----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:05:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.595096400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.568368840000002 0.000000000000000 c 0.000000000000000 0.000000000000000 16.846162320000001 Atomic positions (fractional): *1 Br 0.08495917569941 0.70757761531519 0.47571562172738 79.904 2 Br 0.58495917569941 0.79242238468481 0.52428437827262 79.904 3 Br 0.91504082430059 0.20757761531520 0.02428437827262 79.904 4 Br 0.41504082430059 0.29242238468481 0.97571562172738 79.904 5 Br 0.91504082430059 0.29242238468481 0.52428437827262 79.904 6 Br 0.41504082430059 0.20757761531520 0.47571562172738 79.904 7 Br 0.08495917569941 0.79242238468481 0.97571562172738 79.904 8 Br 0.58495917569941 0.70757761531519 0.02428437827262 79.904 *9 Br 0.80113914476933 0.54999061203767 0.53671125168444 79.904 10 Br 0.30113914476933 0.95000938796233 0.46328874831556 79.904 11 Br 0.19886085523067 0.04999061203767 0.96328874831556 79.904 12 Br 0.69886085523067 0.45000938796232 0.03671125168444 79.904 13 Br 0.19886085523067 0.45000938796232 0.46328874831556 79.904 14 Br 0.69886085523067 0.04999061203767 0.53671125168444 79.904 15 Br 0.80113914476933 0.95000938796233 0.03671125168444 79.904 16 Br 0.30113914476933 0.54999061203767 0.96328874831556 79.904 *17 Br 0.81662694824339 0.73446792884594 0.31338685465564 79.904 18 Br 0.31662694824339 0.76553207115406 0.68661314534436 79.904 19 Br 0.18337305175661 0.23446792884594 0.18661314534436 79.904 20 Br 0.68337305175661 0.26553207115406 0.81338685465564 79.904 21 Br 0.18337305175661 0.26553207115406 0.68661314534436 79.904 22 Br 0.68337305175661 0.23446792884594 0.31338685465564 79.904 23 Br 0.81662694824339 0.76553207115406 0.81338685465564 79.904 24 Br 0.31662694824339 0.73446792884594 0.18661314534436 79.904 *25 Br 0.52945574565362 0.59532524752945 0.38085652985631 79.904 26 Br 0.02945574565362 0.90467475247055 0.61914347014369 79.904 27 Br 0.47054425434638 0.09532524752945 0.11914347014369 79.904 28 Br 0.97054425434638 0.40467475247055 0.88085652985631 79.904 29 Br 0.47054425434638 0.40467475247055 0.61914347014369 79.904 30 Br 0.97054425434638 0.09532524752945 0.38085652985631 79.904 31 Br 0.52945574565362 0.90467475247055 0.88085652985631 79.904 32 Br 0.02945574565362 0.59532524752945 0.11914347014369 79.904 *33 Br 0.86419851244963 0.43145034736992 0.25937729752111 79.904 34 Br 0.36419851244963 0.06854965263008 0.74062270247889 79.904 35 Br 0.13580148755037 0.93145034736992 0.24062270247889 79.904 36 Br 0.63580148755037 0.56854965263008 0.75937729752111 79.904 37 Br 0.13580148755037 0.56854965263008 0.74062270247889 79.904 38 Br 0.63580148755037 0.93145034736992 0.25937729752111 79.904 39 Br 0.86419851244963 0.06854965263008 0.75937729752111 79.904 40 Br 0.36419851244963 0.43145034736992 0.24062270247889 79.904 *41 Pd 0.81335547116579 0.64542693598436 0.42674343578999 106.420 42 Pd 0.31335547116579 0.85457306401564 0.57325656421002 106.420 43 Pd 0.18664452883421 0.14542693598437 0.07325656421002 106.420 44 Pd 0.68664452883421 0.35457306401563 0.92674343578998 106.420 45 Pd 0.18664452883421 0.35457306401563 0.57325656421002 106.420 46 Pd 0.68664452883421 0.14542693598437 0.42674343578999 106.420 47 Pd 0.81335547116579 0.85457306401564 0.92674343578998 106.420 48 Pd 0.31335547116579 0.64542693598436 0.07325656421002 106.420 *49 Tl 0.11178231157855 0.56948938721833 0.30789930337872 204.383 50 Tl 0.61178231157855 0.93051061278167 0.69210069662129 204.383 51 Tl 0.88821768842145 0.06948938721833 0.19210069662129 204.383 52 Tl 0.38821768842145 0.43051061278167 0.80789930337871 204.383 53 Tl 0.88821768842145 0.43051061278167 0.69210069662129 204.383 54 Tl 0.38821768842145 0.06948938721833 0.30789930337872 204.383 55 Tl 0.11178231157855 0.93051061278167 0.80789930337871 204.383 56 Tl 0.61178231157855 0.56948938721833 0.19210069662129 204.383 *57 Tl 0.90509043980509 0.69931919313881 0.64657773329824 204.383 58 Tl 0.40509043980509 0.80068080686119 0.35342226670176 204.383 59 Tl 0.09490956019491 0.19931919313881 0.85342226670176 204.383 60 Tl 0.59490956019491 0.30068080686119 0.14657773329824 204.383 61 Tl 0.09490956019491 0.30068080686119 0.35342226670176 204.383 62 Tl 0.59490956019491 0.19931919313881 0.64657773329824 204.383 63 Tl 0.90509043980509 0.80068080686119 0.14657773329824 204.383 64 Tl 0.40509043980509 0.69931919313881 0.85342226670176 204.383 *65 Tl 0.39336078046664 0.59520387516261 0.58480823136952 204.383 66 Tl 0.89336078046664 0.90479612483739 0.41519176863048 204.383 67 Tl 0.60663921953336 0.09520387516261 0.91519176863048 204.383 68 Tl 0.10663921953336 0.40479612483739 0.08480823136952 204.383 69 Tl 0.60663921953336 0.40479612483739 0.41519176863048 204.383 70 Tl 0.10663921953336 0.09520387516261 0.58480823136952 204.383 71 Tl 0.39336078046664 0.90479612483739 0.08480823136952 204.383 72 Tl 0.89336078046664 0.59520387516261 0.91519176863048 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.595096400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.568368840000002 0.000000000000000 c 0.000000000000000 0.000000000000000 16.846162320000001 Atomic positions (fractional): *1 Br 0.08495917569941 0.70757761531519 0.47571562172738 79.904 > 1 2 Br 0.58495917569941 0.79242238468481 0.52428437827262 79.904 > 2 3 Br 0.91504082430059 0.20757761531520 0.02428437827262 79.904 > 3 4 Br 0.41504082430059 0.29242238468481 0.97571562172738 79.904 > 4 5 Br 0.91504082430059 0.29242238468481 0.52428437827262 79.904 > 5 6 Br 0.41504082430059 0.20757761531520 0.47571562172738 79.904 > 6 7 Br 0.08495917569941 0.79242238468481 0.97571562172738 79.904 > 7 8 Br 0.58495917569941 0.70757761531519 0.02428437827262 79.904 > 8 *9 Br 0.80113914476933 0.54999061203767 0.53671125168444 79.904 > 9 10 Br 0.30113914476933 0.95000938796233 0.46328874831556 79.904 > 10 11 Br 0.19886085523067 0.04999061203767 0.96328874831556 79.904 > 11 12 Br 0.69886085523067 0.45000938796232 0.03671125168444 79.904 > 12 13 Br 0.19886085523067 0.45000938796232 0.46328874831556 79.904 > 13 14 Br 0.69886085523067 0.04999061203767 0.53671125168444 79.904 > 14 15 Br 0.80113914476933 0.95000938796233 0.03671125168444 79.904 > 15 16 Br 0.30113914476933 0.54999061203767 0.96328874831556 79.904 > 16 *17 Br 0.81662694824339 0.73446792884594 0.31338685465564 79.904 > 17 18 Br 0.31662694824339 0.76553207115406 0.68661314534436 79.904 > 18 19 Br 0.18337305175661 0.23446792884594 0.18661314534436 79.904 > 19 20 Br 0.68337305175661 0.26553207115406 0.81338685465564 79.904 > 20 21 Br 0.18337305175661 0.26553207115406 0.68661314534436 79.904 > 21 22 Br 0.68337305175661 0.23446792884594 0.31338685465564 79.904 > 22 23 Br 0.81662694824339 0.76553207115406 0.81338685465564 79.904 > 23 24 Br 0.31662694824339 0.73446792884594 0.18661314534436 79.904 > 24 *25 Br 0.52945574565362 0.59532524752945 0.38085652985631 79.904 > 25 26 Br 0.02945574565362 0.90467475247055 0.61914347014369 79.904 > 26 27 Br 0.47054425434638 0.09532524752945 0.11914347014369 79.904 > 27 28 Br 0.97054425434638 0.40467475247055 0.88085652985631 79.904 > 28 29 Br 0.47054425434638 0.40467475247055 0.61914347014369 79.904 > 29 30 Br 0.97054425434638 0.09532524752945 0.38085652985631 79.904 > 30 31 Br 0.52945574565362 0.90467475247055 0.88085652985631 79.904 > 31 32 Br 0.02945574565362 0.59532524752945 0.11914347014369 79.904 > 32 *33 Br 0.86419851244963 0.43145034736992 0.25937729752111 79.904 > 33 34 Br 0.36419851244963 0.06854965263008 0.74062270247889 79.904 > 34 35 Br 0.13580148755037 0.93145034736992 0.24062270247889 79.904 > 35 36 Br 0.63580148755037 0.56854965263008 0.75937729752111 79.904 > 36 37 Br 0.13580148755037 0.56854965263008 0.74062270247889 79.904 > 37 38 Br 0.63580148755037 0.93145034736992 0.25937729752111 79.904 > 38 39 Br 0.86419851244963 0.06854965263008 0.75937729752111 79.904 > 39 40 Br 0.36419851244963 0.43145034736992 0.24062270247889 79.904 > 40 *41 Pd 0.81335547116579 0.64542693598436 0.42674343578999 106.420 > 41 42 Pd 0.31335547116579 0.85457306401564 0.57325656421002 106.420 > 42 43 Pd 0.18664452883421 0.14542693598437 0.07325656421002 106.420 > 43 44 Pd 0.68664452883421 0.35457306401563 0.92674343578998 106.420 > 44 45 Pd 0.18664452883421 0.35457306401563 0.57325656421002 106.420 > 45 46 Pd 0.68664452883421 0.14542693598437 0.42674343578999 106.420 > 46 47 Pd 0.81335547116579 0.85457306401564 0.92674343578998 106.420 > 47 48 Pd 0.31335547116579 0.64542693598436 0.07325656421002 106.420 > 48 *49 Tl 0.11178231157855 0.56948938721833 0.30789930337872 204.383 > 49 50 Tl 0.61178231157855 0.93051061278167 0.69210069662129 204.383 > 50 51 Tl 0.88821768842145 0.06948938721833 0.19210069662129 204.383 > 51 52 Tl 0.38821768842145 0.43051061278167 0.80789930337871 204.383 > 52 53 Tl 0.88821768842145 0.43051061278167 0.69210069662129 204.383 > 53 54 Tl 0.38821768842145 0.06948938721833 0.30789930337872 204.383 > 54 55 Tl 0.11178231157855 0.93051061278167 0.80789930337871 204.383 > 55 56 Tl 0.61178231157855 0.56948938721833 0.19210069662129 204.383 > 56 *57 Tl 0.90509043980509 0.69931919313881 0.64657773329824 204.383 > 57 58 Tl 0.40509043980509 0.80068080686119 0.35342226670176 204.383 > 58 59 Tl 0.09490956019491 0.19931919313881 0.85342226670176 204.383 > 59 60 Tl 0.59490956019491 0.30068080686119 0.14657773329824 204.383 > 60 61 Tl 0.09490956019491 0.30068080686119 0.35342226670176 204.383 > 61 62 Tl 0.59490956019491 0.19931919313881 0.64657773329824 204.383 > 62 63 Tl 0.90509043980509 0.80068080686119 0.14657773329824 204.383 > 63 64 Tl 0.40509043980509 0.69931919313881 0.85342226670176 204.383 > 64 *65 Tl 0.39336078046664 0.59520387516261 0.58480823136952 204.383 > 65 66 Tl 0.89336078046664 0.90479612483739 0.41519176863048 204.383 > 66 67 Tl 0.60663921953336 0.09520387516261 0.91519176863048 204.383 > 67 68 Tl 0.10663921953336 0.40479612483739 0.08480823136952 204.383 > 68 69 Tl 0.60663921953336 0.40479612483739 0.41519176863048 204.383 > 69 70 Tl 0.10663921953336 0.09520387516261 0.58480823136952 204.383 > 70 71 Tl 0.39336078046664 0.90479612483739 0.08480823136952 204.383 > 71 72 Tl 0.89336078046664 0.59520387516261 0.91519176863048 204.383 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.190192800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.568368840000002 0.000000000000000 c 0.000000000000000 0.000000000000000 16.846162320000001 Atomic positions (fractional): *1 Br 0.04247958784971 0.70757761531519 0.47571562172738 79.904 > 1 2 Br 0.54247958784971 0.70757761531519 0.47571562172738 79.904 > 1 3 Br 0.29247958784971 0.79242238468481 0.52428437827262 79.904 > 2 4 Br 0.79247958784971 0.79242238468481 0.52428437827262 79.904 > 2 5 Br 0.45752041215029 0.20757761531520 0.02428437827262 79.904 > 3 6 Br 0.95752041215029 0.20757761531520 0.02428437827262 79.904 > 3 7 Br 0.20752041215029 0.29242238468481 0.97571562172738 79.904 > 4 8 Br 0.70752041215029 0.29242238468481 0.97571562172738 79.904 > 4 9 Br 0.45752041215029 0.29242238468481 0.52428437827262 79.904 > 5 10 Br 0.95752041215029 0.29242238468481 0.52428437827262 79.904 > 5 11 Br 0.20752041215029 0.20757761531520 0.47571562172738 79.904 > 6 12 Br 0.70752041215029 0.20757761531520 0.47571562172738 79.904 > 6 13 Br 0.04247958784971 0.79242238468481 0.97571562172738 79.904 > 7 14 Br 0.54247958784971 0.79242238468481 0.97571562172738 79.904 > 7 15 Br 0.29247958784971 0.70757761531519 0.02428437827262 79.904 > 8 16 Br 0.79247958784971 0.70757761531519 0.02428437827262 79.904 > 8 *17 Br 0.40056957238466 0.54999061203767 0.53671125168444 79.904 > 9 18 Br 0.90056957238466 0.54999061203767 0.53671125168444 79.904 > 9 19 Br 0.15056957238466 0.95000938796233 0.46328874831556 79.904 > 10 20 Br 0.65056957238466 0.95000938796233 0.46328874831556 79.904 > 10 21 Br 0.09943042761534 0.04999061203767 0.96328874831556 79.904 > 11 22 Br 0.59943042761534 0.04999061203767 0.96328874831556 79.904 > 11 23 Br 0.34943042761534 0.45000938796232 0.03671125168444 79.904 > 12 24 Br 0.84943042761534 0.45000938796232 0.03671125168444 79.904 > 12 25 Br 0.09943042761534 0.45000938796232 0.46328874831556 79.904 > 13 26 Br 0.59943042761534 0.45000938796232 0.46328874831556 79.904 > 13 27 Br 0.34943042761534 0.04999061203767 0.53671125168444 79.904 > 14 28 Br 0.84943042761534 0.04999061203767 0.53671125168444 79.904 > 14 29 Br 0.40056957238466 0.95000938796233 0.03671125168444 79.904 > 15 30 Br 0.90056957238466 0.95000938796233 0.03671125168444 79.904 > 15 31 Br 0.15056957238466 0.54999061203767 0.96328874831556 79.904 > 16 32 Br 0.65056957238466 0.54999061203767 0.96328874831556 79.904 > 16 *33 Br 0.40831347412169 0.73446792884594 0.31338685465564 79.904 > 17 34 Br 0.90831347412169 0.73446792884594 0.31338685465564 79.904 > 17 35 Br 0.15831347412169 0.76553207115406 0.68661314534436 79.904 > 18 36 Br 0.65831347412169 0.76553207115406 0.68661314534436 79.904 > 18 37 Br 0.09168652587831 0.23446792884594 0.18661314534436 79.904 > 19 38 Br 0.59168652587831 0.23446792884594 0.18661314534436 79.904 > 19 39 Br 0.34168652587831 0.26553207115406 0.81338685465564 79.904 > 20 40 Br 0.84168652587831 0.26553207115406 0.81338685465564 79.904 > 20 41 Br 0.09168652587831 0.26553207115406 0.68661314534436 79.904 > 21 42 Br 0.59168652587831 0.26553207115406 0.68661314534436 79.904 > 21 43 Br 0.34168652587831 0.23446792884594 0.31338685465564 79.904 > 22 44 Br 0.84168652587831 0.23446792884594 0.31338685465564 79.904 > 22 45 Br 0.40831347412169 0.76553207115406 0.81338685465564 79.904 > 23 46 Br 0.90831347412169 0.76553207115406 0.81338685465564 79.904 > 23 47 Br 0.15831347412169 0.73446792884594 0.18661314534436 79.904 > 24 48 Br 0.65831347412169 0.73446792884594 0.18661314534436 79.904 > 24 *49 Br 0.26472787282681 0.59532524752945 0.38085652985631 79.904 > 25 50 Br 0.76472787282681 0.59532524752945 0.38085652985631 79.904 > 25 51 Br 0.01472787282681 0.90467475247055 0.61914347014369 79.904 > 26 52 Br 0.51472787282681 0.90467475247055 0.61914347014369 79.904 > 26 53 Br 0.23527212717319 0.09532524752945 0.11914347014369 79.904 > 27 54 Br 0.73527212717319 0.09532524752945 0.11914347014369 79.904 > 27 55 Br 0.48527212717319 0.40467475247055 0.88085652985631 79.904 > 28 56 Br 0.98527212717319 0.40467475247055 0.88085652985631 79.904 > 28 57 Br 0.23527212717319 0.40467475247055 0.61914347014369 79.904 > 29 58 Br 0.73527212717319 0.40467475247055 0.61914347014369 79.904 > 29 59 Br 0.48527212717319 0.09532524752945 0.38085652985631 79.904 > 30 60 Br 0.98527212717319 0.09532524752945 0.38085652985631 79.904 > 30 61 Br 0.26472787282681 0.90467475247055 0.88085652985631 79.904 > 31 62 Br 0.76472787282681 0.90467475247055 0.88085652985631 79.904 > 31 63 Br 0.01472787282681 0.59532524752945 0.11914347014369 79.904 > 32 64 Br 0.51472787282681 0.59532524752945 0.11914347014369 79.904 > 32 *65 Br 0.43209925622482 0.43145034736992 0.25937729752111 79.904 > 33 66 Br 0.93209925622482 0.43145034736992 0.25937729752111 79.904 > 33 67 Br 0.18209925622482 0.06854965263008 0.74062270247889 79.904 > 34 68 Br 0.68209925622482 0.06854965263008 0.74062270247889 79.904 > 34 69 Br 0.06790074377518 0.93145034736992 0.24062270247889 79.904 > 35 70 Br 0.56790074377518 0.93145034736992 0.24062270247889 79.904 > 35 71 Br 0.31790074377518 0.56854965263008 0.75937729752111 79.904 > 36 72 Br 0.81790074377518 0.56854965263008 0.75937729752111 79.904 > 36 73 Br 0.06790074377518 0.56854965263008 0.74062270247889 79.904 > 37 74 Br 0.56790074377518 0.56854965263008 0.74062270247889 79.904 > 37 75 Br 0.31790074377518 0.93145034736992 0.25937729752111 79.904 > 38 76 Br 0.81790074377518 0.93145034736992 0.25937729752111 79.904 > 38 77 Br 0.43209925622482 0.06854965263008 0.75937729752111 79.904 > 39 78 Br 0.93209925622482 0.06854965263008 0.75937729752111 79.904 > 39 79 Br 0.18209925622482 0.43145034736992 0.24062270247889 79.904 > 40 80 Br 0.68209925622482 0.43145034736992 0.24062270247889 79.904 > 40 *81 Pd 0.40667773558290 0.64542693598436 0.42674343578999 106.420 > 41 82 Pd 0.90667773558290 0.64542693598436 0.42674343578999 106.420 > 41 83 Pd 0.15667773558290 0.85457306401564 0.57325656421002 106.420 > 42 84 Pd 0.65667773558290 0.85457306401564 0.57325656421002 106.420 > 42 85 Pd 0.09332226441710 0.14542693598437 0.07325656421002 106.420 > 43 86 Pd 0.59332226441710 0.14542693598437 0.07325656421002 106.420 > 43 87 Pd 0.34332226441710 0.35457306401563 0.92674343578998 106.420 > 44 88 Pd 0.84332226441710 0.35457306401563 0.92674343578998 106.420 > 44 89 Pd 0.09332226441710 0.35457306401563 0.57325656421002 106.420 > 45 90 Pd 0.59332226441710 0.35457306401563 0.57325656421002 106.420 > 45 91 Pd 0.34332226441710 0.14542693598437 0.42674343578999 106.420 > 46 92 Pd 0.84332226441710 0.14542693598437 0.42674343578999 106.420 > 46 93 Pd 0.40667773558290 0.85457306401564 0.92674343578998 106.420 > 47 94 Pd 0.90667773558290 0.85457306401564 0.92674343578998 106.420 > 47 95 Pd 0.15667773558290 0.64542693598436 0.07325656421002 106.420 > 48 96 Pd 0.65667773558290 0.64542693598436 0.07325656421002 106.420 > 48 *97 Tl 0.05589115578927 0.56948938721833 0.30789930337872 204.383 > 49 98 Tl 0.55589115578927 0.56948938721833 0.30789930337872 204.383 > 49 99 Tl 0.30589115578927 0.93051061278167 0.69210069662129 204.383 > 50 100 Tl 0.80589115578927 0.93051061278167 0.69210069662129 204.383 > 50 101 Tl 0.44410884421073 0.06948938721833 0.19210069662129 204.383 > 51 102 Tl 0.94410884421073 0.06948938721833 0.19210069662129 204.383 > 51 103 Tl 0.19410884421073 0.43051061278167 0.80789930337871 204.383 > 52 104 Tl 0.69410884421073 0.43051061278167 0.80789930337871 204.383 > 52 105 Tl 0.44410884421073 0.43051061278167 0.69210069662129 204.383 > 53 106 Tl 0.94410884421073 0.43051061278167 0.69210069662129 204.383 > 53 107 Tl 0.19410884421073 0.06948938721833 0.30789930337872 204.383 > 54 108 Tl 0.69410884421073 0.06948938721833 0.30789930337872 204.383 > 54 109 Tl 0.05589115578927 0.93051061278167 0.80789930337871 204.383 > 55 110 Tl 0.55589115578927 0.93051061278167 0.80789930337871 204.383 > 55 111 Tl 0.30589115578927 0.56948938721833 0.19210069662129 204.383 > 56 112 Tl 0.80589115578927 0.56948938721833 0.19210069662129 204.383 > 56 *113 Tl 0.45254521990254 0.69931919313881 0.64657773329824 204.383 > 57 114 Tl 0.95254521990254 0.69931919313881 0.64657773329824 204.383 > 57 115 Tl 0.20254521990254 0.80068080686119 0.35342226670176 204.383 > 58 116 Tl 0.70254521990254 0.80068080686119 0.35342226670176 204.383 > 58 117 Tl 0.04745478009746 0.19931919313881 0.85342226670176 204.383 > 59 118 Tl 0.54745478009746 0.19931919313881 0.85342226670176 204.383 > 59 119 Tl 0.29745478009746 0.30068080686119 0.14657773329824 204.383 > 60 120 Tl 0.79745478009746 0.30068080686119 0.14657773329824 204.383 > 60 121 Tl 0.04745478009746 0.30068080686119 0.35342226670176 204.383 > 61 122 Tl 0.54745478009746 0.30068080686119 0.35342226670176 204.383 > 61 123 Tl 0.29745478009746 0.19931919313881 0.64657773329824 204.383 > 62 124 Tl 0.79745478009746 0.19931919313881 0.64657773329824 204.383 > 62 125 Tl 0.45254521990254 0.80068080686119 0.14657773329824 204.383 > 63 126 Tl 0.95254521990254 0.80068080686119 0.14657773329824 204.383 > 63 127 Tl 0.20254521990254 0.69931919313881 0.85342226670176 204.383 > 64 128 Tl 0.70254521990254 0.69931919313881 0.85342226670176 204.383 > 64 *129 Tl 0.19668039023332 0.59520387516261 0.58480823136952 204.383 > 65 130 Tl 0.69668039023332 0.59520387516261 0.58480823136952 204.383 > 65 131 Tl 0.44668039023332 0.90479612483739 0.41519176863048 204.383 > 66 132 Tl 0.94668039023332 0.90479612483739 0.41519176863048 204.383 > 66 133 Tl 0.30331960976668 0.09520387516261 0.91519176863048 204.383 > 67 134 Tl 0.80331960976668 0.09520387516261 0.91519176863048 204.383 > 67 135 Tl 0.05331960976668 0.40479612483739 0.08480823136952 204.383 > 68 136 Tl 0.55331960976668 0.40479612483739 0.08480823136952 204.383 > 68 137 Tl 0.30331960976668 0.40479612483739 0.41519176863048 204.383 > 69 138 Tl 0.80331960976668 0.40479612483739 0.41519176863048 204.383 > 69 139 Tl 0.05331960976668 0.09520387516261 0.58480823136952 204.383 > 70 140 Tl 0.55331960976668 0.09520387516261 0.58480823136952 204.383 > 70 141 Tl 0.19668039023332 0.90479612483739 0.08480823136952 204.383 > 71 142 Tl 0.69668039023332 0.90479612483739 0.08480823136952 204.383 > 71 143 Tl 0.44668039023332 0.59520387516261 0.91519176863048 204.383 > 72 144 Tl 0.94668039023332 0.59520387516261 0.91519176863048 204.383 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7883719 0.0000000 0.0000000 0.0000000 6.5556563 0.0000000 0.0000000 0.0000000 7.5919410 -------------------------- Born effective charges -------------------------- 1 Br -1.5223959 0.0227267 0.1510713 -0.1360542 -0.6356315 -0.2512221 0.0855470 -0.1136269 -1.3529484 2 Br -1.5223959 -0.0227267 -0.1510713 0.1360542 -0.6356315 -0.2512221 -0.0855470 -0.1136269 -1.3529484 3 Br -1.5223959 -0.0227267 0.1510713 0.1360542 -0.6356315 0.2512221 0.0855470 0.1136269 -1.3529484 4 Br -1.5223959 0.0227267 -0.1510713 -0.1360542 -0.6356315 0.2512221 -0.0855470 0.1136269 -1.3529484 5 Br -1.5223959 0.0227267 0.1510713 -0.1360542 -0.6356315 -0.2512221 0.0855470 -0.1136269 -1.3529484 6 Br -1.5223959 -0.0227267 -0.1510713 0.1360542 -0.6356315 -0.2512221 -0.0855470 -0.1136269 -1.3529484 7 Br -1.5223959 -0.0227267 0.1510713 0.1360542 -0.6356315 0.2512221 0.0855470 0.1136269 -1.3529484 8 Br -1.5223959 0.0227267 -0.1510713 -0.1360542 -0.6356315 0.2512221 -0.0855470 0.1136269 -1.3529484 9 Br -0.7242268 -0.0247240 0.1165370 -0.1305991 -1.5128914 0.1969108 0.0720299 0.1518041 -1.7556244 10 Br -0.7242268 0.0247240 -0.1165370 0.1305991 -1.5128914 0.1969108 -0.0720299 0.1518041 -1.7556244 11 Br -0.7242268 0.0247240 0.1165370 0.1305991 -1.5128914 -0.1969108 0.0720299 -0.1518041 -1.7556244 12 Br -0.7242268 -0.0247240 -0.1165370 -0.1305991 -1.5128914 -0.1969108 -0.0720299 -0.1518041 -1.7556244 13 Br -0.7242268 -0.0247240 0.1165370 -0.1305991 -1.5128914 0.1969108 0.0720299 0.1518041 -1.7556244 14 Br -0.7242268 0.0247240 -0.1165370 0.1305991 -1.5128914 0.1969108 -0.0720299 0.1518041 -1.7556244 15 Br -0.7242268 0.0247240 0.1165370 0.1305991 -1.5128914 -0.1969108 0.0720299 -0.1518041 -1.7556244 16 Br -0.7242268 -0.0247240 -0.1165370 -0.1305991 -1.5128914 -0.1969108 -0.0720299 -0.1518041 -1.7556244 17 Br -0.7193976 0.3080955 0.0946427 0.3035606 -1.4127534 -0.0213343 0.0075600 0.3563884 -0.9772018 18 Br -0.7193976 -0.3080955 -0.0946427 -0.3035606 -1.4127534 -0.0213343 -0.0075600 0.3563884 -0.9772018 19 Br -0.7193976 -0.3080955 0.0946427 -0.3035606 -1.4127534 0.0213343 0.0075600 -0.3563884 -0.9772018 20 Br -0.7193976 0.3080955 -0.0946427 0.3035606 -1.4127534 0.0213343 -0.0075600 -0.3563884 -0.9772018 21 Br -0.7193976 0.3080955 0.0946427 0.3035606 -1.4127534 -0.0213343 0.0075600 0.3563884 -0.9772018 22 Br -0.7193976 -0.3080955 -0.0946427 -0.3035606 -1.4127534 -0.0213343 -0.0075600 0.3563884 -0.9772018 23 Br -0.7193976 -0.3080955 0.0946427 -0.3035606 -1.4127534 0.0213343 0.0075600 -0.3563884 -0.9772018 24 Br -0.7193976 0.3080955 -0.0946427 0.3035606 -1.4127534 0.0213343 -0.0075600 -0.3563884 -0.9772018 25 Br -1.3127950 -0.1614036 -0.0975032 -0.2817421 -1.2279275 -0.3516603 -0.0534364 -0.2187241 -1.2855106 26 Br -1.3127950 0.1614036 0.0975032 0.2817421 -1.2279275 -0.3516603 0.0534364 -0.2187241 -1.2855106 27 Br -1.3127950 0.1614036 -0.0975032 0.2817421 -1.2279275 0.3516603 -0.0534364 0.2187241 -1.2855106 28 Br -1.3127950 -0.1614036 0.0975032 -0.2817421 -1.2279275 0.3516603 0.0534364 0.2187241 -1.2855106 29 Br -1.3127950 -0.1614036 -0.0975032 -0.2817421 -1.2279275 -0.3516603 -0.0534364 -0.2187241 -1.2855106 30 Br -1.3127950 0.1614036 0.0975032 0.2817421 -1.2279275 -0.3516603 0.0534364 -0.2187241 -1.2855106 31 Br -1.3127950 0.1614036 -0.0975032 0.2817421 -1.2279275 0.3516603 -0.0534364 0.2187241 -1.2855106 32 Br -1.3127950 -0.1614036 0.0975032 -0.2817421 -1.2279275 0.3516603 0.0534364 0.2187241 -1.2855106 33 Br -2.0539884 0.0167784 -0.2519658 0.0095055 -2.1523820 0.3043047 -0.1687906 0.1933540 -1.9028863 34 Br -2.0539884 -0.0167784 0.2519658 -0.0095055 -2.1523820 0.3043047 0.1687906 0.1933540 -1.9028863 35 Br -2.0539884 -0.0167784 -0.2519658 -0.0095055 -2.1523820 -0.3043047 -0.1687906 -0.1933540 -1.9028863 36 Br -2.0539884 0.0167784 0.2519658 0.0095055 -2.1523820 -0.3043047 0.1687906 -0.1933540 -1.9028863 37 Br -2.0539884 0.0167784 -0.2519658 0.0095055 -2.1523820 0.3043047 -0.1687906 0.1933540 -1.9028863 38 Br -2.0539884 -0.0167784 0.2519658 -0.0095055 -2.1523820 0.3043047 0.1687906 0.1933540 -1.9028863 39 Br -2.0539884 -0.0167784 -0.2519658 -0.0095055 -2.1523820 -0.3043047 -0.1687906 -0.1933540 -1.9028863 40 Br -2.0539884 0.0167784 0.2519658 0.0095055 -2.1523820 -0.3043047 0.1687906 -0.1933540 -1.9028863 41 Pd 0.7615941 0.7309587 0.5580397 0.7001983 0.4747588 -0.5273629 0.5734648 -0.8105901 0.6546179 42 Pd 0.7615941 -0.7309587 -0.5580397 -0.7001983 0.4747588 -0.5273629 -0.5734648 -0.8105901 0.6546179 43 Pd 0.7615941 -0.7309587 0.5580397 -0.7001983 0.4747588 0.5273629 0.5734648 0.8105901 0.6546179 44 Pd 0.7615941 0.7309587 -0.5580397 0.7001983 0.4747588 0.5273629 -0.5734648 0.8105901 0.6546179 45 Pd 0.7615941 0.7309587 0.5580397 0.7001983 0.4747588 -0.5273629 0.5734648 -0.8105901 0.6546179 46 Pd 0.7615941 -0.7309587 -0.5580397 -0.7001983 0.4747588 -0.5273629 -0.5734648 -0.8105901 0.6546179 47 Pd 0.7615941 -0.7309587 0.5580397 -0.7001983 0.4747588 0.5273629 0.5734648 0.8105901 0.6546179 48 Pd 0.7615941 0.7309587 -0.5580397 0.7001983 0.4747588 0.5273629 -0.5734648 0.8105901 0.6546179 49 Tl 1.8735242 -0.3309471 -0.2442416 -0.1737822 2.1738162 0.1893156 -0.0106739 0.4307176 2.1549465 50 Tl 1.8735242 0.3309471 0.2442416 0.1737822 2.1738162 0.1893156 0.0106739 0.4307176 2.1549465 51 Tl 1.8735242 0.3309471 -0.2442416 0.1737822 2.1738162 -0.1893156 -0.0106739 -0.4307176 2.1549465 52 Tl 1.8735242 -0.3309471 0.2442416 -0.1737822 2.1738162 -0.1893156 0.0106739 -0.4307176 2.1549465 53 Tl 1.8735242 -0.3309471 -0.2442416 -0.1737822 2.1738162 0.1893156 -0.0106739 0.4307176 2.1549465 54 Tl 1.8735242 0.3309471 0.2442416 0.1737822 2.1738162 0.1893156 0.0106739 0.4307176 2.1549465 55 Tl 1.8735242 0.3309471 -0.2442416 0.1737822 2.1738162 -0.1893156 -0.0106739 -0.4307176 2.1549465 56 Tl 1.8735242 -0.3309471 0.2442416 -0.1737822 2.1738162 -0.1893156 0.0106739 -0.4307176 2.1549465 57 Tl 1.8106396 0.1739891 0.2644083 0.0444707 2.0626757 -0.0287953 -0.0521505 0.0903507 2.4336790 58 Tl 1.8106396 -0.1739891 -0.2644083 -0.0444707 2.0626757 -0.0287953 0.0521505 0.0903507 2.4336790 59 Tl 1.8106396 -0.1739891 0.2644083 -0.0444707 2.0626757 0.0287953 -0.0521505 -0.0903507 2.4336790 60 Tl 1.8106396 0.1739891 -0.2644083 0.0444707 2.0626757 0.0287953 0.0521505 -0.0903507 2.4336790 61 Tl 1.8106396 0.1739891 0.2644083 0.0444707 2.0626757 -0.0287953 -0.0521505 0.0903507 2.4336790 62 Tl 1.8106396 -0.1739891 -0.2644083 -0.0444707 2.0626757 -0.0287953 0.0521505 0.0903507 2.4336790 63 Tl 1.8106396 -0.1739891 0.2644083 -0.0444707 2.0626757 0.0287953 -0.0521505 -0.0903507 2.4336790 64 Tl 1.8106396 0.1739891 -0.2644083 0.0444707 2.0626757 0.0287953 0.0521505 -0.0903507 2.4336790 65 Tl 1.8870460 -0.3365457 -0.2877982 -0.0539015 2.2303352 0.1003553 -0.2425397 -0.0306048 2.0309280 66 Tl 1.8870460 0.3365457 0.2877982 0.0539015 2.2303352 0.1003553 0.2425397 -0.0306048 2.0309280 67 Tl 1.8870460 0.3365457 -0.2877982 0.0539015 2.2303352 -0.1003553 -0.2425397 0.0306048 2.0309280 68 Tl 1.8870460 -0.3365457 0.2877982 -0.0539015 2.2303352 -0.1003553 0.2425397 0.0306048 2.0309280 69 Tl 1.8870460 -0.3365457 -0.2877982 -0.0539015 2.2303352 0.1003553 -0.2425397 -0.0306048 2.0309280 70 Tl 1.8870460 0.3365457 0.2877982 0.0539015 2.2303352 0.1003553 0.2425397 -0.0306048 2.0309280 71 Tl 1.8870460 0.3365457 -0.2877982 0.0539015 2.2303352 -0.1003553 -0.2425397 0.0306048 2.0309280 72 Tl 1.8870460 -0.3365457 0.2877982 -0.0539015 2.2303352 -0.1003553 0.2425397 0.0306048 2.0309280 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 46872/46872 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5994 Number of blocks in projector: 5994 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 52 (1) Compute compressed projector. (1) Use standard solver. (1) 34 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5994, 5913), data: False |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1278), data: False |-- (1296, 34), data: (1296, 52) @ (52, 34) |-- (296, 278), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 232), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 30), data: (1296, 48) @ (48, 30) |-- (296, 282), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 232), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 278), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 1120 - Time: 2.153 Solver_block: 200 / 1120 - Time: 1.941 Solver_block: 300 / 1120 - Time: 1.884 Solver_block: 400 / 1120 - Time: 1.964 Solver_block: 500 / 1120 - Time: 2.059 Solver_block: 600 / 1120 - Time: 1.986 Solver_block: 700 / 1120 - Time: 1.834 Solver_block: 800 / 1120 - Time: 1.945 Solver_block: 900 / 1120 - Time: 2.644 Solver_block: 1000 / 1120 - Time: 2.061 Solver_block: 1100 / 1120 - Time: 2.612 Solver_block: 1120 / 1120 - Time: 0.735 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 24.918 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 46872/46872 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5994 Number of blocks in projector: 5994 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 52 (1) Compute compressed projector. (1) Use standard solver. (1) 34 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5994, 5913), data: False |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1278), data: False |-- (1296, 34), data: (1296, 52) @ (52, 34) |-- (296, 278), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 232), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 30), data: (1296, 48) @ (48, 30) |-- (296, 282), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 232), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 278), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:07:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:07:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.595096400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.568368840000002 0.000000000000000 c 0.000000000000000 0.000000000000000 16.846162320000001 Atomic positions (fractional): 1 Br 0.08495917569941 0.70757761531519 0.47571562172738 79.904 2 Br 0.58495917569941 0.79242238468481 0.52428437827262 79.904 3 Br 0.91504082430059 0.20757761531520 0.02428437827262 79.904 4 Br 0.41504082430059 0.29242238468481 0.97571562172738 79.904 5 Br 0.91504082430059 0.29242238468481 0.52428437827262 79.904 6 Br 0.41504082430059 0.20757761531520 0.47571562172738 79.904 7 Br 0.08495917569941 0.79242238468481 0.97571562172738 79.904 8 Br 0.58495917569941 0.70757761531519 0.02428437827262 79.904 9 Br 0.80113914476933 0.54999061203767 0.53671125168444 79.904 10 Br 0.30113914476933 0.95000938796233 0.46328874831556 79.904 11 Br 0.19886085523067 0.04999061203767 0.96328874831556 79.904 12 Br 0.69886085523067 0.45000938796232 0.03671125168444 79.904 13 Br 0.19886085523067 0.45000938796232 0.46328874831556 79.904 14 Br 0.69886085523067 0.04999061203767 0.53671125168444 79.904 15 Br 0.80113914476933 0.95000938796233 0.03671125168444 79.904 16 Br 0.30113914476933 0.54999061203767 0.96328874831556 79.904 17 Br 0.81662694824339 0.73446792884594 0.31338685465564 79.904 18 Br 0.31662694824339 0.76553207115406 0.68661314534436 79.904 19 Br 0.18337305175661 0.23446792884594 0.18661314534436 79.904 20 Br 0.68337305175661 0.26553207115406 0.81338685465564 79.904 21 Br 0.18337305175661 0.26553207115406 0.68661314534436 79.904 22 Br 0.68337305175661 0.23446792884594 0.31338685465564 79.904 23 Br 0.81662694824339 0.76553207115406 0.81338685465564 79.904 24 Br 0.31662694824339 0.73446792884594 0.18661314534436 79.904 25 Br 0.52945574565362 0.59532524752945 0.38085652985631 79.904 26 Br 0.02945574565362 0.90467475247055 0.61914347014369 79.904 27 Br 0.47054425434638 0.09532524752945 0.11914347014369 79.904 28 Br 0.97054425434638 0.40467475247055 0.88085652985631 79.904 29 Br 0.47054425434638 0.40467475247055 0.61914347014369 79.904 30 Br 0.97054425434638 0.09532524752945 0.38085652985631 79.904 31 Br 0.52945574565362 0.90467475247055 0.88085652985631 79.904 32 Br 0.02945574565362 0.59532524752945 0.11914347014369 79.904 33 Br 0.86419851244963 0.43145034736992 0.25937729752111 79.904 34 Br 0.36419851244963 0.06854965263008 0.74062270247889 79.904 35 Br 0.13580148755037 0.93145034736992 0.24062270247889 79.904 36 Br 0.63580148755037 0.56854965263008 0.75937729752111 79.904 37 Br 0.13580148755037 0.56854965263008 0.74062270247889 79.904 38 Br 0.63580148755037 0.93145034736992 0.25937729752111 79.904 39 Br 0.86419851244963 0.06854965263008 0.75937729752111 79.904 40 Br 0.36419851244963 0.43145034736992 0.24062270247889 79.904 41 Pd 0.81335547116579 0.64542693598436 0.42674343578999 106.420 42 Pd 0.31335547116579 0.85457306401564 0.57325656421002 106.420 43 Pd 0.18664452883421 0.14542693598437 0.07325656421002 106.420 44 Pd 0.68664452883421 0.35457306401563 0.92674343578998 106.420 45 Pd 0.18664452883421 0.35457306401563 0.57325656421002 106.420 46 Pd 0.68664452883421 0.14542693598437 0.42674343578999 106.420 47 Pd 0.81335547116579 0.85457306401564 0.92674343578998 106.420 48 Pd 0.31335547116579 0.64542693598436 0.07325656421002 106.420 49 Tl 0.11178231157855 0.56948938721833 0.30789930337872 204.383 50 Tl 0.61178231157855 0.93051061278167 0.69210069662129 204.383 51 Tl 0.88821768842145 0.06948938721833 0.19210069662129 204.383 52 Tl 0.38821768842145 0.43051061278167 0.80789930337871 204.383 53 Tl 0.88821768842145 0.43051061278167 0.69210069662129 204.383 54 Tl 0.38821768842145 0.06948938721833 0.30789930337872 204.383 55 Tl 0.11178231157855 0.93051061278167 0.80789930337871 204.383 56 Tl 0.61178231157855 0.56948938721833 0.19210069662129 204.383 57 Tl 0.90509043980509 0.69931919313881 0.64657773329824 204.383 58 Tl 0.40509043980509 0.80068080686119 0.35342226670176 204.383 59 Tl 0.09490956019491 0.19931919313881 0.85342226670176 204.383 60 Tl 0.59490956019491 0.30068080686119 0.14657773329824 204.383 61 Tl 0.09490956019491 0.30068080686119 0.35342226670176 204.383 62 Tl 0.59490956019491 0.19931919313881 0.64657773329824 204.383 63 Tl 0.90509043980509 0.80068080686119 0.14657773329824 204.383 64 Tl 0.40509043980509 0.69931919313881 0.85342226670176 204.383 65 Tl 0.39336078046664 0.59520387516261 0.58480823136952 204.383 66 Tl 0.89336078046664 0.90479612483739 0.41519176863048 204.383 67 Tl 0.60663921953336 0.09520387516261 0.91519176863048 204.383 68 Tl 0.10663921953336 0.40479612483739 0.08480823136952 204.383 69 Tl 0.60663921953336 0.40479612483739 0.41519176863048 204.383 70 Tl 0.10663921953336 0.09520387516261 0.58480823136952 204.383 71 Tl 0.39336078046664 0.90479612483739 0.08480823136952 204.383 72 Tl 0.89336078046664 0.59520387516261 0.91519176863048 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.190192800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.568368840000002 0.000000000000000 c 0.000000000000000 0.000000000000000 16.846162320000001 Atomic positions (fractional): 1 Br 0.04247958784971 0.70757761531519 0.47571562172738 79.904 > 1 2 Br 0.54247958784971 0.70757761531519 0.47571562172738 79.904 > 1 3 Br 0.29247958784971 0.79242238468481 0.52428437827262 79.904 > 3 4 Br 0.79247958784971 0.79242238468481 0.52428437827262 79.904 > 3 5 Br 0.45752041215029 0.20757761531520 0.02428437827262 79.904 > 5 6 Br 0.95752041215029 0.20757761531520 0.02428437827262 79.904 > 5 7 Br 0.20752041215029 0.29242238468481 0.97571562172738 79.904 > 7 8 Br 0.70752041215029 0.29242238468481 0.97571562172738 79.904 > 7 9 Br 0.45752041215029 0.29242238468481 0.52428437827262 79.904 > 9 10 Br 0.95752041215029 0.29242238468481 0.52428437827262 79.904 > 9 11 Br 0.20752041215029 0.20757761531520 0.47571562172738 79.904 > 11 12 Br 0.70752041215029 0.20757761531520 0.47571562172738 79.904 > 11 13 Br 0.04247958784971 0.79242238468481 0.97571562172738 79.904 > 13 14 Br 0.54247958784971 0.79242238468481 0.97571562172738 79.904 > 13 15 Br 0.29247958784971 0.70757761531519 0.02428437827262 79.904 > 15 16 Br 0.79247958784971 0.70757761531519 0.02428437827262 79.904 > 15 17 Br 0.40056957238466 0.54999061203767 0.53671125168444 79.904 > 17 18 Br 0.90056957238466 0.54999061203767 0.53671125168444 79.904 > 17 19 Br 0.15056957238466 0.95000938796233 0.46328874831556 79.904 > 19 20 Br 0.65056957238466 0.95000938796233 0.46328874831556 79.904 > 19 21 Br 0.09943042761534 0.04999061203767 0.96328874831556 79.904 > 21 22 Br 0.59943042761534 0.04999061203767 0.96328874831556 79.904 > 21 23 Br 0.34943042761534 0.45000938796232 0.03671125168444 79.904 > 23 24 Br 0.84943042761534 0.45000938796232 0.03671125168444 79.904 > 23 25 Br 0.09943042761534 0.45000938796232 0.46328874831556 79.904 > 25 26 Br 0.59943042761534 0.45000938796232 0.46328874831556 79.904 > 25 27 Br 0.34943042761534 0.04999061203767 0.53671125168444 79.904 > 27 28 Br 0.84943042761534 0.04999061203767 0.53671125168444 79.904 > 27 29 Br 0.40056957238466 0.95000938796233 0.03671125168444 79.904 > 29 30 Br 0.90056957238466 0.95000938796233 0.03671125168444 79.904 > 29 31 Br 0.15056957238466 0.54999061203767 0.96328874831556 79.904 > 31 32 Br 0.65056957238466 0.54999061203767 0.96328874831556 79.904 > 31 33 Br 0.40831347412169 0.73446792884594 0.31338685465564 79.904 > 33 34 Br 0.90831347412169 0.73446792884594 0.31338685465564 79.904 > 33 35 Br 0.15831347412169 0.76553207115406 0.68661314534436 79.904 > 35 36 Br 0.65831347412169 0.76553207115406 0.68661314534436 79.904 > 35 37 Br 0.09168652587831 0.23446792884594 0.18661314534436 79.904 > 37 38 Br 0.59168652587831 0.23446792884594 0.18661314534436 79.904 > 37 39 Br 0.34168652587831 0.26553207115406 0.81338685465564 79.904 > 39 40 Br 0.84168652587831 0.26553207115406 0.81338685465564 79.904 > 39 41 Br 0.09168652587831 0.26553207115406 0.68661314534436 79.904 > 41 42 Br 0.59168652587831 0.26553207115406 0.68661314534436 79.904 > 41 43 Br 0.34168652587831 0.23446792884594 0.31338685465564 79.904 > 43 44 Br 0.84168652587831 0.23446792884594 0.31338685465564 79.904 > 43 45 Br 0.40831347412169 0.76553207115406 0.81338685465564 79.904 > 45 46 Br 0.90831347412169 0.76553207115406 0.81338685465564 79.904 > 45 47 Br 0.15831347412169 0.73446792884594 0.18661314534436 79.904 > 47 48 Br 0.65831347412169 0.73446792884594 0.18661314534436 79.904 > 47 49 Br 0.26472787282681 0.59532524752945 0.38085652985631 79.904 > 49 50 Br 0.76472787282681 0.59532524752945 0.38085652985631 79.904 > 49 51 Br 0.01472787282681 0.90467475247055 0.61914347014369 79.904 > 51 52 Br 0.51472787282681 0.90467475247055 0.61914347014369 79.904 > 51 53 Br 0.23527212717319 0.09532524752945 0.11914347014369 79.904 > 53 54 Br 0.73527212717319 0.09532524752945 0.11914347014369 79.904 > 53 55 Br 0.48527212717319 0.40467475247055 0.88085652985631 79.904 > 55 56 Br 0.98527212717319 0.40467475247055 0.88085652985631 79.904 > 55 57 Br 0.23527212717319 0.40467475247055 0.61914347014369 79.904 > 57 58 Br 0.73527212717319 0.40467475247055 0.61914347014369 79.904 > 57 59 Br 0.48527212717319 0.09532524752945 0.38085652985631 79.904 > 59 60 Br 0.98527212717319 0.09532524752945 0.38085652985631 79.904 > 59 61 Br 0.26472787282681 0.90467475247055 0.88085652985631 79.904 > 61 62 Br 0.76472787282681 0.90467475247055 0.88085652985631 79.904 > 61 63 Br 0.01472787282681 0.59532524752945 0.11914347014369 79.904 > 63 64 Br 0.51472787282681 0.59532524752945 0.11914347014369 79.904 > 63 65 Br 0.43209925622482 0.43145034736992 0.25937729752111 79.904 > 65 66 Br 0.93209925622482 0.43145034736992 0.25937729752111 79.904 > 65 67 Br 0.18209925622482 0.06854965263008 0.74062270247889 79.904 > 67 68 Br 0.68209925622482 0.06854965263008 0.74062270247889 79.904 > 67 69 Br 0.06790074377518 0.93145034736992 0.24062270247889 79.904 > 69 70 Br 0.56790074377518 0.93145034736992 0.24062270247889 79.904 > 69 71 Br 0.31790074377518 0.56854965263008 0.75937729752111 79.904 > 71 72 Br 0.81790074377518 0.56854965263008 0.75937729752111 79.904 > 71 73 Br 0.06790074377518 0.56854965263008 0.74062270247889 79.904 > 73 74 Br 0.56790074377518 0.56854965263008 0.74062270247889 79.904 > 73 75 Br 0.31790074377518 0.93145034736992 0.25937729752111 79.904 > 75 76 Br 0.81790074377518 0.93145034736992 0.25937729752111 79.904 > 75 77 Br 0.43209925622482 0.06854965263008 0.75937729752111 79.904 > 77 78 Br 0.93209925622482 0.06854965263008 0.75937729752111 79.904 > 77 79 Br 0.18209925622482 0.43145034736992 0.24062270247889 79.904 > 79 80 Br 0.68209925622482 0.43145034736992 0.24062270247889 79.904 > 79 81 Pd 0.40667773558290 0.64542693598436 0.42674343578999 106.420 > 81 82 Pd 0.90667773558290 0.64542693598436 0.42674343578999 106.420 > 81 83 Pd 0.15667773558290 0.85457306401564 0.57325656421002 106.420 > 83 84 Pd 0.65667773558290 0.85457306401564 0.57325656421002 106.420 > 83 85 Pd 0.09332226441710 0.14542693598437 0.07325656421002 106.420 > 85 86 Pd 0.59332226441710 0.14542693598437 0.07325656421002 106.420 > 85 87 Pd 0.34332226441710 0.35457306401563 0.92674343578998 106.420 > 87 88 Pd 0.84332226441710 0.35457306401563 0.92674343578998 106.420 > 87 89 Pd 0.09332226441710 0.35457306401563 0.57325656421002 106.420 > 89 90 Pd 0.59332226441710 0.35457306401563 0.57325656421002 106.420 > 89 91 Pd 0.34332226441710 0.14542693598437 0.42674343578999 106.420 > 91 92 Pd 0.84332226441710 0.14542693598437 0.42674343578999 106.420 > 91 93 Pd 0.40667773558290 0.85457306401564 0.92674343578998 106.420 > 93 94 Pd 0.90667773558290 0.85457306401564 0.92674343578998 106.420 > 93 95 Pd 0.15667773558290 0.64542693598436 0.07325656421002 106.420 > 95 96 Pd 0.65667773558290 0.64542693598436 0.07325656421002 106.420 > 95 97 Tl 0.05589115578927 0.56948938721833 0.30789930337872 204.383 > 97 98 Tl 0.55589115578927 0.56948938721833 0.30789930337872 204.383 > 97 99 Tl 0.30589115578927 0.93051061278167 0.69210069662129 204.383 > 99 100 Tl 0.80589115578927 0.93051061278167 0.69210069662129 204.383 > 99 101 Tl 0.44410884421073 0.06948938721833 0.19210069662129 204.383 > 101 102 Tl 0.94410884421073 0.06948938721833 0.19210069662129 204.383 > 101 103 Tl 0.19410884421073 0.43051061278167 0.80789930337871 204.383 > 103 104 Tl 0.69410884421073 0.43051061278167 0.80789930337871 204.383 > 103 105 Tl 0.44410884421073 0.43051061278167 0.69210069662129 204.383 > 105 106 Tl 0.94410884421073 0.43051061278167 0.69210069662129 204.383 > 105 107 Tl 0.19410884421073 0.06948938721833 0.30789930337872 204.383 > 107 108 Tl 0.69410884421073 0.06948938721833 0.30789930337872 204.383 > 107 109 Tl 0.05589115578927 0.93051061278167 0.80789930337871 204.383 > 109 110 Tl 0.55589115578927 0.93051061278167 0.80789930337871 204.383 > 109 111 Tl 0.30589115578927 0.56948938721833 0.19210069662129 204.383 > 111 112 Tl 0.80589115578927 0.56948938721833 0.19210069662129 204.383 > 111 113 Tl 0.45254521990254 0.69931919313881 0.64657773329824 204.383 > 113 114 Tl 0.95254521990254 0.69931919313881 0.64657773329824 204.383 > 113 115 Tl 0.20254521990254 0.80068080686119 0.35342226670176 204.383 > 115 116 Tl 0.70254521990254 0.80068080686119 0.35342226670176 204.383 > 115 117 Tl 0.04745478009746 0.19931919313881 0.85342226670176 204.383 > 117 118 Tl 0.54745478009746 0.19931919313881 0.85342226670176 204.383 > 117 119 Tl 0.29745478009746 0.30068080686119 0.14657773329824 204.383 > 119 120 Tl 0.79745478009746 0.30068080686119 0.14657773329824 204.383 > 119 121 Tl 0.04745478009746 0.30068080686119 0.35342226670176 204.383 > 121 122 Tl 0.54745478009746 0.30068080686119 0.35342226670176 204.383 > 121 123 Tl 0.29745478009746 0.19931919313881 0.64657773329824 204.383 > 123 124 Tl 0.79745478009746 0.19931919313881 0.64657773329824 204.383 > 123 125 Tl 0.45254521990254 0.80068080686119 0.14657773329824 204.383 > 125 126 Tl 0.95254521990254 0.80068080686119 0.14657773329824 204.383 > 125 127 Tl 0.20254521990254 0.69931919313881 0.85342226670176 204.383 > 127 128 Tl 0.70254521990254 0.69931919313881 0.85342226670176 204.383 > 127 129 Tl 0.19668039023332 0.59520387516261 0.58480823136952 204.383 > 129 130 Tl 0.69668039023332 0.59520387516261 0.58480823136952 204.383 > 129 131 Tl 0.44668039023332 0.90479612483739 0.41519176863048 204.383 > 131 132 Tl 0.94668039023332 0.90479612483739 0.41519176863048 204.383 > 131 133 Tl 0.30331960976668 0.09520387516261 0.91519176863048 204.383 > 133 134 Tl 0.80331960976668 0.09520387516261 0.91519176863048 204.383 > 133 135 Tl 0.05331960976668 0.40479612483739 0.08480823136952 204.383 > 135 136 Tl 0.55331960976668 0.40479612483739 0.08480823136952 204.383 > 135 137 Tl 0.30331960976668 0.40479612483739 0.41519176863048 204.383 > 137 138 Tl 0.80331960976668 0.40479612483739 0.41519176863048 204.383 > 137 139 Tl 0.05331960976668 0.09520387516261 0.58480823136952 204.383 > 139 140 Tl 0.55331960976668 0.09520387516261 0.58480823136952 204.383 > 139 141 Tl 0.19668039023332 0.90479612483739 0.08480823136952 204.383 > 141 142 Tl 0.69668039023332 0.90479612483739 0.08480823136952 204.383 > 141 143 Tl 0.44668039023332 0.59520387516261 0.91519176863048 204.383 > 143 144 Tl 0.94668039023332 0.59520387516261 0.91519176863048 204.383 > 143 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7883719 0.0000000 0.0000000 0.0000000 6.5556563 0.0000000 0.0000000 0.0000000 7.5919410 -------------------------- Born effective charges -------------------------- 1 Br -1.5223959 0.0227267 0.1510713 -0.1360542 -0.6356315 -0.2512221 0.0855470 -0.1136269 -1.3529484 2 Br -1.5223959 -0.0227267 -0.1510713 0.1360542 -0.6356315 -0.2512221 -0.0855470 -0.1136269 -1.3529484 3 Br -1.5223959 -0.0227267 0.1510713 0.1360542 -0.6356315 0.2512221 0.0855470 0.1136269 -1.3529484 4 Br -1.5223959 0.0227267 -0.1510713 -0.1360542 -0.6356315 0.2512221 -0.0855470 0.1136269 -1.3529484 5 Br -1.5223959 0.0227267 0.1510713 -0.1360542 -0.6356315 -0.2512221 0.0855470 -0.1136269 -1.3529484 6 Br -1.5223959 -0.0227267 -0.1510713 0.1360542 -0.6356315 -0.2512221 -0.0855470 -0.1136269 -1.3529484 7 Br -1.5223959 -0.0227267 0.1510713 0.1360542 -0.6356315 0.2512221 0.0855470 0.1136269 -1.3529484 8 Br -1.5223959 0.0227267 -0.1510713 -0.1360542 -0.6356315 0.2512221 -0.0855470 0.1136269 -1.3529484 9 Br -0.7242268 -0.0247240 0.1165370 -0.1305991 -1.5128914 0.1969108 0.0720299 0.1518041 -1.7556244 10 Br -0.7242268 0.0247240 -0.1165370 0.1305991 -1.5128914 0.1969108 -0.0720299 0.1518041 -1.7556244 11 Br -0.7242268 0.0247240 0.1165370 0.1305991 -1.5128914 -0.1969108 0.0720299 -0.1518041 -1.7556244 12 Br -0.7242268 -0.0247240 -0.1165370 -0.1305991 -1.5128914 -0.1969108 -0.0720299 -0.1518041 -1.7556244 13 Br -0.7242268 -0.0247240 0.1165370 -0.1305991 -1.5128914 0.1969108 0.0720299 0.1518041 -1.7556244 14 Br -0.7242268 0.0247240 -0.1165370 0.1305991 -1.5128914 0.1969108 -0.0720299 0.1518041 -1.7556244 15 Br -0.7242268 0.0247240 0.1165370 0.1305991 -1.5128914 -0.1969108 0.0720299 -0.1518041 -1.7556244 16 Br -0.7242268 -0.0247240 -0.1165370 -0.1305991 -1.5128914 -0.1969108 -0.0720299 -0.1518041 -1.7556244 17 Br -0.7193976 0.3080955 0.0946427 0.3035606 -1.4127534 -0.0213343 0.0075600 0.3563884 -0.9772018 18 Br -0.7193976 -0.3080955 -0.0946427 -0.3035606 -1.4127534 -0.0213343 -0.0075600 0.3563884 -0.9772018 19 Br -0.7193976 -0.3080955 0.0946427 -0.3035606 -1.4127534 0.0213343 0.0075600 -0.3563884 -0.9772018 20 Br -0.7193976 0.3080955 -0.0946427 0.3035606 -1.4127534 0.0213343 -0.0075600 -0.3563884 -0.9772018 21 Br -0.7193976 0.3080955 0.0946427 0.3035606 -1.4127534 -0.0213343 0.0075600 0.3563884 -0.9772018 22 Br -0.7193976 -0.3080955 -0.0946427 -0.3035606 -1.4127534 -0.0213343 -0.0075600 0.3563884 -0.9772018 23 Br -0.7193976 -0.3080955 0.0946427 -0.3035606 -1.4127534 0.0213343 0.0075600 -0.3563884 -0.9772018 24 Br -0.7193976 0.3080955 -0.0946427 0.3035606 -1.4127534 0.0213343 -0.0075600 -0.3563884 -0.9772018 25 Br -1.3127950 -0.1614036 -0.0975032 -0.2817421 -1.2279275 -0.3516603 -0.0534364 -0.2187241 -1.2855106 26 Br -1.3127950 0.1614036 0.0975032 0.2817421 -1.2279275 -0.3516603 0.0534364 -0.2187241 -1.2855106 27 Br -1.3127950 0.1614036 -0.0975032 0.2817421 -1.2279275 0.3516603 -0.0534364 0.2187241 -1.2855106 28 Br -1.3127950 -0.1614036 0.0975032 -0.2817421 -1.2279275 0.3516603 0.0534364 0.2187241 -1.2855106 29 Br -1.3127950 -0.1614036 -0.0975032 -0.2817421 -1.2279275 -0.3516603 -0.0534364 -0.2187241 -1.2855106 30 Br -1.3127950 0.1614036 0.0975032 0.2817421 -1.2279275 -0.3516603 0.0534364 -0.2187241 -1.2855106 31 Br -1.3127950 0.1614036 -0.0975032 0.2817421 -1.2279275 0.3516603 -0.0534364 0.2187241 -1.2855106 32 Br -1.3127950 -0.1614036 0.0975032 -0.2817421 -1.2279275 0.3516603 0.0534364 0.2187241 -1.2855106 33 Br -2.0539884 0.0167784 -0.2519658 0.0095055 -2.1523820 0.3043047 -0.1687906 0.1933540 -1.9028863 34 Br -2.0539884 -0.0167784 0.2519658 -0.0095055 -2.1523820 0.3043047 0.1687906 0.1933540 -1.9028863 35 Br -2.0539884 -0.0167784 -0.2519658 -0.0095055 -2.1523820 -0.3043047 -0.1687906 -0.1933540 -1.9028863 36 Br -2.0539884 0.0167784 0.2519658 0.0095055 -2.1523820 -0.3043047 0.1687906 -0.1933540 -1.9028863 37 Br -2.0539884 0.0167784 -0.2519658 0.0095055 -2.1523820 0.3043047 -0.1687906 0.1933540 -1.9028863 38 Br -2.0539884 -0.0167784 0.2519658 -0.0095055 -2.1523820 0.3043047 0.1687906 0.1933540 -1.9028863 39 Br -2.0539884 -0.0167784 -0.2519658 -0.0095055 -2.1523820 -0.3043047 -0.1687906 -0.1933540 -1.9028863 40 Br -2.0539884 0.0167784 0.2519658 0.0095055 -2.1523820 -0.3043047 0.1687906 -0.1933540 -1.9028863 41 Pd 0.7615941 0.7309587 0.5580397 0.7001983 0.4747588 -0.5273629 0.5734648 -0.8105901 0.6546179 42 Pd 0.7615941 -0.7309587 -0.5580397 -0.7001983 0.4747588 -0.5273629 -0.5734648 -0.8105901 0.6546179 43 Pd 0.7615941 -0.7309587 0.5580397 -0.7001983 0.4747588 0.5273629 0.5734648 0.8105901 0.6546179 44 Pd 0.7615941 0.7309587 -0.5580397 0.7001983 0.4747588 0.5273629 -0.5734648 0.8105901 0.6546179 45 Pd 0.7615941 0.7309587 0.5580397 0.7001983 0.4747588 -0.5273629 0.5734648 -0.8105901 0.6546179 46 Pd 0.7615941 -0.7309587 -0.5580397 -0.7001983 0.4747588 -0.5273629 -0.5734648 -0.8105901 0.6546179 47 Pd 0.7615941 -0.7309587 0.5580397 -0.7001983 0.4747588 0.5273629 0.5734648 0.8105901 0.6546179 48 Pd 0.7615941 0.7309587 -0.5580397 0.7001983 0.4747588 0.5273629 -0.5734648 0.8105901 0.6546179 49 Tl 1.8735242 -0.3309471 -0.2442416 -0.1737822 2.1738162 0.1893156 -0.0106739 0.4307176 2.1549465 50 Tl 1.8735242 0.3309471 0.2442416 0.1737822 2.1738162 0.1893156 0.0106739 0.4307176 2.1549465 51 Tl 1.8735242 0.3309471 -0.2442416 0.1737822 2.1738162 -0.1893156 -0.0106739 -0.4307176 2.1549465 52 Tl 1.8735242 -0.3309471 0.2442416 -0.1737822 2.1738162 -0.1893156 0.0106739 -0.4307176 2.1549465 53 Tl 1.8735242 -0.3309471 -0.2442416 -0.1737822 2.1738162 0.1893156 -0.0106739 0.4307176 2.1549465 54 Tl 1.8735242 0.3309471 0.2442416 0.1737822 2.1738162 0.1893156 0.0106739 0.4307176 2.1549465 55 Tl 1.8735242 0.3309471 -0.2442416 0.1737822 2.1738162 -0.1893156 -0.0106739 -0.4307176 2.1549465 56 Tl 1.8735242 -0.3309471 0.2442416 -0.1737822 2.1738162 -0.1893156 0.0106739 -0.4307176 2.1549465 57 Tl 1.8106396 0.1739891 0.2644083 0.0444707 2.0626757 -0.0287953 -0.0521505 0.0903507 2.4336790 58 Tl 1.8106396 -0.1739891 -0.2644083 -0.0444707 2.0626757 -0.0287953 0.0521505 0.0903507 2.4336790 59 Tl 1.8106396 -0.1739891 0.2644083 -0.0444707 2.0626757 0.0287953 -0.0521505 -0.0903507 2.4336790 60 Tl 1.8106396 0.1739891 -0.2644083 0.0444707 2.0626757 0.0287953 0.0521505 -0.0903507 2.4336790 61 Tl 1.8106396 0.1739891 0.2644083 0.0444707 2.0626757 -0.0287953 -0.0521505 0.0903507 2.4336790 62 Tl 1.8106396 -0.1739891 -0.2644083 -0.0444707 2.0626757 -0.0287953 0.0521505 0.0903507 2.4336790 63 Tl 1.8106396 -0.1739891 0.2644083 -0.0444707 2.0626757 0.0287953 -0.0521505 -0.0903507 2.4336790 64 Tl 1.8106396 0.1739891 -0.2644083 0.0444707 2.0626757 0.0287953 0.0521505 -0.0903507 2.4336790 65 Tl 1.8870460 -0.3365457 -0.2877982 -0.0539015 2.2303352 0.1003553 -0.2425397 -0.0306048 2.0309280 66 Tl 1.8870460 0.3365457 0.2877982 0.0539015 2.2303352 0.1003553 0.2425397 -0.0306048 2.0309280 67 Tl 1.8870460 0.3365457 -0.2877982 0.0539015 2.2303352 -0.1003553 -0.2425397 0.0306048 2.0309280 68 Tl 1.8870460 -0.3365457 0.2877982 -0.0539015 2.2303352 -0.1003553 0.2425397 0.0306048 2.0309280 69 Tl 1.8870460 -0.3365457 -0.2877982 -0.0539015 2.2303352 0.1003553 -0.2425397 -0.0306048 2.0309280 70 Tl 1.8870460 0.3365457 0.2877982 0.0539015 2.2303352 0.1003553 0.2425397 -0.0306048 2.0309280 71 Tl 1.8870460 0.3365457 -0.2877982 0.0539015 2.2303352 -0.1003553 -0.2425397 0.0306048 2.0309280 72 Tl 1.8870460 -0.3365457 0.2877982 -0.0539015 2.2303352 -0.1003553 0.2425397 0.0306048 2.0309280 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:08:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:08:32]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.595096400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.568368840000002 0.000000000000000 c 0.000000000000000 0.000000000000000 16.846162320000001 Atomic positions (fractional): 1 Br 0.08495917569941 0.70757761531519 0.47571562172738 79.904 2 Br 0.58495917569941 0.79242238468481 0.52428437827262 79.904 3 Br 0.91504082430059 0.20757761531520 0.02428437827262 79.904 4 Br 0.41504082430059 0.29242238468481 0.97571562172738 79.904 5 Br 0.91504082430059 0.29242238468481 0.52428437827262 79.904 6 Br 0.41504082430059 0.20757761531520 0.47571562172738 79.904 7 Br 0.08495917569941 0.79242238468481 0.97571562172738 79.904 8 Br 0.58495917569941 0.70757761531519 0.02428437827262 79.904 9 Br 0.80113914476933 0.54999061203767 0.53671125168444 79.904 10 Br 0.30113914476933 0.95000938796233 0.46328874831556 79.904 11 Br 0.19886085523067 0.04999061203767 0.96328874831556 79.904 12 Br 0.69886085523067 0.45000938796232 0.03671125168444 79.904 13 Br 0.19886085523067 0.45000938796232 0.46328874831556 79.904 14 Br 0.69886085523067 0.04999061203767 0.53671125168444 79.904 15 Br 0.80113914476933 0.95000938796233 0.03671125168444 79.904 16 Br 0.30113914476933 0.54999061203767 0.96328874831556 79.904 17 Br 0.81662694824339 0.73446792884594 0.31338685465564 79.904 18 Br 0.31662694824339 0.76553207115406 0.68661314534436 79.904 19 Br 0.18337305175661 0.23446792884594 0.18661314534436 79.904 20 Br 0.68337305175661 0.26553207115406 0.81338685465564 79.904 21 Br 0.18337305175661 0.26553207115406 0.68661314534436 79.904 22 Br 0.68337305175661 0.23446792884594 0.31338685465564 79.904 23 Br 0.81662694824339 0.76553207115406 0.81338685465564 79.904 24 Br 0.31662694824339 0.73446792884594 0.18661314534436 79.904 25 Br 0.52945574565362 0.59532524752945 0.38085652985631 79.904 26 Br 0.02945574565362 0.90467475247055 0.61914347014369 79.904 27 Br 0.47054425434638 0.09532524752945 0.11914347014369 79.904 28 Br 0.97054425434638 0.40467475247055 0.88085652985631 79.904 29 Br 0.47054425434638 0.40467475247055 0.61914347014369 79.904 30 Br 0.97054425434638 0.09532524752945 0.38085652985631 79.904 31 Br 0.52945574565362 0.90467475247055 0.88085652985631 79.904 32 Br 0.02945574565362 0.59532524752945 0.11914347014369 79.904 33 Br 0.86419851244963 0.43145034736992 0.25937729752111 79.904 34 Br 0.36419851244963 0.06854965263008 0.74062270247889 79.904 35 Br 0.13580148755037 0.93145034736992 0.24062270247889 79.904 36 Br 0.63580148755037 0.56854965263008 0.75937729752111 79.904 37 Br 0.13580148755037 0.56854965263008 0.74062270247889 79.904 38 Br 0.63580148755037 0.93145034736992 0.25937729752111 79.904 39 Br 0.86419851244963 0.06854965263008 0.75937729752111 79.904 40 Br 0.36419851244963 0.43145034736992 0.24062270247889 79.904 41 Pd 0.81335547116579 0.64542693598436 0.42674343578999 106.420 42 Pd 0.31335547116579 0.85457306401564 0.57325656421002 106.420 43 Pd 0.18664452883421 0.14542693598437 0.07325656421002 106.420 44 Pd 0.68664452883421 0.35457306401563 0.92674343578998 106.420 45 Pd 0.18664452883421 0.35457306401563 0.57325656421002 106.420 46 Pd 0.68664452883421 0.14542693598437 0.42674343578999 106.420 47 Pd 0.81335547116579 0.85457306401564 0.92674343578998 106.420 48 Pd 0.31335547116579 0.64542693598436 0.07325656421002 106.420 49 Tl 0.11178231157855 0.56948938721833 0.30789930337872 204.383 50 Tl 0.61178231157855 0.93051061278167 0.69210069662129 204.383 51 Tl 0.88821768842145 0.06948938721833 0.19210069662129 204.383 52 Tl 0.38821768842145 0.43051061278167 0.80789930337871 204.383 53 Tl 0.88821768842145 0.43051061278167 0.69210069662129 204.383 54 Tl 0.38821768842145 0.06948938721833 0.30789930337872 204.383 55 Tl 0.11178231157855 0.93051061278167 0.80789930337871 204.383 56 Tl 0.61178231157855 0.56948938721833 0.19210069662129 204.383 57 Tl 0.90509043980509 0.69931919313881 0.64657773329824 204.383 58 Tl 0.40509043980509 0.80068080686119 0.35342226670176 204.383 59 Tl 0.09490956019491 0.19931919313881 0.85342226670176 204.383 60 Tl 0.59490956019491 0.30068080686119 0.14657773329824 204.383 61 Tl 0.09490956019491 0.30068080686119 0.35342226670176 204.383 62 Tl 0.59490956019491 0.19931919313881 0.64657773329824 204.383 63 Tl 0.90509043980509 0.80068080686119 0.14657773329824 204.383 64 Tl 0.40509043980509 0.69931919313881 0.85342226670176 204.383 65 Tl 0.39336078046664 0.59520387516261 0.58480823136952 204.383 66 Tl 0.89336078046664 0.90479612483739 0.41519176863048 204.383 67 Tl 0.60663921953336 0.09520387516261 0.91519176863048 204.383 68 Tl 0.10663921953336 0.40479612483739 0.08480823136952 204.383 69 Tl 0.60663921953336 0.40479612483739 0.41519176863048 204.383 70 Tl 0.10663921953336 0.09520387516261 0.58480823136952 204.383 71 Tl 0.39336078046664 0.90479612483739 0.08480823136952 204.383 72 Tl 0.89336078046664 0.59520387516261 0.91519176863048 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.190192800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.568368840000002 0.000000000000000 c 0.000000000000000 0.000000000000000 16.846162320000001 Atomic positions (fractional): 1 Br 0.04247958784971 0.70757761531519 0.47571562172738 79.904 > 1 2 Br 0.54247958784971 0.70757761531519 0.47571562172738 79.904 > 1 3 Br 0.29247958784971 0.79242238468481 0.52428437827262 79.904 > 3 4 Br 0.79247958784971 0.79242238468481 0.52428437827262 79.904 > 3 5 Br 0.45752041215029 0.20757761531520 0.02428437827262 79.904 > 5 6 Br 0.95752041215029 0.20757761531520 0.02428437827262 79.904 > 5 7 Br 0.20752041215029 0.29242238468481 0.97571562172738 79.904 > 7 8 Br 0.70752041215029 0.29242238468481 0.97571562172738 79.904 > 7 9 Br 0.45752041215029 0.29242238468481 0.52428437827262 79.904 > 9 10 Br 0.95752041215029 0.29242238468481 0.52428437827262 79.904 > 9 11 Br 0.20752041215029 0.20757761531520 0.47571562172738 79.904 > 11 12 Br 0.70752041215029 0.20757761531520 0.47571562172738 79.904 > 11 13 Br 0.04247958784971 0.79242238468481 0.97571562172738 79.904 > 13 14 Br 0.54247958784971 0.79242238468481 0.97571562172738 79.904 > 13 15 Br 0.29247958784971 0.70757761531519 0.02428437827262 79.904 > 15 16 Br 0.79247958784971 0.70757761531519 0.02428437827262 79.904 > 15 17 Br 0.40056957238466 0.54999061203767 0.53671125168444 79.904 > 17 18 Br 0.90056957238466 0.54999061203767 0.53671125168444 79.904 > 17 19 Br 0.15056957238466 0.95000938796233 0.46328874831556 79.904 > 19 20 Br 0.65056957238466 0.95000938796233 0.46328874831556 79.904 > 19 21 Br 0.09943042761534 0.04999061203767 0.96328874831556 79.904 > 21 22 Br 0.59943042761534 0.04999061203767 0.96328874831556 79.904 > 21 23 Br 0.34943042761534 0.45000938796232 0.03671125168444 79.904 > 23 24 Br 0.84943042761534 0.45000938796232 0.03671125168444 79.904 > 23 25 Br 0.09943042761534 0.45000938796232 0.46328874831556 79.904 > 25 26 Br 0.59943042761534 0.45000938796232 0.46328874831556 79.904 > 25 27 Br 0.34943042761534 0.04999061203767 0.53671125168444 79.904 > 27 28 Br 0.84943042761534 0.04999061203767 0.53671125168444 79.904 > 27 29 Br 0.40056957238466 0.95000938796233 0.03671125168444 79.904 > 29 30 Br 0.90056957238466 0.95000938796233 0.03671125168444 79.904 > 29 31 Br 0.15056957238466 0.54999061203767 0.96328874831556 79.904 > 31 32 Br 0.65056957238466 0.54999061203767 0.96328874831556 79.904 > 31 33 Br 0.40831347412169 0.73446792884594 0.31338685465564 79.904 > 33 34 Br 0.90831347412169 0.73446792884594 0.31338685465564 79.904 > 33 35 Br 0.15831347412169 0.76553207115406 0.68661314534436 79.904 > 35 36 Br 0.65831347412169 0.76553207115406 0.68661314534436 79.904 > 35 37 Br 0.09168652587831 0.23446792884594 0.18661314534436 79.904 > 37 38 Br 0.59168652587831 0.23446792884594 0.18661314534436 79.904 > 37 39 Br 0.34168652587831 0.26553207115406 0.81338685465564 79.904 > 39 40 Br 0.84168652587831 0.26553207115406 0.81338685465564 79.904 > 39 41 Br 0.09168652587831 0.26553207115406 0.68661314534436 79.904 > 41 42 Br 0.59168652587831 0.26553207115406 0.68661314534436 79.904 > 41 43 Br 0.34168652587831 0.23446792884594 0.31338685465564 79.904 > 43 44 Br 0.84168652587831 0.23446792884594 0.31338685465564 79.904 > 43 45 Br 0.40831347412169 0.76553207115406 0.81338685465564 79.904 > 45 46 Br 0.90831347412169 0.76553207115406 0.81338685465564 79.904 > 45 47 Br 0.15831347412169 0.73446792884594 0.18661314534436 79.904 > 47 48 Br 0.65831347412169 0.73446792884594 0.18661314534436 79.904 > 47 49 Br 0.26472787282681 0.59532524752945 0.38085652985631 79.904 > 49 50 Br 0.76472787282681 0.59532524752945 0.38085652985631 79.904 > 49 51 Br 0.01472787282681 0.90467475247055 0.61914347014369 79.904 > 51 52 Br 0.51472787282681 0.90467475247055 0.61914347014369 79.904 > 51 53 Br 0.23527212717319 0.09532524752945 0.11914347014369 79.904 > 53 54 Br 0.73527212717319 0.09532524752945 0.11914347014369 79.904 > 53 55 Br 0.48527212717319 0.40467475247055 0.88085652985631 79.904 > 55 56 Br 0.98527212717319 0.40467475247055 0.88085652985631 79.904 > 55 57 Br 0.23527212717319 0.40467475247055 0.61914347014369 79.904 > 57 58 Br 0.73527212717319 0.40467475247055 0.61914347014369 79.904 > 57 59 Br 0.48527212717319 0.09532524752945 0.38085652985631 79.904 > 59 60 Br 0.98527212717319 0.09532524752945 0.38085652985631 79.904 > 59 61 Br 0.26472787282681 0.90467475247055 0.88085652985631 79.904 > 61 62 Br 0.76472787282681 0.90467475247055 0.88085652985631 79.904 > 61 63 Br 0.01472787282681 0.59532524752945 0.11914347014369 79.904 > 63 64 Br 0.51472787282681 0.59532524752945 0.11914347014369 79.904 > 63 65 Br 0.43209925622482 0.43145034736992 0.25937729752111 79.904 > 65 66 Br 0.93209925622482 0.43145034736992 0.25937729752111 79.904 > 65 67 Br 0.18209925622482 0.06854965263008 0.74062270247889 79.904 > 67 68 Br 0.68209925622482 0.06854965263008 0.74062270247889 79.904 > 67 69 Br 0.06790074377518 0.93145034736992 0.24062270247889 79.904 > 69 70 Br 0.56790074377518 0.93145034736992 0.24062270247889 79.904 > 69 71 Br 0.31790074377518 0.56854965263008 0.75937729752111 79.904 > 71 72 Br 0.81790074377518 0.56854965263008 0.75937729752111 79.904 > 71 73 Br 0.06790074377518 0.56854965263008 0.74062270247889 79.904 > 73 74 Br 0.56790074377518 0.56854965263008 0.74062270247889 79.904 > 73 75 Br 0.31790074377518 0.93145034736992 0.25937729752111 79.904 > 75 76 Br 0.81790074377518 0.93145034736992 0.25937729752111 79.904 > 75 77 Br 0.43209925622482 0.06854965263008 0.75937729752111 79.904 > 77 78 Br 0.93209925622482 0.06854965263008 0.75937729752111 79.904 > 77 79 Br 0.18209925622482 0.43145034736992 0.24062270247889 79.904 > 79 80 Br 0.68209925622482 0.43145034736992 0.24062270247889 79.904 > 79 81 Pd 0.40667773558290 0.64542693598436 0.42674343578999 106.420 > 81 82 Pd 0.90667773558290 0.64542693598436 0.42674343578999 106.420 > 81 83 Pd 0.15667773558290 0.85457306401564 0.57325656421002 106.420 > 83 84 Pd 0.65667773558290 0.85457306401564 0.57325656421002 106.420 > 83 85 Pd 0.09332226441710 0.14542693598437 0.07325656421002 106.420 > 85 86 Pd 0.59332226441710 0.14542693598437 0.07325656421002 106.420 > 85 87 Pd 0.34332226441710 0.35457306401563 0.92674343578998 106.420 > 87 88 Pd 0.84332226441710 0.35457306401563 0.92674343578998 106.420 > 87 89 Pd 0.09332226441710 0.35457306401563 0.57325656421002 106.420 > 89 90 Pd 0.59332226441710 0.35457306401563 0.57325656421002 106.420 > 89 91 Pd 0.34332226441710 0.14542693598437 0.42674343578999 106.420 > 91 92 Pd 0.84332226441710 0.14542693598437 0.42674343578999 106.420 > 91 93 Pd 0.40667773558290 0.85457306401564 0.92674343578998 106.420 > 93 94 Pd 0.90667773558290 0.85457306401564 0.92674343578998 106.420 > 93 95 Pd 0.15667773558290 0.64542693598436 0.07325656421002 106.420 > 95 96 Pd 0.65667773558290 0.64542693598436 0.07325656421002 106.420 > 95 97 Tl 0.05589115578927 0.56948938721833 0.30789930337872 204.383 > 97 98 Tl 0.55589115578927 0.56948938721833 0.30789930337872 204.383 > 97 99 Tl 0.30589115578927 0.93051061278167 0.69210069662129 204.383 > 99 100 Tl 0.80589115578927 0.93051061278167 0.69210069662129 204.383 > 99 101 Tl 0.44410884421073 0.06948938721833 0.19210069662129 204.383 > 101 102 Tl 0.94410884421073 0.06948938721833 0.19210069662129 204.383 > 101 103 Tl 0.19410884421073 0.43051061278167 0.80789930337871 204.383 > 103 104 Tl 0.69410884421073 0.43051061278167 0.80789930337871 204.383 > 103 105 Tl 0.44410884421073 0.43051061278167 0.69210069662129 204.383 > 105 106 Tl 0.94410884421073 0.43051061278167 0.69210069662129 204.383 > 105 107 Tl 0.19410884421073 0.06948938721833 0.30789930337872 204.383 > 107 108 Tl 0.69410884421073 0.06948938721833 0.30789930337872 204.383 > 107 109 Tl 0.05589115578927 0.93051061278167 0.80789930337871 204.383 > 109 110 Tl 0.55589115578927 0.93051061278167 0.80789930337871 204.383 > 109 111 Tl 0.30589115578927 0.56948938721833 0.19210069662129 204.383 > 111 112 Tl 0.80589115578927 0.56948938721833 0.19210069662129 204.383 > 111 113 Tl 0.45254521990254 0.69931919313881 0.64657773329824 204.383 > 113 114 Tl 0.95254521990254 0.69931919313881 0.64657773329824 204.383 > 113 115 Tl 0.20254521990254 0.80068080686119 0.35342226670176 204.383 > 115 116 Tl 0.70254521990254 0.80068080686119 0.35342226670176 204.383 > 115 117 Tl 0.04745478009746 0.19931919313881 0.85342226670176 204.383 > 117 118 Tl 0.54745478009746 0.19931919313881 0.85342226670176 204.383 > 117 119 Tl 0.29745478009746 0.30068080686119 0.14657773329824 204.383 > 119 120 Tl 0.79745478009746 0.30068080686119 0.14657773329824 204.383 > 119 121 Tl 0.04745478009746 0.30068080686119 0.35342226670176 204.383 > 121 122 Tl 0.54745478009746 0.30068080686119 0.35342226670176 204.383 > 121 123 Tl 0.29745478009746 0.19931919313881 0.64657773329824 204.383 > 123 124 Tl 0.79745478009746 0.19931919313881 0.64657773329824 204.383 > 123 125 Tl 0.45254521990254 0.80068080686119 0.14657773329824 204.383 > 125 126 Tl 0.95254521990254 0.80068080686119 0.14657773329824 204.383 > 125 127 Tl 0.20254521990254 0.69931919313881 0.85342226670176 204.383 > 127 128 Tl 0.70254521990254 0.69931919313881 0.85342226670176 204.383 > 127 129 Tl 0.19668039023332 0.59520387516261 0.58480823136952 204.383 > 129 130 Tl 0.69668039023332 0.59520387516261 0.58480823136952 204.383 > 129 131 Tl 0.44668039023332 0.90479612483739 0.41519176863048 204.383 > 131 132 Tl 0.94668039023332 0.90479612483739 0.41519176863048 204.383 > 131 133 Tl 0.30331960976668 0.09520387516261 0.91519176863048 204.383 > 133 134 Tl 0.80331960976668 0.09520387516261 0.91519176863048 204.383 > 133 135 Tl 0.05331960976668 0.40479612483739 0.08480823136952 204.383 > 135 136 Tl 0.55331960976668 0.40479612483739 0.08480823136952 204.383 > 135 137 Tl 0.30331960976668 0.40479612483739 0.41519176863048 204.383 > 137 138 Tl 0.80331960976668 0.40479612483739 0.41519176863048 204.383 > 137 139 Tl 0.05331960976668 0.09520387516261 0.58480823136952 204.383 > 139 140 Tl 0.55331960976668 0.09520387516261 0.58480823136952 204.383 > 139 141 Tl 0.19668039023332 0.90479612483739 0.08480823136952 204.383 > 141 142 Tl 0.69668039023332 0.90479612483739 0.08480823136952 204.383 > 141 143 Tl 0.44668039023332 0.59520387516261 0.91519176863048 204.383 > 143 144 Tl 0.94668039023332 0.59520387516261 0.91519176863048 204.383 > 143 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.7883719 0.0000000 0.0000000 0.0000000 6.5556563 0.0000000 0.0000000 0.0000000 7.5919410 -------------------------- Born effective charges -------------------------- 1 Br -1.5223959 0.0227267 0.1510713 -0.1360542 -0.6356315 -0.2512221 0.0855470 -0.1136269 -1.3529484 2 Br -1.5223959 -0.0227267 -0.1510713 0.1360542 -0.6356315 -0.2512221 -0.0855470 -0.1136269 -1.3529484 3 Br -1.5223959 -0.0227267 0.1510713 0.1360542 -0.6356315 0.2512221 0.0855470 0.1136269 -1.3529484 4 Br -1.5223959 0.0227267 -0.1510713 -0.1360542 -0.6356315 0.2512221 -0.0855470 0.1136269 -1.3529484 5 Br -1.5223959 0.0227267 0.1510713 -0.1360542 -0.6356315 -0.2512221 0.0855470 -0.1136269 -1.3529484 6 Br -1.5223959 -0.0227267 -0.1510713 0.1360542 -0.6356315 -0.2512221 -0.0855470 -0.1136269 -1.3529484 7 Br -1.5223959 -0.0227267 0.1510713 0.1360542 -0.6356315 0.2512221 0.0855470 0.1136269 -1.3529484 8 Br -1.5223959 0.0227267 -0.1510713 -0.1360542 -0.6356315 0.2512221 -0.0855470 0.1136269 -1.3529484 9 Br -0.7242268 -0.0247240 0.1165370 -0.1305991 -1.5128914 0.1969108 0.0720299 0.1518041 -1.7556244 10 Br -0.7242268 0.0247240 -0.1165370 0.1305991 -1.5128914 0.1969108 -0.0720299 0.1518041 -1.7556244 11 Br -0.7242268 0.0247240 0.1165370 0.1305991 -1.5128914 -0.1969108 0.0720299 -0.1518041 -1.7556244 12 Br -0.7242268 -0.0247240 -0.1165370 -0.1305991 -1.5128914 -0.1969108 -0.0720299 -0.1518041 -1.7556244 13 Br -0.7242268 -0.0247240 0.1165370 -0.1305991 -1.5128914 0.1969108 0.0720299 0.1518041 -1.7556244 14 Br -0.7242268 0.0247240 -0.1165370 0.1305991 -1.5128914 0.1969108 -0.0720299 0.1518041 -1.7556244 15 Br -0.7242268 0.0247240 0.1165370 0.1305991 -1.5128914 -0.1969108 0.0720299 -0.1518041 -1.7556244 16 Br -0.7242268 -0.0247240 -0.1165370 -0.1305991 -1.5128914 -0.1969108 -0.0720299 -0.1518041 -1.7556244 17 Br -0.7193976 0.3080955 0.0946427 0.3035606 -1.4127534 -0.0213343 0.0075600 0.3563884 -0.9772018 18 Br -0.7193976 -0.3080955 -0.0946427 -0.3035606 -1.4127534 -0.0213343 -0.0075600 0.3563884 -0.9772018 19 Br -0.7193976 -0.3080955 0.0946427 -0.3035606 -1.4127534 0.0213343 0.0075600 -0.3563884 -0.9772018 20 Br -0.7193976 0.3080955 -0.0946427 0.3035606 -1.4127534 0.0213343 -0.0075600 -0.3563884 -0.9772018 21 Br -0.7193976 0.3080955 0.0946427 0.3035606 -1.4127534 -0.0213343 0.0075600 0.3563884 -0.9772018 22 Br -0.7193976 -0.3080955 -0.0946427 -0.3035606 -1.4127534 -0.0213343 -0.0075600 0.3563884 -0.9772018 23 Br -0.7193976 -0.3080955 0.0946427 -0.3035606 -1.4127534 0.0213343 0.0075600 -0.3563884 -0.9772018 24 Br -0.7193976 0.3080955 -0.0946427 0.3035606 -1.4127534 0.0213343 -0.0075600 -0.3563884 -0.9772018 25 Br -1.3127950 -0.1614036 -0.0975032 -0.2817421 -1.2279275 -0.3516603 -0.0534364 -0.2187241 -1.2855106 26 Br -1.3127950 0.1614036 0.0975032 0.2817421 -1.2279275 -0.3516603 0.0534364 -0.2187241 -1.2855106 27 Br -1.3127950 0.1614036 -0.0975032 0.2817421 -1.2279275 0.3516603 -0.0534364 0.2187241 -1.2855106 28 Br -1.3127950 -0.1614036 0.0975032 -0.2817421 -1.2279275 0.3516603 0.0534364 0.2187241 -1.2855106 29 Br -1.3127950 -0.1614036 -0.0975032 -0.2817421 -1.2279275 -0.3516603 -0.0534364 -0.2187241 -1.2855106 30 Br -1.3127950 0.1614036 0.0975032 0.2817421 -1.2279275 -0.3516603 0.0534364 -0.2187241 -1.2855106 31 Br -1.3127950 0.1614036 -0.0975032 0.2817421 -1.2279275 0.3516603 -0.0534364 0.2187241 -1.2855106 32 Br -1.3127950 -0.1614036 0.0975032 -0.2817421 -1.2279275 0.3516603 0.0534364 0.2187241 -1.2855106 33 Br -2.0539884 0.0167784 -0.2519658 0.0095055 -2.1523820 0.3043047 -0.1687906 0.1933540 -1.9028863 34 Br -2.0539884 -0.0167784 0.2519658 -0.0095055 -2.1523820 0.3043047 0.1687906 0.1933540 -1.9028863 35 Br -2.0539884 -0.0167784 -0.2519658 -0.0095055 -2.1523820 -0.3043047 -0.1687906 -0.1933540 -1.9028863 36 Br -2.0539884 0.0167784 0.2519658 0.0095055 -2.1523820 -0.3043047 0.1687906 -0.1933540 -1.9028863 37 Br -2.0539884 0.0167784 -0.2519658 0.0095055 -2.1523820 0.3043047 -0.1687906 0.1933540 -1.9028863 38 Br -2.0539884 -0.0167784 0.2519658 -0.0095055 -2.1523820 0.3043047 0.1687906 0.1933540 -1.9028863 39 Br -2.0539884 -0.0167784 -0.2519658 -0.0095055 -2.1523820 -0.3043047 -0.1687906 -0.1933540 -1.9028863 40 Br -2.0539884 0.0167784 0.2519658 0.0095055 -2.1523820 -0.3043047 0.1687906 -0.1933540 -1.9028863 41 Pd 0.7615941 0.7309587 0.5580397 0.7001983 0.4747588 -0.5273629 0.5734648 -0.8105901 0.6546179 42 Pd 0.7615941 -0.7309587 -0.5580397 -0.7001983 0.4747588 -0.5273629 -0.5734648 -0.8105901 0.6546179 43 Pd 0.7615941 -0.7309587 0.5580397 -0.7001983 0.4747588 0.5273629 0.5734648 0.8105901 0.6546179 44 Pd 0.7615941 0.7309587 -0.5580397 0.7001983 0.4747588 0.5273629 -0.5734648 0.8105901 0.6546179 45 Pd 0.7615941 0.7309587 0.5580397 0.7001983 0.4747588 -0.5273629 0.5734648 -0.8105901 0.6546179 46 Pd 0.7615941 -0.7309587 -0.5580397 -0.7001983 0.4747588 -0.5273629 -0.5734648 -0.8105901 0.6546179 47 Pd 0.7615941 -0.7309587 0.5580397 -0.7001983 0.4747588 0.5273629 0.5734648 0.8105901 0.6546179 48 Pd 0.7615941 0.7309587 -0.5580397 0.7001983 0.4747588 0.5273629 -0.5734648 0.8105901 0.6546179 49 Tl 1.8735242 -0.3309471 -0.2442416 -0.1737822 2.1738162 0.1893156 -0.0106739 0.4307176 2.1549465 50 Tl 1.8735242 0.3309471 0.2442416 0.1737822 2.1738162 0.1893156 0.0106739 0.4307176 2.1549465 51 Tl 1.8735242 0.3309471 -0.2442416 0.1737822 2.1738162 -0.1893156 -0.0106739 -0.4307176 2.1549465 52 Tl 1.8735242 -0.3309471 0.2442416 -0.1737822 2.1738162 -0.1893156 0.0106739 -0.4307176 2.1549465 53 Tl 1.8735242 -0.3309471 -0.2442416 -0.1737822 2.1738162 0.1893156 -0.0106739 0.4307176 2.1549465 54 Tl 1.8735242 0.3309471 0.2442416 0.1737822 2.1738162 0.1893156 0.0106739 0.4307176 2.1549465 55 Tl 1.8735242 0.3309471 -0.2442416 0.1737822 2.1738162 -0.1893156 -0.0106739 -0.4307176 2.1549465 56 Tl 1.8735242 -0.3309471 0.2442416 -0.1737822 2.1738162 -0.1893156 0.0106739 -0.4307176 2.1549465 57 Tl 1.8106396 0.1739891 0.2644083 0.0444707 2.0626757 -0.0287953 -0.0521505 0.0903507 2.4336790 58 Tl 1.8106396 -0.1739891 -0.2644083 -0.0444707 2.0626757 -0.0287953 0.0521505 0.0903507 2.4336790 59 Tl 1.8106396 -0.1739891 0.2644083 -0.0444707 2.0626757 0.0287953 -0.0521505 -0.0903507 2.4336790 60 Tl 1.8106396 0.1739891 -0.2644083 0.0444707 2.0626757 0.0287953 0.0521505 -0.0903507 2.4336790 61 Tl 1.8106396 0.1739891 0.2644083 0.0444707 2.0626757 -0.0287953 -0.0521505 0.0903507 2.4336790 62 Tl 1.8106396 -0.1739891 -0.2644083 -0.0444707 2.0626757 -0.0287953 0.0521505 0.0903507 2.4336790 63 Tl 1.8106396 -0.1739891 0.2644083 -0.0444707 2.0626757 0.0287953 -0.0521505 -0.0903507 2.4336790 64 Tl 1.8106396 0.1739891 -0.2644083 0.0444707 2.0626757 0.0287953 0.0521505 -0.0903507 2.4336790 65 Tl 1.8870460 -0.3365457 -0.2877982 -0.0539015 2.2303352 0.1003553 -0.2425397 -0.0306048 2.0309280 66 Tl 1.8870460 0.3365457 0.2877982 0.0539015 2.2303352 0.1003553 0.2425397 -0.0306048 2.0309280 67 Tl 1.8870460 0.3365457 -0.2877982 0.0539015 2.2303352 -0.1003553 -0.2425397 0.0306048 2.0309280 68 Tl 1.8870460 -0.3365457 0.2877982 -0.0539015 2.2303352 -0.1003553 0.2425397 0.0306048 2.0309280 69 Tl 1.8870460 -0.3365457 -0.2877982 -0.0539015 2.2303352 0.1003553 -0.2425397 -0.0306048 2.0309280 70 Tl 1.8870460 0.3365457 0.2877982 0.0539015 2.2303352 0.1003553 0.2425397 -0.0306048 2.0309280 71 Tl 1.8870460 0.3365457 -0.2877982 0.0539015 2.2303352 -0.1003553 -0.2425397 0.0306048 2.0309280 72 Tl 1.8870460 -0.3365457 0.2877982 -0.0539015 2.2303352 -0.1003553 0.2425397 0.0306048 2.0309280 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 3 3 ] 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: 0.32, Number of G-points: 289, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/16) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.470 ( 0.000 0.000 0.000) 0.000 0.519 ( 0.000 0.000 0.000) 0.000 0.533 ( 0.000 0.000 0.000) 0.000 0.555 ( 0.000 0.000 0.000) 0.000 0.557 ( 0.000 0.000 0.000) 0.000 0.560 ( 0.000 0.000 0.000) 0.000 0.583 ( 0.000 0.000 0.000) 0.000 0.635 ( 0.000 0.000 0.000) 0.000 0.636 ( 0.000 0.000 0.000) 0.000 0.641 ( 0.000 0.000 0.000) 0.000 0.644 ( 0.000 0.000 0.000) 0.000 0.646 ( 0.000 0.000 0.000) 0.000 0.654 ( 0.000 0.000 0.000) 0.000 0.672 ( 0.000 0.000 0.000) 0.000 0.704 ( 0.000 0.000 0.000) 0.000 0.706 ( 0.000 0.000 0.000) 0.000 0.734 ( 0.000 0.000 0.000) 0.000 0.748 ( 0.000 0.000 0.000) 0.000 0.749 ( 0.000 0.000 0.000) 0.000 0.750 ( 0.000 0.000 0.000) 0.000 0.750 ( 0.000 0.000 0.000) 0.000 0.768 ( 0.000 0.000 0.000) 0.000 0.773 ( 0.000 0.000 0.000) 0.000 0.774 ( 0.000 0.000 0.000) 0.000 0.786 ( 0.000 0.000 0.000) 0.000 0.791 ( 0.000 0.000 0.000) 0.000 0.800 ( 0.000 0.000 0.000) 0.000 0.818 ( 0.000 0.000 0.000) 0.000 0.819 ( 0.000 0.000 0.000) 0.000 0.820 ( 0.000 0.000 0.000) 0.000 0.834 ( 0.000 0.000 0.000) 0.000 0.839 ( 0.000 0.000 0.000) 0.000 0.855 ( 0.000 0.000 0.000) 0.000 0.879 ( 0.000 0.000 0.000) 0.000 0.905 ( 0.000 0.000 0.000) 0.000 0.919 ( 0.000 0.000 0.000) 0.000 0.926 ( 0.000 0.000 0.000) 0.000 0.926 ( 0.000 0.000 0.000) 0.000 0.934 ( 0.000 0.000 0.000) 0.000 0.934 ( 0.000 0.000 0.000) 0.000 0.945 ( 0.000 0.000 0.000) 0.000 0.949 ( 0.000 0.000 0.000) 0.000 0.951 ( 0.000 0.000 0.000) 0.000 0.954 ( 0.000 0.000 0.000) 0.000 0.994 ( 0.000 0.000 0.000) 0.000 0.998 ( 0.000 0.000 0.000) 0.000 0.999 ( 0.000 0.000 0.000) 0.000 1.007 ( 0.000 0.000 0.000) 0.000 1.015 ( 0.000 0.000 0.000) 0.000 1.049 ( 0.000 0.000 0.000) 0.000 1.066 ( 0.000 0.000 0.000) 0.000 1.077 ( 0.000 0.000 0.000) 0.000 1.080 ( 0.000 0.000 0.000) 0.000 1.096 ( 0.000 0.000 0.000) 0.000 1.115 ( 0.000 0.000 0.000) 0.000 1.147 ( 0.000 0.000 0.000) 0.000 1.149 ( 0.000 0.000 0.000) 0.000 1.154 ( 0.000 0.000 0.000) 0.000 1.158 ( 0.000 0.000 0.000) 0.000 1.168 ( 0.000 0.000 0.000) 0.000 1.189 ( 0.000 0.000 0.000) 0.000 1.210 ( 0.000 0.000 0.000) 0.000 1.214 ( 0.000 0.000 0.000) 0.000 1.221 ( 0.000 0.000 0.000) 0.000 1.230 ( 0.000 0.000 0.000) 0.000 1.260 ( 0.000 0.000 0.000) 0.000 1.265 ( 0.000 0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.275 ( 0.000 0.000 0.000) 0.000 1.296 ( 0.000 0.000 0.000) 0.000 1.361 ( 0.000 0.000 0.000) 0.000 1.369 ( 0.000 0.000 0.000) 0.000 1.370 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.385 ( 0.000 0.000 0.000) 0.000 1.391 ( 0.000 0.000 0.000) 0.000 1.401 ( 0.000 0.000 0.000) 0.000 1.428 ( 0.000 0.000 0.000) 0.000 1.452 ( 0.000 0.000 0.000) 0.000 1.460 ( 0.000 0.000 0.000) 0.000 1.486 ( 0.000 0.000 0.000) 0.000 1.488 ( 0.000 0.000 0.000) 0.000 1.571 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.619 ( 0.000 0.000 0.000) 0.000 1.636 ( 0.000 0.000 0.000) 0.000 1.669 ( 0.000 0.000 0.000) 0.000 1.692 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 1.722 ( 0.000 0.000 0.000) 0.000 1.722 ( 0.000 0.000 0.000) 0.000 1.722 ( 0.000 0.000 0.000) 0.000 1.726 ( 0.000 0.000 0.000) 0.000 1.732 ( 0.000 0.000 0.000) 0.000 1.733 ( 0.000 0.000 0.000) 0.000 1.735 ( 0.000 0.000 0.000) 0.000 1.739 ( 0.000 0.000 0.000) 0.000 1.755 ( 0.000 0.000 0.000) 0.000 1.787 ( 0.000 0.000 0.000) 0.000 1.798 ( 0.000 0.000 0.000) 0.000 1.804 ( 0.000 0.000 0.000) 0.000 1.811 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.839 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.946 ( 0.000 0.000 0.000) 0.000 1.947 ( 0.000 0.000 0.000) 0.000 1.948 ( 0.000 0.000 0.000) 0.000 1.967 ( 0.000 0.000 0.000) 0.000 1.975 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.069 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.131 ( 0.000 0.000 0.000) 0.000 2.139 ( 0.000 0.000 0.000) 0.000 2.139 ( 0.000 0.000 0.000) 0.000 2.149 ( 0.000 0.000 0.000) 0.000 2.155 ( 0.000 0.000 0.000) 0.000 2.169 ( 0.000 0.000 0.000) 0.000 2.201 ( 0.000 0.000 0.000) 0.000 2.205 ( 0.000 0.000 0.000) 0.000 2.223 ( 0.000 0.000 0.000) 0.000 2.240 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.368 ( 0.000 0.000 0.000) 0.000 2.374 ( 0.000 0.000 0.000) 0.000 2.479 ( 0.000 0.000 0.000) 0.000 2.499 ( 0.000 0.000 0.000) 0.000 2.523 ( 0.000 0.000 0.000) 0.000 2.534 ( 0.000 0.000 0.000) 0.000 2.636 ( 0.000 0.000 0.000) 0.000 2.659 ( 0.000 0.000 0.000) 0.000 2.665 ( 0.000 0.000 0.000) 0.000 2.676 ( 0.000 0.000 0.000) 0.000 2.829 ( 0.000 0.000 0.000) 0.000 2.848 ( 0.000 0.000 0.000) 0.000 2.861 ( 0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 0.000) 0.000 2.902 ( 0.000 0.000 0.000) 0.000 2.972 ( 0.000 0.000 0.000) 0.000 2.993 ( 0.000 0.000 0.000) 0.000 3.006 ( 0.000 0.000 0.000) 0.000 3.031 ( 0.000 0.000 0.000) 0.000 3.051 ( 0.000 0.000 0.000) 0.000 3.068 ( 0.000 0.000 0.000) 0.000 3.087 ( 0.000 0.000 0.000) 0.000 3.088 ( 0.000 0.000 0.000) 0.000 3.102 ( 0.000 0.000 0.000) 0.000 3.149 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.171 ( 0.000 0.000 0.000) 0.000 3.172 ( 0.000 0.000 0.000) 0.000 3.181 ( 0.000 0.000 0.000) 0.000 3.188 ( 0.000 0.000 0.000) 0.000 3.191 ( 0.000 0.000 0.000) 0.000 3.199 ( 0.000 0.000 0.000) 0.000 3.202 ( 0.000 0.000 0.000) 0.000 3.214 ( 0.000 0.000 0.000) 0.000 3.214 ( 0.000 0.000 0.000) 0.000 3.237 ( 0.000 0.000 0.000) 0.000 3.239 ( 0.000 0.000 0.000) 0.000 3.241 ( 0.000 0.000 0.000) 0.000 3.308 ( 0.000 0.000 0.000) 0.000 3.311 ( 0.000 0.000 0.000) 0.000 3.319 ( 0.000 0.000 0.000) 0.000 3.321 ( 0.000 0.000 0.000) 0.000 3.429 ( 0.000 0.000 0.000) 0.000 3.452 ( 0.000 0.000 0.000) 0.000 3.466 ( 0.000 0.000 0.000) 0.000 3.486 ( 0.000 0.000 0.000) 0.000 3.501 ( 0.000 0.000 0.000) 0.000 3.511 ( 0.000 0.000 0.000) 0.000 3.513 ( 0.000 0.000 0.000) 0.000 3.529 ( 0.000 0.000 0.000) 0.000 5.101 ( 0.000 0.000 0.000) 0.000 5.107 ( 0.000 0.000 0.000) 0.000 5.134 ( 0.000 0.000 0.000) 0.000 5.137 ( 0.000 0.000 0.000) 0.000 5.138 ( 0.000 0.000 0.000) 0.000 5.139 ( 0.000 0.000 0.000) 0.000 5.177 ( 0.000 0.000 0.000) 0.000 5.193 ( 0.000 0.000 0.000) 0.000 5.603 ( 0.000 0.000 0.000) 0.000 5.623 ( 0.000 0.000 0.000) 0.000 5.624 ( 0.000 0.000 0.000) 0.000 5.641 ( 0.000 0.000 0.000) 0.000 5.685 ( 0.000 0.000 0.000) 0.000 5.687 ( 0.000 0.000 0.000) 0.000 5.719 ( 0.000 0.000 0.000) 0.000 5.723 ( 0.000 0.000 0.000) 0.000 7.340 ( 0.000 0.000 0.000) 0.000 7.351 ( 0.000 0.000 0.000) 0.000 7.356 ( 0.000 0.000 0.000) 0.000 7.363 ( 0.000 0.000 0.000) 0.000 7.381 ( 0.000 0.000 0.000) 0.000 7.388 ( 0.000 0.000 0.000) 0.000 7.392 ( 0.000 0.000 0.000) 0.000 7.402 ( 0.000 0.000 0.000) 0.000 7.760 ( 0.000 0.000 0.000) 0.000 7.774 ( 0.000 0.000 0.000) 0.000 7.778 ( 0.000 0.000 0.000) 0.000 7.798 ( 0.000 0.000 0.000) 0.000 7.801 ( 0.000 0.000 0.000) 0.000 7.803 ( 0.000 0.000 0.000) 0.000 7.814 ( 0.000 0.000 0.000) 0.000 7.837 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/16) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.169 ( 8.508 0.000 0.000) 8.508 0.201 ( 10.224 0.000 0.000) 10.224 0.335 ( 16.563 0.000 0.000) 16.563 0.481 ( 0.949 0.000 0.000) 0.949 0.496 ( -1.132 0.000 0.000) 1.132 0.527 ( 1.052 0.000 0.000) 1.052 0.527 ( -1.762 0.000 0.000) 1.762 0.564 ( 0.927 0.000 0.000) 0.927 0.590 ( -0.585 0.000 0.000) 0.585 0.594 ( -3.960 0.000 0.000) 3.960 0.598 ( 1.152 0.000 0.000) 1.152 0.630 ( -0.345 0.000 0.000) 0.345 0.638 ( -0.308 0.000 0.000) 0.308 0.656 ( 0.849 0.000 0.000) 0.849 0.656 ( 1.082 0.000 0.000) 1.082 0.675 ( -2.053 0.000 0.000) 2.053 0.678 ( 1.198 0.000 0.000) 1.198 0.681 ( -0.099 0.000 0.000) 0.099 0.714 ( -0.344 0.000 0.000) 0.344 0.715 ( 0.856 0.000 0.000) 0.856 0.740 ( 0.689 0.000 0.000) 0.689 0.742 ( -1.697 0.000 0.000) 1.697 0.749 ( -0.935 0.000 0.000) 0.935 0.757 ( -1.040 0.000 0.000) 1.040 0.760 ( 1.250 0.000 0.000) 1.250 0.760 ( -0.992 0.000 0.000) 0.992 0.764 ( -0.461 0.000 0.000) 0.461 0.773 ( -0.295 0.000 0.000) 0.295 0.803 ( -0.540 0.000 0.000) 0.540 0.812 ( -1.392 0.000 0.000) 1.392 0.814 ( -1.008 0.000 0.000) 1.008 0.818 ( 0.885 0.000 0.000) 0.885 0.827 ( 0.217 0.000 0.000) 0.217 0.830 ( 0.116 0.000 0.000) 0.116 0.854 ( -0.288 0.000 0.000) 0.288 0.873 ( -0.882 0.000 0.000) 0.882 0.876 ( 2.748 0.000 0.000) 2.748 0.892 ( -1.822 0.000 0.000) 1.822 0.900 ( 0.212 0.000 0.000) 0.212 0.925 ( -1.291 0.000 0.000) 1.291 0.927 ( -2.230 0.000 0.000) 2.230 0.930 ( 0.372 0.000 0.000) 0.372 0.934 ( -0.577 0.000 0.000) 0.577 0.935 ( 0.001 0.000 0.000) 0.001 0.943 ( 1.416 0.000 0.000) 1.416 0.945 ( 0.611 0.000 0.000) 0.611 0.974 ( 1.456 0.000 0.000) 1.456 0.995 ( -0.255 0.000 0.000) 0.255 1.019 ( 1.206 0.000 0.000) 1.206 1.030 ( 2.575 0.000 0.000) 2.575 1.033 ( -1.464 0.000 0.000) 1.464 1.043 ( 1.598 0.000 0.000) 1.598 1.052 ( 2.328 0.000 0.000) 2.328 1.083 ( 0.461 0.000 0.000) 0.461 1.096 ( 2.602 0.000 0.000) 2.602 1.099 ( -1.538 0.000 0.000) 1.538 1.101 ( 1.964 0.000 0.000) 1.964 1.105 ( 0.505 0.000 0.000) 0.505 1.138 ( -1.005 0.000 0.000) 1.005 1.140 ( 0.078 0.000 0.000) 0.078 1.150 ( -1.840 0.000 0.000) 1.840 1.156 ( 0.524 0.000 0.000) 0.524 1.185 ( 1.249 0.000 0.000) 1.249 1.188 ( 0.897 0.000 0.000) 0.897 1.202 ( -2.226 0.000 0.000) 2.226 1.219 ( 1.002 0.000 0.000) 1.002 1.220 ( 0.833 0.000 0.000) 0.833 1.269 ( -0.079 0.000 0.000) 0.079 1.276 ( 0.447 0.000 0.000) 0.447 1.277 ( 1.019 0.000 0.000) 1.019 1.284 ( 1.860 0.000 0.000) 1.860 1.294 ( -0.186 0.000 0.000) 0.186 1.329 ( -1.739 0.000 0.000) 1.739 1.351 ( -1.235 0.000 0.000) 1.235 1.366 ( 1.058 0.000 0.000) 1.058 1.370 ( -0.513 0.000 0.000) 0.513 1.379 ( 0.133 0.000 0.000) 0.133 1.386 ( -0.968 0.000 0.000) 0.968 1.403 ( 1.176 0.000 0.000) 1.176 1.410 ( 0.864 0.000 0.000) 0.864 1.446 ( -0.409 0.000 0.000) 0.409 1.450 ( -1.145 0.000 0.000) 1.145 1.454 ( 0.105 0.000 0.000) 0.105 1.478 ( -0.970 0.000 0.000) 0.970 1.483 ( -0.166 0.000 0.000) 0.166 1.542 ( -1.620 0.000 0.000) 1.620 1.597 ( -1.192 0.000 0.000) 1.192 1.614 ( -0.171 0.000 0.000) 0.171 1.648 ( 0.663 0.000 0.000) 0.663 1.655 ( -1.351 0.000 0.000) 1.351 1.658 ( -3.430 0.000 0.000) 3.430 1.694 ( -1.426 0.000 0.000) 1.426 1.694 ( -3.533 0.000 0.000) 3.533 1.714 ( -0.554 0.000 0.000) 0.554 1.717 ( 0.438 0.000 0.000) 0.438 1.727 ( 0.203 0.000 0.000) 0.203 1.732 ( -0.442 0.000 0.000) 0.442 1.744 ( -0.233 0.000 0.000) 0.233 1.749 ( 0.141 0.000 0.000) 0.141 1.749 ( -1.080 0.000 0.000) 1.080 1.774 ( -1.166 0.000 0.000) 1.166 1.804 ( 1.088 0.000 0.000) 1.088 1.805 ( 2.264 0.000 0.000) 2.264 1.809 ( -0.267 0.000 0.000) 0.267 1.819 ( 0.384 0.000 0.000) 0.384 1.831 ( 0.562 0.000 0.000) 0.562 1.845 ( 0.764 0.000 0.000) 0.764 1.855 ( 1.947 0.000 0.000) 1.947 1.861 ( 0.318 0.000 0.000) 0.318 1.895 ( 0.948 0.000 0.000) 0.948 1.926 ( -1.645 0.000 0.000) 1.645 1.931 ( -1.024 0.000 0.000) 1.024 1.944 ( -0.353 0.000 0.000) 0.353 1.958 ( -0.407 0.000 0.000) 0.407 1.999 ( 0.787 0.000 0.000) 0.787 2.002 ( 0.013 0.000 0.000) 0.013 2.007 ( 0.354 0.000 0.000) 0.354 2.038 ( 0.895 0.000 0.000) 0.895 2.040 ( -1.101 0.000 0.000) 1.101 2.053 ( -1.475 0.000 0.000) 1.475 2.105 ( -1.759 0.000 0.000) 1.759 2.116 ( -1.471 0.000 0.000) 1.471 2.129 ( -2.139 0.000 0.000) 2.139 2.136 ( -0.258 0.000 0.000) 0.258 2.138 ( -0.206 0.000 0.000) 0.206 2.162 ( 0.775 0.000 0.000) 0.775 2.180 ( 0.860 0.000 0.000) 0.860 2.194 ( 1.716 0.000 0.000) 1.716 2.223 ( 1.513 0.000 0.000) 1.513 2.231 ( 0.932 0.000 0.000) 0.932 2.234 ( -0.324 0.000 0.000) 0.324 2.274 ( -1.827 0.000 0.000) 1.827 2.391 ( 5.809 0.000 0.000) 5.809 2.416 ( 6.312 0.000 0.000) 6.312 2.420 ( 4.702 0.000 0.000) 4.702 2.479 ( 0.035 0.000 0.000) 0.035 2.499 ( -0.144 0.000 0.000) 0.144 2.526 ( -0.771 0.000 0.000) 0.771 2.532 ( 0.967 0.000 0.000) 0.967 2.624 ( -0.999 0.000 0.000) 0.999 2.646 ( -1.111 0.000 0.000) 1.111 2.647 ( -0.818 0.000 0.000) 0.818 2.685 ( 0.309 0.000 0.000) 0.309 2.692 ( 2.131 0.000 0.000) 2.131 2.816 ( -1.243 0.000 0.000) 1.243 2.842 ( -1.124 0.000 0.000) 1.124 2.864 ( 1.294 0.000 0.000) 1.294 2.871 ( -0.361 0.000 0.000) 0.361 2.909 ( 0.950 0.000 0.000) 0.950 2.965 ( -0.776 0.000 0.000) 0.776 2.978 ( -2.355 0.000 0.000) 2.355 3.009 ( 0.258 0.000 0.000) 0.258 3.031 ( 0.044 0.000 0.000) 0.044 3.054 ( 0.291 0.000 0.000) 0.291 3.062 ( -1.041 0.000 0.000) 1.041 3.077 ( -0.889 0.000 0.000) 0.889 3.104 ( -1.428 0.000 0.000) 1.428 3.108 ( 0.516 0.000 0.000) 0.516 3.141 ( -0.962 0.000 0.000) 0.962 3.151 ( -2.293 0.000 0.000) 2.293 3.161 ( -0.837 0.000 0.000) 0.837 3.174 ( -0.763 0.000 0.000) 0.763 3.181 ( 0.589 0.000 0.000) 0.589 3.185 ( -0.854 0.000 0.000) 0.854 3.197 ( 1.297 0.000 0.000) 1.297 3.202 ( 0.306 0.000 0.000) 0.306 3.206 ( 0.234 0.000 0.000) 0.234 3.209 ( -0.403 0.000 0.000) 0.403 3.223 ( 0.439 0.000 0.000) 0.439 3.232 ( -0.500 0.000 0.000) 0.500 3.236 ( -0.240 0.000 0.000) 0.240 3.242 ( 0.522 0.000 0.000) 0.522 3.282 ( -1.980 0.000 0.000) 1.980 3.290 ( -2.179 0.000 0.000) 2.179 3.303 ( -2.058 0.000 0.000) 2.058 3.312 ( -1.239 0.000 0.000) 1.239 3.426 ( -0.223 0.000 0.000) 0.223 3.450 ( -0.197 0.000 0.000) 0.197 3.464 ( -0.309 0.000 0.000) 0.309 3.481 ( -0.513 0.000 0.000) 0.513 3.498 ( -0.255 0.000 0.000) 0.255 3.504 ( -0.828 0.000 0.000) 0.828 3.507 ( -0.394 0.000 0.000) 0.394 3.519 ( -0.885 0.000 0.000) 0.885 5.097 ( -0.299 0.000 0.000) 0.299 5.109 ( 0.091 0.000 0.000) 0.091 5.133 ( -0.378 0.000 0.000) 0.378 5.134 ( -0.397 0.000 0.000) 0.397 5.136 ( 0.196 0.000 0.000) 0.196 5.143 ( 0.357 0.000 0.000) 0.357 5.171 ( -0.520 0.000 0.000) 0.520 5.191 ( -0.248 0.000 0.000) 0.248 5.604 ( 0.171 0.000 0.000) 0.171 5.624 ( 0.079 0.000 0.000) 0.079 5.630 ( 0.689 0.000 0.000) 0.689 5.647 ( 0.568 0.000 0.000) 0.568 5.679 ( -0.575 0.000 0.000) 0.575 5.682 ( -0.564 0.000 0.000) 0.564 5.718 ( -0.169 0.000 0.000) 0.169 5.720 ( -0.315 0.000 0.000) 0.315 7.346 ( 0.620 0.000 0.000) 0.620 7.355 ( 0.432 0.000 0.000) 0.432 7.363 ( 0.684 0.000 0.000) 0.684 7.365 ( 0.288 0.000 0.000) 0.288 7.385 ( 0.340 0.000 0.000) 0.340 7.393 ( 0.440 0.000 0.000) 0.440 7.393 ( 0.085 0.000 0.000) 0.085 7.466 ( -0.980 0.000 0.000) 0.980 7.763 ( 0.299 0.000 0.000) 0.299 7.777 ( 0.314 0.000 0.000) 0.314 7.779 ( 0.141 0.000 0.000) 0.141 7.800 ( 0.208 0.000 0.000) 0.208 7.800 ( -0.078 0.000 0.000) 0.078 7.802 ( -0.106 0.000 0.000) 0.106 7.810 ( -0.367 0.000 0.000) 0.367 7.835 ( -0.226 0.000 0.000) 0.226 ======================= Grid point 2 (3/16) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( 6.680 0.000 0.000) 6.680 0.375 ( 7.974 0.000 0.000) 7.974 0.505 ( 2.112 0.000 0.000) 2.112 0.506 ( 1.696 0.000 0.000) 1.696 0.525 ( -1.167 0.000 0.000) 1.167 0.526 ( 1.650 0.000 0.000) 1.650 0.557 ( 1.827 0.000 0.000) 1.827 0.569 ( -1.350 0.000 0.000) 1.350 0.574 ( 2.480 0.000 0.000) 2.480 0.595 ( -2.151 0.000 0.000) 2.151 0.608 ( -0.776 0.000 0.000) 0.776 0.616 ( 7.653 0.000 0.000) 7.653 0.618 ( -1.178 0.000 0.000) 1.178 0.641 ( 0.997 0.000 0.000) 0.997 0.654 ( -3.925 0.000 0.000) 3.925 0.676 ( -1.164 0.000 0.000) 1.164 0.682 ( -0.657 0.000 0.000) 0.657 0.684 ( 1.345 0.000 0.000) 1.345 0.691 ( 0.230 0.000 0.000) 0.230 0.699 ( -2.293 0.000 0.000) 2.293 0.724 ( -0.598 0.000 0.000) 0.598 0.727 ( -1.525 0.000 0.000) 1.525 0.747 ( 0.457 0.000 0.000) 0.457 0.752 ( 0.798 0.000 0.000) 0.798 0.759 ( 0.263 0.000 0.000) 0.263 0.760 ( -1.270 0.000 0.000) 1.270 0.779 ( 0.358 0.000 0.000) 0.358 0.795 ( -0.308 0.000 0.000) 0.308 0.797 ( 0.451 0.000 0.000) 0.451 0.801 ( 1.211 0.000 0.000) 1.211 0.808 ( 1.813 0.000 0.000) 1.813 0.815 ( -1.328 0.000 0.000) 1.328 0.834 ( 1.207 0.000 0.000) 1.207 0.839 ( 0.267 0.000 0.000) 0.267 0.845 ( -1.443 0.000 0.000) 1.443 0.848 ( -0.349 0.000 0.000) 0.349 0.861 ( -0.410 0.000 0.000) 0.410 0.882 ( -2.534 0.000 0.000) 2.534 0.893 ( -1.660 0.000 0.000) 1.660 0.907 ( -0.139 0.000 0.000) 0.139 0.918 ( 1.369 0.000 0.000) 1.369 0.931 ( 0.662 0.000 0.000) 0.662 0.935 ( 0.005 0.000 0.000) 0.005 0.936 ( 0.272 0.000 0.000) 0.272 0.960 ( 0.856 0.000 0.000) 0.856 0.982 ( 2.497 0.000 0.000) 2.497 0.988 ( -1.836 0.000 0.000) 1.836 0.993 ( -0.432 0.000 0.000) 0.432 0.997 ( 1.130 0.000 0.000) 1.130 1.020 ( -2.206 0.000 0.000) 2.206 1.044 ( -0.454 0.000 0.000) 0.454 1.069 ( -0.774 0.000 0.000) 0.774 1.071 ( 1.391 0.000 0.000) 1.391 1.084 ( 0.282 0.000 0.000) 0.282 1.085 ( 0.005 0.000 0.000) 0.005 1.104 ( -1.051 0.000 0.000) 1.051 1.111 ( 0.875 0.000 0.000) 0.875 1.116 ( -0.492 0.000 0.000) 0.492 1.136 ( -3.207 0.000 0.000) 3.207 1.159 ( 0.540 0.000 0.000) 0.540 1.160 ( 1.617 0.000 0.000) 1.617 1.163 ( 3.672 0.000 0.000) 3.672 1.177 ( 1.191 0.000 0.000) 1.191 1.209 ( 0.907 0.000 0.000) 0.907 1.215 ( 1.115 0.000 0.000) 1.115 1.245 ( 1.539 0.000 0.000) 1.539 1.246 ( 1.650 0.000 0.000) 1.650 1.258 ( -0.265 0.000 0.000) 0.265 1.281 ( -1.339 0.000 0.000) 1.339 1.292 ( 1.787 0.000 0.000) 1.787 1.304 ( 1.235 0.000 0.000) 1.235 1.308 ( -0.379 0.000 0.000) 0.379 1.335 ( 2.860 0.000 0.000) 2.860 1.336 ( -0.398 0.000 0.000) 0.398 1.350 ( -1.137 0.000 0.000) 1.137 1.359 ( -1.792 0.000 0.000) 1.792 1.371 ( -0.875 0.000 0.000) 0.875 1.379 ( -0.349 0.000 0.000) 0.349 1.415 ( -2.331 0.000 0.000) 2.331 1.419 ( 0.739 0.000 0.000) 0.739 1.429 ( 1.333 0.000 0.000) 1.333 1.444 ( 0.144 0.000 0.000) 0.144 1.452 ( -1.754 0.000 0.000) 1.754 1.458 ( 0.368 0.000 0.000) 0.368 1.491 ( 0.851 0.000 0.000) 0.851 1.524 ( -0.613 0.000 0.000) 0.613 1.589 ( 0.463 0.000 0.000) 0.463 1.602 ( -2.439 0.000 0.000) 2.439 1.606 ( -0.416 0.000 0.000) 0.416 1.619 ( -2.709 0.000 0.000) 2.709 1.642 ( -1.228 0.000 0.000) 1.228 1.665 ( 1.037 0.000 0.000) 1.037 1.677 ( -0.108 0.000 0.000) 0.108 1.695 ( -1.874 0.000 0.000) 1.874 1.697 ( -2.453 0.000 0.000) 2.453 1.719 ( -0.114 0.000 0.000) 0.114 1.719 ( -0.567 0.000 0.000) 0.567 1.730 ( 0.220 0.000 0.000) 0.220 1.754 ( 0.629 0.000 0.000) 0.629 1.755 ( 0.383 0.000 0.000) 0.383 1.776 ( 0.031 0.000 0.000) 0.031 1.803 ( -0.244 0.000 0.000) 0.244 1.813 ( -0.278 0.000 0.000) 0.278 1.823 ( -0.399 0.000 0.000) 0.399 1.828 ( 1.032 0.000 0.000) 1.032 1.833 ( -0.109 0.000 0.000) 0.109 1.861 ( 0.721 0.000 0.000) 0.721 1.881 ( 1.739 0.000 0.000) 1.739 1.882 ( 0.633 0.000 0.000) 0.633 1.891 ( -0.480 0.000 0.000) 0.480 1.892 ( -1.812 0.000 0.000) 1.812 1.918 ( -0.499 0.000 0.000) 0.499 1.934 ( -0.623 0.000 0.000) 0.623 1.944 ( -1.274 0.000 0.000) 1.274 1.997 ( -0.243 0.000 0.000) 0.243 1.998 ( -0.129 0.000 0.000) 0.129 2.014 ( -2.695 0.000 0.000) 2.695 2.017 ( -0.137 0.000 0.000) 0.137 2.042 ( 0.784 0.000 0.000) 0.784 2.051 ( 0.577 0.000 0.000) 0.577 2.077 ( -2.153 0.000 0.000) 2.153 2.082 ( -0.645 0.000 0.000) 0.645 2.091 ( -1.438 0.000 0.000) 1.438 2.116 ( -1.955 0.000 0.000) 1.955 2.134 ( 0.159 0.000 0.000) 0.159 2.162 ( -0.711 0.000 0.000) 0.711 2.198 ( 0.957 0.000 0.000) 0.957 2.231 ( 1.560 0.000 0.000) 1.560 2.242 ( 1.215 0.000 0.000) 1.215 2.252 ( 1.347 0.000 0.000) 1.347 2.253 ( 1.239 0.000 0.000) 1.239 2.254 ( -0.204 0.000 0.000) 0.204 2.479 ( 0.037 0.000 0.000) 0.037 2.491 ( -0.570 0.000 0.000) 0.570 2.496 ( 3.044 0.000 0.000) 3.044 2.512 ( -0.536 0.000 0.000) 0.536 2.532 ( 6.493 0.000 0.000) 6.493 2.543 ( 6.803 0.000 0.000) 6.803 2.578 ( 4.850 0.000 0.000) 4.850 2.612 ( -0.047 0.000 0.000) 0.047 2.636 ( 0.123 0.000 0.000) 0.123 2.641 ( 0.283 0.000 0.000) 0.283 2.686 ( -0.152 0.000 0.000) 0.152 2.740 ( 2.056 0.000 0.000) 2.056 2.793 ( -0.639 0.000 0.000) 0.639 2.817 ( -1.321 0.000 0.000) 1.321 2.858 ( -0.548 0.000 0.000) 0.548 2.886 ( 1.070 0.000 0.000) 1.070 2.906 ( -3.932 0.000 0.000) 3.932 2.934 ( 1.581 0.000 0.000) 1.581 2.940 ( -1.982 0.000 0.000) 1.982 3.010 ( -0.422 0.000 0.000) 0.422 3.024 ( -1.516 0.000 0.000) 1.516 3.027 ( -2.233 0.000 0.000) 2.233 3.058 ( -0.186 0.000 0.000) 0.186 3.061 ( -0.623 0.000 0.000) 0.623 3.088 ( -3.963 0.000 0.000) 3.963 3.101 ( 0.706 0.000 0.000) 0.706 3.102 ( -3.150 0.000 0.000) 3.150 3.117 ( 0.259 0.000 0.000) 0.259 3.149 ( -0.269 0.000 0.000) 0.269 3.163 ( -0.230 0.000 0.000) 0.230 3.177 ( -0.059 0.000 0.000) 0.059 3.182 ( -0.303 0.000 0.000) 0.303 3.201 ( -0.344 0.000 0.000) 0.344 3.206 ( 0.076 0.000 0.000) 0.076 3.207 ( 0.110 0.000 0.000) 0.110 3.216 ( -1.396 0.000 0.000) 1.396 3.217 ( 0.372 0.000 0.000) 0.372 3.229 ( -0.695 0.000 0.000) 0.695 3.233 ( 0.220 0.000 0.000) 0.220 3.241 ( -1.492 0.000 0.000) 1.492 3.256 ( 0.335 0.000 0.000) 0.335 3.256 ( -0.656 0.000 0.000) 0.656 3.267 ( -1.216 0.000 0.000) 1.216 3.281 ( -1.623 0.000 0.000) 1.623 3.423 ( -0.041 0.000 0.000) 0.041 3.446 ( -0.210 0.000 0.000) 0.210 3.457 ( -0.429 0.000 0.000) 0.429 3.466 ( -1.109 0.000 0.000) 1.109 3.489 ( -0.601 0.000 0.000) 0.601 3.493 ( -0.207 0.000 0.000) 0.207 3.499 ( -0.448 0.000 0.000) 0.448 3.502 ( -0.854 0.000 0.000) 0.854 5.094 ( 0.004 0.000 0.000) 0.004 5.108 ( -0.149 0.000 0.000) 0.149 5.123 ( -0.689 0.000 0.000) 0.689 5.124 ( -0.674 0.000 0.000) 0.674 5.141 ( 0.333 0.000 0.000) 0.333 5.151 ( 0.390 0.000 0.000) 0.390 5.161 ( -0.440 0.000 0.000) 0.440 5.182 ( -0.685 0.000 0.000) 0.685 5.611 ( 0.572 0.000 0.000) 0.572 5.629 ( 0.396 0.000 0.000) 0.396 5.646 ( 1.053 0.000 0.000) 1.053 5.661 ( 0.834 0.000 0.000) 0.834 5.664 ( -0.931 0.000 0.000) 0.931 5.668 ( -0.807 0.000 0.000) 0.807 5.710 ( -0.763 0.000 0.000) 0.763 5.710 ( -0.688 0.000 0.000) 0.688 7.361 ( 0.979 0.000 0.000) 0.979 7.366 ( 0.631 0.000 0.000) 0.631 7.373 ( 0.446 0.000 0.000) 0.446 7.377 ( 0.686 0.000 0.000) 0.686 7.392 ( 0.462 0.000 0.000) 0.462 7.395 ( 0.105 0.000 0.000) 0.105 7.400 ( 0.264 0.000 0.000) 0.264 7.443 ( -1.364 0.000 0.000) 1.364 7.770 ( 0.439 0.000 0.000) 0.439 7.782 ( 0.161 0.000 0.000) 0.161 7.784 ( 0.412 0.000 0.000) 0.412 7.798 ( -0.128 0.000 0.000) 0.128 7.800 ( -0.126 0.000 0.000) 0.126 7.803 ( -0.384 0.000 0.000) 0.384 7.805 ( 0.382 0.000 0.000) 0.382 7.830 ( -0.339 0.000 0.000) 0.339 ======================= Grid point 3 (4/16) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( 4.960 0.000 0.000) 4.960 0.494 ( -2.516 0.000 0.000) 2.516 0.497 ( 4.795 0.000 0.000) 4.795 0.531 ( 0.436 0.000 0.000) 0.436 0.539 ( 0.448 0.000 0.000) 0.448 0.558 ( 1.947 0.000 0.000) 1.947 0.563 ( 1.031 0.000 0.000) 1.031 0.566 ( -1.658 0.000 0.000) 1.658 0.576 ( -1.276 0.000 0.000) 1.276 0.593 ( 0.376 0.000 0.000) 0.376 0.604 ( 0.519 0.000 0.000) 0.519 0.604 ( 1.401 0.000 0.000) 1.401 0.607 ( -0.478 0.000 0.000) 0.478 0.628 ( -4.249 0.000 0.000) 4.249 0.661 ( 0.978 0.000 0.000) 0.978 0.668 ( 0.186 0.000 0.000) 0.186 0.678 ( 0.646 0.000 0.000) 0.646 0.691 ( 0.500 0.000 0.000) 0.500 0.693 ( -1.188 0.000 0.000) 1.188 0.695 ( 0.622 0.000 0.000) 0.622 0.720 ( -2.477 0.000 0.000) 2.477 0.728 ( -2.543 0.000 0.000) 2.543 0.728 ( -0.892 0.000 0.000) 0.892 0.734 ( 1.739 0.000 0.000) 1.739 0.744 ( 2.311 0.000 0.000) 2.311 0.773 ( 0.518 0.000 0.000) 0.518 0.791 ( -1.165 0.000 0.000) 1.165 0.793 ( -0.161 0.000 0.000) 0.161 0.797 ( 0.148 0.000 0.000) 0.148 0.800 ( 0.216 0.000 0.000) 0.216 0.808 ( -0.598 0.000 0.000) 0.598 0.823 ( 0.811 0.000 0.000) 0.811 0.827 ( 0.544 0.000 0.000) 0.544 0.835 ( -0.893 0.000 0.000) 0.893 0.840 ( -0.361 0.000 0.000) 0.361 0.842 ( -2.274 0.000 0.000) 2.274 0.868 ( -0.153 0.000 0.000) 0.153 0.868 ( 1.618 0.000 0.000) 1.618 0.871 ( -0.596 0.000 0.000) 0.596 0.893 ( 0.034 0.000 0.000) 0.034 0.928 ( -0.895 0.000 0.000) 0.895 0.934 ( -0.370 0.000 0.000) 0.370 0.948 ( 1.591 0.000 0.000) 1.591 0.960 ( -0.329 0.000 0.000) 0.329 0.963 ( 0.336 0.000 0.000) 0.336 0.975 ( -1.602 0.000 0.000) 1.602 0.991 ( 3.136 0.000 0.000) 3.136 1.001 ( 0.280 0.000 0.000) 0.280 1.011 ( 1.831 0.000 0.000) 1.831 1.031 ( -0.398 0.000 0.000) 0.398 1.038 ( 1.708 0.000 0.000) 1.708 1.058 ( -2.515 0.000 0.000) 2.515 1.070 ( 0.209 0.000 0.000) 0.209 1.081 ( -1.344 0.000 0.000) 1.344 1.084 ( 0.261 0.000 0.000) 0.261 1.087 ( -0.066 0.000 0.000) 0.066 1.114 ( 0.157 0.000 0.000) 0.157 1.123 ( -0.126 0.000 0.000) 0.126 1.124 ( 2.371 0.000 0.000) 2.371 1.155 ( -1.338 0.000 0.000) 1.338 1.177 ( 0.820 0.000 0.000) 0.820 1.187 ( -0.153 0.000 0.000) 0.153 1.208 ( 1.017 0.000 0.000) 1.017 1.215 ( -0.088 0.000 0.000) 0.088 1.235 ( 1.363 0.000 0.000) 1.363 1.257 ( -0.152 0.000 0.000) 0.152 1.261 ( -0.650 0.000 0.000) 0.650 1.273 ( 0.871 0.000 0.000) 0.871 1.275 ( 1.373 0.000 0.000) 1.373 1.298 ( -2.243 0.000 0.000) 2.243 1.308 ( 0.413 0.000 0.000) 0.413 1.323 ( -1.079 0.000 0.000) 1.079 1.332 ( 1.607 0.000 0.000) 1.607 1.336 ( 0.173 0.000 0.000) 0.173 1.338 ( 0.199 0.000 0.000) 0.199 1.352 ( -1.014 0.000 0.000) 1.014 1.364 ( -0.816 0.000 0.000) 0.816 1.365 ( -0.467 0.000 0.000) 0.467 1.397 ( 1.333 0.000 0.000) 1.333 1.421 ( -0.725 0.000 0.000) 0.725 1.423 ( -0.146 0.000 0.000) 0.146 1.437 ( -0.975 0.000 0.000) 0.975 1.463 ( 1.364 0.000 0.000) 1.364 1.469 ( 0.574 0.000 0.000) 0.574 1.500 ( 0.227 0.000 0.000) 0.227 1.510 ( -0.816 0.000 0.000) 0.816 1.569 ( -0.992 0.000 0.000) 0.992 1.573 ( -1.581 0.000 0.000) 1.581 1.604 ( 0.150 0.000 0.000) 0.150 1.604 ( 0.466 0.000 0.000) 0.466 1.640 ( 0.605 0.000 0.000) 0.605 1.658 ( -1.450 0.000 0.000) 1.450 1.663 ( 0.184 0.000 0.000) 0.184 1.680 ( -0.500 0.000 0.000) 0.500 1.697 ( 1.108 0.000 0.000) 1.108 1.706 ( -0.206 0.000 0.000) 0.206 1.725 ( 0.319 0.000 0.000) 0.319 1.729 ( -0.302 0.000 0.000) 0.302 1.759 ( 0.057 0.000 0.000) 0.057 1.760 ( 0.027 0.000 0.000) 0.027 1.776 ( 0.134 0.000 0.000) 0.134 1.794 ( -1.464 0.000 0.000) 1.464 1.801 ( 0.001 0.000 0.000) 0.001 1.807 ( -0.772 0.000 0.000) 0.772 1.834 ( 0.469 0.000 0.000) 0.469 1.855 ( -1.595 0.000 0.000) 1.595 1.861 ( 2.171 0.000 0.000) 2.171 1.874 ( 0.539 0.000 0.000) 0.539 1.882 ( -0.372 0.000 0.000) 0.372 1.901 ( -1.839 0.000 0.000) 1.839 1.907 ( 2.405 0.000 0.000) 2.405 1.920 ( -0.449 0.000 0.000) 0.449 1.921 ( 2.067 0.000 0.000) 2.067 1.924 ( -0.095 0.000 0.000) 0.095 1.962 ( -2.508 0.000 0.000) 2.508 1.978 ( -3.519 0.000 0.000) 3.519 1.995 ( 0.027 0.000 0.000) 0.027 1.998 ( -0.303 0.000 0.000) 0.303 2.054 ( 0.347 0.000 0.000) 0.347 2.056 ( -0.171 0.000 0.000) 0.171 2.062 ( 0.635 0.000 0.000) 0.635 2.074 ( -0.647 0.000 0.000) 0.647 2.077 ( 0.033 0.000 0.000) 0.033 2.085 ( -0.988 0.000 0.000) 0.988 2.140 ( 0.346 0.000 0.000) 0.346 2.148 ( -0.570 0.000 0.000) 0.570 2.216 ( 1.034 0.000 0.000) 1.034 2.234 ( -0.714 0.000 0.000) 0.714 2.266 ( 0.934 0.000 0.000) 0.934 2.266 ( 0.757 0.000 0.000) 0.757 2.269 ( 0.427 0.000 0.000) 0.427 2.270 ( 0.456 0.000 0.000) 0.456 2.479 ( 0.029 0.000 0.000) 0.029 2.482 ( -0.339 0.000 0.000) 0.339 2.509 ( 0.173 0.000 0.000) 0.173 2.513 ( -0.077 0.000 0.000) 0.077 2.622 ( 2.013 0.000 0.000) 2.013 2.623 ( 0.978 0.000 0.000) 0.978 2.645 ( 2.694 0.000 0.000) 2.694 2.648 ( 0.974 0.000 0.000) 0.974 2.660 ( 1.905 0.000 0.000) 1.905 2.660 ( 2.499 0.000 0.000) 2.499 2.682 ( -0.360 0.000 0.000) 0.360 2.718 ( -3.729 0.000 0.000) 3.729 2.817 ( 2.288 0.000 0.000) 2.288 2.826 ( 4.864 0.000 0.000) 4.864 2.878 ( 3.337 0.000 0.000) 3.337 2.886 ( -3.773 0.000 0.000) 3.773 2.900 ( 2.263 0.000 0.000) 2.263 2.905 ( 0.632 0.000 0.000) 0.632 2.948 ( -5.957 0.000 0.000) 5.957 2.966 ( -4.808 0.000 0.000) 4.808 2.968 ( 2.101 0.000 0.000) 2.101 2.993 ( -0.530 0.000 0.000) 0.530 3.011 ( -2.487 0.000 0.000) 2.487 3.035 ( -3.830 0.000 0.000) 3.830 3.058 ( 0.206 0.000 0.000) 0.206 3.063 ( -0.241 0.000 0.000) 0.241 3.116 ( 0.625 0.000 0.000) 0.625 3.120 ( 0.103 0.000 0.000) 0.103 3.150 ( 0.280 0.000 0.000) 0.280 3.167 ( -1.744 0.000 0.000) 1.744 3.167 ( 0.562 0.000 0.000) 0.562 3.177 ( -0.336 0.000 0.000) 0.336 3.186 ( 0.259 0.000 0.000) 0.259 3.194 ( -0.449 0.000 0.000) 0.449 3.208 ( 0.043 0.000 0.000) 0.043 3.209 ( 0.058 0.000 0.000) 0.058 3.215 ( -0.184 0.000 0.000) 0.184 3.216 ( -0.317 0.000 0.000) 0.317 3.242 ( 0.266 0.000 0.000) 0.266 3.242 ( 0.271 0.000 0.000) 0.271 3.244 ( -0.458 0.000 0.000) 0.458 3.246 ( -0.513 0.000 0.000) 0.513 3.265 ( -0.105 0.000 0.000) 0.105 3.266 ( 0.018 0.000 0.000) 0.018 3.427 ( 0.545 0.000 0.000) 0.545 3.444 ( -1.109 0.000 0.000) 1.109 3.444 ( 0.074 0.000 0.000) 0.074 3.449 ( -0.386 0.000 0.000) 0.386 3.483 ( 0.019 0.000 0.000) 0.019 3.489 ( -0.507 0.000 0.000) 0.507 3.491 ( -0.020 0.000 0.000) 0.020 3.493 ( -0.183 0.000 0.000) 0.183 5.098 ( 0.454 0.000 0.000) 0.454 5.106 ( 0.015 0.000 0.000) 0.015 5.110 ( -0.719 0.000 0.000) 0.719 5.111 ( -0.500 0.000 0.000) 0.500 5.150 ( 0.708 0.000 0.000) 0.708 5.155 ( 0.080 0.000 0.000) 0.080 5.156 ( -0.099 0.000 0.000) 0.099 5.166 ( -0.934 0.000 0.000) 0.934 5.625 ( 0.949 0.000 0.000) 0.949 5.639 ( 0.664 0.000 0.000) 0.664 5.645 ( -1.093 0.000 0.000) 1.093 5.653 ( -0.804 0.000 0.000) 0.804 5.668 ( 1.220 0.000 0.000) 1.220 5.677 ( 0.935 0.000 0.000) 0.935 5.691 ( -1.171 0.000 0.000) 1.171 5.695 ( -0.910 0.000 0.000) 0.910 7.376 ( 0.413 0.000 0.000) 0.413 7.379 ( 0.127 0.000 0.000) 0.127 7.379 ( 0.795 0.000 0.000) 0.795 7.386 ( 0.137 0.000 0.000) 0.137 7.398 ( 0.196 0.000 0.000) 0.196 7.401 ( -0.119 0.000 0.000) 0.119 7.402 ( 0.580 0.000 0.000) 0.580 7.418 ( -1.185 0.000 0.000) 1.185 7.778 ( 0.389 0.000 0.000) 0.389 7.783 ( -0.107 0.000 0.000) 0.107 7.791 ( 0.316 0.000 0.000) 0.316 7.797 ( -0.287 0.000 0.000) 0.287 7.797 ( -0.006 0.000 0.000) 0.006 7.798 ( -0.114 0.000 0.000) 0.114 7.814 ( 0.477 0.000 0.000) 0.477 7.822 ( -0.429 0.000 0.000) 0.429 ======================= Grid point 7 (5/16) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.217 ( 0.000 10.475 0.000) 10.475 0.246 ( 0.000 11.540 0.000) 11.540 0.356 ( 0.000 14.121 0.000) 14.121 0.420 ( 0.000 -6.404 0.000) 6.404 0.436 ( 0.000 -5.693 0.000) 5.693 0.514 ( 0.000 0.821 0.000) 0.821 0.551 ( 0.000 -0.933 0.000) 0.933 0.551 ( 0.000 -2.190 0.000) 2.190 0.561 ( 0.000 -0.806 0.000) 0.806 0.564 ( 0.000 0.082 0.000) 0.082 0.587 ( 0.000 -3.594 0.000) 3.594 0.602 ( 0.000 -3.121 0.000) 3.121 0.628 ( 0.000 -1.387 0.000) 1.387 0.632 ( 0.000 2.775 0.000) 2.775 0.648 ( 0.000 0.090 0.000) 0.090 0.658 ( 0.000 -2.606 0.000) 2.606 0.662 ( 0.000 -0.719 0.000) 0.719 0.696 ( 0.000 0.522 0.000) 0.522 0.701 ( 0.000 -3.560 0.000) 3.560 0.713 ( 0.000 -1.571 0.000) 1.571 0.746 ( 0.000 0.738 0.000) 0.738 0.750 ( 0.000 0.440 0.000) 0.440 0.761 ( 0.000 -0.230 0.000) 0.230 0.762 ( 0.000 1.703 0.000) 1.703 0.767 ( 0.000 -0.483 0.000) 0.483 0.780 ( 0.000 1.348 0.000) 1.348 0.797 ( 0.000 1.338 0.000) 1.338 0.802 ( 0.000 0.357 0.000) 0.357 0.813 ( 0.000 -0.511 0.000) 0.511 0.814 ( 0.000 0.651 0.000) 0.651 0.822 ( 0.000 0.967 0.000) 0.967 0.834 ( 0.000 0.730 0.000) 0.730 0.834 ( 0.000 0.795 0.000) 0.795 0.847 ( 0.000 3.259 0.000) 3.259 0.856 ( 0.000 0.701 0.000) 0.701 0.860 ( 0.000 0.808 0.000) 0.808 0.862 ( 0.000 -1.043 0.000) 1.043 0.864 ( 0.000 -7.336 0.000) 7.336 0.894 ( 0.000 -0.654 0.000) 0.654 0.903 ( 0.000 -1.322 0.000) 1.322 0.912 ( 0.000 -3.110 0.000) 3.110 0.929 ( 0.000 -2.173 0.000) 2.173 0.931 ( 0.000 0.468 0.000) 0.468 0.942 ( 0.000 -0.243 0.000) 0.243 0.949 ( 0.000 1.080 0.000) 1.080 0.952 ( 0.000 1.830 0.000) 1.830 0.953 ( 0.000 1.099 0.000) 1.099 0.982 ( 0.000 -0.255 0.000) 0.255 1.009 ( 0.000 -0.306 0.000) 0.306 1.013 ( 0.000 0.718 0.000) 0.718 1.013 ( 0.000 0.961 0.000) 0.961 1.046 ( 0.000 -1.574 0.000) 1.574 1.061 ( 0.000 -1.109 0.000) 1.109 1.063 ( 0.000 2.888 0.000) 2.888 1.077 ( 0.000 -1.826 0.000) 1.826 1.088 ( 0.000 1.028 0.000) 1.028 1.089 ( 0.000 2.555 0.000) 2.555 1.114 ( 0.000 -1.801 0.000) 1.801 1.114 ( 0.000 0.872 0.000) 0.872 1.129 ( 0.000 0.305 0.000) 0.305 1.168 ( 0.000 -0.731 0.000) 0.731 1.175 ( 0.000 -0.978 0.000) 0.978 1.197 ( 0.000 -0.387 0.000) 0.387 1.198 ( 0.000 1.852 0.000) 1.852 1.225 ( 0.000 0.463 0.000) 0.463 1.228 ( 0.000 -0.095 0.000) 0.095 1.230 ( 0.000 1.465 0.000) 1.465 1.241 ( 0.000 -1.714 0.000) 1.714 1.250 ( 0.000 1.199 0.000) 1.199 1.260 ( 0.000 -2.247 0.000) 2.247 1.278 ( 0.000 -0.402 0.000) 0.402 1.310 ( 0.000 -1.522 0.000) 1.522 1.316 ( 0.000 1.828 0.000) 1.828 1.346 ( 0.000 -0.211 0.000) 0.211 1.351 ( 0.000 -1.664 0.000) 1.664 1.364 ( 0.000 -1.613 0.000) 1.613 1.366 ( 0.000 1.771 0.000) 1.771 1.389 ( 0.000 0.492 0.000) 0.492 1.400 ( 0.000 2.391 0.000) 2.391 1.429 ( 0.000 -0.129 0.000) 0.129 1.441 ( 0.000 -0.985 0.000) 0.985 1.446 ( 0.000 2.525 0.000) 2.525 1.449 ( 0.000 -2.113 0.000) 2.113 1.480 ( 0.000 -0.604 0.000) 0.604 1.586 ( 0.000 1.405 0.000) 1.405 1.613 ( 0.000 -0.502 0.000) 0.502 1.614 ( 0.000 0.266 0.000) 0.266 1.620 ( 0.000 -0.318 0.000) 0.318 1.638 ( 0.000 1.814 0.000) 1.814 1.673 ( 0.000 1.171 0.000) 1.171 1.686 ( 0.000 -2.034 0.000) 2.034 1.701 ( 0.000 0.997 0.000) 0.997 1.711 ( 0.000 -1.744 0.000) 1.744 1.717 ( 0.000 0.929 0.000) 0.929 1.726 ( 0.000 0.597 0.000) 0.597 1.726 ( 0.000 -0.358 0.000) 0.358 1.727 ( 0.000 -0.893 0.000) 0.893 1.742 ( 0.000 0.640 0.000) 0.640 1.748 ( 0.000 -0.879 0.000) 0.879 1.752 ( 0.000 -0.014 0.000) 0.014 1.774 ( 0.000 0.651 0.000) 0.651 1.781 ( 0.000 -0.215 0.000) 0.215 1.783 ( 0.000 -0.132 0.000) 0.132 1.792 ( 0.000 -0.899 0.000) 0.899 1.833 ( 0.000 1.536 0.000) 1.536 1.846 ( 0.000 0.317 0.000) 0.317 1.849 ( 0.000 1.625 0.000) 1.625 1.863 ( 0.000 0.053 0.000) 0.053 1.868 ( 0.000 0.988 0.000) 0.988 1.909 ( 0.000 -2.753 0.000) 2.753 1.951 ( 0.000 0.488 0.000) 0.488 1.966 ( 0.000 -0.354 0.000) 0.354 1.966 ( 0.000 1.804 0.000) 1.804 1.983 ( 0.000 0.384 0.000) 0.384 1.992 ( 0.000 -0.944 0.000) 0.944 1.996 ( 0.000 -0.652 0.000) 0.652 2.006 ( 0.000 0.194 0.000) 0.194 2.040 ( 0.000 -2.504 0.000) 2.504 2.074 ( 0.000 0.570 0.000) 0.570 2.094 ( 0.000 1.647 0.000) 1.647 2.095 ( 0.000 -1.599 0.000) 1.599 2.122 ( 0.000 -1.469 0.000) 1.469 2.136 ( 0.000 2.141 0.000) 2.141 2.146 ( 0.000 1.133 0.000) 1.133 2.157 ( 0.000 0.968 0.000) 0.968 2.167 ( 0.000 -0.390 0.000) 0.390 2.177 ( 0.000 -1.204 0.000) 1.204 2.183 ( 0.000 -1.736 0.000) 1.736 2.192 ( 0.000 2.234 0.000) 2.234 2.215 ( 0.000 1.302 0.000) 1.302 2.228 ( 0.000 -1.241 0.000) 1.241 2.248 ( 0.000 -1.709 0.000) 1.709 2.330 ( 0.000 0.800 0.000) 0.800 2.346 ( 0.000 -0.623 0.000) 0.623 2.375 ( 0.000 0.322 0.000) 0.322 2.376 ( 0.000 0.151 0.000) 0.151 2.497 ( 0.000 1.327 0.000) 1.327 2.499 ( 0.000 0.232 0.000) 0.232 2.516 ( 0.000 -1.330 0.000) 1.330 2.517 ( 0.000 -0.600 0.000) 0.600 2.634 ( 0.000 -0.015 0.000) 0.015 2.641 ( 0.000 -0.701 0.000) 0.701 2.682 ( 0.000 0.532 0.000) 0.532 2.682 ( 0.000 0.378 0.000) 0.378 2.852 ( 0.000 1.528 0.000) 1.528 2.865 ( 0.000 0.033 0.000) 0.033 2.880 ( 0.000 2.761 0.000) 2.761 2.925 ( 0.000 2.817 0.000) 2.817 2.940 ( 0.000 -2.765 0.000) 2.765 2.999 ( 0.000 0.369 0.000) 0.369 3.009 ( 0.000 -4.574 0.000) 4.574 3.014 ( 0.000 -1.294 0.000) 1.294 3.016 ( 0.000 0.889 0.000) 0.889 3.030 ( 0.000 -0.227 0.000) 0.227 3.067 ( 0.000 1.246 0.000) 1.246 3.092 ( 0.000 -0.991 0.000) 0.991 3.097 ( 0.000 1.493 0.000) 1.493 3.119 ( 0.000 -0.237 0.000) 0.237 3.152 ( 0.000 0.608 0.000) 0.608 3.154 ( 0.000 0.140 0.000) 0.140 3.170 ( 0.000 -0.526 0.000) 0.526 3.172 ( 0.000 -1.084 0.000) 1.084 3.188 ( 0.000 0.793 0.000) 0.793 3.192 ( 0.000 -0.155 0.000) 0.155 3.211 ( 0.000 0.640 0.000) 0.640 3.211 ( 0.000 0.665 0.000) 0.665 3.212 ( 0.000 0.878 0.000) 0.878 3.226 ( 0.000 -0.441 0.000) 0.441 3.232 ( 0.000 1.603 0.000) 1.603 3.233 ( 0.000 -0.368 0.000) 0.368 3.236 ( 0.000 -0.436 0.000) 0.436 3.284 ( 0.000 -2.434 0.000) 2.434 3.300 ( 0.000 -0.276 0.000) 0.276 3.309 ( 0.000 -0.887 0.000) 0.887 3.338 ( 0.000 1.585 0.000) 1.585 3.369 ( 0.000 -1.233 0.000) 1.233 3.447 ( 0.000 0.469 0.000) 0.469 3.459 ( 0.000 -0.614 0.000) 0.614 3.460 ( 0.000 0.680 0.000) 0.680 3.475 ( 0.000 -0.742 0.000) 0.742 3.513 ( 0.000 0.140 0.000) 0.140 3.514 ( 0.000 0.049 0.000) 0.049 3.515 ( 0.000 0.917 0.000) 0.917 3.527 ( 0.000 -0.238 0.000) 0.238 5.106 ( 0.000 0.411 0.000) 0.411 5.110 ( 0.000 0.340 0.000) 0.340 5.117 ( 0.000 -0.761 0.000) 0.761 5.121 ( 0.000 -0.695 0.000) 0.695 5.155 ( 0.000 0.930 0.000) 0.930 5.162 ( 0.000 1.213 0.000) 1.213 5.171 ( 0.000 -0.580 0.000) 0.580 5.184 ( 0.000 -0.863 0.000) 0.863 5.606 ( 0.000 0.358 0.000) 0.358 5.616 ( 0.000 -0.518 0.000) 0.518 5.628 ( 0.000 0.408 0.000) 0.408 5.637 ( 0.000 -0.379 0.000) 0.379 5.698 ( 0.000 0.659 0.000) 0.659 5.698 ( 0.000 0.897 0.000) 0.897 5.712 ( 0.000 -0.625 0.000) 0.625 5.715 ( 0.000 -0.676 0.000) 0.676 7.342 ( 0.000 0.199 0.000) 0.199 7.347 ( 0.000 -0.289 0.000) 0.289 7.357 ( 0.000 0.132 0.000) 0.132 7.361 ( 0.000 -0.163 0.000) 0.163 7.384 ( 0.000 0.199 0.000) 0.199 7.387 ( 0.000 -0.093 0.000) 0.093 7.406 ( 0.000 0.311 0.000) 0.311 7.413 ( 0.000 -0.285 0.000) 0.285 7.767 ( 0.000 0.624 0.000) 0.624 7.775 ( 0.000 0.072 0.000) 0.072 7.777 ( 0.000 -0.108 0.000) 0.108 7.784 ( 0.000 -1.048 0.000) 1.048 7.799 ( 0.000 0.089 0.000) 0.089 7.800 ( 0.000 -0.051 0.000) 0.051 7.837 ( 0.000 1.390 0.000) 1.390 7.863 ( 0.000 -1.044 0.000) 1.044 ======================= Grid point 8 (6/16) ======================= q-point: ( 0.14 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.206 ( 3.244 5.990 0.000) 6.812 0.288 ( 3.842 8.869 0.000) 9.665 0.370 ( -1.674 -7.967 0.000) 8.141 0.449 ( 1.227 -5.254 0.000) 5.395 0.515 ( 9.412 8.115 0.000) 12.428 0.516 ( -0.199 0.586 0.000) 0.619 0.546 ( -1.816 -0.191 0.000) 1.826 0.559 ( 0.823 -1.302 0.000) 1.540 0.562 ( 0.880 -0.168 0.000) 0.896 0.568 ( 1.726 -2.052 0.000) 2.681 0.591 ( 1.652 1.367 0.000) 2.144 0.598 ( -1.378 0.804 0.000) 1.595 0.632 ( -2.079 -1.969 0.000) 2.864 0.633 ( -0.525 -1.043 0.000) 1.168 0.637 ( 1.085 -1.425 0.000) 1.792 0.660 ( 1.400 -1.585 0.000) 2.115 0.700 ( 0.609 0.013 0.000) 0.609 0.706 ( 1.168 0.956 0.000) 1.509 0.710 ( 0.592 -1.115 0.000) 1.262 0.723 ( 0.472 0.037 0.000) 0.474 0.733 ( 0.408 -0.292 0.000) 0.502 0.736 ( 0.654 -0.766 0.000) 1.008 0.747 ( -1.463 0.386 0.000) 1.513 0.748 ( -0.804 1.894 0.000) 2.058 0.762 ( -0.237 -0.792 0.000) 0.826 0.778 ( -0.118 1.457 0.000) 1.462 0.793 ( -0.271 1.877 0.000) 1.897 0.798 ( -2.238 1.721 0.000) 2.823 0.809 ( -1.018 -0.567 0.000) 1.165 0.813 ( -1.541 0.749 0.000) 1.713 0.817 ( -0.352 0.412 0.000) 0.542 0.823 ( -0.359 2.692 0.000) 2.716 0.830 ( 0.784 0.016 0.000) 0.784 0.849 ( -0.422 0.861 0.000) 0.959 0.856 ( -0.469 -1.657 0.000) 1.722 0.866 ( 1.748 -2.023 0.000) 2.674 0.871 ( 0.320 -0.108 0.000) 0.338 0.888 ( -0.155 -1.870 0.000) 1.876 0.890 ( -0.130 -0.326 0.000) 0.351 0.899 ( -1.143 -0.898 0.000) 1.454 0.901 ( -0.463 -0.603 0.000) 0.760 0.918 ( -0.409 0.066 0.000) 0.415 0.923 ( 2.792 -5.671 0.000) 6.321 0.932 ( -0.492 -0.719 0.000) 0.871 0.951 ( 0.967 1.035 0.000) 1.417 0.961 ( 0.943 1.863 0.000) 2.088 0.969 ( 1.348 0.657 0.000) 1.500 0.991 ( 0.725 0.195 0.000) 0.751 1.008 ( 0.214 -0.950 0.000) 0.974 1.009 ( -0.239 0.938 0.000) 0.968 1.035 ( -1.205 -1.241 0.000) 1.730 1.038 ( 0.111 -2.622 0.000) 2.624 1.061 ( 0.735 1.028 0.000) 1.264 1.082 ( 1.776 2.301 0.000) 2.907 1.083 ( 0.043 -0.893 0.000) 0.894 1.106 ( 0.414 1.467 0.000) 1.524 1.120 ( 2.644 1.676 0.000) 3.131 1.133 ( -0.453 0.162 0.000) 0.481 1.134 ( 2.375 -0.475 0.000) 2.422 1.137 ( -2.014 0.196 0.000) 2.024 1.158 ( 2.157 -0.665 0.000) 2.257 1.166 ( 1.583 -0.659 0.000) 1.715 1.172 ( -1.311 1.434 0.000) 1.943 1.203 ( -1.174 0.014 0.000) 1.174 1.206 ( -1.669 2.910 0.000) 3.355 1.215 ( 0.025 -1.043 0.000) 1.044 1.232 ( -0.044 -1.670 0.000) 1.670 1.249 ( -1.010 0.509 0.000) 1.131 1.257 ( 2.444 -0.192 0.000) 2.452 1.273 ( -2.990 -0.459 0.000) 3.025 1.277 ( -0.384 -1.321 0.000) 1.375 1.285 ( 2.182 -1.381 0.000) 2.582 1.337 ( 1.223 0.142 0.000) 1.231 1.339 ( -0.829 -0.441 0.000) 0.939 1.349 ( 0.122 -0.984 0.000) 0.991 1.350 ( -0.777 -1.024 0.000) 1.285 1.378 ( 1.471 1.557 0.000) 2.143 1.401 ( -0.452 1.416 0.000) 1.486 1.402 ( 0.898 -0.202 0.000) 0.921 1.431 ( -1.464 0.935 0.000) 1.737 1.432 ( 0.442 0.107 0.000) 0.455 1.446 ( -0.034 -0.654 0.000) 0.655 1.447 ( 0.182 -0.662 0.000) 0.686 1.468 ( -1.098 -0.572 0.000) 1.238 1.561 ( -3.391 3.323 0.000) 4.747 1.570 ( -1.140 2.293 0.000) 2.561 1.611 ( -0.884 -0.290 0.000) 0.930 1.611 ( -0.606 -1.152 0.000) 1.302 1.619 ( -2.650 -1.301 0.000) 2.953 1.649 ( -0.842 -1.645 0.000) 1.848 1.665 ( -0.799 1.326 0.000) 1.548 1.685 ( -0.845 2.265 0.000) 2.417 1.690 ( -2.279 -0.551 0.000) 2.344 1.711 ( -0.908 1.036 0.000) 1.378 1.714 ( -0.820 0.352 0.000) 0.892 1.725 ( -0.028 -0.332 0.000) 0.333 1.728 ( -1.201 -1.646 0.000) 2.038 1.737 ( 0.004 -1.190 0.000) 1.190 1.738 ( -0.234 0.588 0.000) 0.633 1.757 ( -0.243 -1.141 0.000) 1.167 1.786 ( 0.288 -0.379 0.000) 0.476 1.788 ( 1.252 1.072 0.000) 1.648 1.802 ( 2.207 0.010 0.000) 2.207 1.807 ( 0.775 -1.859 0.000) 2.014 1.838 ( 0.421 1.803 0.000) 1.851 1.858 ( 0.582 1.216 0.000) 1.348 1.859 ( 0.975 0.018 0.000) 0.975 1.868 ( 0.328 0.312 0.000) 0.453 1.875 ( 0.076 0.945 0.000) 0.948 1.903 ( -0.910 -1.503 0.000) 1.757 1.940 ( -0.756 0.938 0.000) 1.205 1.951 ( -3.866 3.237 0.000) 5.043 1.959 ( -1.190 1.345 0.000) 1.796 1.962 ( -0.435 -0.573 0.000) 0.719 1.995 ( 0.439 0.077 0.000) 0.446 1.998 ( 0.238 -0.358 0.000) 0.430 2.001 ( 1.037 -0.309 0.000) 1.082 2.012 ( 0.196 -1.084 0.000) 1.102 2.056 ( -1.568 0.354 0.000) 1.608 2.056 ( -1.922 0.315 0.000) 1.948 2.074 ( -1.193 -1.757 0.000) 2.124 2.077 ( -1.764 -1.821 0.000) 2.535 2.142 ( -0.909 0.935 0.000) 1.304 2.150 ( -1.009 0.527 0.000) 1.139 2.166 ( -0.480 1.258 0.000) 1.347 2.176 ( 1.217 0.772 0.000) 1.442 2.179 ( 0.575 -0.285 0.000) 0.642 2.189 ( 1.693 -0.504 0.000) 1.766 2.213 ( 1.625 -0.154 0.000) 1.633 2.227 ( 0.254 -0.846 0.000) 0.884 2.239 ( 0.800 1.160 0.000) 1.409 2.266 ( -0.508 -1.067 0.000) 1.182 2.397 ( 5.486 0.582 0.000) 5.517 2.410 ( 5.360 -0.559 0.000) 5.389 2.438 ( 6.331 1.730 0.000) 6.563 2.495 ( 2.319 -0.716 0.000) 2.427 2.498 ( -0.129 0.162 0.000) 0.207 2.506 ( 4.090 -2.014 0.000) 4.559 2.511 ( -0.417 -1.046 0.000) 1.126 2.536 ( 4.602 -2.985 0.000) 5.485 2.626 ( -0.677 0.251 0.000) 0.722 2.635 ( -0.509 -0.559 0.000) 0.756 2.664 ( -1.173 0.978 0.000) 1.527 2.680 ( -0.435 -0.543 0.000) 0.696 2.835 ( -1.675 1.423 0.000) 2.198 2.852 ( -1.306 -0.150 0.000) 1.315 2.892 ( 0.938 2.433 0.000) 2.608 2.926 ( -0.189 2.120 0.000) 2.128 2.943 ( 0.081 -2.170 0.000) 2.172 2.974 ( -2.918 -0.160 0.000) 2.923 2.986 ( -2.407 1.610 0.000) 2.896 3.010 ( -0.688 -2.821 0.000) 2.904 3.016 ( 0.139 0.648 0.000) 0.662 3.027 ( -0.209 -0.196 0.000) 0.286 3.069 ( -0.014 1.149 0.000) 1.149 3.079 ( -0.641 1.191 0.000) 1.353 3.095 ( 0.096 -1.186 0.000) 1.190 3.105 ( -1.241 -0.802 0.000) 1.477 3.143 ( -1.084 0.405 0.000) 1.157 3.152 ( -1.550 -0.116 0.000) 1.554 3.152 ( 0.012 0.359 0.000) 0.359 3.173 ( -0.078 -1.137 0.000) 1.140 3.187 ( -0.419 0.487 0.000) 0.643 3.197 ( 0.465 -0.060 0.000) 0.469 3.202 ( -0.440 0.657 0.000) 0.790 3.208 ( -0.186 0.923 0.000) 0.941 3.211 ( -0.468 -0.072 0.000) 0.473 3.221 ( -0.648 -0.644 0.000) 0.914 3.231 ( -0.134 1.037 0.000) 1.045 3.234 ( -0.066 0.045 0.000) 0.080 3.235 ( -0.157 0.014 0.000) 0.157 3.268 ( -1.757 -1.806 0.000) 2.520 3.280 ( -1.560 0.223 0.000) 1.576 3.284 ( -3.751 2.941 0.000) 4.766 3.298 ( -1.089 -1.233 0.000) 1.645 3.308 ( -2.978 0.088 0.000) 2.979 3.435 ( -0.442 0.783 0.000) 0.899 3.453 ( -0.460 -0.905 0.000) 1.015 3.458 ( -0.245 0.642 0.000) 0.687 3.472 ( -0.359 -0.694 0.000) 0.781 3.507 ( -0.673 0.194 0.000) 0.701 3.508 ( -0.472 0.063 0.000) 0.476 3.509 ( -0.631 0.708 0.000) 0.948 3.518 ( -0.871 -0.191 0.000) 0.892 5.103 ( -0.213 0.522 0.000) 0.564 5.110 ( 0.014 0.277 0.000) 0.277 5.117 ( -0.095 -0.822 0.000) 0.828 5.120 ( -0.121 -0.682 0.000) 0.692 5.152 ( -0.238 0.812 0.000) 0.846 5.162 ( 0.051 1.167 0.000) 1.168 5.166 ( -0.439 -0.499 0.000) 0.665 5.183 ( -0.131 -0.777 0.000) 0.788 5.609 ( 0.243 0.446 0.000) 0.508 5.620 ( 0.458 -0.677 0.000) 0.818 5.629 ( 0.094 0.428 0.000) 0.438 5.639 ( 0.244 -0.543 0.000) 0.595 5.693 ( -0.415 0.980 0.000) 1.064 5.694 ( -0.412 0.983 0.000) 1.066 5.711 ( -0.208 -0.702 0.000) 0.732 5.712 ( -0.330 -0.705 0.000) 0.779 7.348 ( 0.598 0.179 0.000) 0.624 7.352 ( 0.513 -0.228 0.000) 0.561 7.364 ( 0.601 0.115 0.000) 0.612 7.366 ( 0.434 -0.033 0.000) 0.435 7.387 ( 0.325 0.213 0.000) 0.389 7.391 ( 0.383 -0.156 0.000) 0.414 7.403 ( 0.042 0.893 0.000) 0.894 7.430 ( 0.501 -1.916 0.000) 1.980 7.769 ( 0.238 0.573 0.000) 0.621 7.777 ( 0.284 0.043 0.000) 0.287 7.779 ( 0.200 -0.060 0.000) 0.208 7.785 ( 0.075 -0.953 0.000) 0.956 7.800 ( 0.119 0.019 0.000) 0.120 7.800 ( -0.018 -0.000 0.000) 0.018 7.831 ( -0.625 1.074 0.000) 1.243 7.844 ( -1.159 -0.059 0.000) 1.161 ======================= Grid point 9 (7/16) ======================= q-point: ( 0.29 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( 6.936 -1.655 0.000) 7.130 0.366 ( 4.047 4.752 0.000) 6.242 0.374 ( 2.338 -6.365 0.000) 6.780 0.472 ( 1.005 -4.645 0.000) 4.752 0.517 ( 1.183 0.419 0.000) 1.255 0.544 ( 0.949 -1.404 0.000) 1.695 0.557 ( -1.627 -0.275 0.000) 1.650 0.566 ( -0.946 -1.103 0.000) 1.453 0.580 ( -0.058 1.666 0.000) 1.667 0.582 ( 1.095 0.262 0.000) 1.126 0.599 ( 0.388 0.114 0.000) 0.404 0.608 ( 1.656 -1.796 0.000) 2.443 0.633 ( 1.028 0.345 0.000) 1.085 0.662 ( 0.182 -1.859 0.000) 1.868 0.667 ( -2.341 0.285 0.000) 2.359 0.670 ( -0.605 -0.050 0.000) 0.607 0.678 ( -2.023 0.050 0.000) 2.024 0.696 ( -0.927 -1.610 0.000) 1.857 0.701 ( 0.069 2.006 0.000) 2.007 0.723 ( -0.653 -0.696 0.000) 0.954 0.732 ( -0.526 1.129 0.000) 1.245 0.734 ( 2.355 2.878 0.000) 3.719 0.741 ( -0.977 0.653 0.000) 1.175 0.754 ( -0.457 -0.877 0.000) 0.989 0.769 ( 1.229 1.143 0.000) 1.679 0.776 ( 2.236 1.954 0.000) 2.970 0.778 ( -1.200 0.210 0.000) 1.218 0.784 ( -0.874 2.112 0.000) 2.285 0.799 ( 0.169 -0.317 0.000) 0.360 0.806 ( 0.926 -0.427 0.000) 1.020 0.811 ( 0.690 1.537 0.000) 1.685 0.834 ( -1.426 -1.051 0.000) 1.771 0.841 ( -0.641 0.261 0.000) 0.692 0.841 ( 0.972 -0.323 0.000) 1.024 0.851 ( 2.517 4.039 0.000) 4.759 0.866 ( -0.810 -1.376 0.000) 1.596 0.870 ( -0.190 1.583 0.000) 1.594 0.880 ( -0.211 -2.477 0.000) 2.486 0.883 ( -0.405 1.077 0.000) 1.151 0.893 ( -0.598 0.230 0.000) 0.641 0.914 ( 1.642 -0.891 0.000) 1.869 0.922 ( 0.812 0.518 0.000) 0.963 0.940 ( 0.554 -0.542 0.000) 0.775 0.945 ( -0.204 0.671 0.000) 0.702 0.972 ( 0.174 -0.260 0.000) 0.313 0.975 ( 0.251 0.742 0.000) 0.783 0.996 ( -0.768 -0.523 0.000) 0.929 1.002 ( -1.711 -1.780 0.000) 2.469 1.010 ( 0.723 1.306 0.000) 1.493 1.014 ( 1.439 -1.778 0.000) 2.287 1.021 ( 0.474 0.916 0.000) 1.031 1.049 ( 2.639 -2.066 0.000) 3.351 1.062 ( 0.039 -0.606 0.000) 0.608 1.071 ( -0.500 -2.866 0.000) 2.909 1.108 ( 0.325 1.731 0.000) 1.762 1.113 ( -0.204 1.913 0.000) 1.924 1.114 ( 0.208 1.452 0.000) 1.466 1.130 ( 0.595 -0.390 0.000) 0.711 1.133 ( -0.434 0.972 0.000) 1.065 1.155 ( 0.008 -0.685 0.000) 0.685 1.159 ( -2.471 1.500 0.000) 2.891 1.181 ( 1.314 0.656 0.000) 1.468 1.188 ( -0.806 -0.476 0.000) 0.937 1.195 ( 0.683 -0.242 0.000) 0.725 1.217 ( 1.000 0.578 0.000) 1.156 1.221 ( 0.732 -0.956 0.000) 1.205 1.222 ( 0.026 -2.233 0.000) 2.233 1.232 ( 0.608 -2.337 0.000) 2.415 1.241 ( 0.504 -0.246 0.000) 0.561 1.267 ( -0.507 -2.101 0.000) 2.162 1.306 ( 1.542 0.403 0.000) 1.594 1.324 ( 0.474 -0.872 0.000) 0.993 1.329 ( 0.490 -0.188 0.000) 0.525 1.338 ( 0.464 -0.615 0.000) 0.771 1.352 ( 0.541 1.097 0.000) 1.223 1.358 ( 0.649 0.258 0.000) 0.698 1.381 ( -1.097 1.389 0.000) 1.770 1.405 ( 0.498 0.904 0.000) 1.032 1.412 ( -0.222 -1.257 0.000) 1.276 1.415 ( 0.641 -0.276 0.000) 0.697 1.432 ( -1.088 1.050 0.000) 1.512 1.445 ( 0.849 0.087 0.000) 0.853 1.448 ( -0.572 -0.201 0.000) 0.606 1.455 ( 0.226 0.009 0.000) 0.226 1.519 ( -1.089 1.923 0.000) 2.210 1.548 ( -1.322 1.971 0.000) 2.373 1.566 ( -2.152 -2.888 0.000) 3.601 1.588 ( -1.774 -1.618 0.000) 2.401 1.606 ( 0.060 1.239 0.000) 1.241 1.634 ( -0.889 -1.361 0.000) 1.626 1.638 ( -1.819 1.565 0.000) 2.399 1.658 ( -0.716 0.580 0.000) 0.921 1.679 ( -0.134 0.926 0.000) 0.936 1.691 ( -0.647 0.972 0.000) 1.168 1.699 ( -0.905 -1.031 0.000) 1.372 1.701 ( -0.926 -0.790 0.000) 1.217 1.726 ( 0.406 -0.182 0.000) 0.445 1.741 ( 0.279 0.064 0.000) 0.286 1.748 ( 0.785 -1.470 0.000) 1.666 1.751 ( -0.363 -0.552 0.000) 0.661 1.791 ( 0.222 0.201 0.000) 0.299 1.811 ( 0.675 2.046 0.000) 2.155 1.816 ( 0.158 -0.789 0.000) 0.805 1.828 ( 0.198 0.498 0.000) 0.536 1.841 ( -0.140 1.166 0.000) 1.174 1.858 ( -0.978 1.846 0.000) 2.089 1.868 ( -0.148 -0.816 0.000) 0.830 1.868 ( -0.136 0.522 0.000) 0.540 1.876 ( 1.025 -0.307 0.000) 1.070 1.882 ( -1.025 -0.379 0.000) 1.093 1.908 ( -1.142 1.219 0.000) 1.670 1.928 ( -0.651 0.912 0.000) 1.121 1.935 ( -0.747 -0.433 0.000) 0.864 1.948 ( -1.041 -0.421 0.000) 1.123 1.994 ( -0.659 0.424 0.000) 0.783 1.997 ( -0.171 -0.041 0.000) 0.176 2.011 ( -0.555 -0.744 0.000) 0.929 2.012 ( 0.022 -1.753 0.000) 1.753 2.026 ( -1.560 0.477 0.000) 1.631 2.040 ( -1.652 -1.446 0.000) 2.196 2.053 ( 0.815 0.355 0.000) 0.889 2.069 ( 0.438 -1.071 0.000) 1.157 2.111 ( -1.905 0.650 0.000) 2.013 2.118 ( -2.018 -0.034 0.000) 2.018 2.161 ( -0.051 1.839 0.000) 1.839 2.185 ( -0.286 1.703 0.000) 1.727 2.190 ( 0.529 -0.887 0.000) 1.033 2.217 ( 0.801 -1.313 0.000) 1.538 2.244 ( 1.669 0.201 0.000) 1.681 2.249 ( 1.639 -0.234 0.000) 1.656 2.253 ( 0.932 0.461 0.000) 1.040 2.260 ( 0.320 -0.018 0.000) 0.320 2.485 ( 0.525 0.551 0.000) 0.761 2.493 ( -0.378 0.257 0.000) 0.457 2.494 ( 2.133 -0.254 0.000) 2.148 2.503 ( -0.347 -0.674 0.000) 0.759 2.536 ( 6.520 0.714 0.000) 6.559 2.556 ( 5.751 -0.739 0.000) 5.799 2.587 ( 6.306 2.643 0.000) 6.837 2.618 ( 0.026 0.543 0.000) 0.544 2.629 ( 0.082 -0.479 0.000) 0.486 2.651 ( 0.036 0.887 0.000) 0.888 2.666 ( 5.621 -4.761 0.000) 7.366 2.673 ( -0.145 -1.107 0.000) 1.117 2.801 ( -1.387 0.955 0.000) 1.684 2.819 ( -1.843 -0.563 0.000) 1.927 2.892 ( -2.743 1.756 0.000) 3.257 2.905 ( 0.452 1.614 0.000) 1.676 2.914 ( -3.319 -0.076 0.000) 3.320 2.934 ( -1.133 -0.875 0.000) 1.431 2.950 ( -0.073 1.672 0.000) 1.673 2.988 ( -1.424 -2.178 0.000) 2.602 3.017 ( -0.583 0.433 0.000) 0.727 3.021 ( -0.986 -0.138 0.000) 0.996 3.055 ( -1.874 0.187 0.000) 1.883 3.074 ( -3.186 -1.155 0.000) 3.389 3.083 ( 0.420 0.849 0.000) 0.947 3.096 ( 0.583 -0.512 0.000) 0.776 3.116 ( -1.211 0.464 0.000) 1.297 3.119 ( -1.620 0.458 0.000) 1.683 3.155 ( 0.134 0.676 0.000) 0.689 3.166 ( -0.319 0.084 0.000) 0.330 3.177 ( -0.509 0.466 0.000) 0.690 3.195 ( -0.764 -0.627 0.000) 0.988 3.197 ( -0.248 -0.341 0.000) 0.422 3.202 ( -0.468 -0.485 0.000) 0.674 3.205 ( -0.217 0.791 0.000) 0.820 3.210 ( -0.985 0.005 0.000) 0.985 3.220 ( -0.310 -0.775 0.000) 0.834 3.223 ( -0.478 0.493 0.000) 0.687 3.226 ( -1.801 -0.880 0.000) 2.005 3.228 ( -0.368 -0.237 0.000) 0.437 3.263 ( -0.345 0.619 0.000) 0.708 3.263 ( -0.021 0.521 0.000) 0.521 3.270 ( -0.918 0.006 0.000) 0.918 3.277 ( -0.857 -0.550 0.000) 1.018 3.430 ( -0.105 0.620 0.000) 0.629 3.446 ( -0.290 -0.881 0.000) 0.927 3.452 ( -0.363 0.470 0.000) 0.594 3.461 ( -0.788 -0.409 0.000) 0.887 3.494 ( -0.620 0.327 0.000) 0.701 3.496 ( -0.594 0.246 0.000) 0.643 3.498 ( -0.525 -0.071 0.000) 0.530 3.501 ( -0.876 -0.140 0.000) 0.887 5.100 ( -0.084 0.527 0.000) 0.534 5.109 ( -0.182 0.155 0.000) 0.239 5.113 ( -0.322 -0.709 0.000) 0.779 5.116 ( -0.374 -0.494 0.000) 0.620 5.149 ( -0.056 0.532 0.000) 0.535 5.158 ( -0.333 -0.330 0.000) 0.469 5.163 ( -0.055 0.842 0.000) 0.844 5.177 ( -0.495 -0.511 0.000) 0.712 5.616 ( 0.591 0.547 0.000) 0.805 5.632 ( 0.669 -0.920 0.000) 1.138 5.633 ( 0.346 0.423 0.000) 0.547 5.645 ( 0.254 -0.729 0.000) 0.771 5.684 ( -0.464 1.066 0.000) 1.162 5.685 ( -0.522 1.078 0.000) 1.198 5.703 ( -0.678 -0.688 0.000) 0.966 5.703 ( -0.625 -0.680 0.000) 0.924 7.363 ( 0.903 0.092 0.000) 0.908 7.365 ( 0.733 -0.094 0.000) 0.738 7.374 ( 0.472 0.135 0.000) 0.491 7.377 ( 0.572 -0.070 0.000) 0.576 7.394 ( 0.393 0.172 0.000) 0.429 7.398 ( 0.296 -0.176 0.000) 0.345 7.403 ( -0.023 0.832 0.000) 0.832 7.426 ( -0.640 -1.298 0.000) 1.447 7.775 ( 0.337 0.420 0.000) 0.538 7.783 ( 0.203 0.034 0.000) 0.206 7.784 ( 0.319 -0.047 0.000) 0.323 7.786 ( 0.070 -0.690 0.000) 0.694 7.800 ( 0.031 0.171 0.000) 0.173 7.804 ( 0.277 -0.156 0.000) 0.318 7.818 ( -0.582 0.762 0.000) 0.959 7.829 ( -0.599 -0.212 0.000) 0.635 ======================= Grid point 10 (8/16) ======================= q-point: ( 0.43 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 3.094 -2.389 0.000) 3.909 0.429 ( 2.093 1.020 0.000) 2.328 0.446 ( 4.301 -4.592 0.000) 6.292 0.484 ( 0.036 -4.173 0.000) 4.174 0.539 ( 0.603 0.750 0.000) 0.963 0.541 ( 0.723 0.213 0.000) 0.754 0.564 ( 0.564 -1.827 0.000) 1.912 0.566 ( 1.114 -1.189 0.000) 1.629 0.568 ( -1.438 2.418 0.000) 2.813 0.589 ( -0.806 -0.493 0.000) 0.945 0.602 ( -0.160 1.011 0.000) 1.024 0.604 ( -2.229 -1.381 0.000) 2.623 0.615 ( -1.706 1.458 0.000) 2.244 0.618 ( -2.066 -0.357 0.000) 2.097 0.644 ( -0.625 -1.815 0.000) 1.920 0.646 ( -0.552 -2.025 0.000) 2.099 0.676 ( 1.461 1.059 0.000) 1.804 0.689 ( -0.498 0.894 0.000) 1.024 0.701 ( 0.188 -0.439 0.000) 0.478 0.709 ( -0.494 -0.377 0.000) 0.621 0.730 ( 0.388 0.394 0.000) 0.553 0.731 ( -0.055 0.960 0.000) 0.962 0.745 ( -0.614 -0.548 0.000) 0.823 0.750 ( -0.769 0.042 0.000) 0.771 0.779 ( 1.518 0.946 0.000) 1.788 0.787 ( 0.692 2.037 0.000) 2.151 0.789 ( 1.410 -0.120 0.000) 1.415 0.796 ( 0.031 1.153 0.000) 1.154 0.805 ( -0.385 1.965 0.000) 2.003 0.825 ( 0.872 0.345 0.000) 0.938 0.829 ( -0.360 1.078 0.000) 1.137 0.829 ( -0.559 0.679 0.000) 0.880 0.835 ( 1.170 -1.766 0.000) 2.119 0.839 ( 0.651 1.291 0.000) 1.446 0.853 ( -0.390 -0.382 0.000) 0.546 0.857 ( -1.366 0.405 0.000) 1.425 0.865 ( -0.223 0.362 0.000) 0.425 0.874 ( -0.763 1.414 0.000) 1.607 0.879 ( -0.554 0.992 0.000) 1.137 0.883 ( -0.528 -1.220 0.000) 1.330 0.919 ( 0.168 0.623 0.000) 0.645 0.936 ( -0.902 0.432 0.000) 1.000 0.939 ( 0.820 -0.057 0.000) 0.822 0.957 ( -1.502 -0.958 0.000) 1.781 0.974 ( 0.505 0.159 0.000) 0.529 0.976 ( -0.151 0.476 0.000) 0.499 0.985 ( 0.315 -0.861 0.000) 0.917 0.993 ( 1.091 -1.724 0.000) 2.040 1.012 ( 0.196 1.550 0.000) 1.563 1.021 ( 0.117 0.734 0.000) 0.743 1.043 ( 1.228 -0.786 0.000) 1.458 1.052 ( -0.201 -1.245 0.000) 1.261 1.079 ( 0.607 1.642 0.000) 1.750 1.080 ( -1.366 2.397 0.000) 2.759 1.097 ( -0.366 1.148 0.000) 1.205 1.120 ( 0.532 1.094 0.000) 1.216 1.126 ( -1.420 0.596 0.000) 1.540 1.127 ( 0.643 0.672 0.000) 0.930 1.136 ( 2.546 -0.705 0.000) 2.642 1.152 ( 0.148 -0.559 0.000) 0.578 1.157 ( 1.097 -1.087 0.000) 1.544 1.170 ( 0.367 -4.223 0.000) 4.239 1.186 ( -0.907 -0.113 0.000) 0.914 1.204 ( -1.581 -2.613 0.000) 3.054 1.216 ( 0.669 -0.010 0.000) 0.669 1.224 ( 0.364 1.272 0.000) 1.323 1.249 ( 0.899 -2.668 0.000) 2.815 1.253 ( 0.856 -1.171 0.000) 1.451 1.264 ( 1.120 -0.579 0.000) 1.261 1.269 ( 1.409 -0.779 0.000) 1.610 1.295 ( -1.280 -0.195 0.000) 1.295 1.302 ( -2.173 -0.639 0.000) 2.265 1.344 ( 0.705 1.297 0.000) 1.476 1.354 ( -0.287 1.211 0.000) 1.244 1.369 ( 0.495 0.073 0.000) 0.500 1.372 ( 0.389 0.506 0.000) 0.638 1.379 ( 1.506 1.129 0.000) 1.882 1.400 ( -0.543 1.627 0.000) 1.715 1.408 ( -0.174 -0.225 0.000) 0.284 1.414 ( -0.749 -0.265 0.000) 0.795 1.428 ( 0.800 1.368 0.000) 1.584 1.448 ( -0.922 0.605 0.000) 1.103 1.455 ( 0.731 -0.703 0.000) 1.014 1.457 ( 0.350 -0.486 0.000) 0.599 1.512 ( -0.023 0.827 0.000) 0.827 1.521 ( -1.199 1.100 0.000) 1.627 1.543 ( -0.254 -2.344 0.000) 2.358 1.554 ( -1.421 -1.842 0.000) 2.326 1.608 ( 0.005 1.018 0.000) 1.018 1.615 ( -0.730 1.588 0.000) 1.748 1.631 ( 0.833 -1.238 0.000) 1.492 1.648 ( -0.624 -0.683 0.000) 0.925 1.670 ( -0.258 0.944 0.000) 0.979 1.676 ( -0.821 0.392 0.000) 0.910 1.697 ( 0.287 -0.846 0.000) 0.894 1.700 ( 0.151 -1.799 0.000) 1.806 1.733 ( 0.168 0.889 0.000) 0.905 1.734 ( -0.350 1.613 0.000) 1.651 1.758 ( 0.567 -0.675 0.000) 0.882 1.760 ( 0.346 -1.089 0.000) 1.142 1.795 ( 0.345 1.231 0.000) 1.279 1.805 ( -0.660 2.254 0.000) 2.349 1.815 ( -0.121 0.303 0.000) 0.326 1.819 ( -0.663 0.764 0.000) 1.012 1.836 ( -0.102 0.377 0.000) 0.390 1.847 ( -1.020 -0.401 0.000) 1.096 1.858 ( -0.489 -1.080 0.000) 1.186 1.859 ( -0.474 -1.549 0.000) 1.619 1.877 ( 1.414 0.900 0.000) 1.676 1.897 ( 1.164 -1.069 0.000) 1.580 1.908 ( -1.536 0.820 0.000) 1.742 1.921 ( 2.053 1.285 0.000) 2.422 1.923 ( -1.513 -0.168 0.000) 1.522 1.942 ( 1.292 0.056 0.000) 1.294 1.967 ( -2.255 0.199 0.000) 2.264 1.976 ( -2.319 -0.521 0.000) 2.377 1.997 ( 0.188 0.156 0.000) 0.244 2.004 ( -0.641 0.602 0.000) 0.879 2.014 ( 0.199 -1.978 0.000) 1.988 2.022 ( -0.671 -1.438 0.000) 1.587 2.068 ( 0.736 0.485 0.000) 0.882 2.080 ( 0.616 -0.464 0.000) 0.771 2.082 ( -0.956 0.502 0.000) 1.080 2.092 ( -0.765 -0.231 0.000) 0.799 2.164 ( 0.360 1.987 0.000) 2.019 2.174 ( -0.633 2.120 0.000) 2.213 2.201 ( 0.740 -1.437 0.000) 1.616 2.215 ( -0.630 -1.733 0.000) 1.843 2.270 ( 0.685 0.330 0.000) 0.760 2.270 ( 0.706 0.322 0.000) 0.776 2.272 ( 0.720 0.130 0.000) 0.732 2.274 ( 0.559 0.083 0.000) 0.565 2.486 ( -0.049 0.732 0.000) 0.733 2.487 ( -0.192 0.520 0.000) 0.555 2.501 ( 0.090 -0.694 0.000) 0.700 2.504 ( -0.131 -0.847 0.000) 0.857 2.628 ( 0.856 0.427 0.000) 0.957 2.628 ( 1.983 0.651 0.000) 2.087 2.639 ( 0.922 -0.634 0.000) 1.119 2.645 ( 1.484 -0.843 0.000) 1.707 2.667 ( 1.624 0.544 0.000) 1.713 2.671 ( 2.153 1.733 0.000) 2.764 2.677 ( 0.478 -0.412 0.000) 0.631 2.705 ( -1.563 -1.303 0.000) 2.035 2.817 ( 3.439 0.263 0.000) 3.449 2.825 ( 3.982 -0.342 0.000) 3.997 2.886 ( 2.958 1.014 0.000) 3.127 2.894 ( -3.429 0.650 0.000) 3.491 2.905 ( -1.342 -0.271 0.000) 1.369 2.907 ( 2.847 -0.260 0.000) 2.859 2.956 ( 0.357 -0.405 0.000) 0.540 2.960 ( -4.496 1.397 0.000) 4.708 2.969 ( 0.035 -1.239 0.000) 1.239 2.976 ( -4.309 0.902 0.000) 4.402 2.998 ( -2.946 -1.798 0.000) 3.451 3.000 ( -3.987 -1.480 0.000) 4.253 3.088 ( 0.189 1.692 0.000) 1.702 3.094 ( -0.571 1.479 0.000) 1.585 3.110 ( 0.467 -0.602 0.000) 0.762 3.112 ( 0.070 -0.576 0.000) 0.580 3.157 ( 0.338 0.715 0.000) 0.791 3.168 ( 0.222 -0.111 0.000) 0.248 3.169 ( -0.674 0.268 0.000) 0.725 3.174 ( -0.745 -0.311 0.000) 0.808 3.192 ( -0.219 0.382 0.000) 0.440 3.192 ( -0.215 -0.120 0.000) 0.246 3.196 ( 0.087 -0.656 0.000) 0.661 3.201 ( -0.368 -0.519 0.000) 0.636 3.217 ( 0.090 -0.023 0.000) 0.093 3.218 ( -0.043 0.160 0.000) 0.166 3.222 ( 0.309 -0.818 0.000) 0.875 3.227 ( -0.072 -0.829 0.000) 0.832 3.256 ( -0.276 0.881 0.000) 0.924 3.256 ( -0.294 0.866 0.000) 0.915 3.268 ( 0.085 -0.203 0.000) 0.220 3.270 ( -0.133 -0.180 0.000) 0.224 3.432 ( 0.406 0.447 0.000) 0.604 3.443 ( -0.002 -0.529 0.000) 0.529 3.445 ( -0.824 0.100 0.000) 0.830 3.446 ( -0.294 0.034 0.000) 0.296 3.486 ( -0.184 0.235 0.000) 0.298 3.488 ( -0.394 -0.018 0.000) 0.394 3.489 ( -0.116 -0.124 0.000) 0.170 3.491 ( -0.247 -0.172 0.000) 0.301 5.101 ( 0.214 0.231 0.000) 0.315 5.106 ( -0.109 0.006 0.000) 0.109 5.107 ( -0.246 -0.314 0.000) 0.399 5.107 ( -0.439 -0.174 0.000) 0.472 5.153 ( 0.477 0.179 0.000) 0.510 5.156 ( 0.108 -0.086 0.000) 0.138 5.160 ( -0.266 0.335 0.000) 0.427 5.165 ( -0.737 -0.166 0.000) 0.755 5.630 ( 0.815 0.456 0.000) 0.934 5.640 ( 0.366 0.148 0.000) 0.395 5.642 ( 0.299 -0.694 0.000) 0.756 5.644 ( -0.477 -0.130 0.000) 0.495 5.679 ( 0.021 0.688 0.000) 0.688 5.681 ( 0.221 0.309 0.000) 0.380 5.688 ( -0.796 -0.304 0.000) 0.852 5.690 ( -0.683 -0.435 0.000) 0.810 7.377 ( 0.515 0.086 0.000) 0.522 7.379 ( 0.710 -0.070 0.000) 0.713 7.381 ( 0.125 0.166 0.000) 0.208 7.384 ( 0.145 -0.135 0.000) 0.198 7.401 ( 0.139 -0.013 0.000) 0.139 7.401 ( 0.273 -0.029 0.000) 0.275 7.402 ( -0.092 0.393 0.000) 0.403 7.412 ( -0.769 -0.530 0.000) 0.934 7.781 ( 0.291 0.231 0.000) 0.372 7.784 ( -0.064 0.097 0.000) 0.116 7.787 ( 0.051 -0.403 0.000) 0.406 7.787 ( 0.068 -0.213 0.000) 0.224 7.803 ( 0.269 0.422 0.000) 0.500 7.809 ( -0.410 0.590 0.000) 0.718 7.810 ( 0.429 -0.301 0.000) 0.524 7.819 ( -0.468 -0.336 0.000) 0.576 ======================= Grid point 21 (9/16) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.202 ( 0.000 0.000 9.896) 9.896 0.242 ( 0.000 0.000 11.416) 11.416 0.381 ( 0.000 0.000 -7.774) 7.774 0.433 ( 0.000 0.000 2.369) 2.369 0.450 ( 0.000 0.000 8.928) 8.928 0.509 ( 0.000 0.000 0.967) 0.967 0.552 ( 0.000 0.000 1.819) 1.819 0.557 ( 0.000 0.000 -1.433) 1.433 0.580 ( 0.000 0.000 -1.815) 1.815 0.592 ( 0.000 0.000 -1.071) 1.071 0.610 ( 0.000 0.000 3.225) 3.225 0.627 ( 0.000 0.000 -3.057) 3.057 0.640 ( 0.000 0.000 1.821) 1.821 0.642 ( 0.000 0.000 -0.316) 0.316 0.667 ( 0.000 0.000 -0.766) 0.766 0.685 ( 0.000 0.000 1.333) 1.333 0.691 ( 0.000 0.000 -0.670) 0.670 0.704 ( 0.000 0.000 0.121) 0.121 0.707 ( 0.000 0.000 0.585) 0.585 0.718 ( 0.000 0.000 -2.188) 2.188 0.726 ( 0.000 0.000 -0.589) 0.589 0.734 ( 0.000 0.000 -2.292) 2.292 0.739 ( 0.000 0.000 -2.620) 2.620 0.758 ( 0.000 0.000 1.677) 1.677 0.762 ( 0.000 0.000 -0.788) 0.788 0.770 ( 0.000 0.000 0.113) 0.113 0.776 ( 0.000 0.000 -2.975) 2.975 0.790 ( 0.000 0.000 -0.962) 0.962 0.799 ( 0.000 0.000 1.141) 1.141 0.803 ( 0.000 0.000 2.162) 2.162 0.810 ( 0.000 0.000 -0.049) 0.049 0.832 ( 0.000 0.000 -0.365) 0.365 0.839 ( 0.000 0.000 1.242) 1.242 0.844 ( 0.000 0.000 1.325) 1.325 0.850 ( 0.000 0.000 0.561) 0.561 0.863 ( 0.000 0.000 0.419) 0.419 0.885 ( 0.000 0.000 -2.324) 2.324 0.891 ( 0.000 0.000 0.685) 0.685 0.895 ( 0.000 0.000 -4.107) 4.107 0.908 ( 0.000 0.000 -0.942) 0.942 0.920 ( 0.000 0.000 0.737) 0.737 0.930 ( 0.000 0.000 0.313) 0.313 0.933 ( 0.000 0.000 0.522) 0.522 0.940 ( 0.000 0.000 -0.067) 0.067 0.943 ( 0.000 0.000 -1.470) 1.470 0.966 ( 0.000 0.000 1.586) 1.586 0.975 ( 0.000 0.000 -4.592) 4.592 1.004 ( 0.000 0.000 0.560) 0.560 1.005 ( 0.000 0.000 2.488) 2.488 1.006 ( 0.000 0.000 -0.646) 0.646 1.019 ( 0.000 0.000 -0.253) 0.253 1.031 ( 0.000 0.000 -1.336) 1.336 1.033 ( 0.000 0.000 -1.277) 1.277 1.068 ( 0.000 0.000 5.374) 5.374 1.073 ( 0.000 0.000 -3.319) 3.319 1.093 ( 0.000 0.000 2.180) 2.180 1.095 ( 0.000 0.000 1.031) 1.031 1.112 ( 0.000 0.000 -1.484) 1.484 1.155 ( 0.000 0.000 -1.136) 1.136 1.168 ( 0.000 0.000 -1.933) 1.933 1.182 ( 0.000 0.000 2.257) 2.257 1.183 ( 0.000 0.000 2.520) 2.520 1.193 ( 0.000 0.000 3.913) 3.913 1.195 ( 0.000 0.000 0.620) 0.620 1.218 ( 0.000 0.000 0.371) 0.371 1.225 ( 0.000 0.000 -0.192) 0.192 1.233 ( 0.000 0.000 0.071) 0.071 1.247 ( 0.000 0.000 -0.549) 0.549 1.262 ( 0.000 0.000 -0.196) 0.196 1.274 ( 0.000 0.000 -1.518) 1.518 1.281 ( 0.000 0.000 3.677) 3.677 1.292 ( 0.000 0.000 1.616) 1.616 1.315 ( 0.000 0.000 4.886) 4.886 1.341 ( 0.000 0.000 -0.807) 0.807 1.346 ( 0.000 0.000 -0.443) 0.443 1.388 ( 0.000 0.000 0.664) 0.664 1.391 ( 0.000 0.000 -0.281) 0.281 1.393 ( 0.000 0.000 -0.119) 0.119 1.396 ( 0.000 0.000 0.760) 0.760 1.400 ( 0.000 0.000 0.269) 0.269 1.433 ( 0.000 0.000 -2.591) 2.591 1.437 ( 0.000 0.000 0.950) 0.950 1.445 ( 0.000 0.000 -3.800) 3.800 1.489 ( 0.000 0.000 3.788) 3.788 1.507 ( 0.000 0.000 -6.631) 6.631 1.517 ( 0.000 0.000 3.548) 3.548 1.564 ( 0.000 0.000 -2.029) 2.029 1.604 ( 0.000 0.000 -2.319) 2.319 1.625 ( 0.000 0.000 -1.876) 1.876 1.654 ( 0.000 0.000 0.592) 0.592 1.654 ( 0.000 0.000 -6.092) 6.092 1.689 ( 0.000 0.000 -2.493) 2.493 1.697 ( 0.000 0.000 1.033) 1.033 1.707 ( 0.000 0.000 0.235) 0.235 1.711 ( 0.000 0.000 -0.448) 0.448 1.727 ( 0.000 0.000 -0.982) 0.982 1.736 ( 0.000 0.000 0.230) 0.230 1.738 ( 0.000 0.000 0.598) 0.598 1.753 ( 0.000 0.000 0.258) 0.258 1.754 ( 0.000 0.000 0.273) 0.273 1.780 ( 0.000 0.000 0.438) 0.438 1.787 ( 0.000 0.000 -0.207) 0.207 1.791 ( 0.000 0.000 0.185) 0.185 1.793 ( 0.000 0.000 -0.060) 0.060 1.823 ( 0.000 0.000 0.641) 0.641 1.827 ( 0.000 0.000 0.523) 0.523 1.844 ( 0.000 0.000 1.898) 1.898 1.852 ( 0.000 0.000 0.763) 0.763 1.857 ( 0.000 0.000 -0.140) 0.140 1.888 ( 0.000 0.000 -2.950) 2.950 1.940 ( 0.000 0.000 -0.362) 0.362 1.942 ( 0.000 0.000 -0.845) 0.845 1.976 ( 0.000 0.000 0.939) 0.939 2.010 ( 0.000 0.000 -1.652) 1.652 2.012 ( 0.000 0.000 2.406) 2.406 2.029 ( 0.000 0.000 0.618) 0.618 2.051 ( 0.000 0.000 3.663) 3.663 2.071 ( 0.000 0.000 3.214) 3.214 2.087 ( 0.000 0.000 2.008) 2.008 2.092 ( 0.000 0.000 0.848) 0.848 2.092 ( 0.000 0.000 -1.826) 1.826 2.115 ( 0.000 0.000 -1.113) 1.113 2.119 ( 0.000 0.000 -0.175) 0.175 2.121 ( 0.000 0.000 -1.529) 1.529 2.130 ( 0.000 0.000 -2.024) 2.024 2.142 ( 0.000 0.000 -1.349) 1.349 2.155 ( 0.000 0.000 1.643) 1.643 2.188 ( 0.000 0.000 -1.322) 1.322 2.193 ( 0.000 0.000 0.441) 0.441 2.204 ( 0.000 0.000 -0.737) 0.737 2.304 ( 0.000 0.000 3.626) 3.626 2.329 ( 0.000 0.000 0.997) 0.997 2.351 ( 0.000 0.000 -1.551) 1.551 2.357 ( 0.000 0.000 -1.476) 1.476 2.368 ( 0.000 0.000 2.137) 2.137 2.436 ( 0.000 0.000 -3.588) 3.588 2.504 ( 0.000 0.000 0.440) 0.440 2.515 ( 0.000 0.000 -0.625) 0.625 2.518 ( 0.000 0.000 0.660) 0.660 2.529 ( 0.000 0.000 -0.469) 0.469 2.661 ( 0.000 0.000 0.131) 0.131 2.663 ( 0.000 0.000 -0.123) 0.123 2.687 ( 0.000 0.000 0.984) 0.984 2.710 ( 0.000 0.000 -1.217) 1.217 2.839 ( 0.000 0.000 0.757) 0.757 2.853 ( 0.000 0.000 -0.658) 0.658 2.864 ( 0.000 0.000 1.168) 1.168 2.890 ( 0.000 0.000 -1.141) 1.141 2.900 ( 0.000 0.000 3.072) 3.072 2.960 ( 0.000 0.000 -2.674) 2.674 2.985 ( 0.000 0.000 1.246) 1.246 3.016 ( 0.000 0.000 -1.535) 1.535 3.020 ( 0.000 0.000 1.328) 1.328 3.051 ( 0.000 0.000 -1.521) 1.521 3.068 ( 0.000 0.000 1.646) 1.646 3.097 ( 0.000 0.000 -0.113) 0.113 3.098 ( 0.000 0.000 0.868) 0.868 3.126 ( 0.000 0.000 -2.611) 2.611 3.162 ( 0.000 0.000 1.232) 1.232 3.165 ( 0.000 0.000 -0.428) 0.428 3.167 ( 0.000 0.000 -0.533) 0.533 3.188 ( 0.000 0.000 -0.251) 0.251 3.192 ( 0.000 0.000 1.378) 1.378 3.201 ( 0.000 0.000 0.043) 0.043 3.203 ( 0.000 0.000 0.500) 0.500 3.210 ( 0.000 0.000 -0.066) 0.066 3.210 ( 0.000 0.000 0.239) 0.239 3.213 ( 0.000 0.000 0.741) 0.741 3.221 ( 0.000 0.000 1.532) 1.532 3.221 ( 0.000 0.000 0.710) 0.710 3.236 ( 0.000 0.000 -0.641) 0.641 3.274 ( 0.000 0.000 1.859) 1.859 3.285 ( 0.000 0.000 -2.900) 2.900 3.303 ( 0.000 0.000 -0.265) 0.265 3.306 ( 0.000 0.000 -0.383) 0.383 3.311 ( 0.000 0.000 -1.825) 1.825 3.453 ( 0.000 0.000 2.127) 2.127 3.467 ( 0.000 0.000 1.620) 1.620 3.479 ( 0.000 0.000 1.369) 1.369 3.490 ( 0.000 0.000 0.522) 0.522 3.495 ( 0.000 0.000 -1.347) 1.347 3.495 ( 0.000 0.000 -1.631) 1.631 3.509 ( 0.000 0.000 -1.315) 1.315 3.516 ( 0.000 0.000 -1.502) 1.502 5.103 ( 0.000 0.000 0.138) 0.138 5.106 ( 0.000 0.000 -0.117) 0.117 5.134 ( 0.000 0.000 0.017) 0.017 5.135 ( 0.000 0.000 -0.079) 0.079 5.140 ( 0.000 0.000 0.169) 0.169 5.141 ( 0.000 0.000 0.069) 0.069 5.182 ( 0.000 0.000 0.363) 0.363 5.190 ( 0.000 0.000 -0.329) 0.329 5.611 ( 0.000 0.000 0.639) 0.639 5.621 ( 0.000 0.000 -0.319) 0.319 5.626 ( 0.000 0.000 0.330) 0.330 5.635 ( 0.000 0.000 -0.514) 0.514 5.688 ( 0.000 0.000 0.285) 0.285 5.692 ( 0.000 0.000 -0.004) 0.004 5.721 ( 0.000 0.000 0.137) 0.137 5.723 ( 0.000 0.000 -0.030) 0.030 7.345 ( 0.000 0.000 0.454) 0.454 7.352 ( 0.000 0.000 0.129) 0.129 7.355 ( 0.000 0.000 -0.112) 0.112 7.356 ( 0.000 0.000 -0.575) 0.575 7.391 ( 0.000 0.000 0.061) 0.061 7.392 ( 0.000 0.000 -0.031) 0.031 7.392 ( 0.000 0.000 0.359) 0.359 7.399 ( 0.000 0.000 -0.295) 0.295 7.762 ( 0.000 0.000 0.244) 0.244 7.769 ( 0.000 0.000 -0.382) 0.382 7.786 ( 0.000 0.000 0.747) 0.747 7.797 ( 0.000 0.000 -0.126) 0.126 7.801 ( 0.000 0.000 -0.114) 0.114 7.806 ( 0.000 0.000 -0.655) 0.655 7.843 ( 0.000 0.000 0.515) 0.515 7.854 ( 0.000 0.000 -0.458) 0.458 ======================= Grid point 22 (10/16) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.273 ( 5.611 0.000 6.548) 8.623 0.307 ( 5.786 0.000 7.830) 9.736 0.410 ( 2.714 0.000 -5.493) 6.127 0.469 ( 3.066 0.000 -6.667) 7.339 0.497 ( 1.397 0.000 4.887) 5.083 0.500 ( -1.101 0.000 -0.003) 1.101 0.520 ( -0.343 0.000 0.526) 0.628 0.550 ( -1.869 0.000 -2.593) 3.196 0.562 ( 4.186 0.000 8.824) 9.766 0.606 ( -0.860 0.000 2.335) 2.488 0.642 ( -0.227 0.000 1.034) 1.059 0.644 ( -1.121 0.000 0.464) 1.213 0.653 ( -0.943 0.000 0.527) 1.080 0.654 ( 0.772 0.000 -0.144) 0.785 0.669 ( 4.366 0.000 0.706) 4.422 0.674 ( 0.552 0.000 -1.165) 1.289 0.676 ( 1.705 0.000 -0.644) 1.822 0.698 ( -0.411 0.000 -0.291) 0.504 0.705 ( -0.108 0.000 -0.475) 0.487 0.709 ( -1.982 0.000 1.451) 2.457 0.722 ( -0.161 0.000 0.374) 0.407 0.741 ( -1.082 0.000 -0.167) 1.095 0.743 ( 0.123 0.000 -0.854) 0.863 0.746 ( -0.512 0.000 -0.620) 0.804 0.752 ( 0.477 0.000 -1.789) 1.852 0.758 ( -1.100 0.000 -0.262) 1.131 0.773 ( 0.024 0.000 -0.275) 0.276 0.776 ( -1.874 0.000 0.461) 1.930 0.789 ( -1.313 0.000 -0.829) 1.553 0.805 ( 1.935 0.000 -1.564) 2.488 0.807 ( 0.006 0.000 1.143) 1.143 0.823 ( -0.229 0.000 -0.359) 0.426 0.838 ( -1.184 0.000 0.517) 1.292 0.845 ( 0.115 0.000 1.230) 1.236 0.855 ( -0.283 0.000 1.156) 1.190 0.878 ( -0.511 0.000 0.413) 0.657 0.884 ( -0.605 0.000 -3.452) 3.505 0.886 ( -1.707 0.000 -0.620) 1.816 0.897 ( 2.211 0.000 1.299) 2.564 0.901 ( -0.029 0.000 0.043) 0.052 0.928 ( 0.492 0.000 0.645) 0.811 0.930 ( 0.624 0.000 -0.796) 1.011 0.932 ( 0.128 0.000 0.156) 0.202 0.938 ( -0.737 0.000 -0.515) 0.899 0.945 ( 0.669 0.000 -0.178) 0.693 0.971 ( 0.325 0.000 -4.899) 4.910 0.974 ( 1.283 0.000 2.641) 2.936 0.997 ( -0.717 0.000 -0.288) 0.772 1.002 ( -0.692 0.000 0.359) 0.780 1.027 ( 1.912 0.000 -0.669) 2.025 1.035 ( 2.013 0.000 1.056) 2.273 1.049 ( 0.686 0.000 -0.720) 0.994 1.056 ( -0.080 0.000 0.322) 0.332 1.068 ( 1.193 0.000 0.406) 1.260 1.068 ( -0.161 0.000 -2.331) 2.336 1.106 ( -0.083 0.000 -1.295) 1.298 1.107 ( 1.911 0.000 3.311) 3.823 1.118 ( 1.896 0.000 0.537) 1.971 1.162 ( -1.121 0.000 2.303) 2.562 1.166 ( -0.145 0.000 0.694) 0.709 1.181 ( -0.287 0.000 2.223) 2.242 1.184 ( -0.723 0.000 1.035) 1.263 1.186 ( 0.493 0.000 0.788) 0.930 1.206 ( -2.113 0.000 0.242) 2.126 1.215 ( 1.090 0.000 0.148) 1.100 1.224 ( 1.260 0.000 1.011) 1.616 1.227 ( 0.253 0.000 -0.586) 0.638 1.254 ( 0.414 0.000 -1.008) 1.090 1.264 ( -0.284 0.000 -0.559) 0.627 1.269 ( 0.054 0.000 -0.468) 0.471 1.286 ( 0.527 0.000 2.000) 2.068 1.298 ( 0.937 0.000 0.779) 1.219 1.310 ( -1.145 0.000 1.294) 1.728 1.355 ( 1.280 0.000 -0.510) 1.378 1.356 ( 0.998 0.000 1.706) 1.977 1.377 ( -1.171 0.000 0.022) 1.172 1.382 ( -0.335 0.000 0.229) 0.406 1.388 ( 0.274 0.000 0.092) 0.289 1.406 ( 0.889 0.000 -0.468) 1.005 1.420 ( 0.773 0.000 1.173) 1.405 1.422 ( -0.743 0.000 -3.441) 3.521 1.447 ( 1.011 0.000 0.309) 1.058 1.448 ( -0.315 0.000 -1.912) 1.938 1.477 ( -1.053 0.000 3.054) 3.231 1.506 ( 0.167 0.000 -6.035) 6.037 1.510 ( -1.029 0.000 3.309) 3.465 1.541 ( -1.647 0.000 -2.201) 2.749 1.596 ( -1.418 0.000 -2.150) 2.575 1.623 ( -0.735 0.000 -1.418) 1.597 1.628 ( -1.584 0.000 -0.724) 1.742 1.649 ( -2.249 0.000 -1.776) 2.866 1.650 ( -0.415 0.000 -5.253) 5.270 1.686 ( -0.801 0.000 -0.238) 0.836 1.691 ( -2.518 0.000 -0.184) 2.525 1.711 ( 0.303 0.000 -1.125) 1.165 1.713 ( -0.024 0.000 -1.065) 1.065 1.722 ( -1.511 0.000 1.412) 2.068 1.735 ( -0.761 0.000 0.556) 0.943 1.752 ( 0.309 0.000 1.143) 1.184 1.771 ( 0.051 0.000 0.092) 0.106 1.783 ( 0.625 0.000 0.137) 0.640 1.788 ( 1.568 0.000 -0.481) 1.640 1.814 ( 0.641 0.000 0.191) 0.669 1.814 ( 0.977 0.000 0.032) 0.977 1.831 ( 0.777 0.000 0.300) 0.833 1.831 ( -0.147 0.000 0.681) 0.697 1.848 ( 0.429 0.000 0.535) 0.686 1.854 ( 0.615 0.000 -0.086) 0.621 1.870 ( 1.162 0.000 0.885) 1.460 1.895 ( -0.023 0.000 -1.942) 1.942 1.913 ( -2.433 0.000 0.564) 2.498 1.931 ( -0.477 0.000 -2.024) 2.080 1.968 ( -2.250 0.000 2.090) 3.071 1.977 ( 0.404 0.000 0.170) 0.439 1.993 ( -2.150 0.000 1.704) 2.743 2.014 ( -1.190 0.000 -1.267) 1.739 2.041 ( -0.823 0.000 2.948) 3.061 2.068 ( -0.764 0.000 3.269) 3.357 2.082 ( 0.580 0.000 2.467) 2.534 2.083 ( -0.191 0.000 1.517) 1.529 2.095 ( -1.752 0.000 0.527) 1.829 2.100 ( -0.086 0.000 -2.920) 2.922 2.116 ( -1.943 0.000 -1.370) 2.377 2.128 ( -0.050 0.000 0.477) 0.480 2.129 ( 0.572 0.000 -2.150) 2.225 2.157 ( 1.036 0.000 -1.651) 1.949 2.171 ( 1.269 0.000 2.262) 2.593 2.205 ( 1.601 0.000 -0.670) 1.736 2.217 ( 1.731 0.000 -0.441) 1.787 2.219 ( 1.215 0.000 -0.463) 1.301 2.253 ( -2.138 0.000 1.345) 2.526 2.276 ( -3.314 0.000 -0.544) 3.359 2.415 ( 5.853 0.000 -0.057) 5.854 2.417 ( 5.017 0.000 -0.262) 5.024 2.426 ( 5.458 0.000 3.268) 6.361 2.481 ( 1.326 0.000 -0.796) 1.546 2.501 ( -0.116 0.000 0.320) 0.340 2.515 ( -0.341 0.000 -0.865) 0.930 2.532 ( 0.945 0.000 0.164) 0.959 2.560 ( 3.864 0.000 -3.466) 5.190 2.649 ( -0.760 0.000 0.314) 0.822 2.651 ( -0.893 0.000 0.254) 0.929 2.684 ( -0.326 0.000 -0.006) 0.326 2.689 ( -1.215 0.000 -0.406) 1.281 2.827 ( -1.233 0.000 0.996) 1.585 2.845 ( -0.925 0.000 -0.446) 1.027 2.869 ( 0.330 0.000 0.204) 0.388 2.870 ( -1.521 0.000 0.115) 1.525 2.915 ( 1.022 0.000 1.144) 1.534 2.951 ( -1.079 0.000 -2.059) 2.324 2.981 ( -0.544 0.000 1.321) 1.429 3.009 ( -0.625 0.000 -1.486) 1.612 3.023 ( 0.330 0.000 1.380) 1.418 3.055 ( 0.362 0.000 -1.185) 1.239 3.075 ( 0.340 0.000 1.658) 1.692 3.086 ( -0.865 0.000 0.918) 1.261 3.093 ( -1.088 0.000 -0.517) 1.204 3.121 ( -0.053 0.000 -1.846) 1.847 3.145 ( -1.539 0.000 0.881) 1.773 3.155 ( -2.419 0.000 0.161) 2.424 3.179 ( 0.628 0.000 -0.171) 0.651 3.180 ( 0.350 0.000 0.384) 0.519 3.187 ( -0.862 0.000 0.741) 1.136 3.187 ( -1.251 0.000 1.723) 2.129 3.202 ( 0.129 0.000 0.015) 0.130 3.204 ( -0.061 0.000 0.084) 0.104 3.208 ( -0.071 0.000 0.285) 0.294 3.208 ( -0.236 0.000 0.107) 0.259 3.217 ( -0.053 0.000 0.106) 0.118 3.229 ( 0.465 0.000 0.661) 0.808 3.233 ( 0.164 0.000 -0.567) 0.590 3.262 ( -1.016 0.000 1.326) 1.670 3.269 ( -1.794 0.000 -2.516) 3.090 3.279 ( -1.285 0.000 -0.640) 1.435 3.288 ( -1.824 0.000 0.098) 1.826 3.303 ( -1.366 0.000 -1.149) 1.785 3.448 ( -0.417 0.000 1.894) 1.939 3.462 ( -0.418 0.000 1.180) 1.252 3.474 ( -0.445 0.000 1.050) 1.140 3.484 ( -0.645 0.000 0.245) 0.690 3.489 ( -0.598 0.000 -1.076) 1.231 3.489 ( -0.626 0.000 -1.339) 1.478 3.499 ( -0.620 0.000 -0.685) 0.924 3.508 ( -0.785 0.000 -1.284) 1.505 5.100 ( -0.243 0.000 0.196) 0.313 5.104 ( -0.042 0.000 -0.274) 0.277 5.133 ( -0.251 0.000 -0.006) 0.251 5.133 ( -0.280 0.000 -0.002) 0.280 5.139 ( 0.066 0.000 0.223) 0.232 5.142 ( 0.183 0.000 -0.069) 0.196 5.177 ( -0.477 0.000 0.484) 0.679 5.187 ( -0.321 0.000 -0.420) 0.529 5.611 ( 0.090 0.000 0.570) 0.577 5.621 ( 0.052 0.000 -0.358) 0.361 5.633 ( 0.682 0.000 0.330) 0.757 5.641 ( 0.618 0.000 -0.458) 0.770 5.682 ( -0.624 0.000 0.211) 0.659 5.684 ( -0.667 0.000 0.062) 0.670 5.720 ( -0.174 0.000 0.138) 0.223 5.721 ( -0.257 0.000 0.048) 0.262 7.350 ( 0.544 0.000 0.378) 0.662 7.356 ( 0.445 0.000 0.085) 0.453 7.360 ( 0.415 0.000 -0.415) 0.587 7.361 ( 0.602 0.000 -0.194) 0.633 7.388 ( 0.175 0.000 0.218) 0.279 7.391 ( 0.115 0.000 -0.105) 0.156 7.402 ( 0.562 0.000 0.732) 0.923 7.425 ( 1.004 0.000 -1.871) 2.123 7.765 ( 0.308 0.000 0.254) 0.399 7.772 ( 0.323 0.000 -0.384) 0.502 7.788 ( 0.107 0.000 0.693) 0.701 7.798 ( 0.155 0.000 -0.171) 0.230 7.801 ( -0.048 0.000 -0.085) 0.097 7.804 ( -0.203 0.000 -0.515) 0.554 7.830 ( -1.513 0.000 1.018) 1.824 7.836 ( -0.619 0.000 0.045) 0.620 ======================= Grid point 23 (11/16) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( 4.743 0.000 4.102) 6.270 0.416 ( 4.988 0.000 2.099) 5.411 0.475 ( 4.008 0.000 -0.974) 4.124 0.511 ( 2.534 0.000 0.038) 2.534 0.512 ( 2.003 0.000 -1.118) 2.294 0.517 ( -0.584 0.000 -0.630) 0.858 0.527 ( 0.849 0.000 -0.845) 1.198 0.542 ( 3.725 0.000 -3.025) 4.799 0.584 ( -0.582 0.000 0.964) 1.126 0.612 ( -0.887 0.000 -1.226) 1.513 0.619 ( -2.107 0.000 1.245) 2.448 0.623 ( -1.921 0.000 0.763) 2.067 0.655 ( -1.658 0.000 2.727) 3.191 0.669 ( -0.518 0.000 1.609) 1.691 0.672 ( -0.018 0.000 0.353) 0.353 0.684 ( -0.534 0.000 0.198) 0.570 0.693 ( -0.452 0.000 -0.503) 0.676 0.696 ( 2.047 0.000 1.915) 2.804 0.706 ( -1.384 0.000 0.713) 1.557 0.709 ( -0.279 0.000 0.175) 0.330 0.720 ( -0.544 0.000 1.741) 1.824 0.721 ( -1.856 0.000 -0.292) 1.879 0.726 ( 0.171 0.000 -0.767) 0.785 0.751 ( 0.575 0.000 -0.339) 0.667 0.753 ( 1.598 0.000 -0.320) 1.629 0.759 ( 1.130 0.000 -0.935) 1.466 0.766 ( 0.816 0.000 -1.304) 1.538 0.784 ( 0.624 0.000 -1.812) 1.916 0.791 ( -0.976 0.000 1.894) 2.131 0.813 ( 0.035 0.000 0.301) 0.303 0.820 ( 1.298 0.000 1.889) 2.292 0.826 ( 0.990 0.000 0.225) 1.016 0.828 ( 0.028 0.000 -0.091) 0.095 0.840 ( -0.207 0.000 -0.047) 0.212 0.845 ( -1.359 0.000 1.552) 2.063 0.864 ( -0.437 0.000 0.666) 0.797 0.867 ( 0.921 0.000 0.170) 0.936 0.874 ( -0.461 0.000 -0.735) 0.867 0.888 ( -1.020 0.000 0.528) 1.149 0.911 ( -0.934 0.000 0.014) 0.934 0.928 ( -0.195 0.000 -1.013) 1.032 0.929 ( -0.338 0.000 -0.688) 0.766 0.940 ( 0.050 0.000 1.384) 1.385 0.949 ( 1.161 0.000 1.176) 1.652 0.955 ( 0.696 0.000 0.194) 0.722 0.962 ( -1.820 0.000 -2.290) 2.925 0.989 ( -0.024 0.000 0.349) 0.349 1.000 ( 1.293 0.000 -0.513) 1.391 1.023 ( 2.887 0.000 2.372) 3.736 1.042 ( -0.541 0.000 1.164) 1.284 1.043 ( -0.238 0.000 -0.317) 0.397 1.065 ( 1.259 0.000 -1.831) 2.222 1.073 ( 0.273 0.000 0.149) 0.311 1.074 ( -0.175 0.000 1.098) 1.112 1.087 ( 1.656 0.000 1.296) 2.103 1.115 ( 0.425 0.000 -0.048) 0.427 1.130 ( 0.559 0.000 -0.815) 0.989 1.134 ( -0.766 0.000 -1.932) 2.079 1.144 ( 0.486 0.000 -0.448) 0.661 1.154 ( -0.844 0.000 -0.293) 0.893 1.162 ( -1.461 0.000 1.947) 2.434 1.175 ( -0.140 0.000 1.905) 1.910 1.176 ( 0.409 0.000 3.220) 3.246 1.206 ( 0.960 0.000 -0.724) 1.202 1.216 ( -0.421 0.000 -2.143) 2.184 1.237 ( -0.371 0.000 -2.658) 2.684 1.251 ( 1.129 0.000 0.816) 1.393 1.264 ( 0.905 0.000 0.467) 1.018 1.270 ( 0.951 0.000 -1.068) 1.430 1.277 ( 1.253 0.000 0.084) 1.256 1.297 ( -0.092 0.000 3.054) 3.055 1.300 ( 0.743 0.000 1.044) 1.281 1.331 ( 2.093 0.000 -0.552) 2.165 1.353 ( -1.394 0.000 1.344) 1.936 1.358 ( -0.401 0.000 2.138) 2.175 1.367 ( -0.601 0.000 -0.615) 0.860 1.376 ( -0.315 0.000 -0.177) 0.361 1.402 ( -1.855 0.000 -1.400) 2.324 1.405 ( 1.483 0.000 0.741) 1.658 1.421 ( 0.395 0.000 -0.231) 0.457 1.440 ( 1.086 0.000 0.720) 1.303 1.455 ( -0.914 0.000 0.927) 1.301 1.458 ( 2.342 0.000 -2.388) 3.344 1.465 ( 0.821 0.000 1.259) 1.503 1.477 ( -2.242 0.000 3.396) 4.069 1.510 ( 0.049 0.000 -5.384) 5.384 1.515 ( -1.124 0.000 -2.681) 2.907 1.563 ( -1.528 0.000 -3.083) 3.441 1.590 ( -1.712 0.000 -0.315) 1.741 1.612 ( -0.025 0.000 -2.599) 2.599 1.633 ( -0.093 0.000 -0.534) 0.542 1.640 ( -2.740 0.000 1.003) 2.918 1.644 ( -0.182 0.000 -2.935) 2.941 1.670 ( -1.028 0.000 -1.841) 2.108 1.693 ( -1.726 0.000 0.400) 1.772 1.710 ( -1.214 0.000 -1.603) 2.011 1.721 ( 0.337 0.000 -0.067) 0.344 1.728 ( 1.243 0.000 -1.102) 1.661 1.756 ( 0.170 0.000 1.950) 1.958 1.768 ( -0.091 0.000 0.496) 0.504 1.790 ( -0.081 0.000 0.696) 0.701 1.800 ( 0.048 0.000 -0.356) 0.359 1.813 ( -1.153 0.000 0.806) 1.406 1.820 ( -0.548 0.000 0.050) 0.550 1.831 ( 1.107 0.000 0.211) 1.127 1.841 ( 0.389 0.000 -0.413) 0.567 1.866 ( 1.113 0.000 0.080) 1.115 1.870 ( 0.987 0.000 -0.475) 1.095 1.871 ( -1.224 0.000 -0.346) 1.272 1.882 ( -0.681 0.000 -1.943) 2.059 1.890 ( 0.238 0.000 1.736) 1.752 1.930 ( -0.507 0.000 -1.638) 1.714 1.932 ( -1.486 0.000 2.178) 2.636 1.949 ( -1.973 0.000 0.587) 2.059 1.982 ( -0.289 0.000 -0.887) 0.933 1.988 ( -1.714 0.000 -1.393) 2.209 2.029 ( -1.301 0.000 2.112) 2.481 2.041 ( -1.030 0.000 2.617) 2.812 2.069 ( -1.517 0.000 -0.314) 1.549 2.070 ( -0.287 0.000 1.494) 1.521 2.073 ( -1.364 0.000 -0.994) 1.688 2.097 ( 0.410 0.000 2.568) 2.601 2.107 ( 0.709 0.000 -2.351) 2.456 2.117 ( -0.656 0.000 2.079) 2.180 2.139 ( 0.043 0.000 -1.970) 1.971 2.168 ( 0.675 0.000 -2.365) 2.459 2.173 ( -1.225 0.000 4.046) 4.227 2.235 ( -0.844 0.000 -1.943) 2.118 2.238 ( 1.487 0.000 -0.050) 1.488 2.238 ( 1.439 0.000 -0.209) 1.454 2.252 ( 1.379 0.000 0.129) 1.385 2.253 ( 1.231 0.000 0.025) 1.231 2.487 ( 0.042 0.000 0.764) 0.765 2.498 ( -0.233 0.000 0.499) 0.550 2.499 ( 1.213 0.000 -0.098) 1.217 2.506 ( -0.256 0.000 -0.443) 0.511 2.535 ( 6.495 0.000 0.240) 6.499 2.541 ( 6.770 0.000 -0.257) 6.775 2.591 ( 5.188 0.000 1.585) 5.425 2.613 ( 1.337 0.000 -0.127) 1.343 2.644 ( 0.545 0.000 0.691) 0.880 2.648 ( 0.333 0.000 0.526) 0.623 2.677 ( -0.304 0.000 -0.630) 0.699 2.699 ( 2.569 0.000 -3.073) 4.005 2.804 ( -0.576 0.000 1.095) 1.237 2.823 ( -1.236 0.000 0.255) 1.262 2.838 ( -1.390 0.000 -1.076) 1.757 2.853 ( -2.234 0.000 -1.710) 2.813 2.929 ( -0.545 0.000 0.695) 0.883 2.932 ( 0.451 0.000 0.086) 0.459 2.962 ( -1.170 0.000 1.415) 1.836 2.992 ( -1.334 0.000 -1.682) 2.147 3.028 ( -0.480 0.000 1.487) 1.563 3.041 ( -2.639 0.000 0.212) 2.648 3.054 ( -1.755 0.000 0.047) 1.756 3.074 ( -0.733 0.000 -1.634) 1.790 3.087 ( -0.453 0.000 1.784) 1.841 3.105 ( -2.008 0.000 1.450) 2.476 3.108 ( -1.179 0.000 -0.407) 1.248 3.128 ( 0.008 0.000 -0.178) 0.178 3.164 ( -0.873 0.000 1.146) 1.440 3.167 ( -0.613 0.000 0.803) 1.010 3.180 ( -0.672 0.000 -0.201) 0.701 3.181 ( -0.235 0.000 0.088) 0.251 3.202 ( -0.140 0.000 0.006) 0.140 3.206 ( 0.243 0.000 -0.168) 0.296 3.208 ( 0.092 0.000 0.127) 0.157 3.210 ( -0.256 0.000 0.091) 0.272 3.216 ( -0.153 0.000 -0.194) 0.247 3.233 ( -0.245 0.000 0.495) 0.552 3.238 ( -1.026 0.000 -1.833) 2.101 3.244 ( 0.408 0.000 -0.794) 0.893 3.246 ( -1.343 0.000 0.632) 1.484 3.249 ( -0.586 0.000 1.032) 1.187 3.259 ( -0.840 0.000 -0.486) 0.970 3.270 ( -1.527 0.000 -1.017) 1.834 3.442 ( -0.219 0.000 1.659) 1.673 3.455 ( -0.259 0.000 0.867) 0.905 3.465 ( -0.474 0.000 0.719) 0.861 3.468 ( -0.929 0.000 0.280) 0.970 3.477 ( -0.510 0.000 -0.948) 1.076 3.478 ( -0.423 0.000 -1.397) 1.460 3.487 ( -0.610 0.000 -0.836) 1.035 3.492 ( -0.793 0.000 -0.946) 1.234 5.097 ( -0.005 0.000 0.265) 0.265 5.103 ( -0.061 0.000 -0.356) 0.361 5.124 ( -0.684 0.000 0.049) 0.686 5.124 ( -0.671 0.000 0.020) 0.671 5.143 ( 0.315 0.000 0.227) 0.388 5.148 ( 0.350 0.000 -0.234) 0.421 5.167 ( -0.515 0.000 0.510) 0.725 5.177 ( -0.636 0.000 -0.462) 0.786 5.616 ( 0.493 0.000 0.462) 0.675 5.625 ( 0.407 0.000 -0.356) 0.541 5.649 ( 0.956 0.000 0.257) 0.990 5.656 ( 0.797 0.000 -0.368) 0.878 5.667 ( -0.855 0.000 0.212) 0.880 5.670 ( -0.741 0.000 0.017) 0.741 5.711 ( -0.764 0.000 0.112) 0.772 5.712 ( -0.737 0.000 0.081) 0.742 7.364 ( 0.865 0.000 0.212) 0.891 7.367 ( 0.653 0.000 0.085) 0.658 7.370 ( 0.602 0.000 -0.141) 0.619 7.374 ( 0.682 0.000 -0.286) 0.739 7.393 ( 0.364 0.000 0.065) 0.369 7.394 ( 0.205 0.000 -0.030) 0.207 7.408 ( 0.083 0.000 0.731) 0.736 7.428 ( -0.518 0.000 -1.150) 1.261 7.773 ( 0.458 0.000 0.276) 0.535 7.780 ( 0.449 0.000 -0.367) 0.580 7.789 ( 0.040 0.000 0.561) 0.562 7.799 ( -0.298 0.000 -0.341) 0.453 7.800 ( -0.053 0.000 0.031) 0.061 7.802 ( 0.283 0.000 -0.248) 0.377 7.811 ( -0.574 0.000 0.904) 1.071 7.825 ( -0.517 0.000 -0.474) 0.701 ======================= Grid point 24 (12/16) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 3.626 0.000 2.335) 4.313 0.492 ( 3.097 0.000 -1.249) 3.339 0.502 ( -1.519 0.000 0.936) 1.784 0.526 ( -0.623 0.000 -1.051) 1.221 0.545 ( 3.439 0.000 1.049) 3.595 0.559 ( 1.994 0.000 -0.365) 2.027 0.576 ( 1.548 0.000 1.305) 2.025 0.584 ( -1.460 0.000 0.391) 1.512 0.584 ( -0.076 0.000 1.355) 1.357 0.597 ( 1.578 0.000 0.126) 1.583 0.599 ( 1.184 0.000 -0.061) 1.186 0.616 ( 0.313 0.000 -0.050) 0.317 0.618 ( -2.054 0.000 2.012) 2.875 0.634 ( -2.750 0.000 0.295) 2.766 0.642 ( -0.131 0.000 -1.374) 1.380 0.657 ( -1.316 0.000 -1.012) 1.661 0.682 ( -0.239 0.000 0.180) 0.299 0.690 ( -0.425 0.000 -0.565) 0.707 0.695 ( -0.892 0.000 0.400) 0.977 0.709 ( -0.983 0.000 -0.534) 1.119 0.715 ( 1.450 0.000 -0.400) 1.504 0.716 ( 0.222 0.000 -0.498) 0.545 0.738 ( -1.288 0.000 0.667) 1.450 0.745 ( -1.197 0.000 0.126) 1.203 0.755 ( 1.294 0.000 1.358) 1.876 0.776 ( -0.513 0.000 -0.206) 0.553 0.783 ( 0.562 0.000 -0.642) 0.853 0.784 ( 0.206 0.000 -1.467) 1.482 0.799 ( 2.259 0.000 1.217) 2.567 0.808 ( -0.737 0.000 0.089) 0.742 0.819 ( -0.674 0.000 1.931) 2.046 0.829 ( -0.677 0.000 0.583) 0.893 0.830 ( 0.017 0.000 1.314) 1.314 0.841 ( -0.438 0.000 0.143) 0.461 0.845 ( -0.513 0.000 -0.257) 0.574 0.849 ( 1.150 0.000 0.228) 1.172 0.852 ( -2.037 0.000 -0.244) 2.051 0.875 ( -1.427 0.000 1.095) 1.799 0.884 ( 1.026 0.000 -0.972) 1.413 0.898 ( 0.545 0.000 1.449) 1.548 0.917 ( -1.128 0.000 -1.320) 1.737 0.926 ( -1.223 0.000 -0.053) 1.225 0.942 ( 0.888 0.000 -1.668) 1.890 0.945 ( 0.570 0.000 -1.133) 1.268 0.965 ( 0.583 0.000 1.519) 1.627 0.981 ( -0.785 0.000 1.223) 1.453 0.985 ( 1.952 0.000 0.644) 2.056 1.011 ( -0.714 0.000 -1.545) 1.702 1.047 ( 1.083 0.000 2.631) 2.845 1.051 ( 1.507 0.000 1.654) 2.237 1.062 ( 0.396 0.000 1.174) 1.239 1.070 ( -0.677 0.000 -0.040) 0.678 1.071 ( 0.187 0.000 0.697) 0.722 1.078 ( 0.259 0.000 -0.176) 0.313 1.088 ( -1.195 0.000 -0.034) 1.196 1.092 ( -1.418 0.000 -0.294) 1.448 1.130 ( 0.176 0.000 1.750) 1.759 1.141 ( -0.736 0.000 0.875) 1.143 1.147 ( 1.025 0.000 0.302) 1.068 1.150 ( 1.566 0.000 1.565) 2.214 1.182 ( 1.230 0.000 -0.286) 1.263 1.187 ( 0.520 0.000 0.884) 1.025 1.188 ( 0.510 0.000 -0.982) 1.107 1.202 ( -0.937 0.000 -3.034) 3.176 1.229 ( 1.562 0.000 -0.656) 1.694 1.237 ( 1.313 0.000 -1.394) 1.915 1.256 ( -0.757 0.000 -0.262) 0.801 1.271 ( -0.635 0.000 -1.367) 1.507 1.288 ( -0.212 0.000 3.552) 3.559 1.294 ( -0.341 0.000 2.553) 2.576 1.307 ( 2.265 0.000 -0.965) 2.462 1.313 ( 0.868 0.000 -0.336) 0.931 1.330 ( -0.800 0.000 1.202) 1.444 1.342 ( -1.409 0.000 -0.738) 1.591 1.358 ( 0.233 0.000 -1.553) 1.570 1.359 ( 0.967 0.000 2.465) 2.648 1.369 ( -0.834 0.000 -0.912) 1.236 1.387 ( 1.466 0.000 -0.666) 1.610 1.404 ( -3.300 0.000 2.809) 4.334 1.416 ( -1.110 0.000 -0.323) 1.156 1.432 ( 0.936 0.000 1.262) 1.571 1.447 ( -0.858 0.000 1.539) 1.762 1.473 ( 1.257 0.000 0.909) 1.552 1.480 ( 0.510 0.000 1.028) 1.148 1.488 ( 0.362 0.000 -1.121) 1.178 1.496 ( -0.764 0.000 -1.496) 1.679 1.523 ( 1.402 0.000 -6.318) 6.472 1.544 ( -0.793 0.000 -5.350) 5.408 1.576 ( 0.153 0.000 1.096) 1.107 1.594 ( -1.831 0.000 1.755) 2.536 1.625 ( 1.070 0.000 -3.585) 3.741 1.639 ( 0.719 0.000 0.037) 0.720 1.642 ( -0.281 0.000 -1.844) 1.865 1.651 ( -0.190 0.000 -2.429) 2.436 1.660 ( -1.542 0.000 0.300) 1.571 1.677 ( -1.997 0.000 -1.922) 2.771 1.738 ( 1.105 0.000 0.733) 1.326 1.751 ( 0.976 0.000 -0.531) 1.111 1.755 ( -0.498 0.000 1.547) 1.625 1.763 ( -0.463 0.000 0.206) 0.507 1.786 ( 0.083 0.000 0.978) 0.981 1.796 ( -0.739 0.000 0.103) 0.747 1.800 ( 0.038 0.000 -0.314) 0.317 1.805 ( -0.638 0.000 -0.400) 0.753 1.848 ( 0.327 0.000 0.737) 0.807 1.857 ( 1.558 0.000 -0.212) 1.572 1.861 ( -0.791 0.000 0.810) 1.133 1.868 ( 0.502 0.000 0.386) 0.633 1.875 ( -0.182 0.000 -1.467) 1.478 1.889 ( -0.813 0.000 0.017) 0.814 1.892 ( 0.797 0.000 -1.166) 1.412 1.907 ( -1.412 0.000 -1.484) 2.049 1.924 ( 0.971 0.000 0.517) 1.100 1.927 ( 0.323 0.000 0.268) 0.419 1.954 ( -1.824 0.000 -0.466) 1.883 1.960 ( -2.014 0.000 -1.087) 2.289 2.011 ( -0.131 0.000 1.762) 1.767 2.022 ( -1.243 0.000 1.841) 2.222 2.051 ( -0.316 0.000 -1.620) 1.651 2.054 ( -0.648 0.000 -1.409) 1.551 2.079 ( 0.937 0.000 2.487) 2.658 2.093 ( -0.524 0.000 2.464) 2.519 2.122 ( 0.965 0.000 3.556) 3.685 2.123 ( 0.803 0.000 -1.670) 1.853 2.134 ( -0.418 0.000 -1.427) 1.487 2.146 ( -1.418 0.000 4.077) 4.316 2.187 ( 1.278 0.000 -2.662) 2.953 2.212 ( -1.299 0.000 -2.323) 2.661 2.265 ( 0.949 0.000 -0.060) 0.951 2.265 ( 1.010 0.000 -0.047) 1.011 2.270 ( 0.388 0.000 0.061) 0.393 2.271 ( 0.407 0.000 0.016) 0.408 2.487 ( 0.080 0.000 0.749) 0.753 2.492 ( -0.349 0.000 0.817) 0.889 2.502 ( 0.147 0.000 -0.621) 0.638 2.507 ( -0.218 0.000 -0.605) 0.643 2.624 ( 2.367 0.000 0.379) 2.397 2.635 ( 2.859 0.000 -0.636) 2.929 2.637 ( 0.892 0.000 1.145) 1.452 2.656 ( 1.720 0.000 0.217) 1.734 2.660 ( 1.468 0.000 -0.011) 1.468 2.663 ( 0.026 0.000 -0.878) 0.879 2.680 ( -0.034 0.000 1.119) 1.120 2.707 ( -2.613 0.000 -1.097) 2.834 2.821 ( 2.608 0.000 0.638) 2.685 2.832 ( 4.130 0.000 0.406) 4.150 2.859 ( 3.752 0.000 -1.902) 4.207 2.861 ( 3.914 0.000 -1.126) 4.073 2.896 ( -3.630 0.000 0.778) 3.713 2.914 ( -2.474 0.000 -0.626) 2.552 2.952 ( -5.420 0.000 0.422) 5.436 2.962 ( -5.532 0.000 -0.448) 5.550 2.975 ( 2.058 0.000 0.474) 2.111 2.983 ( 0.841 0.000 -0.490) 0.973 3.021 ( -2.278 0.000 0.808) 2.417 3.033 ( -3.223 0.000 -0.323) 3.239 3.079 ( 0.420 0.000 1.852) 1.899 3.091 ( -0.558 0.000 2.217) 2.286 3.111 ( 0.663 0.000 -0.940) 1.150 3.122 ( -0.472 0.000 -0.427) 0.636 3.158 ( 0.167 0.000 0.687) 0.707 3.166 ( 0.399 0.000 -0.065) 0.404 3.169 ( -0.970 0.000 0.118) 0.978 3.173 ( -0.226 0.000 -0.355) 0.421 3.196 ( -0.142 0.000 0.890) 0.901 3.200 ( -0.267 0.000 0.406) 0.486 3.206 ( -0.088 0.000 -0.178) 0.199 3.209 ( -0.287 0.000 -0.097) 0.303 3.214 ( 0.205 0.000 0.077) 0.219 3.223 ( -0.693 0.000 0.571) 0.898 3.226 ( 0.220 0.000 -1.288) 1.307 3.239 ( -0.825 0.000 -0.870) 1.199 3.244 ( 0.478 0.000 0.378) 0.610 3.249 ( -0.025 0.000 0.469) 0.470 3.255 ( 0.189 0.000 -0.740) 0.763 3.258 ( -0.114 0.000 -0.525) 0.537 3.442 ( 0.255 0.000 1.361) 1.385 3.451 ( -0.762 0.000 0.823) 1.121 3.453 ( 0.068 0.000 0.824) 0.827 3.457 ( -0.346 0.000 0.746) 0.823 3.473 ( 0.087 0.000 -0.941) 0.945 3.474 ( -0.019 0.000 -1.540) 1.540 3.477 ( -0.375 0.000 -1.223) 1.279 3.479 ( -0.552 0.000 -0.881) 1.039 5.100 ( 0.379 0.000 0.164) 0.413 5.104 ( 0.169 0.000 -0.170) 0.240 5.111 ( -0.680 0.000 0.047) 0.681 5.111 ( -0.578 0.000 0.013) 0.578 5.151 ( 0.558 0.000 0.101) 0.567 5.154 ( 0.249 0.000 -0.122) 0.277 5.159 ( -0.326 0.000 0.239) 0.404 5.164 ( -0.742 0.000 -0.230) 0.777 5.629 ( 0.873 0.000 0.342) 0.938 5.636 ( 0.732 0.000 -0.277) 0.783 5.647 ( -0.994 0.000 0.209) 1.016 5.651 ( -0.856 0.000 -0.151) 0.870 5.671 ( 1.137 0.000 0.254) 1.165 5.676 ( 1.004 0.000 -0.172) 1.018 5.693 ( -1.134 0.000 0.156) 1.145 5.695 ( -1.008 0.000 -0.028) 1.008 7.378 ( 0.373 0.000 0.151) 0.402 7.379 ( 0.275 0.000 0.038) 0.278 7.379 ( 0.627 0.000 -0.033) 0.628 7.383 ( 0.211 0.000 -0.240) 0.320 7.399 ( 0.300 0.000 0.102) 0.317 7.401 ( 0.476 0.000 -0.084) 0.483 7.405 ( -0.335 0.000 0.359) 0.491 7.414 ( -0.831 0.000 -0.405) 0.924 7.781 ( 0.414 0.000 0.286) 0.503 7.788 ( -0.224 0.000 0.337) 0.405 7.788 ( 0.364 0.000 -0.302) 0.473 7.794 ( -0.292 0.000 -0.256) 0.388 7.800 ( 0.120 0.000 0.333) 0.354 7.804 ( -0.246 0.000 0.592) 0.641 7.809 ( 0.385 0.000 -0.434) 0.580 7.816 ( -0.416 0.000 -0.558) 0.696 ======================= Grid point 28 (13/16) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.289 ( 0.000 7.161 6.152) 9.440 0.307 ( 0.000 6.277 6.654) 9.148 0.412 ( 0.000 1.561 -4.195) 4.476 0.432 ( 0.000 -3.203 -1.524) 3.547 0.461 ( 0.000 -3.072 -1.747) 3.534 0.463 ( 0.000 -3.969 -1.327) 4.184 0.493 ( 0.000 -3.124 -2.221) 3.833 0.515 ( 0.000 -2.682 -1.129) 2.910 0.573 ( 0.000 4.158 9.288) 10.176 0.591 ( 0.000 0.705 0.547) 0.892 0.595 ( 0.000 1.394 -0.523) 1.489 0.631 ( 0.000 -2.446 2.333) 3.380 0.653 ( 0.000 2.419 2.253) 3.306 0.656 ( 0.000 -0.952 -0.160) 0.965 0.662 ( 0.000 -0.676 1.198) 1.376 0.684 ( 0.000 -0.699 -0.662) 0.963 0.692 ( 0.000 0.507 1.385) 1.474 0.698 ( 0.000 0.245 -0.016) 0.246 0.701 ( 0.000 -0.171 -0.148) 0.226 0.715 ( 0.000 -1.141 -0.001) 1.141 0.725 ( 0.000 -0.142 -1.152) 1.161 0.729 ( 0.000 0.287 0.622) 0.685 0.738 ( 0.000 -1.298 0.902) 1.581 0.741 ( 0.000 1.795 -3.018) 3.512 0.765 ( 0.000 0.199 1.549) 1.562 0.778 ( 0.000 -0.918 -0.898) 1.284 0.801 ( 0.000 0.779 -0.841) 1.146 0.803 ( 0.000 0.315 -0.780) 0.841 0.806 ( 0.000 0.933 0.130) 0.942 0.811 ( 0.000 0.729 -0.257) 0.773 0.833 ( 0.000 -0.973 0.498) 1.093 0.838 ( 0.000 1.760 0.146) 1.767 0.843 ( 0.000 3.658 -0.066) 3.658 0.846 ( 0.000 -2.956 -0.379) 2.980 0.860 ( 0.000 0.586 1.087) 1.235 0.862 ( 0.000 0.982 0.072) 0.985 0.865 ( 0.000 1.257 0.784) 1.482 0.887 ( 0.000 0.411 -1.443) 1.501 0.889 ( 0.000 -1.165 0.820) 1.425 0.903 ( 0.000 -1.728 0.293) 1.753 0.908 ( 0.000 -1.215 1.613) 2.019 0.915 ( 0.000 -0.884 -1.104) 1.415 0.930 ( 0.000 -1.097 -1.005) 1.488 0.940 ( 0.000 -1.269 -0.980) 1.603 0.947 ( 0.000 0.879 -0.284) 0.923 0.972 ( 0.000 0.699 0.778) 1.046 0.977 ( 0.000 -2.244 1.837) 2.900 0.981 ( 0.000 0.354 -3.601) 3.619 0.994 ( 0.000 -1.115 0.907) 1.437 0.996 ( 0.000 -2.024 1.082) 2.296 1.014 ( 0.000 -0.588 -0.696) 0.911 1.023 ( 0.000 1.184 0.053) 1.186 1.029 ( 0.000 -0.593 -1.739) 1.837 1.040 ( 0.000 -1.466 1.118) 1.844 1.075 ( 0.000 1.491 -4.142) 4.402 1.097 ( 0.000 1.972 1.207) 2.312 1.100 ( 0.000 1.259 2.360) 2.675 1.122 ( 0.000 0.990 -0.832) 1.293 1.131 ( 0.000 -2.079 0.814) 2.233 1.154 ( 0.000 -2.049 -1.659) 2.636 1.177 ( 0.000 0.415 0.061) 0.420 1.185 ( 0.000 0.565 -1.666) 1.759 1.188 ( 0.000 -0.674 1.641) 1.774 1.204 ( 0.000 -1.829 -0.471) 1.888 1.204 ( 0.000 -1.388 0.350) 1.431 1.206 ( 0.000 -0.911 0.422) 1.004 1.209 ( 0.000 0.296 -0.526) 0.603 1.237 ( 0.000 -1.838 -1.121) 2.153 1.269 ( 0.000 1.687 1.512) 2.265 1.289 ( 0.000 1.007 -0.228) 1.033 1.298 ( 0.000 -0.288 2.088) 2.108 1.301 ( 0.000 0.809 0.488) 0.945 1.330 ( 0.000 -0.165 0.301) 0.343 1.349 ( 0.000 0.135 2.159) 2.164 1.361 ( 0.000 0.762 -0.553) 0.941 1.364 ( 0.000 -0.413 2.043) 2.084 1.387 ( 0.000 1.647 1.434) 2.184 1.406 ( 0.000 1.546 0.314) 1.578 1.410 ( 0.000 0.441 1.640) 1.698 1.429 ( 0.000 -0.675 -0.361) 0.765 1.448 ( 0.000 2.783 0.538) 2.834 1.449 ( 0.000 -0.007 0.691) 0.691 1.467 ( 0.000 -1.705 3.539) 3.929 1.493 ( 0.000 -1.438 1.105) 1.813 1.519 ( 0.000 4.627 -5.810) 7.427 1.540 ( 0.000 1.475 -4.250) 4.499 1.562 ( 0.000 -0.111 -3.354) 3.356 1.593 ( 0.000 -1.332 -3.697) 3.930 1.622 ( 0.000 -1.426 -0.121) 1.431 1.627 ( 0.000 -1.699 -3.632) 4.010 1.634 ( 0.000 0.230 -3.317) 3.325 1.652 ( 0.000 -1.526 -3.028) 3.391 1.706 ( 0.000 0.756 0.979) 1.237 1.712 ( 0.000 0.751 -0.100) 0.758 1.719 ( 0.000 0.449 0.248) 0.513 1.733 ( 0.000 -0.428 -0.541) 0.690 1.744 ( 0.000 0.209 1.515) 1.529 1.749 ( 0.000 1.091 0.725) 1.310 1.762 ( 0.000 0.557 -0.317) 0.641 1.766 ( 0.000 -0.009 -0.285) 0.286 1.781 ( 0.000 -0.141 0.165) 0.217 1.783 ( 0.000 -0.434 0.416) 0.601 1.786 ( 0.000 0.164 0.103) 0.194 1.787 ( 0.000 -0.556 0.369) 0.667 1.833 ( 0.000 0.492 0.427) 0.652 1.841 ( 0.000 1.122 0.052) 1.123 1.842 ( 0.000 -0.521 0.517) 0.734 1.857 ( 0.000 -0.510 -0.858) 0.998 1.867 ( 0.000 2.349 1.107) 2.597 1.908 ( 0.000 1.937 -2.913) 3.498 1.921 ( 0.000 -2.223 0.597) 2.302 1.943 ( 0.000 -0.716 -1.600) 1.754 1.975 ( 0.000 0.496 1.880) 1.945 1.999 ( 0.000 -1.395 2.468) 2.835 2.022 ( 0.000 0.897 -2.178) 2.355 2.026 ( 0.000 0.313 0.543) 0.627 2.052 ( 0.000 0.192 2.636) 2.643 2.064 ( 0.000 -0.815 2.881) 2.995 2.075 ( 0.000 -0.032 -0.534) 0.535 2.078 ( 0.000 -0.793 0.240) 0.828 2.081 ( 0.000 -1.133 -0.408) 1.204 2.087 ( 0.000 -1.304 0.312) 1.341 2.119 ( 0.000 0.956 -1.761) 2.004 2.134 ( 0.000 -0.382 -2.371) 2.402 2.157 ( 0.000 1.317 0.908) 1.600 2.170 ( 0.000 2.219 -0.091) 2.221 2.181 ( 0.000 -1.006 0.807) 1.290 2.197 ( 0.000 3.319 1.047) 3.480 2.198 ( 0.000 -0.754 -0.838) 1.127 2.215 ( 0.000 3.011 -0.371) 3.034 2.270 ( 0.000 -3.107 2.772) 4.164 2.305 ( 0.000 -5.235 0.006) 5.235 2.338 ( 0.000 0.787 0.887) 1.186 2.358 ( 0.000 -1.118 0.819) 1.386 2.362 ( 0.000 0.408 -1.251) 1.316 2.374 ( 0.000 -1.349 -0.199) 1.363 2.504 ( 0.000 0.220 0.435) 0.487 2.507 ( 0.000 0.215 0.987) 1.010 2.513 ( 0.000 -0.202 -0.386) 0.435 2.519 ( 0.000 -1.060 -0.086) 1.063 2.653 ( 0.000 -0.199 1.008) 1.027 2.659 ( 0.000 -1.111 1.666) 2.002 2.672 ( 0.000 0.391 -0.843) 0.929 2.679 ( 0.000 -0.403 -0.404) 0.571 2.880 ( 0.000 2.142 2.315) 3.153 2.890 ( 0.000 2.621 0.853) 2.757 2.900 ( 0.000 -0.168 2.914) 2.919 2.922 ( 0.000 3.537 -0.184) 3.541 2.944 ( 0.000 -2.137 -0.408) 2.176 2.961 ( 0.000 2.419 -3.582) 4.322 2.975 ( 0.000 -0.190 -0.847) 0.868 2.992 ( 0.000 -2.536 -1.382) 2.888 3.027 ( 0.000 0.816 1.257) 1.499 3.059 ( 0.000 -2.113 2.217) 3.063 3.068 ( 0.000 1.871 -2.460) 3.091 3.088 ( 0.000 1.406 0.915) 1.678 3.107 ( 0.000 -0.355 -0.424) 0.553 3.137 ( 0.000 -2.048 2.857) 3.515 3.145 ( 0.000 1.809 -2.674) 3.228 3.172 ( 0.000 0.315 1.537) 1.569 3.175 ( 0.000 -0.789 0.462) 0.914 3.176 ( 0.000 0.104 1.220) 1.225 3.182 ( 0.000 -0.594 0.210) 0.630 3.190 ( 0.000 -0.951 -1.073) 1.433 3.198 ( 0.000 0.248 -1.072) 1.100 3.203 ( 0.000 0.485 -0.980) 1.093 3.206 ( 0.000 -0.298 -1.390) 1.422 3.210 ( 0.000 -1.066 -1.574) 1.901 3.224 ( 0.000 1.251 1.221) 1.748 3.245 ( 0.000 1.071 1.171) 1.587 3.249 ( 0.000 0.472 -1.388) 1.466 3.258 ( 0.000 -1.366 1.270) 1.866 3.288 ( 0.000 -0.210 -1.180) 1.198 3.296 ( 0.000 -0.819 0.199) 0.843 3.312 ( 0.000 0.530 -2.683) 2.735 3.316 ( 0.000 0.507 -2.038) 2.100 3.458 ( 0.000 0.375 2.111) 2.144 3.466 ( 0.000 -0.354 1.780) 1.815 3.477 ( 0.000 0.256 0.633) 0.683 3.486 ( 0.000 -0.429 0.103) 0.441 3.501 ( 0.000 0.328 -0.776) 0.843 3.503 ( 0.000 0.335 -0.835) 0.900 3.507 ( 0.000 0.236 -1.181) 1.204 3.515 ( 0.000 -0.218 -1.393) 1.410 5.108 ( 0.000 0.441 0.142) 0.463 5.110 ( 0.000 0.399 -0.045) 0.402 5.120 ( 0.000 -0.704 0.134) 0.716 5.121 ( 0.000 -0.684 0.002) 0.684 5.157 ( 0.000 0.978 0.186) 0.996 5.161 ( 0.000 1.120 -0.134) 1.128 5.174 ( 0.000 -0.682 0.321) 0.753 5.181 ( 0.000 -0.805 -0.275) 0.851 5.615 ( 0.000 0.395 0.653) 0.764 5.624 ( 0.000 -0.365 0.501) 0.620 5.625 ( 0.000 0.380 -0.330) 0.503 5.633 ( 0.000 -0.249 -0.380) 0.454 5.698 ( 0.000 0.792 0.082) 0.796 5.699 ( 0.000 0.745 0.007) 0.745 5.714 ( 0.000 -0.662 0.119) 0.673 5.715 ( 0.000 -0.680 -0.037) 0.681 7.346 ( 0.000 0.130 0.377) 0.399 7.350 ( 0.000 -0.215 0.203) 0.295 7.354 ( 0.000 0.002 -0.235) 0.235 7.355 ( 0.000 -0.058 -0.469) 0.473 7.390 ( 0.000 0.123 0.468) 0.484 7.392 ( 0.000 -0.047 0.417) 0.419 7.401 ( 0.000 0.195 -0.604) 0.635 7.401 ( 0.000 0.147 -0.496) 0.517 7.768 ( 0.000 0.523 0.170) 0.550 7.773 ( 0.000 0.317 -0.267) 0.415 7.780 ( 0.000 -0.457 0.184) 0.493 7.783 ( 0.000 -0.826 -0.106) 0.833 7.806 ( 0.000 0.596 0.825) 1.018 7.822 ( 0.000 -1.058 1.468) 1.810 7.826 ( 0.000 1.169 -0.978) 1.524 7.848 ( 0.000 -0.856 -1.154) 1.437 ======================= Grid point 29 (14/16) ======================= q-point: ( 0.14 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.294 ( 2.510 3.149 7.135) 8.193 0.362 ( 2.902 3.963 4.963) 6.983 0.403 ( -0.152 -3.609 2.600) 4.451 0.433 ( 1.057 0.671 -5.031) 5.184 0.473 ( 0.727 -1.129 -3.971) 4.192 0.484 ( 1.894 -0.731 -1.785) 2.703 0.507 ( 2.091 -3.786 -0.645) 4.373 0.531 ( 1.000 -2.264 -0.870) 2.623 0.589 ( -0.442 0.456 0.340) 0.721 0.602 ( -0.015 -0.030 -0.374) 0.376 0.620 ( 0.644 -0.280 2.766) 2.854 0.632 ( -2.164 -1.256 1.067) 2.720 0.637 ( 2.630 1.188 3.104) 4.239 0.642 ( 0.337 0.148 1.449) 1.495 0.661 ( -1.177 -0.372 1.260) 1.764 0.676 ( -0.827 -0.775 -0.646) 1.305 0.685 ( -0.172 -0.044 -0.520) 0.549 0.695 ( 0.645 -0.331 0.630) 0.961 0.707 ( 1.170 0.186 -0.264) 1.214 0.717 ( 0.896 0.410 -1.051) 1.441 0.730 ( 1.667 1.572 0.323) 2.314 0.743 ( -0.348 0.472 -0.031) 0.588 0.752 ( 0.950 -0.188 0.743) 1.220 0.757 ( 0.777 1.188 -0.707) 1.586 0.766 ( 0.544 0.218 0.664) 0.885 0.772 ( 0.492 1.492 1.361) 2.078 0.787 ( -1.004 0.872 0.213) 1.347 0.795 ( -0.998 1.020 -0.174) 1.438 0.798 ( -1.201 2.546 -0.063) 2.815 0.822 ( -0.325 0.431 -0.275) 0.606 0.825 ( -0.878 2.183 0.027) 2.353 0.831 ( -0.164 0.024 0.553) 0.578 0.838 ( -0.569 -0.371 -0.635) 0.930 0.847 ( -0.947 -0.303 1.603) 1.887 0.856 ( 0.569 -1.940 -0.642) 2.121 0.865 ( 0.229 1.046 0.238) 1.097 0.869 ( -1.064 -0.296 0.108) 1.109 0.879 ( 0.111 -0.929 -0.617) 1.121 0.889 ( -0.269 -0.822 1.074) 1.379 0.895 ( -0.479 -0.166 -0.276) 0.577 0.908 ( 1.227 -1.790 -1.176) 2.468 0.916 ( -0.088 0.110 -0.173) 0.223 0.923 ( 0.267 -1.326 0.317) 1.389 0.932 ( -0.254 -0.948 -0.150) 0.992 0.959 ( 1.130 1.357 0.054) 1.767 0.983 ( 0.699 -0.631 0.636) 1.136 0.986 ( 1.075 -0.173 1.034) 1.502 0.993 ( 0.996 0.749 -2.030) 2.382 1.002 ( 0.218 -0.524 0.005) 0.567 1.007 ( 1.799 -1.661 0.402) 2.481 1.023 ( 0.834 -0.425 -0.612) 1.118 1.045 ( 1.149 -1.290 -0.556) 1.815 1.054 ( 2.008 -1.453 1.568) 2.933 1.059 ( 1.112 -0.701 1.130) 1.733 1.082 ( 0.344 2.634 -0.188) 2.663 1.093 ( 0.702 1.904 -1.660) 2.622 1.115 ( -0.442 0.720 -1.239) 1.500 1.127 ( 1.438 0.725 0.342) 1.647 1.136 ( -0.372 -1.527 0.187) 1.583 1.150 ( -0.260 -2.358 -1.042) 2.591 1.172 ( -0.368 -0.192 0.141) 0.439 1.176 ( -0.499 -0.201 1.456) 1.552 1.185 ( -0.143 0.167 -0.819) 0.848 1.196 ( -0.135 0.191 0.680) 0.719 1.210 ( 1.179 -1.284 0.151) 1.750 1.215 ( -0.069 -1.979 -0.296) 2.002 1.229 ( 0.586 -0.421 -1.424) 1.596 1.242 ( 0.371 -0.523 -1.702) 1.819 1.257 ( -0.275 0.864 2.310) 2.481 1.278 ( -1.084 -0.085 0.751) 1.322 1.289 ( -0.010 0.043 0.186) 0.191 1.298 ( -0.191 0.070 0.759) 0.785 1.327 ( -0.312 1.125 1.734) 2.090 1.343 ( 0.401 0.707 1.858) 2.028 1.372 ( 0.462 -0.703 1.561) 1.773 1.380 ( 0.148 1.391 0.307) 1.432 1.388 ( 0.905 0.193 0.614) 1.110 1.404 ( -0.106 1.013 0.929) 1.379 1.412 ( 0.120 0.109 1.084) 1.096 1.432 ( -0.519 0.916 0.406) 1.128 1.433 ( -0.252 1.380 -0.779) 1.604 1.443 ( -0.752 -0.342 0.844) 1.181 1.465 ( -0.065 -0.987 1.966) 2.201 1.476 ( -1.524 -1.804 0.968) 2.552 1.502 ( -1.066 3.692 -3.613) 5.275 1.545 ( -0.223 1.350 -4.190) 4.408 1.550 ( -0.814 0.558 -3.256) 3.402 1.573 ( -1.991 -2.485 -4.268) 5.325 1.613 ( -1.060 -0.562 -0.586) 1.335 1.620 ( -0.389 -0.618 -1.267) 1.462 1.625 ( -0.674 -0.160 -1.952) 2.071 1.641 ( -0.718 -1.349 -3.447) 3.771 1.688 ( -1.338 0.123 0.360) 1.391 1.693 ( -2.109 0.089 -0.113) 2.114 1.702 ( -1.173 0.317 -0.810) 1.461 1.708 ( -0.790 0.081 -1.099) 1.355 1.736 ( -1.000 0.963 1.137) 1.795 1.752 ( -0.742 0.616 0.322) 1.017 1.763 ( 0.119 -0.559 0.928) 1.090 1.769 ( 0.109 -0.321 0.649) 0.732 1.789 ( 0.999 0.636 0.095) 1.188 1.791 ( 0.704 0.379 -0.077) 0.803 1.804 ( 1.418 -0.151 0.362) 1.471 1.814 ( 1.392 -0.525 -1.030) 1.809 1.833 ( -0.048 -0.087 0.903) 0.908 1.835 ( -0.082 0.118 0.810) 0.822 1.853 ( 0.513 0.527 -0.994) 1.237 1.862 ( 0.150 0.232 -1.190) 1.221 1.876 ( 0.887 1.438 1.442) 2.221 1.914 ( -0.725 -0.750 0.849) 1.345 1.915 ( 0.472 1.400 -2.070) 2.543 1.940 ( -0.736 0.393 -1.147) 1.418 1.965 ( -0.237 -0.922 0.202) 0.973 1.970 ( -2.575 0.506 1.016) 2.814 1.987 ( -2.030 -0.440 0.293) 2.097 2.003 ( -2.112 -0.839 -0.858) 2.429 2.042 ( -0.603 0.310 1.828) 1.950 2.057 ( -0.701 -1.186 1.324) 1.911 2.067 ( -1.050 -0.168 0.912) 1.401 2.074 ( -0.300 -0.625 1.653) 1.792 2.086 ( 0.488 0.085 1.968) 2.029 2.098 ( 0.485 -0.900 1.156) 1.543 2.133 ( -0.112 1.101 -1.568) 1.919 2.136 ( 0.426 0.396 -1.922) 2.008 2.156 ( -0.743 1.494 0.158) 1.676 2.173 ( -0.160 1.079 0.229) 1.114 2.179 ( 0.332 0.793 1.245) 1.513 2.207 ( 1.404 -0.679 -0.097) 1.562 2.213 ( 1.077 -0.299 -0.291) 1.155 2.220 ( 0.472 0.953 -0.299) 1.105 2.239 ( -1.031 -0.873 0.374) 1.402 2.260 ( -1.906 -1.544 -0.945) 2.629 2.413 ( 5.496 -0.006 0.624) 5.531 2.417 ( 5.863 -0.389 1.794) 6.144 2.429 ( 5.907 1.060 -0.719) 6.044 2.465 ( 5.138 -2.117 -2.374) 6.043 2.505 ( 0.221 0.567 0.433) 0.747 2.511 ( 0.013 -0.178 0.105) 0.207 2.515 ( 1.055 -0.800 0.435) 1.394 2.528 ( 1.861 -1.489 -0.623) 2.464 2.644 ( -0.617 -0.018 1.054) 1.222 2.652 ( -0.567 -0.769 1.293) 1.608 2.661 ( -0.819 0.357 -0.269) 0.933 2.674 ( -0.486 -0.708 -0.619) 1.058 2.858 ( -2.127 1.810 2.039) 3.458 2.875 ( -1.974 0.378 1.911) 2.773 2.890 ( -0.726 2.059 -0.501) 2.240 2.920 ( -2.427 1.079 -1.809) 3.214 2.934 ( 0.457 1.590 -0.056) 1.655 2.956 ( -0.294 1.640 -1.628) 2.329 2.973 ( -0.340 -0.807 0.682) 1.110 2.993 ( -0.093 -1.842 -0.997) 2.096 3.027 ( 0.173 0.500 0.998) 1.130 3.050 ( -0.817 -1.716 1.713) 2.558 3.058 ( -0.470 0.824 -1.695) 1.942 3.080 ( -1.155 -0.200 -0.522) 1.284 3.104 ( -0.107 0.523 0.929) 1.072 3.126 ( -0.604 -0.651 1.373) 1.635 3.140 ( -0.905 0.336 -0.752) 1.224 3.154 ( -1.864 -0.249 -0.089) 1.883 3.170 ( -0.332 0.040 1.172) 1.219 3.180 ( 0.082 -0.301 1.008) 1.056 3.184 ( 0.402 0.088 -0.134) 0.433 3.190 ( -0.093 -0.422 -0.027) 0.433 3.198 ( 0.039 -0.518 -0.651) 0.833 3.203 ( -0.085 0.164 -0.574) 0.603 3.204 ( -0.230 -0.091 -0.675) 0.718 3.208 ( -0.026 -0.134 -1.505) 1.511 3.231 ( 0.250 0.704 0.724) 1.040 3.238 ( -0.837 1.016 0.277) 1.345 3.244 ( -0.161 0.604 0.226) 0.664 3.253 ( -0.516 -0.948 1.074) 1.523 3.274 ( -1.221 -0.255 -0.815) 1.490 3.276 ( -2.221 0.590 -1.113) 2.553 3.288 ( -1.794 -0.282 -0.630) 1.922 3.293 ( -1.935 -0.610 -1.394) 2.462 3.452 ( -0.432 0.388 1.713) 1.809 3.462 ( -0.375 -0.344 1.309) 1.405 3.469 ( -0.641 0.078 0.564) 0.858 3.477 ( -0.743 -0.472 0.050) 0.881 3.493 ( -0.661 0.475 -0.700) 1.074 3.498 ( -0.488 0.041 -0.698) 0.852 3.501 ( -0.630 0.464 -0.985) 1.258 3.508 ( -0.727 -0.122 -1.141) 1.359 5.105 ( -0.224 0.522 0.182) 0.596 5.109 ( -0.096 0.414 -0.146) 0.449 5.119 ( -0.132 -0.776 0.121) 0.797 5.120 ( -0.128 -0.704 -0.025) 0.716 5.155 ( -0.180 0.881 0.246) 0.932 5.160 ( -0.038 1.064 -0.211) 1.086 5.171 ( -0.371 -0.584 0.406) 0.802 5.179 ( -0.213 -0.722 -0.368) 0.838 5.616 ( 0.130 0.451 0.573) 0.741 5.625 ( 0.124 0.249 -0.182) 0.333 5.627 ( 0.273 -0.371 0.305) 0.552 5.635 ( 0.275 -0.476 -0.359) 0.657 5.694 ( -0.383 0.963 0.087) 1.040 5.695 ( -0.403 0.947 0.019) 1.029 5.712 ( -0.210 -0.738 0.112) 0.775 5.713 ( -0.275 -0.747 0.031) 0.797 7.351 ( 0.551 0.138 0.340) 0.662 7.355 ( 0.516 -0.166 0.230) 0.589 7.360 ( 0.519 0.051 -0.406) 0.661 7.361 ( 0.547 -0.036 -0.380) 0.667 7.392 ( 0.237 0.323 0.344) 0.528 7.397 ( 0.305 0.185 0.225) 0.422 7.400 ( 0.258 0.172 0.054) 0.315 7.414 ( 0.612 -0.842 -1.015) 1.454 7.770 ( 0.258 0.476 0.182) 0.571 7.776 ( 0.272 0.280 -0.262) 0.470 7.782 ( 0.171 -0.440 0.173) 0.503 7.784 ( 0.148 -0.732 -0.072) 0.750 7.806 ( -0.066 0.462 0.656) 0.805 7.816 ( -0.498 -0.547 1.107) 1.332 7.822 ( -0.398 0.804 -0.692) 1.133 7.837 ( -0.891 -0.408 -0.738) 1.227 ======================= Grid point 30 (15/16) ======================= q-point: ( 0.29 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( 5.066 -0.742 4.612) 6.891 0.397 ( 2.288 -2.329 3.019) 4.447 0.437 ( 2.490 0.398 2.509) 3.557 0.468 ( 2.413 -0.479 -3.297) 4.113 0.491 ( 1.524 -0.903 -0.690) 1.901 0.526 ( 1.537 -1.610 0.294) 2.245 0.545 ( 0.625 -0.192 -0.845) 1.068 0.554 ( 2.258 0.543 -1.294) 2.658 0.579 ( -0.005 0.840 0.123) 0.849 0.590 ( -1.115 -1.694 0.325) 2.053 0.600 ( -1.141 -0.625 0.614) 1.439 0.612 ( -0.093 -0.920 -0.241) 0.956 0.640 ( 0.202 -0.310 0.938) 1.008 0.648 ( 0.010 -1.142 -0.829) 1.412 0.660 ( -1.338 -1.178 -1.384) 2.257 0.666 ( -0.173 -1.513 -1.149) 1.908 0.694 ( -1.332 0.290 1.622) 2.119 0.701 ( 0.254 -0.235 1.729) 1.764 0.721 ( -0.279 1.174 0.522) 1.315 0.725 ( -1.199 0.780 -0.563) 1.538 0.735 ( -0.625 1.176 0.609) 1.464 0.744 ( -0.453 0.008 0.124) 0.470 0.750 ( -0.627 0.337 0.371) 0.803 0.755 ( -0.268 -0.236 0.097) 0.369 0.768 ( 0.499 1.328 0.309) 1.452 0.782 ( 0.514 2.384 0.218) 2.449 0.788 ( 0.606 2.076 0.446) 2.208 0.790 ( 0.976 0.929 0.084) 1.351 0.798 ( 0.044 0.283 0.408) 0.498 0.806 ( -0.353 0.641 -0.446) 0.857 0.818 ( -0.399 -0.451 0.198) 0.634 0.822 ( -0.362 0.465 -0.331) 0.676 0.838 ( -0.198 -0.214 0.167) 0.336 0.841 ( 0.599 -1.159 -0.279) 1.334 0.851 ( 0.068 -0.251 0.146) 0.299 0.862 ( 0.745 -1.047 0.167) 1.295 0.867 ( -0.490 2.246 0.346) 2.325 0.881 ( 0.994 -0.144 -0.361) 1.067 0.886 ( -0.363 1.096 0.759) 1.382 0.900 ( 0.304 -0.708 1.175) 1.405 0.919 ( 1.031 -0.115 -1.113) 1.521 0.920 ( 0.104 -0.278 0.285) 0.412 0.937 ( 0.403 -0.455 0.395) 0.725 0.940 ( 0.474 -0.772 -0.819) 1.221 0.978 ( -0.617 1.912 0.559) 2.085 0.980 ( -0.764 0.690 -0.324) 1.079 0.997 ( 0.497 0.252 -0.192) 0.589 1.004 ( -0.190 -0.028 -0.292) 0.350 1.017 ( 1.492 -0.150 1.349) 2.017 1.032 ( 0.557 -0.236 2.249) 2.329 1.053 ( 0.416 -0.989 1.389) 1.755 1.059 ( 2.601 -1.475 -0.176) 2.996 1.073 ( -0.201 0.582 0.425) 0.748 1.079 ( -0.586 1.572 0.485) 1.747 1.090 ( 2.026 -0.039 0.798) 2.178 1.110 ( 0.815 -1.260 0.807) 1.704 1.116 ( -0.010 0.175 -1.377) 1.389 1.124 ( 1.036 -0.719 -0.841) 1.515 1.135 ( -1.830 -0.682 -1.650) 2.556 1.151 ( 0.028 -0.904 -0.486) 1.027 1.163 ( -0.302 0.285 0.791) 0.893 1.168 ( 0.036 0.034 0.667) 0.669 1.177 ( -0.591 -1.135 0.455) 1.358 1.192 ( -0.958 -1.978 -0.725) 2.314 1.207 ( 0.963 1.887 -0.391) 2.154 1.219 ( 0.958 0.694 -0.425) 1.257 1.241 ( 0.626 -1.146 -0.031) 1.306 1.255 ( 0.353 -1.575 0.221) 1.629 1.269 ( 0.853 -0.062 0.443) 0.963 1.278 ( 0.970 -0.248 2.951) 3.116 1.300 ( 1.299 0.492 -0.675) 1.544 1.308 ( 0.511 0.638 -0.603) 1.016 1.332 ( 1.006 0.279 1.280) 1.652 1.347 ( -0.162 -0.519 1.666) 1.752 1.358 ( -1.304 1.116 1.997) 2.634 1.381 ( -0.412 0.060 -0.254) 0.488 1.398 ( -0.953 0.242 -0.658) 1.183 1.402 ( 0.193 1.400 -0.019) 1.414 1.415 ( -0.406 -1.185 2.131) 2.472 1.421 ( 0.146 0.383 0.200) 0.456 1.433 ( 0.011 0.253 -0.417) 0.488 1.447 ( 0.930 0.075 0.177) 0.949 1.450 ( 0.033 -0.579 0.271) 0.640 1.465 ( -0.117 -0.160 1.004) 1.023 1.490 ( -0.099 1.629 -1.228) 2.042 1.525 ( -1.614 0.011 -2.962) 3.373 1.535 ( -1.228 -0.835 -3.233) 3.558 1.538 ( -0.918 0.100 -4.233) 4.333 1.598 ( -0.388 0.967 -0.349) 1.099 1.611 ( -0.380 -0.105 -1.679) 1.724 1.617 ( -0.350 -0.310 -0.811) 0.936 1.629 ( -0.630 -1.506 -2.231) 2.765 1.656 ( -1.038 0.615 0.150) 1.216 1.667 ( -1.177 -0.303 -0.109) 1.220 1.683 ( -1.026 0.036 -1.464) 1.788 1.697 ( -0.577 -1.084 -1.747) 2.136 1.719 ( -0.455 1.006 0.399) 1.174 1.737 ( -0.787 0.817 -0.497) 1.238 1.755 ( -0.604 -1.589 0.859) 1.905 1.765 ( -0.645 -1.289 0.308) 1.473 1.799 ( 0.473 0.905 0.308) 1.067 1.806 ( 0.621 1.606 -0.374) 1.762 1.822 ( 0.354 0.591 0.419) 0.807 1.827 ( -0.191 -0.778 0.311) 0.859 1.832 ( 0.298 0.400 0.197) 0.536 1.843 ( 0.737 -0.567 0.094) 0.934 1.857 ( 0.168 0.568 -1.151) 1.295 1.861 ( -0.214 0.103 -1.188) 1.211 1.890 ( 0.333 0.538 1.490) 1.619 1.899 ( -0.502 0.667 1.288) 1.535 1.912 ( -0.802 1.569 -0.188) 1.772 1.930 ( -0.467 0.295 -1.480) 1.580 1.932 ( -1.133 1.038 0.677) 1.679 1.950 ( -1.622 -0.422 -0.018) 1.676 1.963 ( -0.420 -1.390 -1.105) 1.825 1.976 ( -0.731 -1.759 -1.364) 2.343 2.028 ( -1.447 -0.073 1.591) 2.152 2.034 ( -1.289 0.271 1.189) 1.774 2.043 ( -1.218 -0.891 1.282) 1.980 2.055 ( -1.546 -1.122 0.793) 2.068 2.099 ( 0.369 0.148 2.296) 2.330 2.100 ( -0.117 0.348 1.289) 1.340 2.118 ( -0.462 1.132 1.260) 1.756 2.132 ( -0.519 0.970 -0.802) 1.361 2.152 ( 0.382 0.433 -1.654) 1.752 2.162 ( -1.165 -0.511 2.216) 2.556 2.175 ( -0.127 1.072 -1.685) 2.001 2.212 ( -0.731 -1.873 -1.468) 2.490 2.242 ( 1.856 0.364 -0.044) 1.892 2.246 ( 1.489 0.597 -0.478) 1.673 2.249 ( 1.676 -0.259 0.167) 1.704 2.255 ( 1.064 -0.135 -0.341) 1.126 2.489 ( 0.505 0.278 0.405) 0.705 2.496 ( 0.297 -0.061 0.181) 0.353 2.496 ( 0.713 -0.286 -0.010) 0.769 2.501 ( 0.212 -0.403 -0.228) 0.509 2.546 ( 6.183 1.188 1.002) 6.376 2.567 ( 6.642 1.528 -0.196) 6.818 2.577 ( 5.438 -0.653 0.697) 5.521 2.610 ( 3.277 -0.881 -1.227) 3.609 2.642 ( 0.356 -0.047 0.890) 0.959 2.651 ( 0.724 0.120 -0.145) 0.748 2.657 ( 1.624 -1.672 -0.090) 2.333 2.668 ( 0.293 -0.993 -0.730) 1.267 2.816 ( -1.764 0.973 1.487) 2.504 2.831 ( -2.308 -0.218 1.163) 2.594 2.857 ( -2.000 1.178 -2.472) 3.391 2.864 ( -2.886 0.526 -2.047) 3.577 2.939 ( -0.208 0.814 0.626) 1.048 2.946 ( -0.674 1.411 0.289) 1.590 2.959 ( -1.010 -0.433 1.016) 1.497 2.978 ( -1.371 -1.236 -0.816) 2.018 3.030 ( -0.417 0.087 1.141) 1.218 3.033 ( -1.347 -0.439 1.055) 1.766 3.053 ( -1.387 -0.112 -1.083) 1.763 3.056 ( -1.191 -0.599 -0.673) 1.493 3.100 ( -0.369 0.474 0.873) 1.060 3.108 ( -1.320 -0.078 1.259) 1.826 3.115 ( -1.300 0.521 -0.255) 1.424 3.124 ( -0.875 -0.140 -0.046) 0.887 3.168 ( 0.052 0.529 0.642) 0.833 3.172 ( -0.539 0.247 0.468) 0.755 3.181 ( -0.599 0.087 0.344) 0.696 3.193 ( -0.519 -0.915 -0.529) 1.177 3.195 ( -0.331 -0.195 -0.031) 0.385 3.197 ( -0.524 0.516 -0.228) 0.770 3.200 ( 0.264 -0.302 -0.012) 0.401 3.210 ( -0.382 -0.456 -0.909) 1.086 3.216 ( -0.622 0.307 0.900) 1.136 3.228 ( -0.384 -0.654 0.851) 1.140 3.236 ( -1.213 -0.044 0.402) 1.279 3.240 ( -0.827 -0.118 0.708) 1.095 3.248 ( -0.561 0.406 -0.789) 1.050 3.252 ( -0.045 0.152 -1.129) 1.140 3.260 ( -0.613 0.116 -0.759) 0.983 3.268 ( -0.799 -0.418 -0.917) 1.286 3.445 ( -0.237 0.371 1.403) 1.470 3.455 ( -0.267 -0.467 0.889) 1.039 3.458 ( -0.450 0.095 0.479) 0.664 3.464 ( -0.608 -0.369 0.163) 0.730 3.481 ( -0.621 0.437 -0.826) 1.122 3.486 ( -0.744 0.110 -0.769) 1.076 3.487 ( -0.661 0.169 -0.922) 1.147 3.492 ( -0.856 -0.089 -0.895) 1.242 5.102 ( -0.110 0.474 0.197) 0.525 5.106 ( -0.152 0.298 -0.217) 0.399 5.114 ( -0.346 -0.674 0.086) 0.763 5.115 ( -0.370 -0.564 -0.032) 0.675 5.152 ( -0.069 0.615 0.324) 0.699 5.159 ( -0.061 0.775 -0.323) 0.842 5.163 ( -0.381 -0.387 0.460) 0.712 5.173 ( -0.460 -0.480 -0.433) 0.793 5.621 ( 0.493 0.515 0.435) 0.835 5.630 ( 0.381 0.445 -0.322) 0.669 5.636 ( 0.558 -0.831 0.332) 1.054 5.642 ( 0.371 -0.746 -0.265) 0.874 5.685 ( -0.508 1.089 0.073) 1.204 5.686 ( -0.520 1.068 0.028) 1.188 5.704 ( -0.678 -0.714 0.096) 0.989 5.704 ( -0.656 -0.710 0.058) 0.969 7.365 ( 0.819 0.102 0.226) 0.856 7.367 ( 0.712 -0.079 0.221) 0.750 7.371 ( 0.618 0.099 -0.298) 0.693 7.373 ( 0.647 -0.089 -0.311) 0.723 7.397 ( 0.277 0.316 0.208) 0.469 7.401 ( 0.107 0.599 -0.140) 0.624 7.404 ( 0.128 -0.306 0.486) 0.588 7.417 ( -0.242 -0.849 -0.718) 1.138 7.777 ( 0.377 0.353 0.220) 0.561 7.782 ( 0.369 0.172 -0.231) 0.468 7.786 ( 0.208 -0.360 0.161) 0.446 7.787 ( 0.147 -0.461 0.035) 0.485 7.805 ( 0.013 0.189 0.263) 0.324 7.808 ( -0.331 -0.078 0.660) 0.742 7.814 ( -0.429 0.529 -0.382) 0.781 7.823 ( -0.576 -0.265 -0.572) 0.854 ======================= Grid point 31 (16/16) ======================= q-point: ( 0.43 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 2.692 -1.102 2.526) 3.852 0.459 ( 3.090 -0.511 2.488) 4.000 0.483 ( 2.036 -2.765 1.907) 3.928 0.499 ( 0.331 -2.291 -0.282) 2.332 0.527 ( 2.669 0.614 -0.893) 2.880 0.542 ( 0.105 -0.328 -0.144) 0.373 0.555 ( -0.003 -0.179 0.002) 0.179 0.570 ( -0.872 0.450 0.059) 0.983 0.574 ( 0.005 -1.281 -0.047) 1.282 0.581 ( -0.326 -0.762 0.710) 1.092 0.590 ( 0.340 -1.546 -1.183) 1.976 0.604 ( -1.348 -1.480 -0.734) 2.132 0.626 ( -1.558 0.743 0.648) 1.844 0.632 ( -1.212 0.486 0.926) 1.601 0.641 ( -0.507 -0.057 -0.648) 0.825 0.649 ( -1.375 -1.009 -0.151) 1.712 0.684 ( 1.217 0.426 1.789) 2.205 0.702 ( -0.115 0.586 0.836) 1.028 0.711 ( -0.374 -0.182 0.950) 1.037 0.719 ( 0.004 0.504 -0.122) 0.518 0.720 ( -0.497 0.867 -0.557) 1.144 0.730 ( -0.173 0.006 -0.831) 0.848 0.737 ( -0.300 -0.572 0.017) 0.646 0.747 ( -0.855 -0.547 -0.209) 1.036 0.778 ( 0.664 1.349 0.258) 1.525 0.789 ( -0.179 1.238 -0.282) 1.282 0.793 ( 0.457 1.014 -0.113) 1.118 0.797 ( -0.077 1.840 -0.570) 1.928 0.806 ( 0.583 0.156 0.802) 1.004 0.814 ( 0.538 0.500 0.463) 0.869 0.822 ( 0.667 -0.688 -0.506) 1.084 0.830 ( 0.404 -0.425 -0.207) 0.622 0.839 ( 0.643 -0.218 0.146) 0.695 0.849 ( 0.780 1.314 -0.431) 1.588 0.854 ( -0.632 1.896 1.002) 2.236 0.861 ( 0.298 0.681 -0.171) 0.763 0.873 ( -0.231 0.554 0.521) 0.795 0.880 ( -0.789 0.455 1.399) 1.669 0.888 ( 0.259 0.303 0.019) 0.399 0.895 ( -0.435 -0.259 1.278) 1.374 0.916 ( -0.060 0.683 0.027) 0.686 0.927 ( -1.090 0.257 -0.687) 1.314 0.939 ( 0.658 -0.741 -0.895) 1.335 0.948 ( -0.140 -0.319 -1.633) 1.670 0.961 ( 0.095 0.115 0.493) 0.515 0.975 ( 0.018 -0.402 -0.300) 0.502 0.975 ( -1.651 -0.691 0.675) 1.913 0.986 ( -1.134 -1.614 -0.568) 2.052 1.045 ( 0.980 0.153 1.760) 2.020 1.053 ( 0.328 -0.308 1.701) 1.760 1.061 ( -0.357 -0.242 0.634) 0.767 1.064 ( 1.385 1.455 1.048) 2.266 1.070 ( -0.721 -0.570 0.082) 0.923 1.090 ( -0.857 1.772 -0.578) 2.052 1.105 ( -0.263 0.116 -0.828) 0.877 1.107 ( -0.569 1.353 -0.741) 1.644 1.118 ( 0.945 -0.570 -0.020) 1.103 1.133 ( 1.341 -1.855 -0.715) 2.398 1.141 ( -0.726 0.003 1.994) 2.122 1.153 ( 0.896 -1.132 -0.159) 1.453 1.160 ( 1.099 -0.757 0.397) 1.392 1.173 ( 0.608 -1.947 0.641) 2.138 1.184 ( 0.289 -0.191 -0.542) 0.643 1.187 ( -0.233 -0.584 -1.180) 1.337 1.228 ( 1.029 1.168 0.691) 1.703 1.244 ( -0.463 0.120 2.190) 2.241 1.250 ( 1.469 -0.066 1.013) 1.786 1.257 ( 0.536 -0.525 0.938) 1.201 1.287 ( 0.316 -0.337 2.968) 3.004 1.295 ( 1.342 -0.339 0.387) 1.438 1.307 ( -0.519 0.600 0.366) 0.874 1.318 ( -0.255 0.116 -0.287) 0.401 1.337 ( -0.083 0.934 -0.201) 0.958 1.345 ( 0.153 -0.553 1.295) 1.417 1.348 ( -0.114 -0.251 -0.843) 0.887 1.360 ( -1.615 -0.932 1.507) 2.397 1.386 ( 0.205 1.032 -1.952) 2.218 1.397 ( -0.705 1.095 -1.772) 2.200 1.402 ( 0.255 -0.191 -1.307) 1.345 1.417 ( -0.734 -0.004 -0.463) 0.868 1.445 ( 0.817 1.104 1.489) 2.025 1.456 ( -0.415 0.575 1.407) 1.576 1.465 ( 0.845 -0.740 0.800) 1.379 1.469 ( 0.344 -0.707 0.976) 1.253 1.497 ( 0.454 0.544 -1.209) 1.401 1.504 ( -0.572 0.571 -1.405) 1.621 1.518 ( -0.263 -0.658 -2.359) 2.463 1.525 ( -0.517 -0.712 -3.003) 3.129 1.595 ( -0.093 1.299 -0.759) 1.507 1.599 ( -0.607 0.735 -0.534) 1.093 1.615 ( 0.281 -0.668 -2.158) 2.276 1.623 ( -0.381 -1.367 -2.209) 2.625 1.651 ( 0.064 0.659 -0.160) 0.681 1.657 ( 0.655 0.263 -1.114) 1.318 1.662 ( -1.001 0.329 -0.800) 1.323 1.678 ( -1.294 -0.751 -1.896) 2.416 1.724 ( 0.700 -0.098 0.218) 0.740 1.730 ( 0.092 -0.065 -0.098) 0.150 1.744 ( -0.487 -1.369 -0.339) 1.493 1.749 ( -0.885 -1.342 -0.440) 1.667 1.809 ( 0.494 1.311 0.431) 1.465 1.816 ( 0.400 1.656 0.037) 1.704 1.820 ( -0.375 1.189 0.256) 1.272 1.823 ( -0.103 0.415 0.365) 0.563 1.841 ( 0.670 -0.214 0.631) 0.945 1.850 ( -0.013 -0.485 0.644) 0.806 1.857 ( -0.132 -0.433 -0.193) 0.492 1.863 ( 0.029 -0.465 -0.567) 0.734 1.883 ( -0.183 0.316 0.818) 0.896 1.892 ( -0.198 0.469 0.203) 0.548 1.903 ( -0.704 0.803 -0.555) 1.203 1.909 ( -1.244 0.084 -0.860) 1.515 1.931 ( 0.757 0.800 0.481) 1.202 1.938 ( 0.707 0.713 -0.629) 1.185 1.951 ( -0.871 -0.180 -0.720) 1.145 1.961 ( -1.179 -0.419 -1.176) 1.717 2.006 ( -0.460 -0.246 1.095) 1.213 2.013 ( -0.911 -0.463 0.713) 1.246 2.022 ( -1.005 -1.788 0.247) 2.066 2.023 ( -0.972 -1.379 -0.088) 1.690 2.101 ( 0.430 0.977 1.985) 2.254 2.107 ( 0.107 0.771 2.046) 2.189 2.116 ( 0.358 -0.250 2.817) 2.850 2.128 ( -0.460 -0.563 1.839) 1.978 2.150 ( 0.062 1.243 -0.362) 1.296 2.156 ( -0.210 1.454 -1.441) 2.058 2.177 ( 0.566 -0.854 -2.155) 2.387 2.194 ( -1.074 -1.583 -2.128) 2.861 2.270 ( 0.910 0.380 0.039) 0.987 2.271 ( 0.915 0.389 -0.007) 0.994 2.273 ( 0.645 0.140 0.105) 0.669 2.274 ( 0.576 0.121 0.005) 0.588 2.491 ( 0.036 0.398 0.428) 0.585 2.493 ( -0.205 0.178 0.487) 0.558 2.498 ( 0.074 -0.296 -0.243) 0.390 2.502 ( -0.173 -0.504 -0.266) 0.596 2.633 ( 1.944 0.818 0.549) 2.179 2.638 ( 1.551 0.402 0.548) 1.693 2.644 ( 1.376 -0.096 0.459) 1.453 2.653 ( 1.406 -0.627 0.191) 1.552 2.665 ( 1.339 1.106 -0.476) 1.800 2.666 ( 0.607 0.221 -0.380) 0.749 2.671 ( 0.219 -0.498 0.361) 0.653 2.694 ( -1.031 -1.251 -1.128) 1.975 2.825 ( 3.222 0.424 0.951) 3.386 2.833 ( 3.792 -0.162 0.755) 3.870 2.859 ( 2.989 0.118 -1.732) 3.457 2.862 ( 2.914 -0.099 -2.031) 3.554 2.907 ( -2.988 1.100 0.774) 3.277 2.923 ( -2.446 0.639 -0.267) 2.542 2.940 ( -2.723 -1.085 -0.346) 2.951 2.948 ( -2.866 -0.962 -0.880) 3.148 2.985 ( -1.421 1.093 1.109) 2.108 2.992 ( -1.726 0.724 0.492) 1.936 3.010 ( -2.397 -1.002 0.802) 2.719 3.013 ( -2.918 -1.430 0.661) 3.316 3.095 ( 0.181 1.036 0.690) 1.258 3.100 ( -0.256 0.585 0.669) 0.925 3.108 ( 0.317 -0.240 -0.445) 0.596 3.113 ( -0.249 -0.628 -0.209) 0.707 3.166 ( 0.070 0.617 0.651) 0.900 3.170 ( -0.107 0.324 0.286) 0.445 3.172 ( -0.100 0.304 0.147) 0.352 3.176 ( -0.637 0.031 -0.034) 0.638 3.192 ( 0.018 -0.215 0.135) 0.254 3.194 ( -0.063 -0.402 0.046) 0.409 3.197 ( -0.242 -0.732 0.037) 0.771 3.199 ( -0.318 -0.606 -0.191) 0.710 3.219 ( 0.390 0.363 0.345) 0.635 3.224 ( -0.061 0.384 0.409) 0.564 3.229 ( 0.234 -0.579 0.634) 0.889 3.234 ( -0.247 -0.291 0.265) 0.465 3.244 ( 0.075 0.569 -0.437) 0.721 3.249 ( -0.470 0.532 -0.666) 0.974 3.256 ( 0.156 -0.323 -0.962) 1.027 3.260 ( -0.280 -0.219 -0.913) 0.980 3.445 ( 0.196 0.308 1.203) 1.257 3.452 ( -0.268 -0.107 0.799) 0.850 3.453 ( -0.253 -0.186 0.820) 0.878 3.453 ( -0.184 -0.032 0.761) 0.784 3.473 ( -0.073 0.135 -1.132) 1.142 3.476 ( -0.253 0.027 -1.060) 1.090 3.477 ( -0.376 -0.002 -1.158) 1.217 3.478 ( -0.525 -0.074 -0.946) 1.084 5.102 ( 0.157 0.190 0.115) 0.272 5.104 ( 0.003 0.079 -0.097) 0.125 5.107 ( -0.307 -0.283 0.036) 0.419 5.108 ( -0.391 -0.223 0.011) 0.450 5.154 ( 0.294 0.222 0.155) 0.400 5.158 ( -0.078 0.261 -0.125) 0.300 5.158 ( -0.122 -0.071 0.176) 0.226 5.163 ( -0.542 -0.150 -0.219) 0.604 5.633 ( 0.712 0.395 0.283) 0.862 5.639 ( 0.492 0.242 -0.194) 0.582 5.643 ( 0.095 -0.531 0.095) 0.548 5.644 ( -0.259 -0.295 0.027) 0.394 5.679 ( 0.068 0.606 0.067) 0.613 5.681 ( 0.164 0.417 -0.032) 0.449 5.689 ( -0.801 -0.364 0.113) 0.887 5.691 ( -0.747 -0.427 -0.019) 0.860 7.379 ( 0.444 0.046 0.138) 0.467 7.379 ( 0.570 -0.004 0.037) 0.572 7.380 ( 0.285 0.101 -0.058) 0.308 7.382 ( 0.255 -0.076 -0.180) 0.321 7.401 ( 0.200 0.131 0.017) 0.240 7.402 ( 0.083 0.220 -0.006) 0.235 7.404 ( -0.155 -0.130 0.230) 0.306 7.409 ( -0.530 -0.384 -0.256) 0.703 7.783 ( 0.321 0.195 0.250) 0.451 7.788 ( 0.198 -0.036 -0.059) 0.210 7.788 ( -0.078 -0.001 0.223) 0.236 7.789 ( 0.055 -0.278 0.068) 0.292 7.805 ( -0.009 0.175 0.262) 0.316 7.807 ( -0.068 0.203 -0.116) 0.244 7.808 ( 0.054 0.037 -0.203) 0.213 7.814 ( -0.394 -0.247 -0.465) 0.658 =================== 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 3/13608 10.0 1.550 1.470 1.540 0.000 0.000 -0.000 3/13608 20.0 0.467 0.447 0.469 0.000 0.000 -0.000 3/13608 30.0 0.280 0.263 0.283 0.000 0.000 -0.000 3/13608 40.0 0.206 0.189 0.206 0.000 0.000 -0.000 3/13608 50.0 0.165 0.148 0.163 0.000 0.000 -0.000 3/13608 60.0 0.138 0.122 0.136 0.000 0.000 -0.000 3/13608 70.0 0.119 0.104 0.116 0.000 0.000 -0.000 3/13608 80.0 0.105 0.091 0.102 0.000 0.000 -0.000 3/13608 90.0 0.094 0.081 0.090 0.000 0.000 -0.000 3/13608 100.0 0.085 0.073 0.081 0.000 0.000 -0.000 3/13608 110.0 0.077 0.066 0.074 0.000 0.000 -0.000 3/13608 120.0 0.071 0.061 0.068 0.000 0.000 -0.000 3/13608 130.0 0.066 0.056 0.063 0.000 0.000 -0.000 3/13608 140.0 0.061 0.052 0.058 0.000 0.000 -0.000 3/13608 150.0 0.057 0.049 0.055 0.000 0.000 -0.000 3/13608 160.0 0.054 0.046 0.051 0.000 0.000 -0.000 3/13608 170.0 0.051 0.043 0.048 0.000 0.000 -0.000 3/13608 180.0 0.048 0.041 0.046 0.000 0.000 -0.000 3/13608 190.0 0.046 0.039 0.043 0.000 0.000 -0.000 3/13608 200.0 0.043 0.037 0.041 0.000 0.000 -0.000 3/13608 210.0 0.041 0.035 0.039 0.000 0.000 -0.000 3/13608 220.0 0.039 0.033 0.037 0.000 0.000 -0.000 3/13608 230.0 0.038 0.032 0.036 0.000 0.000 -0.000 3/13608 240.0 0.036 0.031 0.034 0.000 0.000 -0.000 3/13608 250.0 0.035 0.030 0.033 0.000 0.000 -0.000 3/13608 260.0 0.033 0.028 0.032 0.000 0.000 -0.000 3/13608 270.0 0.032 0.027 0.030 0.000 0.000 -0.000 3/13608 280.0 0.031 0.026 0.029 0.000 0.000 -0.000 3/13608 290.0 0.030 0.026 0.028 0.000 0.000 -0.000 3/13608 300.0 0.029 0.025 0.027 0.000 0.000 -0.000 3/13608 310.0 0.028 0.024 0.027 0.000 0.000 -0.000 3/13608 320.0 0.027 0.023 0.026 0.000 0.000 -0.000 3/13608 330.0 0.026 0.022 0.025 0.000 0.000 -0.000 3/13608 340.0 0.026 0.022 0.024 0.000 0.000 -0.000 3/13608 350.0 0.025 0.021 0.024 0.000 0.000 -0.000 3/13608 360.0 0.024 0.021 0.023 0.000 0.000 -0.000 3/13608 370.0 0.024 0.020 0.022 0.000 0.000 -0.000 3/13608 380.0 0.023 0.020 0.022 0.000 0.000 -0.000 3/13608 390.0 0.022 0.019 0.021 0.000 0.000 -0.000 3/13608 400.0 0.022 0.019 0.021 0.000 0.000 -0.000 3/13608 410.0 0.021 0.018 0.020 0.000 0.000 -0.000 3/13608 420.0 0.021 0.018 0.020 0.000 0.000 -0.000 3/13608 430.0 0.020 0.017 0.019 0.000 0.000 -0.000 3/13608 440.0 0.020 0.017 0.019 0.000 0.000 -0.000 3/13608 450.0 0.020 0.017 0.018 0.000 0.000 -0.000 3/13608 460.0 0.019 0.016 0.018 0.000 0.000 -0.000 3/13608 470.0 0.019 0.016 0.018 0.000 0.000 -0.000 3/13608 480.0 0.018 0.016 0.017 0.000 0.000 0.000 3/13608 490.0 0.018 0.015 0.017 0.000 0.000 0.000 3/13608 500.0 0.018 0.015 0.017 0.000 0.000 0.000 3/13608 510.0 0.017 0.015 0.016 0.000 0.000 0.000 3/13608 520.0 0.017 0.014 0.016 0.000 0.000 0.000 3/13608 530.0 0.017 0.014 0.016 0.000 0.000 0.000 3/13608 540.0 0.016 0.014 0.015 0.000 0.000 0.000 3/13608 550.0 0.016 0.014 0.015 0.000 0.000 0.000 3/13608 560.0 0.016 0.013 0.015 0.000 0.000 0.000 3/13608 570.0 0.015 0.013 0.015 0.000 0.000 0.000 3/13608 580.0 0.015 0.013 0.014 0.000 0.000 0.000 3/13608 590.0 0.015 0.013 0.014 0.000 0.000 0.000 3/13608 600.0 0.015 0.012 0.014 0.000 0.000 0.000 3/13608 610.0 0.014 0.012 0.014 0.000 0.000 0.000 3/13608 620.0 0.014 0.012 0.013 0.000 0.000 0.000 3/13608 630.0 0.014 0.012 0.013 0.000 0.000 0.000 3/13608 640.0 0.014 0.012 0.013 0.000 0.000 0.000 3/13608 650.0 0.014 0.012 0.013 0.000 0.000 0.000 3/13608 660.0 0.013 0.011 0.013 0.000 0.000 0.000 3/13608 670.0 0.013 0.011 0.012 0.000 0.000 0.000 3/13608 680.0 0.013 0.011 0.012 0.000 0.000 0.000 3/13608 690.0 0.013 0.011 0.012 0.000 0.000 0.000 3/13608 700.0 0.013 0.011 0.012 0.000 0.000 0.000 3/13608 710.0 0.012 0.011 0.012 0.000 0.000 0.000 3/13608 720.0 0.012 0.010 0.012 0.000 0.000 0.000 3/13608 730.0 0.012 0.010 0.011 0.000 0.000 0.000 3/13608 740.0 0.012 0.010 0.011 0.000 0.000 0.000 3/13608 750.0 0.012 0.010 0.011 0.000 0.000 0.000 3/13608 760.0 0.012 0.010 0.011 0.000 0.000 0.000 3/13608 770.0 0.012 0.010 0.011 0.000 0.000 0.000 3/13608 780.0 0.011 0.010 0.011 0.000 0.000 0.000 3/13608 790.0 0.011 0.010 0.011 0.000 0.000 0.000 3/13608 800.0 0.011 0.009 0.010 0.000 0.000 0.000 3/13608 810.0 0.011 0.009 0.010 0.000 0.000 0.000 3/13608 820.0 0.011 0.009 0.010 0.000 0.000 0.000 3/13608 830.0 0.011 0.009 0.010 0.000 0.000 0.000 3/13608 840.0 0.011 0.009 0.010 0.000 0.000 0.000 3/13608 850.0 0.010 0.009 0.010 0.000 0.000 0.000 3/13608 860.0 0.010 0.009 0.010 0.000 0.000 0.000 3/13608 870.0 0.010 0.009 0.010 0.000 0.000 0.000 3/13608 880.0 0.010 0.009 0.009 0.000 0.000 0.000 3/13608 890.0 0.010 0.008 0.009 0.000 0.000 0.000 3/13608 900.0 0.010 0.008 0.009 0.000 0.000 0.000 3/13608 910.0 0.010 0.008 0.009 0.000 0.000 0.000 3/13608 920.0 0.010 0.008 0.009 0.000 0.000 0.000 3/13608 930.0 0.010 0.008 0.009 0.000 0.000 0.000 3/13608 940.0 0.009 0.008 0.009 0.000 0.000 0.000 3/13608 950.0 0.009 0.008 0.009 0.000 0.000 0.000 3/13608 960.0 0.009 0.008 0.009 0.000 0.000 0.000 3/13608 970.0 0.009 0.008 0.009 0.000 0.000 0.000 3/13608 980.0 0.009 0.008 0.009 0.000 0.000 0.000 3/13608 990.0 0.009 0.008 0.008 0.000 0.000 0.000 3/13608 1000.0 0.009 0.008 0.008 0.000 0.000 0.000 3/13608 Thermal conductivity related properties were written into "kappa-m733.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:17:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|