----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:37:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 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 6.350228260000000 0.000000000000000 0.000000000000000 b 0.000000000000000 21.729468069999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.323217700000002 Atomic positions (fractional): *1 S 0.61333531541862 0.58457269127298 0.03392546531052 32.065 2 S 0.11333531541862 0.91542730872702 0.96607453468948 32.065 3 S 0.88666468458138 0.41542730872702 0.53392546531052 32.065 4 S 0.38666468458138 0.08457269127298 0.46607453468948 32.065 5 S 0.38666468458138 0.41542730872702 0.96607453468948 32.065 6 S 0.88666468458138 0.08457269127298 0.03392546531052 32.065 7 S 0.11333531541862 0.58457269127298 0.46607453468948 32.065 8 S 0.61333531541862 0.91542730872702 0.53392546531052 32.065 *9 S 0.15464054683316 0.56216092913380 0.82584302752144 32.065 10 S 0.65464054683316 0.93783907086620 0.17415697247856 32.065 11 S 0.34535945316684 0.43783907086620 0.32584302752144 32.065 12 S 0.84535945316684 0.06216092913379 0.67415697247856 32.065 13 S 0.84535945316684 0.43783907086620 0.17415697247856 32.065 14 S 0.34535945316684 0.06216092913379 0.82584302752144 32.065 15 S 0.65464054683316 0.56216092913380 0.67415697247856 32.065 16 S 0.15464054683316 0.93783907086620 0.32584302752144 32.065 *17 S 0.22052381325059 0.70461546278207 0.72940328787453 32.065 18 S 0.72052381325059 0.79538453721793 0.27059671212547 32.065 19 S 0.27947618674941 0.29538453721793 0.22940328787453 32.065 20 S 0.77947618674941 0.20461546278207 0.77059671212547 32.065 21 S 0.77947618674941 0.29538453721793 0.27059671212547 32.065 22 S 0.27947618674941 0.20461546278207 0.72940328787453 32.065 23 S 0.72052381325059 0.70461546278207 0.77059671212547 32.065 24 S 0.22052381325059 0.79538453721793 0.22940328787453 32.065 *25 S 0.43511674158399 0.83693748790357 0.57343449091670 32.065 26 S 0.93511674158399 0.66306251209643 0.42656550908330 32.065 27 S 0.06488325841601 0.16306251209643 0.07343449091670 32.065 28 S 0.56488325841601 0.33693748790356 0.92656550908330 32.065 29 S 0.56488325841601 0.16306251209643 0.42656550908330 32.065 30 S 0.06488325841601 0.33693748790356 0.57343449091670 32.065 31 S 0.93511674158399 0.83693748790357 0.92656550908330 32.065 32 S 0.43511674158399 0.66306251209643 0.07343449091670 32.065 *33 Ti 0.46411020739828 0.62951286748797 0.82138667661299 47.867 34 Ti 0.96411020739828 0.87048713251203 0.17861332338701 47.867 35 Ti 0.03588979260172 0.37048713251203 0.32138667661299 47.867 36 Ti 0.53588979260172 0.12951286748797 0.67861332338701 47.867 37 Ti 0.53588979260172 0.37048713251203 0.17861332338701 47.867 38 Ti 0.03588979260172 0.12951286748797 0.82138667661299 47.867 39 Ti 0.96411020739828 0.62951286748797 0.67861332338701 47.867 40 Ti 0.46411020739828 0.87048713251203 0.32138667661299 47.867 *41 Tl 0.17664835608306 0.54104918744850 0.14477738385574 204.383 42 Tl 0.67664835608305 0.95895081255150 0.85522261614426 204.383 43 Tl 0.32335164391694 0.45895081255150 0.64477738385574 204.383 44 Tl 0.82335164391695 0.04104918744850 0.35522261614426 204.383 45 Tl 0.82335164391695 0.45895081255150 0.85522261614426 204.383 46 Tl 0.32335164391694 0.04104918744850 0.14477738385574 204.383 47 Tl 0.67664835608305 0.54104918744850 0.35522261614426 204.383 48 Tl 0.17664835608306 0.95895081255150 0.64477738385574 204.383 *49 Tl 0.92691432382944 0.69684990272323 0.06443613539192 204.383 50 Tl 0.42691432382944 0.80315009727677 0.93556386460808 204.383 51 Tl 0.57308567617056 0.30315009727677 0.56443613539192 204.383 52 Tl 0.07308567617056 0.19684990272323 0.43556386460808 204.383 53 Tl 0.07308567617056 0.30315009727677 0.93556386460808 204.383 54 Tl 0.57308567617056 0.19684990272323 0.06443613539192 204.383 55 Tl 0.42691432382944 0.69684990272323 0.43556386460808 204.383 56 Tl 0.92691432382944 0.80315009727677 0.56443613539192 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.350228260000000 0.000000000000000 0.000000000000000 b 0.000000000000000 21.729468069999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.323217700000002 Atomic positions (fractional): *1 S 0.61333531541862 0.58457269127298 0.03392546531052 32.065 > 1 2 S 0.11333531541862 0.91542730872702 0.96607453468948 32.065 > 2 3 S 0.88666468458138 0.41542730872702 0.53392546531052 32.065 > 3 4 S 0.38666468458138 0.08457269127298 0.46607453468948 32.065 > 4 5 S 0.38666468458138 0.41542730872702 0.96607453468948 32.065 > 5 6 S 0.88666468458138 0.08457269127298 0.03392546531052 32.065 > 6 7 S 0.11333531541862 0.58457269127298 0.46607453468948 32.065 > 7 8 S 0.61333531541862 0.91542730872702 0.53392546531052 32.065 > 8 *9 S 0.15464054683316 0.56216092913380 0.82584302752144 32.065 > 9 10 S 0.65464054683316 0.93783907086620 0.17415697247856 32.065 > 10 11 S 0.34535945316684 0.43783907086620 0.32584302752144 32.065 > 11 12 S 0.84535945316684 0.06216092913379 0.67415697247856 32.065 > 12 13 S 0.84535945316684 0.43783907086620 0.17415697247856 32.065 > 13 14 S 0.34535945316684 0.06216092913379 0.82584302752144 32.065 > 14 15 S 0.65464054683316 0.56216092913380 0.67415697247856 32.065 > 15 16 S 0.15464054683316 0.93783907086620 0.32584302752144 32.065 > 16 *17 S 0.22052381325059 0.70461546278207 0.72940328787453 32.065 > 17 18 S 0.72052381325059 0.79538453721793 0.27059671212547 32.065 > 18 19 S 0.27947618674941 0.29538453721793 0.22940328787453 32.065 > 19 20 S 0.77947618674941 0.20461546278207 0.77059671212547 32.065 > 20 21 S 0.77947618674941 0.29538453721793 0.27059671212547 32.065 > 21 22 S 0.27947618674941 0.20461546278207 0.72940328787453 32.065 > 22 23 S 0.72052381325059 0.70461546278207 0.77059671212547 32.065 > 23 24 S 0.22052381325059 0.79538453721793 0.22940328787453 32.065 > 24 *25 S 0.43511674158399 0.83693748790357 0.57343449091670 32.065 > 25 26 S 0.93511674158399 0.66306251209643 0.42656550908330 32.065 > 26 27 S 0.06488325841601 0.16306251209643 0.07343449091670 32.065 > 27 28 S 0.56488325841601 0.33693748790356 0.92656550908330 32.065 > 28 29 S 0.56488325841601 0.16306251209643 0.42656550908330 32.065 > 29 30 S 0.06488325841601 0.33693748790356 0.57343449091670 32.065 > 30 31 S 0.93511674158399 0.83693748790357 0.92656550908330 32.065 > 31 32 S 0.43511674158399 0.66306251209643 0.07343449091670 32.065 > 32 *33 Ti 0.46411020739828 0.62951286748797 0.82138667661299 47.867 > 33 34 Ti 0.96411020739828 0.87048713251203 0.17861332338701 47.867 > 34 35 Ti 0.03588979260172 0.37048713251203 0.32138667661299 47.867 > 35 36 Ti 0.53588979260172 0.12951286748797 0.67861332338701 47.867 > 36 37 Ti 0.53588979260172 0.37048713251203 0.17861332338701 47.867 > 37 38 Ti 0.03588979260172 0.12951286748797 0.82138667661299 47.867 > 38 39 Ti 0.96411020739828 0.62951286748797 0.67861332338701 47.867 > 39 40 Ti 0.46411020739828 0.87048713251203 0.32138667661299 47.867 > 40 *41 Tl 0.17664835608306 0.54104918744850 0.14477738385574 204.383 > 41 42 Tl 0.67664835608305 0.95895081255150 0.85522261614426 204.383 > 42 43 Tl 0.32335164391694 0.45895081255150 0.64477738385574 204.383 > 43 44 Tl 0.82335164391695 0.04104918744850 0.35522261614426 204.383 > 44 45 Tl 0.82335164391695 0.45895081255150 0.85522261614426 204.383 > 45 46 Tl 0.32335164391694 0.04104918744850 0.14477738385574 204.383 > 46 47 Tl 0.67664835608305 0.54104918744850 0.35522261614426 204.383 > 47 48 Tl 0.17664835608306 0.95895081255150 0.64477738385574 204.383 > 48 *49 Tl 0.92691432382944 0.69684990272323 0.06443613539192 204.383 > 49 50 Tl 0.42691432382944 0.80315009727677 0.93556386460808 204.383 > 50 51 Tl 0.57308567617056 0.30315009727677 0.56443613539192 204.383 > 51 52 Tl 0.07308567617056 0.19684990272323 0.43556386460808 204.383 > 52 53 Tl 0.07308567617056 0.30315009727677 0.93556386460808 204.383 > 53 54 Tl 0.57308567617056 0.19684990272323 0.06443613539192 204.383 > 54 55 Tl 0.42691432382944 0.69684990272323 0.43556386460808 204.383 > 55 56 Tl 0.92691432382944 0.80315009727677 0.56443613539192 204.383 > 56 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.700456519999999 0.000000000000000 0.000000000000000 b 0.000000000000000 21.729468069999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.323217700000002 Atomic positions (fractional): *1 S 0.30666765770931 0.58457269127298 0.03392546531052 32.065 > 1 2 S 0.80666765770931 0.58457269127298 0.03392546531052 32.065 > 1 3 S 0.05666765770931 0.91542730872702 0.96607453468948 32.065 > 2 4 S 0.55666765770931 0.91542730872702 0.96607453468948 32.065 > 2 5 S 0.44333234229069 0.41542730872702 0.53392546531052 32.065 > 3 6 S 0.94333234229069 0.41542730872702 0.53392546531052 32.065 > 3 7 S 0.19333234229069 0.08457269127298 0.46607453468948 32.065 > 4 8 S 0.69333234229069 0.08457269127298 0.46607453468948 32.065 > 4 9 S 0.19333234229069 0.41542730872702 0.96607453468948 32.065 > 5 10 S 0.69333234229069 0.41542730872702 0.96607453468948 32.065 > 5 11 S 0.44333234229069 0.08457269127298 0.03392546531052 32.065 > 6 12 S 0.94333234229069 0.08457269127298 0.03392546531052 32.065 > 6 13 S 0.05666765770931 0.58457269127298 0.46607453468948 32.065 > 7 14 S 0.55666765770931 0.58457269127298 0.46607453468948 32.065 > 7 15 S 0.30666765770931 0.91542730872702 0.53392546531052 32.065 > 8 16 S 0.80666765770931 0.91542730872702 0.53392546531052 32.065 > 8 *17 S 0.07732027341658 0.56216092913380 0.82584302752144 32.065 > 9 18 S 0.57732027341658 0.56216092913380 0.82584302752144 32.065 > 9 19 S 0.32732027341658 0.93783907086620 0.17415697247856 32.065 > 10 20 S 0.82732027341658 0.93783907086620 0.17415697247856 32.065 > 10 21 S 0.17267972658342 0.43783907086620 0.32584302752144 32.065 > 11 22 S 0.67267972658342 0.43783907086620 0.32584302752144 32.065 > 11 23 S 0.42267972658342 0.06216092913379 0.67415697247856 32.065 > 12 24 S 0.92267972658342 0.06216092913379 0.67415697247856 32.065 > 12 25 S 0.42267972658342 0.43783907086620 0.17415697247856 32.065 > 13 26 S 0.92267972658342 0.43783907086620 0.17415697247856 32.065 > 13 27 S 0.17267972658342 0.06216092913379 0.82584302752144 32.065 > 14 28 S 0.67267972658342 0.06216092913379 0.82584302752144 32.065 > 14 29 S 0.32732027341658 0.56216092913380 0.67415697247856 32.065 > 15 30 S 0.82732027341658 0.56216092913380 0.67415697247856 32.065 > 15 31 S 0.07732027341658 0.93783907086620 0.32584302752144 32.065 > 16 32 S 0.57732027341658 0.93783907086620 0.32584302752144 32.065 > 16 *33 S 0.11026190662529 0.70461546278207 0.72940328787453 32.065 > 17 34 S 0.61026190662529 0.70461546278207 0.72940328787453 32.065 > 17 35 S 0.36026190662529 0.79538453721793 0.27059671212547 32.065 > 18 36 S 0.86026190662529 0.79538453721793 0.27059671212547 32.065 > 18 37 S 0.13973809337471 0.29538453721793 0.22940328787453 32.065 > 19 38 S 0.63973809337471 0.29538453721793 0.22940328787453 32.065 > 19 39 S 0.38973809337471 0.20461546278207 0.77059671212547 32.065 > 20 40 S 0.88973809337471 0.20461546278207 0.77059671212547 32.065 > 20 41 S 0.38973809337471 0.29538453721793 0.27059671212547 32.065 > 21 42 S 0.88973809337471 0.29538453721793 0.27059671212547 32.065 > 21 43 S 0.13973809337471 0.20461546278207 0.72940328787453 32.065 > 22 44 S 0.63973809337471 0.20461546278207 0.72940328787453 32.065 > 22 45 S 0.36026190662529 0.70461546278207 0.77059671212547 32.065 > 23 46 S 0.86026190662529 0.70461546278207 0.77059671212547 32.065 > 23 47 S 0.11026190662529 0.79538453721793 0.22940328787453 32.065 > 24 48 S 0.61026190662529 0.79538453721793 0.22940328787453 32.065 > 24 *49 S 0.21755837079200 0.83693748790357 0.57343449091670 32.065 > 25 50 S 0.71755837079200 0.83693748790357 0.57343449091670 32.065 > 25 51 S 0.46755837079200 0.66306251209643 0.42656550908330 32.065 > 26 52 S 0.96755837079200 0.66306251209643 0.42656550908330 32.065 > 26 53 S 0.03244162920800 0.16306251209643 0.07343449091670 32.065 > 27 54 S 0.53244162920800 0.16306251209643 0.07343449091670 32.065 > 27 55 S 0.28244162920800 0.33693748790356 0.92656550908330 32.065 > 28 56 S 0.78244162920800 0.33693748790356 0.92656550908330 32.065 > 28 57 S 0.28244162920800 0.16306251209643 0.42656550908330 32.065 > 29 58 S 0.78244162920800 0.16306251209643 0.42656550908330 32.065 > 29 59 S 0.03244162920800 0.33693748790356 0.57343449091670 32.065 > 30 60 S 0.53244162920800 0.33693748790356 0.57343449091670 32.065 > 30 61 S 0.46755837079200 0.83693748790357 0.92656550908330 32.065 > 31 62 S 0.96755837079200 0.83693748790357 0.92656550908330 32.065 > 31 63 S 0.21755837079200 0.66306251209643 0.07343449091670 32.065 > 32 64 S 0.71755837079200 0.66306251209643 0.07343449091670 32.065 > 32 *65 Ti 0.23205510369914 0.62951286748797 0.82138667661299 47.867 > 33 66 Ti 0.73205510369914 0.62951286748797 0.82138667661299 47.867 > 33 67 Ti 0.48205510369914 0.87048713251203 0.17861332338701 47.867 > 34 68 Ti 0.98205510369914 0.87048713251203 0.17861332338701 47.867 > 34 69 Ti 0.01794489630086 0.37048713251203 0.32138667661299 47.867 > 35 70 Ti 0.51794489630086 0.37048713251203 0.32138667661299 47.867 > 35 71 Ti 0.26794489630086 0.12951286748797 0.67861332338701 47.867 > 36 72 Ti 0.76794489630086 0.12951286748797 0.67861332338701 47.867 > 36 73 Ti 0.26794489630086 0.37048713251203 0.17861332338701 47.867 > 37 74 Ti 0.76794489630086 0.37048713251203 0.17861332338701 47.867 > 37 75 Ti 0.01794489630086 0.12951286748797 0.82138667661299 47.867 > 38 76 Ti 0.51794489630086 0.12951286748797 0.82138667661299 47.867 > 38 77 Ti 0.48205510369914 0.62951286748797 0.67861332338701 47.867 > 39 78 Ti 0.98205510369914 0.62951286748797 0.67861332338701 47.867 > 39 79 Ti 0.23205510369914 0.87048713251203 0.32138667661299 47.867 > 40 80 Ti 0.73205510369914 0.87048713251203 0.32138667661299 47.867 > 40 *81 Tl 0.08832417804153 0.54104918744850 0.14477738385574 204.383 > 41 82 Tl 0.58832417804153 0.54104918744850 0.14477738385574 204.383 > 41 83 Tl 0.33832417804153 0.95895081255150 0.85522261614426 204.383 > 42 84 Tl 0.83832417804153 0.95895081255150 0.85522261614426 204.383 > 42 85 Tl 0.16167582195847 0.45895081255150 0.64477738385574 204.383 > 43 86 Tl 0.66167582195847 0.45895081255150 0.64477738385574 204.383 > 43 87 Tl 0.41167582195847 0.04104918744850 0.35522261614426 204.383 > 44 88 Tl 0.91167582195847 0.04104918744850 0.35522261614426 204.383 > 44 89 Tl 0.41167582195847 0.45895081255150 0.85522261614426 204.383 > 45 90 Tl 0.91167582195847 0.45895081255150 0.85522261614426 204.383 > 45 91 Tl 0.16167582195847 0.04104918744850 0.14477738385574 204.383 > 46 92 Tl 0.66167582195847 0.04104918744850 0.14477738385574 204.383 > 46 93 Tl 0.33832417804153 0.54104918744850 0.35522261614426 204.383 > 47 94 Tl 0.83832417804153 0.54104918744850 0.35522261614426 204.383 > 47 95 Tl 0.08832417804153 0.95895081255150 0.64477738385574 204.383 > 48 96 Tl 0.58832417804153 0.95895081255150 0.64477738385574 204.383 > 48 *97 Tl 0.46345716191472 0.69684990272323 0.06443613539192 204.383 > 49 98 Tl 0.96345716191472 0.69684990272323 0.06443613539192 204.383 > 49 99 Tl 0.21345716191472 0.80315009727677 0.93556386460808 204.383 > 50 100 Tl 0.71345716191472 0.80315009727677 0.93556386460808 204.383 > 50 101 Tl 0.28654283808528 0.30315009727677 0.56443613539192 204.383 > 51 102 Tl 0.78654283808528 0.30315009727677 0.56443613539192 204.383 > 51 103 Tl 0.03654283808528 0.19684990272323 0.43556386460808 204.383 > 52 104 Tl 0.53654283808528 0.19684990272323 0.43556386460808 204.383 > 52 105 Tl 0.03654283808528 0.30315009727677 0.93556386460808 204.383 > 53 106 Tl 0.53654283808528 0.30315009727677 0.93556386460808 204.383 > 53 107 Tl 0.28654283808528 0.19684990272323 0.06443613539192 204.383 > 54 108 Tl 0.78654283808528 0.19684990272323 0.06443613539192 204.383 > 54 109 Tl 0.21345716191472 0.69684990272323 0.43556386460808 204.383 > 55 110 Tl 0.71345716191472 0.69684990272323 0.43556386460808 204.383 > 55 111 Tl 0.46345716191472 0.80315009727677 0.56443613539192 204.383 > 56 112 Tl 0.96345716191472 0.80315009727677 0.56443613539192 204.383 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.8304172 0.0000000 0.0000000 0.0000000 10.5355775 0.0000000 0.0000000 0.0000000 10.1439733 -------------------------- Born effective charges -------------------------- 1 S -1.7218288 0.3095631 -0.7356923 0.0725264 -1.2772924 0.5519641 -0.6970485 0.9937862 -2.0867856 2 S -1.7218288 -0.3095631 0.7356923 -0.0725264 -1.2772924 0.5519641 0.6970485 0.9937862 -2.0867856 3 S -1.7218288 0.3095631 0.7356923 0.0725264 -1.2772924 -0.5519641 0.6970485 -0.9937862 -2.0867856 4 S -1.7218288 -0.3095631 -0.7356923 -0.0725264 -1.2772924 -0.5519641 -0.6970485 -0.9937862 -2.0867856 5 S -1.7218288 0.3095631 -0.7356923 0.0725264 -1.2772924 0.5519641 -0.6970485 0.9937862 -2.0867856 6 S -1.7218288 -0.3095631 0.7356923 -0.0725264 -1.2772924 0.5519641 0.6970485 0.9937862 -2.0867856 7 S -1.7218288 0.3095631 0.7356923 0.0725264 -1.2772924 -0.5519641 0.6970485 -0.9937862 -2.0867856 8 S -1.7218288 -0.3095631 -0.7356923 -0.0725264 -1.2772924 -0.5519641 -0.6970485 -0.9937862 -2.0867856 9 S -3.9219072 -0.1100074 -0.8420611 -0.4003288 -2.9014767 0.6529102 -0.4450330 0.6947283 -2.0268476 10 S -3.9219072 0.1100074 0.8420611 0.4003288 -2.9014767 0.6529102 0.4450330 0.6947283 -2.0268476 11 S -3.9219072 -0.1100074 0.8420611 -0.4003288 -2.9014767 -0.6529102 0.4450330 -0.6947283 -2.0268476 12 S -3.9219072 0.1100074 -0.8420611 0.4003288 -2.9014767 -0.6529102 -0.4450330 -0.6947283 -2.0268476 13 S -3.9219072 -0.1100074 -0.8420611 -0.4003288 -2.9014767 0.6529102 -0.4450330 0.6947283 -2.0268476 14 S -3.9219072 0.1100074 0.8420611 0.4003288 -2.9014767 0.6529102 0.4450330 0.6947283 -2.0268476 15 S -3.9219072 -0.1100074 0.8420611 -0.4003288 -2.9014767 -0.6529102 0.4450330 -0.6947283 -2.0268476 16 S -3.9219072 0.1100074 -0.8420611 0.4003288 -2.9014767 -0.6529102 -0.4450330 -0.6947283 -2.0268476 17 S -4.0775459 0.1633166 -1.0034553 -0.3881720 -2.6311978 0.2170272 -0.4632638 0.2111173 -1.8008560 18 S -4.0775459 -0.1633166 1.0034553 0.3881720 -2.6311978 0.2170272 0.4632638 0.2111173 -1.8008560 19 S -4.0775459 0.1633166 1.0034553 -0.3881720 -2.6311978 -0.2170272 0.4632638 -0.2111173 -1.8008560 20 S -4.0775459 -0.1633166 -1.0034553 0.3881720 -2.6311978 -0.2170272 -0.4632638 -0.2111173 -1.8008560 21 S -4.0775459 0.1633166 -1.0034553 -0.3881720 -2.6311978 0.2170272 -0.4632638 0.2111173 -1.8008560 22 S -4.0775459 -0.1633166 1.0034553 0.3881720 -2.6311978 0.2170272 0.4632638 0.2111173 -1.8008560 23 S -4.0775459 0.1633166 1.0034553 -0.3881720 -2.6311978 -0.2170272 0.4632638 -0.2111173 -1.8008560 24 S -4.0775459 -0.1633166 -1.0034553 0.3881720 -2.6311978 -0.2170272 -0.4632638 -0.2111173 -1.8008560 25 S -1.3907016 0.0385786 0.8175887 0.2457598 -0.9244732 0.3580113 0.3649064 0.4752495 -2.0955134 26 S -1.3907016 -0.0385786 -0.8175887 -0.2457598 -0.9244732 0.3580113 -0.3649064 0.4752495 -2.0955134 27 S -1.3907016 0.0385786 -0.8175887 0.2457598 -0.9244732 -0.3580113 -0.3649064 -0.4752495 -2.0955134 28 S -1.3907016 -0.0385786 0.8175887 -0.2457598 -0.9244732 -0.3580113 0.3649064 -0.4752495 -2.0955134 29 S -1.3907016 0.0385786 0.8175887 0.2457598 -0.9244732 0.3580113 0.3649064 0.4752495 -2.0955134 30 S -1.3907016 -0.0385786 -0.8175887 -0.2457598 -0.9244732 0.3580113 -0.3649064 0.4752495 -2.0955134 31 S -1.3907016 0.0385786 -0.8175887 0.2457598 -0.9244732 -0.3580113 -0.3649064 -0.4752495 -2.0955134 32 S -1.3907016 -0.0385786 0.8175887 -0.2457598 -0.9244732 -0.3580113 0.3649064 -0.4752495 -2.0955134 33 Ti 6.8754817 -0.5680886 -0.8629119 0.1572122 2.9992960 0.2855758 0.0801672 0.0531261 2.9908051 34 Ti 6.8754817 0.5680886 0.8629119 -0.1572122 2.9992960 0.2855758 -0.0801672 0.0531261 2.9908051 35 Ti 6.8754817 -0.5680886 0.8629119 0.1572122 2.9992960 -0.2855758 -0.0801672 -0.0531261 2.9908051 36 Ti 6.8754817 0.5680886 -0.8629119 -0.1572122 2.9992960 -0.2855758 0.0801672 -0.0531261 2.9908051 37 Ti 6.8754817 -0.5680886 -0.8629119 0.1572122 2.9992960 0.2855758 0.0801672 0.0531261 2.9908051 38 Ti 6.8754817 0.5680886 0.8629119 -0.1572122 2.9992960 0.2855758 -0.0801672 0.0531261 2.9908051 39 Ti 6.8754817 -0.5680886 0.8629119 0.1572122 2.9992960 -0.2855758 -0.0801672 -0.0531261 2.9908051 40 Ti 6.8754817 0.5680886 -0.8629119 -0.1572122 2.9992960 -0.2855758 0.0801672 -0.0531261 2.9908051 41 Tl 1.8838084 0.2908320 -0.2407779 0.5561619 2.3921205 -0.9325453 -0.3104794 -1.0194063 2.6927701 42 Tl 1.8838084 -0.2908320 0.2407779 -0.5561619 2.3921205 -0.9325453 0.3104794 -1.0194063 2.6927701 43 Tl 1.8838084 0.2908320 0.2407779 0.5561619 2.3921205 0.9325453 0.3104794 1.0194063 2.6927701 44 Tl 1.8838084 -0.2908320 -0.2407779 -0.5561619 2.3921205 0.9325453 -0.3104794 1.0194063 2.6927701 45 Tl 1.8838084 0.2908320 -0.2407779 0.5561619 2.3921205 -0.9325453 -0.3104794 -1.0194063 2.6927701 46 Tl 1.8838084 -0.2908320 0.2407779 -0.5561619 2.3921205 -0.9325453 0.3104794 -1.0194063 2.6927701 47 Tl 1.8838084 0.2908320 0.2407779 0.5561619 2.3921205 0.9325453 0.3104794 1.0194063 2.6927701 48 Tl 1.8838084 -0.2908320 -0.2407779 -0.5561619 2.3921205 0.9325453 -0.3104794 1.0194063 2.6927701 49 Tl 2.3526933 0.2081384 0.3236124 0.3205793 2.3430237 0.7908902 0.2248483 0.6741614 2.3264275 50 Tl 2.3526933 -0.2081384 -0.3236124 -0.3205793 2.3430237 0.7908902 -0.2248483 0.6741614 2.3264275 51 Tl 2.3526933 0.2081384 -0.3236124 0.3205793 2.3430237 -0.7908902 -0.2248483 -0.6741614 2.3264275 52 Tl 2.3526933 -0.2081384 0.3236124 -0.3205793 2.3430237 -0.7908902 0.2248483 -0.6741614 2.3264275 53 Tl 2.3526933 0.2081384 0.3236124 0.3205793 2.3430237 0.7908902 0.2248483 0.6741614 2.3264275 54 Tl 2.3526933 -0.2081384 -0.3236124 -0.3205793 2.3430237 0.7908902 -0.2248483 0.6741614 2.3264275 55 Tl 2.3526933 0.2081384 -0.3236124 0.3205793 2.3430237 -0.7908902 -0.2248483 -0.6741614 2.3264275 56 Tl 2.3526933 -0.2081384 0.3236124 -0.3205793 2.3430237 -0.7908902 0.2248483 -0.6741614 2.3264275 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3654 Number of blocks in projector: 3654 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: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (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: 784 / 784 (1) 270 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (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: 784 / 784 (1) 270 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (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: 784 / 784 (1) 270 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 434 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 434 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 434 Use standard eigh solver. Tree of FC basis block matrices: - (3654, 3591), data: False |-- (434, 427), data: True |-- (434, 427), data: True |-- (434, 427), data: True |-- (784, 770), data: False |-- (784, 14), data: (784, 28) @ (28, 14) |-- (284, 270), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (784, 770), data: False |-- (784, 14), data: (784, 28) @ (28, 14) |-- (284, 270), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (784, 770), data: False |-- (784, 14), data: (784, 28) @ (28, 14) |-- (284, 270), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 880 - Time: 1.055 Solver_block: 200 / 880 - Time: 0.887 Solver_block: 300 / 880 - Time: 0.884 Solver_block: 400 / 880 - Time: 0.874 Solver_block: 500 / 880 - Time: 0.885 Solver_block: 600 / 880 - Time: 0.868 Solver_block: 700 / 880 - Time: 0.877 Solver_block: 800 / 880 - Time: 0.880 Solver_block: 880 / 880 - Time: 0.719 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 8.102 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3654 Number of blocks in projector: 3654 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: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (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: 784 / 784 (1) 270 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (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: 784 / 784 (1) 270 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (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: 784 / 784 (1) 270 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 434 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 434 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 434 Use standard eigh solver. Tree of FC basis block matrices: - (3654, 3591), data: False |-- (434, 427), data: True |-- (434, 427), data: True |-- (434, 427), data: True |-- (784, 770), data: False |-- (784, 14), data: (784, 28) @ (28, 14) |-- (284, 270), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (784, 770), data: False |-- (784, 14), data: (784, 28) @ (28, 14) |-- (284, 270), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (784, 770), data: False |-- (784, 14), data: (784, 28) @ (28, 14) |-- (284, 270), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:38:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:38:35]------------------------- 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 6.350228260000000 0.000000000000000 0.000000000000000 b 0.000000000000000 21.729468069999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.323217700000002 Atomic positions (fractional): 1 S 0.61333531541862 0.58457269127298 0.03392546531052 32.065 2 S 0.11333531541862 0.91542730872702 0.96607453468948 32.065 3 S 0.88666468458138 0.41542730872702 0.53392546531052 32.065 4 S 0.38666468458138 0.08457269127298 0.46607453468948 32.065 5 S 0.38666468458138 0.41542730872702 0.96607453468948 32.065 6 S 0.88666468458138 0.08457269127298 0.03392546531052 32.065 7 S 0.11333531541862 0.58457269127298 0.46607453468948 32.065 8 S 0.61333531541862 0.91542730872702 0.53392546531052 32.065 9 S 0.15464054683316 0.56216092913380 0.82584302752144 32.065 10 S 0.65464054683316 0.93783907086620 0.17415697247856 32.065 11 S 0.34535945316684 0.43783907086620 0.32584302752144 32.065 12 S 0.84535945316684 0.06216092913379 0.67415697247856 32.065 13 S 0.84535945316684 0.43783907086620 0.17415697247856 32.065 14 S 0.34535945316684 0.06216092913379 0.82584302752144 32.065 15 S 0.65464054683316 0.56216092913380 0.67415697247856 32.065 16 S 0.15464054683316 0.93783907086620 0.32584302752144 32.065 17 S 0.22052381325059 0.70461546278207 0.72940328787453 32.065 18 S 0.72052381325059 0.79538453721793 0.27059671212547 32.065 19 S 0.27947618674941 0.29538453721793 0.22940328787453 32.065 20 S 0.77947618674941 0.20461546278207 0.77059671212547 32.065 21 S 0.77947618674941 0.29538453721793 0.27059671212547 32.065 22 S 0.27947618674941 0.20461546278207 0.72940328787453 32.065 23 S 0.72052381325059 0.70461546278207 0.77059671212547 32.065 24 S 0.22052381325059 0.79538453721793 0.22940328787453 32.065 25 S 0.43511674158399 0.83693748790357 0.57343449091670 32.065 26 S 0.93511674158399 0.66306251209643 0.42656550908330 32.065 27 S 0.06488325841601 0.16306251209643 0.07343449091670 32.065 28 S 0.56488325841601 0.33693748790356 0.92656550908330 32.065 29 S 0.56488325841601 0.16306251209643 0.42656550908330 32.065 30 S 0.06488325841601 0.33693748790356 0.57343449091670 32.065 31 S 0.93511674158399 0.83693748790357 0.92656550908330 32.065 32 S 0.43511674158399 0.66306251209643 0.07343449091670 32.065 33 Ti 0.46411020739828 0.62951286748797 0.82138667661299 47.867 34 Ti 0.96411020739828 0.87048713251203 0.17861332338701 47.867 35 Ti 0.03588979260172 0.37048713251203 0.32138667661299 47.867 36 Ti 0.53588979260172 0.12951286748797 0.67861332338701 47.867 37 Ti 0.53588979260172 0.37048713251203 0.17861332338701 47.867 38 Ti 0.03588979260172 0.12951286748797 0.82138667661299 47.867 39 Ti 0.96411020739828 0.62951286748797 0.67861332338701 47.867 40 Ti 0.46411020739828 0.87048713251203 0.32138667661299 47.867 41 Tl 0.17664835608306 0.54104918744850 0.14477738385574 204.383 42 Tl 0.67664835608305 0.95895081255150 0.85522261614426 204.383 43 Tl 0.32335164391694 0.45895081255150 0.64477738385574 204.383 44 Tl 0.82335164391695 0.04104918744850 0.35522261614426 204.383 45 Tl 0.82335164391695 0.45895081255150 0.85522261614426 204.383 46 Tl 0.32335164391694 0.04104918744850 0.14477738385574 204.383 47 Tl 0.67664835608305 0.54104918744850 0.35522261614426 204.383 48 Tl 0.17664835608306 0.95895081255150 0.64477738385574 204.383 49 Tl 0.92691432382944 0.69684990272323 0.06443613539192 204.383 50 Tl 0.42691432382944 0.80315009727677 0.93556386460808 204.383 51 Tl 0.57308567617056 0.30315009727677 0.56443613539192 204.383 52 Tl 0.07308567617056 0.19684990272323 0.43556386460808 204.383 53 Tl 0.07308567617056 0.30315009727677 0.93556386460808 204.383 54 Tl 0.57308567617056 0.19684990272323 0.06443613539192 204.383 55 Tl 0.42691432382944 0.69684990272323 0.43556386460808 204.383 56 Tl 0.92691432382944 0.80315009727677 0.56443613539192 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.700456519999999 0.000000000000000 0.000000000000000 b 0.000000000000000 21.729468069999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.323217700000002 Atomic positions (fractional): 1 S 0.30666765770931 0.58457269127298 0.03392546531052 32.065 > 1 2 S 0.80666765770931 0.58457269127298 0.03392546531052 32.065 > 1 3 S 0.05666765770931 0.91542730872702 0.96607453468948 32.065 > 3 4 S 0.55666765770931 0.91542730872702 0.96607453468948 32.065 > 3 5 S 0.44333234229069 0.41542730872702 0.53392546531052 32.065 > 5 6 S 0.94333234229069 0.41542730872702 0.53392546531052 32.065 > 5 7 S 0.19333234229069 0.08457269127298 0.46607453468948 32.065 > 7 8 S 0.69333234229069 0.08457269127298 0.46607453468948 32.065 > 7 9 S 0.19333234229069 0.41542730872702 0.96607453468948 32.065 > 9 10 S 0.69333234229069 0.41542730872702 0.96607453468948 32.065 > 9 11 S 0.44333234229069 0.08457269127298 0.03392546531052 32.065 > 11 12 S 0.94333234229069 0.08457269127298 0.03392546531052 32.065 > 11 13 S 0.05666765770931 0.58457269127298 0.46607453468948 32.065 > 13 14 S 0.55666765770931 0.58457269127298 0.46607453468948 32.065 > 13 15 S 0.30666765770931 0.91542730872702 0.53392546531052 32.065 > 15 16 S 0.80666765770931 0.91542730872702 0.53392546531052 32.065 > 15 17 S 0.07732027341658 0.56216092913380 0.82584302752144 32.065 > 17 18 S 0.57732027341658 0.56216092913380 0.82584302752144 32.065 > 17 19 S 0.32732027341658 0.93783907086620 0.17415697247856 32.065 > 19 20 S 0.82732027341658 0.93783907086620 0.17415697247856 32.065 > 19 21 S 0.17267972658342 0.43783907086620 0.32584302752144 32.065 > 21 22 S 0.67267972658342 0.43783907086620 0.32584302752144 32.065 > 21 23 S 0.42267972658342 0.06216092913379 0.67415697247856 32.065 > 23 24 S 0.92267972658342 0.06216092913379 0.67415697247856 32.065 > 23 25 S 0.42267972658342 0.43783907086620 0.17415697247856 32.065 > 25 26 S 0.92267972658342 0.43783907086620 0.17415697247856 32.065 > 25 27 S 0.17267972658342 0.06216092913379 0.82584302752144 32.065 > 27 28 S 0.67267972658342 0.06216092913379 0.82584302752144 32.065 > 27 29 S 0.32732027341658 0.56216092913380 0.67415697247856 32.065 > 29 30 S 0.82732027341658 0.56216092913380 0.67415697247856 32.065 > 29 31 S 0.07732027341658 0.93783907086620 0.32584302752144 32.065 > 31 32 S 0.57732027341658 0.93783907086620 0.32584302752144 32.065 > 31 33 S 0.11026190662529 0.70461546278207 0.72940328787453 32.065 > 33 34 S 0.61026190662529 0.70461546278207 0.72940328787453 32.065 > 33 35 S 0.36026190662529 0.79538453721793 0.27059671212547 32.065 > 35 36 S 0.86026190662529 0.79538453721793 0.27059671212547 32.065 > 35 37 S 0.13973809337471 0.29538453721793 0.22940328787453 32.065 > 37 38 S 0.63973809337471 0.29538453721793 0.22940328787453 32.065 > 37 39 S 0.38973809337471 0.20461546278207 0.77059671212547 32.065 > 39 40 S 0.88973809337471 0.20461546278207 0.77059671212547 32.065 > 39 41 S 0.38973809337471 0.29538453721793 0.27059671212547 32.065 > 41 42 S 0.88973809337471 0.29538453721793 0.27059671212547 32.065 > 41 43 S 0.13973809337471 0.20461546278207 0.72940328787453 32.065 > 43 44 S 0.63973809337471 0.20461546278207 0.72940328787453 32.065 > 43 45 S 0.36026190662529 0.70461546278207 0.77059671212547 32.065 > 45 46 S 0.86026190662529 0.70461546278207 0.77059671212547 32.065 > 45 47 S 0.11026190662529 0.79538453721793 0.22940328787453 32.065 > 47 48 S 0.61026190662529 0.79538453721793 0.22940328787453 32.065 > 47 49 S 0.21755837079200 0.83693748790357 0.57343449091670 32.065 > 49 50 S 0.71755837079200 0.83693748790357 0.57343449091670 32.065 > 49 51 S 0.46755837079200 0.66306251209643 0.42656550908330 32.065 > 51 52 S 0.96755837079200 0.66306251209643 0.42656550908330 32.065 > 51 53 S 0.03244162920800 0.16306251209643 0.07343449091670 32.065 > 53 54 S 0.53244162920800 0.16306251209643 0.07343449091670 32.065 > 53 55 S 0.28244162920800 0.33693748790356 0.92656550908330 32.065 > 55 56 S 0.78244162920800 0.33693748790356 0.92656550908330 32.065 > 55 57 S 0.28244162920800 0.16306251209643 0.42656550908330 32.065 > 57 58 S 0.78244162920800 0.16306251209643 0.42656550908330 32.065 > 57 59 S 0.03244162920800 0.33693748790356 0.57343449091670 32.065 > 59 60 S 0.53244162920800 0.33693748790356 0.57343449091670 32.065 > 59 61 S 0.46755837079200 0.83693748790357 0.92656550908330 32.065 > 61 62 S 0.96755837079200 0.83693748790357 0.92656550908330 32.065 > 61 63 S 0.21755837079200 0.66306251209643 0.07343449091670 32.065 > 63 64 S 0.71755837079200 0.66306251209643 0.07343449091670 32.065 > 63 65 Ti 0.23205510369914 0.62951286748797 0.82138667661299 47.867 > 65 66 Ti 0.73205510369914 0.62951286748797 0.82138667661299 47.867 > 65 67 Ti 0.48205510369914 0.87048713251203 0.17861332338701 47.867 > 67 68 Ti 0.98205510369914 0.87048713251203 0.17861332338701 47.867 > 67 69 Ti 0.01794489630086 0.37048713251203 0.32138667661299 47.867 > 69 70 Ti 0.51794489630086 0.37048713251203 0.32138667661299 47.867 > 69 71 Ti 0.26794489630086 0.12951286748797 0.67861332338701 47.867 > 71 72 Ti 0.76794489630086 0.12951286748797 0.67861332338701 47.867 > 71 73 Ti 0.26794489630086 0.37048713251203 0.17861332338701 47.867 > 73 74 Ti 0.76794489630086 0.37048713251203 0.17861332338701 47.867 > 73 75 Ti 0.01794489630086 0.12951286748797 0.82138667661299 47.867 > 75 76 Ti 0.51794489630086 0.12951286748797 0.82138667661299 47.867 > 75 77 Ti 0.48205510369914 0.62951286748797 0.67861332338701 47.867 > 77 78 Ti 0.98205510369914 0.62951286748797 0.67861332338701 47.867 > 77 79 Ti 0.23205510369914 0.87048713251203 0.32138667661299 47.867 > 79 80 Ti 0.73205510369914 0.87048713251203 0.32138667661299 47.867 > 79 81 Tl 0.08832417804153 0.54104918744850 0.14477738385574 204.383 > 81 82 Tl 0.58832417804153 0.54104918744850 0.14477738385574 204.383 > 81 83 Tl 0.33832417804153 0.95895081255150 0.85522261614426 204.383 > 83 84 Tl 0.83832417804153 0.95895081255150 0.85522261614426 204.383 > 83 85 Tl 0.16167582195847 0.45895081255150 0.64477738385574 204.383 > 85 86 Tl 0.66167582195847 0.45895081255150 0.64477738385574 204.383 > 85 87 Tl 0.41167582195847 0.04104918744850 0.35522261614426 204.383 > 87 88 Tl 0.91167582195847 0.04104918744850 0.35522261614426 204.383 > 87 89 Tl 0.41167582195847 0.45895081255150 0.85522261614426 204.383 > 89 90 Tl 0.91167582195847 0.45895081255150 0.85522261614426 204.383 > 89 91 Tl 0.16167582195847 0.04104918744850 0.14477738385574 204.383 > 91 92 Tl 0.66167582195847 0.04104918744850 0.14477738385574 204.383 > 91 93 Tl 0.33832417804153 0.54104918744850 0.35522261614426 204.383 > 93 94 Tl 0.83832417804153 0.54104918744850 0.35522261614426 204.383 > 93 95 Tl 0.08832417804153 0.95895081255150 0.64477738385574 204.383 > 95 96 Tl 0.58832417804153 0.95895081255150 0.64477738385574 204.383 > 95 97 Tl 0.46345716191472 0.69684990272323 0.06443613539192 204.383 > 97 98 Tl 0.96345716191472 0.69684990272323 0.06443613539192 204.383 > 97 99 Tl 0.21345716191472 0.80315009727677 0.93556386460808 204.383 > 99 100 Tl 0.71345716191472 0.80315009727677 0.93556386460808 204.383 > 99 101 Tl 0.28654283808528 0.30315009727677 0.56443613539192 204.383 > 101 102 Tl 0.78654283808528 0.30315009727677 0.56443613539192 204.383 > 101 103 Tl 0.03654283808528 0.19684990272323 0.43556386460808 204.383 > 103 104 Tl 0.53654283808528 0.19684990272323 0.43556386460808 204.383 > 103 105 Tl 0.03654283808528 0.30315009727677 0.93556386460808 204.383 > 105 106 Tl 0.53654283808528 0.30315009727677 0.93556386460808 204.383 > 105 107 Tl 0.28654283808528 0.19684990272323 0.06443613539192 204.383 > 107 108 Tl 0.78654283808528 0.19684990272323 0.06443613539192 204.383 > 107 109 Tl 0.21345716191472 0.69684990272323 0.43556386460808 204.383 > 109 110 Tl 0.71345716191472 0.69684990272323 0.43556386460808 204.383 > 109 111 Tl 0.46345716191472 0.80315009727677 0.56443613539192 204.383 > 111 112 Tl 0.96345716191472 0.80315009727677 0.56443613539192 204.383 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.8304172 0.0000000 0.0000000 0.0000000 10.5355775 0.0000000 0.0000000 0.0000000 10.1439733 -------------------------- Born effective charges -------------------------- 1 S -1.7218288 0.3095631 -0.7356923 0.0725264 -1.2772924 0.5519641 -0.6970485 0.9937862 -2.0867856 2 S -1.7218288 -0.3095631 0.7356923 -0.0725264 -1.2772924 0.5519641 0.6970485 0.9937862 -2.0867856 3 S -1.7218288 0.3095631 0.7356923 0.0725264 -1.2772924 -0.5519641 0.6970485 -0.9937862 -2.0867856 4 S -1.7218288 -0.3095631 -0.7356923 -0.0725264 -1.2772924 -0.5519641 -0.6970485 -0.9937862 -2.0867856 5 S -1.7218288 0.3095631 -0.7356923 0.0725264 -1.2772924 0.5519641 -0.6970485 0.9937862 -2.0867856 6 S -1.7218288 -0.3095631 0.7356923 -0.0725264 -1.2772924 0.5519641 0.6970485 0.9937862 -2.0867856 7 S -1.7218288 0.3095631 0.7356923 0.0725264 -1.2772924 -0.5519641 0.6970485 -0.9937862 -2.0867856 8 S -1.7218288 -0.3095631 -0.7356923 -0.0725264 -1.2772924 -0.5519641 -0.6970485 -0.9937862 -2.0867856 9 S -3.9219072 -0.1100074 -0.8420611 -0.4003288 -2.9014767 0.6529102 -0.4450330 0.6947283 -2.0268476 10 S -3.9219072 0.1100074 0.8420611 0.4003288 -2.9014767 0.6529102 0.4450330 0.6947283 -2.0268476 11 S -3.9219072 -0.1100074 0.8420611 -0.4003288 -2.9014767 -0.6529102 0.4450330 -0.6947283 -2.0268476 12 S -3.9219072 0.1100074 -0.8420611 0.4003288 -2.9014767 -0.6529102 -0.4450330 -0.6947283 -2.0268476 13 S -3.9219072 -0.1100074 -0.8420611 -0.4003288 -2.9014767 0.6529102 -0.4450330 0.6947283 -2.0268476 14 S -3.9219072 0.1100074 0.8420611 0.4003288 -2.9014767 0.6529102 0.4450330 0.6947283 -2.0268476 15 S -3.9219072 -0.1100074 0.8420611 -0.4003288 -2.9014767 -0.6529102 0.4450330 -0.6947283 -2.0268476 16 S -3.9219072 0.1100074 -0.8420611 0.4003288 -2.9014767 -0.6529102 -0.4450330 -0.6947283 -2.0268476 17 S -4.0775459 0.1633166 -1.0034553 -0.3881720 -2.6311978 0.2170272 -0.4632638 0.2111173 -1.8008560 18 S -4.0775459 -0.1633166 1.0034553 0.3881720 -2.6311978 0.2170272 0.4632638 0.2111173 -1.8008560 19 S -4.0775459 0.1633166 1.0034553 -0.3881720 -2.6311978 -0.2170272 0.4632638 -0.2111173 -1.8008560 20 S -4.0775459 -0.1633166 -1.0034553 0.3881720 -2.6311978 -0.2170272 -0.4632638 -0.2111173 -1.8008560 21 S -4.0775459 0.1633166 -1.0034553 -0.3881720 -2.6311978 0.2170272 -0.4632638 0.2111173 -1.8008560 22 S -4.0775459 -0.1633166 1.0034553 0.3881720 -2.6311978 0.2170272 0.4632638 0.2111173 -1.8008560 23 S -4.0775459 0.1633166 1.0034553 -0.3881720 -2.6311978 -0.2170272 0.4632638 -0.2111173 -1.8008560 24 S -4.0775459 -0.1633166 -1.0034553 0.3881720 -2.6311978 -0.2170272 -0.4632638 -0.2111173 -1.8008560 25 S -1.3907016 0.0385786 0.8175887 0.2457598 -0.9244732 0.3580113 0.3649064 0.4752495 -2.0955134 26 S -1.3907016 -0.0385786 -0.8175887 -0.2457598 -0.9244732 0.3580113 -0.3649064 0.4752495 -2.0955134 27 S -1.3907016 0.0385786 -0.8175887 0.2457598 -0.9244732 -0.3580113 -0.3649064 -0.4752495 -2.0955134 28 S -1.3907016 -0.0385786 0.8175887 -0.2457598 -0.9244732 -0.3580113 0.3649064 -0.4752495 -2.0955134 29 S -1.3907016 0.0385786 0.8175887 0.2457598 -0.9244732 0.3580113 0.3649064 0.4752495 -2.0955134 30 S -1.3907016 -0.0385786 -0.8175887 -0.2457598 -0.9244732 0.3580113 -0.3649064 0.4752495 -2.0955134 31 S -1.3907016 0.0385786 -0.8175887 0.2457598 -0.9244732 -0.3580113 -0.3649064 -0.4752495 -2.0955134 32 S -1.3907016 -0.0385786 0.8175887 -0.2457598 -0.9244732 -0.3580113 0.3649064 -0.4752495 -2.0955134 33 Ti 6.8754817 -0.5680886 -0.8629119 0.1572122 2.9992960 0.2855758 0.0801672 0.0531261 2.9908051 34 Ti 6.8754817 0.5680886 0.8629119 -0.1572122 2.9992960 0.2855758 -0.0801672 0.0531261 2.9908051 35 Ti 6.8754817 -0.5680886 0.8629119 0.1572122 2.9992960 -0.2855758 -0.0801672 -0.0531261 2.9908051 36 Ti 6.8754817 0.5680886 -0.8629119 -0.1572122 2.9992960 -0.2855758 0.0801672 -0.0531261 2.9908051 37 Ti 6.8754817 -0.5680886 -0.8629119 0.1572122 2.9992960 0.2855758 0.0801672 0.0531261 2.9908051 38 Ti 6.8754817 0.5680886 0.8629119 -0.1572122 2.9992960 0.2855758 -0.0801672 0.0531261 2.9908051 39 Ti 6.8754817 -0.5680886 0.8629119 0.1572122 2.9992960 -0.2855758 -0.0801672 -0.0531261 2.9908051 40 Ti 6.8754817 0.5680886 -0.8629119 -0.1572122 2.9992960 -0.2855758 0.0801672 -0.0531261 2.9908051 41 Tl 1.8838084 0.2908320 -0.2407779 0.5561619 2.3921205 -0.9325453 -0.3104794 -1.0194063 2.6927701 42 Tl 1.8838084 -0.2908320 0.2407779 -0.5561619 2.3921205 -0.9325453 0.3104794 -1.0194063 2.6927701 43 Tl 1.8838084 0.2908320 0.2407779 0.5561619 2.3921205 0.9325453 0.3104794 1.0194063 2.6927701 44 Tl 1.8838084 -0.2908320 -0.2407779 -0.5561619 2.3921205 0.9325453 -0.3104794 1.0194063 2.6927701 45 Tl 1.8838084 0.2908320 -0.2407779 0.5561619 2.3921205 -0.9325453 -0.3104794 -1.0194063 2.6927701 46 Tl 1.8838084 -0.2908320 0.2407779 -0.5561619 2.3921205 -0.9325453 0.3104794 -1.0194063 2.6927701 47 Tl 1.8838084 0.2908320 0.2407779 0.5561619 2.3921205 0.9325453 0.3104794 1.0194063 2.6927701 48 Tl 1.8838084 -0.2908320 -0.2407779 -0.5561619 2.3921205 0.9325453 -0.3104794 1.0194063 2.6927701 49 Tl 2.3526933 0.2081384 0.3236124 0.3205793 2.3430237 0.7908902 0.2248483 0.6741614 2.3264275 50 Tl 2.3526933 -0.2081384 -0.3236124 -0.3205793 2.3430237 0.7908902 -0.2248483 0.6741614 2.3264275 51 Tl 2.3526933 0.2081384 -0.3236124 0.3205793 2.3430237 -0.7908902 -0.2248483 -0.6741614 2.3264275 52 Tl 2.3526933 -0.2081384 0.3236124 -0.3205793 2.3430237 -0.7908902 0.2248483 -0.6741614 2.3264275 53 Tl 2.3526933 0.2081384 0.3236124 0.3205793 2.3430237 0.7908902 0.2248483 0.6741614 2.3264275 54 Tl 2.3526933 -0.2081384 -0.3236124 -0.3205793 2.3430237 0.7908902 -0.2248483 0.6741614 2.3264275 55 Tl 2.3526933 0.2081384 -0.3236124 0.3205793 2.3430237 -0.7908902 -0.2248483 -0.6741614 2.3264275 56 Tl 2.3526933 -0.2081384 0.3236124 -0.3205793 2.3430237 -0.7908902 0.2248483 -0.6741614 2.3264275 ---------------------------------------------------------------------------- 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] 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 (zx) 0.00000000 (zx) 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 00:39:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:39:12]------------------------- 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 6.350228260000000 0.000000000000000 0.000000000000000 b 0.000000000000000 21.729468069999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.323217700000002 Atomic positions (fractional): 1 S 0.61333531541862 0.58457269127298 0.03392546531052 32.065 2 S 0.11333531541862 0.91542730872702 0.96607453468948 32.065 3 S 0.88666468458138 0.41542730872702 0.53392546531052 32.065 4 S 0.38666468458138 0.08457269127298 0.46607453468948 32.065 5 S 0.38666468458138 0.41542730872702 0.96607453468948 32.065 6 S 0.88666468458138 0.08457269127298 0.03392546531052 32.065 7 S 0.11333531541862 0.58457269127298 0.46607453468948 32.065 8 S 0.61333531541862 0.91542730872702 0.53392546531052 32.065 9 S 0.15464054683316 0.56216092913380 0.82584302752144 32.065 10 S 0.65464054683316 0.93783907086620 0.17415697247856 32.065 11 S 0.34535945316684 0.43783907086620 0.32584302752144 32.065 12 S 0.84535945316684 0.06216092913379 0.67415697247856 32.065 13 S 0.84535945316684 0.43783907086620 0.17415697247856 32.065 14 S 0.34535945316684 0.06216092913379 0.82584302752144 32.065 15 S 0.65464054683316 0.56216092913380 0.67415697247856 32.065 16 S 0.15464054683316 0.93783907086620 0.32584302752144 32.065 17 S 0.22052381325059 0.70461546278207 0.72940328787453 32.065 18 S 0.72052381325059 0.79538453721793 0.27059671212547 32.065 19 S 0.27947618674941 0.29538453721793 0.22940328787453 32.065 20 S 0.77947618674941 0.20461546278207 0.77059671212547 32.065 21 S 0.77947618674941 0.29538453721793 0.27059671212547 32.065 22 S 0.27947618674941 0.20461546278207 0.72940328787453 32.065 23 S 0.72052381325059 0.70461546278207 0.77059671212547 32.065 24 S 0.22052381325059 0.79538453721793 0.22940328787453 32.065 25 S 0.43511674158399 0.83693748790357 0.57343449091670 32.065 26 S 0.93511674158399 0.66306251209643 0.42656550908330 32.065 27 S 0.06488325841601 0.16306251209643 0.07343449091670 32.065 28 S 0.56488325841601 0.33693748790356 0.92656550908330 32.065 29 S 0.56488325841601 0.16306251209643 0.42656550908330 32.065 30 S 0.06488325841601 0.33693748790356 0.57343449091670 32.065 31 S 0.93511674158399 0.83693748790357 0.92656550908330 32.065 32 S 0.43511674158399 0.66306251209643 0.07343449091670 32.065 33 Ti 0.46411020739828 0.62951286748797 0.82138667661299 47.867 34 Ti 0.96411020739828 0.87048713251203 0.17861332338701 47.867 35 Ti 0.03588979260172 0.37048713251203 0.32138667661299 47.867 36 Ti 0.53588979260172 0.12951286748797 0.67861332338701 47.867 37 Ti 0.53588979260172 0.37048713251203 0.17861332338701 47.867 38 Ti 0.03588979260172 0.12951286748797 0.82138667661299 47.867 39 Ti 0.96411020739828 0.62951286748797 0.67861332338701 47.867 40 Ti 0.46411020739828 0.87048713251203 0.32138667661299 47.867 41 Tl 0.17664835608306 0.54104918744850 0.14477738385574 204.383 42 Tl 0.67664835608305 0.95895081255150 0.85522261614426 204.383 43 Tl 0.32335164391694 0.45895081255150 0.64477738385574 204.383 44 Tl 0.82335164391695 0.04104918744850 0.35522261614426 204.383 45 Tl 0.82335164391695 0.45895081255150 0.85522261614426 204.383 46 Tl 0.32335164391694 0.04104918744850 0.14477738385574 204.383 47 Tl 0.67664835608305 0.54104918744850 0.35522261614426 204.383 48 Tl 0.17664835608306 0.95895081255150 0.64477738385574 204.383 49 Tl 0.92691432382944 0.69684990272323 0.06443613539192 204.383 50 Tl 0.42691432382944 0.80315009727677 0.93556386460808 204.383 51 Tl 0.57308567617056 0.30315009727677 0.56443613539192 204.383 52 Tl 0.07308567617056 0.19684990272323 0.43556386460808 204.383 53 Tl 0.07308567617056 0.30315009727677 0.93556386460808 204.383 54 Tl 0.57308567617056 0.19684990272323 0.06443613539192 204.383 55 Tl 0.42691432382944 0.69684990272323 0.43556386460808 204.383 56 Tl 0.92691432382944 0.80315009727677 0.56443613539192 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.700456519999999 0.000000000000000 0.000000000000000 b 0.000000000000000 21.729468069999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.323217700000002 Atomic positions (fractional): 1 S 0.30666765770931 0.58457269127298 0.03392546531052 32.065 > 1 2 S 0.80666765770931 0.58457269127298 0.03392546531052 32.065 > 1 3 S 0.05666765770931 0.91542730872702 0.96607453468948 32.065 > 3 4 S 0.55666765770931 0.91542730872702 0.96607453468948 32.065 > 3 5 S 0.44333234229069 0.41542730872702 0.53392546531052 32.065 > 5 6 S 0.94333234229069 0.41542730872702 0.53392546531052 32.065 > 5 7 S 0.19333234229069 0.08457269127298 0.46607453468948 32.065 > 7 8 S 0.69333234229069 0.08457269127298 0.46607453468948 32.065 > 7 9 S 0.19333234229069 0.41542730872702 0.96607453468948 32.065 > 9 10 S 0.69333234229069 0.41542730872702 0.96607453468948 32.065 > 9 11 S 0.44333234229069 0.08457269127298 0.03392546531052 32.065 > 11 12 S 0.94333234229069 0.08457269127298 0.03392546531052 32.065 > 11 13 S 0.05666765770931 0.58457269127298 0.46607453468948 32.065 > 13 14 S 0.55666765770931 0.58457269127298 0.46607453468948 32.065 > 13 15 S 0.30666765770931 0.91542730872702 0.53392546531052 32.065 > 15 16 S 0.80666765770931 0.91542730872702 0.53392546531052 32.065 > 15 17 S 0.07732027341658 0.56216092913380 0.82584302752144 32.065 > 17 18 S 0.57732027341658 0.56216092913380 0.82584302752144 32.065 > 17 19 S 0.32732027341658 0.93783907086620 0.17415697247856 32.065 > 19 20 S 0.82732027341658 0.93783907086620 0.17415697247856 32.065 > 19 21 S 0.17267972658342 0.43783907086620 0.32584302752144 32.065 > 21 22 S 0.67267972658342 0.43783907086620 0.32584302752144 32.065 > 21 23 S 0.42267972658342 0.06216092913379 0.67415697247856 32.065 > 23 24 S 0.92267972658342 0.06216092913379 0.67415697247856 32.065 > 23 25 S 0.42267972658342 0.43783907086620 0.17415697247856 32.065 > 25 26 S 0.92267972658342 0.43783907086620 0.17415697247856 32.065 > 25 27 S 0.17267972658342 0.06216092913379 0.82584302752144 32.065 > 27 28 S 0.67267972658342 0.06216092913379 0.82584302752144 32.065 > 27 29 S 0.32732027341658 0.56216092913380 0.67415697247856 32.065 > 29 30 S 0.82732027341658 0.56216092913380 0.67415697247856 32.065 > 29 31 S 0.07732027341658 0.93783907086620 0.32584302752144 32.065 > 31 32 S 0.57732027341658 0.93783907086620 0.32584302752144 32.065 > 31 33 S 0.11026190662529 0.70461546278207 0.72940328787453 32.065 > 33 34 S 0.61026190662529 0.70461546278207 0.72940328787453 32.065 > 33 35 S 0.36026190662529 0.79538453721793 0.27059671212547 32.065 > 35 36 S 0.86026190662529 0.79538453721793 0.27059671212547 32.065 > 35 37 S 0.13973809337471 0.29538453721793 0.22940328787453 32.065 > 37 38 S 0.63973809337471 0.29538453721793 0.22940328787453 32.065 > 37 39 S 0.38973809337471 0.20461546278207 0.77059671212547 32.065 > 39 40 S 0.88973809337471 0.20461546278207 0.77059671212547 32.065 > 39 41 S 0.38973809337471 0.29538453721793 0.27059671212547 32.065 > 41 42 S 0.88973809337471 0.29538453721793 0.27059671212547 32.065 > 41 43 S 0.13973809337471 0.20461546278207 0.72940328787453 32.065 > 43 44 S 0.63973809337471 0.20461546278207 0.72940328787453 32.065 > 43 45 S 0.36026190662529 0.70461546278207 0.77059671212547 32.065 > 45 46 S 0.86026190662529 0.70461546278207 0.77059671212547 32.065 > 45 47 S 0.11026190662529 0.79538453721793 0.22940328787453 32.065 > 47 48 S 0.61026190662529 0.79538453721793 0.22940328787453 32.065 > 47 49 S 0.21755837079200 0.83693748790357 0.57343449091670 32.065 > 49 50 S 0.71755837079200 0.83693748790357 0.57343449091670 32.065 > 49 51 S 0.46755837079200 0.66306251209643 0.42656550908330 32.065 > 51 52 S 0.96755837079200 0.66306251209643 0.42656550908330 32.065 > 51 53 S 0.03244162920800 0.16306251209643 0.07343449091670 32.065 > 53 54 S 0.53244162920800 0.16306251209643 0.07343449091670 32.065 > 53 55 S 0.28244162920800 0.33693748790356 0.92656550908330 32.065 > 55 56 S 0.78244162920800 0.33693748790356 0.92656550908330 32.065 > 55 57 S 0.28244162920800 0.16306251209643 0.42656550908330 32.065 > 57 58 S 0.78244162920800 0.16306251209643 0.42656550908330 32.065 > 57 59 S 0.03244162920800 0.33693748790356 0.57343449091670 32.065 > 59 60 S 0.53244162920800 0.33693748790356 0.57343449091670 32.065 > 59 61 S 0.46755837079200 0.83693748790357 0.92656550908330 32.065 > 61 62 S 0.96755837079200 0.83693748790357 0.92656550908330 32.065 > 61 63 S 0.21755837079200 0.66306251209643 0.07343449091670 32.065 > 63 64 S 0.71755837079200 0.66306251209643 0.07343449091670 32.065 > 63 65 Ti 0.23205510369914 0.62951286748797 0.82138667661299 47.867 > 65 66 Ti 0.73205510369914 0.62951286748797 0.82138667661299 47.867 > 65 67 Ti 0.48205510369914 0.87048713251203 0.17861332338701 47.867 > 67 68 Ti 0.98205510369914 0.87048713251203 0.17861332338701 47.867 > 67 69 Ti 0.01794489630086 0.37048713251203 0.32138667661299 47.867 > 69 70 Ti 0.51794489630086 0.37048713251203 0.32138667661299 47.867 > 69 71 Ti 0.26794489630086 0.12951286748797 0.67861332338701 47.867 > 71 72 Ti 0.76794489630086 0.12951286748797 0.67861332338701 47.867 > 71 73 Ti 0.26794489630086 0.37048713251203 0.17861332338701 47.867 > 73 74 Ti 0.76794489630086 0.37048713251203 0.17861332338701 47.867 > 73 75 Ti 0.01794489630086 0.12951286748797 0.82138667661299 47.867 > 75 76 Ti 0.51794489630086 0.12951286748797 0.82138667661299 47.867 > 75 77 Ti 0.48205510369914 0.62951286748797 0.67861332338701 47.867 > 77 78 Ti 0.98205510369914 0.62951286748797 0.67861332338701 47.867 > 77 79 Ti 0.23205510369914 0.87048713251203 0.32138667661299 47.867 > 79 80 Ti 0.73205510369914 0.87048713251203 0.32138667661299 47.867 > 79 81 Tl 0.08832417804153 0.54104918744850 0.14477738385574 204.383 > 81 82 Tl 0.58832417804153 0.54104918744850 0.14477738385574 204.383 > 81 83 Tl 0.33832417804153 0.95895081255150 0.85522261614426 204.383 > 83 84 Tl 0.83832417804153 0.95895081255150 0.85522261614426 204.383 > 83 85 Tl 0.16167582195847 0.45895081255150 0.64477738385574 204.383 > 85 86 Tl 0.66167582195847 0.45895081255150 0.64477738385574 204.383 > 85 87 Tl 0.41167582195847 0.04104918744850 0.35522261614426 204.383 > 87 88 Tl 0.91167582195847 0.04104918744850 0.35522261614426 204.383 > 87 89 Tl 0.41167582195847 0.45895081255150 0.85522261614426 204.383 > 89 90 Tl 0.91167582195847 0.45895081255150 0.85522261614426 204.383 > 89 91 Tl 0.16167582195847 0.04104918744850 0.14477738385574 204.383 > 91 92 Tl 0.66167582195847 0.04104918744850 0.14477738385574 204.383 > 91 93 Tl 0.33832417804153 0.54104918744850 0.35522261614426 204.383 > 93 94 Tl 0.83832417804153 0.54104918744850 0.35522261614426 204.383 > 93 95 Tl 0.08832417804153 0.95895081255150 0.64477738385574 204.383 > 95 96 Tl 0.58832417804153 0.95895081255150 0.64477738385574 204.383 > 95 97 Tl 0.46345716191472 0.69684990272323 0.06443613539192 204.383 > 97 98 Tl 0.96345716191472 0.69684990272323 0.06443613539192 204.383 > 97 99 Tl 0.21345716191472 0.80315009727677 0.93556386460808 204.383 > 99 100 Tl 0.71345716191472 0.80315009727677 0.93556386460808 204.383 > 99 101 Tl 0.28654283808528 0.30315009727677 0.56443613539192 204.383 > 101 102 Tl 0.78654283808528 0.30315009727677 0.56443613539192 204.383 > 101 103 Tl 0.03654283808528 0.19684990272323 0.43556386460808 204.383 > 103 104 Tl 0.53654283808528 0.19684990272323 0.43556386460808 204.383 > 103 105 Tl 0.03654283808528 0.30315009727677 0.93556386460808 204.383 > 105 106 Tl 0.53654283808528 0.30315009727677 0.93556386460808 204.383 > 105 107 Tl 0.28654283808528 0.19684990272323 0.06443613539192 204.383 > 107 108 Tl 0.78654283808528 0.19684990272323 0.06443613539192 204.383 > 107 109 Tl 0.21345716191472 0.69684990272323 0.43556386460808 204.383 > 109 110 Tl 0.71345716191472 0.69684990272323 0.43556386460808 204.383 > 109 111 Tl 0.46345716191472 0.80315009727677 0.56443613539192 204.383 > 111 112 Tl 0.96345716191472 0.80315009727677 0.56443613539192 204.383 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.8304172 0.0000000 0.0000000 0.0000000 10.5355775 0.0000000 0.0000000 0.0000000 10.1439733 -------------------------- Born effective charges -------------------------- 1 S -1.7218288 0.3095631 -0.7356923 0.0725264 -1.2772924 0.5519641 -0.6970485 0.9937862 -2.0867856 2 S -1.7218288 -0.3095631 0.7356923 -0.0725264 -1.2772924 0.5519641 0.6970485 0.9937862 -2.0867856 3 S -1.7218288 0.3095631 0.7356923 0.0725264 -1.2772924 -0.5519641 0.6970485 -0.9937862 -2.0867856 4 S -1.7218288 -0.3095631 -0.7356923 -0.0725264 -1.2772924 -0.5519641 -0.6970485 -0.9937862 -2.0867856 5 S -1.7218288 0.3095631 -0.7356923 0.0725264 -1.2772924 0.5519641 -0.6970485 0.9937862 -2.0867856 6 S -1.7218288 -0.3095631 0.7356923 -0.0725264 -1.2772924 0.5519641 0.6970485 0.9937862 -2.0867856 7 S -1.7218288 0.3095631 0.7356923 0.0725264 -1.2772924 -0.5519641 0.6970485 -0.9937862 -2.0867856 8 S -1.7218288 -0.3095631 -0.7356923 -0.0725264 -1.2772924 -0.5519641 -0.6970485 -0.9937862 -2.0867856 9 S -3.9219072 -0.1100074 -0.8420611 -0.4003288 -2.9014767 0.6529102 -0.4450330 0.6947283 -2.0268476 10 S -3.9219072 0.1100074 0.8420611 0.4003288 -2.9014767 0.6529102 0.4450330 0.6947283 -2.0268476 11 S -3.9219072 -0.1100074 0.8420611 -0.4003288 -2.9014767 -0.6529102 0.4450330 -0.6947283 -2.0268476 12 S -3.9219072 0.1100074 -0.8420611 0.4003288 -2.9014767 -0.6529102 -0.4450330 -0.6947283 -2.0268476 13 S -3.9219072 -0.1100074 -0.8420611 -0.4003288 -2.9014767 0.6529102 -0.4450330 0.6947283 -2.0268476 14 S -3.9219072 0.1100074 0.8420611 0.4003288 -2.9014767 0.6529102 0.4450330 0.6947283 -2.0268476 15 S -3.9219072 -0.1100074 0.8420611 -0.4003288 -2.9014767 -0.6529102 0.4450330 -0.6947283 -2.0268476 16 S -3.9219072 0.1100074 -0.8420611 0.4003288 -2.9014767 -0.6529102 -0.4450330 -0.6947283 -2.0268476 17 S -4.0775459 0.1633166 -1.0034553 -0.3881720 -2.6311978 0.2170272 -0.4632638 0.2111173 -1.8008560 18 S -4.0775459 -0.1633166 1.0034553 0.3881720 -2.6311978 0.2170272 0.4632638 0.2111173 -1.8008560 19 S -4.0775459 0.1633166 1.0034553 -0.3881720 -2.6311978 -0.2170272 0.4632638 -0.2111173 -1.8008560 20 S -4.0775459 -0.1633166 -1.0034553 0.3881720 -2.6311978 -0.2170272 -0.4632638 -0.2111173 -1.8008560 21 S -4.0775459 0.1633166 -1.0034553 -0.3881720 -2.6311978 0.2170272 -0.4632638 0.2111173 -1.8008560 22 S -4.0775459 -0.1633166 1.0034553 0.3881720 -2.6311978 0.2170272 0.4632638 0.2111173 -1.8008560 23 S -4.0775459 0.1633166 1.0034553 -0.3881720 -2.6311978 -0.2170272 0.4632638 -0.2111173 -1.8008560 24 S -4.0775459 -0.1633166 -1.0034553 0.3881720 -2.6311978 -0.2170272 -0.4632638 -0.2111173 -1.8008560 25 S -1.3907016 0.0385786 0.8175887 0.2457598 -0.9244732 0.3580113 0.3649064 0.4752495 -2.0955134 26 S -1.3907016 -0.0385786 -0.8175887 -0.2457598 -0.9244732 0.3580113 -0.3649064 0.4752495 -2.0955134 27 S -1.3907016 0.0385786 -0.8175887 0.2457598 -0.9244732 -0.3580113 -0.3649064 -0.4752495 -2.0955134 28 S -1.3907016 -0.0385786 0.8175887 -0.2457598 -0.9244732 -0.3580113 0.3649064 -0.4752495 -2.0955134 29 S -1.3907016 0.0385786 0.8175887 0.2457598 -0.9244732 0.3580113 0.3649064 0.4752495 -2.0955134 30 S -1.3907016 -0.0385786 -0.8175887 -0.2457598 -0.9244732 0.3580113 -0.3649064 0.4752495 -2.0955134 31 S -1.3907016 0.0385786 -0.8175887 0.2457598 -0.9244732 -0.3580113 -0.3649064 -0.4752495 -2.0955134 32 S -1.3907016 -0.0385786 0.8175887 -0.2457598 -0.9244732 -0.3580113 0.3649064 -0.4752495 -2.0955134 33 Ti 6.8754817 -0.5680886 -0.8629119 0.1572122 2.9992960 0.2855758 0.0801672 0.0531261 2.9908051 34 Ti 6.8754817 0.5680886 0.8629119 -0.1572122 2.9992960 0.2855758 -0.0801672 0.0531261 2.9908051 35 Ti 6.8754817 -0.5680886 0.8629119 0.1572122 2.9992960 -0.2855758 -0.0801672 -0.0531261 2.9908051 36 Ti 6.8754817 0.5680886 -0.8629119 -0.1572122 2.9992960 -0.2855758 0.0801672 -0.0531261 2.9908051 37 Ti 6.8754817 -0.5680886 -0.8629119 0.1572122 2.9992960 0.2855758 0.0801672 0.0531261 2.9908051 38 Ti 6.8754817 0.5680886 0.8629119 -0.1572122 2.9992960 0.2855758 -0.0801672 0.0531261 2.9908051 39 Ti 6.8754817 -0.5680886 0.8629119 0.1572122 2.9992960 -0.2855758 -0.0801672 -0.0531261 2.9908051 40 Ti 6.8754817 0.5680886 -0.8629119 -0.1572122 2.9992960 -0.2855758 0.0801672 -0.0531261 2.9908051 41 Tl 1.8838084 0.2908320 -0.2407779 0.5561619 2.3921205 -0.9325453 -0.3104794 -1.0194063 2.6927701 42 Tl 1.8838084 -0.2908320 0.2407779 -0.5561619 2.3921205 -0.9325453 0.3104794 -1.0194063 2.6927701 43 Tl 1.8838084 0.2908320 0.2407779 0.5561619 2.3921205 0.9325453 0.3104794 1.0194063 2.6927701 44 Tl 1.8838084 -0.2908320 -0.2407779 -0.5561619 2.3921205 0.9325453 -0.3104794 1.0194063 2.6927701 45 Tl 1.8838084 0.2908320 -0.2407779 0.5561619 2.3921205 -0.9325453 -0.3104794 -1.0194063 2.6927701 46 Tl 1.8838084 -0.2908320 0.2407779 -0.5561619 2.3921205 -0.9325453 0.3104794 -1.0194063 2.6927701 47 Tl 1.8838084 0.2908320 0.2407779 0.5561619 2.3921205 0.9325453 0.3104794 1.0194063 2.6927701 48 Tl 1.8838084 -0.2908320 -0.2407779 -0.5561619 2.3921205 0.9325453 -0.3104794 1.0194063 2.6927701 49 Tl 2.3526933 0.2081384 0.3236124 0.3205793 2.3430237 0.7908902 0.2248483 0.6741614 2.3264275 50 Tl 2.3526933 -0.2081384 -0.3236124 -0.3205793 2.3430237 0.7908902 -0.2248483 0.6741614 2.3264275 51 Tl 2.3526933 0.2081384 -0.3236124 0.3205793 2.3430237 -0.7908902 -0.2248483 -0.6741614 2.3264275 52 Tl 2.3526933 -0.2081384 0.3236124 -0.3205793 2.3430237 -0.7908902 0.2248483 -0.6741614 2.3264275 53 Tl 2.3526933 0.2081384 0.3236124 0.3205793 2.3430237 0.7908902 0.2248483 0.6741614 2.3264275 54 Tl 2.3526933 -0.2081384 -0.3236124 -0.3205793 2.3430237 0.7908902 -0.2248483 0.6741614 2.3264275 55 Tl 2.3526933 0.2081384 -0.3236124 0.3205793 2.3430237 -0.7908902 -0.2248483 -0.6741614 2.3264275 56 Tl 2.3526933 -0.2081384 0.3236124 -0.3205793 2.3430237 -0.7908902 0.2248483 -0.6741614 2.3264275 ---------------------------------------------------------------------------- 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 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 2 5 ] 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: 0.38, Number of G-points: 303, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.413 ( 0.000 0.000 0.000) 0.000 0.590 ( 0.000 0.000 0.000) 0.000 0.604 ( 0.000 0.000 0.000) 0.000 0.637 ( 0.000 0.000 0.000) 0.000 0.654 ( 0.000 0.000 0.000) 0.000 0.661 ( 0.000 0.000 0.000) 0.000 0.673 ( 0.000 0.000 0.000) 0.000 0.725 ( 0.000 0.000 0.000) 0.000 0.748 ( 0.000 0.000 0.000) 0.000 0.750 ( 0.000 0.000 0.000) 0.000 0.795 ( 0.000 0.000 0.000) 0.000 0.805 ( 0.000 0.000 0.000) 0.000 0.846 ( 0.000 0.000 0.000) 0.000 0.863 ( 0.000 0.000 0.000) 0.000 0.897 ( 0.000 0.000 0.000) 0.000 0.907 ( 0.000 0.000 0.000) 0.000 0.919 ( 0.000 0.000 0.000) 0.000 1.028 ( 0.000 0.000 0.000) 0.000 1.029 ( 0.000 0.000 0.000) 0.000 1.048 ( 0.000 0.000 0.000) 0.000 1.070 ( 0.000 0.000 0.000) 0.000 1.081 ( 0.000 0.000 0.000) 0.000 1.097 ( 0.000 0.000 0.000) 0.000 1.119 ( 0.000 0.000 0.000) 0.000 1.153 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.187 ( 0.000 0.000 0.000) 0.000 1.190 ( 0.000 0.000 0.000) 0.000 1.194 ( 0.000 0.000 0.000) 0.000 1.225 ( 0.000 0.000 0.000) 0.000 1.227 ( 0.000 0.000 0.000) 0.000 1.262 ( 0.000 0.000 0.000) 0.000 1.305 ( 0.000 0.000 0.000) 0.000 1.330 ( 0.000 0.000 0.000) 0.000 1.353 ( 0.000 0.000 0.000) 0.000 1.389 ( 0.000 0.000 0.000) 0.000 1.400 ( 0.000 0.000 0.000) 0.000 1.428 ( 0.000 0.000 0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.445 ( 0.000 0.000 0.000) 0.000 1.475 ( 0.000 0.000 0.000) 0.000 1.569 ( 0.000 0.000 0.000) 0.000 1.571 ( 0.000 0.000 0.000) 0.000 1.616 ( 0.000 0.000 0.000) 0.000 1.726 ( 0.000 0.000 0.000) 0.000 1.789 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 0.000 0.000) 0.000 1.945 ( 0.000 0.000 0.000) 0.000 2.134 ( 0.000 0.000 0.000) 0.000 2.226 ( 0.000 0.000 0.000) 0.000 2.268 ( 0.000 0.000 0.000) 0.000 2.288 ( 0.000 0.000 0.000) 0.000 2.349 ( 0.000 0.000 0.000) 0.000 2.377 ( 0.000 0.000 0.000) 0.000 2.408 ( 0.000 0.000 0.000) 0.000 2.484 ( 0.000 0.000 0.000) 0.000 2.555 ( 0.000 0.000 0.000) 0.000 2.631 ( 0.000 0.000 0.000) 0.000 2.792 ( 0.000 0.000 0.000) 0.000 2.815 ( 0.000 0.000 0.000) 0.000 2.852 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 3.102 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.291 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.382 ( 0.000 0.000 0.000) 0.000 3.433 ( 0.000 0.000 0.000) 0.000 3.484 ( 0.000 0.000 0.000) 0.000 3.491 ( 0.000 0.000 0.000) 0.000 3.496 ( 0.000 0.000 0.000) 0.000 3.597 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.672 ( 0.000 0.000 0.000) 0.000 3.688 ( 0.000 0.000 0.000) 0.000 3.693 ( 0.000 0.000 0.000) 0.000 3.724 ( 0.000 0.000 0.000) 0.000 3.924 ( 0.000 0.000 0.000) 0.000 3.927 ( 0.000 0.000 0.000) 0.000 3.979 ( 0.000 0.000 0.000) 0.000 4.056 ( 0.000 0.000 0.000) 0.000 4.090 ( 0.000 0.000 0.000) 0.000 4.092 ( 0.000 0.000 0.000) 0.000 4.136 ( 0.000 0.000 0.000) 0.000 4.185 ( 0.000 0.000 0.000) 0.000 4.197 ( 0.000 0.000 0.000) 0.000 4.198 ( 0.000 0.000 0.000) 0.000 4.215 ( 0.000 0.000 0.000) 0.000 4.222 ( 0.000 0.000 0.000) 0.000 4.302 ( 0.000 0.000 0.000) 0.000 4.356 ( 0.000 0.000 0.000) 0.000 4.367 ( 0.000 0.000 0.000) 0.000 4.374 ( 0.000 0.000 0.000) 0.000 4.657 ( 0.000 0.000 0.000) 0.000 4.794 ( 0.000 0.000 0.000) 0.000 4.824 ( 0.000 0.000 0.000) 0.000 4.956 ( 0.000 0.000 0.000) 0.000 5.109 ( 0.000 0.000 0.000) 0.000 5.152 ( 0.000 0.000 0.000) 0.000 5.209 ( 0.000 0.000 0.000) 0.000 5.244 ( 0.000 0.000 0.000) 0.000 5.463 ( 0.000 0.000 0.000) 0.000 5.466 ( 0.000 0.000 0.000) 0.000 5.491 ( 0.000 0.000 0.000) 0.000 5.516 ( 0.000 0.000 0.000) 0.000 5.617 ( 0.000 0.000 0.000) 0.000 5.645 ( 0.000 0.000 0.000) 0.000 5.679 ( 0.000 0.000 0.000) 0.000 5.685 ( 0.000 0.000 0.000) 0.000 6.098 ( 0.000 0.000 0.000) 0.000 6.191 ( 0.000 0.000 0.000) 0.000 6.218 ( 0.000 0.000 0.000) 0.000 6.308 ( 0.000 0.000 0.000) 0.000 6.331 ( 0.000 0.000 0.000) 0.000 6.351 ( 0.000 0.000 0.000) 0.000 6.362 ( 0.000 0.000 0.000) 0.000 6.367 ( 0.000 0.000 0.000) 0.000 6.982 ( 0.000 0.000 0.000) 0.000 7.015 ( 0.000 0.000 0.000) 0.000 7.055 ( 0.000 0.000 0.000) 0.000 7.112 ( 0.000 0.000 0.000) 0.000 7.305 ( 0.000 0.000 0.000) 0.000 7.333 ( 0.000 0.000 0.000) 0.000 7.398 ( 0.000 0.000 0.000) 0.000 7.422 ( 0.000 0.000 0.000) 0.000 7.640 ( 0.000 0.000 0.000) 0.000 7.649 ( 0.000 0.000 0.000) 0.000 7.659 ( 0.000 0.000 0.000) 0.000 7.681 ( 0.000 0.000 0.000) 0.000 8.346 ( 0.000 0.000 0.000) 0.000 8.383 ( 0.000 0.000 0.000) 0.000 8.413 ( 0.000 0.000 0.000) 0.000 8.448 ( 0.000 0.000 0.000) 0.000 9.247 ( 0.000 0.000 0.000) 0.000 9.263 ( 0.000 0.000 0.000) 0.000 9.276 ( 0.000 0.000 0.000) 0.000 9.293 ( 0.000 0.000 0.000) 0.000 9.312 ( 0.000 0.000 0.000) 0.000 9.323 ( 0.000 0.000 0.000) 0.000 9.330 ( 0.000 0.000 0.000) 0.000 9.345 ( 0.000 0.000 0.000) 0.000 10.048 ( 0.000 0.000 0.000) 0.000 10.116 ( 0.000 0.000 0.000) 0.000 10.138 ( 0.000 0.000 0.000) 0.000 10.165 ( 0.000 0.000 0.000) 0.000 10.187 ( 0.000 0.000 0.000) 0.000 10.214 ( 0.000 0.000 0.000) 0.000 10.252 ( 0.000 0.000 0.000) 0.000 10.275 ( 0.000 0.000 0.000) 0.000 10.863 ( 0.000 0.000 0.000) 0.000 10.870 ( 0.000 0.000 0.000) 0.000 10.892 ( 0.000 0.000 0.000) 0.000 10.908 ( 0.000 0.000 0.000) 0.000 11.114 ( 0.000 0.000 0.000) 0.000 11.488 ( 0.000 0.000 0.000) 0.000 11.607 ( 0.000 0.000 0.000) 0.000 11.666 ( 0.000 0.000 0.000) 0.000 14.662 ( 0.000 0.000 0.000) 0.000 14.662 ( 0.000 0.000 0.000) 0.000 14.690 ( 0.000 0.000 0.000) 0.000 14.691 ( 0.000 0.000 0.000) 0.000 14.731 ( 0.000 0.000 0.000) 0.000 14.742 ( 0.000 0.000 0.000) 0.000 14.753 ( 0.000 0.000 0.000) 0.000 14.753 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.267 ( 13.088 0.000 0.000) 13.088 0.298 ( 15.058 0.000 0.000) 15.058 0.441 ( 3.174 0.000 0.000) 3.174 0.513 ( 5.061 0.000 0.000) 5.061 0.601 ( 4.696 0.000 0.000) 4.696 0.605 ( 0.270 0.000 0.000) 0.270 0.615 ( -1.846 0.000 0.000) 1.846 0.634 ( 1.958 0.000 0.000) 1.958 0.658 ( -0.023 0.000 0.000) 0.023 0.694 ( 4.122 0.000 0.000) 4.122 0.722 ( -0.196 0.000 0.000) 0.196 0.736 ( -0.956 0.000 0.000) 0.956 0.773 ( 10.075 0.000 0.000) 10.075 0.797 ( -0.197 0.000 0.000) 0.197 0.803 ( 0.965 0.000 0.000) 0.965 0.877 ( 1.207 0.000 0.000) 1.207 0.896 ( -0.944 0.000 0.000) 0.944 0.905 ( 1.002 0.000 0.000) 1.002 0.965 ( 1.551 0.000 0.000) 1.551 0.986 ( 6.597 0.000 0.000) 6.597 0.990 ( -2.646 0.000 0.000) 2.646 1.035 ( -2.470 0.000 0.000) 2.470 1.053 ( 2.097 0.000 0.000) 2.097 1.058 ( 0.307 0.000 0.000) 0.307 1.071 ( 0.170 0.000 0.000) 0.170 1.129 ( 4.302 0.000 0.000) 4.302 1.141 ( 1.515 0.000 0.000) 1.515 1.156 ( -0.172 0.000 0.000) 0.172 1.177 ( 3.239 0.000 0.000) 3.239 1.181 ( -1.321 0.000 0.000) 1.321 1.211 ( 2.314 0.000 0.000) 2.314 1.213 ( -1.008 0.000 0.000) 1.008 1.236 ( 1.273 0.000 0.000) 1.273 1.258 ( 0.419 0.000 0.000) 0.419 1.289 ( -1.189 0.000 0.000) 1.189 1.294 ( 0.767 0.000 0.000) 0.767 1.323 ( 3.035 0.000 0.000) 3.035 1.382 ( 2.379 0.000 0.000) 2.379 1.396 ( 0.673 0.000 0.000) 0.673 1.399 ( -1.713 0.000 0.000) 1.713 1.413 ( 0.545 0.000 0.000) 0.545 1.432 ( -0.252 0.000 0.000) 0.252 1.446 ( 0.261 0.000 0.000) 0.261 1.471 ( -0.545 0.000 0.000) 0.545 1.572 ( 0.233 0.000 0.000) 0.233 1.579 ( 0.955 0.000 0.000) 0.955 1.622 ( 0.411 0.000 0.000) 0.411 1.751 ( -0.027 0.000 0.000) 0.027 1.905 ( 0.044 0.000 0.000) 0.044 2.046 ( 9.282 0.000 0.000) 9.282 2.152 ( 16.031 0.000 0.000) 16.031 2.230 ( 0.667 0.000 0.000) 0.667 2.264 ( 7.977 0.000 0.000) 7.977 2.296 ( 1.041 0.000 0.000) 1.041 2.344 ( -0.238 0.000 0.000) 0.238 2.409 ( 1.460 0.000 0.000) 1.460 2.427 ( 3.210 0.000 0.000) 3.210 2.438 ( 16.017 0.000 0.000) 16.017 2.518 ( 3.414 0.000 0.000) 3.414 2.591 ( 3.007 0.000 0.000) 3.007 2.668 ( 3.478 0.000 0.000) 3.478 2.819 ( 7.390 0.000 0.000) 7.390 2.820 ( -1.183 0.000 0.000) 1.183 2.830 ( 2.190 0.000 0.000) 2.190 2.985 ( 2.571 0.000 0.000) 2.571 3.051 ( -1.476 0.000 0.000) 1.476 3.213 ( -3.216 0.000 0.000) 3.216 3.271 ( 4.901 0.000 0.000) 4.901 3.305 ( -2.300 0.000 0.000) 2.300 3.319 ( -4.482 0.000 0.000) 4.482 3.425 ( -1.557 0.000 0.000) 1.557 3.469 ( -1.913 0.000 0.000) 1.913 3.473 ( -1.526 0.000 0.000) 1.526 3.490 ( 0.058 0.000 0.000) 0.058 3.571 ( -2.025 0.000 0.000) 2.025 3.614 ( 0.145 0.000 0.000) 0.145 3.704 ( -1.296 0.000 0.000) 1.296 3.712 ( 4.152 0.000 0.000) 4.152 3.714 ( 2.743 0.000 0.000) 2.743 3.763 ( 5.131 0.000 0.000) 5.131 3.805 ( -7.908 0.000 0.000) 7.908 3.836 ( -7.222 0.000 0.000) 7.222 3.899 ( -6.747 0.000 0.000) 6.747 3.942 ( -8.189 0.000 0.000) 8.189 4.147 ( 2.597 0.000 0.000) 2.597 4.165 ( 4.097 0.000 0.000) 4.097 4.171 ( -0.267 0.000 0.000) 0.267 4.184 ( 2.239 0.000 0.000) 2.239 4.204 ( -0.125 0.000 0.000) 0.125 4.244 ( -1.832 0.000 0.000) 1.832 4.261 ( 4.217 0.000 0.000) 4.217 4.289 ( 4.828 0.000 0.000) 4.828 4.299 ( -0.247 0.000 0.000) 0.247 4.305 ( -3.336 0.000 0.000) 3.336 4.383 ( 1.362 0.000 0.000) 1.362 4.419 ( 1.750 0.000 0.000) 1.750 4.646 ( -1.077 0.000 0.000) 1.077 4.768 ( -2.531 0.000 0.000) 2.531 4.817 ( -0.745 0.000 0.000) 0.745 4.934 ( -2.187 0.000 0.000) 2.187 5.179 ( 6.154 0.000 0.000) 6.154 5.248 ( 5.962 0.000 0.000) 5.962 5.329 ( 7.442 0.000 0.000) 7.442 5.408 ( -5.297 0.000 0.000) 5.297 5.428 ( -3.601 0.000 0.000) 3.601 5.449 ( 0.180 0.000 0.000) 0.180 5.461 ( -3.910 0.000 0.000) 3.910 5.485 ( -3.139 0.000 0.000) 3.139 5.588 ( -3.224 0.000 0.000) 3.224 5.614 ( -2.945 0.000 0.000) 2.945 5.647 ( -3.613 0.000 0.000) 3.613 5.653 ( -3.093 0.000 0.000) 3.093 6.189 ( 5.973 0.000 0.000) 5.973 6.253 ( 5.064 0.000 0.000) 5.064 6.311 ( -1.702 0.000 0.000) 1.702 6.336 ( -1.271 0.000 0.000) 1.271 6.341 ( -1.668 0.000 0.000) 1.668 6.346 ( -1.568 0.000 0.000) 1.568 6.428 ( 7.354 0.000 0.000) 7.354 6.564 ( -1.841 0.000 0.000) 1.841 7.022 ( 4.474 0.000 0.000) 4.474 7.071 ( 4.990 0.000 0.000) 4.990 7.140 ( 7.495 0.000 0.000) 7.495 7.171 ( 5.193 0.000 0.000) 5.193 7.374 ( 6.426 0.000 0.000) 6.426 7.392 ( 5.622 0.000 0.000) 5.622 7.465 ( 6.219 0.000 0.000) 6.219 7.479 ( 5.336 0.000 0.000) 5.336 7.864 ( 17.472 0.000 0.000) 17.472 7.966 ( 26.284 0.000 0.000) 26.284 7.969 ( 27.888 0.000 0.000) 27.888 8.355 ( 1.155 0.000 0.000) 1.155 8.408 ( 2.463 0.000 0.000) 2.463 8.415 ( 0.568 0.000 0.000) 0.568 8.469 ( 1.920 0.000 0.000) 1.920 8.830 ( -2.283 0.000 0.000) 2.283 9.294 ( 1.297 0.000 0.000) 1.297 9.297 ( -0.979 0.000 0.000) 0.979 9.300 ( 4.289 0.000 0.000) 4.289 9.301 ( -1.705 0.000 0.000) 1.705 9.302 ( -2.088 0.000 0.000) 2.088 9.308 ( 2.943 0.000 0.000) 2.943 9.313 ( -2.547 0.000 0.000) 2.547 9.958 ( -0.354 0.000 0.000) 0.354 10.072 ( 1.922 0.000 0.000) 1.922 10.121 ( 0.619 0.000 0.000) 0.619 10.157 ( 1.491 0.000 0.000) 1.491 10.164 ( -0.199 0.000 0.000) 0.199 10.197 ( 0.667 0.000 0.000) 0.667 10.244 ( -0.534 0.000 0.000) 0.534 10.275 ( -0.417 0.000 0.000) 0.417 10.403 ( 1.844 0.000 0.000) 1.844 10.834 ( -2.725 0.000 0.000) 2.725 10.852 ( -3.854 0.000 0.000) 3.854 10.876 ( 0.257 0.000 0.000) 0.257 10.905 ( -0.529 0.000 0.000) 0.529 11.013 ( -9.983 0.000 0.000) 9.983 11.362 ( -12.531 0.000 0.000) 12.531 11.427 ( -17.115 0.000 0.000) 17.115 11.478 ( -17.409 0.000 0.000) 17.409 14.661 ( -0.047 0.000 0.000) 0.047 14.663 ( 0.070 0.000 0.000) 0.070 14.690 ( -0.074 0.000 0.000) 0.074 14.692 ( 0.265 0.000 0.000) 0.265 14.725 ( -0.627 0.000 0.000) 0.627 14.739 ( -0.601 0.000 0.000) 0.601 14.746 ( -0.690 0.000 0.000) 0.690 14.749 ( -0.349 0.000 0.000) 0.349 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 8.774 0.000 0.000) 8.774 0.529 ( 1.394 0.000 0.000) 1.394 0.543 ( 6.893 0.000 0.000) 6.893 0.543 ( 6.989 0.000 0.000) 6.989 0.622 ( 1.329 0.000 0.000) 1.329 0.625 ( 3.060 0.000 0.000) 3.060 0.628 ( 2.069 0.000 0.000) 2.069 0.697 ( 6.029 0.000 0.000) 6.029 0.708 ( 2.580 0.000 0.000) 2.580 0.721 ( 0.155 0.000 0.000) 0.155 0.736 ( 1.212 0.000 0.000) 1.212 0.796 ( 6.029 0.000 0.000) 6.029 0.822 ( 2.736 0.000 0.000) 2.736 0.832 ( 1.584 0.000 0.000) 1.584 0.891 ( 1.425 0.000 0.000) 1.425 0.904 ( 1.502 0.000 0.000) 1.502 0.937 ( -2.612 0.000 0.000) 2.612 0.942 ( 2.741 0.000 0.000) 2.741 0.945 ( 1.841 0.000 0.000) 1.841 0.962 ( -0.660 0.000 0.000) 0.660 1.033 ( 3.392 0.000 0.000) 3.392 1.068 ( 0.881 0.000 0.000) 0.881 1.081 ( 0.970 0.000 0.000) 0.970 1.094 ( 1.808 0.000 0.000) 1.808 1.128 ( 7.613 0.000 0.000) 7.613 1.139 ( -2.244 0.000 0.000) 2.244 1.141 ( -1.364 0.000 0.000) 1.364 1.166 ( 0.889 0.000 0.000) 0.889 1.195 ( -0.400 0.000 0.000) 0.400 1.207 ( 0.505 0.000 0.000) 0.505 1.244 ( 2.368 0.000 0.000) 2.368 1.252 ( 1.027 0.000 0.000) 1.027 1.257 ( 2.705 0.000 0.000) 2.705 1.274 ( 0.448 0.000 0.000) 0.448 1.283 ( -0.840 0.000 0.000) 0.840 1.283 ( -0.155 0.000 0.000) 0.155 1.315 ( -2.468 0.000 0.000) 2.468 1.391 ( 1.556 0.000 0.000) 1.556 1.414 ( -0.145 0.000 0.000) 0.145 1.427 ( 1.471 0.000 0.000) 1.471 1.444 ( -0.386 0.000 0.000) 0.386 1.447 ( 1.618 0.000 0.000) 1.618 1.448 ( 2.421 0.000 0.000) 2.421 1.458 ( 0.172 0.000 0.000) 0.172 1.579 ( 0.196 0.000 0.000) 0.196 1.599 ( 0.837 0.000 0.000) 0.837 1.634 ( 0.543 0.000 0.000) 0.543 1.698 ( -3.896 0.000 0.000) 3.896 1.978 ( 5.991 0.000 0.000) 5.991 2.241 ( 8.586 0.000 0.000) 8.586 2.259 ( 2.089 0.000 0.000) 2.089 2.336 ( 3.003 0.000 0.000) 3.003 2.348 ( 2.360 0.000 0.000) 2.360 2.352 ( 1.233 0.000 0.000) 1.233 2.433 ( 1.461 0.000 0.000) 1.461 2.472 ( 11.534 0.000 0.000) 11.534 2.518 ( 5.272 0.000 0.000) 5.272 2.611 ( 5.720 0.000 0.000) 5.720 2.646 ( 2.232 0.000 0.000) 2.232 2.748 ( 4.029 0.000 0.000) 4.029 2.762 ( 11.075 0.000 0.000) 11.075 2.830 ( 3.142 0.000 0.000) 3.142 2.994 ( 10.758 0.000 0.000) 10.758 3.032 ( -0.658 0.000 0.000) 0.658 3.071 ( 6.580 0.000 0.000) 6.580 3.088 ( 6.235 0.000 0.000) 6.235 3.226 ( 14.298 0.000 0.000) 14.298 3.260 ( 0.350 0.000 0.000) 0.350 3.318 ( 2.494 0.000 0.000) 2.494 3.397 ( 1.598 0.000 0.000) 1.598 3.404 ( 6.974 0.000 0.000) 6.974 3.438 ( -1.689 0.000 0.000) 1.689 3.478 ( 5.145 0.000 0.000) 5.145 3.490 ( -0.652 0.000 0.000) 0.652 3.519 ( -3.367 0.000 0.000) 3.367 3.555 ( -7.294 0.000 0.000) 7.294 3.684 ( -3.403 0.000 0.000) 3.403 3.717 ( 4.595 0.000 0.000) 4.595 3.733 ( -2.020 0.000 0.000) 2.020 3.753 ( -7.180 0.000 0.000) 7.180 3.776 ( -7.962 0.000 0.000) 7.962 3.784 ( 5.281 0.000 0.000) 5.281 3.826 ( 7.909 0.000 0.000) 7.909 3.895 ( 7.261 0.000 0.000) 7.261 4.150 ( -0.779 0.000 0.000) 0.779 4.170 ( -1.206 0.000 0.000) 1.206 4.193 ( -0.328 0.000 0.000) 0.328 4.205 ( -0.033 0.000 0.000) 0.033 4.208 ( 0.324 0.000 0.000) 0.324 4.217 ( -2.167 0.000 0.000) 2.167 4.296 ( 4.140 0.000 0.000) 4.140 4.311 ( 0.199 0.000 0.000) 0.199 4.321 ( 3.768 0.000 0.000) 3.768 4.338 ( -0.627 0.000 0.000) 0.627 4.428 ( 3.454 0.000 0.000) 3.454 4.457 ( 2.577 0.000 0.000) 2.577 4.619 ( -1.545 0.000 0.000) 1.545 4.705 ( -3.460 0.000 0.000) 3.460 4.788 ( -2.538 0.000 0.000) 2.538 4.870 ( -4.415 0.000 0.000) 4.415 5.253 ( -11.024 0.000 0.000) 11.024 5.304 ( 5.691 0.000 0.000) 5.691 5.307 ( -9.666 0.000 0.000) 9.666 5.313 ( -11.289 0.000 0.000) 11.289 5.331 ( 2.662 0.000 0.000) 2.662 5.372 ( -9.801 0.000 0.000) 9.801 5.433 ( 3.483 0.000 0.000) 3.483 5.452 ( 0.105 0.000 0.000) 0.105 5.494 ( -5.339 0.000 0.000) 5.339 5.543 ( -3.942 0.000 0.000) 3.942 5.543 ( -5.621 0.000 0.000) 5.621 5.579 ( -3.698 0.000 0.000) 3.698 6.264 ( 1.719 0.000 0.000) 1.719 6.278 ( -1.361 0.000 0.000) 1.361 6.315 ( -0.579 0.000 0.000) 0.579 6.318 ( -0.223 0.000 0.000) 0.223 6.334 ( 0.826 0.000 0.000) 0.826 6.338 ( 3.018 0.000 0.000) 3.018 6.498 ( -1.460 0.000 0.000) 1.460 6.527 ( -0.367 0.000 0.000) 0.367 7.159 ( 9.099 0.000 0.000) 9.099 7.199 ( 7.806 0.000 0.000) 7.806 7.289 ( 6.419 0.000 0.000) 6.419 7.304 ( 8.264 0.000 0.000) 8.264 7.519 ( 6.894 0.000 0.000) 6.894 7.524 ( 6.497 0.000 0.000) 6.497 7.596 ( 5.195 0.000 0.000) 5.195 7.600 ( 6.001 0.000 0.000) 6.001 8.266 ( 19.704 0.000 0.000) 19.704 8.404 ( 4.124 0.000 0.000) 4.124 8.437 ( 17.296 0.000 0.000) 17.296 8.450 ( 3.357 0.000 0.000) 3.357 8.451 ( 16.088 0.000 0.000) 16.088 8.477 ( 4.324 0.000 0.000) 4.324 8.521 ( 3.312 0.000 0.000) 3.312 8.775 ( -3.115 0.000 0.000) 3.115 9.282 ( 0.986 0.000 0.000) 0.986 9.287 ( 1.257 0.000 0.000) 1.257 9.298 ( 2.800 0.000 0.000) 2.800 9.309 ( 3.362 0.000 0.000) 3.362 9.357 ( 6.620 0.000 0.000) 6.620 9.450 ( 11.686 0.000 0.000) 11.686 9.462 ( 12.203 0.000 0.000) 12.203 9.952 ( -0.212 0.000 0.000) 0.212 10.101 ( 0.775 0.000 0.000) 0.775 10.150 ( 2.753 0.000 0.000) 2.753 10.151 ( -1.072 0.000 0.000) 1.072 10.174 ( -0.293 0.000 0.000) 0.293 10.199 ( -0.571 0.000 0.000) 0.571 10.245 ( 0.688 0.000 0.000) 0.688 10.246 ( -2.598 0.000 0.000) 2.598 10.457 ( 3.433 0.000 0.000) 3.433 10.741 ( -16.685 0.000 0.000) 16.685 10.743 ( -7.207 0.000 0.000) 7.207 10.755 ( -5.326 0.000 0.000) 5.326 10.869 ( -1.251 0.000 0.000) 1.251 10.876 ( -2.750 0.000 0.000) 2.750 10.994 ( -24.976 0.000 0.000) 24.976 11.025 ( -21.074 0.000 0.000) 21.074 11.061 ( -23.182 0.000 0.000) 23.182 14.660 ( 0.001 0.000 0.000) 0.001 14.666 ( 0.230 0.000 0.000) 0.230 14.689 ( -0.028 0.000 0.000) 0.028 14.699 ( 0.443 0.000 0.000) 0.443 14.707 ( -1.098 0.000 0.000) 1.098 14.723 ( -0.944 0.000 0.000) 0.944 14.729 ( -0.983 0.000 0.000) 0.983 14.740 ( -0.544 0.000 0.000) 0.544 ======================= Grid point 3 (4/30) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 3.175 0.000 0.000) 3.175 0.596 ( 1.050 0.000 0.000) 1.050 0.607 ( 3.362 0.000 0.000) 3.362 0.636 ( -0.315 0.000 0.000) 0.315 0.661 ( 3.851 0.000 0.000) 3.851 0.666 ( 1.347 0.000 0.000) 1.347 0.702 ( 4.529 0.000 0.000) 4.529 0.725 ( 0.184 0.000 0.000) 0.184 0.740 ( 0.738 0.000 0.000) 0.738 0.774 ( 2.280 0.000 0.000) 2.280 0.842 ( 2.703 0.000 0.000) 2.703 0.881 ( 3.154 0.000 0.000) 3.154 0.884 ( -2.238 0.000 0.000) 2.238 0.889 ( 5.591 0.000 0.000) 5.591 0.898 ( 2.798 0.000 0.000) 2.798 0.930 ( 0.762 0.000 0.000) 0.762 0.949 ( 3.127 0.000 0.000) 3.127 0.965 ( 0.654 0.000 0.000) 0.654 1.006 ( 5.621 0.000 0.000) 5.621 1.018 ( 4.964 0.000 0.000) 4.964 1.092 ( 0.560 0.000 0.000) 0.560 1.100 ( 3.405 0.000 0.000) 3.405 1.110 ( 0.986 0.000 0.000) 0.986 1.116 ( 1.129 0.000 0.000) 1.129 1.117 ( 0.629 0.000 0.000) 0.629 1.122 ( 1.095 0.000 0.000) 1.095 1.179 ( -0.716 0.000 0.000) 0.716 1.183 ( 1.004 0.000 0.000) 1.004 1.212 ( 0.779 0.000 0.000) 0.779 1.226 ( -2.243 0.000 0.000) 2.243 1.226 ( 0.420 0.000 0.000) 0.420 1.248 ( -2.011 0.000 0.000) 2.011 1.253 ( -3.594 0.000 0.000) 3.594 1.254 ( -2.248 0.000 0.000) 2.248 1.256 ( -1.408 0.000 0.000) 1.408 1.262 ( 0.380 0.000 0.000) 0.380 1.372 ( 5.772 0.000 0.000) 5.772 1.407 ( -0.878 0.000 0.000) 0.878 1.411 ( -0.303 0.000 0.000) 0.303 1.434 ( 0.136 0.000 0.000) 0.136 1.466 ( -0.332 0.000 0.000) 0.332 1.468 ( 3.160 0.000 0.000) 3.160 1.493 ( 2.024 0.000 0.000) 2.024 1.494 ( 2.963 0.000 0.000) 2.963 1.574 ( -0.439 0.000 0.000) 0.439 1.602 ( -0.736 0.000 0.000) 0.736 1.622 ( -3.718 0.000 0.000) 3.718 1.631 ( -1.030 0.000 0.000) 1.030 2.114 ( 7.407 0.000 0.000) 7.407 2.290 ( 0.169 0.000 0.000) 0.169 2.367 ( 4.526 0.000 0.000) 4.526 2.397 ( 3.123 0.000 0.000) 3.123 2.403 ( 3.138 0.000 0.000) 3.138 2.404 ( 3.188 0.000 0.000) 3.188 2.470 ( 2.393 0.000 0.000) 2.393 2.567 ( 0.351 0.000 0.000) 0.351 2.629 ( 6.172 0.000 0.000) 6.172 2.682 ( 1.915 0.000 0.000) 1.915 2.730 ( 6.145 0.000 0.000) 6.145 2.804 ( 1.468 0.000 0.000) 1.468 2.812 ( -2.674 0.000 0.000) 2.674 2.857 ( -2.009 0.000 0.000) 2.009 2.920 ( -6.456 0.000 0.000) 6.456 2.979 ( -6.536 0.000 0.000) 6.536 3.226 ( 2.115 0.000 0.000) 2.115 3.242 ( 6.064 0.000 0.000) 6.064 3.323 ( 4.880 0.000 0.000) 4.880 3.372 ( 2.173 0.000 0.000) 2.173 3.389 ( -8.094 0.000 0.000) 8.094 3.403 ( -2.825 0.000 0.000) 2.825 3.445 ( -2.932 0.000 0.000) 2.932 3.448 ( -3.329 0.000 0.000) 3.329 3.461 ( 10.955 0.000 0.000) 10.955 3.553 ( 4.278 0.000 0.000) 4.278 3.565 ( 10.795 0.000 0.000) 10.795 3.609 ( 3.382 0.000 0.000) 3.382 3.640 ( -4.345 0.000 0.000) 4.345 3.653 ( -0.427 0.000 0.000) 0.427 3.670 ( -2.103 0.000 0.000) 2.103 3.718 ( -0.870 0.000 0.000) 0.870 3.988 ( 23.277 0.000 0.000) 23.277 4.037 ( 11.053 0.000 0.000) 11.053 4.042 ( 8.002 0.000 0.000) 8.002 4.053 ( 19.926 0.000 0.000) 19.926 4.142 ( -0.400 0.000 0.000) 0.400 4.186 ( 6.810 0.000 0.000) 6.810 4.190 ( -1.201 0.000 0.000) 1.201 4.191 ( -1.670 0.000 0.000) 1.670 4.196 ( 2.538 0.000 0.000) 2.538 4.231 ( 6.935 0.000 0.000) 6.935 4.263 ( -4.497 0.000 0.000) 4.497 4.268 ( -5.655 0.000 0.000) 5.655 4.422 ( 7.844 0.000 0.000) 7.844 4.447 ( 7.807 0.000 0.000) 7.807 4.522 ( 6.313 0.000 0.000) 6.313 4.537 ( 6.069 0.000 0.000) 6.069 4.576 ( -3.379 0.000 0.000) 3.379 4.635 ( -4.037 0.000 0.000) 4.037 4.706 ( -5.991 0.000 0.000) 5.991 4.755 ( -7.481 0.000 0.000) 7.481 4.957 ( -18.972 0.000 0.000) 18.972 5.017 ( -19.236 0.000 0.000) 19.236 5.030 ( -16.866 0.000 0.000) 16.866 5.083 ( -18.334 0.000 0.000) 18.334 5.365 ( 0.984 0.000 0.000) 0.984 5.389 ( 3.002 0.000 0.000) 3.002 5.414 ( -2.658 0.000 0.000) 2.658 5.452 ( -0.093 0.000 0.000) 0.093 5.471 ( -1.952 0.000 0.000) 1.952 5.475 ( -2.680 0.000 0.000) 2.680 5.480 ( 1.505 0.000 0.000) 1.505 5.524 ( -1.850 0.000 0.000) 1.850 6.263 ( -0.242 0.000 0.000) 0.242 6.275 ( -0.245 0.000 0.000) 0.245 6.324 ( 1.441 0.000 0.000) 1.441 6.330 ( 1.290 0.000 0.000) 1.290 6.370 ( 0.363 0.000 0.000) 0.363 6.378 ( 3.325 0.000 0.000) 3.325 6.436 ( -3.631 0.000 0.000) 3.631 6.509 ( -2.103 0.000 0.000) 2.103 7.359 ( 10.657 0.000 0.000) 10.657 7.369 ( 9.157 0.000 0.000) 9.157 7.419 ( 6.716 0.000 0.000) 6.716 7.448 ( 6.357 0.000 0.000) 6.357 7.598 ( 0.354 0.000 0.000) 0.354 7.598 ( 0.620 0.000 0.000) 0.620 7.636 ( -1.614 0.000 0.000) 1.614 7.651 ( -1.362 0.000 0.000) 1.362 8.511 ( 5.969 0.000 0.000) 5.969 8.530 ( 6.918 0.000 0.000) 6.918 8.541 ( 5.005 0.000 0.000) 5.005 8.558 ( 3.450 0.000 0.000) 3.450 8.583 ( 2.489 0.000 0.000) 2.489 8.601 ( 1.686 0.000 0.000) 1.686 8.628 ( 3.564 0.000 0.000) 3.564 8.712 ( -3.400 0.000 0.000) 3.400 9.393 ( 10.314 0.000 0.000) 10.314 9.399 ( 11.634 0.000 0.000) 11.634 9.462 ( 14.053 0.000 0.000) 14.053 9.465 ( 12.492 0.000 0.000) 12.492 9.575 ( 13.744 0.000 0.000) 13.744 9.705 ( 9.406 0.000 0.000) 9.406 9.707 ( 10.920 0.000 0.000) 10.920 9.935 ( -2.554 0.000 0.000) 2.554 10.102 ( -0.333 0.000 0.000) 0.333 10.108 ( -4.916 0.000 0.000) 4.916 10.130 ( -4.316 0.000 0.000) 4.316 10.180 ( -0.934 0.000 0.000) 0.934 10.186 ( -3.023 0.000 0.000) 3.023 10.233 ( -3.651 0.000 0.000) 3.651 10.247 ( 7.383 0.000 0.000) 7.383 10.432 ( -11.903 0.000 0.000) 11.903 10.458 ( -12.062 0.000 0.000) 12.062 10.493 ( -23.492 0.000 0.000) 23.492 10.569 ( -10.311 0.000 0.000) 10.311 10.621 ( -8.378 0.000 0.000) 8.378 10.657 ( -13.198 0.000 0.000) 13.198 10.659 ( -6.397 0.000 0.000) 6.397 10.785 ( -6.533 0.000 0.000) 6.533 10.817 ( -4.077 0.000 0.000) 4.077 14.662 ( 0.211 0.000 0.000) 0.211 14.673 ( 0.498 0.000 0.000) 0.498 14.686 ( -1.006 0.000 0.000) 1.006 14.690 ( 0.181 0.000 0.000) 0.181 14.703 ( -0.996 0.000 0.000) 0.996 14.709 ( 0.504 0.000 0.000) 0.504 14.710 ( -0.857 0.000 0.000) 0.857 14.729 ( -0.543 0.000 0.000) 0.543 ======================= Grid point 4 (5/30) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( -1.208 0.000 0.000) 1.208 0.617 ( 1.208 0.000 0.000) 1.208 0.629 ( -1.179 0.000 0.000) 1.179 0.629 ( 1.179 0.000 0.000) 1.179 0.683 ( -0.580 0.000 0.000) 0.580 0.683 ( 0.580 0.000 0.000) 0.580 0.739 ( -0.795 0.000 0.000) 0.795 0.739 ( 0.795 0.000 0.000) 0.795 0.786 ( -2.869 0.000 0.000) 2.869 0.786 ( 2.869 0.000 0.000) 2.869 0.844 ( -0.173 0.000 0.000) 0.173 0.844 ( 0.173 0.000 0.000) 0.173 0.929 ( -0.801 0.000 0.000) 0.801 0.929 ( 0.801 0.000 0.000) 0.801 0.942 ( -1.378 0.000 0.000) 1.378 0.942 ( 1.378 0.000 0.000) 1.378 0.980 ( -0.488 0.000 0.000) 0.488 0.980 ( 0.488 0.000 0.000) 0.488 1.084 ( -0.760 0.000 0.000) 0.760 1.084 ( 0.760 0.000 0.000) 0.760 1.106 ( -1.877 0.000 0.000) 1.877 1.106 ( 1.877 0.000 0.000) 1.877 1.141 ( -3.495 0.000 0.000) 3.495 1.141 ( 3.495 0.000 0.000) 3.495 1.163 ( -2.315 0.000 0.000) 2.315 1.163 ( 2.315 0.000 0.000) 2.315 1.164 ( -0.817 0.000 0.000) 0.817 1.164 ( 0.817 0.000 0.000) 0.817 1.191 ( -0.347 0.000 0.000) 0.347 1.191 ( 0.347 0.000 0.000) 0.347 1.208 ( -1.680 0.000 0.000) 1.680 1.208 ( 1.680 0.000 0.000) 1.680 1.237 ( -0.811 0.000 0.000) 0.811 1.237 ( 0.811 0.000 0.000) 0.811 1.252 ( -1.486 0.000 0.000) 1.486 1.252 ( 1.486 0.000 0.000) 1.486 1.400 ( -0.510 0.000 0.000) 0.510 1.400 ( 0.510 0.000 0.000) 0.510 1.437 ( -0.018 0.000 0.000) 0.018 1.437 ( 0.018 0.000 0.000) 0.018 1.483 ( -2.874 0.000 0.000) 2.874 1.483 ( 2.874 0.000 0.000) 2.874 1.526 ( -1.734 0.000 0.000) 1.734 1.526 ( 1.734 0.000 0.000) 1.734 1.576 ( -0.818 0.000 0.000) 0.818 1.576 ( 0.818 0.000 0.000) 0.818 1.595 ( -2.340 0.000 0.000) 2.340 1.595 ( 2.340 0.000 0.000) 2.340 2.243 ( -4.940 0.000 0.000) 4.940 2.243 ( 4.940 0.000 0.000) 4.940 2.424 ( -1.160 0.000 0.000) 1.160 2.424 ( 1.160 0.000 0.000) 1.160 2.442 ( -0.334 0.000 0.000) 0.334 2.442 ( 0.334 0.000 0.000) 0.334 2.532 ( -3.287 0.000 0.000) 3.287 2.532 ( 3.287 0.000 0.000) 3.287 2.738 ( -3.802 0.000 0.000) 3.802 2.738 ( 3.802 0.000 0.000) 3.802 2.761 ( -6.722 0.000 0.000) 6.722 2.761 ( 6.722 0.000 0.000) 6.722 2.829 ( -2.299 0.000 0.000) 2.299 2.829 ( 2.299 0.000 0.000) 2.299 2.850 ( -6.170 0.000 0.000) 6.170 2.850 ( 6.170 0.000 0.000) 6.170 3.268 ( -3.871 0.000 0.000) 3.871 3.268 ( 3.871 0.000 0.000) 3.871 3.327 ( -3.770 0.000 0.000) 3.770 3.327 ( 3.770 0.000 0.000) 3.770 3.393 ( -2.634 0.000 0.000) 2.634 3.393 ( 2.634 0.000 0.000) 2.634 3.408 ( -1.613 0.000 0.000) 1.613 3.408 ( 1.613 0.000 0.000) 1.613 3.593 ( -0.965 0.000 0.000) 0.965 3.593 ( 0.965 0.000 0.000) 0.965 3.624 ( -4.301 0.000 0.000) 4.301 3.624 ( 4.301 0.000 0.000) 4.301 3.645 ( -1.368 0.000 0.000) 1.368 3.645 ( 1.368 0.000 0.000) 1.368 3.681 ( -2.664 0.000 0.000) 2.664 3.681 ( 2.664 0.000 0.000) 2.664 4.142 ( -4.335 0.000 0.000) 4.335 4.142 ( 4.335 0.000 0.000) 4.335 4.161 ( -2.104 0.000 0.000) 2.104 4.161 ( 2.104 0.000 0.000) 2.104 4.162 ( -3.497 0.000 0.000) 3.497 4.162 ( 3.497 0.000 0.000) 3.497 4.179 ( -2.570 0.000 0.000) 2.570 4.179 ( 2.570 0.000 0.000) 2.570 4.443 ( -12.232 0.000 0.000) 12.232 4.443 ( 12.232 0.000 0.000) 12.232 4.466 ( -18.501 0.000 0.000) 18.501 4.466 ( 18.501 0.000 0.000) 18.501 4.527 ( -14.693 0.000 0.000) 14.693 4.527 ( 14.693 0.000 0.000) 14.693 4.535 ( -22.169 0.000 0.000) 22.169 4.535 ( 22.169 0.000 0.000) 22.169 4.590 ( -7.374 0.000 0.000) 7.374 4.590 ( 7.374 0.000 0.000) 7.374 4.619 ( -16.321 0.000 0.000) 16.321 4.619 ( 16.321 0.000 0.000) 16.321 4.705 ( -13.374 0.000 0.000) 13.374 4.705 ( 13.374 0.000 0.000) 13.374 4.728 ( -14.731 0.000 0.000) 14.731 4.728 ( 14.731 0.000 0.000) 14.731 5.381 ( -0.962 0.000 0.000) 0.962 5.381 ( 0.962 0.000 0.000) 0.962 5.433 ( -1.834 0.000 0.000) 1.834 5.433 ( 1.834 0.000 0.000) 1.834 5.452 ( -0.235 0.000 0.000) 0.235 5.452 ( 0.235 0.000 0.000) 0.235 5.501 ( -0.822 0.000 0.000) 0.822 5.501 ( 0.822 0.000 0.000) 0.822 6.266 ( -0.448 0.000 0.000) 0.448 6.266 ( 0.448 0.000 0.000) 0.448 6.359 ( -1.308 0.000 0.000) 1.308 6.359 ( 1.308 0.000 0.000) 1.308 6.369 ( -2.970 0.000 0.000) 2.970 6.369 ( 2.970 0.000 0.000) 2.970 6.450 ( -3.622 0.000 0.000) 3.622 6.450 ( 3.622 0.000 0.000) 3.622 7.539 ( -7.341 0.000 0.000) 7.341 7.539 ( 7.341 0.000 0.000) 7.341 7.543 ( -5.465 0.000 0.000) 5.465 7.543 ( 5.465 0.000 0.000) 5.465 7.551 ( -7.703 0.000 0.000) 7.703 7.551 ( 7.703 0.000 0.000) 7.703 7.555 ( -4.764 0.000 0.000) 4.764 7.555 ( 4.764 0.000 0.000) 4.764 8.592 ( -1.891 0.000 0.000) 1.891 8.592 ( 1.891 0.000 0.000) 1.891 8.592 ( -0.456 0.000 0.000) 0.456 8.592 ( 0.456 0.000 0.000) 0.456 8.630 ( -2.323 0.000 0.000) 2.323 8.630 ( 2.323 0.000 0.000) 2.323 8.633 ( -4.523 0.000 0.000) 4.523 8.633 ( 4.523 0.000 0.000) 4.523 9.663 ( -13.428 0.000 0.000) 13.428 9.663 ( 13.428 0.000 0.000) 13.428 9.693 ( -13.395 0.000 0.000) 13.395 9.693 ( 13.395 0.000 0.000) 13.395 9.716 ( -7.243 0.000 0.000) 7.243 9.716 ( 7.243 0.000 0.000) 7.243 9.777 ( -13.948 0.000 0.000) 13.948 9.777 ( 13.948 0.000 0.000) 13.948 10.041 ( -2.358 0.000 0.000) 2.358 10.041 ( 2.358 0.000 0.000) 2.358 10.141 ( -0.518 0.000 0.000) 0.518 10.141 ( 0.518 0.000 0.000) 0.518 10.144 ( -8.343 0.000 0.000) 8.343 10.144 ( 8.343 0.000 0.000) 8.343 10.201 ( -5.359 0.000 0.000) 5.359 10.201 ( 5.359 0.000 0.000) 5.359 10.377 ( -6.809 0.000 0.000) 6.809 10.377 ( 6.809 0.000 0.000) 6.809 10.432 ( -10.305 0.000 0.000) 10.305 10.432 ( 10.305 0.000 0.000) 10.305 10.641 ( -6.673 0.000 0.000) 6.673 10.641 ( 6.673 0.000 0.000) 6.673 10.717 ( -5.606 0.000 0.000) 5.606 10.717 ( 5.606 0.000 0.000) 5.606 14.670 ( -0.593 0.000 0.000) 0.593 14.670 ( 0.593 0.000 0.000) 0.593 14.685 ( -0.800 0.000 0.000) 0.800 14.685 ( 0.800 0.000 0.000) 0.800 14.697 ( -0.517 0.000 0.000) 0.517 14.697 ( 0.517 0.000 0.000) 0.517 14.719 ( -0.512 0.000 0.000) 0.512 14.719 ( 0.512 0.000 0.000) 0.512 ======================= Grid point 9 (6/30) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.261 ( 0.000 -10.258 0.000) 10.258 0.261 ( 0.000 10.258 0.000) 10.258 0.382 ( 0.000 -12.463 0.000) 12.463 0.382 ( 0.000 12.463 0.000) 12.463 0.499 ( 0.000 -14.459 0.000) 14.459 0.499 ( 0.000 14.459 0.000) 14.459 0.649 ( 0.000 -2.973 0.000) 2.973 0.649 ( 0.000 2.973 0.000) 2.973 0.661 ( 0.000 -1.068 0.000) 1.068 0.661 ( 0.000 1.068 0.000) 1.068 0.671 ( 0.000 -3.427 0.000) 3.427 0.671 ( 0.000 3.427 0.000) 3.427 0.775 ( 0.000 -1.214 0.000) 1.214 0.775 ( 0.000 1.214 0.000) 1.214 0.850 ( 0.000 -2.377 0.000) 2.377 0.850 ( 0.000 2.377 0.000) 2.377 0.884 ( 0.000 -1.029 0.000) 1.029 0.884 ( 0.000 1.029 0.000) 1.029 0.961 ( 0.000 -3.918 0.000) 3.918 0.961 ( 0.000 3.918 0.000) 3.918 1.000 ( 0.000 -4.167 0.000) 4.167 1.000 ( 0.000 4.167 0.000) 4.167 1.058 ( 0.000 -2.424 0.000) 2.424 1.058 ( 0.000 2.424 0.000) 2.424 1.076 ( 0.000 -2.020 0.000) 2.020 1.076 ( 0.000 2.020 0.000) 2.020 1.133 ( 0.000 -1.777 0.000) 1.777 1.133 ( 0.000 1.777 0.000) 1.777 1.145 ( 0.000 -1.599 0.000) 1.599 1.145 ( 0.000 1.599 0.000) 1.599 1.182 ( 0.000 -0.377 0.000) 0.377 1.182 ( 0.000 0.377 0.000) 0.377 1.245 ( 0.000 -0.940 0.000) 0.940 1.245 ( 0.000 0.940 0.000) 0.940 1.289 ( 0.000 -1.638 0.000) 1.638 1.289 ( 0.000 1.638 0.000) 1.638 1.365 ( 0.000 -2.027 0.000) 2.027 1.365 ( 0.000 2.027 0.000) 2.027 1.404 ( 0.000 -2.720 0.000) 2.720 1.404 ( 0.000 2.720 0.000) 2.720 1.409 ( 0.000 -1.197 0.000) 1.197 1.409 ( 0.000 1.197 0.000) 1.197 1.449 ( 0.000 -1.606 0.000) 1.606 1.449 ( 0.000 1.606 0.000) 1.606 1.569 ( 0.000 -0.095 0.000) 0.095 1.569 ( 0.000 0.095 0.000) 0.095 1.773 ( 0.000 -8.051 0.000) 8.051 1.773 ( 0.000 8.051 0.000) 8.051 1.847 ( 0.000 -5.129 0.000) 5.129 1.847 ( 0.000 5.129 0.000) 5.129 2.081 ( 0.000 -4.248 0.000) 4.248 2.081 ( 0.000 4.248 0.000) 4.248 2.250 ( 0.000 -1.907 0.000) 1.907 2.250 ( 0.000 1.907 0.000) 1.907 2.384 ( 0.000 -1.739 0.000) 1.739 2.384 ( 0.000 1.739 0.000) 1.739 2.418 ( 0.000 -3.116 0.000) 3.116 2.418 ( 0.000 3.116 0.000) 3.116 2.606 ( 0.000 -2.176 0.000) 2.176 2.606 ( 0.000 2.176 0.000) 2.176 2.785 ( 0.000 -0.380 0.000) 0.380 2.785 ( 0.000 0.380 0.000) 0.380 2.840 ( 0.000 -1.143 0.000) 1.143 2.840 ( 0.000 1.143 0.000) 1.143 3.047 ( 0.000 -6.905 0.000) 6.905 3.047 ( 0.000 6.905 0.000) 6.905 3.305 ( 0.000 -1.199 0.000) 1.199 3.305 ( 0.000 1.199 0.000) 1.199 3.382 ( 0.000 -0.252 0.000) 0.252 3.382 ( 0.000 0.252 0.000) 0.252 3.490 ( 0.000 -0.391 0.000) 0.391 3.490 ( 0.000 0.391 0.000) 0.391 3.520 ( 0.000 -4.465 0.000) 4.465 3.520 ( 0.000 4.465 0.000) 4.465 3.601 ( 0.000 -0.209 0.000) 0.209 3.601 ( 0.000 0.209 0.000) 0.209 3.680 ( 0.000 -0.480 0.000) 0.480 3.680 ( 0.000 0.480 0.000) 0.480 3.708 ( 0.000 -1.080 0.000) 1.080 3.708 ( 0.000 1.080 0.000) 1.080 3.924 ( 0.000 -0.112 0.000) 0.112 3.924 ( 0.000 0.112 0.000) 0.112 4.010 ( 0.000 -2.329 0.000) 2.329 4.010 ( 0.000 2.329 0.000) 2.329 4.120 ( 0.000 -2.549 0.000) 2.549 4.120 ( 0.000 2.549 0.000) 2.549 4.120 ( 0.000 -1.225 0.000) 1.225 4.120 ( 0.000 1.225 0.000) 1.225 4.208 ( 0.000 -0.563 0.000) 0.563 4.208 ( 0.000 0.563 0.000) 0.563 4.237 ( 0.000 -2.674 0.000) 2.674 4.237 ( 0.000 2.674 0.000) 2.674 4.313 ( 0.000 -3.454 0.000) 3.454 4.313 ( 0.000 3.454 0.000) 3.454 4.383 ( 0.000 -0.890 0.000) 0.890 4.383 ( 0.000 0.890 0.000) 0.890 4.703 ( 0.000 -3.690 0.000) 3.690 4.703 ( 0.000 3.690 0.000) 3.690 4.913 ( 0.000 -3.528 0.000) 3.528 4.913 ( 0.000 3.528 0.000) 3.528 5.127 ( 0.000 -1.369 0.000) 1.369 5.127 ( 0.000 1.369 0.000) 1.369 5.231 ( 0.000 -1.080 0.000) 1.080 5.231 ( 0.000 1.080 0.000) 1.080 5.463 ( 0.000 -0.108 0.000) 0.108 5.463 ( 0.000 0.108 0.000) 0.108 5.504 ( 0.000 -0.863 0.000) 0.863 5.504 ( 0.000 0.863 0.000) 0.863 5.629 ( 0.000 -0.915 0.000) 0.915 5.629 ( 0.000 0.915 0.000) 0.915 5.684 ( 0.000 -0.152 0.000) 0.152 5.684 ( 0.000 0.152 0.000) 0.152 6.130 ( 0.000 -2.442 0.000) 2.442 6.130 ( 0.000 2.442 0.000) 2.442 6.278 ( 0.000 -2.431 0.000) 2.431 6.278 ( 0.000 2.431 0.000) 2.431 6.341 ( 0.000 -0.694 0.000) 0.694 6.341 ( 0.000 0.694 0.000) 0.694 6.364 ( 0.000 -0.172 0.000) 0.172 6.364 ( 0.000 0.172 0.000) 0.172 6.997 ( 0.000 -1.107 0.000) 1.107 6.997 ( 0.000 1.107 0.000) 1.107 7.103 ( 0.000 -0.761 0.000) 0.761 7.103 ( 0.000 0.761 0.000) 0.761 7.318 ( 0.000 -0.926 0.000) 0.926 7.318 ( 0.000 0.926 0.000) 0.926 7.411 ( 0.000 -0.794 0.000) 0.794 7.411 ( 0.000 0.794 0.000) 0.794 7.644 ( 0.000 -0.306 0.000) 0.306 7.644 ( 0.000 0.306 0.000) 0.306 7.678 ( 0.000 -0.230 0.000) 0.230 7.678 ( 0.000 0.230 0.000) 0.230 8.360 ( 0.000 -1.131 0.000) 1.131 8.360 ( 0.000 1.131 0.000) 1.131 8.435 ( 0.000 -1.056 0.000) 1.056 8.435 ( 0.000 1.056 0.000) 1.056 9.254 ( 0.000 -0.514 0.000) 0.514 9.254 ( 0.000 0.514 0.000) 0.514 9.290 ( 0.000 -0.292 0.000) 0.292 9.290 ( 0.000 0.292 0.000) 0.292 9.315 ( 0.000 -0.301 0.000) 0.301 9.315 ( 0.000 0.301 0.000) 0.301 9.340 ( 0.000 -0.420 0.000) 0.420 9.340 ( 0.000 0.420 0.000) 0.420 10.080 ( 0.000 -2.594 0.000) 2.594 10.080 ( 0.000 2.594 0.000) 2.594 10.132 ( 0.000 -1.382 0.000) 1.382 10.132 ( 0.000 1.382 0.000) 1.382 10.245 ( 0.000 -2.522 0.000) 2.522 10.245 ( 0.000 2.522 0.000) 2.522 10.263 ( 0.000 -2.522 0.000) 2.522 10.263 ( 0.000 2.522 0.000) 2.522 10.866 ( 0.000 -0.239 0.000) 0.239 10.866 ( 0.000 0.239 0.000) 0.239 10.900 ( 0.000 -0.550 0.000) 0.550 10.900 ( 0.000 0.550 0.000) 0.550 11.533 ( 0.000 -3.487 0.000) 3.487 11.533 ( 0.000 3.487 0.000) 3.487 11.729 ( 0.000 -2.718 0.000) 2.718 11.729 ( 0.000 2.718 0.000) 2.718 14.662 ( 0.000 -0.019 0.000) 0.019 14.662 ( 0.000 0.019 0.000) 0.019 14.690 ( 0.000 -0.041 0.000) 0.041 14.690 ( 0.000 0.041 0.000) 0.041 14.737 ( 0.000 -0.268 0.000) 0.268 14.737 ( 0.000 0.268 0.000) 0.268 14.753 ( 0.000 -0.024 0.000) 0.024 14.753 ( 0.000 0.024 0.000) 0.024 ======================= Grid point 11 (7/30) ======================= q-point: ( 0.12 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.306 ( 6.205 -9.660 0.000) 11.481 0.306 ( 6.205 9.660 0.000) 11.481 0.351 ( 7.841 -5.654 0.000) 9.666 0.351 ( 7.841 5.654 0.000) 9.666 0.588 ( -0.319 -3.063 0.000) 3.079 0.588 ( -0.319 3.063 0.000) 3.079 0.659 ( -0.837 -3.263 0.000) 3.368 0.659 ( -0.837 3.263 0.000) 3.368 0.685 ( 2.582 -0.992 0.000) 2.766 0.685 ( 2.582 0.992 0.000) 2.766 0.773 ( 4.096 -0.572 0.000) 4.136 0.773 ( 4.096 0.572 0.000) 4.136 0.778 ( 0.461 -1.727 0.000) 1.787 0.778 ( 0.461 1.727 0.000) 1.787 0.892 ( 0.806 -1.114 0.000) 1.375 0.892 ( 0.806 1.114 0.000) 1.375 0.894 ( 6.604 -6.070 0.000) 8.970 0.894 ( 6.604 6.070 0.000) 8.970 0.941 ( -1.575 -3.108 0.000) 3.485 0.941 ( -1.575 3.108 0.000) 3.485 1.032 ( 3.792 -2.678 0.000) 4.642 1.032 ( 3.792 2.678 0.000) 4.642 1.067 ( 0.625 -2.258 0.000) 2.343 1.067 ( 0.625 2.258 0.000) 2.343 1.084 ( 0.113 -3.235 0.000) 3.237 1.084 ( 0.113 3.235 0.000) 3.237 1.147 ( 0.117 -1.088 0.000) 1.095 1.147 ( 0.117 1.088 0.000) 1.095 1.184 ( 5.037 -2.793 0.000) 5.760 1.184 ( 5.037 2.793 0.000) 5.760 1.186 ( 0.285 -0.887 0.000) 0.931 1.186 ( 0.285 0.887 0.000) 0.931 1.247 ( 0.055 -1.188 0.000) 1.189 1.247 ( 0.055 1.188 0.000) 1.189 1.292 ( 0.149 -0.209 0.000) 0.257 1.292 ( 0.149 0.209 0.000) 0.257 1.328 ( -1.690 -2.061 0.000) 2.665 1.328 ( -1.690 2.061 0.000) 2.665 1.403 ( 0.292 -0.664 0.000) 0.726 1.403 ( 0.292 0.664 0.000) 0.726 1.431 ( 1.546 -0.856 0.000) 1.768 1.431 ( 1.546 0.856 0.000) 1.768 1.450 ( -0.075 -1.040 0.000) 1.043 1.450 ( -0.075 1.040 0.000) 1.043 1.574 ( 0.545 -0.230 0.000) 0.591 1.574 ( 0.545 0.230 0.000) 0.591 1.727 ( -3.191 -5.626 0.000) 6.467 1.727 ( -3.191 5.626 0.000) 6.467 1.947 ( 7.676 -5.051 0.000) 9.189 1.947 ( 7.676 5.051 0.000) 9.189 2.228 ( 11.634 -3.964 0.000) 12.291 2.228 ( 11.634 3.964 0.000) 12.291 2.254 ( 0.683 -1.917 0.000) 2.036 2.254 ( 0.683 1.917 0.000) 2.036 2.388 ( 0.440 -2.025 0.000) 2.073 2.388 ( 0.440 2.025 0.000) 2.073 2.459 ( 3.746 -2.888 0.000) 4.730 2.459 ( 3.746 2.888 0.000) 4.730 2.641 ( 3.161 -2.273 0.000) 3.894 2.641 ( 3.161 2.273 0.000) 3.894 2.666 ( 1.408 -11.296 0.000) 11.383 2.666 ( 1.408 11.296 0.000) 11.383 2.840 ( 2.116 -0.975 0.000) 2.330 2.840 ( 2.116 0.975 0.000) 2.330 3.038 ( 0.074 -2.771 0.000) 2.772 3.038 ( 0.074 2.771 0.000) 2.772 3.205 ( -0.156 -1.562 0.000) 1.569 3.205 ( -0.156 1.562 0.000) 1.569 3.329 ( -1.730 -1.344 0.000) 2.190 3.329 ( -1.730 1.344 0.000) 2.190 3.450 ( -2.150 -1.773 0.000) 2.786 3.450 ( -2.150 1.773 0.000) 2.786 3.480 ( -0.887 -0.561 0.000) 1.050 3.480 ( -0.887 0.561 0.000) 1.050 3.594 ( -0.850 -1.458 0.000) 1.688 3.594 ( -0.850 1.458 0.000) 1.688 3.702 ( 0.374 -0.229 0.000) 0.439 3.702 ( 0.374 0.229 0.000) 0.439 3.744 ( 4.983 -1.424 0.000) 5.183 3.744 ( 4.983 1.424 0.000) 5.183 3.820 ( -7.500 -1.057 0.000) 7.574 3.820 ( -7.500 1.057 0.000) 7.574 3.919 ( -7.336 -1.451 0.000) 7.478 3.919 ( -7.336 1.451 0.000) 7.478 4.150 ( 1.105 -0.944 0.000) 1.454 4.150 ( 1.105 0.944 0.000) 1.454 4.175 ( 3.065 -0.658 0.000) 3.135 4.175 ( 3.065 0.658 0.000) 3.135 4.236 ( -1.390 -2.760 0.000) 3.090 4.236 ( -1.390 2.760 0.000) 3.090 4.276 ( 4.504 -0.977 0.000) 4.608 4.276 ( 4.504 0.977 0.000) 4.608 4.300 ( -0.845 -2.204 0.000) 2.360 4.300 ( -0.845 2.204 0.000) 2.360 4.400 ( 1.258 -1.310 0.000) 1.816 4.400 ( 1.258 1.310 0.000) 1.816 4.689 ( -1.381 -3.450 0.000) 3.716 4.689 ( -1.381 3.450 0.000) 3.716 4.894 ( -1.880 -3.284 0.000) 3.784 4.894 ( -1.880 3.284 0.000) 3.784 5.204 ( 6.219 -2.058 0.000) 6.550 5.204 ( 6.219 2.058 0.000) 6.550 5.396 ( 4.510 -3.782 0.000) 5.886 5.396 ( 4.510 3.782 0.000) 5.886 5.417 ( -4.707 -0.642 0.000) 4.750 5.417 ( -4.707 0.642 0.000) 4.750 5.473 ( -3.312 -0.793 0.000) 3.405 5.473 ( -3.312 0.793 0.000) 3.405 5.603 ( -2.990 -0.916 0.000) 3.127 5.603 ( -2.990 0.916 0.000) 3.127 5.650 ( -3.414 -0.214 0.000) 3.421 5.650 ( -3.414 0.214 0.000) 3.421 6.226 ( 5.179 -2.279 0.000) 5.658 6.226 ( 5.179 2.279 0.000) 5.658 6.322 ( -1.621 -0.780 0.000) 1.799 6.322 ( -1.621 0.780 0.000) 1.799 6.345 ( -1.483 -0.139 0.000) 1.489 6.345 ( -1.483 0.139 0.000) 1.489 6.472 ( 6.110 -4.305 0.000) 7.475 6.472 ( 6.110 4.305 0.000) 7.475 7.053 ( 4.908 -1.522 0.000) 5.139 7.053 ( 4.908 1.522 0.000) 5.139 7.157 ( 5.588 -1.092 0.000) 5.694 7.157 ( 5.588 1.092 0.000) 5.694 7.383 ( 6.099 -0.616 0.000) 6.130 7.383 ( 6.099 0.616 0.000) 6.130 7.472 ( 5.700 -0.473 0.000) 5.720 7.472 ( 5.700 0.473 0.000) 5.720 7.877 ( 19.318 -1.467 0.000) 19.373 7.877 ( 19.318 1.467 0.000) 19.373 8.364 ( 34.666 -28.438 0.000) 44.838 8.364 ( 34.666 28.438 0.000) 44.838 8.371 ( 1.296 -1.367 0.000) 1.884 8.371 ( 1.296 1.367 0.000) 1.884 8.452 ( 1.759 -1.376 0.000) 2.233 8.452 ( 1.759 1.376 0.000) 2.233 9.295 ( 1.515 -0.112 0.000) 1.519 9.295 ( 1.515 0.112 0.000) 1.519 9.297 ( -1.246 -0.093 0.000) 1.249 9.297 ( -1.246 0.093 0.000) 1.249 9.309 ( -2.415 -0.299 0.000) 2.433 9.309 ( -2.415 0.299 0.000) 2.433 9.406 ( 14.866 -11.895 0.000) 19.039 9.406 ( 14.866 11.895 0.000) 19.039 10.102 ( 1.771 -2.441 0.000) 3.016 10.102 ( 1.771 2.441 0.000) 3.016 10.135 ( 0.185 -1.433 0.000) 1.445 10.135 ( 0.185 1.433 0.000) 1.445 10.249 ( 0.065 -2.165 0.000) 2.166 10.249 ( 0.065 2.165 0.000) 2.166 10.267 ( 0.775 -2.615 0.000) 2.728 10.267 ( 0.775 2.615 0.000) 2.728 10.841 ( -2.955 -0.556 0.000) 3.006 10.841 ( -2.955 0.556 0.000) 3.006 10.892 ( -0.474 -0.921 0.000) 1.036 10.892 ( -0.474 0.921 0.000) 1.036 11.380 ( -17.171 -3.108 0.000) 17.450 11.380 ( -17.171 3.108 0.000) 17.450 11.427 ( -20.543 -6.018 0.000) 21.406 11.427 ( -20.543 6.018 0.000) 21.406 14.662 ( 0.005 -0.058 0.000) 0.058 14.662 ( 0.005 0.058 0.000) 0.058 14.691 ( 0.103 -0.079 0.000) 0.130 14.691 ( 0.103 0.079 0.000) 0.130 14.732 ( -0.639 -0.430 0.000) 0.770 14.732 ( -0.639 0.430 0.000) 0.770 14.748 ( -0.481 -0.091 0.000) 0.490 14.748 ( -0.481 0.091 0.000) 0.490 ======================= Grid point 13 (8/30) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 7.918 -1.721 0.000) 8.103 0.517 ( 7.918 1.721 0.000) 8.103 0.521 ( 10.263 -1.782 0.000) 10.416 0.521 ( 10.263 1.782 0.000) 10.416 0.593 ( 2.566 -4.652 0.000) 5.313 0.593 ( 2.566 4.652 0.000) 5.313 0.656 ( 0.679 -2.617 0.000) 2.704 0.656 ( 0.679 2.617 0.000) 2.704 0.710 ( 0.198 -1.877 0.000) 1.887 0.710 ( 0.198 1.877 0.000) 1.887 0.803 ( 2.130 -2.946 0.000) 3.635 0.803 ( 2.130 2.946 0.000) 3.635 0.825 ( 3.694 -0.575 0.000) 3.739 0.825 ( 3.694 0.575 0.000) 3.739 0.896 ( -0.906 -1.990 0.000) 2.187 0.896 ( -0.906 1.990 0.000) 2.187 0.933 ( 1.506 -1.768 0.000) 2.323 0.933 ( 1.506 1.768 0.000) 2.323 0.974 ( 1.841 -1.576 0.000) 2.424 0.974 ( 1.841 1.576 0.000) 2.424 1.067 ( 0.690 -3.134 0.000) 3.209 1.067 ( 0.690 3.134 0.000) 3.209 1.082 ( 1.060 -1.694 0.000) 1.998 1.082 ( 1.060 1.694 0.000) 1.998 1.136 ( -1.432 -0.625 0.000) 1.562 1.136 ( -1.432 0.625 0.000) 1.562 1.176 ( 5.681 -3.350 0.000) 6.595 1.176 ( 5.681 3.350 0.000) 6.595 1.192 ( 0.443 -1.396 0.000) 1.465 1.192 ( 0.443 1.396 0.000) 1.465 1.228 ( -0.458 -2.040 0.000) 2.091 1.228 ( -0.458 2.040 0.000) 2.091 1.254 ( 0.868 -0.784 0.000) 1.170 1.254 ( 0.868 0.784 0.000) 1.170 1.292 ( -1.787 -0.706 0.000) 1.922 1.292 ( -1.787 0.706 0.000) 1.922 1.338 ( 3.660 -4.625 0.000) 5.898 1.338 ( 3.660 4.625 0.000) 5.898 1.414 ( -0.140 -1.684 0.000) 1.690 1.414 ( -0.140 1.684 0.000) 1.690 1.454 ( 1.324 -1.063 0.000) 1.698 1.454 ( 1.324 1.063 0.000) 1.698 1.456 ( 0.609 -1.318 0.000) 1.452 1.456 ( 0.609 1.318 0.000) 1.452 1.586 ( 0.463 -0.742 0.000) 0.874 1.586 ( 0.463 0.742 0.000) 0.874 1.675 ( -2.257 -2.139 0.000) 3.109 1.675 ( -2.257 2.139 0.000) 3.109 2.078 ( 6.053 -7.752 0.000) 9.836 2.078 ( 6.053 7.752 0.000) 9.836 2.284 ( 2.329 -2.031 0.000) 3.090 2.284 ( 2.329 2.031 0.000) 3.090 2.406 ( 1.547 -2.205 0.000) 2.694 2.406 ( 1.547 2.205 0.000) 2.694 2.447 ( 7.782 -2.854 0.000) 8.289 2.447 ( 7.782 2.854 0.000) 8.289 2.549 ( 5.022 -2.563 0.000) 5.638 2.549 ( 5.022 2.563 0.000) 5.638 2.712 ( 3.612 -2.897 0.000) 4.630 2.712 ( 3.612 2.897 0.000) 4.630 2.797 ( 6.332 -2.730 0.000) 6.895 2.797 ( 6.332 2.730 0.000) 6.895 2.997 ( 7.416 -1.645 0.000) 7.596 2.997 ( 7.416 1.645 0.000) 7.596 3.093 ( 5.315 -0.366 0.000) 5.327 3.093 ( 5.315 0.366 0.000) 5.327 3.252 ( 8.433 -1.414 0.000) 8.550 3.252 ( 8.433 1.414 0.000) 8.550 3.335 ( 1.278 -2.344 0.000) 2.669 3.335 ( 1.278 2.344 0.000) 2.669 3.454 ( 5.092 -1.917 0.000) 5.441 3.454 ( 5.092 1.917 0.000) 5.441 3.459 ( -1.208 -1.622 0.000) 2.022 3.459 ( -1.208 1.622 0.000) 2.022 3.540 ( -5.369 -1.101 0.000) 5.481 3.540 ( -5.369 1.101 0.000) 5.481 3.710 ( -2.592 -1.648 0.000) 3.071 3.710 ( -2.592 1.648 0.000) 3.071 3.739 ( 5.311 -1.922 0.000) 5.648 3.739 ( 5.311 1.922 0.000) 5.648 3.764 ( -7.557 -0.701 0.000) 7.589 3.764 ( -7.557 0.701 0.000) 7.589 3.870 ( 7.317 -1.957 0.000) 7.574 3.870 ( 7.317 1.957 0.000) 7.574 4.159 ( -0.505 -1.152 0.000) 1.258 4.159 ( -0.505 1.152 0.000) 1.258 4.200 ( -1.392 -1.658 0.000) 2.165 4.200 ( -1.392 1.658 0.000) 2.165 4.206 ( 0.154 -0.145 0.000) 0.211 4.206 ( 0.154 0.145 0.000) 0.211 4.317 ( 3.578 -0.957 0.000) 3.704 4.317 ( 3.578 0.957 0.000) 3.704 4.325 ( -0.248 -0.920 0.000) 0.953 4.325 ( -0.248 0.920 0.000) 0.953 4.439 ( 3.050 -1.024 0.000) 3.218 4.439 ( 3.050 1.024 0.000) 3.218 4.652 ( -2.196 -2.642 0.000) 3.436 4.652 ( -2.196 2.642 0.000) 3.436 4.839 ( -3.768 -2.518 0.000) 4.532 4.839 ( -3.768 2.518 0.000) 4.532 5.268 ( -10.916 -1.337 0.000) 10.998 5.268 ( -10.916 1.337 0.000) 10.998 5.316 ( 4.472 -0.898 0.000) 4.561 5.316 ( 4.472 0.898 0.000) 4.561 5.354 ( -9.943 -1.475 0.000) 10.052 5.354 ( -9.943 1.475 0.000) 10.052 5.444 ( 1.498 -0.622 0.000) 1.622 5.444 ( 1.498 0.622 0.000) 1.622 5.511 ( -5.411 -1.287 0.000) 5.562 5.511 ( -5.411 1.287 0.000) 5.562 5.569 ( -3.945 -0.866 0.000) 4.039 5.569 ( -3.945 0.866 0.000) 4.039 6.292 ( -1.130 -1.039 0.000) 1.535 6.292 ( -1.130 1.039 0.000) 1.535 6.299 ( 1.960 -2.496 0.000) 3.174 6.299 ( 1.960 2.496 0.000) 3.174 6.331 ( 0.462 -0.331 0.000) 0.568 6.331 ( 0.462 0.331 0.000) 0.568 6.513 ( -0.341 -0.956 0.000) 1.015 6.513 ( -0.341 0.956 0.000) 1.015 7.184 ( 8.271 -1.360 0.000) 8.382 7.184 ( 8.271 1.360 0.000) 8.382 7.293 ( 7.380 -0.519 0.000) 7.398 7.293 ( 7.380 0.519 0.000) 7.398 7.522 ( 6.697 -0.175 0.000) 6.699 7.522 ( 6.697 0.175 0.000) 6.699 7.597 ( 5.596 -0.138 0.000) 5.598 7.597 ( 5.596 0.138 0.000) 5.598 8.303 ( 19.757 -3.480 0.000) 20.061 8.303 ( 19.757 3.480 0.000) 20.061 8.421 ( 3.989 -1.354 0.000) 4.213 8.421 ( 3.989 1.354 0.000) 4.213 8.506 ( 3.569 -1.264 0.000) 3.786 8.506 ( 3.569 1.264 0.000) 3.786 8.671 ( 4.098 -8.695 0.000) 9.613 8.671 ( 4.098 8.695 0.000) 9.613 9.284 ( 1.082 -0.131 0.000) 1.090 9.284 ( 1.082 0.131 0.000) 1.090 9.304 ( 3.121 -0.374 0.000) 3.143 9.304 ( 3.121 0.374 0.000) 3.143 9.375 ( 7.886 -1.708 0.000) 8.069 9.375 ( 7.886 1.708 0.000) 8.069 9.709 ( 12.293 -15.619 0.000) 19.876 9.709 ( 12.293 15.619 0.000) 19.876 10.128 ( 0.510 -2.091 0.000) 2.152 10.128 ( 0.510 2.091 0.000) 2.152 10.139 ( 0.348 -0.427 0.000) 0.551 10.139 ( 0.348 0.427 0.000) 0.551 10.233 ( -1.861 -1.191 0.000) 2.210 10.233 ( -1.861 1.191 0.000) 2.210 10.308 ( 3.423 -4.911 0.000) 5.986 10.308 ( 3.423 4.911 0.000) 5.986 10.749 ( -6.276 -0.410 0.000) 6.290 10.749 ( -6.276 0.410 0.000) 6.290 10.873 ( -1.983 -0.240 0.000) 1.997 10.873 ( -1.983 0.240 0.000) 1.997 10.928 ( -23.802 -6.714 0.000) 24.731 10.928 ( -23.802 6.714 0.000) 24.731 11.040 ( -21.744 -1.164 0.000) 21.775 11.040 ( -21.744 1.164 0.000) 21.775 14.663 ( 0.071 -0.167 0.000) 0.181 14.663 ( 0.071 0.167 0.000) 0.181 14.695 ( 0.252 -0.359 0.000) 0.439 14.695 ( 0.252 0.359 0.000) 0.439 14.714 ( -1.110 -0.463 0.000) 1.203 14.714 ( -1.110 0.463 0.000) 1.203 14.736 ( -0.685 -0.313 0.000) 0.753 14.736 ( -0.685 0.313 0.000) 0.753 ======================= Grid point 15 (9/30) ======================= q-point: ( 0.38 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 1.500 -1.170 0.000) 1.902 0.585 ( 1.500 1.170 0.000) 1.902 0.629 ( 2.775 -1.627 0.000) 3.217 0.629 ( 2.775 1.627 0.000) 3.217 0.675 ( 0.997 -2.458 0.000) 2.652 0.675 ( 0.997 2.458 0.000) 2.652 0.707 ( 0.474 -1.595 0.000) 1.664 0.707 ( 0.474 1.595 0.000) 1.664 0.747 ( 6.275 -3.838 0.000) 7.356 0.747 ( 6.275 3.838 0.000) 7.356 0.832 ( 0.137 -3.343 0.000) 3.346 0.832 ( 0.137 3.343 0.000) 3.346 0.906 ( 2.207 -1.619 0.000) 2.737 0.906 ( 2.207 1.619 0.000) 2.737 0.909 ( 3.574 -1.076 0.000) 3.733 0.909 ( 3.574 1.076 0.000) 3.733 0.981 ( 3.255 -2.316 0.000) 3.995 0.981 ( 3.255 2.316 0.000) 3.995 0.997 ( 1.608 -1.776 0.000) 2.395 0.997 ( 1.608 1.776 0.000) 2.395 1.102 ( 0.092 -0.367 0.000) 0.379 1.102 ( 0.092 0.367 0.000) 0.379 1.113 ( 3.363 -1.230 0.000) 3.581 1.113 ( 3.363 1.230 0.000) 3.581 1.124 ( 1.740 -0.587 0.000) 1.836 1.124 ( 1.740 0.587 0.000) 1.836 1.199 ( -2.120 -1.652 0.000) 2.688 1.199 ( -2.120 1.652 0.000) 2.688 1.205 ( 0.745 -1.434 0.000) 1.616 1.205 ( 0.745 1.434 0.000) 1.616 1.221 ( -1.049 -1.365 0.000) 1.721 1.221 ( -1.049 1.365 0.000) 1.721 1.252 ( -1.550 -0.212 0.000) 1.564 1.252 ( -1.550 0.212 0.000) 1.564 1.264 ( -0.521 -0.558 0.000) 0.763 1.264 ( -0.521 0.558 0.000) 0.763 1.399 ( -0.411 -0.788 0.000) 0.889 1.399 ( -0.411 0.788 0.000) 0.889 1.412 ( 2.214 -3.140 0.000) 3.842 1.412 ( 2.214 3.140 0.000) 3.842 1.465 ( 1.601 -2.768 0.000) 3.198 1.465 ( 1.601 2.768 0.000) 3.198 1.499 ( 2.599 -0.928 0.000) 2.759 1.499 ( 2.599 0.928 0.000) 2.759 1.583 ( -0.864 -1.160 0.000) 1.446 1.583 ( -0.864 1.160 0.000) 1.446 1.628 ( -2.555 -0.508 0.000) 2.605 1.628 ( -2.555 0.508 0.000) 2.605 2.203 ( 6.473 -6.944 0.000) 9.493 2.203 ( 6.473 6.944 0.000) 9.493 2.329 ( 1.406 -2.938 0.000) 3.257 2.329 ( 1.406 2.938 0.000) 3.257 2.451 ( 2.979 -1.586 0.000) 3.374 2.451 ( 2.979 1.586 0.000) 3.374 2.523 ( 1.178 -3.882 0.000) 4.057 2.523 ( 1.178 3.882 0.000) 4.057 2.650 ( 5.190 -1.594 0.000) 5.430 2.650 ( 5.190 1.594 0.000) 5.430 2.773 ( 2.651 -2.308 0.000) 3.515 2.773 ( 2.651 2.308 0.000) 3.515 2.829 ( -2.528 -1.487 0.000) 2.933 2.829 ( -2.528 1.487 0.000) 2.933 2.953 ( -6.194 -1.954 0.000) 6.495 2.953 ( -6.194 1.954 0.000) 6.495 3.231 ( 4.292 -0.494 0.000) 4.320 3.231 ( 4.292 0.494 0.000) 4.320 3.359 ( 2.393 -1.619 0.000) 2.889 3.359 ( 2.393 1.619 0.000) 2.889 3.396 ( -6.156 -0.550 0.000) 6.181 3.396 ( -6.156 0.550 0.000) 6.181 3.447 ( -2.098 -0.437 0.000) 2.143 3.447 ( -2.098 0.437 0.000) 2.143 3.488 ( 10.613 -2.644 0.000) 10.937 3.488 ( 10.613 2.644 0.000) 10.937 3.599 ( 4.995 -0.907 0.000) 5.077 3.599 ( 4.995 0.907 0.000) 5.077 3.641 ( -3.627 -0.711 0.000) 3.696 3.641 ( -3.627 0.711 0.000) 3.696 3.699 ( -0.533 -1.510 0.000) 1.601 3.699 ( -0.533 1.510 0.000) 1.601 4.005 ( 18.505 -1.497 0.000) 18.565 4.005 ( 18.505 1.497 0.000) 18.565 4.055 ( 12.513 -0.718 0.000) 12.533 4.055 ( 12.513 0.718 0.000) 12.533 4.162 ( 1.767 -1.424 0.000) 2.270 4.162 ( 1.767 1.424 0.000) 2.270 4.191 ( -1.424 -0.054 0.000) 1.425 4.191 ( -1.424 0.054 0.000) 1.425 4.213 ( 6.292 -1.232 0.000) 6.412 4.213 ( 6.292 1.232 0.000) 6.412 4.265 ( -5.117 -0.190 0.000) 5.120 4.265 ( -5.117 0.190 0.000) 5.120 4.438 ( 7.644 -0.823 0.000) 7.688 4.438 ( 7.644 0.823 0.000) 7.688 4.529 ( 6.333 -0.513 0.000) 6.354 4.529 ( 6.333 0.513 0.000) 6.354 4.599 ( -3.657 -1.846 0.000) 4.097 4.599 ( -3.657 1.846 0.000) 4.097 4.738 ( -6.723 -1.483 0.000) 6.885 4.738 ( -6.723 1.483 0.000) 6.885 4.975 ( -18.667 -1.612 0.000) 18.737 4.975 ( -18.667 1.612 0.000) 18.737 5.068 ( -18.081 -1.333 0.000) 18.130 5.068 ( -18.081 1.333 0.000) 18.130 5.375 ( 1.694 -0.808 0.000) 1.877 5.375 ( 1.694 0.808 0.000) 1.877 5.431 ( -2.591 -1.455 0.000) 2.971 5.431 ( -2.591 1.455 0.000) 2.971 5.468 ( 1.005 -0.921 0.000) 1.364 5.468 ( 1.005 0.921 0.000) 1.364 5.510 ( -1.981 -1.191 0.000) 2.311 5.510 ( -1.981 1.191 0.000) 2.311 6.283 ( 0.186 -1.618 0.000) 1.628 6.283 ( 0.186 1.618 0.000) 1.628 6.311 ( -0.388 -2.886 0.000) 2.912 6.311 ( -0.388 2.886 0.000) 2.912 6.365 ( 2.720 -1.174 0.000) 2.963 6.365 ( 2.720 1.174 0.000) 2.963 6.483 ( -2.393 -2.143 0.000) 3.213 6.483 ( -2.393 2.143 0.000) 3.213 7.365 ( 9.713 -0.326 0.000) 9.719 7.365 ( 9.713 0.326 0.000) 9.719 7.432 ( 6.716 -1.009 0.000) 6.791 7.432 ( 6.716 1.009 0.000) 6.791 7.598 ( 0.433 -0.047 0.000) 0.435 7.598 ( 0.433 0.047 0.000) 0.435 7.644 ( -1.432 -0.510 0.000) 1.521 7.644 ( -1.432 0.510 0.000) 1.521 8.522 ( 5.566 -0.894 0.000) 5.637 8.522 ( 5.566 0.894 0.000) 5.637 8.552 ( 5.787 -1.888 0.000) 6.087 8.552 ( 5.787 1.888 0.000) 6.087 8.574 ( 2.891 -0.731 0.000) 2.982 8.574 ( 2.891 0.731 0.000) 2.982 8.684 ( -1.485 -2.307 0.000) 2.743 8.684 ( -1.485 2.307 0.000) 2.743 9.396 ( 10.961 -0.186 0.000) 10.963 9.396 ( 10.961 0.186 0.000) 10.963 9.463 ( 13.282 -0.085 0.000) 13.282 9.463 ( 13.282 0.085 0.000) 13.282 9.607 ( 13.248 -2.778 0.000) 13.536 9.607 ( 13.248 2.778 0.000) 13.536 9.854 ( 1.965 -6.178 0.000) 6.483 9.854 ( 1.965 6.178 0.000) 6.483 10.117 ( -1.613 -0.981 0.000) 1.888 10.117 ( -1.613 0.981 0.000) 1.888 10.145 ( -0.945 -3.000 0.000) 3.145 10.145 ( -0.945 3.000 0.000) 3.145 10.182 ( -2.742 -0.305 0.000) 2.759 10.182 ( -2.742 0.305 0.000) 2.759 10.355 ( -1.134 -4.691 0.000) 4.826 10.355 ( -1.134 4.691 0.000) 4.826 10.484 ( -21.033 -0.799 0.000) 21.048 10.484 ( -21.033 0.799 0.000) 21.048 10.594 ( -9.433 -1.748 0.000) 9.594 10.594 ( -9.433 1.748 0.000) 9.594 10.659 ( -10.267 -0.065 0.000) 10.267 10.659 ( -10.267 0.065 0.000) 10.267 10.803 ( -5.162 -1.075 0.000) 5.273 10.803 ( -5.162 1.075 0.000) 5.273 14.666 ( 0.290 -0.307 0.000) 0.422 14.666 ( 0.290 0.307 0.000) 0.422 14.692 ( -1.031 -0.483 0.000) 1.138 14.692 ( -1.031 0.483 0.000) 1.138 14.701 ( 0.408 -0.602 0.000) 0.727 14.701 ( 0.408 0.602 0.000) 0.727 14.723 ( -0.672 -0.530 0.000) 0.856 14.723 ( -0.672 0.530 0.000) 0.856 ======================= Grid point 17 (10/30) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( -2.053 -1.453 0.000) 2.515 0.623 ( 2.053 -1.453 0.000) 2.515 0.623 ( -2.053 1.453 0.000) 2.515 0.623 ( 2.053 1.453 0.000) 2.515 0.700 ( -1.040 -2.251 0.000) 2.480 0.700 ( 1.040 -2.251 0.000) 2.480 0.700 ( -1.040 2.251 0.000) 2.480 0.700 ( 1.040 2.251 0.000) 2.480 0.822 ( -1.537 -1.511 0.000) 2.155 0.822 ( 1.537 -1.511 0.000) 2.155 0.822 ( -1.537 1.511 0.000) 2.155 0.822 ( 1.537 1.511 0.000) 2.155 0.934 ( -0.319 -0.496 0.000) 0.589 0.934 ( 0.319 -0.496 0.000) 0.589 0.934 ( -0.319 0.496 0.000) 0.589 0.934 ( 0.319 0.496 0.000) 0.589 1.031 ( -0.148 -3.216 0.000) 3.219 1.031 ( 0.148 -3.216 0.000) 3.219 1.031 ( -0.148 3.216 0.000) 3.219 1.031 ( 0.148 3.216 0.000) 3.219 1.127 ( -2.769 -0.906 0.000) 2.914 1.127 ( -2.769 0.906 0.000) 2.914 1.127 ( 2.769 -0.906 0.000) 2.914 1.127 ( 2.769 0.906 0.000) 2.914 1.168 ( -1.544 -0.868 0.000) 1.772 1.168 ( 1.544 -0.868 0.000) 1.772 1.168 ( -1.544 0.868 0.000) 1.772 1.168 ( 1.544 0.868 0.000) 1.772 1.202 ( -1.092 -1.136 0.000) 1.576 1.202 ( 1.092 -1.136 0.000) 1.576 1.202 ( -1.092 1.136 0.000) 1.576 1.202 ( 1.092 1.136 0.000) 1.576 1.240 ( -0.578 -0.494 0.000) 0.760 1.240 ( 0.578 -0.494 0.000) 0.760 1.240 ( -0.578 0.494 0.000) 0.760 1.240 ( 0.578 0.494 0.000) 0.760 1.409 ( -1.031 -1.705 0.000) 1.992 1.409 ( 1.031 -1.705 0.000) 1.992 1.409 ( -1.031 1.705 0.000) 1.992 1.409 ( 1.031 1.705 0.000) 1.992 1.520 ( -1.962 -2.418 0.000) 3.114 1.520 ( 1.962 -2.418 0.000) 3.114 1.520 ( -1.962 2.418 0.000) 3.114 1.520 ( 1.962 2.418 0.000) 3.114 1.579 ( -1.860 -1.283 0.000) 2.259 1.579 ( 1.860 -1.283 0.000) 2.259 1.579 ( -1.860 1.283 0.000) 2.259 1.579 ( 1.860 1.283 0.000) 2.259 2.310 ( -3.590 -5.064 0.000) 6.208 2.310 ( 3.590 -5.064 0.000) 6.208 2.310 ( -3.590 5.064 0.000) 6.208 2.310 ( 3.590 5.064 0.000) 6.208 2.510 ( -2.336 -1.988 0.000) 3.068 2.510 ( 2.336 -1.988 0.000) 3.068 2.510 ( -2.336 1.988 0.000) 3.068 2.510 ( 2.336 1.988 0.000) 3.068 2.750 ( -4.780 -0.822 0.000) 4.850 2.750 ( -4.780 0.822 0.000) 4.850 2.750 ( 4.780 -0.822 0.000) 4.850 2.750 ( 4.780 0.822 0.000) 4.850 2.838 ( -4.698 -0.751 0.000) 4.758 2.838 ( -4.698 0.751 0.000) 4.758 2.838 ( 4.698 -0.751 0.000) 4.758 2.838 ( 4.698 0.751 0.000) 4.758 3.294 ( -3.707 -1.876 0.000) 4.155 3.294 ( 3.707 -1.876 0.000) 4.155 3.294 ( -3.707 1.876 0.000) 4.155 3.294 ( 3.707 1.876 0.000) 4.155 3.408 ( -2.209 -0.433 0.000) 2.251 3.408 ( -2.209 0.433 0.000) 2.251 3.408 ( 2.209 -0.433 0.000) 2.251 3.408 ( 2.209 0.433 0.000) 2.251 3.602 ( -1.711 -1.008 0.000) 1.986 3.602 ( 1.711 -1.008 0.000) 1.986 3.602 ( -1.711 1.008 0.000) 1.986 3.602 ( 1.711 1.008 0.000) 1.986 3.667 ( -2.960 -1.116 0.000) 3.164 3.667 ( -2.960 1.116 0.000) 3.164 3.667 ( 2.960 -1.116 0.000) 3.164 3.667 ( 2.960 1.116 0.000) 3.164 4.149 ( -3.894 -0.533 0.000) 3.930 4.149 ( -3.894 0.533 0.000) 3.930 4.149 ( 3.894 -0.533 0.000) 3.930 4.149 ( 3.894 0.533 0.000) 3.930 4.173 ( -2.344 -0.439 0.000) 2.385 4.173 ( -2.344 0.439 0.000) 2.385 4.173 ( 2.344 -0.439 0.000) 2.385 4.173 ( 2.344 0.439 0.000) 2.385 4.456 ( -14.106 -0.925 0.000) 14.137 4.456 ( -14.106 0.925 0.000) 14.137 4.456 ( 14.106 -0.925 0.000) 14.137 4.456 ( 14.106 0.925 0.000) 14.137 4.529 ( -19.680 -1.030 0.000) 19.707 4.529 ( -19.680 1.030 0.000) 19.707 4.529 ( 19.680 -1.030 0.000) 19.707 4.529 ( 19.680 1.030 0.000) 19.707 4.603 ( -11.523 -1.096 0.000) 11.575 4.603 ( -11.523 1.096 0.000) 11.575 4.603 ( 11.523 -1.096 0.000) 11.575 4.603 ( 11.523 1.096 0.000) 11.575 4.718 ( -14.374 -0.764 0.000) 14.394 4.718 ( -14.374 0.764 0.000) 14.394 4.718 ( 14.374 -0.764 0.000) 14.394 4.718 ( 14.374 0.764 0.000) 14.394 5.398 ( -1.091 -1.441 0.000) 1.808 5.398 ( 1.091 -1.441 0.000) 1.808 5.398 ( -1.091 1.441 0.000) 1.808 5.398 ( 1.091 1.441 0.000) 1.808 5.485 ( -0.833 -1.317 0.000) 1.558 5.485 ( 0.833 -1.317 0.000) 1.558 5.485 ( -0.833 1.317 0.000) 1.558 5.485 ( 0.833 1.317 0.000) 1.558 6.296 ( -0.927 -2.407 0.000) 2.579 6.296 ( 0.927 -2.407 0.000) 2.579 6.296 ( -0.927 2.407 0.000) 2.579 6.296 ( 0.927 2.407 0.000) 2.579 6.426 ( -3.241 -2.021 0.000) 3.819 6.426 ( 3.241 -2.021 0.000) 3.819 6.426 ( -3.241 2.021 0.000) 3.819 6.426 ( 3.241 2.021 0.000) 3.819 7.540 ( -6.703 -0.093 0.000) 6.704 7.540 ( -6.703 0.093 0.000) 6.704 7.540 ( 6.703 -0.093 0.000) 6.704 7.540 ( 6.703 0.093 0.000) 6.704 7.554 ( -5.928 -0.135 0.000) 5.930 7.554 ( -5.928 0.135 0.000) 5.930 7.554 ( 5.928 -0.135 0.000) 5.930 7.554 ( 5.928 0.135 0.000) 5.930 8.592 ( -0.655 -0.036 0.000) 0.656 8.592 ( -0.655 0.036 0.000) 0.656 8.592 ( 0.655 -0.036 0.000) 0.656 8.592 ( 0.655 0.036 0.000) 0.656 8.632 ( -3.491 -0.111 0.000) 3.493 8.632 ( -3.491 0.111 0.000) 3.493 8.632 ( 3.491 -0.111 0.000) 3.493 8.632 ( 3.491 0.111 0.000) 3.493 9.673 ( -12.593 -0.833 0.000) 12.621 9.673 ( -12.593 0.833 0.000) 12.621 9.673 ( 12.593 -0.833 0.000) 12.621 9.673 ( 12.593 0.833 0.000) 12.621 9.749 ( -10.981 -1.894 0.000) 11.143 9.749 ( -10.981 1.894 0.000) 11.143 9.749 ( 10.981 -1.894 0.000) 11.143 9.749 ( 10.981 1.894 0.000) 11.143 10.086 ( -0.740 -3.038 0.000) 3.127 10.086 ( 0.740 -3.038 0.000) 3.127 10.086 ( -0.740 3.038 0.000) 3.127 10.086 ( 0.740 3.038 0.000) 3.127 10.177 ( -5.432 -1.557 0.000) 5.651 10.177 ( -5.432 1.557 0.000) 5.651 10.177 ( 5.432 -1.557 0.000) 5.651 10.177 ( 5.432 1.557 0.000) 5.651 10.404 ( -8.210 -1.816 0.000) 8.409 10.404 ( -8.210 1.816 0.000) 8.409 10.404 ( 8.210 -1.816 0.000) 8.409 10.404 ( 8.210 1.816 0.000) 8.409 10.682 ( -6.305 -2.558 0.000) 6.804 10.682 ( -6.305 2.558 0.000) 6.804 10.682 ( 6.305 -2.558 0.000) 6.804 10.682 ( 6.305 2.558 0.000) 6.804 14.675 ( -0.659 -0.429 0.000) 0.787 14.675 ( 0.659 -0.429 0.000) 0.787 14.675 ( -0.659 0.429 0.000) 0.787 14.675 ( 0.659 0.429 0.000) 0.787 14.711 ( -0.552 -0.661 0.000) 0.861 14.711 ( 0.552 -0.661 0.000) 0.861 14.711 ( -0.552 0.661 0.000) 0.861 14.711 ( 0.552 0.661 0.000) 0.861 ======================= Grid point 27 (11/30) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.208 ( 0.000 0.000 9.614) 9.614 0.253 ( 0.000 0.000 8.807) 8.807 0.336 ( 0.000 0.000 10.648) 10.648 0.382 ( 0.000 0.000 -1.589) 1.589 0.522 ( 0.000 0.000 -8.218) 8.218 0.608 ( 0.000 0.000 -0.957) 0.957 0.637 ( 0.000 0.000 4.739) 4.739 0.646 ( 0.000 0.000 -0.958) 0.958 0.653 ( 0.000 0.000 -1.487) 1.487 0.676 ( 0.000 0.000 1.689) 1.689 0.759 ( 0.000 0.000 -1.068) 1.068 0.761 ( 0.000 0.000 1.244) 1.244 0.768 ( 0.000 0.000 2.810) 2.810 0.775 ( 0.000 0.000 2.891) 2.891 0.808 ( 0.000 0.000 -2.191) 2.191 0.855 ( 0.000 0.000 -0.790) 0.790 0.865 ( 0.000 0.000 1.434) 1.434 0.904 ( 0.000 0.000 -0.534) 0.534 0.911 ( 0.000 0.000 2.229) 2.229 0.937 ( 0.000 0.000 0.052) 0.052 0.978 ( 0.000 0.000 -1.619) 1.619 0.985 ( 0.000 0.000 -3.330) 3.330 1.074 ( 0.000 0.000 0.313) 0.313 1.094 ( 0.000 0.000 0.974) 0.974 1.096 ( 0.000 0.000 1.503) 1.503 1.124 ( 0.000 0.000 -0.401) 0.401 1.125 ( 0.000 0.000 1.626) 1.626 1.143 ( 0.000 0.000 -1.423) 1.423 1.150 ( 0.000 0.000 -0.897) 0.897 1.150 ( 0.000 0.000 -0.413) 0.413 1.176 ( 0.000 0.000 -0.961) 0.961 1.179 ( 0.000 0.000 -1.348) 1.348 1.244 ( 0.000 0.000 1.008) 1.008 1.268 ( 0.000 0.000 1.695) 1.695 1.274 ( 0.000 0.000 -0.059) 0.059 1.302 ( 0.000 0.000 -0.326) 0.326 1.374 ( 0.000 0.000 2.871) 2.871 1.383 ( 0.000 0.000 1.889) 1.889 1.384 ( 0.000 0.000 -0.204) 0.204 1.387 ( 0.000 0.000 2.188) 2.188 1.417 ( 0.000 0.000 2.428) 2.428 1.435 ( 0.000 0.000 -0.295) 0.295 1.508 ( 0.000 0.000 3.060) 3.060 1.531 ( 0.000 0.000 -1.771) 1.771 1.567 ( 0.000 0.000 -0.220) 0.220 1.608 ( 0.000 0.000 8.583) 8.583 1.690 ( 0.000 0.000 4.991) 4.991 1.751 ( 0.000 0.000 2.154) 2.154 1.818 ( 0.000 0.000 2.374) 2.374 1.893 ( 0.000 0.000 -4.160) 4.160 1.933 ( 0.000 0.000 -1.262) 1.262 2.046 ( 0.000 0.000 -4.639) 4.639 2.237 ( 0.000 0.000 -1.173) 1.173 2.363 ( 0.000 0.000 -4.200) 4.200 2.382 ( 0.000 0.000 8.942) 8.942 2.385 ( 0.000 0.000 0.761) 0.761 2.452 ( 0.000 0.000 3.561) 3.561 2.457 ( 0.000 0.000 7.547) 7.547 2.560 ( 0.000 0.000 1.014) 1.014 2.564 ( 0.000 0.000 -4.451) 4.451 2.771 ( 0.000 0.000 -6.560) 6.560 2.779 ( 0.000 0.000 -3.276) 3.276 2.785 ( 0.000 0.000 -2.868) 2.868 2.999 ( 0.000 0.000 1.518) 1.518 3.088 ( 0.000 0.000 -4.971) 4.971 3.115 ( 0.000 0.000 1.194) 1.194 3.144 ( 0.000 0.000 -1.448) 1.448 3.257 ( 0.000 0.000 -1.312) 1.312 3.326 ( 0.000 0.000 -4.453) 4.453 3.381 ( 0.000 0.000 -3.310) 3.310 3.385 ( 0.000 0.000 -1.097) 1.097 3.452 ( 0.000 0.000 -2.270) 2.270 3.507 ( 0.000 0.000 0.611) 0.611 3.519 ( 0.000 0.000 0.476) 0.476 3.584 ( 0.000 0.000 -1.669) 1.669 3.588 ( 0.000 0.000 -4.102) 4.102 3.632 ( 0.000 0.000 -3.010) 3.010 3.660 ( 0.000 0.000 -2.364) 2.364 3.671 ( 0.000 0.000 -3.946) 3.946 3.687 ( 0.000 0.000 -1.322) 1.322 3.942 ( 0.000 0.000 1.347) 1.347 3.962 ( 0.000 0.000 2.126) 2.126 3.984 ( 0.000 0.000 0.178) 0.178 4.060 ( 0.000 0.000 0.058) 0.058 4.094 ( 0.000 0.000 0.874) 0.874 4.130 ( 0.000 0.000 2.173) 2.173 4.137 ( 0.000 0.000 0.108) 0.108 4.176 ( 0.000 0.000 -1.509) 1.509 4.199 ( 0.000 0.000 1.020) 1.020 4.203 ( 0.000 0.000 -1.155) 1.155 4.204 ( 0.000 0.000 0.432) 0.432 4.220 ( 0.000 0.000 -0.150) 0.150 4.293 ( 0.000 0.000 -0.550) 0.550 4.339 ( 0.000 0.000 -1.222) 1.222 4.352 ( 0.000 0.000 -1.754) 1.754 4.354 ( 0.000 0.000 -1.238) 1.238 4.711 ( 0.000 0.000 4.408) 4.408 4.836 ( 0.000 0.000 2.910) 2.910 4.856 ( 0.000 0.000 2.180) 2.180 4.944 ( 0.000 0.000 -1.222) 1.222 5.119 ( 0.000 0.000 1.195) 1.195 5.161 ( 0.000 0.000 0.757) 0.757 5.204 ( 0.000 0.000 -0.460) 0.460 5.233 ( 0.000 0.000 -0.864) 0.864 5.471 ( 0.000 0.000 0.435) 0.435 5.499 ( 0.000 0.000 0.670) 0.670 5.501 ( 0.000 0.000 0.486) 0.486 5.511 ( 0.000 0.000 -0.509) 0.509 5.645 ( 0.000 0.000 2.233) 2.233 5.665 ( 0.000 0.000 1.681) 1.681 5.691 ( 0.000 0.000 0.897) 0.897 5.698 ( 0.000 0.000 0.980) 0.980 6.110 ( 0.000 0.000 1.083) 1.083 6.177 ( 0.000 0.000 -0.954) 0.954 6.194 ( 0.000 0.000 -1.539) 1.539 6.269 ( 0.000 0.000 -2.778) 2.778 6.363 ( 0.000 0.000 1.033) 1.033 6.367 ( 0.000 0.000 2.802) 2.802 6.396 ( 0.000 0.000 1.252) 1.252 6.410 ( 0.000 0.000 3.145) 3.145 6.991 ( 0.000 0.000 0.813) 0.813 7.020 ( 0.000 0.000 0.388) 0.388 7.051 ( 0.000 0.000 -0.352) 0.352 7.090 ( 0.000 0.000 -1.806) 1.806 7.320 ( 0.000 0.000 1.242) 1.242 7.340 ( 0.000 0.000 0.594) 0.594 7.393 ( 0.000 0.000 -0.514) 0.514 7.414 ( 0.000 0.000 -0.791) 0.791 7.633 ( 0.000 0.000 -0.380) 0.380 7.645 ( 0.000 0.000 -0.276) 0.276 7.655 ( 0.000 0.000 -0.381) 0.381 7.672 ( 0.000 0.000 -0.752) 0.752 8.373 ( 0.000 0.000 0.826) 0.826 8.392 ( 0.000 0.000 0.656) 0.656 8.417 ( 0.000 0.000 0.221) 0.221 8.442 ( 0.000 0.000 -0.563) 0.563 9.261 ( 0.000 0.000 1.106) 1.106 9.271 ( 0.000 0.000 0.634) 0.634 9.281 ( 0.000 0.000 0.413) 0.413 9.294 ( 0.000 0.000 0.014) 0.014 9.350 ( 0.000 0.000 2.333) 2.333 9.354 ( 0.000 0.000 3.070) 3.070 9.369 ( 0.000 0.000 1.867) 1.867 9.535 ( 0.000 0.000 -1.690) 1.690 10.068 ( 0.000 0.000 1.771) 1.771 10.109 ( 0.000 0.000 -0.566) 0.566 10.124 ( 0.000 0.000 -1.085) 1.085 10.158 ( 0.000 0.000 -0.600) 0.600 10.204 ( 0.000 0.000 -0.626) 0.626 10.261 ( 0.000 0.000 0.649) 0.649 10.266 ( 0.000 0.000 -0.948) 0.948 10.271 ( 0.000 0.000 0.263) 0.263 10.882 ( 0.000 0.000 1.481) 1.481 10.909 ( 0.000 0.000 0.141) 0.141 10.926 ( 0.000 0.000 3.051) 3.051 11.141 ( 0.000 0.000 2.496) 2.496 11.213 ( 0.000 0.000 -3.065) 3.065 11.442 ( 0.000 0.000 -4.047) 4.047 11.551 ( 0.000 0.000 -4.102) 4.102 11.603 ( 0.000 0.000 -4.892) 4.892 14.677 ( 0.000 0.000 1.183) 1.183 14.697 ( 0.000 0.000 0.562) 0.562 14.704 ( 0.000 0.000 1.072) 1.072 14.733 ( 0.000 0.000 0.154) 0.154 14.738 ( 0.000 0.000 -0.344) 0.344 14.745 ( 0.000 0.000 -0.532) 0.532 14.751 ( 0.000 0.000 -0.222) 0.222 14.752 ( 0.000 0.000 -0.200) 0.200 ======================= Grid point 28 (12/30) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.321 ( 8.491 0.000 2.628) 8.888 0.340 ( 10.830 0.000 3.587) 11.409 0.409 ( 4.789 0.000 -2.040) 5.205 0.529 ( 2.975 0.000 1.351) 3.267 0.543 ( 2.260 0.000 -5.258) 5.723 0.610 ( 2.286 0.000 -1.073) 2.525 0.621 ( -0.876 0.000 0.376) 0.954 0.664 ( 0.467 0.000 3.232) 3.265 0.695 ( 0.308 0.000 1.525) 1.556 0.722 ( -2.576 0.000 -1.347) 2.907 0.723 ( -0.033 0.000 2.003) 2.003 0.770 ( 5.212 0.000 3.468) 6.260 0.772 ( 0.832 0.000 -2.336) 2.480 0.790 ( 1.583 0.000 0.702) 1.732 0.799 ( 9.438 0.000 5.348) 10.847 0.886 ( 0.711 0.000 0.147) 0.726 0.913 ( 1.249 0.000 1.196) 1.729 0.936 ( -0.257 0.000 -1.042) 1.074 0.955 ( 2.349 0.000 2.611) 3.512 0.969 ( -1.170 0.000 -2.433) 2.700 0.976 ( 5.183 0.000 -0.207) 5.187 1.008 ( 2.304 0.000 -0.747) 2.422 1.038 ( -1.818 0.000 0.272) 1.838 1.080 ( 0.331 0.000 0.662) 0.741 1.100 ( 0.550 0.000 0.752) 0.931 1.113 ( 0.043 0.000 -0.979) 0.980 1.154 ( 0.351 0.000 -0.374) 0.513 1.157 ( 2.081 0.000 0.156) 2.087 1.158 ( 0.118 0.000 -0.860) 0.868 1.174 ( -1.049 0.000 -1.138) 1.548 1.191 ( 2.089 0.000 -1.435) 2.535 1.195 ( 3.017 0.000 -0.211) 3.025 1.265 ( 0.119 0.000 0.206) 0.238 1.272 ( -1.740 0.000 1.357) 2.206 1.294 ( 3.940 0.000 0.281) 3.950 1.321 ( 0.930 0.000 2.013) 2.217 1.357 ( -1.977 0.000 1.509) 2.487 1.362 ( -1.416 0.000 1.260) 1.895 1.372 ( 2.351 0.000 1.834) 2.982 1.407 ( 1.056 0.000 -0.340) 1.109 1.440 ( 2.026 0.000 3.161) 3.754 1.454 ( 1.253 0.000 1.085) 1.658 1.481 ( -0.775 0.000 0.420) 0.881 1.542 ( -2.007 0.000 3.633) 4.151 1.579 ( 2.461 0.000 1.476) 2.870 1.611 ( 0.770 0.000 3.948) 4.022 1.676 ( -1.085 0.000 3.833) 3.984 1.766 ( -1.224 0.000 0.857) 1.495 1.882 ( 3.091 0.000 -1.446) 3.413 1.974 ( 12.497 0.000 -1.748) 12.618 2.093 ( 14.720 0.000 -2.635) 14.954 2.171 ( 7.459 0.000 -3.094) 8.075 2.329 ( 5.858 0.000 0.053) 5.859 2.355 ( 0.652 0.000 -1.033) 1.222 2.381 ( -0.778 0.000 5.854) 5.906 2.438 ( 2.083 0.000 1.279) 2.444 2.475 ( 4.182 0.000 1.889) 4.588 2.493 ( 7.103 0.000 3.817) 8.064 2.590 ( 3.418 0.000 -1.075) 3.583 2.649 ( 6.729 0.000 0.598) 6.756 2.657 ( -13.428 0.000 8.513) 15.899 2.767 ( 0.350 0.000 -4.006) 4.021 2.768 ( 4.689 0.000 -4.582) 6.556 2.805 ( 3.435 0.000 -1.973) 3.962 3.041 ( 1.678 0.000 4.624) 4.919 3.069 ( -0.603 0.000 1.675) 1.780 3.180 ( -1.920 0.000 -1.929) 2.721 3.263 ( -2.296 0.000 -3.719) 4.371 3.264 ( 3.345 0.000 -0.356) 3.364 3.273 ( -3.452 0.000 -2.795) 4.442 3.373 ( -2.291 0.000 -3.167) 3.909 3.431 ( -1.987 0.000 -3.021) 3.616 3.500 ( 0.110 0.000 0.850) 0.857 3.534 ( 0.009 0.000 3.414) 3.414 3.598 ( -0.538 0.000 -0.768) 0.937 3.619 ( 0.137 0.000 0.312) 0.340 3.659 ( 0.412 0.000 -3.466) 3.490 3.674 ( 3.195 0.000 -2.654) 4.154 3.682 ( 3.954 0.000 -2.253) 4.551 3.715 ( 4.045 0.000 -2.155) 4.583 3.833 ( -6.918 0.000 1.500) 7.079 3.857 ( -7.179 0.000 1.550) 7.344 3.903 ( -6.891 0.000 0.068) 6.891 3.945 ( -8.043 0.000 -0.032) 8.043 4.141 ( 2.384 0.000 0.266) 2.399 4.163 ( -0.710 0.000 -0.990) 1.219 4.180 ( 3.243 0.000 0.945) 3.378 4.184 ( -0.043 0.000 0.926) 0.927 4.200 ( 1.870 0.000 -0.749) 2.015 4.212 ( -1.167 0.000 -2.040) 2.350 4.259 ( 3.581 0.000 0.137) 3.584 4.286 ( 2.485 0.000 -0.429) 2.522 4.300 ( 0.772 0.000 -0.056) 0.774 4.310 ( -0.483 0.000 -0.123) 0.499 4.364 ( 0.988 0.000 -1.592) 1.874 4.387 ( 1.909 0.000 -2.462) 3.115 4.696 ( -1.534 0.000 4.078) 4.357 4.801 ( -3.032 0.000 2.534) 3.952 4.837 ( -1.572 0.000 1.430) 2.125 4.922 ( -2.244 0.000 -1.264) 2.576 5.180 ( 5.506 0.000 0.322) 5.516 5.232 ( 5.321 0.000 -0.939) 5.403 5.300 ( 6.386 0.000 -2.129) 6.731 5.358 ( 2.489 0.000 -4.779) 5.388 5.419 ( -4.895 0.000 0.901) 4.977 5.461 ( -3.246 0.000 0.648) 3.310 5.470 ( -3.677 0.000 0.562) 3.720 5.481 ( -2.978 0.000 -0.456) 3.013 5.612 ( -3.571 0.000 1.896) 4.043 5.632 ( -3.239 0.000 1.477) 3.560 5.660 ( -3.630 0.000 0.923) 3.745 5.662 ( -3.492 0.000 0.651) 3.552 6.192 ( 5.647 0.000 0.434) 5.663 6.238 ( 4.823 0.000 -0.805) 4.890 6.318 ( 1.174 0.000 -2.340) 2.618 6.332 ( 0.123 0.000 -1.595) 1.600 6.336 ( -1.961 0.000 1.707) 2.599 6.358 ( -0.973 0.000 1.895) 2.130 6.423 ( 3.588 0.000 -1.029) 3.733 6.478 ( 3.097 0.000 -4.265) 5.270 7.029 ( 4.333 0.000 0.690) 4.388 7.071 ( 4.852 0.000 0.004) 4.852 7.121 ( 6.609 0.000 -1.398) 6.756 7.146 ( 5.066 0.000 -2.107) 5.486 7.388 ( 6.428 0.000 1.175) 6.535 7.400 ( 5.750 0.000 0.708) 5.793 7.459 ( 6.218 0.000 -0.527) 6.240 7.472 ( 5.530 0.000 -0.644) 5.568 7.874 ( 18.892 0.000 1.043) 18.921 7.949 ( 25.547 0.000 -1.163) 25.573 7.952 ( 26.936 0.000 -1.192) 26.963 8.324 ( 15.994 0.000 -10.173) 18.955 8.403 ( 3.457 0.000 -0.978) 3.593 8.421 ( 0.730 0.000 0.392) 0.829 8.462 ( 1.907 0.000 -0.609) 2.002 8.468 ( 17.840 0.000 -13.215) 22.201 9.284 ( 0.186 0.000 0.122) 0.223 9.285 ( 1.408 0.000 -0.249) 1.430 9.305 ( 2.745 0.000 0.220) 2.754 9.305 ( 1.702 0.000 0.052) 1.703 9.322 ( -2.168 0.000 1.818) 2.829 9.335 ( -2.528 0.000 1.424) 2.901 9.342 ( -0.031 0.000 2.201) 2.201 9.556 ( 5.683 0.000 -10.699) 12.115 10.117 ( 0.708 0.000 -0.028) 0.709 10.138 ( 0.706 0.000 -0.996) 1.221 10.152 ( 5.487 0.000 0.283) 5.494 10.171 ( 1.493 0.000 -0.068) 1.494 10.186 ( -0.851 0.000 0.828) 1.187 10.249 ( -0.635 0.000 0.326) 0.714 10.277 ( 0.154 0.000 0.195) 0.249 10.321 ( 3.881 0.000 -1.499) 4.160 10.852 ( -3.002 0.000 1.183) 3.227 10.881 ( -4.199 0.000 2.517) 4.895 10.899 ( -1.267 0.000 -0.389) 1.326 11.039 ( -10.119 0.000 2.354) 10.389 11.054 ( -10.536 0.000 3.416) 11.076 11.319 ( -12.133 0.000 -3.731) 12.694 11.385 ( -15.938 0.000 -3.047) 16.226 11.433 ( -16.050 0.000 -3.630) 16.455 14.674 ( -0.279 0.000 0.999) 1.037 14.696 ( -0.103 0.000 0.540) 0.550 14.700 ( -1.158 0.000 1.282) 1.728 14.707 ( -1.017 0.000 1.319) 1.666 14.726 ( -0.680 0.000 0.081) 0.684 14.734 ( -0.583 0.000 -0.435) 0.727 14.744 ( -0.663 0.000 -0.200) 0.692 14.745 ( -0.361 0.000 -0.404) 0.542 ======================= Grid point 29 (13/30) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 3.565 0.000 -2.481) 4.343 0.521 ( 4.614 0.000 -1.760) 4.939 0.523 ( 7.563 0.000 2.069) 7.841 0.580 ( 2.042 0.000 -1.650) 2.625 0.609 ( 5.763 0.000 2.226) 6.178 0.630 ( 0.732 0.000 0.570) 0.928 0.674 ( 7.154 0.000 0.298) 7.160 0.687 ( 2.345 0.000 -0.144) 2.349 0.707 ( 1.000 0.000 2.221) 2.436 0.747 ( 4.698 0.000 -0.354) 4.712 0.748 ( 1.066 0.000 1.569) 1.897 0.797 ( 1.589 0.000 -1.237) 2.014 0.814 ( 3.811 0.000 1.065) 3.957 0.830 ( 2.441 0.000 0.176) 2.447 0.897 ( -1.229 0.000 -0.512) 1.331 0.907 ( 1.076 0.000 0.196) 1.094 0.930 ( -0.605 0.000 0.178) 0.631 0.952 ( 0.179 0.000 -0.092) 0.201 0.956 ( 0.702 0.000 0.252) 0.746 1.010 ( 4.426 0.000 5.504) 7.063 1.021 ( 2.639 0.000 -0.530) 2.692 1.059 ( 2.728 0.000 0.388) 2.755 1.070 ( 1.446 0.000 -0.522) 1.538 1.104 ( -1.363 0.000 -2.103) 2.506 1.114 ( 0.934 0.000 0.336) 0.993 1.121 ( 3.406 0.000 -0.718) 3.481 1.137 ( -0.815 0.000 -0.128) 0.825 1.150 ( 0.069 0.000 -1.054) 1.057 1.174 ( 1.730 0.000 -1.833) 2.521 1.192 ( 0.149 0.000 -0.082) 0.170 1.226 ( -0.175 0.000 -1.316) 1.327 1.247 ( 2.442 0.000 -1.080) 2.670 1.260 ( -0.917 0.000 -0.664) 1.132 1.264 ( 1.373 0.000 1.200) 1.823 1.305 ( -1.783 0.000 1.025) 2.057 1.320 ( -1.316 0.000 1.791) 2.223 1.335 ( -0.659 0.000 1.953) 2.061 1.370 ( 2.474 0.000 -0.510) 2.525 1.410 ( -0.636 0.000 -0.307) 0.706 1.424 ( 1.839 0.000 -0.147) 1.845 1.480 ( 1.641 0.000 3.343) 3.724 1.481 ( 1.135 0.000 2.093) 2.381 1.497 ( 2.477 0.000 3.352) 4.168 1.522 ( 0.362 0.000 4.455) 4.470 1.613 ( 0.909 0.000 2.931) 3.069 1.631 ( 0.882 0.000 2.342) 2.503 1.658 ( -0.701 0.000 1.872) 1.999 1.711 ( -3.313 0.000 0.831) 3.415 1.999 ( 7.323 0.000 2.072) 7.610 2.213 ( 10.065 0.000 -1.440) 10.168 2.257 ( 2.451 0.000 -0.685) 2.545 2.341 ( 5.916 0.000 -2.166) 6.300 2.356 ( -0.145 0.000 2.897) 2.900 2.406 ( 3.081 0.000 2.700) 4.097 2.421 ( 5.993 0.000 -0.992) 6.074 2.463 ( 2.815 0.000 1.012) 2.992 2.561 ( 0.759 0.000 2.468) 2.583 2.600 ( 6.006 0.000 0.195) 6.009 2.634 ( 2.137 0.000 -0.978) 2.350 2.688 ( 6.729 0.000 -3.841) 7.749 2.812 ( 7.546 0.000 3.379) 8.268 2.845 ( 5.456 0.000 0.802) 5.515 2.961 ( 9.356 0.000 -2.608) 9.713 2.986 ( 2.989 0.000 -3.494) 4.598 3.113 ( 5.906 0.000 3.530) 6.880 3.115 ( 5.762 0.000 2.067) 6.122 3.206 ( 13.344 0.000 -1.687) 13.450 3.230 ( 1.789 0.000 -2.087) 2.749 3.286 ( 3.505 0.000 -2.910) 4.555 3.340 ( 1.477 0.000 -3.978) 4.244 3.342 ( 3.413 0.000 -3.831) 5.131 3.428 ( 3.418 0.000 -3.973) 5.241 3.479 ( -1.952 0.000 1.910) 2.731 3.530 ( -0.213 0.000 2.358) 2.367 3.543 ( -4.217 0.000 1.120) 4.363 3.574 ( -6.073 0.000 1.031) 6.160 3.685 ( -3.336 0.000 0.249) 3.345 3.708 ( 5.645 0.000 -0.254) 5.650 3.723 ( -2.398 0.000 -0.760) 2.516 3.752 ( -5.420 0.000 -0.664) 5.461 3.775 ( 5.345 0.000 0.032) 5.345 3.783 ( -7.000 0.000 0.378) 7.011 3.825 ( 8.127 0.000 -0.015) 8.127 3.876 ( 7.483 0.000 -1.774) 7.691 4.138 ( -1.568 0.000 -1.660) 2.284 4.143 ( -1.169 0.000 -0.312) 1.210 4.170 ( -1.636 0.000 -2.078) 2.645 4.176 ( -0.323 0.000 -1.047) 1.095 4.240 ( 0.773 0.000 1.689) 1.857 4.250 ( 0.983 0.000 1.516) 1.807 4.292 ( 3.131 0.000 0.113) 3.133 4.301 ( 1.790 0.000 -0.123) 1.794 4.327 ( 1.739 0.000 0.035) 1.740 4.338 ( -0.210 0.000 -0.412) 0.462 4.404 ( 3.430 0.000 -1.988) 3.964 4.427 ( 2.627 0.000 -2.476) 3.610 4.656 ( -2.318 0.000 3.171) 3.928 4.731 ( -3.865 0.000 2.043) 4.372 4.794 ( -3.022 0.000 0.466) 3.058 4.858 ( -4.311 0.000 -1.265) 4.493 5.264 ( -9.439 0.000 0.752) 9.469 5.292 ( 0.354 0.000 -0.203) 0.408 5.308 ( -3.854 0.000 -0.243) 3.861 5.319 ( -2.072 0.000 -0.548) 2.144 5.328 ( -6.966 0.000 0.717) 7.003 5.362 ( -9.206 0.000 -0.980) 9.258 5.408 ( 3.026 0.000 -2.136) 3.704 5.418 ( -0.985 0.000 -2.213) 2.422 5.517 ( -4.688 0.000 1.546) 4.937 5.554 ( -4.239 0.000 0.881) 4.329 5.555 ( -5.797 0.000 0.922) 5.870 5.580 ( -4.043 0.000 -0.041) 4.043 6.267 ( 1.842 0.000 0.500) 1.909 6.296 ( -0.802 0.000 1.320) 1.544 6.318 ( 1.530 0.000 0.322) 1.564 6.318 ( -0.435 0.000 0.206) 0.481 6.328 ( 1.135 0.000 -0.529) 1.252 6.349 ( 0.646 0.000 0.780) 1.013 6.467 ( -0.949 0.000 -2.575) 2.744 6.491 ( 0.405 0.000 -2.921) 2.949 7.162 ( 8.859 0.000 0.388) 8.868 7.198 ( 7.844 0.000 -0.047) 7.844 7.265 ( 6.718 0.000 -1.948) 6.995 7.277 ( 8.276 0.000 -2.125) 8.544 7.532 ( 6.750 0.000 1.049) 6.831 7.533 ( 6.492 0.000 0.832) 6.545 7.593 ( 5.379 0.000 -0.291) 5.386 7.595 ( 6.084 0.000 -0.463) 6.102 8.292 ( 19.608 0.000 2.461) 19.762 8.389 ( 8.814 0.000 -0.637) 8.837 8.419 ( 15.614 0.000 -0.975) 15.644 8.466 ( 5.926 0.000 0.802) 5.980 8.469 ( 9.266 0.000 0.804) 9.300 8.480 ( 7.809 0.000 0.302) 7.815 8.517 ( 3.726 0.000 -0.357) 3.743 8.701 ( 2.943 0.000 -6.386) 7.032 9.291 ( 1.345 0.000 0.637) 1.489 9.299 ( 1.091 0.000 1.060) 1.521 9.308 ( 3.243 0.000 0.060) 3.244 9.308 ( 1.982 0.000 0.906) 2.180 9.370 ( 6.648 0.000 1.071) 6.733 9.444 ( 10.846 0.000 -0.522) 10.858 9.447 ( 11.774 0.000 -1.196) 11.835 9.738 ( 9.562 0.000 -13.129) 16.242 10.131 ( 0.502 0.000 1.125) 1.232 10.141 ( -0.268 0.000 -0.297) 0.400 10.172 ( -0.503 0.000 0.244) 0.559 10.195 ( -0.270 0.000 0.951) 0.989 10.219 ( 1.320 0.000 1.696) 2.149 10.242 ( 0.483 0.000 -0.123) 0.499 10.257 ( -2.226 0.000 1.041) 2.458 10.398 ( 3.859 0.000 -3.625) 5.295 10.755 ( -14.228 0.000 1.588) 14.316 10.765 ( -5.981 0.000 0.658) 6.017 10.771 ( -10.211 0.000 2.107) 10.426 10.856 ( -4.099 0.000 -1.694) 4.436 10.900 ( -5.528 0.000 1.027) 5.622 10.977 ( -23.998 0.000 -1.235) 24.029 10.990 ( -20.366 0.000 -2.938) 20.577 11.039 ( -21.907 0.000 -1.806) 21.981 14.668 ( -0.193 0.000 0.680) 0.706 14.679 ( -0.485 0.000 0.958) 1.074 14.694 ( -0.097 0.000 0.449) 0.459 14.705 ( 0.087 0.000 0.367) 0.378 14.708 ( -1.088 0.000 0.028) 1.088 14.719 ( -0.833 0.000 -0.305) 0.887 14.728 ( -0.916 0.000 -0.113) 0.923 14.736 ( -0.523 0.000 -0.397) 0.657 ======================= Grid point 30 (14/30) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 3.541 0.000 -1.750) 3.950 0.571 ( 2.459 0.000 -1.822) 3.061 0.623 ( 0.683 0.000 -0.354) 0.770 0.637 ( 2.191 0.000 -0.154) 2.197 0.671 ( 3.489 0.000 -0.055) 3.489 0.704 ( 3.785 0.000 3.122) 4.906 0.716 ( 0.884 0.000 0.698) 1.126 0.720 ( 0.464 0.000 -0.468) 0.659 0.762 ( 0.638 0.000 2.792) 2.864 0.795 ( 2.727 0.000 1.054) 2.923 0.817 ( 1.044 0.000 -2.211) 2.446 0.844 ( 0.222 0.000 -1.482) 1.498 0.876 ( 3.080 0.000 -0.735) 3.166 0.891 ( 2.078 0.000 -0.493) 2.136 0.908 ( 2.777 0.000 0.117) 2.779 0.916 ( 0.428 0.000 -1.338) 1.405 0.951 ( 3.276 0.000 0.247) 3.285 0.974 ( 1.841 0.000 1.719) 2.519 1.014 ( 5.179 0.000 0.083) 5.179 1.050 ( 2.086 0.000 0.830) 2.245 1.075 ( -0.574 0.000 -1.942) 2.025 1.092 ( 1.933 0.000 0.429) 1.980 1.108 ( 1.272 0.000 0.535) 1.380 1.112 ( 1.213 0.000 0.036) 1.213 1.126 ( 3.333 0.000 1.904) 3.838 1.129 ( 0.561 0.000 0.494) 0.747 1.163 ( 1.251 0.000 -2.642) 2.923 1.166 ( 1.800 0.000 -0.779) 1.961 1.192 ( 0.040 0.000 0.972) 0.973 1.204 ( -1.351 0.000 -2.068) 2.470 1.216 ( -2.197 0.000 -1.293) 2.550 1.231 ( 1.073 0.000 -0.653) 1.256 1.245 ( -2.642 0.000 0.799) 2.760 1.279 ( -0.748 0.000 1.284) 1.486 1.302 ( 0.018 0.000 1.524) 1.524 1.307 ( -2.274 0.000 2.613) 3.464 1.324 ( 3.436 0.000 -1.747) 3.854 1.377 ( -0.996 0.000 -1.328) 1.660 1.402 ( -0.349 0.000 -0.796) 0.869 1.444 ( -0.366 0.000 -1.454) 1.499 1.509 ( 2.220 0.000 4.356) 4.889 1.523 ( 2.522 0.000 4.002) 4.731 1.544 ( 2.290 0.000 3.623) 4.286 1.554 ( 2.531 0.000 4.000) 4.733 1.612 ( -0.984 0.000 3.234) 3.381 1.634 ( -1.080 0.000 1.751) 2.058 1.642 ( -1.218 0.000 0.944) 1.541 1.645 ( -2.982 0.000 2.649) 3.988 2.150 ( 7.628 0.000 3.278) 8.302 2.296 ( 1.286 0.000 0.304) 1.321 2.361 ( 5.390 0.000 -0.435) 5.408 2.389 ( 2.966 0.000 1.773) 3.456 2.416 ( 2.715 0.000 0.397) 2.743 2.460 ( 1.891 0.000 2.647) 3.253 2.476 ( 2.338 0.000 0.430) 2.378 2.546 ( 1.712 0.000 -1.732) 2.435 2.627 ( 5.477 0.000 0.148) 5.479 2.675 ( 2.446 0.000 -0.689) 2.541 2.700 ( 5.201 0.000 -1.781) 5.497 2.771 ( 2.334 0.000 -2.354) 3.315 2.833 ( -3.298 0.000 1.530) 3.636 2.868 ( -3.281 0.000 0.284) 3.293 2.910 ( -5.668 0.000 -1.086) 5.771 2.956 ( -5.924 0.000 -2.028) 6.261 3.223 ( 2.037 0.000 0.018) 2.037 3.242 ( 5.019 0.000 0.082) 5.020 3.303 ( 3.845 0.000 -1.514) 4.132 3.358 ( 1.585 0.000 -1.385) 2.105 3.399 ( -2.828 0.000 0.586) 2.888 3.418 ( -3.472 0.000 1.249) 3.690 3.434 ( -1.636 0.000 -0.337) 1.671 3.437 ( 0.332 0.000 -1.134) 1.181 3.468 ( 6.691 0.000 -0.150) 6.692 3.514 ( 3.692 0.000 -2.519) 4.470 3.549 ( 8.215 0.000 -1.239) 8.308 3.578 ( 3.218 0.000 -2.500) 4.075 3.644 ( -3.410 0.000 -0.118) 3.412 3.650 ( -3.431 0.000 -1.303) 3.670 3.650 ( -0.883 0.000 -0.491) 1.010 3.693 ( -1.314 0.000 -1.895) 2.306 4.000 ( 22.150 0.000 1.112) 22.177 4.047 ( 11.020 0.000 0.850) 11.053 4.055 ( 18.552 0.000 0.265) 18.553 4.057 ( 10.496 0.000 1.104) 10.553 4.122 ( 0.864 0.000 -1.105) 1.402 4.153 ( 3.135 0.000 -2.127) 3.788 4.171 ( 4.645 0.000 -1.615) 4.917 4.186 ( 3.623 0.000 -0.749) 3.700 4.221 ( -1.631 0.000 1.819) 2.443 4.243 ( 0.707 0.000 0.983) 1.211 4.262 ( -4.496 0.000 -0.009) 4.496 4.286 ( -2.505 0.000 0.668) 2.592 4.415 ( 7.486 0.000 -0.401) 7.497 4.443 ( 7.936 0.000 -0.347) 7.944 4.500 ( 6.306 0.000 -1.830) 6.566 4.513 ( 6.475 0.000 -2.008) 6.779 4.601 ( -3.610 0.000 2.140) 4.197 4.650 ( -4.745 0.000 1.155) 4.884 4.706 ( -6.223 0.000 -0.049) 6.223 4.749 ( -6.779 0.000 -0.690) 6.814 4.971 ( -19.014 0.000 1.260) 19.056 5.027 ( -19.059 0.000 0.736) 19.073 5.036 ( -17.152 0.000 0.427) 17.157 5.076 ( -18.467 0.000 -0.727) 18.482 5.356 ( 1.514 0.000 -0.357) 1.556 5.382 ( 3.064 0.000 -0.519) 3.108 5.410 ( -0.706 0.000 -0.678) 0.979 5.453 ( 0.878 0.000 -1.811) 2.013 5.459 ( -1.462 0.000 0.838) 1.685 5.475 ( -2.256 0.000 0.355) 2.283 5.485 ( -1.971 0.000 0.255) 1.987 5.520 ( -2.071 0.000 -0.399) 2.109 6.277 ( -0.136 0.000 1.342) 1.349 6.285 ( -0.253 0.000 0.962) 0.995 6.326 ( 1.230 0.000 0.106) 1.234 6.340 ( 1.181 0.000 0.965) 1.525 6.368 ( 0.521 0.000 -0.157) 0.544 6.372 ( 3.053 0.000 -0.521) 3.097 6.420 ( -2.968 0.000 -1.384) 3.275 6.484 ( -1.552 0.000 -2.246) 2.730 7.358 ( 10.387 0.000 -0.085) 10.387 7.368 ( 9.107 0.000 -0.034) 9.107 7.404 ( 7.253 0.000 -1.199) 7.351 7.428 ( 6.974 0.000 -1.573) 7.149 7.605 ( 0.042 0.000 0.575) 0.577 7.605 ( 0.233 0.000 0.588) 0.633 7.636 ( -1.519 0.000 -0.049) 1.520 7.648 ( -1.287 0.000 -0.318) 1.326 8.512 ( 5.717 0.000 0.245) 5.722 8.534 ( 5.270 0.000 0.562) 5.300 8.550 ( 5.181 0.000 0.463) 5.201 8.556 ( 3.296 0.000 0.079) 3.296 8.586 ( 3.476 0.000 0.359) 3.494 8.624 ( 2.253 0.000 1.509) 2.712 8.636 ( 3.654 0.000 0.666) 3.714 8.696 ( -2.094 0.000 -1.401) 2.519 9.405 ( 10.484 0.000 1.012) 10.533 9.410 ( 11.679 0.000 0.930) 11.715 9.459 ( 13.569 0.000 -0.277) 13.571 9.461 ( 12.471 0.000 -0.330) 12.475 9.592 ( 13.689 0.000 1.578) 13.779 9.701 ( 10.589 0.000 -0.347) 10.595 9.702 ( 11.776 0.000 -0.355) 11.781 9.872 ( 2.918 0.000 -5.219) 5.980 10.114 ( -3.776 0.000 0.479) 3.806 10.116 ( -1.863 0.000 1.140) 2.184 10.146 ( -4.445 0.000 1.211) 4.607 10.162 ( -0.711 0.000 -0.932) 1.172 10.195 ( -4.315 0.000 1.023) 4.435 10.240 ( -3.201 0.000 0.660) 3.269 10.267 ( 5.289 0.000 0.976) 5.379 10.426 ( -8.529 0.000 -3.037) 9.054 10.438 ( -12.015 0.000 0.642) 12.032 10.479 ( -23.203 0.000 -0.736) 23.215 10.592 ( -10.335 0.000 2.069) 10.540 10.599 ( -8.595 0.000 -3.070) 9.127 10.620 ( -12.889 0.000 -3.123) 13.262 10.648 ( -8.706 0.000 0.587) 8.726 10.771 ( -7.472 0.000 -1.364) 7.595 10.799 ( -5.529 0.000 -1.821) 5.822 14.667 ( 0.085 0.000 0.427) 0.435 14.677 ( 0.200 0.000 0.338) 0.393 14.687 ( -0.921 0.000 0.075) 0.924 14.694 ( 0.082 0.000 0.345) 0.355 14.700 ( -0.784 0.000 -0.298) 0.839 14.711 ( -0.717 0.000 0.035) 0.718 14.711 ( 0.149 0.000 0.103) 0.181 14.726 ( -0.488 0.000 -0.333) 0.591 ======================= Grid point 31 (15/30) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( -2.852 0.000 -1.468) 3.208 0.597 ( 2.852 0.000 -1.468) 3.208 0.624 ( -2.483 0.000 0.157) 2.488 0.624 ( 2.483 0.000 0.157) 2.488 0.712 ( -1.050 0.000 0.429) 1.135 0.712 ( 1.051 0.000 0.429) 1.135 0.759 ( -1.427 0.000 2.711) 3.064 0.759 ( 1.427 0.000 2.711) 3.064 0.775 ( -4.019 0.000 -1.107) 4.169 0.775 ( 4.019 0.000 -1.107) 4.169 0.829 ( -0.476 0.000 -0.785) 0.918 0.829 ( 0.476 0.000 -0.785) 0.918 0.913 ( -0.729 0.000 -1.258) 1.454 0.913 ( 0.729 0.000 -1.258) 1.454 0.926 ( -1.198 0.000 -1.402) 1.845 0.926 ( 1.198 0.000 -1.402) 1.845 1.001 ( -0.599 0.000 1.742) 1.842 1.001 ( 0.599 0.000 1.742) 1.842 1.083 ( -0.529 0.000 -0.088) 0.536 1.083 ( 0.529 0.000 -0.088) 0.536 1.092 ( -1.854 0.000 -0.033) 1.854 1.092 ( 1.854 0.000 -0.033) 1.854 1.115 ( -0.464 0.000 -1.045) 1.144 1.115 ( 0.464 0.000 -1.045) 1.144 1.157 ( -2.021 0.000 -1.608) 2.583 1.157 ( 2.021 0.000 -1.608) 2.583 1.184 ( -0.561 0.000 -0.054) 0.564 1.184 ( 0.561 0.000 -0.054) 0.564 1.203 ( -0.920 0.000 -0.121) 0.928 1.203 ( 0.920 0.000 -0.121) 0.928 1.208 ( -2.280 0.000 -1.346) 2.647 1.208 ( 2.280 0.000 -1.346) 2.647 1.237 ( -3.470 0.000 3.205) 4.723 1.237 ( 3.470 0.000 3.205) 4.723 1.282 ( -1.744 0.000 2.675) 3.193 1.282 ( 1.744 0.000 2.675) 3.193 1.382 ( -1.383 0.000 -1.441) 1.997 1.382 ( 1.383 0.000 -1.441) 1.997 1.402 ( -3.504 0.000 -1.634) 3.866 1.402 ( 3.504 0.000 -1.634) 3.866 1.559 ( -2.047 0.000 4.552) 4.991 1.559 ( 2.047 0.000 4.552) 4.991 1.576 ( -2.967 0.000 2.893) 4.144 1.576 ( 2.967 0.000 2.893) 4.144 1.607 ( -2.319 0.000 3.174) 3.931 1.607 ( 2.319 0.000 3.174) 3.931 1.608 ( -1.805 0.000 1.442) 2.310 1.608 ( 1.805 0.000 1.442) 2.310 2.273 ( -4.082 0.000 2.744) 4.919 2.273 ( 4.082 0.000 2.744) 4.919 2.430 ( -1.508 0.000 0.263) 1.531 2.430 ( 1.508 0.000 0.263) 1.531 2.453 ( -2.700 0.000 1.100) 2.915 2.453 ( 2.700 0.000 1.100) 2.915 2.531 ( -2.561 0.000 -0.099) 2.563 2.531 ( 2.561 0.000 -0.099) 2.563 2.743 ( -4.486 0.000 0.321) 4.498 2.743 ( 4.486 0.000 0.321) 4.498 2.749 ( -6.122 0.000 -0.774) 6.170 2.749 ( 6.122 0.000 -0.774) 6.171 2.820 ( -3.170 0.000 -0.961) 3.313 2.820 ( 3.170 0.000 -0.961) 3.313 2.828 ( -6.056 0.000 -1.968) 6.368 2.828 ( 6.056 0.000 -1.968) 6.368 3.277 ( -4.176 0.000 0.899) 4.272 3.277 ( 4.176 0.000 0.899) 4.272 3.324 ( -4.093 0.000 -0.196) 4.098 3.324 ( 4.093 0.000 -0.196) 4.098 3.382 ( -2.781 0.000 -0.867) 2.913 3.382 ( 2.781 0.000 -0.867) 2.913 3.406 ( -2.335 0.000 -0.375) 2.364 3.406 ( 2.335 0.000 -0.375) 2.364 3.568 ( -1.835 0.000 -1.979) 2.699 3.568 ( 1.835 0.000 -1.979) 2.699 3.603 ( -3.438 0.000 -1.728) 3.848 3.603 ( 3.438 0.000 -1.728) 3.848 3.626 ( -0.682 0.000 -1.257) 1.430 3.626 ( 0.682 0.000 -1.257) 1.430 3.661 ( -1.861 0.000 -1.637) 2.479 3.661 ( 1.861 0.000 -1.637) 2.479 4.138 ( -1.820 0.000 -0.101) 1.823 4.138 ( 1.820 0.000 -0.101) 1.823 4.163 ( -3.744 0.000 -0.251) 3.753 4.163 ( 3.744 0.000 -0.251) 3.753 4.175 ( -1.824 0.000 0.894) 2.032 4.175 ( 1.824 0.000 0.894) 2.032 4.176 ( -2.002 0.000 0.127) 2.006 4.176 ( 2.002 0.000 0.127) 2.006 4.449 ( -11.612 0.000 0.518) 11.624 4.449 ( 11.612 0.000 0.518) 11.624 4.467 ( -16.716 0.000 0.165) 16.717 4.467 ( 16.716 0.000 0.165) 16.717 4.520 ( -14.545 0.000 -0.565) 14.556 4.520 ( 14.545 0.000 -0.565) 14.556 4.538 ( -18.171 0.000 -0.111) 18.172 4.538 ( 18.171 0.000 -0.111) 18.172 4.592 ( -7.616 0.000 0.430) 7.629 4.592 ( 7.616 0.000 0.430) 7.629 4.628 ( -14.262 0.000 0.624) 14.275 4.628 ( 14.262 0.000 0.624) 14.275 4.704 ( -12.375 0.000 -0.082) 12.375 4.704 ( 12.375 0.000 -0.082) 12.375 4.719 ( -13.320 0.000 -0.793) 13.344 4.719 ( 13.320 0.000 -0.793) 13.344 5.385 ( -1.500 0.000 0.398) 1.552 5.385 ( 1.500 0.000 0.398) 1.552 5.429 ( -1.934 0.000 -0.423) 1.979 5.429 ( 1.934 0.000 -0.423) 1.979 5.452 ( -0.434 0.000 0.029) 0.435 5.452 ( 0.434 0.000 0.029) 0.435 5.491 ( -1.094 0.000 -0.824) 1.369 5.491 ( 1.094 0.000 -0.824) 1.369 6.279 ( -0.304 0.000 1.184) 1.222 6.279 ( 0.304 0.000 1.184) 1.222 6.363 ( -0.926 0.000 0.433) 1.023 6.363 ( 0.926 0.000 0.433) 1.023 6.364 ( -2.545 0.000 -0.474) 2.589 6.364 ( 2.545 0.000 -0.474) 2.589 6.436 ( -3.083 0.000 -1.263) 3.331 6.436 ( 3.083 0.000 -1.263) 3.331 7.524 ( -1.211 0.000 -0.681) 1.389 7.524 ( 1.211 0.000 -0.681) 1.389 7.534 ( -2.280 0.000 -0.910) 2.455 7.534 ( 2.280 0.000 -0.910) 2.455 7.555 ( -1.135 0.000 0.449) 1.221 7.555 ( 1.135 0.000 0.449) 1.221 7.564 ( -1.494 0.000 0.223) 1.511 7.564 ( 1.494 0.000 0.223) 1.511 8.589 ( -0.774 0.000 -0.146) 0.788 8.589 ( 0.774 0.000 -0.146) 0.788 8.590 ( -0.474 0.000 -0.132) 0.492 8.590 ( 0.474 0.000 -0.132) 0.492 8.642 ( -1.953 0.000 0.882) 2.143 8.642 ( 1.953 0.000 0.882) 2.143 8.646 ( -2.085 0.000 0.875) 2.262 8.646 ( 2.085 0.000 0.875) 2.262 9.673 ( -11.335 0.000 0.906) 11.371 9.673 ( 11.335 0.000 0.906) 11.371 9.704 ( -13.194 0.000 0.906) 13.225 9.704 ( 13.194 0.000 0.906) 13.225 9.726 ( -6.907 0.000 0.827) 6.956 9.726 ( 6.907 0.000 0.827) 6.956 9.768 ( -13.444 0.000 -0.803) 13.468 9.768 ( 13.444 0.000 -0.803) 13.468 10.048 ( -1.886 0.000 0.703) 2.013 10.048 ( 1.886 0.000 0.703) 2.013 10.137 ( -7.904 0.000 -0.814) 7.946 10.137 ( 7.904 0.000 -0.814) 7.946 10.137 ( -2.401 0.000 -0.232) 2.412 10.137 ( 2.401 0.000 -0.232) 2.412 10.182 ( -5.257 0.000 -1.473) 5.460 10.182 ( 5.257 0.000 -1.473) 5.460 10.399 ( -7.366 0.000 2.055) 7.647 10.399 ( 7.366 0.000 2.055) 7.647 10.440 ( -10.125 0.000 0.838) 10.159 10.440 ( 10.125 0.000 0.838) 10.159 10.614 ( -7.278 0.000 -2.340) 7.645 10.614 ( 7.278 0.000 -2.340) 7.645 10.677 ( -6.471 0.000 -3.530) 7.371 10.677 ( 6.471 0.000 -3.530) 7.371 14.673 ( -0.496 0.000 0.236) 0.549 14.673 ( 0.496 0.000 0.236) 0.549 14.685 ( -0.622 0.000 -0.029) 0.623 14.685 ( 0.622 0.000 -0.029) 0.623 14.699 ( -0.428 0.000 0.188) 0.468 14.699 ( 0.428 0.000 0.188) 0.468 14.717 ( -0.389 0.000 -0.185) 0.431 14.717 ( 0.389 0.000 -0.185) 0.431 ======================= Grid point 36 (16/30) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.228 ( 0.000 -7.474 -1.043) 7.546 0.228 ( 0.000 7.474 -1.043) 7.546 0.442 ( 0.000 -7.524 4.030) 8.535 0.442 ( 0.000 7.524 4.030) 8.535 0.537 ( 0.000 -1.141 -0.461) 1.230 0.537 ( 0.000 1.141 -0.461) 1.230 0.599 ( 0.000 -2.808 -1.394) 3.135 0.599 ( 0.000 2.808 -1.394) 3.135 0.680 ( 0.000 -2.558 4.686) 5.339 0.680 ( 0.000 2.558 4.686) 5.339 0.736 ( 0.000 -0.625 -0.040) 0.626 0.736 ( 0.000 0.625 -0.040) 0.626 0.761 ( 0.000 -0.825 1.827) 2.005 0.761 ( 0.000 0.825 1.827) 2.005 0.826 ( 0.000 -1.275 -0.449) 1.352 0.826 ( 0.000 1.275 -0.449) 1.352 0.919 ( 0.000 -1.699 0.501) 1.771 0.919 ( 0.000 1.699 0.501) 1.771 0.941 ( 0.000 -0.222 -1.399) 1.417 0.941 ( 0.000 0.222 -1.399) 1.417 1.011 ( 0.000 -5.629 1.400) 5.801 1.011 ( 0.000 5.629 1.400) 5.801 1.029 ( 0.000 -4.986 -1.329) 5.160 1.029 ( 0.000 4.986 -1.329) 5.160 1.100 ( 0.000 -0.393 1.007) 1.081 1.100 ( 0.000 0.393 1.007) 1.081 1.132 ( 0.000 -1.049 -0.853) 1.352 1.132 ( 0.000 1.049 -0.853) 1.352 1.141 ( 0.000 -1.330 0.118) 1.335 1.141 ( 0.000 1.330 0.118) 1.335 1.187 ( 0.000 -0.747 0.035) 0.748 1.187 ( 0.000 0.747 0.035) 0.748 1.243 ( 0.000 -2.362 0.255) 2.376 1.243 ( 0.000 2.362 0.255) 2.376 1.317 ( 0.000 -2.221 1.982) 2.977 1.317 ( 0.000 2.221 1.982) 2.977 1.350 ( 0.000 -2.602 -0.990) 2.784 1.350 ( 0.000 2.602 -0.990) 2.784 1.389 ( 0.000 -1.246 2.002) 2.358 1.389 ( 0.000 1.246 2.002) 2.358 1.429 ( 0.000 -1.590 0.673) 1.726 1.429 ( 0.000 1.590 0.673) 1.726 1.511 ( 0.000 -0.777 2.890) 2.993 1.511 ( 0.000 0.777 2.890) 2.993 1.578 ( 0.000 -1.003 2.043) 2.276 1.578 ( 0.000 1.003 2.043) 2.276 1.786 ( 0.000 -4.114 0.847) 4.200 1.786 ( 0.000 4.114 0.847) 4.200 1.850 ( 0.000 -2.348 0.266) 2.363 1.850 ( 0.000 2.348 0.266) 2.363 2.001 ( 0.000 -4.255 -3.542) 5.536 2.001 ( 0.000 4.255 -3.542) 5.536 2.350 ( 0.000 -5.898 -1.122) 6.004 2.350 ( 0.000 5.898 -1.122) 6.004 2.392 ( 0.000 -1.140 1.671) 2.023 2.392 ( 0.000 1.140 1.671) 2.023 2.437 ( 0.000 -1.568 4.998) 5.238 2.437 ( 0.000 1.568 4.998) 5.238 2.527 ( 0.000 -0.049 -1.522) 1.523 2.527 ( 0.000 0.049 -1.522) 1.523 2.774 ( 0.000 -0.542 -4.935) 4.964 2.774 ( 0.000 0.542 -4.935) 4.964 2.870 ( 0.000 -6.553 0.794) 6.601 2.870 ( 0.000 6.553 0.794) 6.601 3.075 ( 0.000 -4.176 2.734) 4.991 3.075 ( 0.000 4.176 2.734) 4.991 3.224 ( 0.000 -2.536 -4.847) 5.470 3.224 ( 0.000 2.536 -4.847) 5.470 3.356 ( 0.000 -1.767 -2.501) 3.062 3.356 ( 0.000 1.767 -2.501) 3.062 3.426 ( 0.000 -2.441 -3.635) 4.378 3.426 ( 0.000 2.441 -3.635) 4.378 3.505 ( 0.000 -0.289 0.313) 0.426 3.505 ( 0.000 0.289 0.313) 0.426 3.589 ( 0.000 -0.345 -3.350) 3.368 3.589 ( 0.000 0.345 -3.350) 3.368 3.648 ( 0.000 -0.857 -2.267) 2.424 3.648 ( 0.000 0.857 -2.267) 2.424 3.669 ( 0.000 -0.948 -1.884) 2.109 3.669 ( 0.000 0.948 -1.884) 2.109 3.951 ( 0.000 -0.661 1.811) 1.927 3.951 ( 0.000 0.661 1.811) 1.927 4.014 ( 0.000 -2.390 0.137) 2.394 4.014 ( 0.000 2.390 0.137) 2.394 4.110 ( 0.000 -1.333 0.547) 1.441 4.110 ( 0.000 1.333 0.547) 1.441 4.147 ( 0.000 -1.709 1.147) 2.059 4.147 ( 0.000 1.709 1.147) 2.059 4.217 ( 0.000 -0.760 0.051) 0.762 4.217 ( 0.000 0.760 0.051) 0.762 4.225 ( 0.000 -2.096 -0.825) 2.253 4.225 ( 0.000 2.096 -0.825) 2.253 4.300 ( 0.000 -2.756 -0.910) 2.902 4.300 ( 0.000 2.756 -0.910) 2.902 4.361 ( 0.000 -0.632 -1.570) 1.692 4.361 ( 0.000 0.632 -1.570) 1.692 4.753 ( 0.000 -3.326 3.967) 5.177 4.753 ( 0.000 3.326 3.967) 5.177 4.927 ( 0.000 -2.238 0.050) 2.238 4.927 ( 0.000 2.238 0.050) 2.238 5.135 ( 0.000 -1.322 1.147) 1.750 5.135 ( 0.000 1.322 1.147) 1.750 5.222 ( 0.000 -0.908 -0.703) 1.149 5.222 ( 0.000 0.908 -0.703) 1.149 5.476 ( 0.000 -0.609 0.848) 1.044 5.476 ( 0.000 0.609 0.848) 1.044 5.507 ( 0.000 -0.233 0.094) 0.251 5.507 ( 0.000 0.233 0.094) 0.251 5.654 ( 0.000 -0.689 1.983) 2.099 5.654 ( 0.000 0.689 1.983) 2.099 5.696 ( 0.000 -0.190 0.924) 0.943 5.696 ( 0.000 0.190 0.924) 0.943 6.131 ( 0.000 -1.757 0.335) 1.789 6.131 ( 0.000 1.757 0.335) 1.789 6.244 ( 0.000 -2.044 -2.418) 3.166 6.244 ( 0.000 2.044 -2.418) 3.166 6.369 ( 0.000 -0.046 2.014) 2.015 6.369 ( 0.000 0.046 2.014) 2.015 6.405 ( 0.000 -0.440 2.245) 2.287 6.405 ( 0.000 0.440 2.245) 2.287 7.004 ( 0.000 -0.945 0.630) 1.135 7.004 ( 0.000 0.945 0.630) 1.135 7.077 ( 0.000 -1.150 -1.614) 1.981 7.077 ( 0.000 1.150 -1.614) 1.981 7.328 ( 0.000 -0.673 0.931) 1.149 7.328 ( 0.000 0.673 0.931) 1.149 7.404 ( 0.000 -0.694 -0.670) 0.965 7.404 ( 0.000 0.694 -0.670) 0.965 7.636 ( 0.000 -0.305 -0.342) 0.458 7.636 ( 0.000 0.305 -0.342) 0.458 7.668 ( 0.000 -0.434 -0.741) 0.858 7.668 ( 0.000 0.434 -0.741) 0.858 8.377 ( 0.000 -0.582 1.102) 1.246 8.377 ( 0.000 0.582 1.102) 1.246 8.433 ( 0.000 -0.775 -0.286) 0.826 8.433 ( 0.000 0.775 -0.286) 0.826 9.263 ( 0.000 -0.263 0.856) 0.895 9.263 ( 0.000 0.263 0.856) 0.895 9.291 ( 0.000 -0.367 0.153) 0.398 9.291 ( 0.000 0.367 0.153) 0.398 9.352 ( 0.000 -0.148 2.218) 2.223 9.352 ( 0.000 0.148 2.218) 2.223 9.418 ( 0.000 -4.639 3.844) 6.025 9.418 ( 0.000 4.639 3.844) 6.025 10.091 ( 0.000 -1.688 0.748) 1.846 10.091 ( 0.000 1.688 0.748) 1.846 10.128 ( 0.000 -1.215 -0.369) 1.270 10.128 ( 0.000 1.215 -0.369) 1.270 10.250 ( 0.000 -2.263 -0.735) 2.379 10.250 ( 0.000 2.263 -0.735) 2.379 10.251 ( 0.000 -0.782 0.288) 0.834 10.251 ( 0.000 0.782 0.288) 0.834 10.907 ( 0.000 -2.168 2.652) 3.425 10.907 ( 0.000 2.168 2.652) 3.425 10.921 ( 0.000 -1.804 1.920) 2.635 10.921 ( 0.000 1.804 1.920) 2.635 11.490 ( 0.000 -3.499 -3.563) 4.994 11.490 ( 0.000 3.499 -3.563) 4.994 11.561 ( 0.000 -6.699 -9.447) 11.581 11.561 ( 0.000 6.699 -9.447) 11.581 14.688 ( 0.000 -0.848 1.037) 1.339 14.688 ( 0.000 0.848 1.037) 1.339 14.710 ( 0.000 -0.813 1.408) 1.626 14.710 ( 0.000 0.813 1.408) 1.626 14.737 ( 0.000 -0.006 -0.028) 0.029 14.737 ( 0.000 0.006 -0.028) 0.029 14.749 ( 0.000 -0.113 -0.338) 0.357 14.749 ( 0.000 0.113 -0.338) 0.357 ======================= Grid point 38 (17/30) ======================= q-point: ( 0.12 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( 9.605 -3.390 1.830) 10.349 0.329 ( 9.605 3.390 1.830) 10.349 0.419 ( 2.120 -6.782 3.015) 7.719 0.419 ( 2.120 6.782 3.015) 7.719 0.559 ( 1.275 -1.472 -0.236) 1.961 0.559 ( 1.275 1.472 -0.236) 1.961 0.655 ( 2.374 -1.665 -0.919) 3.042 0.655 ( 2.374 1.665 -0.919) 3.042 0.707 ( -0.540 -0.857 0.781) 1.279 0.707 ( -0.540 0.857 0.781) 1.279 0.769 ( 0.385 -1.827 -1.474) 2.378 0.769 ( 0.385 1.827 -1.474) 2.378 0.788 ( 1.889 -0.191 1.904) 2.689 0.788 ( 1.889 0.191 1.904) 2.689 0.854 ( 5.264 -3.173 0.363) 6.157 0.854 ( 5.264 3.173 0.363) 6.157 0.929 ( 0.813 -1.279 0.526) 1.605 0.929 ( 0.813 1.279 0.526) 1.605 0.960 ( 1.478 -2.070 1.176) 2.802 0.960 ( 1.478 2.070 1.176) 2.802 1.021 ( 1.687 -0.568 -0.271) 1.801 1.021 ( 1.687 0.568 -0.271) 1.801 1.045 ( 0.623 -1.486 -0.496) 1.686 1.045 ( 0.623 1.486 -0.496) 1.686 1.115 ( 1.348 -2.085 0.864) 2.629 1.115 ( 1.348 2.085 0.864) 2.629 1.143 ( 1.127 -1.253 -1.040) 1.980 1.143 ( 1.127 1.253 -1.040) 1.980 1.157 ( 1.139 -0.697 -0.093) 1.338 1.157 ( 1.139 0.697 -0.093) 1.338 1.198 ( 0.883 -1.790 -0.767) 2.139 1.198 ( 0.883 1.790 -0.767) 2.139 1.256 ( 0.798 -1.374 1.179) 1.978 1.256 ( 0.798 1.374 1.179) 1.978 1.302 ( 0.042 -1.106 0.869) 1.407 1.302 ( 0.042 1.106 0.869) 1.407 1.360 ( -1.989 -0.347 2.566) 3.265 1.360 ( -1.989 0.347 2.566) 3.265 1.389 ( 2.080 -1.176 -0.128) 2.393 1.389 ( 2.080 1.176 -0.128) 2.393 1.450 ( 2.134 -0.764 1.508) 2.722 1.450 ( 2.134 0.764 1.508) 2.722 1.493 ( -0.972 -1.672 2.714) 3.333 1.493 ( -0.972 1.672 2.714) 3.333 1.598 ( 1.431 -0.747 2.244) 2.764 1.598 ( 1.431 0.747 2.244) 2.764 1.745 ( -3.074 -3.475 1.189) 4.789 1.745 ( -3.074 3.475 1.189) 4.789 1.939 ( 8.009 -3.348 -0.168) 8.683 1.939 ( 8.009 3.348 -0.168) 8.683 2.132 ( 10.650 -2.848 -3.712) 11.632 2.132 ( 10.650 2.848 -3.712) 11.632 2.369 ( -0.719 -1.014 3.249) 3.479 2.369 ( -0.719 1.014 3.249) 3.479 2.396 ( 2.587 -2.978 0.338) 3.959 2.396 ( 2.587 2.978 0.338) 3.959 2.505 ( 6.140 -0.972 3.119) 6.955 2.505 ( 6.140 0.972 3.119) 6.955 2.562 ( 3.398 -3.042 -1.065) 4.684 2.562 ( 3.398 3.042 -1.065) 4.684 2.728 ( -3.822 -2.485 1.037) 4.675 2.728 ( -3.822 2.485 1.037) 4.675 2.801 ( 4.243 -0.693 -3.308) 5.425 2.801 ( 4.243 0.693 -3.308) 5.425 3.068 ( -0.163 -1.076 2.519) 2.744 3.068 ( -0.163 1.076 2.519) 2.744 3.194 ( 0.196 -1.992 -0.769) 2.144 3.194 ( 0.196 1.992 -0.769) 2.144 3.282 ( -2.350 -0.517 -2.971) 3.823 3.282 ( -2.350 0.517 -2.971) 3.823 3.407 ( -1.911 -1.931 -3.246) 4.233 3.407 ( -1.911 1.931 -3.246) 4.233 3.512 ( -0.004 -1.084 1.909) 2.195 3.512 ( -0.004 1.084 1.909) 2.195 3.611 ( 0.417 -0.767 -0.527) 1.020 3.611 ( 0.417 0.767 -0.527) 1.020 3.662 ( 0.544 -0.293 -2.614) 2.686 3.662 ( 0.544 0.293 -2.614) 2.686 3.705 ( 4.765 -0.828 -2.095) 5.270 3.705 ( 4.765 0.828 -2.095) 5.270 3.844 ( -7.073 -0.815 1.527) 7.281 3.844 ( -7.073 0.815 1.527) 7.281 3.923 ( -7.389 -1.388 0.043) 7.518 3.923 ( -7.389 1.388 0.043) 7.518 4.149 ( 0.531 -0.954 0.305) 1.134 4.149 ( 0.531 0.954 0.305) 1.134 4.170 ( 1.609 -0.832 -0.442) 1.864 4.170 ( 1.609 0.832 -0.442) 1.864 4.240 ( 1.020 -0.989 0.256) 1.444 4.240 ( 1.020 0.989 0.256) 1.444 4.254 ( 1.695 -0.791 -1.147) 2.194 4.254 ( 1.695 0.791 -1.147) 2.194 4.307 ( 1.422 -1.500 -0.017) 2.067 4.307 ( 1.422 1.500 -0.017) 2.067 4.374 ( 1.119 -0.951 -2.041) 2.514 4.374 ( 1.119 0.951 -2.041) 2.514 4.733 ( -1.877 -2.971 3.564) 5.005 4.733 ( -1.877 2.971 3.564) 5.005 4.895 ( -2.368 -2.288 -0.157) 3.297 4.895 ( -2.368 2.288 -0.157) 3.297 5.199 ( 5.494 -1.566 -0.120) 5.714 5.199 ( 5.494 1.566 -0.120) 5.714 5.339 ( 4.676 -1.796 -3.838) 6.310 5.339 ( 4.676 1.796 -3.838) 6.310 5.432 ( -4.374 -1.197 1.000) 4.644 5.432 ( -4.374 1.197 1.000) 4.644 5.479 ( -3.015 -0.202 0.127) 3.025 5.479 ( -3.015 0.202 0.127) 3.025 5.623 ( -3.321 -0.717 1.658) 3.780 5.623 ( -3.321 0.717 1.658) 3.780 5.661 ( -3.657 -0.108 0.790) 3.743 5.661 ( -3.657 0.108 0.790) 3.743 6.219 ( 5.239 -1.635 -0.343) 5.499 6.219 ( 5.239 1.635 -0.343) 5.499 6.320 ( 1.564 -0.485 -2.290) 2.815 6.320 ( 1.564 0.485 -2.290) 2.815 6.344 ( -1.828 -0.643 1.780) 2.631 6.344 ( -1.828 0.643 1.780) 2.631 6.447 ( 3.469 -1.767 -1.475) 4.163 6.447 ( 3.469 1.767 -1.475) 4.163 7.054 ( 4.774 -1.359 0.186) 4.968 7.054 ( 4.774 1.359 0.186) 4.968 7.134 ( 5.468 -0.832 -1.853) 5.833 7.134 ( 5.468 0.832 -1.853) 5.833 7.394 ( 6.166 -0.422 0.955) 6.254 7.394 ( 6.166 0.422 0.955) 6.254 7.466 ( 5.799 -0.440 -0.601) 5.847 7.466 ( 5.799 0.440 -0.601) 5.847 7.885 ( 20.350 -1.136 0.749) 20.396 7.885 ( 20.350 1.136 0.749) 20.396 8.167 ( 34.161 -12.576 -11.225) 38.093 8.167 ( 34.161 12.576 -11.225) 38.093 8.397 ( 2.850 -1.156 0.819) 3.183 8.397 ( 2.850 1.156 0.819) 3.183 8.450 ( 1.879 -0.983 -0.341) 2.148 8.450 ( 1.879 0.983 -0.341) 2.148 9.283 ( 0.879 -0.046 -0.021) 0.881 9.283 ( 0.879 0.046 -0.021) 0.881 9.306 ( 1.786 -0.163 0.169) 1.801 9.306 ( 1.786 0.163 0.169) 1.802 9.326 ( -2.202 -0.258 1.626) 2.750 9.326 ( -2.202 0.258 1.626) 2.750 9.417 ( 3.302 -6.446 0.138) 7.244 9.417 ( 3.302 6.446 0.138) 7.244 10.123 ( 1.680 -0.499 0.552) 1.838 10.123 ( 1.680 0.499 0.552) 1.838 10.139 ( 1.604 -0.737 0.631) 1.875 10.139 ( 1.604 0.737 0.631) 1.875 10.239 ( 0.092 -2.003 -0.055) 2.006 10.239 ( 0.092 2.003 -0.055) 2.006 10.275 ( 1.106 -1.546 0.278) 1.921 10.275 ( 1.106 1.546 0.278) 1.921 10.868 ( -3.738 -1.332 2.090) 4.485 10.868 ( -3.738 1.332 2.090) 4.485 10.901 ( -1.948 -0.797 0.784) 2.246 10.901 ( -1.948 0.797 0.784) 2.246 11.336 ( -16.672 -5.155 -3.453) 17.789 11.336 ( -16.672 5.155 -3.453) 17.789 11.368 ( -14.937 -5.084 -3.996) 16.276 11.368 ( -14.937 5.084 -3.996) 16.276 14.682 ( -0.574 -0.695 1.145) 1.458 14.682 ( -0.574 0.695 1.145) 1.458 14.703 ( -0.324 -0.155 0.969) 1.033 14.703 ( -0.324 0.155 0.969) 1.033 14.731 ( -0.671 -0.232 -0.118) 0.720 14.731 ( -0.671 0.232 -0.118) 0.720 14.744 ( -0.476 -0.018 -0.333) 0.581 14.744 ( -0.476 0.018 -0.333) 0.581 ======================= Grid point 40 (18/30) ======================= q-point: ( 0.25 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( 4.623 -2.171 -1.941) 5.463 0.499 ( 4.623 2.171 -1.941) 5.463 0.520 ( 7.107 -0.501 0.803) 7.170 0.520 ( 7.107 0.501 0.803) 7.170 0.627 ( 6.373 -0.970 3.119) 7.161 0.627 ( 6.373 0.970 3.119) 7.161 0.680 ( 0.530 -1.798 -1.785) 2.589 0.680 ( 0.530 1.798 -1.785) 2.589 0.712 ( 1.610 -0.671 2.176) 2.789 0.712 ( 1.610 0.671 2.176) 2.789 0.784 ( 1.991 -1.613 -0.914) 2.721 0.784 ( 1.991 1.613 -0.914) 2.721 0.824 ( 1.618 -0.848 -0.146) 1.832 0.824 ( 1.618 0.848 -0.146) 1.832 0.903 ( 0.455 -0.497 -0.162) 0.693 0.903 ( 0.455 0.497 -0.162) 0.693 0.950 ( 2.289 -1.729 1.212) 3.114 0.950 ( 2.289 1.729 1.212) 3.114 0.988 ( 0.696 -0.644 1.925) 2.146 0.988 ( 0.696 0.644 1.925) 2.146 1.048 ( 1.104 -2.664 -1.330) 3.176 1.048 ( 1.104 2.664 -1.330) 3.176 1.072 ( 2.141 -1.318 -0.535) 2.570 1.072 ( 2.141 1.318 -0.535) 2.570 1.139 ( -1.201 -0.305 0.793) 1.471 1.139 ( -1.201 0.305 0.793) 1.471 1.154 ( 0.316 -0.746 -2.268) 2.408 1.154 ( 0.316 0.746 -2.268) 2.408 1.187 ( 3.601 -2.005 0.068) 4.122 1.187 ( 3.601 2.005 0.068) 4.122 1.218 ( 0.556 -1.181 -1.098) 1.706 1.218 ( 0.556 1.181 -1.098) 1.706 1.254 ( -0.457 -0.143 0.938) 1.053 1.254 ( -0.457 0.143 0.938) 1.053 1.316 ( -1.015 -0.749 0.331) 1.304 1.316 ( -1.015 0.749 0.331) 1.304 1.337 ( 1.121 -1.487 1.239) 2.237 1.337 ( 1.121 1.487 1.239) 2.237 1.419 ( 0.863 -0.552 -0.122) 1.031 1.419 ( 0.863 0.552 -0.122) 1.031 1.486 ( 1.091 -0.568 2.971) 3.215 1.486 ( 1.091 0.568 2.971) 3.215 1.503 ( 2.066 -1.084 3.523) 4.226 1.503 ( 2.066 1.084 3.523) 4.226 1.621 ( 0.735 -0.490 2.635) 2.779 1.621 ( 0.735 0.490 2.635) 2.779 1.691 ( -2.417 -1.705 1.265) 3.217 1.691 ( -2.417 1.705 1.265) 3.217 2.090 ( 7.002 -6.605 1.210) 9.702 2.090 ( 7.002 6.605 1.210) 9.702 2.296 ( 4.076 -2.000 -0.268) 4.548 2.296 ( 4.076 2.000 -0.268) 4.548 2.402 ( 3.344 -1.553 -0.282) 3.697 2.402 ( 3.344 1.553 -0.282) 3.697 2.446 ( 3.757 -1.480 1.047) 4.171 2.446 ( 3.757 1.480 1.047) 4.171 2.571 ( 2.963 -1.151 1.700) 3.605 2.571 ( 2.963 1.151 1.700) 3.605 2.670 ( 4.709 -1.562 -2.896) 5.744 2.670 ( 4.709 1.562 -2.896) 5.744 2.820 ( 6.980 -1.303 1.749) 7.313 2.820 ( 6.980 1.303 1.749) 7.313 2.980 ( 6.602 -1.059 -2.317) 7.076 2.980 ( 6.602 1.059 -2.317) 7.076 3.112 ( 5.653 -0.330 2.277) 6.103 3.112 ( 5.653 0.330 2.277) 6.103 3.228 ( 7.356 -0.865 -1.781) 7.617 3.228 ( 7.356 0.865 -1.781) 7.617 3.296 ( 3.110 -1.514 -2.955) 4.549 3.296 ( 3.110 1.514 -2.955) 4.549 3.393 ( 2.598 -2.414 -4.310) 5.581 3.393 ( 2.598 2.414 -4.310) 5.581 3.499 ( -1.130 -1.626 2.160) 2.930 3.499 ( -1.130 1.626 2.160) 2.930 3.561 ( -5.040 -0.966 1.062) 5.240 3.561 ( -5.040 0.966 1.062) 5.240 3.698 ( -1.190 -0.717 -0.738) 1.573 3.698 ( -1.190 0.717 -0.738) 1.573 3.744 ( 2.904 -1.048 0.163) 3.092 3.744 ( 2.904 1.048 0.163) 3.092 3.769 ( -5.065 -0.517 0.461) 5.112 3.769 ( -5.065 0.517 0.461) 5.112 3.856 ( 7.665 -1.605 -1.224) 7.927 3.856 ( 7.665 1.605 -1.224) 7.927 4.137 ( -1.255 -0.218 -1.202) 1.751 4.137 ( -1.255 0.218 -1.202) 1.751 4.173 ( -0.739 -0.273 -1.209) 1.443 4.173 ( -0.739 0.273 -1.209) 1.443 4.248 ( -0.148 -0.649 1.957) 2.067 4.248 ( -0.148 0.649 1.957) 2.067 4.299 ( 3.347 -0.618 -0.618) 3.459 4.299 ( 3.347 0.618 -0.618) 3.459 4.334 ( 0.458 -0.345 -0.028) 0.574 4.334 ( 0.458 0.345 -0.028) 0.574 4.412 ( 3.060 -0.840 -2.295) 3.916 4.412 ( 3.060 0.840 -2.295) 3.916 4.685 ( -2.799 -2.274 2.785) 4.557 4.685 ( -2.799 2.274 2.785) 4.557 4.834 ( -3.945 -1.912 -0.579) 4.422 4.834 ( -3.945 1.912 -0.579) 4.422 5.275 ( -7.501 -0.861 0.393) 7.560 5.275 ( -7.501 0.861 0.393) 7.560 5.313 ( 0.919 -0.240 0.139) 0.960 5.313 ( 0.919 0.240 0.139) 0.960 5.347 ( -8.369 -1.070 -0.803) 8.475 5.347 ( -8.369 1.070 -0.803) 8.475 5.415 ( 0.404 -0.344 -2.143) 2.207 5.415 ( 0.404 0.344 -2.143) 2.207 5.530 ( -5.071 -0.999 1.400) 5.355 5.530 ( -5.071 0.999 1.400) 5.355 5.572 ( -4.342 -0.590 0.247) 4.389 5.572 ( -4.342 0.590 0.247) 4.389 6.291 ( 1.569 -1.412 0.214) 2.122 6.291 ( 1.569 1.412 0.214) 2.122 6.313 ( -0.421 -1.057 0.895) 1.447 6.313 ( -0.421 1.057 0.895) 1.447 6.331 ( 0.561 -0.377 0.176) 0.698 6.331 ( 0.561 0.377 0.176) 0.698 6.481 ( 0.057 -0.789 -2.679) 2.794 6.481 ( 0.057 0.789 -2.679) 2.794 7.184 ( 8.249 -1.216 0.107) 8.339 7.184 ( 8.249 1.216 0.107) 8.339 7.268 ( 7.518 -0.409 -2.007) 7.792 7.268 ( 7.518 0.409 -2.007) 7.792 7.533 ( 6.632 -0.070 0.961) 6.702 7.533 ( 6.632 0.070 0.961) 6.702 7.593 ( 5.726 -0.060 -0.392) 5.740 7.593 ( 5.726 0.060 -0.392) 5.740 8.320 ( 19.244 -2.557 1.630) 19.481 8.320 ( 19.244 2.557 1.630) 19.481 8.430 ( 4.940 -1.257 0.667) 5.141 8.430 ( 4.940 1.257 0.667) 5.141 8.503 ( 3.893 -1.186 -0.270) 4.079 8.503 ( 3.893 1.186 -0.270) 4.079 8.618 ( 8.426 -6.644 -4.361) 11.582 8.618 ( 8.426 6.644 -4.361) 11.582 9.294 ( 1.245 -0.272 0.839) 1.526 9.294 ( 1.245 0.272 0.839) 1.526 9.309 ( 2.552 -0.089 0.493) 2.600 9.309 ( 2.552 0.089 0.493) 2.600 9.382 ( 7.942 -1.275 0.689) 8.073 9.382 ( 7.942 1.275 0.689) 8.073 9.611 ( 13.070 -8.878 -6.898) 17.241 9.611 ( 13.070 8.878 -6.898) 17.241 10.139 ( 0.406 -0.853 0.568) 1.102 10.139 ( 0.406 0.853 0.568) 1.102 10.165 ( 0.254 -2.010 1.565) 2.560 10.165 ( 0.254 2.010 1.565) 2.560 10.236 ( -1.443 -1.672 0.590) 2.286 10.236 ( -1.443 1.672 0.590) 2.286 10.304 ( 2.536 -3.981 -0.437) 4.740 10.304 ( 2.536 3.981 -0.437) 4.740 10.766 ( -6.714 -0.144 1.348) 6.849 10.766 ( -6.714 0.144 1.348) 6.849 10.831 ( -7.983 -2.427 -2.000) 8.580 10.831 ( -7.983 2.427 -2.000) 8.580 10.946 ( -18.253 -2.801 0.185) 18.467 10.946 ( -18.253 2.801 0.185) 18.467 11.011 ( -20.812 -1.739 -2.337) 21.015 11.011 ( -20.812 1.739 -2.337) 21.015 14.672 ( -0.288 -0.324 0.773) 0.887 14.672 ( -0.288 0.324 0.773) 0.887 14.700 ( -0.021 -0.337 0.443) 0.557 14.700 ( -0.021 0.337 0.443) 0.557 14.713 ( -1.041 -0.357 -0.076) 1.103 14.713 ( -1.041 0.357 -0.076) 1.103 14.733 ( -0.656 -0.242 -0.313) 0.766 14.733 ( -0.656 0.242 -0.313) 0.766 ======================= Grid point 42 (19/30) ======================= q-point: ( 0.38 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 2.669 -2.223 -0.941) 3.599 0.560 ( 2.669 2.223 -0.941) 3.599 0.622 ( 2.566 -0.996 -0.926) 2.904 0.622 ( 2.566 0.996 -0.926) 2.904 0.697 ( 1.640 -1.802 -0.498) 2.487 0.697 ( 1.640 1.802 -0.498) 2.487 0.733 ( 0.762 -1.753 3.155) 3.688 0.733 ( 0.762 1.753 3.155) 3.688 0.749 ( 3.215 -3.494 0.314) 4.758 0.749 ( 3.215 3.494 0.314) 4.758 0.821 ( 0.631 -1.828 -0.686) 2.052 0.821 ( 0.631 1.828 -0.686) 2.052 0.872 ( 3.763 -1.072 -1.446) 4.172 0.872 ( 3.763 1.072 -1.446) 4.172 0.913 ( 0.564 -1.094 -0.945) 1.552 0.913 ( 0.564 1.094 -0.945) 1.552 1.003 ( 2.623 -1.711 0.945) 3.272 1.003 ( 2.623 1.711 0.945) 3.272 1.018 ( 2.541 -1.999 2.170) 3.894 1.018 ( 2.541 1.999 2.170) 3.894 1.073 ( 1.437 -1.030 -1.917) 2.608 1.073 ( 1.437 1.030 -1.917) 2.608 1.118 ( 0.231 -0.451 0.730) 0.889 1.118 ( 0.231 0.451 0.730) 0.889 1.131 ( 2.696 -0.258 0.155) 2.713 1.131 ( 2.696 0.258 0.155) 2.713 1.162 ( 0.592 -1.041 -2.038) 2.363 1.162 ( 0.592 1.041 -2.038) 2.363 1.204 ( -0.478 -0.724 0.229) 0.898 1.204 ( -0.478 0.724 0.229) 0.898 1.236 ( -0.405 -0.472 0.048) 0.624 1.236 ( -0.405 0.472 0.048) 0.624 1.244 ( -0.779 -2.264 0.051) 2.395 1.244 ( -0.779 2.264 0.051) 2.395 1.300 ( -0.832 -0.248 1.789) 1.988 1.300 ( -0.832 0.248 1.789) 1.988 1.351 ( 0.925 -1.695 -1.145) 2.245 1.351 ( 0.925 1.695 -1.145) 2.245 1.425 ( -0.457 -1.514 -0.910) 1.824 1.425 ( -0.457 1.514 -0.910) 1.824 1.522 ( 2.601 -1.173 3.759) 4.720 1.522 ( 2.601 1.173 3.759) 4.720 1.546 ( 2.250 -0.778 3.956) 4.617 1.546 ( 2.250 0.778 3.956) 4.617 1.620 ( -0.978 -0.788 2.722) 2.998 1.620 ( -0.978 0.788 2.722) 2.998 1.645 ( -2.388 -0.066 1.591) 2.871 1.645 ( -2.388 0.066 1.591) 2.871 2.224 ( 6.597 -5.475 1.927) 8.787 2.224 ( 6.597 5.475 1.927) 8.787 2.349 ( 1.500 -2.351 1.444) 3.140 2.349 ( 1.500 2.351 1.444) 3.140 2.458 ( 2.909 -1.537 0.430) 3.318 2.458 ( 2.909 1.537 0.430) 3.318 2.514 ( 1.911 -2.557 -0.525) 3.235 2.514 ( 1.911 2.557 -0.525) 3.235 2.646 ( 4.669 -1.383 -0.023) 4.870 2.646 ( 4.669 1.383 -0.023) 4.870 2.742 ( 2.993 -2.153 -2.212) 4.300 2.742 ( 2.993 2.153 -2.212) 4.300 2.847 ( -3.135 -1.167 1.029) 3.500 2.847 ( -3.135 1.167 1.029) 3.500 2.937 ( -5.938 -1.524 -1.656) 6.351 2.937 ( -5.938 1.524 -1.656) 6.351 3.230 ( 3.690 -0.593 0.124) 3.739 3.230 ( 3.690 0.593 0.124) 3.739 3.334 ( 2.073 -1.637 -1.847) 3.223 3.334 ( 2.073 1.637 -1.847) 3.223 3.411 ( -3.377 -0.506 0.211) 3.421 3.411 ( -3.377 0.506 0.211) 3.421 3.435 ( 0.405 -0.280 -0.011) 0.492 3.435 ( 0.405 0.280 -0.011) 0.492 3.490 ( 5.685 -1.521 -0.572) 5.913 3.490 ( 5.685 1.521 -0.572) 5.913 3.566 ( 5.364 -0.952 -2.383) 5.946 3.566 ( 5.364 0.952 -2.383) 5.946 3.638 ( -3.847 -0.412 -0.291) 3.880 3.638 ( -3.847 0.412 -0.291) 3.880 3.677 ( -0.948 -1.208 -1.645) 2.250 3.677 ( -0.948 1.208 -1.645) 2.250 4.020 ( 18.761 -1.572 1.122) 18.860 4.020 ( 18.761 1.572 1.122) 18.860 4.062 ( 12.132 -0.583 0.678) 12.164 4.062 ( 12.132 0.583 0.678) 12.164 4.137 ( 3.385 -1.179 -1.586) 3.919 4.137 ( 3.385 1.179 -1.586) 3.919 4.175 ( 2.096 -0.991 -1.317) 2.667 4.175 ( 2.096 0.991 -1.317) 2.667 4.232 ( -0.022 -0.805 1.307) 1.535 4.232 ( -0.022 0.805 1.307) 1.535 4.275 ( -3.214 -0.777 0.451) 3.337 4.275 ( -3.214 0.777 0.451) 3.337 4.432 ( 7.517 -0.921 -0.350) 7.581 4.432 ( 7.517 0.921 -0.350) 7.581 4.505 ( 6.533 -0.441 -2.001) 6.847 4.505 ( 6.533 0.441 -2.001) 6.847 4.621 ( -4.112 -1.534 1.835) 4.756 4.621 ( -4.112 1.534 1.835) 4.756 4.733 ( -6.538 -1.336 -0.581) 6.699 4.733 ( -6.538 1.336 -0.581) 6.699 4.990 ( -18.653 -1.534 1.235) 18.757 4.990 ( -18.653 1.534 1.235) 18.757 5.065 ( -18.197 -0.992 -0.342) 18.227 5.065 ( -18.197 0.992 -0.342) 18.227 5.367 ( 2.050 -0.828 -0.389) 2.245 5.367 ( 2.050 0.828 -0.389) 2.245 5.428 ( -0.572 -1.275 -0.824) 1.623 5.428 ( -0.572 1.275 -0.824) 1.623 5.467 ( -0.749 -0.498 0.300) 0.948 5.467 ( -0.749 0.498 0.300) 0.948 5.508 ( -2.227 -1.013 -0.243) 2.458 5.508 ( -2.227 1.013 -0.243) 2.458 6.295 ( 0.146 -1.379 1.118) 1.781 6.295 ( 0.146 1.379 1.118) 1.781 6.317 ( -0.230 -2.494 0.463) 2.547 6.317 ( -0.230 2.494 0.463) 2.547 6.363 ( 2.446 -0.837 -0.131) 2.589 6.363 ( 2.446 0.837 -0.131) 2.589 6.462 ( -1.809 -1.820 -1.910) 3.199 6.462 ( -1.809 1.820 -1.910) 3.199 7.364 ( 9.581 -0.353 -0.056) 9.588 7.364 ( 9.581 0.353 -0.056) 9.588 7.415 ( 7.264 -0.848 -1.392) 7.445 7.415 ( 7.264 0.848 -1.392) 7.445 7.605 ( 0.095 -0.043 0.612) 0.621 7.605 ( 0.095 0.043 0.612) 0.621 7.642 ( -1.360 -0.403 -0.208) 1.434 7.642 ( -1.360 0.403 -0.208) 1.434 8.519 ( 5.377 -0.664 0.162) 5.420 8.519 ( 5.377 0.664 0.162) 5.420 8.562 ( 4.109 -0.560 0.206) 4.152 8.562 ( 4.109 0.560 0.206) 4.152 8.590 ( 4.290 -1.011 1.514) 4.660 8.590 ( 4.290 1.011 1.514) 4.660 8.676 ( -0.438 -1.627 -0.665) 1.812 8.676 ( -0.438 1.627 -0.665) 1.812 9.407 ( 11.064 -0.150 0.966) 11.107 9.407 ( 11.064 0.150 0.966) 11.107 9.460 ( 13.021 -0.055 -0.300) 13.025 9.460 ( 13.021 0.055 -0.300) 13.025 9.619 ( 13.430 -2.382 1.167) 13.690 9.619 ( 13.430 2.382 1.167) 13.690 9.816 ( 5.625 -4.465 -3.310) 7.907 9.816 ( 5.625 4.465 -3.310) 7.907 10.124 ( -2.268 -0.609 0.577) 2.418 10.124 ( -2.268 0.609 0.577) 2.418 10.155 ( -2.273 -2.665 0.525) 3.542 10.155 ( -2.273 2.665 0.525) 3.542 10.189 ( -2.538 -1.502 1.153) 3.167 10.189 ( -2.538 1.502 1.153) 3.167 10.349 ( -0.349 -4.059 -0.766) 4.146 10.349 ( -0.349 4.059 -0.766) 4.146 10.471 ( -20.332 -0.791 -0.796) 20.363 10.471 ( -20.332 0.791 -0.796) 20.363 10.601 ( -10.205 -0.478 -0.888) 10.255 10.601 ( -10.205 0.478 -0.888) 10.255 10.629 ( -10.220 -1.074 -0.837) 10.310 10.629 ( -10.220 1.074 -0.837) 10.310 10.786 ( -6.410 -0.942 -1.607) 6.675 10.786 ( -6.410 0.942 -1.607) 6.675 14.671 ( 0.115 -0.295 0.415) 0.522 14.671 ( 0.115 0.295 0.415) 0.522 14.692 ( -0.908 -0.386 -0.030) 0.987 14.692 ( -0.908 0.386 -0.030) 0.987 14.703 ( 0.198 -0.522 0.190) 0.590 14.703 ( 0.198 0.522 0.190) 0.590 14.720 ( -0.604 -0.438 -0.229) 0.780 14.720 ( -0.604 0.438 -0.229) 0.780 ======================= Grid point 44 (20/30) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( -2.163 -1.312 -0.416) 2.564 0.614 ( -0.463 -0.778 -0.416) 0.996 0.614 ( 0.463 0.778 -0.416) 0.996 0.614 ( 2.163 1.312 -0.416) 2.564 0.725 ( -0.769 -1.545 1.144) 2.071 0.725 ( 0.494 -1.516 1.144) 1.963 0.725 ( -0.494 1.516 1.144) 1.963 0.725 ( 0.769 1.545 1.144) 2.071 0.805 ( -2.131 -1.337 -0.728) 2.619 0.805 ( 0.815 -0.905 -0.728) 1.419 0.805 ( -0.815 0.905 -0.728) 1.419 0.805 ( 2.131 1.337 -0.728) 2.619 0.917 ( -0.686 -0.604 -1.347) 1.628 0.917 ( 0.683 -0.603 -1.347) 1.626 0.917 ( -0.683 0.603 -1.347) 1.626 0.917 ( 0.686 0.604 -1.347) 1.628 1.044 ( -0.408 -2.534 1.050) 2.773 1.044 ( 0.356 -2.532 1.050) 2.764 1.044 ( -0.356 2.532 1.050) 2.764 1.044 ( 0.408 2.534 1.050) 2.773 1.106 ( -1.753 -0.684 -0.725) 2.017 1.106 ( -1.737 0.674 -0.725) 1.999 1.106 ( 1.737 -0.674 -0.725) 1.999 1.106 ( 1.753 0.684 -0.725) 2.017 1.171 ( -0.235 -1.184 -1.070) 1.613 1.171 ( 0.155 -1.181 -1.070) 1.601 1.171 ( -0.155 1.181 -1.070) 1.601 1.171 ( 0.235 1.184 -1.070) 1.613 1.210 ( -1.205 -0.559 -0.687) 1.496 1.210 ( -0.826 0.347 -0.687) 1.129 1.210 ( 0.826 -0.347 -0.687) 1.129 1.210 ( 1.205 0.559 -0.687) 1.496 1.253 ( -2.677 -1.597 2.936) 4.282 1.253 ( 2.072 -1.353 2.936) 3.840 1.253 ( -2.072 1.353 2.936) 3.840 1.253 ( 2.677 1.597 2.936) 4.282 1.395 ( -2.432 -0.858 -1.163) 2.829 1.395 ( -2.361 0.806 -1.163) 2.753 1.395 ( 2.361 -0.806 -1.163) 2.753 1.395 ( 2.432 0.858 -1.163) 2.829 1.574 ( -1.284 -1.452 3.423) 3.934 1.574 ( -0.014 -1.302 3.423) 3.662 1.574 ( 0.014 1.302 3.423) 3.662 1.574 ( 1.284 1.452 3.423) 3.934 1.601 ( -1.382 -1.086 2.426) 2.996 1.601 ( 0.817 -0.932 2.426) 2.724 1.601 ( -0.817 0.932 2.426) 2.724 1.601 ( 1.382 1.086 2.426) 2.996 2.332 ( -3.298 -4.399 1.951) 5.834 2.332 ( 2.357 -4.245 1.951) 5.233 2.332 ( -2.357 4.245 1.951) 5.233 2.332 ( 3.298 4.399 1.951) 5.834 2.511 ( -1.932 -1.788 0.055) 2.633 2.511 ( 1.794 -1.752 0.055) 2.508 2.511 ( -1.794 1.752 0.055) 2.508 2.511 ( 1.932 1.788 0.055) 2.633 2.749 ( -5.117 -0.217 -0.155) 5.124 2.749 ( -5.112 0.185 -0.155) 5.118 2.749 ( 5.112 -0.185 -0.155) 5.118 2.749 ( 5.117 0.217 -0.155) 5.124 2.822 ( -4.741 -0.366 -1.502) 4.986 2.822 ( -4.739 0.361 -1.502) 4.985 2.822 ( 4.739 -0.361 -1.502) 4.985 2.822 ( 4.741 0.366 -1.502) 4.986 3.297 ( -3.989 -1.483 0.398) 4.275 3.297 ( -3.192 0.877 0.398) 3.334 3.297 ( 3.192 -0.877 0.398) 3.334 3.297 ( 3.989 1.483 0.398) 4.275 3.399 ( -2.593 -0.726 -0.829) 2.817 3.399 ( -2.571 0.707 -0.829) 2.793 3.399 ( 2.571 -0.707 -0.829) 2.793 3.399 ( 2.593 0.726 -0.829) 2.817 3.582 ( -1.910 -1.064 -1.605) 2.712 3.582 ( -0.708 -0.587 -1.605) 1.850 3.582 ( 0.708 0.587 -1.605) 1.850 3.582 ( 1.910 1.064 -1.605) 2.712 3.647 ( -2.312 -1.075 -1.572) 2.995 3.647 ( -0.927 -0.187 -1.572) 1.835 3.647 ( 0.927 0.187 -1.572) 1.835 3.647 ( 2.312 1.075 -1.572) 2.995 4.150 ( -2.786 -0.746 -0.036) 2.884 4.150 ( -2.407 0.255 -0.036) 2.421 4.150 ( 2.407 -0.255 -0.036) 2.421 4.150 ( 2.786 0.746 -0.036) 2.884 4.175 ( -2.154 -0.053 0.354) 2.184 4.175 ( -2.154 0.052 0.354) 2.184 4.175 ( 2.154 -0.052 0.354) 2.184 4.175 ( 2.154 0.053 0.354) 2.184 4.462 ( -13.480 -0.939 0.475) 13.521 4.462 ( -13.480 0.939 0.475) 13.521 4.462 ( 13.480 -0.939 0.475) 13.521 4.462 ( 13.480 0.939 0.475) 13.521 4.524 ( -16.755 -1.180 -0.513) 16.804 4.524 ( -16.752 1.172 -0.513) 16.801 4.524 ( 16.752 -1.172 -0.513) 16.801 4.524 ( 16.755 1.180 -0.513) 16.804 4.611 ( -11.014 -1.230 0.643) 11.101 4.611 ( -11.009 1.218 0.643) 11.095 4.611 ( 11.009 -1.218 0.643) 11.095 4.611 ( 11.014 1.230 0.643) 11.101 4.712 ( -13.521 -0.472 -0.502) 13.538 4.712 ( -13.520 0.468 -0.502) 13.538 4.712 ( 13.520 -0.468 -0.502) 13.538 4.712 ( 13.521 0.472 -0.502) 13.538 5.400 ( -1.515 -1.248 0.209) 1.974 5.400 ( 0.965 -1.103 0.209) 1.480 5.400 ( -0.965 1.103 0.209) 1.480 5.400 ( 1.515 1.248 0.209) 1.974 5.478 ( -1.038 -1.108 -0.615) 1.638 5.478 ( 0.892 -1.075 -0.615) 1.527 5.478 ( -0.892 1.075 -0.615) 1.527 5.478 ( 1.038 1.108 -0.615) 1.638 6.305 ( -0.720 -2.101 0.837) 2.374 6.305 ( 0.717 -2.101 0.837) 2.373 6.305 ( -0.717 2.101 0.837) 2.373 6.305 ( 0.720 2.101 0.837) 2.374 6.416 ( -2.700 -1.678 -0.897) 3.303 6.416 ( 2.699 -1.678 -0.897) 3.302 6.416 ( -2.699 1.678 -0.897) 3.302 6.416 ( 2.700 1.678 -0.897) 3.303 7.528 ( -2.604 -0.223 -0.721) 2.712 7.528 ( -2.580 0.136 -0.721) 2.683 7.528 ( 2.580 -0.136 -0.721) 2.683 7.528 ( 2.604 0.223 -0.721) 2.712 7.560 ( -2.227 -0.226 0.262) 2.254 7.560 ( -2.189 0.097 0.262) 2.207 7.560 ( 2.189 -0.097 0.262) 2.207 7.560 ( 2.227 0.226 0.262) 2.254 8.589 ( -1.235 -0.038 -0.136) 1.243 8.589 ( -1.235 0.038 -0.136) 1.243 8.589 ( 1.235 -0.038 -0.136) 1.243 8.589 ( 1.235 0.038 -0.136) 1.243 8.644 ( -2.264 -0.114 0.874) 2.430 8.644 ( -2.263 0.108 0.874) 2.428 8.644 ( 2.263 -0.108 0.874) 2.428 8.644 ( 2.264 0.114 0.874) 2.430 9.685 ( -11.790 -0.875 0.979) 11.863 9.685 ( -11.783 0.850 0.979) 11.854 9.685 ( 11.783 -0.850 0.979) 11.854 9.685 ( 11.790 0.875 0.979) 11.863 9.750 ( -10.719 -1.289 0.014) 10.796 9.750 ( -10.719 1.288 0.014) 10.796 9.750 ( 10.719 -1.288 0.014) 10.796 9.750 ( 10.719 1.289 0.014) 10.796 10.085 ( -0.914 -2.581 -0.015) 2.738 10.085 ( 0.873 -2.577 -0.015) 2.721 10.085 ( -0.873 2.577 -0.015) 2.721 10.085 ( 0.914 2.581 -0.015) 2.738 10.167 ( -4.997 -1.093 -0.889) 5.191 10.167 ( -4.987 1.083 -0.889) 5.180 10.167 ( 4.987 -1.083 -0.889) 5.180 10.167 ( 4.997 1.093 -0.889) 5.191 10.418 ( -8.530 -1.369 1.425) 8.756 10.418 ( -8.523 1.359 1.425) 8.748 10.418 ( 8.523 -1.359 1.425) 8.748 10.418 ( 8.530 1.369 1.425) 8.756 10.648 ( -6.997 -2.100 -2.990) 7.894 10.648 ( -6.968 2.076 -2.990) 7.861 10.648 ( 6.968 -2.076 -2.990) 7.861 10.648 ( 6.997 2.100 -2.990) 7.894 14.677 ( -0.540 -0.367 0.175) 0.676 14.677 ( 0.531 -0.364 0.175) 0.668 14.677 ( -0.531 0.364 0.175) 0.668 14.677 ( 0.540 0.367 0.175) 0.676 14.710 ( -0.429 -0.558 -0.070) 0.708 14.710 ( 0.417 -0.556 -0.070) 0.698 14.710 ( -0.417 0.556 -0.070) 0.698 14.710 ( 0.429 0.558 -0.070) 0.708 ======================= Grid point 54 (21/30) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.258 ( 0.000 0.000 -0.674) 0.674 0.338 ( 0.000 0.000 -7.405) 7.405 0.387 ( 0.000 0.000 6.096) 6.096 0.441 ( 0.000 0.000 0.908) 0.908 0.518 ( 0.000 0.000 8.143) 8.143 0.603 ( 0.000 0.000 -1.932) 1.932 0.611 ( 0.000 0.000 1.034) 1.034 0.626 ( 0.000 0.000 -0.234) 0.234 0.661 ( 0.000 0.000 -3.449) 3.449 0.705 ( 0.000 0.000 -5.760) 5.760 0.747 ( 0.000 0.000 1.811) 1.811 0.748 ( 0.000 0.000 3.153) 3.153 0.827 ( 0.000 0.000 2.347) 2.347 0.830 ( 0.000 0.000 2.618) 2.618 0.839 ( 0.000 0.000 1.693) 1.693 0.889 ( 0.000 0.000 1.235) 1.235 0.889 ( 0.000 0.000 1.382) 1.382 0.900 ( 0.000 0.000 -3.707) 3.707 0.905 ( 0.000 0.000 0.648) 0.648 0.922 ( 0.000 0.000 -1.577) 1.577 0.937 ( 0.000 0.000 0.766) 0.766 0.957 ( 0.000 0.000 -0.863) 0.863 1.078 ( 0.000 0.000 0.109) 0.109 1.092 ( 0.000 0.000 -1.221) 1.221 1.107 ( 0.000 0.000 0.205) 0.205 1.119 ( 0.000 0.000 -0.036) 0.036 1.121 ( 0.000 0.000 -1.277) 1.277 1.126 ( 0.000 0.000 0.807) 0.807 1.142 ( 0.000 0.000 -0.710) 0.710 1.152 ( 0.000 0.000 0.927) 0.927 1.157 ( 0.000 0.000 -1.054) 1.054 1.166 ( 0.000 0.000 -0.297) 0.297 1.270 ( 0.000 0.000 2.170) 2.170 1.293 ( 0.000 0.000 0.300) 0.300 1.312 ( 0.000 0.000 3.912) 3.912 1.340 ( 0.000 0.000 2.242) 2.242 1.383 ( 0.000 0.000 -0.542) 0.542 1.388 ( 0.000 0.000 -1.632) 1.632 1.396 ( 0.000 0.000 0.140) 0.140 1.407 ( 0.000 0.000 -2.054) 2.054 1.463 ( 0.000 0.000 3.719) 3.719 1.495 ( 0.000 0.000 3.434) 3.434 1.511 ( 0.000 0.000 -0.747) 0.747 1.551 ( 0.000 0.000 -1.590) 1.590 1.617 ( 0.000 0.000 6.708) 6.708 1.763 ( 0.000 0.000 -5.673) 5.673 1.776 ( 0.000 0.000 6.042) 6.042 1.799 ( 0.000 0.000 4.239) 4.239 1.823 ( 0.000 0.000 2.225) 2.225 1.868 ( 0.000 0.000 1.823) 1.823 1.888 ( 0.000 0.000 -2.873) 2.873 1.944 ( 0.000 0.000 -4.896) 4.896 2.226 ( 0.000 0.000 0.438) 0.438 2.270 ( 0.000 0.000 -3.626) 3.626 2.415 ( 0.000 0.000 2.209) 2.209 2.477 ( 0.000 0.000 -3.368) 3.368 2.519 ( 0.000 0.000 2.663) 2.663 2.521 ( 0.000 0.000 1.800) 1.800 2.610 ( 0.000 0.000 3.419) 3.419 2.642 ( 0.000 0.000 9.487) 9.487 2.647 ( 0.000 0.000 -2.903) 2.903 2.673 ( 0.000 0.000 -4.974) 4.974 2.694 ( 0.000 0.000 -4.206) 4.206 2.855 ( 0.000 0.000 -9.945) 9.945 3.142 ( 0.000 0.000 4.044) 4.044 3.151 ( 0.000 0.000 2.070) 2.070 3.152 ( 0.000 0.000 1.944) 1.944 3.223 ( 0.000 0.000 -4.420) 4.420 3.263 ( 0.000 0.000 1.637) 1.637 3.314 ( 0.000 0.000 -2.866) 2.866 3.339 ( 0.000 0.000 -1.455) 1.455 3.384 ( 0.000 0.000 -4.122) 4.122 3.493 ( 0.000 0.000 -0.441) 0.441 3.511 ( 0.000 0.000 -0.622) 0.622 3.523 ( 0.000 0.000 -1.848) 1.848 3.524 ( 0.000 0.000 -3.012) 3.012 3.610 ( 0.000 0.000 0.251) 0.251 3.615 ( 0.000 0.000 -0.408) 0.408 3.623 ( 0.000 0.000 -0.992) 0.992 3.641 ( 0.000 0.000 -2.272) 2.272 3.968 ( 0.000 0.000 0.969) 0.969 3.982 ( 0.000 0.000 -0.335) 0.335 4.011 ( 0.000 0.000 2.310) 2.310 4.050 ( 0.000 0.000 -1.086) 1.086 4.115 ( 0.000 0.000 0.821) 0.821 4.138 ( 0.000 0.000 -1.604) 1.604 4.148 ( 0.000 0.000 1.121) 1.121 4.178 ( 0.000 0.000 -1.289) 1.289 4.192 ( 0.000 0.000 3.078) 3.078 4.212 ( 0.000 0.000 -0.156) 0.156 4.215 ( 0.000 0.000 0.133) 0.133 4.220 ( 0.000 0.000 0.611) 0.611 4.289 ( 0.000 0.000 0.462) 0.462 4.312 ( 0.000 0.000 -1.327) 1.327 4.313 ( 0.000 0.000 -1.488) 1.488 4.317 ( 0.000 0.000 -1.823) 1.823 4.815 ( 0.000 0.000 4.694) 4.694 4.883 ( 0.000 0.000 1.223) 1.223 4.889 ( 0.000 0.000 0.669) 0.669 4.899 ( 0.000 0.000 -3.042) 3.042 5.162 ( 0.000 0.000 2.476) 2.476 5.179 ( 0.000 0.000 0.753) 0.753 5.192 ( 0.000 0.000 -0.553) 0.553 5.208 ( 0.000 0.000 -1.612) 1.612 5.482 ( 0.000 0.000 0.594) 0.594 5.496 ( 0.000 0.000 -0.723) 0.723 5.511 ( 0.000 0.000 0.336) 0.336 5.511 ( 0.000 0.000 0.302) 0.302 5.693 ( 0.000 0.000 1.815) 1.815 5.701 ( 0.000 0.000 1.211) 1.211 5.709 ( 0.000 0.000 0.420) 0.420 5.712 ( 0.000 0.000 0.037) 0.037 6.146 ( 0.000 0.000 2.254) 2.254 6.161 ( 0.000 0.000 -0.338) 0.338 6.167 ( 0.000 0.000 -0.851) 0.851 6.204 ( 0.000 0.000 -3.076) 3.076 6.390 ( 0.000 0.000 1.322) 1.322 6.409 ( 0.000 0.000 -0.184) 0.184 6.428 ( 0.000 0.000 2.443) 2.443 6.453 ( 0.000 0.000 0.425) 0.425 7.015 ( 0.000 0.000 1.356) 1.356 7.030 ( 0.000 0.000 0.542) 0.542 7.042 ( 0.000 0.000 -0.508) 0.508 7.049 ( 0.000 0.000 -1.820) 1.820 7.353 ( 0.000 0.000 1.750) 1.750 7.357 ( 0.000 0.000 0.923) 0.923 7.377 ( 0.000 0.000 -0.891) 0.891 7.389 ( 0.000 0.000 -1.472) 1.472 7.633 ( 0.000 0.000 0.507) 0.507 7.641 ( 0.000 0.000 -0.015) 0.015 7.646 ( 0.000 0.000 -0.388) 0.388 7.651 ( 0.000 0.000 -1.053) 1.053 8.397 ( 0.000 0.000 1.283) 1.283 8.406 ( 0.000 0.000 0.633) 0.633 8.417 ( 0.000 0.000 -0.271) 0.271 8.424 ( 0.000 0.000 -1.126) 1.126 9.284 ( 0.000 0.000 0.793) 0.793 9.285 ( 0.000 0.000 0.513) 0.513 9.289 ( 0.000 0.000 0.154) 0.154 9.293 ( 0.000 0.000 -0.137) 0.137 9.405 ( 0.000 0.000 1.101) 1.101 9.405 ( 0.000 0.000 1.243) 1.243 9.413 ( 0.000 0.000 3.351) 3.351 9.483 ( 0.000 0.000 -2.984) 2.984 10.099 ( 0.000 0.000 -0.225) 0.225 10.103 ( 0.000 0.000 -0.662) 0.662 10.111 ( 0.000 0.000 1.815) 1.815 10.140 ( 0.000 0.000 -1.027) 1.027 10.203 ( 0.000 0.000 0.814) 0.814 10.235 ( 0.000 0.000 -1.783) 1.783 10.273 ( 0.000 0.000 0.334) 0.334 10.275 ( 0.000 0.000 0.097) 0.097 10.909 ( 0.000 0.000 0.755) 0.755 10.914 ( 0.000 0.000 0.185) 0.185 11.014 ( 0.000 0.000 4.952) 4.952 11.124 ( 0.000 0.000 -4.957) 4.957 11.219 ( 0.000 0.000 4.682) 4.682 11.333 ( 0.000 0.000 -5.646) 5.646 11.483 ( 0.000 0.000 -1.390) 1.390 11.505 ( 0.000 0.000 -3.312) 3.312 14.703 ( 0.000 0.000 1.080) 1.080 14.713 ( 0.000 0.000 0.832) 0.832 14.719 ( 0.000 0.000 -0.204) 0.204 14.731 ( 0.000 0.000 -0.784) 0.784 14.733 ( 0.000 0.000 0.326) 0.326 14.738 ( 0.000 0.000 0.307) 0.307 14.744 ( 0.000 0.000 -0.454) 0.454 14.745 ( 0.000 0.000 -0.366) 0.366 ======================= Grid point 55 (22/30) ======================= q-point: ( 0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( 5.511 0.000 1.366) 5.678 0.399 ( 3.799 0.000 -1.458) 4.069 0.425 ( 4.579 0.000 1.806) 4.922 0.440 ( 6.632 0.000 -1.534) 6.807 0.557 ( 1.454 0.000 1.378) 2.003 0.610 ( 0.939 0.000 -3.181) 3.316 0.632 ( 2.973 0.000 2.503) 3.887 0.651 ( -0.433 0.000 0.162) 0.462 0.677 ( 2.066 0.000 -0.792) 2.213 0.697 ( 1.443 0.000 -2.725) 3.084 0.758 ( -0.041 0.000 1.135) 1.136 0.773 ( -1.880 0.000 1.147) 2.202 0.828 ( -0.303 0.000 1.841) 1.866 0.836 ( 0.607 0.000 1.853) 1.950 0.878 ( 2.459 0.000 0.319) 2.480 0.903 ( 0.488 0.000 -2.363) 2.413 0.920 ( 5.504 0.000 1.376) 5.673 0.927 ( 0.124 0.000 -0.327) 0.349 0.955 ( 3.112 0.000 1.714) 3.553 0.961 ( 3.147 0.000 2.101) 3.784 0.998 ( 3.472 0.000 -0.467) 3.503 1.002 ( 3.916 0.000 -0.251) 3.924 1.050 ( -0.844 0.000 0.198) 0.867 1.070 ( -1.253 0.000 -1.974) 2.339 1.098 ( 0.309 0.000 1.045) 1.090 1.123 ( 0.103 0.000 -0.814) 0.821 1.130 ( -0.107 0.000 0.522) 0.533 1.145 ( 0.024 0.000 -0.467) 0.467 1.159 ( 2.053 0.000 -0.233) 2.066 1.162 ( 0.541 0.000 -0.287) 0.613 1.175 ( 1.979 0.000 0.653) 2.084 1.185 ( 2.566 0.000 -0.299) 2.584 1.275 ( -0.670 0.000 1.208) 1.382 1.291 ( -0.419 0.000 0.443) 0.610 1.331 ( 1.711 0.000 2.100) 2.709 1.354 ( 0.356 0.000 0.476) 0.594 1.372 ( 0.590 0.000 0.950) 1.118 1.383 ( -1.866 0.000 0.200) 1.876 1.404 ( -0.095 0.000 -0.250) 0.267 1.408 ( 0.828 0.000 -0.393) 0.916 1.488 ( 2.448 0.000 2.041) 3.187 1.497 ( 0.605 0.000 1.245) 1.384 1.519 ( 1.622 0.000 2.988) 3.400 1.561 ( 1.092 0.000 -0.974) 1.464 1.640 ( 1.899 0.000 4.008) 4.435 1.725 ( -3.130 0.000 3.422) 4.638 1.736 ( -2.092 0.000 -2.697) 3.413 1.753 ( -3.484 0.000 2.314) 4.183 1.904 ( 7.472 0.000 3.654) 8.317 1.976 ( 10.322 0.000 0.075) 10.322 2.022 ( 11.635 0.000 -2.473) 11.895 2.083 ( 10.585 0.000 -4.985) 11.700 2.317 ( 7.514 0.000 -0.706) 7.548 2.319 ( 4.662 0.000 -1.227) 4.821 2.464 ( 3.696 0.000 1.508) 3.992 2.478 ( -1.851 0.000 1.765) 2.558 2.536 ( 1.416 0.000 2.302) 2.703 2.554 ( 4.259 0.000 -0.812) 4.336 2.598 ( -0.659 0.000 5.550) 5.589 2.647 ( 2.916 0.000 -2.835) 4.067 2.662 ( 3.822 0.000 -2.494) 4.564 2.711 ( 8.232 0.000 2.386) 8.571 2.726 ( -5.851 0.000 -3.794) 6.973 2.760 ( 4.142 0.000 -2.073) 4.632 3.115 ( -0.565 0.000 2.538) 2.600 3.139 ( 0.258 0.000 2.951) 2.962 3.155 ( -1.623 0.000 -0.250) 1.642 3.183 ( -1.637 0.000 -3.564) 3.923 3.238 ( -3.604 0.000 1.093) 3.767 3.269 ( -0.259 0.000 0.684) 0.732 3.316 ( -3.638 0.000 -1.930) 4.118 3.343 ( -2.656 0.000 -4.747) 5.440 3.507 ( 1.397 0.000 0.211) 1.413 3.539 ( 2.821 0.000 -2.783) 3.962 3.582 ( -0.305 0.000 0.061) 0.312 3.601 ( 0.531 0.000 -2.332) 2.392 3.611 ( 7.212 0.000 0.558) 7.234 3.635 ( 6.035 0.000 -1.029) 6.122 3.645 ( 1.864 0.000 0.586) 1.953 3.683 ( 3.070 0.000 -1.996) 3.662 3.864 ( -7.500 0.000 1.476) 7.644 3.893 ( -7.364 0.000 -1.062) 7.440 3.898 ( -8.324 0.000 2.086) 8.581 3.934 ( -8.090 0.000 -1.066) 8.160 4.144 ( 0.886 0.000 -0.313) 0.940 4.144 ( -0.682 0.000 -0.574) 0.891 4.181 ( 0.115 0.000 -0.498) 0.511 4.182 ( -1.088 0.000 -0.588) 1.237 4.217 ( 2.041 0.000 2.320) 3.090 4.220 ( 0.873 0.000 1.921) 2.110 4.263 ( 3.604 0.000 -0.150) 3.607 4.271 ( 3.910 0.000 -1.164) 4.080 4.299 ( -0.241 0.000 -0.242) 0.341 4.301 ( 1.361 0.000 0.379) 1.413 4.323 ( 0.696 0.000 -1.827) 1.955 4.334 ( 1.597 0.000 -2.113) 2.648 4.793 ( -2.137 0.000 4.504) 4.985 4.849 ( -3.078 0.000 1.501) 3.424 4.860 ( -2.487 0.000 0.449) 2.527 4.876 ( -2.290 0.000 -3.039) 3.805 5.204 ( 4.039 0.000 1.946) 4.483 5.228 ( 4.116 0.000 0.626) 4.164 5.256 ( 4.696 0.000 -1.762) 5.015 5.265 ( 3.569 0.000 -3.592) 5.064 5.442 ( -4.084 0.000 1.094) 4.228 5.464 ( -3.409 0.000 -0.909) 3.528 5.474 ( -3.481 0.000 0.404) 3.504 5.478 ( -3.622 0.000 0.134) 3.625 5.652 ( -4.136 0.000 1.545) 4.415 5.664 ( -3.792 0.000 1.114) 3.952 5.671 ( -4.011 0.000 -0.015) 4.011 5.675 ( -3.731 0.000 0.252) 3.740 6.213 ( 4.921 0.000 1.550) 5.160 6.234 ( 5.419 0.000 0.684) 5.462 6.258 ( 4.082 0.000 -2.715) 4.903 6.273 ( 5.218 0.000 -2.797) 5.920 6.374 ( -1.419 0.000 1.701) 2.215 6.401 ( -0.302 0.000 -0.778) 0.835 6.402 ( -2.073 0.000 1.866) 2.789 6.435 ( -1.218 0.000 -1.293) 1.776 7.052 ( 4.178 0.000 1.407) 4.409 7.072 ( 4.455 0.000 0.093) 4.456 7.093 ( 5.278 0.000 -1.027) 5.377 7.097 ( 4.806 0.000 -1.974) 5.196 7.418 ( 6.185 0.000 1.423) 6.347 7.419 ( 5.929 0.000 0.961) 6.006 7.444 ( 6.199 0.000 -0.829) 6.254 7.451 ( 5.946 0.000 -1.218) 6.070 7.915 ( 23.275 0.000 2.929) 23.459 7.932 ( 25.027 0.000 -0.257) 25.028 7.932 ( 25.633 0.000 -0.539) 25.639 8.032 ( 30.770 0.000 -8.867) 32.022 8.414 ( 1.944 0.000 1.306) 2.342 8.426 ( 2.182 0.000 0.074) 2.183 8.426 ( 1.236 0.000 0.100) 1.240 8.442 ( 1.877 0.000 -1.209) 2.233 9.292 ( 1.130 0.000 0.604) 1.282 9.294 ( 0.591 0.000 0.638) 0.869 9.303 ( 1.575 0.000 -0.256) 1.596 9.306 ( 2.275 0.000 -0.249) 2.288 9.364 ( -3.027 0.000 1.133) 3.232 9.371 ( -2.569 0.000 1.888) 3.189 9.375 ( -2.519 0.000 1.303) 2.836 9.436 ( -2.574 0.000 -3.389) 4.255 10.117 ( 1.612 0.000 0.031) 1.612 10.122 ( 1.341 0.000 -0.467) 1.420 10.147 ( 2.195 0.000 0.190) 2.204 10.160 ( 1.761 0.000 -0.781) 1.927 10.218 ( 1.659 0.000 1.557) 2.275 10.245 ( 0.618 0.000 -0.814) 1.022 10.287 ( 1.009 0.000 0.702) 1.229 10.302 ( 2.089 0.000 -0.688) 2.200 10.876 ( -3.253 0.000 0.857) 3.364 10.888 ( -2.494 0.000 -0.428) 2.531 10.956 ( -5.465 0.000 4.054) 6.805 11.039 ( -7.451 0.000 -3.150) 8.089 11.112 ( -10.608 0.000 4.373) 11.474 11.218 ( -11.378 0.000 -5.241) 12.527 11.336 ( -14.266 0.000 -0.881) 14.293 11.357 ( -14.274 0.000 -2.707) 14.529 14.697 ( -0.516 0.000 1.047) 1.168 14.711 ( -0.227 0.000 0.719) 0.754 14.714 ( -0.477 0.000 -0.232) 0.530 14.720 ( -1.142 0.000 -0.125) 1.149 14.728 ( -0.457 0.000 0.350) 0.575 14.728 ( -0.860 0.000 0.133) 0.870 14.734 ( -0.609 0.000 -0.481) 0.776 14.738 ( -0.572 0.000 -0.396) 0.695 ======================= Grid point 56 (23/30) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( 4.381 0.000 0.046) 4.381 0.472 ( 2.960 0.000 -2.661) 3.980 0.551 ( 6.025 0.000 0.558) 6.050 0.557 ( 4.321 0.000 -0.309) 4.333 0.630 ( 5.226 0.000 0.935) 5.309 0.667 ( 4.360 0.000 -2.441) 4.996 0.668 ( -0.271 0.000 2.358) 2.373 0.696 ( 4.407 0.000 0.348) 4.420 0.710 ( 3.083 0.000 1.536) 3.444 0.743 ( 2.733 0.000 -1.310) 3.031 0.774 ( 2.744 0.000 -0.810) 2.861 0.775 ( 2.845 0.000 0.289) 2.860 0.835 ( 1.317 0.000 1.168) 1.760 0.851 ( 0.756 0.000 0.730) 1.051 0.889 ( -1.711 0.000 -0.082) 1.713 0.901 ( -0.963 0.000 -0.781) 1.240 0.922 ( 0.533 0.000 0.213) 0.574 0.940 ( 0.988 0.000 -1.161) 1.524 1.001 ( 1.553 0.000 3.328) 3.673 1.025 ( 1.700 0.000 0.892) 1.919 1.051 ( -0.474 0.000 -1.415) 1.492 1.061 ( 1.064 0.000 -1.157) 1.572 1.077 ( 3.512 0.000 -0.200) 3.518 1.084 ( 4.586 0.000 0.056) 4.586 1.114 ( 1.481 0.000 -0.411) 1.537 1.119 ( -0.793 0.000 -0.647) 1.024 1.133 ( 0.746 0.000 0.641) 0.983 1.144 ( 0.563 0.000 1.264) 1.383 1.166 ( 0.412 0.000 0.865) 0.958 1.188 ( 0.450 0.000 -0.649) 0.790 1.214 ( -0.022 0.000 0.406) 0.406 1.227 ( 1.979 0.000 -0.587) 2.065 1.253 ( -1.381 0.000 0.680) 1.539 1.278 ( 0.170 0.000 -0.446) 0.477 1.325 ( -2.030 0.000 0.586) 2.113 1.331 ( -2.082 0.000 -0.223) 2.094 1.378 ( -0.531 0.000 1.685) 1.767 1.381 ( 1.131 0.000 1.275) 1.704 1.403 ( -1.044 0.000 -0.587) 1.198 1.409 ( 0.493 0.000 -1.113) 1.217 1.537 ( 2.976 0.000 2.689) 4.011 1.548 ( 3.164 0.000 2.268) 3.893 1.571 ( 2.911 0.000 2.662) 3.944 1.591 ( 1.753 0.000 0.857) 1.952 1.671 ( 0.726 0.000 2.013) 2.140 1.680 ( -1.096 0.000 2.123) 2.389 1.697 ( -1.822 0.000 1.086) 2.121 1.710 ( -0.910 0.000 -1.186) 1.495 2.075 ( 9.139 0.000 5.135) 10.483 2.191 ( 9.799 0.000 -2.465) 10.104 2.236 ( 8.576 0.000 -3.949) 9.441 2.238 ( 4.852 0.000 -1.059) 4.966 2.422 ( 4.927 0.000 0.638) 4.968 2.432 ( 1.793 0.000 2.039) 2.715 2.444 ( 1.805 0.000 1.384) 2.274 2.480 ( 0.080 0.000 -0.248) 0.260 2.604 ( 0.516 0.000 0.486) 0.709 2.607 ( 1.802 0.000 -0.615) 1.904 2.626 ( 2.623 0.000 2.005) 3.302 2.643 ( 4.699 0.000 -0.354) 4.712 2.852 ( 10.144 0.000 0.266) 10.147 2.867 ( 8.031 0.000 0.550) 8.050 2.914 ( 5.537 0.000 -1.121) 5.650 2.918 ( 5.717 0.000 -1.993) 6.055 3.155 ( 6.959 0.000 1.060) 7.039 3.186 ( 8.888 0.000 1.190) 8.967 3.190 ( 3.750 0.000 1.126) 3.916 3.206 ( 6.485 0.000 -2.463) 6.937 3.221 ( 4.802 0.000 2.600) 5.460 3.263 ( 1.362 0.000 -3.058) 3.348 3.264 ( 0.603 0.000 -2.870) 2.932 3.323 ( 2.296 0.000 -5.254) 5.734 3.512 ( -1.771 0.000 1.310) 2.202 3.542 ( -3.234 0.000 -1.178) 3.442 3.558 ( -2.058 0.000 0.485) 2.114 3.571 ( -3.075 0.000 -0.860) 3.193 3.697 ( -3.948 0.000 0.321) 3.961 3.707 ( -1.110 0.000 -0.440) 1.194 3.728 ( -4.309 0.000 1.657) 4.616 3.747 ( 0.337 0.000 0.500) 0.603 3.785 ( -1.893 0.000 0.486) 1.955 3.793 ( 6.287 0.000 1.075) 6.378 3.818 ( 7.878 0.000 -1.025) 7.944 3.825 ( 7.291 0.000 -2.557) 7.727 4.116 ( -1.483 0.000 -0.335) 1.520 4.126 ( -1.536 0.000 -1.285) 2.002 4.147 ( -1.819 0.000 0.177) 1.828 4.156 ( -1.448 0.000 -0.697) 1.607 4.270 ( 2.770 0.000 1.327) 3.072 4.279 ( 2.848 0.000 1.107) 3.056 4.307 ( 1.286 0.000 0.687) 1.458 4.310 ( -0.021 0.000 0.116) 0.117 4.319 ( 0.893 0.000 -0.536) 1.042 4.325 ( 1.654 0.000 0.594) 1.758 4.355 ( 3.609 0.000 -2.269) 4.263 4.368 ( 2.477 0.000 -2.607) 3.597 4.736 ( -3.535 0.000 3.813) 5.200 4.774 ( -4.400 0.000 1.486) 4.644 4.799 ( -3.777 0.000 -0.182) 3.782 4.814 ( -3.904 0.000 -2.637) 4.711 5.274 ( -1.809 0.000 0.680) 1.932 5.301 ( -2.721 0.000 -1.467) 3.091 5.307 ( 2.635 0.000 0.628) 2.709 5.312 ( -7.147 0.000 1.536) 7.310 5.333 ( -1.244 0.000 -0.708) 1.432 5.339 ( -9.950 0.000 -0.814) 9.983 5.364 ( -2.874 0.000 -0.890) 3.008 5.377 ( -4.014 0.000 -1.502) 4.286 5.550 ( -5.004 0.000 1.400) 5.197 5.571 ( -5.306 0.000 0.291) 5.314 5.572 ( -5.669 0.000 0.471) 5.688 5.574 ( -4.461 0.000 -0.422) 4.481 6.287 ( 2.243 0.000 1.198) 2.543 6.312 ( 1.610 0.000 -0.996) 1.893 6.316 ( 2.423 0.000 0.514) 2.477 6.322 ( 0.993 0.000 0.010) 0.993 6.349 ( -0.659 0.000 2.571) 2.654 6.369 ( -0.832 0.000 1.236) 1.490 6.408 ( -0.562 0.000 -2.517) 2.579 6.418 ( 0.377 0.000 -3.568) 3.588 7.178 ( 8.277 0.000 1.104) 8.350 7.199 ( 7.963 0.000 -0.056) 7.963 7.222 ( 7.460 0.000 -1.437) 7.597 7.232 ( 8.142 0.000 -1.694) 8.316 7.554 ( 6.407 0.000 0.980) 6.482 7.556 ( 6.362 0.000 1.026) 6.444 7.581 ( 6.261 0.000 -0.769) 6.308 7.582 ( 5.855 0.000 -0.715) 5.899 8.371 ( 18.283 0.000 4.662) 18.868 8.388 ( 12.702 0.000 0.422) 12.709 8.403 ( 16.405 0.000 -0.380) 16.409 8.473 ( 10.767 0.000 -1.638) 10.890 8.478 ( 4.560 0.000 0.221) 4.566 8.478 ( 7.074 0.000 -0.331) 7.082 8.512 ( 6.487 0.000 0.100) 6.487 8.551 ( 10.674 0.000 -5.432) 11.977 9.305 ( 1.579 0.000 0.589) 1.685 9.311 ( 1.951 0.000 0.079) 1.953 9.323 ( 1.072 0.000 0.870) 1.380 9.327 ( 0.831 0.000 0.545) 0.994 9.408 ( 8.321 0.000 2.874) 8.804 9.425 ( 10.837 0.000 -0.463) 10.847 9.430 ( 9.950 0.000 -0.594) 9.968 9.514 ( 10.833 0.000 -7.357) 13.095 10.143 ( 0.759 0.000 0.449) 0.881 10.151 ( 1.537 0.000 0.258) 1.559 10.171 ( 0.210 0.000 0.532) 0.572 10.194 ( 0.877 0.000 -0.951) 1.293 10.243 ( 0.444 0.000 0.483) 0.656 10.245 ( -0.313 0.000 0.209) 0.376 10.289 ( -1.032 0.000 1.821) 2.093 10.334 ( 1.071 0.000 -2.405) 2.633 10.782 ( -6.977 0.000 0.898) 7.034 10.800 ( -11.612 0.000 0.657) 11.631 10.819 ( -8.647 0.000 1.989) 8.873 10.835 ( -11.899 0.000 2.160) 12.094 10.883 ( -8.088 0.000 -2.309) 8.412 10.906 ( -19.174 0.000 -4.019) 19.591 10.969 ( -21.056 0.000 0.335) 21.059 10.996 ( -20.378 0.000 -1.952) 20.471 14.686 ( -0.509 0.000 0.860) 0.999 14.696 ( -0.982 0.000 0.530) 1.116 14.703 ( -0.639 0.000 0.108) 0.648 14.703 ( -0.620 0.000 -0.559) 0.835 14.711 ( -0.695 0.000 0.437) 0.821 14.719 ( -0.456 0.000 0.274) 0.532 14.724 ( -0.474 0.000 -0.643) 0.798 14.724 ( -0.719 0.000 -0.212) 0.749 ======================= Grid point 57 (24/30) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 3.804 0.000 0.123) 3.806 0.532 ( 3.647 0.000 -1.632) 3.996 0.628 ( -0.056 0.000 0.522) 0.525 0.632 ( 2.768 0.000 -0.101) 2.770 0.672 ( 2.379 0.000 0.598) 2.453 0.703 ( -0.474 0.000 -1.750) 1.813 0.708 ( 2.209 0.000 0.939) 2.401 0.752 ( 2.008 0.000 -2.800) 3.445 0.781 ( 2.857 0.000 2.560) 3.836 0.817 ( 0.549 0.000 -1.043) 1.179 0.819 ( 1.436 0.000 2.081) 2.529 0.829 ( 3.332 0.000 1.231) 3.552 0.858 ( 0.555 0.000 -0.501) 0.748 0.878 ( -0.302 0.000 -1.829) 1.853 0.884 ( 1.629 0.000 -0.062) 1.630 0.895 ( 1.242 0.000 -0.929) 1.551 0.964 ( 4.349 0.000 0.970) 4.456 0.993 ( 4.134 0.000 -1.580) 4.426 1.035 ( 1.977 0.000 3.141) 3.712 1.052 ( 1.315 0.000 -0.212) 1.332 1.056 ( 2.710 0.000 -0.206) 2.718 1.081 ( 0.838 0.000 -0.658) 1.066 1.105 ( -0.425 0.000 -0.610) 0.743 1.107 ( 0.721 0.000 -1.736) 1.880 1.134 ( -0.943 0.000 1.148) 1.485 1.143 ( -0.292 0.000 0.449) 0.535 1.162 ( 1.804 0.000 -0.162) 1.811 1.171 ( 1.056 0.000 -0.873) 1.370 1.178 ( -1.102 0.000 0.432) 1.184 1.201 ( 2.430 0.000 -0.277) 2.446 1.218 ( 1.317 0.000 1.188) 1.774 1.223 ( 0.268 0.000 1.593) 1.616 1.246 ( -1.510 0.000 -0.442) 1.573 1.286 ( -0.340 0.000 -2.232) 2.258 1.306 ( 1.114 0.000 0.906) 1.436 1.313 ( 2.035 0.000 0.320) 2.060 1.353 ( -2.069 0.000 1.465) 2.535 1.376 ( -1.306 0.000 -0.170) 1.317 1.386 ( -1.000 0.000 0.210) 1.021 1.411 ( -0.586 0.000 -1.483) 1.595 1.590 ( 2.208 0.000 3.010) 3.733 1.595 ( 1.559 0.000 2.508) 2.953 1.618 ( 1.684 0.000 1.909) 2.546 1.628 ( 1.886 0.000 1.088) 2.177 1.660 ( -0.873 0.000 1.504) 1.740 1.663 ( -1.057 0.000 1.583) 1.903 1.682 ( -0.700 0.000 1.702) 1.840 1.693 ( -0.881 0.000 0.617) 1.075 2.247 ( 7.910 0.000 5.464) 9.614 2.316 ( 3.622 0.000 1.724) 4.011 2.345 ( 5.923 0.000 -1.428) 6.093 2.370 ( 5.230 0.000 -4.443) 6.862 2.453 ( 1.606 0.000 3.272) 3.645 2.490 ( 2.251 0.000 0.541) 2.315 2.499 ( 1.617 0.000 0.755) 1.784 2.511 ( 2.157 0.000 -1.434) 2.590 2.640 ( 3.837 0.000 0.664) 3.894 2.656 ( 3.255 0.000 -0.936) 3.387 2.689 ( 3.116 0.000 0.936) 3.254 2.722 ( 3.238 0.000 -1.958) 3.784 2.863 ( -4.991 0.000 -0.249) 4.998 2.865 ( -5.233 0.000 1.122) 5.352 2.879 ( -4.826 0.000 -1.208) 4.975 2.904 ( -5.207 0.000 -2.326) 5.703 3.239 ( 2.695 0.000 1.704) 3.188 3.247 ( 3.429 0.000 0.436) 3.456 3.269 ( 3.237 0.000 -1.349) 3.507 3.302 ( 2.502 0.000 -3.465) 4.275 3.413 ( 1.256 0.000 0.053) 1.257 3.413 ( 2.969 0.000 0.848) 3.088 3.434 ( -3.678 0.000 -0.154) 3.681 3.445 ( 0.580 0.000 0.113) 0.591 3.463 ( 7.059 0.000 0.287) 7.065 3.471 ( 3.360 0.000 -0.989) 3.502 3.516 ( 2.309 0.000 -1.506) 2.757 3.521 ( 1.439 0.000 -2.258) 2.678 3.624 ( -2.679 0.000 -0.190) 2.685 3.635 ( -1.709 0.000 -0.852) 1.910 3.650 ( -4.031 0.000 0.185) 4.035 3.658 ( -2.526 0.000 -0.936) 2.694 4.032 ( 19.871 0.000 1.689) 19.942 4.060 ( 14.044 0.000 -0.308) 14.048 4.066 ( 16.094 0.000 0.725) 16.110 4.072 ( 15.885 0.000 0.162) 15.885 4.106 ( 1.085 0.000 -0.250) 1.113 4.116 ( 0.861 0.000 -1.010) 1.327 4.146 ( 5.435 0.000 -0.272) 5.441 4.163 ( 5.415 0.000 -1.297) 5.568 4.256 ( -2.960 0.000 1.084) 3.152 4.258 ( -2.521 0.000 0.338) 2.543 4.264 ( -3.217 0.000 0.435) 3.246 4.285 ( -1.964 0.000 -0.707) 2.087 4.417 ( 7.215 0.000 0.675) 7.247 4.435 ( 8.016 0.000 -0.501) 8.032 4.461 ( 6.664 0.000 -1.191) 6.770 4.469 ( 7.377 0.000 -1.609) 7.550 4.655 ( -4.738 0.000 2.468) 5.342 4.674 ( -6.083 0.000 0.756) 6.130 4.703 ( -6.285 0.000 -0.129) 6.286 4.722 ( -5.545 0.000 -1.717) 5.804 5.007 ( -18.895 0.000 1.986) 18.999 5.040 ( -18.615 0.000 0.173) 18.616 5.044 ( -17.855 0.000 0.250) 17.857 5.051 ( -18.643 0.000 -1.420) 18.698 5.362 ( 2.258 0.000 0.978) 2.461 5.375 ( 2.775 0.000 -0.089) 2.776 5.391 ( 1.608 0.000 -0.716) 1.760 5.407 ( 2.071 0.000 -2.136) 2.975 5.482 ( -2.193 0.000 0.791) 2.332 5.485 ( -3.097 0.000 0.789) 3.196 5.488 ( -2.802 0.000 -0.056) 2.803 5.506 ( -2.505 0.000 -0.887) 2.657 6.307 ( 0.311 0.000 1.154) 1.196 6.322 ( -0.624 0.000 2.495) 2.572 6.325 ( 0.692 0.000 -0.363) 0.782 6.361 ( 2.296 0.000 -0.418) 2.333 6.363 ( 1.155 0.000 -0.176) 1.169 6.372 ( 0.599 0.000 1.909) 2.001 6.380 ( -1.691 0.000 -2.269) 2.830 6.425 ( -0.345 0.000 -2.886) 2.906 7.360 ( 9.669 0.000 0.349) 9.676 7.370 ( 8.996 0.000 -0.011) 8.996 7.380 ( 8.279 0.000 -0.585) 8.300 7.394 ( 8.026 0.000 -1.365) 8.141 7.618 ( -0.510 0.000 0.550) 0.750 7.619 ( -0.519 0.000 0.620) 0.808 7.633 ( -1.206 0.000 -0.232) 1.228 7.638 ( -1.067 0.000 -0.579) 1.214 8.525 ( 4.852 0.000 0.866) 4.929 8.543 ( 4.154 0.000 -0.500) 4.184 8.555 ( 3.664 0.000 0.461) 3.693 8.560 ( 3.561 0.000 0.092) 3.563 8.608 ( 4.795 0.000 1.728) 5.097 8.647 ( 3.080 0.000 -0.204) 3.087 8.651 ( 3.287 0.000 0.530) 3.330 8.658 ( 1.141 0.000 -1.446) 1.842 9.430 ( 11.194 0.000 1.068) 11.245 9.432 ( 11.948 0.000 0.989) 11.989 9.449 ( 12.261 0.000 -0.632) 12.277 9.451 ( 12.136 0.000 -0.598) 12.151 9.647 ( 12.973 0.000 3.609) 13.466 9.693 ( 12.607 0.000 -0.254) 12.610 9.695 ( 13.010 0.000 -0.215) 13.011 9.749 ( 9.797 0.000 -5.572) 11.270 10.127 ( -3.317 0.000 0.734) 3.397 10.138 ( -3.520 0.000 0.243) 3.528 10.151 ( -1.983 0.000 0.197) 1.992 10.160 ( -3.580 0.000 -0.066) 3.580 10.235 ( -4.173 0.000 2.189) 4.713 10.269 ( 1.079 0.000 -0.523) 1.199 10.269 ( -1.825 0.000 2.058) 2.750 10.344 ( -3.792 0.000 -4.106) 5.589 10.464 ( -12.286 0.000 1.881) 12.430 10.481 ( -19.760 0.000 1.242) 19.799 10.523 ( -11.725 0.000 -3.263) 12.170 10.540 ( -14.991 0.000 -3.615) 15.421 10.657 ( -9.353 0.000 3.649) 10.040 10.679 ( -9.424 0.000 2.020) 9.638 10.729 ( -8.739 0.000 -2.347) 9.049 10.739 ( -7.740 0.000 -3.563) 8.521 14.679 ( -0.204 0.000 0.578) 0.613 14.684 ( -0.299 0.000 0.237) 0.381 14.688 ( -0.691 0.000 -0.018) 0.691 14.691 ( -0.538 0.000 -0.473) 0.716 14.704 ( -0.134 0.000 0.549) 0.565 14.712 ( -0.530 0.000 0.050) 0.533 14.712 ( -0.184 0.000 0.014) 0.184 14.716 ( -0.344 0.000 -0.542) 0.642 ======================= Grid point 58 (25/30) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( -3.359 0.000 0.494) 3.395 0.586 ( 3.359 0.000 0.494) 3.395 0.610 ( -3.706 0.000 -1.326) 3.936 0.610 ( 3.706 0.000 -1.326) 3.936 0.716 ( -1.243 0.000 0.476) 1.331 0.716 ( 1.243 0.000 0.476) 1.331 0.739 ( -2.885 0.000 -1.706) 3.352 0.739 ( 2.885 0.000 -1.706) 3.352 0.820 ( -1.378 0.000 2.198) 2.594 0.820 ( 1.378 0.000 2.198) 2.594 0.833 ( -1.597 0.000 0.687) 1.739 0.833 ( 1.597 0.000 0.687) 1.739 0.888 ( -0.831 0.000 -0.838) 1.180 0.888 ( 0.831 0.000 -0.838) 1.180 0.893 ( -1.440 0.000 -1.316) 1.951 0.893 ( 1.440 0.000 -1.316) 1.951 1.039 ( -1.846 0.000 1.510) 2.385 1.039 ( 1.846 0.000 1.510) 2.385 1.066 ( -2.702 0.000 -1.173) 2.945 1.066 ( 2.702 0.000 -1.173) 2.945 1.105 ( -1.194 0.000 -0.120) 1.200 1.105 ( 1.194 0.000 -0.120) 1.200 1.107 ( -1.817 0.000 0.417) 1.864 1.107 ( 1.817 0.000 0.417) 1.864 1.128 ( -2.726 0.000 0.088) 2.727 1.128 ( 2.726 0.000 0.088) 2.727 1.158 ( -3.707 0.000 -1.731) 4.091 1.158 ( 3.707 0.000 -1.731) 4.091 1.201 ( -1.173 0.000 0.203) 1.190 1.201 ( 1.173 0.000 0.203) 1.190 1.203 ( -1.994 0.000 0.010) 1.994 1.203 ( 1.994 0.000 0.010) 1.994 1.295 ( -3.695 0.000 2.000) 4.202 1.295 ( 3.695 0.000 2.000) 4.202 1.324 ( -1.516 0.000 0.130) 1.521 1.324 ( 1.516 0.000 0.130) 1.521 1.356 ( -0.475 0.000 -0.053) 0.478 1.356 ( 0.475 0.000 -0.053) 0.478 1.375 ( -3.026 0.000 -1.063) 3.207 1.375 ( 3.026 0.000 -1.063) 3.207 1.624 ( -1.123 0.000 1.511) 1.883 1.624 ( 1.123 0.000 1.511) 1.883 1.624 ( -1.634 0.000 1.476) 2.202 1.624 ( 1.634 0.000 1.476) 2.202 1.661 ( -1.054 0.000 2.374) 2.598 1.661 ( 1.054 0.000 2.374) 2.598 1.671 ( -1.396 0.000 1.610) 2.131 1.671 ( 1.396 0.000 1.610) 2.131 2.351 ( -1.614 0.000 4.012) 4.324 2.351 ( 1.614 0.000 4.012) 4.324 2.418 ( -0.919 0.000 -1.765) 1.990 2.418 ( 0.919 0.000 -1.765) 1.990 2.488 ( -2.101 0.000 2.038) 2.927 2.488 ( 2.101 0.000 2.038) 2.927 2.523 ( -0.820 0.000 -0.891) 1.211 2.523 ( 0.820 0.000 -0.891) 1.211 2.741 ( -5.170 0.000 0.117) 5.171 2.741 ( 5.170 0.000 0.117) 5.171 2.745 ( -5.784 0.000 -0.160) 5.786 2.745 ( 5.784 0.000 -0.160) 5.786 2.782 ( -5.171 0.000 -1.520) 5.390 2.782 ( 5.171 0.000 -1.520) 5.390 2.789 ( -3.897 0.000 -1.602) 4.213 2.789 ( 3.897 0.000 -1.602) 4.213 3.306 ( -3.199 0.000 1.648) 3.599 3.306 ( 3.199 0.000 1.648) 3.599 3.323 ( -3.895 0.000 0.055) 3.895 3.323 ( 3.895 0.000 0.055) 3.895 3.363 ( -2.485 0.000 -0.625) 2.562 3.363 ( 2.485 0.000 -0.625) 2.562 3.381 ( -3.869 0.000 -1.912) 4.315 3.381 ( 3.869 0.000 -1.912) 4.315 3.540 ( -1.441 0.000 -0.064) 1.442 3.540 ( 1.441 0.000 -0.064) 1.442 3.562 ( -1.128 0.000 -1.793) 2.118 3.562 ( 1.128 0.000 -1.793) 2.118 3.609 ( -0.597 0.000 -0.111) 0.607 3.609 ( 0.597 0.000 -0.111) 0.607 3.624 ( -0.730 0.000 -1.455) 1.628 3.624 ( 0.730 0.000 -1.455) 1.628 4.140 ( -0.470 0.000 0.276) 0.545 4.140 ( 0.470 0.000 0.276) 0.545 4.150 ( -1.991 0.000 -0.633) 2.089 4.150 ( 1.991 0.000 -0.633) 2.089 4.186 ( -0.757 0.000 0.488) 0.901 4.186 ( 0.757 0.000 0.488) 0.901 4.189 ( -1.343 0.000 0.272) 1.370 4.189 ( 1.343 0.000 0.272) 1.370 4.463 ( -7.277 0.000 0.666) 7.307 4.463 ( 7.277 0.000 0.666) 7.307 4.471 ( -10.851 0.000 0.019) 10.851 4.471 ( 10.851 0.000 0.019) 10.851 4.511 ( -12.192 0.000 -0.073) 12.193 4.511 ( 12.192 0.000 -0.073) 12.193 4.522 ( -8.659 0.000 -1.012) 8.718 4.522 ( 8.659 0.000 -1.012) 8.718 4.614 ( -10.848 0.000 1.312) 10.927 4.614 ( 10.848 0.000 1.312) 10.927 4.634 ( -5.707 0.000 -0.313) 5.716 4.634 ( 5.707 0.000 -0.313) 5.716 4.701 ( -9.480 0.000 -0.165) 9.482 4.701 ( 9.480 0.000 -0.165) 9.482 4.702 ( -4.509 0.000 -0.462) 4.532 4.702 ( 4.509 0.000 -0.462) 4.532 5.398 ( -1.147 0.000 0.822) 1.411 5.398 ( 1.147 0.000 0.822) 1.411 5.416 ( -1.298 0.000 -0.740) 1.494 5.416 ( 1.298 0.000 -0.740) 1.494 5.456 ( -0.316 0.000 0.404) 0.513 5.456 ( 0.316 0.000 0.404) 0.513 5.470 ( -1.036 0.000 -0.948) 1.405 5.470 ( 1.036 0.000 -0.948) 1.405 6.312 ( -0.345 0.000 1.773) 1.806 6.312 ( 0.345 0.000 1.773) 1.806 6.346 ( -1.463 0.000 -1.221) 1.906 6.346 ( 1.463 0.000 -1.221) 1.906 6.377 ( -0.188 0.000 0.895) 0.915 6.377 ( 0.188 0.000 0.895) 0.915 6.403 ( -1.741 0.000 -1.523) 2.313 6.403 ( 1.741 0.000 -1.523) 2.313 7.515 ( -0.214 0.000 -0.164) 0.270 7.515 ( 0.214 0.000 -0.164) 0.270 7.518 ( -1.039 0.000 -0.472) 1.142 7.518 ( 1.039 0.000 -0.472) 1.142 7.561 ( -0.655 0.000 0.209) 0.688 7.561 ( 0.655 0.000 0.209) 0.688 7.565 ( -0.781 0.000 -0.124) 0.791 7.565 ( 0.781 0.000 -0.124) 0.791 8.588 ( -1.179 0.000 0.021) 1.179 8.588 ( 1.179 0.000 0.021) 1.179 8.588 ( -0.395 0.000 -0.014) 0.395 8.588 ( 0.395 0.000 -0.014) 0.395 8.659 ( -1.344 0.000 0.531) 1.445 8.659 ( 1.344 0.000 0.531) 1.445 8.661 ( -0.248 0.000 0.380) 0.454 8.661 ( 0.248 0.000 0.380) 0.454 9.699 ( -6.859 0.000 1.357) 6.992 9.699 ( 6.859 0.000 1.357) 6.992 9.719 ( -7.775 0.000 0.006) 7.775 9.719 ( 7.775 0.000 0.006) 7.775 9.742 ( -5.801 0.000 0.452) 5.818 9.742 ( 5.801 0.000 0.452) 5.818 9.749 ( -7.651 0.000 -0.657) 7.679 9.749 ( 7.651 0.000 -0.657) 7.679 10.071 ( -2.472 0.000 1.407) 2.844 10.071 ( 2.472 0.000 1.407) 2.844 10.107 ( -5.339 0.000 -1.809) 5.638 10.107 ( 5.339 0.000 -1.809) 5.638 10.137 ( -4.213 0.000 0.296) 4.224 10.137 ( 4.213 0.000 0.296) 4.224 10.152 ( -5.140 0.000 -1.129) 5.262 10.152 ( 5.140 0.000 -1.129) 5.262 10.463 ( -7.439 0.000 3.564) 8.249 10.463 ( 7.439 0.000 3.564) 8.249 10.472 ( -8.676 0.000 2.054) 8.915 10.472 ( 8.676 0.000 2.054) 8.915 10.554 ( -7.716 0.000 -2.696) 8.174 10.554 ( 7.716 0.000 -2.696) 8.174 10.583 ( -6.943 0.000 -4.661) 8.363 10.583 ( 6.943 0.000 -4.661) 8.363 14.679 ( -0.228 0.000 0.281) 0.362 14.679 ( 0.228 0.000 0.281) 0.362 14.683 ( -0.225 0.000 -0.153) 0.272 14.683 ( 0.225 0.000 -0.153) 0.272 14.704 ( -0.201 0.000 0.315) 0.374 14.704 ( 0.201 0.000 0.315) 0.374 14.711 ( -0.103 0.000 -0.318) 0.334 14.711 ( 0.103 0.000 -0.318) 0.334 ======================= Grid point 63 (26/30) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.282 ( 0.000 -3.619 5.683) 6.738 0.282 ( 0.000 3.619 5.683) 6.738 0.413 ( 0.000 -4.749 -5.361) 7.162 0.413 ( 0.000 4.749 -5.361) 7.162 0.590 ( 0.000 -1.351 2.266) 2.638 0.590 ( 0.000 1.351 2.266) 2.638 0.618 ( 0.000 -5.625 4.306) 7.084 0.618 ( 0.000 5.625 4.306) 7.084 0.660 ( 0.000 -0.758 -2.090) 2.223 0.660 ( 0.000 0.758 -2.090) 2.223 0.743 ( 0.000 -2.152 -4.100) 4.631 0.743 ( 0.000 2.152 -4.100) 4.631 0.827 ( 0.000 -0.444 2.853) 2.888 0.827 ( 0.000 0.444 2.853) 2.888 0.837 ( 0.000 -0.692 2.223) 2.328 0.837 ( 0.000 0.692 2.223) 2.328 0.912 ( 0.000 -2.498 -0.660) 2.583 0.912 ( 0.000 2.498 -0.660) 2.583 0.918 ( 0.000 -1.897 -1.067) 2.176 0.918 ( 0.000 1.897 -1.067) 2.176 1.011 ( 0.000 -5.231 0.719) 5.281 1.011 ( 0.000 5.231 0.719) 5.281 1.038 ( 0.000 -4.886 -0.638) 4.927 1.038 ( 0.000 4.886 -0.638) 4.927 1.105 ( 0.000 -0.361 0.534) 0.644 1.105 ( 0.000 0.361 0.534) 0.644 1.123 ( 0.000 -0.471 -0.430) 0.638 1.123 ( 0.000 0.471 -0.430) 0.638 1.147 ( 0.000 -0.297 0.589) 0.660 1.147 ( 0.000 0.297 0.589) 0.660 1.168 ( 0.000 -0.194 -1.310) 1.324 1.168 ( 0.000 0.194 -1.310) 1.324 1.293 ( 0.000 -1.851 3.751) 4.183 1.293 ( 0.000 1.851 3.751) 4.183 1.340 ( 0.000 -2.802 -0.517) 2.849 1.340 ( 0.000 2.802 -0.517) 2.849 1.353 ( 0.000 -1.498 1.468) 2.097 1.353 ( 0.000 1.498 1.468) 2.097 1.396 ( 0.000 -0.677 -2.011) 2.122 1.396 ( 0.000 0.677 -2.011) 2.122 1.481 ( 0.000 -1.099 3.580) 3.744 1.481 ( 0.000 1.099 3.580) 3.744 1.530 ( 0.000 -1.256 -0.703) 1.439 1.530 ( 0.000 1.256 -0.703) 1.439 1.684 ( 0.000 -4.907 6.430) 8.089 1.684 ( 0.000 4.907 6.430) 8.089 1.784 ( 0.000 -1.745 -2.003) 2.657 1.784 ( 0.000 1.745 -2.003) 2.657 1.859 ( 0.000 -0.986 1.409) 1.720 1.859 ( 0.000 0.986 1.409) 1.720 1.926 ( 0.000 -1.937 -3.962) 4.410 1.926 ( 0.000 1.937 -3.962) 4.410 2.319 ( 0.000 -7.386 -0.103) 7.386 2.319 ( 0.000 7.386 -0.103) 7.386 2.356 ( 0.000 -5.784 -2.806) 6.429 2.356 ( 0.000 5.784 -2.806) 6.429 2.562 ( 0.000 -3.351 3.401) 4.774 2.562 ( 0.000 3.351 3.401) 4.774 2.590 ( 0.000 -3.699 6.065) 7.104 2.590 ( 0.000 3.699 6.065) 7.104 2.670 ( 0.000 -1.983 -2.791) 3.423 2.670 ( 0.000 1.983 -2.791) 3.423 2.783 ( 0.000 -5.440 -7.319) 9.120 2.783 ( 0.000 5.440 -7.319) 9.120 3.143 ( 0.000 -0.388 2.924) 2.950 3.143 ( 0.000 0.388 2.924) 2.950 3.182 ( 0.000 -2.104 -0.280) 2.123 3.182 ( 0.000 2.104 -0.280) 2.123 3.303 ( 0.000 -2.446 -0.694) 2.543 3.303 ( 0.000 2.446 -0.694) 2.543 3.353 ( 0.000 -2.292 -3.713) 4.363 3.353 ( 0.000 2.292 -3.713) 4.363 3.506 ( 0.000 -0.634 -0.209) 0.667 3.506 ( 0.000 0.634 -0.209) 0.667 3.522 ( 0.000 -0.103 -1.977) 1.980 3.522 ( 0.000 0.103 -1.977) 1.980 3.606 ( 0.000 -0.281 -0.356) 0.453 3.606 ( 0.000 0.281 -0.356) 0.453 3.631 ( 0.000 -0.455 -1.956) 2.009 3.631 ( 0.000 0.455 -1.956) 2.009 3.987 ( 0.000 -1.453 1.452) 2.054 3.987 ( 0.000 1.453 1.452) 2.054 4.010 ( 0.000 -2.122 -0.606) 2.207 4.010 ( 0.000 2.122 -0.606) 2.207 4.138 ( 0.000 -0.762 1.508) 1.690 4.138 ( 0.000 0.762 1.508) 1.690 4.156 ( 0.000 -1.619 -0.240) 1.637 4.156 ( 0.000 1.619 -0.240) 1.637 4.212 ( 0.000 -1.059 -0.169) 1.073 4.212 ( 0.000 1.059 -0.169) 1.073 4.216 ( 0.000 -0.596 -0.260) 0.650 4.216 ( 0.000 0.596 -0.260) 0.650 4.290 ( 0.000 -0.769 0.504) 0.919 4.290 ( 0.000 0.769 0.504) 0.919 4.322 ( 0.000 -0.275 -1.977) 1.996 4.322 ( 0.000 0.275 -1.977) 1.996 4.841 ( 0.000 -1.966 3.753) 4.237 4.841 ( 0.000 1.966 3.753) 4.237 4.904 ( 0.000 -0.001 -2.045) 2.045 4.904 ( 0.000 0.001 -2.045) 2.045 5.169 ( 0.000 -0.524 1.715) 1.793 5.169 ( 0.000 0.524 1.715) 1.793 5.201 ( 0.000 -0.482 -1.223) 1.315 5.201 ( 0.000 0.482 -1.223) 1.315 5.493 ( 0.000 -0.885 0.730) 1.147 5.493 ( 0.000 0.885 0.730) 1.147 5.505 ( 0.000 -0.570 -0.318) 0.653 5.505 ( 0.000 0.570 -0.318) 0.653 5.696 ( 0.000 -0.253 1.548) 1.568 5.696 ( 0.000 0.253 1.548) 1.568 5.711 ( 0.000 -0.108 0.170) 0.201 5.711 ( 0.000 0.108 0.170) 0.201 6.149 ( 0.000 -0.330 1.371) 1.410 6.149 ( 0.000 0.330 1.371) 1.410 6.190 ( 0.000 -1.089 -2.370) 2.608 6.190 ( 0.000 1.089 -2.370) 2.608 6.412 ( 0.000 -1.214 1.741) 2.122 6.412 ( 0.000 1.214 1.741) 2.122 6.432 ( 0.000 -1.545 0.100) 1.548 6.432 ( 0.000 1.545 0.100) 1.548 7.022 ( 0.000 -0.513 1.006) 1.129 7.022 ( 0.000 0.513 1.006) 1.129 7.046 ( 0.000 -0.217 -1.254) 1.273 7.046 ( 0.000 0.217 -1.254) 1.273 7.354 ( 0.000 -0.112 1.386) 1.391 7.354 ( 0.000 0.112 1.386) 1.391 7.383 ( 0.000 -0.397 -1.228) 1.290 7.383 ( 0.000 0.397 -1.228) 1.290 7.636 ( 0.000 -0.228 0.352) 0.420 7.636 ( 0.000 0.228 0.352) 0.420 7.650 ( 0.000 -0.162 -0.835) 0.850 7.650 ( 0.000 0.162 -0.835) 0.850 8.401 ( 0.000 -0.294 1.064) 1.104 8.401 ( 0.000 0.294 1.064) 1.104 8.421 ( 0.000 -0.223 -0.790) 0.821 8.421 ( 0.000 0.223 -0.790) 0.821 9.283 ( 0.000 -0.020 0.766) 0.766 9.283 ( 0.000 0.020 0.766) 0.766 9.292 ( 0.000 -0.130 -0.122) 0.178 9.292 ( 0.000 0.130 -0.122) 0.178 9.406 ( 0.000 -0.462 2.515) 2.557 9.406 ( 0.000 0.462 2.515) 2.557 9.445 ( 0.000 -2.469 -0.778) 2.588 9.445 ( 0.000 2.469 -0.778) 2.588 10.105 ( 0.000 -0.462 0.609) 0.764 10.105 ( 0.000 0.462 0.609) 0.764 10.118 ( 0.000 -1.085 -0.546) 1.215 10.118 ( 0.000 1.085 -0.546) 1.215 10.243 ( 0.000 -2.313 0.162) 2.319 10.243 ( 0.000 2.313 0.162) 2.319 10.251 ( 0.000 -1.290 -0.360) 1.339 10.251 ( 0.000 1.290 -0.360) 1.339 10.954 ( 0.000 -3.285 1.627) 3.666 10.954 ( 0.000 3.285 1.627) 3.666 10.962 ( 0.000 -5.033 1.104) 5.153 10.962 ( 0.000 5.033 1.104) 5.153 11.415 ( 0.000 -5.373 -2.297) 5.844 11.415 ( 0.000 5.373 -2.297) 5.844 11.425 ( 0.000 -7.047 -3.324) 7.792 11.425 ( 0.000 7.047 -3.324) 7.792 14.709 ( 0.000 -0.360 0.890) 0.960 14.709 ( 0.000 0.360 0.890) 0.960 14.723 ( 0.000 -0.345 -0.248) 0.424 14.723 ( 0.000 0.345 -0.248) 0.424 14.738 ( 0.000 -0.397 0.142) 0.422 14.738 ( 0.000 0.397 0.142) 0.422 14.742 ( 0.000 -0.158 -0.267) 0.310 14.742 ( 0.000 0.158 -0.267) 0.310 ======================= Grid point 65 (27/30) ======================= q-point: ( 0.12 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( 6.968 -1.911 2.223) 7.560 0.363 ( 6.968 1.911 2.223) 7.560 0.425 ( 3.021 -1.312 -2.443) 4.101 0.425 ( 3.021 1.312 -2.443) 4.101 0.610 ( 2.216 -4.143 3.844) 6.070 0.610 ( 2.216 4.143 3.844) 6.070 0.655 ( 0.761 -2.253 1.247) 2.685 0.655 ( 0.761 2.253 1.247) 2.685 0.676 ( 1.471 -0.890 -1.932) 2.586 0.676 ( 1.471 0.890 -1.932) 2.586 0.726 ( -0.341 -4.184 -3.333) 5.360 0.726 ( -0.341 4.184 -3.333) 5.360 0.838 ( 0.560 -0.454 2.287) 2.398 0.838 ( 0.560 0.454 2.287) 2.398 0.868 ( 1.469 -0.059 -0.270) 1.495 0.868 ( 1.469 0.059 -0.270) 1.495 0.949 ( 2.719 -2.313 1.428) 3.845 0.949 ( 2.719 2.313 1.428) 3.845 0.972 ( 3.889 -1.654 -0.275) 4.235 0.972 ( 3.889 1.654 -0.275) 4.235 1.019 ( 0.364 -2.301 0.543) 2.392 1.019 ( 0.364 2.301 0.543) 2.392 1.042 ( 0.566 -2.309 -0.824) 2.516 1.042 ( 0.566 2.309 -0.824) 2.516 1.115 ( 0.525 -1.046 0.450) 1.254 1.115 ( 0.525 1.046 0.450) 1.254 1.132 ( 1.079 -1.125 -0.565) 1.658 1.132 ( 1.079 1.125 -0.565) 1.658 1.164 ( 1.093 -0.159 0.319) 1.149 1.164 ( 1.093 0.159 0.319) 1.149 1.174 ( 1.284 -0.116 -0.824) 1.530 1.174 ( 1.284 0.116 -0.824) 1.530 1.299 ( -0.265 -2.033 2.328) 3.102 1.299 ( -0.265 2.033 2.328) 3.102 1.323 ( -0.257 -1.820 0.387) 1.879 1.323 ( -0.257 1.820 0.387) 1.879 1.380 ( 0.215 -0.418 0.622) 0.779 1.380 ( 0.215 0.418 0.622) 0.779 1.401 ( 0.623 -0.219 -0.563) 0.868 1.401 ( 0.623 0.219 -0.563) 0.868 1.498 ( 2.199 -0.858 2.932) 3.764 1.498 ( 2.199 0.858 2.932) 3.764 1.535 ( 0.862 -1.746 0.238) 1.961 1.535 ( 0.862 1.746 0.238) 1.961 1.673 ( -0.484 -2.621 4.500) 5.230 1.673 ( -0.484 2.621 4.500) 5.230 1.748 ( -2.575 -0.912 -1.602) 3.167 1.748 ( -2.575 0.912 -1.602) 3.167 1.959 ( 9.002 -2.531 2.475) 9.673 1.959 ( 9.002 2.531 2.475) 9.673 2.045 ( 10.006 -2.256 -4.654) 11.264 2.045 ( 10.006 2.256 -4.654) 11.264 2.383 ( 5.073 -2.982 -0.145) 5.886 2.383 ( 5.073 2.982 -0.145) 5.886 2.395 ( 3.794 -2.288 -0.902) 4.521 2.395 ( 3.794 2.288 -0.902) 4.521 2.560 ( 0.456 -1.652 4.581) 4.891 2.560 ( 0.456 1.652 4.581) 4.891 2.622 ( 1.335 -4.570 2.000) 5.163 2.622 ( 1.335 4.570 2.000) 5.163 2.705 ( 1.063 -2.331 -2.526) 3.598 2.705 ( 1.063 2.331 -2.526) 3.598 2.723 ( 4.491 -2.679 -2.920) 5.990 2.723 ( 4.491 2.679 -2.920) 5.990 3.125 ( -0.704 -0.738 2.480) 2.681 3.125 ( -0.704 0.738 2.480) 2.681 3.173 ( -0.530 -0.872 -1.756) 2.031 3.173 ( -0.530 0.872 -1.756) 2.031 3.255 ( -3.004 -1.087 1.561) 3.556 3.255 ( -3.004 1.087 1.561) 3.556 3.327 ( -2.606 -0.966 -4.035) 4.900 3.327 ( -2.606 0.966 -4.035) 4.900 3.536 ( 1.378 -2.150 0.483) 2.599 3.536 ( 1.378 2.150 0.483) 2.599 3.566 ( 3.351 -1.694 -2.347) 4.428 3.566 ( 3.351 1.694 -2.347) 4.428 3.630 ( 2.778 -0.795 0.595) 2.950 3.630 ( 2.778 0.795 0.595) 2.950 3.669 ( 3.988 -1.287 -2.060) 4.670 3.669 ( 3.988 1.287 -2.060) 4.670 3.879 ( -7.797 -1.142 1.766) 8.076 3.879 ( -7.797 1.142 1.766) 8.076 3.912 ( -7.683 -1.297 -1.100) 7.869 3.912 ( -7.683 1.297 -1.100) 7.869 4.160 ( -0.761 -0.346 0.516) 0.982 4.160 ( -0.761 0.346 0.516) 0.982 4.168 ( 0.277 -0.113 0.082) 0.310 4.168 ( 0.277 0.113 0.082) 0.310 4.236 ( 2.068 -0.945 0.098) 2.276 4.236 ( 2.068 0.945 0.098) 2.276 4.247 ( 2.361 -1.241 -0.252) 2.679 4.247 ( 2.361 1.241 -0.252) 2.679 4.303 ( 1.632 -0.659 0.206) 1.772 4.303 ( 1.632 0.659 0.206) 1.772 4.329 ( 0.828 -0.562 -1.932) 2.176 4.329 ( 0.828 0.562 -1.932) 2.176 4.815 ( -2.435 -1.644 3.582) 4.632 4.815 ( -2.435 1.644 3.582) 4.632 4.875 ( -2.601 -0.292 -1.878) 3.222 4.875 ( -2.601 0.292 -1.878) 3.222 5.213 ( 4.077 -0.778 1.533) 4.425 5.213 ( 4.077 0.778 1.533) 4.425 5.263 ( 4.097 -0.238 -3.001) 5.085 5.263 ( 4.097 0.238 -3.001) 5.085 5.455 ( -3.899 -0.991 1.065) 4.161 5.455 ( -3.899 0.991 1.065) 4.161 5.474 ( -3.300 -0.481 -0.600) 3.389 5.474 ( -3.300 0.481 -0.600) 3.389 5.659 ( -3.883 -0.422 1.353) 4.134 5.659 ( -3.883 0.422 1.353) 4.134 5.673 ( -3.978 -0.169 0.090) 3.983 5.673 ( -3.978 0.169 0.090) 3.983 6.224 ( 5.246 -0.707 1.001) 5.387 6.224 ( 5.246 0.707 1.001) 5.387 6.263 ( 4.639 -0.491 -2.534) 5.309 6.263 ( 4.639 0.491 -2.534) 5.309 6.387 ( -1.930 -0.760 1.940) 2.840 6.387 ( -1.930 0.760 1.940) 2.840 6.421 ( -0.735 -1.008 -1.226) 1.750 6.421 ( -0.735 1.008 -1.226) 1.750 7.065 ( 4.540 -0.758 0.907) 4.691 7.065 ( 4.540 0.758 0.907) 4.691 7.093 ( 4.827 -0.181 -1.714) 5.125 7.093 ( 4.827 0.181 -1.714) 5.125 7.419 ( 6.146 -0.088 1.321) 6.287 7.419 ( 6.146 0.088 1.321) 6.287 7.447 ( 5.988 -0.286 -1.149) 6.103 7.447 ( 5.988 0.286 -1.149) 6.103 7.914 ( 23.531 -0.160 2.166) 23.631 7.914 ( 23.531 0.160 2.166) 23.631 7.990 ( 28.924 -2.950 -5.352) 29.562 7.990 ( 28.924 2.950 -5.352) 29.562 8.417 ( 1.854 -0.267 1.006) 2.126 8.417 ( 1.854 0.267 1.006) 2.126 8.437 ( 1.739 -0.422 -0.819) 1.968 8.437 ( 1.739 0.422 -0.819) 1.968 9.293 ( 1.024 -0.062 0.681) 1.231 9.293 ( 1.024 0.062 0.681) 1.231 9.305 ( 1.760 -0.100 -0.311) 1.790 9.305 ( 1.760 0.100 -0.311) 1.790 9.367 ( -2.914 -0.326 2.005) 3.553 9.367 ( -2.914 0.326 2.005) 3.553 9.404 ( -2.382 -2.083 -1.279) 3.413 9.404 ( -2.382 2.083 -1.279) 3.413 10.129 ( 1.486 -0.760 0.355) 1.706 10.129 ( 1.486 0.760 0.355) 1.706 10.140 ( 2.023 -0.356 -0.531) 2.122 10.140 ( 2.023 0.356 -0.531) 2.122 10.254 ( 1.137 -0.753 1.035) 1.712 10.254 ( 1.137 0.753 1.035) 1.712 10.272 ( 1.361 -0.519 -0.570) 1.564 10.272 ( 1.361 0.519 -0.570) 1.564 10.910 ( -4.260 -2.642 1.465) 5.223 10.910 ( -4.260 2.642 1.465) 5.223 10.920 ( -3.899 -3.239 0.589) 5.103 10.920 ( -3.899 3.239 0.589) 5.103 11.275 ( -13.617 -5.555 -1.433) 14.776 11.275 ( -13.617 5.555 -1.433) 14.776 11.291 ( -12.818 -4.667 -2.693) 13.904 11.291 ( -12.818 4.667 -2.693) 13.904 14.703 ( -0.552 -0.472 0.881) 1.142 14.703 ( -0.552 0.472 0.881) 1.142 14.716 ( -0.578 -0.158 -0.118) 0.611 14.716 ( -0.578 0.158 -0.118) 0.611 14.729 ( -0.711 -0.083 0.179) 0.738 14.729 ( -0.711 0.083 0.179) 0.738 14.736 ( -0.536 -0.146 -0.383) 0.675 14.736 ( -0.536 0.146 -0.383) 0.675 ======================= Grid point 67 (28/30) ======================= q-point: ( 0.25 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 4.678 -3.239 0.695) 5.732 0.482 ( 4.678 3.239 0.695) 5.732 0.517 ( 4.588 -2.428 -1.639) 5.444 0.517 ( 4.588 2.428 -1.639) 5.444 0.662 ( 1.345 -0.673 0.910) 1.758 0.662 ( 1.345 0.673 0.910) 1.758 0.686 ( 3.891 -1.726 0.641) 4.305 0.686 ( 3.891 1.726 0.641) 4.305 0.715 ( 3.859 -1.666 0.547) 4.239 0.715 ( 3.859 1.666 0.547) 4.239 0.762 ( 3.248 -1.728 -2.015) 4.194 0.762 ( 3.248 1.728 -2.015) 4.194 0.846 ( -0.088 -1.066 1.940) 2.216 0.846 ( -0.088 1.066 1.940) 2.216 0.883 ( 0.171 -0.967 -1.424) 1.730 0.883 ( 0.171 0.967 -1.424) 1.730 0.976 ( 1.312 -3.004 1.243) 3.506 0.976 ( 1.312 3.004 1.243) 3.506 1.004 ( 0.213 -3.358 -1.231) 3.583 1.004 ( 0.213 3.358 -1.231) 3.583 1.044 ( 1.435 -1.607 1.620) 2.695 1.044 ( 1.435 1.607 1.620) 2.695 1.079 ( 2.761 -0.991 -0.640) 3.003 1.079 ( 2.761 0.991 -0.640) 3.003 1.122 ( 0.237 -0.262 0.381) 0.520 1.122 ( 0.237 0.262 0.381) 0.520 1.144 ( 0.352 -0.814 -0.656) 1.103 1.144 ( 0.352 0.814 -0.656) 1.103 1.190 ( 1.795 -1.821 0.405) 2.589 1.190 ( 1.795 1.821 0.405) 2.589 1.201 ( 0.907 -0.857 -0.571) 1.372 1.201 ( 0.907 0.857 -0.571) 1.372 1.282 ( -1.139 -0.903 1.517) 2.100 1.282 ( -1.139 0.903 1.517) 2.100 1.309 ( -1.423 -0.423 -0.778) 1.677 1.309 ( -1.423 0.423 -0.778) 1.677 1.376 ( -0.035 -0.092 1.740) 1.742 1.376 ( -0.035 0.092 1.740) 1.742 1.406 ( -0.157 -0.160 -1.038) 1.062 1.406 ( -0.157 0.160 -1.038) 1.062 1.552 ( 2.578 -0.653 2.860) 3.905 1.552 ( 2.578 0.653 2.860) 3.905 1.574 ( 2.736 -0.923 1.645) 3.324 1.574 ( 2.736 0.923 1.645) 3.324 1.672 ( 0.046 -0.235 2.133) 2.146 1.672 ( 0.046 0.235 2.133) 2.146 1.707 ( -1.521 -0.365 -0.425) 1.621 1.707 ( -1.521 0.365 -0.425) 1.621 2.137 ( 8.209 -4.240 3.404) 9.847 2.137 ( 8.209 4.240 3.404) 9.847 2.231 ( 7.767 -1.193 -4.722) 9.168 2.231 ( 7.767 1.193 -4.722) 9.168 2.436 ( 1.444 -0.704 2.399) 2.887 2.436 ( 1.444 0.704 2.399) 2.887 2.465 ( 2.381 -1.334 0.012) 2.729 2.465 ( 2.381 1.334 0.012) 2.729 2.608 ( 1.962 -0.596 1.159) 2.356 2.608 ( 1.962 0.596 1.159) 2.356 2.624 ( 3.464 -0.752 -0.959) 3.672 2.624 ( 3.464 0.752 -0.959) 3.672 2.860 ( 7.746 -0.665 2.008) 8.030 2.860 ( 7.746 0.665 2.008) 8.030 2.915 ( 6.958 -0.287 -3.070) 7.611 2.915 ( 6.958 0.287 -3.070) 7.611 3.167 ( 6.434 -0.875 1.967) 6.785 3.167 ( 6.434 0.875 1.967) 6.785 3.204 ( 6.501 -0.674 -0.607) 6.564 3.204 ( 6.501 0.674 -0.607) 6.564 3.236 ( 3.069 -1.863 -0.881) 3.697 3.236 ( 3.069 1.863 -0.881) 3.697 3.295 ( 1.282 -1.943 -4.278) 4.871 3.295 ( 1.282 1.943 -4.278) 4.871 3.534 ( -1.839 -1.531 1.188) 2.672 3.534 ( -1.839 1.531 1.188) 2.672 3.560 ( -3.230 -1.010 -1.066) 3.548 3.560 ( -3.230 1.010 -1.066) 3.548 3.704 ( -2.387 -0.995 1.370) 2.927 3.704 ( -2.387 0.995 1.370) 2.927 3.736 ( -2.988 -1.504 -1.076) 3.514 3.736 ( -2.988 1.504 -1.076) 3.514 3.786 ( 3.460 -0.375 1.258) 3.700 3.786 ( 3.460 0.375 1.258) 3.700 3.822 ( 7.303 -0.236 -1.837) 7.535 3.822 ( 7.303 0.236 -1.837) 7.535 4.128 ( -1.672 -0.800 0.389) 1.894 4.128 ( -1.672 0.800 0.389) 1.894 4.147 ( -1.487 -0.854 -1.146) 2.063 4.147 ( -1.487 0.854 -1.146) 2.063 4.283 ( 1.067 -0.805 1.292) 1.859 4.283 ( 1.067 0.805 1.292) 1.859 4.299 ( 3.151 -0.908 0.185) 3.284 4.299 ( 3.151 0.908 0.185) 3.284 4.327 ( 0.784 -0.567 -0.046) 0.968 4.327 ( 0.784 0.567 -0.046) 0.968 4.357 ( 2.738 -0.562 -2.403) 3.686 4.357 ( 2.738 0.562 -2.403) 3.686 4.753 ( -3.705 -1.242 3.137) 5.011 4.753 ( -3.705 1.242 3.137) 5.011 4.809 ( -4.095 -0.486 -1.899) 4.540 4.809 ( -4.095 0.486 -1.899) 4.540 5.284 ( -1.240 -0.794 0.795) 1.674 5.284 ( -1.240 0.794 0.795) 1.674 5.315 ( -3.321 -0.886 -1.811) 3.885 5.315 ( -3.321 0.886 -1.811) 3.885 5.335 ( -5.105 -0.664 1.548) 5.375 5.335 ( -5.105 0.664 1.548) 5.375 5.372 ( -3.889 -0.412 -1.782) 4.297 5.372 ( -3.889 0.412 -1.782) 4.297 5.559 ( -5.214 -0.630 1.102) 5.366 5.559 ( -5.214 0.630 1.102) 5.366 5.574 ( -5.006 -0.041 -0.247) 5.012 5.574 ( -5.006 0.041 -0.247) 5.012 6.302 ( 2.430 -1.041 0.732) 2.743 6.302 ( 2.430 1.041 0.732) 2.743 6.317 ( 1.215 -0.336 -0.464) 1.343 6.317 ( 1.215 0.336 -0.464) 1.343 6.357 ( -0.779 -0.635 2.117) 2.344 6.357 ( -0.779 0.635 2.117) 2.344 6.415 ( -0.067 -0.306 -3.140) 3.156 6.415 ( -0.067 0.306 -3.140) 3.156 7.193 ( 8.094 -0.826 0.834) 8.179 7.193 ( 8.094 0.826 0.834) 8.179 7.223 ( 7.813 -0.456 -1.889) 8.052 7.223 ( 7.813 0.456 -1.889) 8.052 7.557 ( 6.400 -0.063 1.150) 6.503 7.557 ( 6.400 0.063 1.150) 6.503 7.579 ( 6.050 -0.056 -0.887) 6.114 7.579 ( 6.050 0.056 -0.887) 6.114 8.374 ( 17.355 -0.378 3.194) 17.651 8.374 ( 17.355 0.378 3.194) 17.651 8.432 ( 9.684 -1.728 -1.200) 9.910 8.432 ( 9.684 1.728 -1.200) 9.910 8.497 ( 5.393 -1.127 -0.031) 5.510 8.497 ( 5.393 1.127 -0.031) 5.510 8.525 ( 11.025 -1.990 -3.211) 11.654 8.525 ( 11.025 1.990 -3.211) 11.654 9.313 ( 1.628 -0.537 0.760) 1.876 9.313 ( 1.628 0.537 0.760) 1.876 9.320 ( 1.182 -0.533 0.222) 1.315 9.320 ( 1.182 0.533 0.222) 1.315 9.409 ( 8.940 -0.216 2.066) 9.178 9.409 ( 8.940 0.216 2.066) 9.178 9.481 ( 11.066 -2.486 -4.764) 12.302 9.481 ( 11.066 2.486 -4.764) 12.302 10.155 ( 1.000 -0.359 0.909) 1.398 10.155 ( 1.000 0.359 0.909) 1.398 10.173 ( 0.904 -0.739 -0.582) 1.304 10.173 ( 0.904 0.739 -0.582) 1.304 10.262 ( -0.879 -1.806 1.455) 2.480 10.262 ( -0.879 1.806 1.455) 2.480 10.288 ( 0.702 -2.581 -0.980) 2.849 10.288 ( 0.702 2.581 -0.980) 2.849 10.795 ( -8.240 -1.166 1.122) 8.397 10.795 ( -8.240 1.166 1.122) 8.397 10.810 ( -8.383 -0.588 -0.309) 8.409 10.810 ( -8.383 0.588 -0.309) 8.409 10.936 ( -18.700 -1.886 -0.253) 18.797 10.936 ( -18.700 1.886 -0.253) 18.797 10.959 ( -18.546 -2.471 -2.136) 18.832 10.959 ( -18.546 2.471 -2.136) 18.832 14.690 ( -0.638 -0.329 0.788) 1.066 14.690 ( -0.638 0.329 0.788) 1.066 14.703 ( -0.737 -0.033 -0.359) 0.821 14.703 ( -0.737 0.033 -0.359) 0.821 14.715 ( -0.566 -0.253 0.398) 0.736 14.715 ( -0.566 0.253 0.398) 0.736 14.724 ( -0.597 -0.005 -0.426) 0.734 14.724 ( -0.597 0.005 -0.426) 0.734 ======================= Grid point 69 (29/30) ======================= q-point: ( 0.38 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 3.485 -3.166 0.897) 4.793 0.560 ( 3.485 3.166 0.897) 4.793 0.592 ( 3.060 -2.695 -1.741) 4.434 0.592 ( 3.060 2.696 -1.741) 4.434 0.692 ( 1.346 -1.354 0.691) 2.030 0.692 ( 1.346 1.354 0.691) 2.030 0.725 ( 0.248 -1.686 -1.821) 2.494 0.725 ( 0.248 1.686 -1.821) 2.494 0.801 ( 2.535 -1.399 1.869) 3.446 0.801 ( 2.535 1.399 1.869) 3.446 0.819 ( 1.251 -0.759 0.128) 1.469 0.819 ( 1.251 0.759 0.128) 1.469 0.856 ( 2.283 -1.529 0.383) 2.774 0.856 ( 2.283 1.529 0.383) 2.774 0.884 ( 0.380 -0.663 -1.559) 1.736 0.884 ( 0.380 0.663 -1.559) 1.736 1.019 ( 2.945 -2.834 0.629) 4.136 1.019 ( 2.945 2.834 0.629) 4.136 1.036 ( 2.586 -1.879 -0.806) 3.297 1.036 ( 2.586 1.879 -0.806) 3.297 1.065 ( 1.161 -1.553 1.456) 2.425 1.065 ( 1.161 1.553 1.456) 2.425 1.102 ( 0.537 -0.706 -1.884) 2.082 1.102 ( 0.537 0.706 -1.884) 2.082 1.138 ( -0.350 -0.267 0.723) 0.847 1.138 ( -0.350 0.267 0.723) 0.847 1.148 ( 0.396 -0.375 -0.115) 0.558 1.148 ( 0.396 0.375 -0.115) 0.558 1.211 ( 0.343 -1.032 0.641) 1.262 1.211 ( 0.343 1.032 0.641) 1.262 1.228 ( 0.296 -1.135 -0.637) 1.335 1.228 ( 0.296 1.135 -0.637) 1.335 1.265 ( 0.290 -2.581 1.607) 3.054 1.265 ( 0.290 2.581 1.607) 3.054 1.298 ( 1.441 -0.882 -1.245) 2.099 1.298 ( 1.441 0.882 -1.245) 2.099 1.367 ( -1.057 -1.046 1.491) 2.106 1.367 ( -1.057 1.046 1.491) 2.106 1.398 ( -0.797 -1.009 -1.397) 1.898 1.398 ( -0.797 1.009 -1.397) 1.898 1.594 ( 1.731 -0.141 2.912) 3.390 1.594 ( 1.730 0.141 2.912) 3.390 1.622 ( 1.880 -0.355 1.251) 2.285 1.622 ( 1.880 0.355 1.251) 2.285 1.662 ( -1.020 -0.216 2.009) 2.263 1.662 ( -1.020 0.216 2.009) 2.263 1.685 ( -0.868 -0.430 0.815) 1.266 1.685 ( -0.868 0.430 0.815) 1.266 2.283 ( 6.656 -2.498 3.434) 7.895 2.283 ( 6.656 2.498 3.434) 7.895 2.351 ( 4.435 -0.956 -2.015) 4.964 2.351 ( 4.435 0.956 -2.015) 4.964 2.476 ( 2.274 -1.318 1.609) 3.081 2.476 ( 2.274 1.318 1.609) 3.081 2.505 ( 1.590 -0.426 -0.686) 1.783 2.505 ( 1.590 0.426 -0.686) 1.783 2.659 ( 3.387 -1.187 1.228) 3.794 2.659 ( 3.387 1.187 1.228) 3.794 2.694 ( 3.420 -1.740 -2.009) 4.332 2.694 ( 3.420 1.740 -2.009) 4.332 2.864 ( -4.740 -0.336 0.687) 4.801 2.864 ( -4.740 0.336 0.687) 4.801 2.891 ( -5.354 -0.904 -2.039) 5.800 2.891 ( -5.354 0.904 -2.039) 5.800 3.243 ( 3.015 -0.236 1.277) 3.283 3.243 ( 3.015 0.236 1.277) 3.283 3.286 ( 2.721 -1.088 -2.447) 3.817 3.286 ( 2.721 1.088 -2.447) 3.817 3.410 ( 2.637 -0.227 0.679) 2.732 3.410 ( 2.637 0.227 0.679) 2.732 3.439 ( -0.515 -0.508 -1.280) 1.470 3.439 ( -0.515 0.508 -1.280) 1.470 3.474 ( 3.440 -0.742 0.872) 3.626 3.474 ( 3.440 0.742 0.872) 3.626 3.515 ( 2.354 -0.394 -2.361) 3.357 3.515 ( 2.354 0.394 -2.361) 3.358 3.636 ( -3.273 -0.869 0.200) 3.392 3.636 ( -3.273 0.869 0.200) 3.392 3.648 ( -2.229 -0.772 -0.934) 2.537 3.648 ( -2.229 0.772 -0.934) 2.537 4.046 ( 17.438 -0.971 1.275) 17.512 4.046 ( 17.438 0.971 1.275) 17.512 4.070 ( 15.767 -0.306 -0.561) 15.780 4.070 ( 15.767 0.306 -0.561) 15.780 4.119 ( 2.404 -1.012 0.445) 2.646 4.119 ( 2.404 1.012 0.445) 2.646 4.144 ( 2.980 -1.308 -1.464) 3.568 4.144 ( 2.980 1.308 -1.464) 3.568 4.258 ( -2.020 -0.020 1.079) 2.290 4.258 ( -2.020 0.020 1.079) 2.290 4.275 ( -2.584 -0.733 -0.443) 2.722 4.275 ( -2.584 0.733 -0.443) 2.722 4.432 ( 7.472 -0.749 0.527) 7.528 4.432 ( 7.472 0.749 0.527) 7.528 4.459 ( 7.098 -0.405 -1.924) 7.366 4.459 ( 7.098 0.405 -1.924) 7.366 4.667 ( -5.218 -0.763 2.264) 5.739 4.667 ( -5.218 0.763 2.264) 5.739 4.710 ( -6.084 -0.752 -1.569) 6.328 4.710 ( -6.084 0.752 -1.569) 6.328 5.021 ( -18.575 -1.022 1.542) 18.667 5.021 ( -18.575 1.022 1.542) 18.667 5.050 ( -18.405 -0.165 -1.037) 18.435 5.050 ( -18.405 0.165 -1.037) 18.435 5.370 ( 2.451 -0.440 0.736) 2.597 5.370 ( 2.451 0.440 0.736) 2.597 5.397 ( 1.840 -0.536 -1.657) 2.534 5.397 ( 1.840 0.536 -1.657) 2.534 5.482 ( -2.566 -0.074 0.879) 2.714 5.482 ( -2.566 0.074 0.879) 2.714 5.499 ( -2.650 -0.576 -0.622) 2.782 5.499 ( -2.650 0.576 -0.622) 2.782 6.323 ( 0.186 -0.269 1.009) 1.060 6.323 ( 0.186 0.269 1.009) 1.060 6.327 ( 0.112 -1.352 0.419) 1.419 6.327 ( 0.112 1.352 0.419) 1.419 6.366 ( 1.391 -0.330 0.927) 1.704 6.366 ( 1.391 0.330 0.927) 1.704 6.410 ( -0.492 -1.212 -2.628) 2.936 6.410 ( -0.492 1.212 -2.628) 2.936 7.367 ( 9.150 -0.421 0.417) 9.169 7.367 ( 9.150 0.421 0.417) 9.169 7.385 ( 8.330 -0.580 -1.221) 8.439 7.385 ( 8.330 0.580 -1.221) 8.439 7.620 ( -0.566 -0.055 0.708) 0.909 7.620 ( -0.566 0.055 0.708) 0.909 7.634 ( -1.092 -0.194 -0.530) 1.229 7.634 ( -1.092 0.194 -0.530) 1.229 8.533 ( 4.568 -0.760 1.043) 4.747 8.533 ( 4.568 0.760 1.043) 4.747 8.555 ( 3.746 -0.620 -0.785) 3.878 8.555 ( 3.746 0.620 -0.785) 3.878 8.627 ( 3.980 -1.217 1.646) 4.476 8.627 ( 3.980 1.217 1.646) 4.476 8.657 ( 1.973 -0.227 -1.147) 2.294 8.657 ( 1.973 0.227 -1.147) 2.294 9.431 ( 11.486 -0.090 1.090) 11.538 9.431 ( 11.486 0.090 1.090) 11.538 9.450 ( 12.290 -0.051 -0.668) 12.308 9.450 ( 12.290 0.051 -0.668) 12.308 9.660 ( 13.225 -1.094 2.677) 13.538 9.660 ( 13.225 1.094 2.677) 13.538 9.733 ( 10.871 -1.338 -3.960) 11.647 9.733 ( 10.871 1.338 -3.960) 11.647 10.138 ( -3.133 -0.118 0.712) 3.215 10.138 ( -3.133 0.118 0.712) 3.215 10.153 ( -3.397 -1.022 -0.558) 3.591 10.153 ( -3.397 1.022 -0.558) 3.591 10.241 ( -2.176 -1.144 3.266) 4.088 10.241 ( -2.176 1.144 3.266) 4.088 10.311 ( -1.046 -2.137 -2.797) 3.672 10.311 ( -1.046 2.137 -2.797) 3.672 10.475 ( -16.925 -0.564 1.498) 17.000 10.475 ( -16.925 0.564 1.498) 17.000 10.532 ( -13.100 -0.592 -3.570) 13.591 10.532 ( -13.100 0.592 -3.570) 13.591 10.668 ( -9.405 -0.723 2.921) 9.875 10.668 ( -9.405 0.723 2.921) 9.875 10.735 ( -8.270 -0.333 -3.036) 8.816 10.735 ( -8.270 0.333 -3.036) 8.816 14.681 ( -0.242 -0.180 0.488) 0.573 14.681 ( -0.242 0.180 0.488) 0.573 14.689 ( -0.615 -0.113 -0.237) 0.669 14.689 ( -0.615 0.113 -0.237) 0.669 14.708 ( -0.171 -0.267 0.246) 0.401 14.708 ( -0.171 0.267 0.246) 0.401 14.714 ( -0.434 -0.134 -0.300) 0.544 14.714 ( -0.434 0.134 -0.300) 0.544 ======================= Grid point 71 (30/30) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-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 Number of triplets: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( -1.220 -1.249 0.240) 1.762 0.613 ( 0.841 -1.168 0.240) 1.460 0.613 ( -0.841 1.168 0.240) 1.459 0.613 ( 1.220 1.249 0.240) 1.762 0.712 ( -0.999 -1.318 -1.322) 2.117 0.712 ( 0.980 -1.314 -1.322) 2.106 0.712 ( -0.980 1.314 -1.322) 2.106 0.712 ( 0.999 1.318 -1.322) 2.117 0.823 ( -0.314 -0.331 1.448) 1.518 0.823 ( -0.106 -0.296 1.448) 1.482 0.823 ( 0.106 0.296 1.448) 1.482 0.823 ( 0.314 0.331 1.448) 1.518 0.890 ( -0.467 -0.312 -0.940) 1.095 0.890 ( 0.124 -0.217 -0.940) 0.972 0.890 ( -0.124 0.217 -0.940) 0.972 0.890 ( 0.467 0.312 -0.940) 1.095 1.061 ( -0.590 -1.017 0.274) 1.207 1.061 ( 0.564 -1.013 0.274) 1.192 1.061 ( -0.564 1.013 0.274) 1.192 1.061 ( 0.590 1.017 0.274) 1.207 1.104 ( -2.026 -0.140 0.380) 2.066 1.104 ( -2.025 0.137 0.380) 2.065 1.104 ( 2.025 -0.137 0.380) 2.065 1.104 ( 2.026 0.140 0.380) 2.066 1.138 ( -1.540 -1.149 -1.241) 2.287 1.138 ( 0.802 -0.942 -1.241) 1.752 1.138 ( -0.802 0.942 -1.241) 1.752 1.138 ( 1.540 1.149 -1.241) 2.287 1.205 ( -0.782 -0.178 -0.059) 0.804 1.205 ( -0.759 0.150 -0.059) 0.776 1.205 ( 0.759 -0.150 -0.059) 0.776 1.205 ( 0.782 0.178 -0.059) 0.804 1.309 ( -2.263 -1.050 1.838) 3.099 1.309 ( -0.844 0.023 1.838) 2.023 1.309 ( 0.844 -0.023 1.838) 2.023 1.309 ( 2.263 1.050 1.838) 3.099 1.368 ( -1.975 -0.756 -1.171) 2.417 1.368 ( -1.331 0.197 -1.171) 1.784 1.368 ( 1.331 -0.197 -1.171) 1.784 1.368 ( 1.975 0.756 -1.171) 2.417 1.625 ( -1.377 -0.171 1.523) 2.060 1.625 ( -1.339 0.055 1.523) 2.028 1.625 ( 1.339 -0.055 1.523) 2.028 1.625 ( 1.377 0.171 1.523) 2.060 1.664 ( -1.221 -0.398 1.992) 2.371 1.664 ( -1.137 0.331 1.992) 2.318 1.664 ( 1.137 -0.331 1.992) 2.318 1.664 ( 1.221 0.398 1.992) 2.371 2.380 ( -1.720 -2.057 1.906) 3.290 2.380 ( 0.158 -1.870 1.906) 2.675 2.380 ( -0.158 1.870 1.906) 2.675 2.380 ( 1.720 2.057 1.906) 3.290 2.510 ( -0.974 -1.057 -0.201) 1.451 2.510 ( 0.577 -0.981 -0.201) 1.156 2.510 ( -0.577 0.981 -0.201) 1.156 2.510 ( 0.974 1.057 -0.201) 1.451 2.748 ( -4.858 -0.251 0.334) 4.876 2.748 ( -4.857 0.249 0.334) 4.875 2.748 ( 4.857 -0.249 0.334) 4.875 2.748 ( 4.858 0.251 0.334) 4.876 2.780 ( -4.395 -0.304 -1.943) 4.815 2.780 ( -4.382 0.253 -1.943) 4.800 2.780 ( 4.382 -0.253 -1.943) 4.800 2.780 ( 4.395 0.304 -1.943) 4.815 3.314 ( -3.325 -0.495 1.017) 3.512 3.314 ( -3.272 0.397 1.017) 3.449 3.314 ( 3.272 -0.397 1.017) 3.449 3.314 ( 3.325 0.495 1.017) 3.512 3.372 ( -2.742 -0.596 -1.382) 3.128 3.372 ( -2.740 0.593 -1.382) 3.125 3.372 ( 2.740 -0.593 -1.382) 3.125 3.372 ( 2.742 0.596 -1.382) 3.128 3.552 ( -1.211 -0.763 -0.820) 1.649 3.552 ( 0.031 -0.465 -0.820) 0.943 3.552 ( -0.031 0.465 -0.820) 0.943 3.552 ( 1.211 0.763 -0.820) 1.649 3.616 ( -0.868 -0.506 -0.941) 1.376 3.616 ( -0.431 -0.339 -0.941) 1.089 3.616 ( 0.431 0.339 -0.941) 1.089 3.616 ( 0.868 0.506 -0.941) 1.376 4.147 ( -0.657 -0.350 -0.161) 0.762 4.147 ( -0.086 -0.129 -0.161) 0.224 4.147 ( 0.086 0.129 -0.161) 0.224 4.147 ( 0.657 0.350 -0.161) 0.762 4.186 ( -0.665 -0.124 0.370) 0.771 4.186 ( -0.649 0.100 0.370) 0.753 4.186 ( 0.649 -0.100 0.370) 0.753 4.186 ( 0.665 0.124 0.370) 0.771 4.474 ( -9.030 -0.549 0.484) 9.059 4.474 ( -9.024 0.526 0.484) 9.053 4.474 ( 9.024 -0.526 0.484) 9.053 4.474 ( 9.030 0.549 0.484) 9.059 4.510 ( -9.850 -0.688 -0.596) 9.892 4.510 ( -9.841 0.655 -0.596) 9.881 4.510 ( 9.841 -0.655 -0.596) 9.881 4.510 ( 9.850 0.688 -0.596) 9.892 4.625 ( -6.470 -0.688 0.456) 6.522 4.625 ( -6.467 0.680 0.456) 6.518 4.625 ( 6.467 -0.680 0.456) 6.518 4.625 ( 6.470 0.688 0.456) 6.522 4.702 ( -7.068 -0.038 -0.363) 7.078 4.702 ( -7.068 0.038 -0.363) 7.078 4.702 ( 7.068 -0.038 -0.363) 7.078 4.702 ( 7.068 0.038 -0.363) 7.078 5.407 ( -1.060 -0.564 0.267) 1.230 5.407 ( -0.233 -0.226 0.267) 0.421 5.407 ( 0.233 0.226 0.267) 0.421 5.407 ( 1.060 0.564 0.267) 1.230 5.464 ( -0.780 -0.477 -0.497) 1.040 5.464 ( 0.017 -0.274 -0.497) 0.568 5.464 ( -0.017 0.274 -0.497) 0.568 5.464 ( 0.780 0.477 -0.497) 1.040 6.326 ( -0.160 -1.057 0.859) 1.371 6.326 ( 0.159 -1.057 0.859) 1.371 6.326 ( -0.159 1.057 0.859) 1.371 6.326 ( 0.160 1.057 0.859) 1.371 6.394 ( -1.178 -0.789 -0.898) 1.678 6.394 ( 1.178 -0.789 -0.898) 1.678 6.394 ( -1.178 0.789 -0.898) 1.678 6.394 ( 1.178 0.789 -0.898) 1.678 7.517 ( -0.790 -0.099 -0.296) 0.850 7.517 ( -0.778 0.071 -0.296) 0.836 7.517 ( 0.778 -0.071 -0.296) 0.836 7.517 ( 0.790 0.099 -0.296) 0.850 7.563 ( -0.761 -0.112 0.021) 0.770 7.563 ( -0.745 0.080 0.021) 0.750 7.563 ( 0.745 -0.080 0.021) 0.750 7.563 ( 0.761 0.112 0.021) 0.770 8.588 ( -0.667 -0.018 0.005) 0.667 8.588 ( -0.667 0.018 0.005) 0.667 8.588 ( 0.667 -0.018 0.005) 0.667 8.588 ( 0.667 0.018 0.005) 0.667 8.660 ( -0.699 -0.052 0.452) 0.834 8.660 ( -0.697 0.043 0.452) 0.832 8.660 ( 0.697 -0.043 0.452) 0.832 8.660 ( 0.699 0.052 0.452) 0.834 9.708 ( -7.667 -0.634 0.921) 7.748 9.708 ( -7.655 0.596 0.921) 7.733 9.708 ( 7.655 -0.596 0.921) 7.733 9.708 ( 7.667 0.634 0.921) 7.748 9.746 ( -7.412 -0.210 -0.315) 7.422 9.746 ( -7.412 0.208 -0.315) 7.422 9.746 ( 7.412 -0.208 -0.315) 7.422 9.746 ( 7.412 0.210 -0.315) 7.422 10.087 ( -0.698 -1.164 0.133) 1.364 10.087 ( 0.456 -1.133 0.133) 1.229 10.087 ( -0.456 1.133 0.133) 1.229 10.087 ( 0.698 1.164 0.133) 1.364 10.146 ( -2.500 -0.476 -0.775) 2.661 10.146 ( -2.465 0.427 -0.775) 2.619 10.146 ( 2.465 -0.427 -0.775) 2.619 10.146 ( 2.500 0.476 -0.775) 2.661 10.468 ( -7.944 -0.318 2.995) 8.495 10.468 ( -7.944 0.317 2.995) 8.495 10.468 ( 7.944 -0.317 2.995) 8.495 10.468 ( 7.944 0.318 2.995) 8.495 10.568 ( -7.369 -0.983 -3.866) 8.379 10.568 ( -7.360 0.966 -3.866) 8.370 10.568 ( 7.360 -0.966 -3.866) 8.370 10.568 ( 7.369 0.983 -3.866) 8.379 14.681 ( -0.214 -0.161 0.124) 0.295 14.681 ( 0.213 -0.160 0.124) 0.294 14.681 ( -0.213 0.160 0.124) 0.294 14.681 ( 0.214 0.161 0.124) 0.295 14.708 ( -0.152 -0.236 -0.061) 0.287 14.708 ( 0.137 -0.234 -0.061) 0.278 14.708 ( -0.137 0.234 -0.061) 0.278 14.708 ( 0.152 0.236 -0.061) 0.287 =================== 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 3/13440 10.0 3.703 1.492 1.135 0.000 0.000 -0.000 3/13440 20.0 1.621 0.658 0.559 0.000 0.000 -0.000 3/13440 30.0 1.120 0.433 0.398 0.000 0.000 -0.000 3/13440 40.0 0.906 0.322 0.310 0.000 0.000 -0.000 3/13440 50.0 0.793 0.257 0.254 0.000 0.000 -0.000 3/13440 60.0 0.724 0.213 0.216 0.000 0.000 -0.000 3/13440 70.0 0.677 0.183 0.188 0.000 0.000 -0.000 3/13440 80.0 0.643 0.161 0.167 0.000 0.000 -0.000 3/13440 90.0 0.614 0.145 0.151 0.000 0.000 -0.000 3/13440 100.0 0.590 0.131 0.138 0.000 0.000 0.000 3/13440 110.0 0.568 0.120 0.127 0.000 0.000 0.000 3/13440 120.0 0.547 0.111 0.117 0.000 0.000 0.000 3/13440 130.0 0.527 0.104 0.110 0.000 0.000 0.000 3/13440 140.0 0.509 0.097 0.103 0.000 0.000 0.000 3/13440 150.0 0.491 0.091 0.097 0.000 0.000 0.000 3/13440 160.0 0.474 0.086 0.091 0.000 0.000 0.000 3/13440 170.0 0.457 0.082 0.087 0.000 0.000 0.000 3/13440 180.0 0.442 0.078 0.082 0.000 0.000 0.000 3/13440 190.0 0.427 0.074 0.079 0.000 0.000 0.000 3/13440 200.0 0.413 0.070 0.075 0.000 0.000 0.000 3/13440 210.0 0.399 0.067 0.072 0.000 0.000 0.000 3/13440 220.0 0.386 0.065 0.069 0.000 0.000 0.000 3/13440 230.0 0.374 0.062 0.066 0.000 0.000 0.000 3/13440 240.0 0.362 0.060 0.064 0.000 0.000 0.000 3/13440 250.0 0.351 0.057 0.061 0.000 0.000 0.000 3/13440 260.0 0.341 0.055 0.059 0.000 0.000 0.000 3/13440 270.0 0.331 0.053 0.057 0.000 0.000 0.000 3/13440 280.0 0.322 0.052 0.055 0.000 0.000 0.000 3/13440 290.0 0.313 0.050 0.053 0.000 0.000 0.000 3/13440 300.0 0.304 0.048 0.052 0.000 0.000 0.000 3/13440 310.0 0.296 0.047 0.050 0.000 0.000 0.000 3/13440 320.0 0.288 0.046 0.049 0.000 0.000 0.000 3/13440 330.0 0.281 0.044 0.047 0.000 0.000 0.000 3/13440 340.0 0.274 0.043 0.046 0.000 0.000 0.000 3/13440 350.0 0.267 0.042 0.045 0.000 0.000 0.000 3/13440 360.0 0.261 0.041 0.043 0.000 0.000 0.000 3/13440 370.0 0.254 0.040 0.042 0.000 0.000 0.000 3/13440 380.0 0.248 0.039 0.041 0.000 0.000 0.000 3/13440 390.0 0.243 0.038 0.040 0.000 0.000 0.000 3/13440 400.0 0.237 0.037 0.039 0.000 0.000 0.000 3/13440 410.0 0.232 0.036 0.038 0.000 0.000 0.000 3/13440 420.0 0.227 0.035 0.037 0.000 0.000 0.000 3/13440 430.0 0.222 0.034 0.037 0.000 0.000 0.000 3/13440 440.0 0.218 0.034 0.036 0.000 0.000 0.000 3/13440 450.0 0.213 0.033 0.035 0.000 0.000 0.000 3/13440 460.0 0.209 0.032 0.034 0.000 0.000 0.000 3/13440 470.0 0.205 0.031 0.034 0.000 0.000 0.000 3/13440 480.0 0.201 0.031 0.033 0.000 0.000 0.000 3/13440 490.0 0.197 0.030 0.032 0.000 0.000 0.000 3/13440 500.0 0.194 0.030 0.032 0.000 0.000 0.000 3/13440 510.0 0.190 0.029 0.031 0.000 0.000 0.000 3/13440 520.0 0.187 0.029 0.030 0.000 0.000 0.000 3/13440 530.0 0.184 0.028 0.030 0.000 0.000 0.000 3/13440 540.0 0.180 0.027 0.029 0.000 0.000 0.000 3/13440 550.0 0.177 0.027 0.029 0.000 0.000 0.000 3/13440 560.0 0.174 0.027 0.028 0.000 0.000 0.000 3/13440 570.0 0.171 0.026 0.028 0.000 0.000 0.000 3/13440 580.0 0.169 0.026 0.027 0.000 0.000 0.000 3/13440 590.0 0.166 0.025 0.027 0.000 0.000 0.000 3/13440 600.0 0.163 0.025 0.026 0.000 0.000 0.000 3/13440 610.0 0.161 0.024 0.026 0.000 0.000 0.000 3/13440 620.0 0.158 0.024 0.026 0.000 0.000 0.000 3/13440 630.0 0.156 0.024 0.025 0.000 0.000 0.000 3/13440 640.0 0.154 0.023 0.025 0.000 0.000 0.000 3/13440 650.0 0.151 0.023 0.024 0.000 0.000 0.000 3/13440 660.0 0.149 0.023 0.024 0.000 0.000 0.000 3/13440 670.0 0.147 0.022 0.024 0.000 0.000 0.000 3/13440 680.0 0.145 0.022 0.023 0.000 0.000 0.000 3/13440 690.0 0.143 0.022 0.023 0.000 0.000 0.000 3/13440 700.0 0.141 0.021 0.023 0.000 0.000 0.000 3/13440 710.0 0.139 0.021 0.022 0.000 0.000 0.000 3/13440 720.0 0.137 0.021 0.022 0.000 0.000 0.000 3/13440 730.0 0.135 0.020 0.022 0.000 0.000 0.000 3/13440 740.0 0.134 0.020 0.022 0.000 0.000 0.000 3/13440 750.0 0.132 0.020 0.021 0.000 0.000 0.000 3/13440 760.0 0.130 0.020 0.021 0.000 0.000 0.000 3/13440 770.0 0.129 0.019 0.021 0.000 0.000 0.000 3/13440 780.0 0.127 0.019 0.020 0.000 0.000 0.000 3/13440 790.0 0.125 0.019 0.020 0.000 0.000 0.000 3/13440 800.0 0.124 0.019 0.020 0.000 0.000 0.000 3/13440 810.0 0.122 0.018 0.020 0.000 0.000 0.000 3/13440 820.0 0.121 0.018 0.019 0.000 0.000 0.000 3/13440 830.0 0.120 0.018 0.019 0.000 0.000 0.000 3/13440 840.0 0.118 0.018 0.019 0.000 0.000 0.000 3/13440 850.0 0.117 0.018 0.019 0.000 0.000 0.000 3/13440 860.0 0.116 0.017 0.019 0.000 0.000 0.000 3/13440 870.0 0.114 0.017 0.018 0.000 0.000 0.000 3/13440 880.0 0.113 0.017 0.018 0.000 0.000 0.000 3/13440 890.0 0.112 0.017 0.018 0.000 0.000 0.000 3/13440 900.0 0.111 0.017 0.018 0.000 0.000 0.000 3/13440 910.0 0.109 0.016 0.018 0.000 0.000 0.000 3/13440 920.0 0.108 0.016 0.017 0.000 0.000 0.000 3/13440 930.0 0.107 0.016 0.017 0.000 0.000 0.000 3/13440 940.0 0.106 0.016 0.017 0.000 0.000 0.000 3/13440 950.0 0.105 0.016 0.017 0.000 0.000 0.000 3/13440 960.0 0.104 0.016 0.017 0.000 0.000 0.000 3/13440 970.0 0.103 0.015 0.017 0.000 0.000 0.000 3/13440 980.0 0.102 0.015 0.016 0.000 0.000 0.000 3/13440 990.0 0.101 0.015 0.016 0.000 0.000 0.000 3/13440 1000.0 0.100 0.015 0.016 0.000 0.000 0.000 3/13440 Thermal conductivity related properties were written into "kappa-m825.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:47:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|