----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:25:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.606927940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.738694339999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.281871069999999 Atomic positions (fractional): *1 Cl 0.39383905617892 0.87527473319368 0.12598402346534 35.453 2 Cl 0.10616094382108 0.12472526680632 0.62598402346534 35.453 3 Cl 0.89383905617892 0.62472526680632 0.37401597653466 35.453 4 Cl 0.60616094382108 0.37527473319368 0.87401597653466 35.453 5 Cl 0.60616094382108 0.12472526680632 0.87401597653466 35.453 6 Cl 0.89383905617892 0.87527473319368 0.37401597653466 35.453 7 Cl 0.10616094382108 0.37527473319368 0.62598402346534 35.453 8 Cl 0.39383905617892 0.62472526680632 0.12598402346534 35.453 *9 Cl 0.94383217779370 0.11603543339097 0.17483858373833 35.453 10 Cl 0.55616782220630 0.88396456660903 0.67483858373833 35.453 11 Cl 0.44383217779370 0.38396456660903 0.32516141626167 35.453 12 Cl 0.05616782220630 0.61603543339097 0.82516141626167 35.453 13 Cl 0.05616782220630 0.88396456660903 0.82516141626167 35.453 14 Cl 0.44383217779370 0.11603543339097 0.32516141626167 35.453 15 Cl 0.55616782220630 0.61603543339097 0.67483858373833 35.453 16 Cl 0.94383217779370 0.38396456660903 0.17483858373833 35.453 *17 Cl 0.27130735971019 0.25000000000000 0.02568129582336 35.453 18 Cl 0.22869264028981 0.75000000000000 0.52568129582336 35.453 19 Cl 0.77130735971019 0.25000000000000 0.47431870417664 35.453 20 Cl 0.72869264028981 0.75000000000000 0.97431870417664 35.453 *21 Rb 0.25891905679376 0.04731555662085 0.97161252609781 85.468 22 Rb 0.24108094320624 0.95268444337915 0.47161252609781 85.468 23 Rb 0.75891905679376 0.45268444337915 0.52838747390219 85.468 24 Rb 0.74108094320624 0.54731555662085 0.02838747390219 85.468 25 Rb 0.74108094320624 0.95268444337915 0.02838747390219 85.468 26 Rb 0.75891905679376 0.04731555662085 0.52838747390219 85.468 27 Rb 0.24108094320624 0.54731555662085 0.47161252609781 85.468 28 Rb 0.25891905679376 0.45268444337915 0.97161252609781 85.468 *29 Rb 0.08445842822986 0.75000000000000 0.14067409350616 85.468 30 Rb 0.41554157177014 0.25000000000000 0.64067409350616 85.468 31 Rb 0.58445842822986 0.75000000000000 0.35932590649384 85.468 32 Rb 0.91554157177014 0.25000000000000 0.85932590649384 85.468 *33 Pb 0.93158202951913 0.75000000000000 0.64568166605001 207.200 34 Pb 0.56841797048087 0.25000000000000 0.14568166605001 207.200 35 Pb 0.43158202951913 0.75000000000000 0.85431833394999 207.200 36 Pb 0.06841797048087 0.25000000000000 0.35431833394999 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.606927940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.738694339999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.281871069999999 Atomic positions (fractional): *1 Cl 0.39383905617892 0.87527473319368 0.12598402346534 35.453 > 1 2 Cl 0.10616094382108 0.12472526680632 0.62598402346534 35.453 > 2 3 Cl 0.89383905617892 0.62472526680632 0.37401597653466 35.453 > 3 4 Cl 0.60616094382108 0.37527473319368 0.87401597653466 35.453 > 4 5 Cl 0.60616094382108 0.12472526680632 0.87401597653466 35.453 > 5 6 Cl 0.89383905617892 0.87527473319368 0.37401597653466 35.453 > 6 7 Cl 0.10616094382108 0.37527473319368 0.62598402346534 35.453 > 7 8 Cl 0.39383905617892 0.62472526680632 0.12598402346534 35.453 > 8 *9 Cl 0.94383217779370 0.11603543339097 0.17483858373833 35.453 > 9 10 Cl 0.55616782220630 0.88396456660903 0.67483858373833 35.453 > 10 11 Cl 0.44383217779370 0.38396456660903 0.32516141626167 35.453 > 11 12 Cl 0.05616782220630 0.61603543339097 0.82516141626167 35.453 > 12 13 Cl 0.05616782220630 0.88396456660903 0.82516141626167 35.453 > 13 14 Cl 0.44383217779370 0.11603543339097 0.32516141626167 35.453 > 14 15 Cl 0.55616782220630 0.61603543339097 0.67483858373833 35.453 > 15 16 Cl 0.94383217779370 0.38396456660903 0.17483858373833 35.453 > 16 *17 Cl 0.27130735971019 0.25000000000000 0.02568129582336 35.453 > 17 18 Cl 0.22869264028981 0.75000000000000 0.52568129582336 35.453 > 18 19 Cl 0.77130735971019 0.25000000000000 0.47431870417664 35.453 > 19 20 Cl 0.72869264028981 0.75000000000000 0.97431870417664 35.453 > 20 *21 Rb 0.25891905679376 0.04731555662085 0.97161252609781 85.468 > 21 22 Rb 0.24108094320624 0.95268444337915 0.47161252609781 85.468 > 22 23 Rb 0.75891905679376 0.45268444337915 0.52838747390219 85.468 > 23 24 Rb 0.74108094320624 0.54731555662085 0.02838747390219 85.468 > 24 25 Rb 0.74108094320624 0.95268444337915 0.02838747390219 85.468 > 25 26 Rb 0.75891905679376 0.04731555662085 0.52838747390219 85.468 > 26 27 Rb 0.24108094320624 0.54731555662085 0.47161252609781 85.468 > 27 28 Rb 0.25891905679376 0.45268444337915 0.97161252609781 85.468 > 28 *29 Rb 0.08445842822986 0.75000000000000 0.14067409350616 85.468 > 29 30 Rb 0.41554157177014 0.25000000000000 0.64067409350616 85.468 > 30 31 Rb 0.58445842822986 0.75000000000000 0.35932590649384 85.468 > 31 32 Rb 0.91554157177014 0.25000000000000 0.85932590649384 85.468 > 32 *33 Pb 0.93158202951913 0.75000000000000 0.64568166605001 207.200 > 33 34 Pb 0.56841797048087 0.25000000000000 0.14568166605001 207.200 > 34 35 Pb 0.43158202951913 0.75000000000000 0.85431833394999 207.200 > 35 36 Pb 0.06841797048087 0.25000000000000 0.35431833394999 207.200 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.213855880000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.738694339999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.563742139999999 Atomic positions (fractional): *1 Cl 0.19691952808946 0.87527473319368 0.06299201173267 35.453 > 1 2 Cl 0.69691952808946 0.87527473319368 0.06299201173267 35.453 > 1 3 Cl 0.19691952808946 0.87527473319368 0.56299201173267 35.453 > 1 4 Cl 0.69691952808946 0.87527473319368 0.56299201173267 35.453 > 1 5 Cl 0.05308047191054 0.12472526680632 0.31299201173267 35.453 > 2 6 Cl 0.55308047191054 0.12472526680632 0.31299201173267 35.453 > 2 7 Cl 0.05308047191054 0.12472526680632 0.81299201173267 35.453 > 2 8 Cl 0.55308047191054 0.12472526680632 0.81299201173267 35.453 > 2 9 Cl 0.44691952808946 0.62472526680632 0.18700798826733 35.453 > 3 10 Cl 0.94691952808946 0.62472526680632 0.18700798826733 35.453 > 3 11 Cl 0.44691952808946 0.62472526680632 0.68700798826733 35.453 > 3 12 Cl 0.94691952808946 0.62472526680632 0.68700798826733 35.453 > 3 13 Cl 0.30308047191054 0.37527473319368 0.43700798826733 35.453 > 4 14 Cl 0.80308047191054 0.37527473319368 0.43700798826733 35.453 > 4 15 Cl 0.30308047191054 0.37527473319368 0.93700798826733 35.453 > 4 16 Cl 0.80308047191054 0.37527473319368 0.93700798826733 35.453 > 4 17 Cl 0.30308047191054 0.12472526680632 0.43700798826733 35.453 > 5 18 Cl 0.80308047191054 0.12472526680632 0.43700798826733 35.453 > 5 19 Cl 0.30308047191054 0.12472526680632 0.93700798826733 35.453 > 5 20 Cl 0.80308047191054 0.12472526680632 0.93700798826733 35.453 > 5 21 Cl 0.44691952808946 0.87527473319368 0.18700798826733 35.453 > 6 22 Cl 0.94691952808946 0.87527473319368 0.18700798826733 35.453 > 6 23 Cl 0.44691952808946 0.87527473319368 0.68700798826733 35.453 > 6 24 Cl 0.94691952808946 0.87527473319368 0.68700798826733 35.453 > 6 25 Cl 0.05308047191054 0.37527473319368 0.31299201173267 35.453 > 7 26 Cl 0.55308047191054 0.37527473319368 0.31299201173267 35.453 > 7 27 Cl 0.05308047191054 0.37527473319368 0.81299201173267 35.453 > 7 28 Cl 0.55308047191054 0.37527473319368 0.81299201173267 35.453 > 7 29 Cl 0.19691952808946 0.62472526680632 0.06299201173267 35.453 > 8 30 Cl 0.69691952808946 0.62472526680632 0.06299201173267 35.453 > 8 31 Cl 0.19691952808946 0.62472526680632 0.56299201173267 35.453 > 8 32 Cl 0.69691952808946 0.62472526680632 0.56299201173267 35.453 > 8 *33 Cl 0.47191608889685 0.11603543339097 0.08741929186916 35.453 > 9 34 Cl 0.97191608889685 0.11603543339097 0.08741929186916 35.453 > 9 35 Cl 0.47191608889685 0.11603543339097 0.58741929186916 35.453 > 9 36 Cl 0.97191608889685 0.11603543339097 0.58741929186916 35.453 > 9 37 Cl 0.27808391110315 0.88396456660903 0.33741929186916 35.453 > 10 38 Cl 0.77808391110315 0.88396456660903 0.33741929186916 35.453 > 10 39 Cl 0.27808391110315 0.88396456660903 0.83741929186916 35.453 > 10 40 Cl 0.77808391110315 0.88396456660903 0.83741929186916 35.453 > 10 41 Cl 0.22191608889685 0.38396456660903 0.16258070813084 35.453 > 11 42 Cl 0.72191608889685 0.38396456660903 0.16258070813084 35.453 > 11 43 Cl 0.22191608889685 0.38396456660903 0.66258070813084 35.453 > 11 44 Cl 0.72191608889685 0.38396456660903 0.66258070813084 35.453 > 11 45 Cl 0.02808391110315 0.61603543339097 0.41258070813084 35.453 > 12 46 Cl 0.52808391110315 0.61603543339097 0.41258070813084 35.453 > 12 47 Cl 0.02808391110315 0.61603543339097 0.91258070813084 35.453 > 12 48 Cl 0.52808391110315 0.61603543339097 0.91258070813084 35.453 > 12 49 Cl 0.02808391110315 0.88396456660903 0.41258070813084 35.453 > 13 50 Cl 0.52808391110315 0.88396456660903 0.41258070813084 35.453 > 13 51 Cl 0.02808391110315 0.88396456660903 0.91258070813084 35.453 > 13 52 Cl 0.52808391110315 0.88396456660903 0.91258070813084 35.453 > 13 53 Cl 0.22191608889685 0.11603543339097 0.16258070813084 35.453 > 14 54 Cl 0.72191608889685 0.11603543339097 0.16258070813084 35.453 > 14 55 Cl 0.22191608889685 0.11603543339097 0.66258070813084 35.453 > 14 56 Cl 0.72191608889685 0.11603543339097 0.66258070813084 35.453 > 14 57 Cl 0.27808391110315 0.61603543339097 0.33741929186916 35.453 > 15 58 Cl 0.77808391110315 0.61603543339097 0.33741929186916 35.453 > 15 59 Cl 0.27808391110315 0.61603543339097 0.83741929186916 35.453 > 15 60 Cl 0.77808391110315 0.61603543339097 0.83741929186916 35.453 > 15 61 Cl 0.47191608889685 0.38396456660903 0.08741929186916 35.453 > 16 62 Cl 0.97191608889685 0.38396456660903 0.08741929186916 35.453 > 16 63 Cl 0.47191608889685 0.38396456660903 0.58741929186916 35.453 > 16 64 Cl 0.97191608889685 0.38396456660903 0.58741929186916 35.453 > 16 *65 Cl 0.13565367985509 0.25000000000000 0.01284064791168 35.453 > 17 66 Cl 0.63565367985509 0.25000000000000 0.01284064791168 35.453 > 17 67 Cl 0.13565367985509 0.25000000000000 0.51284064791168 35.453 > 17 68 Cl 0.63565367985509 0.25000000000000 0.51284064791168 35.453 > 17 69 Cl 0.11434632014491 0.75000000000000 0.26284064791168 35.453 > 18 70 Cl 0.61434632014491 0.75000000000000 0.26284064791168 35.453 > 18 71 Cl 0.11434632014491 0.75000000000000 0.76284064791168 35.453 > 18 72 Cl 0.61434632014491 0.75000000000000 0.76284064791168 35.453 > 18 73 Cl 0.38565367985509 0.25000000000000 0.23715935208832 35.453 > 19 74 Cl 0.88565367985509 0.25000000000000 0.23715935208832 35.453 > 19 75 Cl 0.38565367985509 0.25000000000000 0.73715935208832 35.453 > 19 76 Cl 0.88565367985509 0.25000000000000 0.73715935208832 35.453 > 19 77 Cl 0.36434632014491 0.75000000000000 0.48715935208832 35.453 > 20 78 Cl 0.86434632014491 0.75000000000000 0.48715935208832 35.453 > 20 79 Cl 0.36434632014491 0.75000000000000 0.98715935208832 35.453 > 20 80 Cl 0.86434632014491 0.75000000000000 0.98715935208832 35.453 > 20 *81 Rb 0.12945952839688 0.04731555662085 0.48580626304891 85.468 > 21 82 Rb 0.62945952839688 0.04731555662085 0.48580626304891 85.468 > 21 83 Rb 0.12945952839688 0.04731555662085 0.98580626304891 85.468 > 21 84 Rb 0.62945952839688 0.04731555662085 0.98580626304891 85.468 > 21 85 Rb 0.12054047160312 0.95268444337915 0.23580626304891 85.468 > 22 86 Rb 0.62054047160312 0.95268444337915 0.23580626304891 85.468 > 22 87 Rb 0.12054047160312 0.95268444337915 0.73580626304891 85.468 > 22 88 Rb 0.62054047160312 0.95268444337915 0.73580626304891 85.468 > 22 89 Rb 0.37945952839688 0.45268444337915 0.26419373695109 85.468 > 23 90 Rb 0.87945952839688 0.45268444337915 0.26419373695109 85.468 > 23 91 Rb 0.37945952839688 0.45268444337915 0.76419373695109 85.468 > 23 92 Rb 0.87945952839688 0.45268444337915 0.76419373695109 85.468 > 23 93 Rb 0.37054047160312 0.54731555662085 0.01419373695109 85.468 > 24 94 Rb 0.87054047160312 0.54731555662085 0.01419373695109 85.468 > 24 95 Rb 0.37054047160312 0.54731555662085 0.51419373695109 85.468 > 24 96 Rb 0.87054047160312 0.54731555662085 0.51419373695109 85.468 > 24 97 Rb 0.37054047160312 0.95268444337915 0.01419373695109 85.468 > 25 98 Rb 0.87054047160312 0.95268444337915 0.01419373695109 85.468 > 25 99 Rb 0.37054047160312 0.95268444337915 0.51419373695109 85.468 > 25 100 Rb 0.87054047160312 0.95268444337915 0.51419373695109 85.468 > 25 101 Rb 0.37945952839688 0.04731555662085 0.26419373695109 85.468 > 26 102 Rb 0.87945952839688 0.04731555662085 0.26419373695109 85.468 > 26 103 Rb 0.37945952839688 0.04731555662085 0.76419373695109 85.468 > 26 104 Rb 0.87945952839688 0.04731555662085 0.76419373695109 85.468 > 26 105 Rb 0.12054047160312 0.54731555662085 0.23580626304891 85.468 > 27 106 Rb 0.62054047160312 0.54731555662085 0.23580626304891 85.468 > 27 107 Rb 0.12054047160312 0.54731555662085 0.73580626304891 85.468 > 27 108 Rb 0.62054047160312 0.54731555662085 0.73580626304891 85.468 > 27 109 Rb 0.12945952839688 0.45268444337915 0.48580626304891 85.468 > 28 110 Rb 0.62945952839688 0.45268444337915 0.48580626304891 85.468 > 28 111 Rb 0.12945952839688 0.45268444337915 0.98580626304891 85.468 > 28 112 Rb 0.62945952839688 0.45268444337915 0.98580626304891 85.468 > 28 *113 Rb 0.04222921411493 0.75000000000000 0.07033704675308 85.468 > 29 114 Rb 0.54222921411493 0.75000000000000 0.07033704675308 85.468 > 29 115 Rb 0.04222921411493 0.75000000000000 0.57033704675308 85.468 > 29 116 Rb 0.54222921411493 0.75000000000000 0.57033704675308 85.468 > 29 117 Rb 0.20777078588507 0.25000000000000 0.32033704675308 85.468 > 30 118 Rb 0.70777078588507 0.25000000000000 0.32033704675308 85.468 > 30 119 Rb 0.20777078588507 0.25000000000000 0.82033704675308 85.468 > 30 120 Rb 0.70777078588507 0.25000000000000 0.82033704675308 85.468 > 30 121 Rb 0.29222921411493 0.75000000000000 0.17966295324692 85.468 > 31 122 Rb 0.79222921411493 0.75000000000000 0.17966295324692 85.468 > 31 123 Rb 0.29222921411493 0.75000000000000 0.67966295324692 85.468 > 31 124 Rb 0.79222921411493 0.75000000000000 0.67966295324692 85.468 > 31 125 Rb 0.45777078588507 0.25000000000000 0.42966295324692 85.468 > 32 126 Rb 0.95777078588507 0.25000000000000 0.42966295324692 85.468 > 32 127 Rb 0.45777078588507 0.25000000000000 0.92966295324692 85.468 > 32 128 Rb 0.95777078588507 0.25000000000000 0.92966295324692 85.468 > 32 *129 Pb 0.46579101475957 0.75000000000000 0.32284083302500 207.200 > 33 130 Pb 0.96579101475957 0.75000000000000 0.32284083302500 207.200 > 33 131 Pb 0.46579101475957 0.75000000000000 0.82284083302500 207.200 > 33 132 Pb 0.96579101475957 0.75000000000000 0.82284083302500 207.200 > 33 133 Pb 0.28420898524043 0.25000000000000 0.07284083302501 207.200 > 34 134 Pb 0.78420898524043 0.25000000000000 0.07284083302501 207.200 > 34 135 Pb 0.28420898524043 0.25000000000000 0.57284083302500 207.200 > 34 136 Pb 0.78420898524043 0.25000000000000 0.57284083302500 207.200 > 34 137 Pb 0.21579101475957 0.75000000000000 0.42715916697500 207.200 > 35 138 Pb 0.71579101475957 0.75000000000000 0.42715916697500 207.200 > 35 139 Pb 0.21579101475957 0.75000000000000 0.92715916697500 207.200 > 35 140 Pb 0.71579101475957 0.75000000000000 0.92715916697500 207.200 > 35 141 Pb 0.03420898524043 0.25000000000000 0.17715916697500 207.200 > 36 142 Pb 0.53420898524043 0.25000000000000 0.17715916697500 207.200 > 36 143 Pb 0.03420898524043 0.25000000000000 0.67715916697500 207.200 > 36 144 Pb 0.53420898524043 0.25000000000000 0.67715916697500 207.200 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0440370 0.0000000 0.0000000 0.0000000 3.0624496 0.0000000 0.0000000 0.0000000 3.0738511 -------------------------- Born effective charges -------------------------- 1 Cl -1.0526601 0.1431041 0.1792811 0.0492088 -1.4088700 -0.4090095 0.0702481 -0.3806033 -1.4846222 2 Cl -1.0526601 0.1431041 -0.1792811 0.0492088 -1.4088700 0.4090095 -0.0702481 0.3806033 -1.4846222 3 Cl -1.0526601 -0.1431041 -0.1792811 -0.0492088 -1.4088700 -0.4090095 -0.0702481 -0.3806033 -1.4846222 4 Cl -1.0526601 -0.1431041 0.1792811 -0.0492088 -1.4088700 0.4090095 0.0702481 0.3806033 -1.4846222 5 Cl -1.0526601 0.1431041 0.1792811 0.0492088 -1.4088700 -0.4090095 0.0702481 -0.3806033 -1.4846222 6 Cl -1.0526601 0.1431041 -0.1792811 0.0492088 -1.4088700 0.4090095 -0.0702481 0.3806033 -1.4846222 7 Cl -1.0526601 -0.1431041 -0.1792811 -0.0492088 -1.4088700 -0.4090095 -0.0702481 -0.3806033 -1.4846222 8 Cl -1.0526601 -0.1431041 0.1792811 -0.0492088 -1.4088700 0.4090095 0.0702481 0.3806033 -1.4846222 9 Cl -1.1630204 -0.2379216 -0.1318550 -0.2895412 -1.5801189 -0.4249857 -0.1975143 -0.4857899 -1.2321318 10 Cl -1.1630204 -0.2379216 0.1318550 -0.2895412 -1.5801189 0.4249857 0.1975143 0.4857899 -1.2321318 11 Cl -1.1630204 0.2379216 0.1318550 0.2895412 -1.5801189 -0.4249857 0.1975143 -0.4857899 -1.2321318 12 Cl -1.1630204 0.2379216 -0.1318550 0.2895412 -1.5801189 0.4249857 -0.1975143 0.4857899 -1.2321318 13 Cl -1.1630204 -0.2379216 -0.1318550 -0.2895412 -1.5801189 -0.4249857 -0.1975143 -0.4857899 -1.2321318 14 Cl -1.1630204 -0.2379216 0.1318550 -0.2895412 -1.5801189 0.4249857 0.1975143 0.4857899 -1.2321318 15 Cl -1.1630204 0.2379216 0.1318550 0.2895412 -1.5801189 -0.4249857 0.1975143 -0.4857899 -1.2321318 16 Cl -1.1630204 0.2379216 -0.1318550 0.2895412 -1.5801189 0.4249857 -0.1975143 0.4857899 -1.2321318 17 Cl -1.9980168 0.0000000 -0.0488976 0.0000000 -0.8040567 0.0000000 -0.1514733 0.0000000 -1.2627880 18 Cl -1.9980168 0.0000000 0.0488976 0.0000000 -0.8040567 0.0000000 0.1514733 0.0000000 -1.2627880 19 Cl -1.9980168 0.0000000 0.0488976 0.0000000 -0.8040567 0.0000000 0.1514733 0.0000000 -1.2627880 20 Cl -1.9980168 0.0000000 -0.0488976 0.0000000 -0.8040567 0.0000000 -0.1514733 0.0000000 -1.2627880 21 Rb 1.1684665 0.0268871 0.0969097 0.0065481 1.5373587 0.0639281 0.0765441 0.1514752 1.1230101 22 Rb 1.1684665 0.0268871 -0.0969097 0.0065481 1.5373587 -0.0639281 -0.0765441 -0.1514752 1.1230101 23 Rb 1.1684665 -0.0268871 -0.0969097 -0.0065481 1.5373587 0.0639281 -0.0765441 0.1514752 1.1230101 24 Rb 1.1684665 -0.0268871 0.0969097 -0.0065481 1.5373587 -0.0639281 0.0765441 -0.1514752 1.1230101 25 Rb 1.1684665 0.0268871 0.0969097 0.0065481 1.5373587 0.0639281 0.0765441 0.1514752 1.1230101 26 Rb 1.1684665 0.0268871 -0.0969097 0.0065481 1.5373587 -0.0639281 -0.0765441 -0.1514752 1.1230101 27 Rb 1.1684665 -0.0268871 -0.0969097 -0.0065481 1.5373587 0.0639281 -0.0765441 0.1514752 1.1230101 28 Rb 1.1684665 -0.0268871 0.0969097 -0.0065481 1.5373587 -0.0639281 0.0765441 -0.1514752 1.1230101 29 Rb 1.3112323 0.0000000 -0.0348971 0.0000000 0.8844715 0.0000000 -0.0877855 0.0000000 1.4550757 30 Rb 1.3112323 0.0000000 0.0348971 0.0000000 0.8844715 0.0000000 0.0877855 0.0000000 1.4550757 31 Rb 1.3112323 0.0000000 0.0348971 0.0000000 0.8844715 0.0000000 0.0877855 0.0000000 1.4550757 32 Rb 1.3112323 0.0000000 -0.0348971 0.0000000 0.8844715 0.0000000 -0.0877855 0.0000000 1.4550757 33 Pb 2.7812124 0.0000000 -0.2340370 0.0000000 2.8228454 0.0000000 -0.0649133 0.0000000 2.9951999 34 Pb 2.7812124 0.0000000 0.2340370 0.0000000 2.8228454 0.0000000 0.0649133 0.0000000 2.9951999 35 Pb 2.7812124 0.0000000 0.2340370 0.0000000 2.8228454 0.0000000 0.0649133 0.0000000 2.9951999 36 Pb 2.7812124 0.0000000 -0.2340370 0.0000000 2.8228454 0.0000000 -0.0649133 0.0000000 2.9951999 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3060 Number of blocks in projector: 3060 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: 720 Use submatrix version of eigh solver. (1) Block: 500 / 720 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 720 / 720 (1) 209 eigenvectors found. (1) Complementary block size: 23 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 245 eigenvectors found. (2) Block: 576 / 576 (2) 70 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 396 Use standard eigh solver. Tree of FC basis block matrices: - (3060, 3018), data: False |-- (396, 390), data: True |-- (396, 390), data: True |-- (396, 390), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 10), data: (576, 16) @ (16, 10) |-- (76, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 11), data: (576, 17) @ (17, 11) |-- (76, 70), data: True |-- (250, 245), data: True |-- (250, 244), data: True |-- (720, 708), data: False |-- (720, 11), data: (720, 23) @ (23, 11) |-- (220, 209), data: True |-- (500, 488), data: False |-- (500, 11), data: (500, 23) @ (23, 11) |-- (250, 239), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 1.142 Solver_block: 200 / 560 - Time: 0.978 Solver_block: 300 / 560 - Time: 1.020 Solver_block: 400 / 560 - Time: 0.954 Solver_block: 500 / 560 - Time: 1.028 Solver_block: 560 / 560 - Time: 0.645 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.199 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3060 Number of blocks in projector: 3060 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: 720 Use submatrix version of eigh solver. (1) Block: 500 / 720 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 720 / 720 (1) 209 eigenvectors found. (1) Complementary block size: 23 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 245 eigenvectors found. (2) Block: 576 / 576 (2) 70 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 396 Use standard eigh solver. Tree of FC basis block matrices: - (3060, 3018), data: False |-- (396, 390), data: True |-- (396, 390), data: True |-- (396, 390), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 10), data: (576, 16) @ (16, 10) |-- (76, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 11), data: (576, 17) @ (17, 11) |-- (76, 70), data: True |-- (250, 245), data: True |-- (250, 244), data: True |-- (720, 708), data: False |-- (720, 11), data: (720, 23) @ (23, 11) |-- (220, 209), data: True |-- (500, 488), data: False |-- (500, 11), data: (500, 23) @ (23, 11) |-- (250, 239), data: True |-- (250, 238), 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 08:26:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:26:05]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.606927940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.738694339999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.281871069999999 Atomic positions (fractional): 1 Cl 0.39383905617892 0.87527473319368 0.12598402346534 35.453 2 Cl 0.10616094382108 0.12472526680632 0.62598402346534 35.453 3 Cl 0.89383905617892 0.62472526680632 0.37401597653466 35.453 4 Cl 0.60616094382108 0.37527473319368 0.87401597653466 35.453 5 Cl 0.60616094382108 0.12472526680632 0.87401597653466 35.453 6 Cl 0.89383905617892 0.87527473319368 0.37401597653466 35.453 7 Cl 0.10616094382108 0.37527473319368 0.62598402346534 35.453 8 Cl 0.39383905617892 0.62472526680632 0.12598402346534 35.453 9 Cl 0.94383217779370 0.11603543339097 0.17483858373833 35.453 10 Cl 0.55616782220630 0.88396456660903 0.67483858373833 35.453 11 Cl 0.44383217779370 0.38396456660903 0.32516141626167 35.453 12 Cl 0.05616782220630 0.61603543339097 0.82516141626167 35.453 13 Cl 0.05616782220630 0.88396456660903 0.82516141626167 35.453 14 Cl 0.44383217779370 0.11603543339097 0.32516141626167 35.453 15 Cl 0.55616782220630 0.61603543339097 0.67483858373833 35.453 16 Cl 0.94383217779370 0.38396456660903 0.17483858373833 35.453 17 Cl 0.27130735971019 0.25000000000000 0.02568129582336 35.453 18 Cl 0.22869264028981 0.75000000000000 0.52568129582336 35.453 19 Cl 0.77130735971019 0.25000000000000 0.47431870417664 35.453 20 Cl 0.72869264028981 0.75000000000000 0.97431870417664 35.453 21 Rb 0.25891905679376 0.04731555662085 0.97161252609781 85.468 22 Rb 0.24108094320624 0.95268444337915 0.47161252609781 85.468 23 Rb 0.75891905679376 0.45268444337915 0.52838747390219 85.468 24 Rb 0.74108094320624 0.54731555662085 0.02838747390219 85.468 25 Rb 0.74108094320624 0.95268444337915 0.02838747390219 85.468 26 Rb 0.75891905679376 0.04731555662085 0.52838747390219 85.468 27 Rb 0.24108094320624 0.54731555662085 0.47161252609781 85.468 28 Rb 0.25891905679376 0.45268444337915 0.97161252609781 85.468 29 Rb 0.08445842822986 0.75000000000000 0.14067409350616 85.468 30 Rb 0.41554157177014 0.25000000000000 0.64067409350616 85.468 31 Rb 0.58445842822986 0.75000000000000 0.35932590649384 85.468 32 Rb 0.91554157177014 0.25000000000000 0.85932590649384 85.468 33 Pb 0.93158202951913 0.75000000000000 0.64568166605001 207.200 34 Pb 0.56841797048087 0.25000000000000 0.14568166605001 207.200 35 Pb 0.43158202951913 0.75000000000000 0.85431833394999 207.200 36 Pb 0.06841797048087 0.25000000000000 0.35431833394999 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.213855880000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.738694339999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.563742139999999 Atomic positions (fractional): 1 Cl 0.19691952808946 0.87527473319368 0.06299201173267 35.453 > 1 2 Cl 0.69691952808946 0.87527473319368 0.06299201173267 35.453 > 1 3 Cl 0.19691952808946 0.87527473319368 0.56299201173267 35.453 > 1 4 Cl 0.69691952808946 0.87527473319368 0.56299201173267 35.453 > 1 5 Cl 0.05308047191054 0.12472526680632 0.31299201173267 35.453 > 5 6 Cl 0.55308047191054 0.12472526680632 0.31299201173267 35.453 > 5 7 Cl 0.05308047191054 0.12472526680632 0.81299201173267 35.453 > 5 8 Cl 0.55308047191054 0.12472526680632 0.81299201173267 35.453 > 5 9 Cl 0.44691952808946 0.62472526680632 0.18700798826733 35.453 > 9 10 Cl 0.94691952808946 0.62472526680632 0.18700798826733 35.453 > 9 11 Cl 0.44691952808946 0.62472526680632 0.68700798826733 35.453 > 9 12 Cl 0.94691952808946 0.62472526680632 0.68700798826733 35.453 > 9 13 Cl 0.30308047191054 0.37527473319368 0.43700798826733 35.453 > 13 14 Cl 0.80308047191054 0.37527473319368 0.43700798826733 35.453 > 13 15 Cl 0.30308047191054 0.37527473319368 0.93700798826733 35.453 > 13 16 Cl 0.80308047191054 0.37527473319368 0.93700798826733 35.453 > 13 17 Cl 0.30308047191054 0.12472526680632 0.43700798826733 35.453 > 17 18 Cl 0.80308047191054 0.12472526680632 0.43700798826733 35.453 > 17 19 Cl 0.30308047191054 0.12472526680632 0.93700798826733 35.453 > 17 20 Cl 0.80308047191054 0.12472526680632 0.93700798826733 35.453 > 17 21 Cl 0.44691952808946 0.87527473319368 0.18700798826733 35.453 > 21 22 Cl 0.94691952808946 0.87527473319368 0.18700798826733 35.453 > 21 23 Cl 0.44691952808946 0.87527473319368 0.68700798826733 35.453 > 21 24 Cl 0.94691952808946 0.87527473319368 0.68700798826733 35.453 > 21 25 Cl 0.05308047191054 0.37527473319368 0.31299201173267 35.453 > 25 26 Cl 0.55308047191054 0.37527473319368 0.31299201173267 35.453 > 25 27 Cl 0.05308047191054 0.37527473319368 0.81299201173267 35.453 > 25 28 Cl 0.55308047191054 0.37527473319368 0.81299201173267 35.453 > 25 29 Cl 0.19691952808946 0.62472526680632 0.06299201173267 35.453 > 29 30 Cl 0.69691952808946 0.62472526680632 0.06299201173267 35.453 > 29 31 Cl 0.19691952808946 0.62472526680632 0.56299201173267 35.453 > 29 32 Cl 0.69691952808946 0.62472526680632 0.56299201173267 35.453 > 29 33 Cl 0.47191608889685 0.11603543339097 0.08741929186916 35.453 > 33 34 Cl 0.97191608889685 0.11603543339097 0.08741929186916 35.453 > 33 35 Cl 0.47191608889685 0.11603543339097 0.58741929186916 35.453 > 33 36 Cl 0.97191608889685 0.11603543339097 0.58741929186916 35.453 > 33 37 Cl 0.27808391110315 0.88396456660903 0.33741929186916 35.453 > 37 38 Cl 0.77808391110315 0.88396456660903 0.33741929186916 35.453 > 37 39 Cl 0.27808391110315 0.88396456660903 0.83741929186916 35.453 > 37 40 Cl 0.77808391110315 0.88396456660903 0.83741929186916 35.453 > 37 41 Cl 0.22191608889685 0.38396456660903 0.16258070813084 35.453 > 41 42 Cl 0.72191608889685 0.38396456660903 0.16258070813084 35.453 > 41 43 Cl 0.22191608889685 0.38396456660903 0.66258070813084 35.453 > 41 44 Cl 0.72191608889685 0.38396456660903 0.66258070813084 35.453 > 41 45 Cl 0.02808391110315 0.61603543339097 0.41258070813084 35.453 > 45 46 Cl 0.52808391110315 0.61603543339097 0.41258070813084 35.453 > 45 47 Cl 0.02808391110315 0.61603543339097 0.91258070813084 35.453 > 45 48 Cl 0.52808391110315 0.61603543339097 0.91258070813084 35.453 > 45 49 Cl 0.02808391110315 0.88396456660903 0.41258070813084 35.453 > 49 50 Cl 0.52808391110315 0.88396456660903 0.41258070813084 35.453 > 49 51 Cl 0.02808391110315 0.88396456660903 0.91258070813084 35.453 > 49 52 Cl 0.52808391110315 0.88396456660903 0.91258070813084 35.453 > 49 53 Cl 0.22191608889685 0.11603543339097 0.16258070813084 35.453 > 53 54 Cl 0.72191608889685 0.11603543339097 0.16258070813084 35.453 > 53 55 Cl 0.22191608889685 0.11603543339097 0.66258070813084 35.453 > 53 56 Cl 0.72191608889685 0.11603543339097 0.66258070813084 35.453 > 53 57 Cl 0.27808391110315 0.61603543339097 0.33741929186916 35.453 > 57 58 Cl 0.77808391110315 0.61603543339097 0.33741929186916 35.453 > 57 59 Cl 0.27808391110315 0.61603543339097 0.83741929186916 35.453 > 57 60 Cl 0.77808391110315 0.61603543339097 0.83741929186916 35.453 > 57 61 Cl 0.47191608889685 0.38396456660903 0.08741929186916 35.453 > 61 62 Cl 0.97191608889685 0.38396456660903 0.08741929186916 35.453 > 61 63 Cl 0.47191608889685 0.38396456660903 0.58741929186916 35.453 > 61 64 Cl 0.97191608889685 0.38396456660903 0.58741929186916 35.453 > 61 65 Cl 0.13565367985509 0.25000000000000 0.01284064791168 35.453 > 65 66 Cl 0.63565367985509 0.25000000000000 0.01284064791168 35.453 > 65 67 Cl 0.13565367985509 0.25000000000000 0.51284064791168 35.453 > 65 68 Cl 0.63565367985509 0.25000000000000 0.51284064791168 35.453 > 65 69 Cl 0.11434632014491 0.75000000000000 0.26284064791168 35.453 > 69 70 Cl 0.61434632014491 0.75000000000000 0.26284064791168 35.453 > 69 71 Cl 0.11434632014491 0.75000000000000 0.76284064791168 35.453 > 69 72 Cl 0.61434632014491 0.75000000000000 0.76284064791168 35.453 > 69 73 Cl 0.38565367985509 0.25000000000000 0.23715935208832 35.453 > 73 74 Cl 0.88565367985509 0.25000000000000 0.23715935208832 35.453 > 73 75 Cl 0.38565367985509 0.25000000000000 0.73715935208832 35.453 > 73 76 Cl 0.88565367985509 0.25000000000000 0.73715935208832 35.453 > 73 77 Cl 0.36434632014491 0.75000000000000 0.48715935208832 35.453 > 77 78 Cl 0.86434632014491 0.75000000000000 0.48715935208832 35.453 > 77 79 Cl 0.36434632014491 0.75000000000000 0.98715935208832 35.453 > 77 80 Cl 0.86434632014491 0.75000000000000 0.98715935208832 35.453 > 77 81 Rb 0.12945952839688 0.04731555662085 0.48580626304891 85.468 > 81 82 Rb 0.62945952839688 0.04731555662085 0.48580626304891 85.468 > 81 83 Rb 0.12945952839688 0.04731555662085 0.98580626304891 85.468 > 81 84 Rb 0.62945952839688 0.04731555662085 0.98580626304891 85.468 > 81 85 Rb 0.12054047160312 0.95268444337915 0.23580626304891 85.468 > 85 86 Rb 0.62054047160312 0.95268444337915 0.23580626304891 85.468 > 85 87 Rb 0.12054047160312 0.95268444337915 0.73580626304891 85.468 > 85 88 Rb 0.62054047160312 0.95268444337915 0.73580626304891 85.468 > 85 89 Rb 0.37945952839688 0.45268444337915 0.26419373695109 85.468 > 89 90 Rb 0.87945952839688 0.45268444337915 0.26419373695109 85.468 > 89 91 Rb 0.37945952839688 0.45268444337915 0.76419373695109 85.468 > 89 92 Rb 0.87945952839688 0.45268444337915 0.76419373695109 85.468 > 89 93 Rb 0.37054047160312 0.54731555662085 0.01419373695109 85.468 > 93 94 Rb 0.87054047160312 0.54731555662085 0.01419373695109 85.468 > 93 95 Rb 0.37054047160312 0.54731555662085 0.51419373695109 85.468 > 93 96 Rb 0.87054047160312 0.54731555662085 0.51419373695109 85.468 > 93 97 Rb 0.37054047160312 0.95268444337915 0.01419373695109 85.468 > 97 98 Rb 0.87054047160312 0.95268444337915 0.01419373695109 85.468 > 97 99 Rb 0.37054047160312 0.95268444337915 0.51419373695109 85.468 > 97 100 Rb 0.87054047160312 0.95268444337915 0.51419373695109 85.468 > 97 101 Rb 0.37945952839688 0.04731555662085 0.26419373695109 85.468 > 101 102 Rb 0.87945952839688 0.04731555662085 0.26419373695109 85.468 > 101 103 Rb 0.37945952839688 0.04731555662085 0.76419373695109 85.468 > 101 104 Rb 0.87945952839688 0.04731555662085 0.76419373695109 85.468 > 101 105 Rb 0.12054047160312 0.54731555662085 0.23580626304891 85.468 > 105 106 Rb 0.62054047160312 0.54731555662085 0.23580626304891 85.468 > 105 107 Rb 0.12054047160312 0.54731555662085 0.73580626304891 85.468 > 105 108 Rb 0.62054047160312 0.54731555662085 0.73580626304891 85.468 > 105 109 Rb 0.12945952839688 0.45268444337915 0.48580626304891 85.468 > 109 110 Rb 0.62945952839688 0.45268444337915 0.48580626304891 85.468 > 109 111 Rb 0.12945952839688 0.45268444337915 0.98580626304891 85.468 > 109 112 Rb 0.62945952839688 0.45268444337915 0.98580626304891 85.468 > 109 113 Rb 0.04222921411493 0.75000000000000 0.07033704675308 85.468 > 113 114 Rb 0.54222921411493 0.75000000000000 0.07033704675308 85.468 > 113 115 Rb 0.04222921411493 0.75000000000000 0.57033704675308 85.468 > 113 116 Rb 0.54222921411493 0.75000000000000 0.57033704675308 85.468 > 113 117 Rb 0.20777078588507 0.25000000000000 0.32033704675308 85.468 > 117 118 Rb 0.70777078588507 0.25000000000000 0.32033704675308 85.468 > 117 119 Rb 0.20777078588507 0.25000000000000 0.82033704675308 85.468 > 117 120 Rb 0.70777078588507 0.25000000000000 0.82033704675308 85.468 > 117 121 Rb 0.29222921411493 0.75000000000000 0.17966295324692 85.468 > 121 122 Rb 0.79222921411493 0.75000000000000 0.17966295324692 85.468 > 121 123 Rb 0.29222921411493 0.75000000000000 0.67966295324692 85.468 > 121 124 Rb 0.79222921411493 0.75000000000000 0.67966295324692 85.468 > 121 125 Rb 0.45777078588507 0.25000000000000 0.42966295324692 85.468 > 125 126 Rb 0.95777078588507 0.25000000000000 0.42966295324692 85.468 > 125 127 Rb 0.45777078588507 0.25000000000000 0.92966295324692 85.468 > 125 128 Rb 0.95777078588507 0.25000000000000 0.92966295324692 85.468 > 125 129 Pb 0.46579101475957 0.75000000000000 0.32284083302500 207.200 > 129 130 Pb 0.96579101475957 0.75000000000000 0.32284083302500 207.200 > 129 131 Pb 0.46579101475957 0.75000000000000 0.82284083302500 207.200 > 129 132 Pb 0.96579101475957 0.75000000000000 0.82284083302500 207.200 > 129 133 Pb 0.28420898524043 0.25000000000000 0.07284083302501 207.200 > 133 134 Pb 0.78420898524043 0.25000000000000 0.07284083302501 207.200 > 133 135 Pb 0.28420898524043 0.25000000000000 0.57284083302500 207.200 > 133 136 Pb 0.78420898524043 0.25000000000000 0.57284083302500 207.200 > 133 137 Pb 0.21579101475957 0.75000000000000 0.42715916697500 207.200 > 137 138 Pb 0.71579101475957 0.75000000000000 0.42715916697500 207.200 > 137 139 Pb 0.21579101475957 0.75000000000000 0.92715916697500 207.200 > 137 140 Pb 0.71579101475957 0.75000000000000 0.92715916697500 207.200 > 137 141 Pb 0.03420898524043 0.25000000000000 0.17715916697500 207.200 > 141 142 Pb 0.53420898524043 0.25000000000000 0.17715916697500 207.200 > 141 143 Pb 0.03420898524043 0.25000000000000 0.67715916697500 207.200 > 141 144 Pb 0.53420898524043 0.25000000000000 0.67715916697500 207.200 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0440370 0.0000000 0.0000000 0.0000000 3.0624496 0.0000000 0.0000000 0.0000000 3.0738511 -------------------------- Born effective charges -------------------------- 1 Cl -1.0526601 0.1431041 0.1792811 0.0492088 -1.4088700 -0.4090095 0.0702481 -0.3806033 -1.4846222 2 Cl -1.0526601 0.1431041 -0.1792811 0.0492088 -1.4088700 0.4090095 -0.0702481 0.3806033 -1.4846222 3 Cl -1.0526601 -0.1431041 -0.1792811 -0.0492088 -1.4088700 -0.4090095 -0.0702481 -0.3806033 -1.4846222 4 Cl -1.0526601 -0.1431041 0.1792811 -0.0492088 -1.4088700 0.4090095 0.0702481 0.3806033 -1.4846222 5 Cl -1.0526601 0.1431041 0.1792811 0.0492088 -1.4088700 -0.4090095 0.0702481 -0.3806033 -1.4846222 6 Cl -1.0526601 0.1431041 -0.1792811 0.0492088 -1.4088700 0.4090095 -0.0702481 0.3806033 -1.4846222 7 Cl -1.0526601 -0.1431041 -0.1792811 -0.0492088 -1.4088700 -0.4090095 -0.0702481 -0.3806033 -1.4846222 8 Cl -1.0526601 -0.1431041 0.1792811 -0.0492088 -1.4088700 0.4090095 0.0702481 0.3806033 -1.4846222 9 Cl -1.1630204 -0.2379216 -0.1318550 -0.2895412 -1.5801189 -0.4249857 -0.1975143 -0.4857899 -1.2321318 10 Cl -1.1630204 -0.2379216 0.1318550 -0.2895412 -1.5801189 0.4249857 0.1975143 0.4857899 -1.2321318 11 Cl -1.1630204 0.2379216 0.1318550 0.2895412 -1.5801189 -0.4249857 0.1975143 -0.4857899 -1.2321318 12 Cl -1.1630204 0.2379216 -0.1318550 0.2895412 -1.5801189 0.4249857 -0.1975143 0.4857899 -1.2321318 13 Cl -1.1630204 -0.2379216 -0.1318550 -0.2895412 -1.5801189 -0.4249857 -0.1975143 -0.4857899 -1.2321318 14 Cl -1.1630204 -0.2379216 0.1318550 -0.2895412 -1.5801189 0.4249857 0.1975143 0.4857899 -1.2321318 15 Cl -1.1630204 0.2379216 0.1318550 0.2895412 -1.5801189 -0.4249857 0.1975143 -0.4857899 -1.2321318 16 Cl -1.1630204 0.2379216 -0.1318550 0.2895412 -1.5801189 0.4249857 -0.1975143 0.4857899 -1.2321318 17 Cl -1.9980168 0.0000000 -0.0488976 0.0000000 -0.8040567 0.0000000 -0.1514733 0.0000000 -1.2627880 18 Cl -1.9980168 0.0000000 0.0488976 0.0000000 -0.8040567 0.0000000 0.1514733 0.0000000 -1.2627880 19 Cl -1.9980168 0.0000000 0.0488976 0.0000000 -0.8040567 0.0000000 0.1514733 0.0000000 -1.2627880 20 Cl -1.9980168 0.0000000 -0.0488976 0.0000000 -0.8040567 0.0000000 -0.1514733 0.0000000 -1.2627880 21 Rb 1.1684665 0.0268871 0.0969097 0.0065481 1.5373587 0.0639281 0.0765441 0.1514752 1.1230101 22 Rb 1.1684665 0.0268871 -0.0969097 0.0065481 1.5373587 -0.0639281 -0.0765441 -0.1514752 1.1230101 23 Rb 1.1684665 -0.0268871 -0.0969097 -0.0065481 1.5373587 0.0639281 -0.0765441 0.1514752 1.1230101 24 Rb 1.1684665 -0.0268871 0.0969097 -0.0065481 1.5373587 -0.0639281 0.0765441 -0.1514752 1.1230101 25 Rb 1.1684665 0.0268871 0.0969097 0.0065481 1.5373587 0.0639281 0.0765441 0.1514752 1.1230101 26 Rb 1.1684665 0.0268871 -0.0969097 0.0065481 1.5373587 -0.0639281 -0.0765441 -0.1514752 1.1230101 27 Rb 1.1684665 -0.0268871 -0.0969097 -0.0065481 1.5373587 0.0639281 -0.0765441 0.1514752 1.1230101 28 Rb 1.1684665 -0.0268871 0.0969097 -0.0065481 1.5373587 -0.0639281 0.0765441 -0.1514752 1.1230101 29 Rb 1.3112323 0.0000000 -0.0348971 0.0000000 0.8844715 0.0000000 -0.0877855 0.0000000 1.4550757 30 Rb 1.3112323 0.0000000 0.0348971 0.0000000 0.8844715 0.0000000 0.0877855 0.0000000 1.4550757 31 Rb 1.3112323 0.0000000 0.0348971 0.0000000 0.8844715 0.0000000 0.0877855 0.0000000 1.4550757 32 Rb 1.3112323 0.0000000 -0.0348971 0.0000000 0.8844715 0.0000000 -0.0877855 0.0000000 1.4550757 33 Pb 2.7812124 0.0000000 -0.2340370 0.0000000 2.8228454 0.0000000 -0.0649133 0.0000000 2.9951999 34 Pb 2.7812124 0.0000000 0.2340370 0.0000000 2.8228454 0.0000000 0.0649133 0.0000000 2.9951999 35 Pb 2.7812124 0.0000000 0.2340370 0.0000000 2.8228454 0.0000000 0.0649133 0.0000000 2.9951999 36 Pb 2.7812124 0.0000000 -0.2340370 0.0000000 2.8228454 0.0000000 -0.0649133 0.0000000 2.9951999 ---------------------------------------------------------------------------- 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[ 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[ 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[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:26:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:26:45]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.606927940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.738694339999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.281871069999999 Atomic positions (fractional): 1 Cl 0.39383905617892 0.87527473319368 0.12598402346534 35.453 2 Cl 0.10616094382108 0.12472526680632 0.62598402346534 35.453 3 Cl 0.89383905617892 0.62472526680632 0.37401597653466 35.453 4 Cl 0.60616094382108 0.37527473319368 0.87401597653466 35.453 5 Cl 0.60616094382108 0.12472526680632 0.87401597653466 35.453 6 Cl 0.89383905617892 0.87527473319368 0.37401597653466 35.453 7 Cl 0.10616094382108 0.37527473319368 0.62598402346534 35.453 8 Cl 0.39383905617892 0.62472526680632 0.12598402346534 35.453 9 Cl 0.94383217779370 0.11603543339097 0.17483858373833 35.453 10 Cl 0.55616782220630 0.88396456660903 0.67483858373833 35.453 11 Cl 0.44383217779370 0.38396456660903 0.32516141626167 35.453 12 Cl 0.05616782220630 0.61603543339097 0.82516141626167 35.453 13 Cl 0.05616782220630 0.88396456660903 0.82516141626167 35.453 14 Cl 0.44383217779370 0.11603543339097 0.32516141626167 35.453 15 Cl 0.55616782220630 0.61603543339097 0.67483858373833 35.453 16 Cl 0.94383217779370 0.38396456660903 0.17483858373833 35.453 17 Cl 0.27130735971019 0.25000000000000 0.02568129582336 35.453 18 Cl 0.22869264028981 0.75000000000000 0.52568129582336 35.453 19 Cl 0.77130735971019 0.25000000000000 0.47431870417664 35.453 20 Cl 0.72869264028981 0.75000000000000 0.97431870417664 35.453 21 Rb 0.25891905679376 0.04731555662085 0.97161252609781 85.468 22 Rb 0.24108094320624 0.95268444337915 0.47161252609781 85.468 23 Rb 0.75891905679376 0.45268444337915 0.52838747390219 85.468 24 Rb 0.74108094320624 0.54731555662085 0.02838747390219 85.468 25 Rb 0.74108094320624 0.95268444337915 0.02838747390219 85.468 26 Rb 0.75891905679376 0.04731555662085 0.52838747390219 85.468 27 Rb 0.24108094320624 0.54731555662085 0.47161252609781 85.468 28 Rb 0.25891905679376 0.45268444337915 0.97161252609781 85.468 29 Rb 0.08445842822986 0.75000000000000 0.14067409350616 85.468 30 Rb 0.41554157177014 0.25000000000000 0.64067409350616 85.468 31 Rb 0.58445842822986 0.75000000000000 0.35932590649384 85.468 32 Rb 0.91554157177014 0.25000000000000 0.85932590649384 85.468 33 Pb 0.93158202951913 0.75000000000000 0.64568166605001 207.200 34 Pb 0.56841797048087 0.25000000000000 0.14568166605001 207.200 35 Pb 0.43158202951913 0.75000000000000 0.85431833394999 207.200 36 Pb 0.06841797048087 0.25000000000000 0.35431833394999 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.213855880000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.738694339999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.563742139999999 Atomic positions (fractional): 1 Cl 0.19691952808946 0.87527473319368 0.06299201173267 35.453 > 1 2 Cl 0.69691952808946 0.87527473319368 0.06299201173267 35.453 > 1 3 Cl 0.19691952808946 0.87527473319368 0.56299201173267 35.453 > 1 4 Cl 0.69691952808946 0.87527473319368 0.56299201173267 35.453 > 1 5 Cl 0.05308047191054 0.12472526680632 0.31299201173267 35.453 > 5 6 Cl 0.55308047191054 0.12472526680632 0.31299201173267 35.453 > 5 7 Cl 0.05308047191054 0.12472526680632 0.81299201173267 35.453 > 5 8 Cl 0.55308047191054 0.12472526680632 0.81299201173267 35.453 > 5 9 Cl 0.44691952808946 0.62472526680632 0.18700798826733 35.453 > 9 10 Cl 0.94691952808946 0.62472526680632 0.18700798826733 35.453 > 9 11 Cl 0.44691952808946 0.62472526680632 0.68700798826733 35.453 > 9 12 Cl 0.94691952808946 0.62472526680632 0.68700798826733 35.453 > 9 13 Cl 0.30308047191054 0.37527473319368 0.43700798826733 35.453 > 13 14 Cl 0.80308047191054 0.37527473319368 0.43700798826733 35.453 > 13 15 Cl 0.30308047191054 0.37527473319368 0.93700798826733 35.453 > 13 16 Cl 0.80308047191054 0.37527473319368 0.93700798826733 35.453 > 13 17 Cl 0.30308047191054 0.12472526680632 0.43700798826733 35.453 > 17 18 Cl 0.80308047191054 0.12472526680632 0.43700798826733 35.453 > 17 19 Cl 0.30308047191054 0.12472526680632 0.93700798826733 35.453 > 17 20 Cl 0.80308047191054 0.12472526680632 0.93700798826733 35.453 > 17 21 Cl 0.44691952808946 0.87527473319368 0.18700798826733 35.453 > 21 22 Cl 0.94691952808946 0.87527473319368 0.18700798826733 35.453 > 21 23 Cl 0.44691952808946 0.87527473319368 0.68700798826733 35.453 > 21 24 Cl 0.94691952808946 0.87527473319368 0.68700798826733 35.453 > 21 25 Cl 0.05308047191054 0.37527473319368 0.31299201173267 35.453 > 25 26 Cl 0.55308047191054 0.37527473319368 0.31299201173267 35.453 > 25 27 Cl 0.05308047191054 0.37527473319368 0.81299201173267 35.453 > 25 28 Cl 0.55308047191054 0.37527473319368 0.81299201173267 35.453 > 25 29 Cl 0.19691952808946 0.62472526680632 0.06299201173267 35.453 > 29 30 Cl 0.69691952808946 0.62472526680632 0.06299201173267 35.453 > 29 31 Cl 0.19691952808946 0.62472526680632 0.56299201173267 35.453 > 29 32 Cl 0.69691952808946 0.62472526680632 0.56299201173267 35.453 > 29 33 Cl 0.47191608889685 0.11603543339097 0.08741929186916 35.453 > 33 34 Cl 0.97191608889685 0.11603543339097 0.08741929186916 35.453 > 33 35 Cl 0.47191608889685 0.11603543339097 0.58741929186916 35.453 > 33 36 Cl 0.97191608889685 0.11603543339097 0.58741929186916 35.453 > 33 37 Cl 0.27808391110315 0.88396456660903 0.33741929186916 35.453 > 37 38 Cl 0.77808391110315 0.88396456660903 0.33741929186916 35.453 > 37 39 Cl 0.27808391110315 0.88396456660903 0.83741929186916 35.453 > 37 40 Cl 0.77808391110315 0.88396456660903 0.83741929186916 35.453 > 37 41 Cl 0.22191608889685 0.38396456660903 0.16258070813084 35.453 > 41 42 Cl 0.72191608889685 0.38396456660903 0.16258070813084 35.453 > 41 43 Cl 0.22191608889685 0.38396456660903 0.66258070813084 35.453 > 41 44 Cl 0.72191608889685 0.38396456660903 0.66258070813084 35.453 > 41 45 Cl 0.02808391110315 0.61603543339097 0.41258070813084 35.453 > 45 46 Cl 0.52808391110315 0.61603543339097 0.41258070813084 35.453 > 45 47 Cl 0.02808391110315 0.61603543339097 0.91258070813084 35.453 > 45 48 Cl 0.52808391110315 0.61603543339097 0.91258070813084 35.453 > 45 49 Cl 0.02808391110315 0.88396456660903 0.41258070813084 35.453 > 49 50 Cl 0.52808391110315 0.88396456660903 0.41258070813084 35.453 > 49 51 Cl 0.02808391110315 0.88396456660903 0.91258070813084 35.453 > 49 52 Cl 0.52808391110315 0.88396456660903 0.91258070813084 35.453 > 49 53 Cl 0.22191608889685 0.11603543339097 0.16258070813084 35.453 > 53 54 Cl 0.72191608889685 0.11603543339097 0.16258070813084 35.453 > 53 55 Cl 0.22191608889685 0.11603543339097 0.66258070813084 35.453 > 53 56 Cl 0.72191608889685 0.11603543339097 0.66258070813084 35.453 > 53 57 Cl 0.27808391110315 0.61603543339097 0.33741929186916 35.453 > 57 58 Cl 0.77808391110315 0.61603543339097 0.33741929186916 35.453 > 57 59 Cl 0.27808391110315 0.61603543339097 0.83741929186916 35.453 > 57 60 Cl 0.77808391110315 0.61603543339097 0.83741929186916 35.453 > 57 61 Cl 0.47191608889685 0.38396456660903 0.08741929186916 35.453 > 61 62 Cl 0.97191608889685 0.38396456660903 0.08741929186916 35.453 > 61 63 Cl 0.47191608889685 0.38396456660903 0.58741929186916 35.453 > 61 64 Cl 0.97191608889685 0.38396456660903 0.58741929186916 35.453 > 61 65 Cl 0.13565367985509 0.25000000000000 0.01284064791168 35.453 > 65 66 Cl 0.63565367985509 0.25000000000000 0.01284064791168 35.453 > 65 67 Cl 0.13565367985509 0.25000000000000 0.51284064791168 35.453 > 65 68 Cl 0.63565367985509 0.25000000000000 0.51284064791168 35.453 > 65 69 Cl 0.11434632014491 0.75000000000000 0.26284064791168 35.453 > 69 70 Cl 0.61434632014491 0.75000000000000 0.26284064791168 35.453 > 69 71 Cl 0.11434632014491 0.75000000000000 0.76284064791168 35.453 > 69 72 Cl 0.61434632014491 0.75000000000000 0.76284064791168 35.453 > 69 73 Cl 0.38565367985509 0.25000000000000 0.23715935208832 35.453 > 73 74 Cl 0.88565367985509 0.25000000000000 0.23715935208832 35.453 > 73 75 Cl 0.38565367985509 0.25000000000000 0.73715935208832 35.453 > 73 76 Cl 0.88565367985509 0.25000000000000 0.73715935208832 35.453 > 73 77 Cl 0.36434632014491 0.75000000000000 0.48715935208832 35.453 > 77 78 Cl 0.86434632014491 0.75000000000000 0.48715935208832 35.453 > 77 79 Cl 0.36434632014491 0.75000000000000 0.98715935208832 35.453 > 77 80 Cl 0.86434632014491 0.75000000000000 0.98715935208832 35.453 > 77 81 Rb 0.12945952839688 0.04731555662085 0.48580626304891 85.468 > 81 82 Rb 0.62945952839688 0.04731555662085 0.48580626304891 85.468 > 81 83 Rb 0.12945952839688 0.04731555662085 0.98580626304891 85.468 > 81 84 Rb 0.62945952839688 0.04731555662085 0.98580626304891 85.468 > 81 85 Rb 0.12054047160312 0.95268444337915 0.23580626304891 85.468 > 85 86 Rb 0.62054047160312 0.95268444337915 0.23580626304891 85.468 > 85 87 Rb 0.12054047160312 0.95268444337915 0.73580626304891 85.468 > 85 88 Rb 0.62054047160312 0.95268444337915 0.73580626304891 85.468 > 85 89 Rb 0.37945952839688 0.45268444337915 0.26419373695109 85.468 > 89 90 Rb 0.87945952839688 0.45268444337915 0.26419373695109 85.468 > 89 91 Rb 0.37945952839688 0.45268444337915 0.76419373695109 85.468 > 89 92 Rb 0.87945952839688 0.45268444337915 0.76419373695109 85.468 > 89 93 Rb 0.37054047160312 0.54731555662085 0.01419373695109 85.468 > 93 94 Rb 0.87054047160312 0.54731555662085 0.01419373695109 85.468 > 93 95 Rb 0.37054047160312 0.54731555662085 0.51419373695109 85.468 > 93 96 Rb 0.87054047160312 0.54731555662085 0.51419373695109 85.468 > 93 97 Rb 0.37054047160312 0.95268444337915 0.01419373695109 85.468 > 97 98 Rb 0.87054047160312 0.95268444337915 0.01419373695109 85.468 > 97 99 Rb 0.37054047160312 0.95268444337915 0.51419373695109 85.468 > 97 100 Rb 0.87054047160312 0.95268444337915 0.51419373695109 85.468 > 97 101 Rb 0.37945952839688 0.04731555662085 0.26419373695109 85.468 > 101 102 Rb 0.87945952839688 0.04731555662085 0.26419373695109 85.468 > 101 103 Rb 0.37945952839688 0.04731555662085 0.76419373695109 85.468 > 101 104 Rb 0.87945952839688 0.04731555662085 0.76419373695109 85.468 > 101 105 Rb 0.12054047160312 0.54731555662085 0.23580626304891 85.468 > 105 106 Rb 0.62054047160312 0.54731555662085 0.23580626304891 85.468 > 105 107 Rb 0.12054047160312 0.54731555662085 0.73580626304891 85.468 > 105 108 Rb 0.62054047160312 0.54731555662085 0.73580626304891 85.468 > 105 109 Rb 0.12945952839688 0.45268444337915 0.48580626304891 85.468 > 109 110 Rb 0.62945952839688 0.45268444337915 0.48580626304891 85.468 > 109 111 Rb 0.12945952839688 0.45268444337915 0.98580626304891 85.468 > 109 112 Rb 0.62945952839688 0.45268444337915 0.98580626304891 85.468 > 109 113 Rb 0.04222921411493 0.75000000000000 0.07033704675308 85.468 > 113 114 Rb 0.54222921411493 0.75000000000000 0.07033704675308 85.468 > 113 115 Rb 0.04222921411493 0.75000000000000 0.57033704675308 85.468 > 113 116 Rb 0.54222921411493 0.75000000000000 0.57033704675308 85.468 > 113 117 Rb 0.20777078588507 0.25000000000000 0.32033704675308 85.468 > 117 118 Rb 0.70777078588507 0.25000000000000 0.32033704675308 85.468 > 117 119 Rb 0.20777078588507 0.25000000000000 0.82033704675308 85.468 > 117 120 Rb 0.70777078588507 0.25000000000000 0.82033704675308 85.468 > 117 121 Rb 0.29222921411493 0.75000000000000 0.17966295324692 85.468 > 121 122 Rb 0.79222921411493 0.75000000000000 0.17966295324692 85.468 > 121 123 Rb 0.29222921411493 0.75000000000000 0.67966295324692 85.468 > 121 124 Rb 0.79222921411493 0.75000000000000 0.67966295324692 85.468 > 121 125 Rb 0.45777078588507 0.25000000000000 0.42966295324692 85.468 > 125 126 Rb 0.95777078588507 0.25000000000000 0.42966295324692 85.468 > 125 127 Rb 0.45777078588507 0.25000000000000 0.92966295324692 85.468 > 125 128 Rb 0.95777078588507 0.25000000000000 0.92966295324692 85.468 > 125 129 Pb 0.46579101475957 0.75000000000000 0.32284083302500 207.200 > 129 130 Pb 0.96579101475957 0.75000000000000 0.32284083302500 207.200 > 129 131 Pb 0.46579101475957 0.75000000000000 0.82284083302500 207.200 > 129 132 Pb 0.96579101475957 0.75000000000000 0.82284083302500 207.200 > 129 133 Pb 0.28420898524043 0.25000000000000 0.07284083302501 207.200 > 133 134 Pb 0.78420898524043 0.25000000000000 0.07284083302501 207.200 > 133 135 Pb 0.28420898524043 0.25000000000000 0.57284083302500 207.200 > 133 136 Pb 0.78420898524043 0.25000000000000 0.57284083302500 207.200 > 133 137 Pb 0.21579101475957 0.75000000000000 0.42715916697500 207.200 > 137 138 Pb 0.71579101475957 0.75000000000000 0.42715916697500 207.200 > 137 139 Pb 0.21579101475957 0.75000000000000 0.92715916697500 207.200 > 137 140 Pb 0.71579101475957 0.75000000000000 0.92715916697500 207.200 > 137 141 Pb 0.03420898524043 0.25000000000000 0.17715916697500 207.200 > 141 142 Pb 0.53420898524043 0.25000000000000 0.17715916697500 207.200 > 141 143 Pb 0.03420898524043 0.25000000000000 0.67715916697500 207.200 > 141 144 Pb 0.53420898524043 0.25000000000000 0.67715916697500 207.200 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.0440370 0.0000000 0.0000000 0.0000000 3.0624496 0.0000000 0.0000000 0.0000000 3.0738511 -------------------------- Born effective charges -------------------------- 1 Cl -1.0526601 0.1431041 0.1792811 0.0492088 -1.4088700 -0.4090095 0.0702481 -0.3806033 -1.4846222 2 Cl -1.0526601 0.1431041 -0.1792811 0.0492088 -1.4088700 0.4090095 -0.0702481 0.3806033 -1.4846222 3 Cl -1.0526601 -0.1431041 -0.1792811 -0.0492088 -1.4088700 -0.4090095 -0.0702481 -0.3806033 -1.4846222 4 Cl -1.0526601 -0.1431041 0.1792811 -0.0492088 -1.4088700 0.4090095 0.0702481 0.3806033 -1.4846222 5 Cl -1.0526601 0.1431041 0.1792811 0.0492088 -1.4088700 -0.4090095 0.0702481 -0.3806033 -1.4846222 6 Cl -1.0526601 0.1431041 -0.1792811 0.0492088 -1.4088700 0.4090095 -0.0702481 0.3806033 -1.4846222 7 Cl -1.0526601 -0.1431041 -0.1792811 -0.0492088 -1.4088700 -0.4090095 -0.0702481 -0.3806033 -1.4846222 8 Cl -1.0526601 -0.1431041 0.1792811 -0.0492088 -1.4088700 0.4090095 0.0702481 0.3806033 -1.4846222 9 Cl -1.1630204 -0.2379216 -0.1318550 -0.2895412 -1.5801189 -0.4249857 -0.1975143 -0.4857899 -1.2321318 10 Cl -1.1630204 -0.2379216 0.1318550 -0.2895412 -1.5801189 0.4249857 0.1975143 0.4857899 -1.2321318 11 Cl -1.1630204 0.2379216 0.1318550 0.2895412 -1.5801189 -0.4249857 0.1975143 -0.4857899 -1.2321318 12 Cl -1.1630204 0.2379216 -0.1318550 0.2895412 -1.5801189 0.4249857 -0.1975143 0.4857899 -1.2321318 13 Cl -1.1630204 -0.2379216 -0.1318550 -0.2895412 -1.5801189 -0.4249857 -0.1975143 -0.4857899 -1.2321318 14 Cl -1.1630204 -0.2379216 0.1318550 -0.2895412 -1.5801189 0.4249857 0.1975143 0.4857899 -1.2321318 15 Cl -1.1630204 0.2379216 0.1318550 0.2895412 -1.5801189 -0.4249857 0.1975143 -0.4857899 -1.2321318 16 Cl -1.1630204 0.2379216 -0.1318550 0.2895412 -1.5801189 0.4249857 -0.1975143 0.4857899 -1.2321318 17 Cl -1.9980168 0.0000000 -0.0488976 0.0000000 -0.8040567 0.0000000 -0.1514733 0.0000000 -1.2627880 18 Cl -1.9980168 0.0000000 0.0488976 0.0000000 -0.8040567 0.0000000 0.1514733 0.0000000 -1.2627880 19 Cl -1.9980168 0.0000000 0.0488976 0.0000000 -0.8040567 0.0000000 0.1514733 0.0000000 -1.2627880 20 Cl -1.9980168 0.0000000 -0.0488976 0.0000000 -0.8040567 0.0000000 -0.1514733 0.0000000 -1.2627880 21 Rb 1.1684665 0.0268871 0.0969097 0.0065481 1.5373587 0.0639281 0.0765441 0.1514752 1.1230101 22 Rb 1.1684665 0.0268871 -0.0969097 0.0065481 1.5373587 -0.0639281 -0.0765441 -0.1514752 1.1230101 23 Rb 1.1684665 -0.0268871 -0.0969097 -0.0065481 1.5373587 0.0639281 -0.0765441 0.1514752 1.1230101 24 Rb 1.1684665 -0.0268871 0.0969097 -0.0065481 1.5373587 -0.0639281 0.0765441 -0.1514752 1.1230101 25 Rb 1.1684665 0.0268871 0.0969097 0.0065481 1.5373587 0.0639281 0.0765441 0.1514752 1.1230101 26 Rb 1.1684665 0.0268871 -0.0969097 0.0065481 1.5373587 -0.0639281 -0.0765441 -0.1514752 1.1230101 27 Rb 1.1684665 -0.0268871 -0.0969097 -0.0065481 1.5373587 0.0639281 -0.0765441 0.1514752 1.1230101 28 Rb 1.1684665 -0.0268871 0.0969097 -0.0065481 1.5373587 -0.0639281 0.0765441 -0.1514752 1.1230101 29 Rb 1.3112323 0.0000000 -0.0348971 0.0000000 0.8844715 0.0000000 -0.0877855 0.0000000 1.4550757 30 Rb 1.3112323 0.0000000 0.0348971 0.0000000 0.8844715 0.0000000 0.0877855 0.0000000 1.4550757 31 Rb 1.3112323 0.0000000 0.0348971 0.0000000 0.8844715 0.0000000 0.0877855 0.0000000 1.4550757 32 Rb 1.3112323 0.0000000 -0.0348971 0.0000000 0.8844715 0.0000000 -0.0877855 0.0000000 1.4550757 33 Pb 2.7812124 0.0000000 -0.2340370 0.0000000 2.8228454 0.0000000 -0.0649133 0.0000000 2.9951999 34 Pb 2.7812124 0.0000000 0.2340370 0.0000000 2.8228454 0.0000000 0.0649133 0.0000000 2.9951999 35 Pb 2.7812124 0.0000000 0.2340370 0.0000000 2.8228454 0.0000000 0.0649133 0.0000000 2.9951999 36 Pb 2.7812124 0.0000000 -0.2340370 0.0000000 2.8228454 0.0000000 -0.0649133 0.0000000 2.9951999 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (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 ... [ 6 3 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.40, Number of G-points: 305, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 32 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 0.597 ( 0.000 0.000 0.000) 0.000 0.709 ( 0.000 0.000 0.000) 0.000 0.839 ( 0.000 0.000 0.000) 0.000 0.932 ( 0.000 0.000 0.000) 0.000 0.957 ( 0.000 0.000 0.000) 0.000 1.030 ( 0.000 0.000 0.000) 0.000 1.133 ( 0.000 0.000 0.000) 0.000 1.171 ( 0.000 0.000 0.000) 0.000 1.213 ( 0.000 0.000 0.000) 0.000 1.244 ( 0.000 0.000 0.000) 0.000 1.301 ( 0.000 0.000 0.000) 0.000 1.345 ( 0.000 0.000 0.000) 0.000 1.470 ( 0.000 0.000 0.000) 0.000 1.472 ( 0.000 0.000 0.000) 0.000 1.522 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.650 ( 0.000 0.000 0.000) 0.000 1.652 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.744 ( 0.000 0.000 0.000) 0.000 1.773 ( 0.000 0.000 0.000) 0.000 1.784 ( 0.000 0.000 0.000) 0.000 1.834 ( 0.000 0.000 0.000) 0.000 1.837 ( 0.000 0.000 0.000) 0.000 1.899 ( 0.000 0.000 0.000) 0.000 1.915 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.058 ( 0.000 0.000 0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.081 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.146 ( 0.000 0.000 0.000) 0.000 2.208 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.271 ( 0.000 0.000 0.000) 0.000 2.303 ( 0.000 0.000 0.000) 0.000 2.344 ( 0.000 0.000 0.000) 0.000 2.353 ( 0.000 0.000 0.000) 0.000 2.356 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.450 ( 0.000 0.000 0.000) 0.000 2.499 ( 0.000 0.000 0.000) 0.000 2.502 ( 0.000 0.000 0.000) 0.000 2.621 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.725 ( 0.000 0.000 0.000) 0.000 2.771 ( 0.000 0.000 0.000) 0.000 2.774 ( 0.000 0.000 0.000) 0.000 2.810 ( 0.000 0.000 0.000) 0.000 2.890 ( 0.000 0.000 0.000) 0.000 2.937 ( 0.000 0.000 0.000) 0.000 2.979 ( 0.000 0.000 0.000) 0.000 2.984 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 3.002 ( 0.000 0.000 0.000) 0.000 3.006 ( 0.000 0.000 0.000) 0.000 3.015 ( 0.000 0.000 0.000) 0.000 3.124 ( 0.000 0.000 0.000) 0.000 3.132 ( 0.000 0.000 0.000) 0.000 3.201 ( 0.000 0.000 0.000) 0.000 3.244 ( 0.000 0.000 0.000) 0.000 3.369 ( 0.000 0.000 0.000) 0.000 3.374 ( 0.000 0.000 0.000) 0.000 3.391 ( 0.000 0.000 0.000) 0.000 3.394 ( 0.000 0.000 0.000) 0.000 3.423 ( 0.000 0.000 0.000) 0.000 3.435 ( 0.000 0.000 0.000) 0.000 3.476 ( 0.000 0.000 0.000) 0.000 3.519 ( 0.000 0.000 0.000) 0.000 3.629 ( 0.000 0.000 0.000) 0.000 3.641 ( 0.000 0.000 0.000) 0.000 3.650 ( 0.000 0.000 0.000) 0.000 3.696 ( 0.000 0.000 0.000) 0.000 3.762 ( 0.000 0.000 0.000) 0.000 3.854 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 4.027 ( 0.000 0.000 0.000) 0.000 4.205 ( 0.000 0.000 0.000) 0.000 4.226 ( 0.000 0.000 0.000) 0.000 4.274 ( 0.000 0.000 0.000) 0.000 4.419 ( 0.000 0.000 0.000) 0.000 4.497 ( 0.000 0.000 0.000) 0.000 4.568 ( 0.000 0.000 0.000) 0.000 4.572 ( 0.000 0.000 0.000) 0.000 4.584 ( 0.000 0.000 0.000) 0.000 4.654 ( 0.000 0.000 0.000) 0.000 4.821 ( 0.000 0.000 0.000) 0.000 4.868 ( 0.000 0.000 0.000) 0.000 4.874 ( 0.000 0.000 0.000) 0.000 5.026 ( 0.000 0.000 0.000) 0.000 5.060 ( 0.000 0.000 0.000) 0.000 5.161 ( 0.000 0.000 0.000) 0.000 5.183 ( 0.000 0.000 0.000) 0.000 5.272 ( 0.000 0.000 0.000) 0.000 5.360 ( 0.000 0.000 0.000) 0.000 5.431 ( 0.000 0.000 0.000) 0.000 5.979 ( 0.000 0.000 0.000) 0.000 6.043 ( 0.000 0.000 0.000) 0.000 6.127 ( 0.000 0.000 0.000) 0.000 6.312 ( 0.000 0.000 0.000) 0.000 6.317 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.270 ( 13.448 0.000 0.000) 13.448 0.312 ( 15.864 0.000 0.000) 15.864 0.446 ( 22.661 0.000 0.000) 22.661 0.695 ( 8.736 0.000 0.000) 8.736 0.776 ( 6.227 0.000 0.000) 6.227 0.809 ( -1.864 0.000 0.000) 1.864 0.901 ( -1.457 0.000 0.000) 1.457 0.946 ( -0.026 0.000 0.000) 0.026 1.100 ( 4.994 0.000 0.000) 4.994 1.144 ( 0.403 0.000 0.000) 0.403 1.199 ( 1.407 0.000 0.000) 1.407 1.230 ( -3.402 0.000 0.000) 3.402 1.284 ( -1.690 0.000 0.000) 1.690 1.301 ( 4.258 0.000 0.000) 4.258 1.373 ( 3.046 0.000 0.000) 3.046 1.459 ( -1.147 0.000 0.000) 1.147 1.465 ( 0.422 0.000 0.000) 0.422 1.541 ( 1.057 0.000 0.000) 1.057 1.574 ( -4.007 0.000 0.000) 4.007 1.599 ( 2.077 0.000 0.000) 2.077 1.665 ( -0.030 0.000 0.000) 0.030 1.674 ( -0.827 0.000 0.000) 0.827 1.734 ( -0.743 0.000 0.000) 0.743 1.735 ( 1.878 0.000 0.000) 1.878 1.751 ( -2.650 0.000 0.000) 2.650 1.770 ( -4.390 0.000 0.000) 4.390 1.819 ( 4.170 0.000 0.000) 4.170 1.846 ( 0.828 0.000 0.000) 0.828 1.872 ( -4.835 0.000 0.000) 4.835 1.893 ( -0.377 0.000 0.000) 0.377 1.938 ( -2.132 0.000 0.000) 2.132 1.991 ( -5.719 0.000 0.000) 5.719 2.003 ( -3.141 0.000 0.000) 3.141 2.004 ( -2.875 0.000 0.000) 2.875 2.035 ( -4.737 0.000 0.000) 4.737 2.057 ( 6.414 0.000 0.000) 6.414 2.115 ( -0.200 0.000 0.000) 0.200 2.121 ( -3.204 0.000 0.000) 3.204 2.210 ( -0.028 0.000 0.000) 0.028 2.284 ( -1.677 0.000 0.000) 1.677 2.306 ( 0.292 0.000 0.000) 0.292 2.307 ( 0.736 0.000 0.000) 0.736 2.314 ( -3.866 0.000 0.000) 3.866 2.359 ( 1.024 0.000 0.000) 1.024 2.360 ( 2.107 0.000 0.000) 2.107 2.427 ( 2.346 0.000 0.000) 2.346 2.453 ( -4.370 0.000 0.000) 4.370 2.470 ( -2.393 0.000 0.000) 2.393 2.559 ( -0.318 0.000 0.000) 0.318 2.612 ( -0.958 0.000 0.000) 0.958 2.655 ( 0.267 0.000 0.000) 0.267 2.656 ( -1.878 0.000 0.000) 1.878 2.708 ( -2.754 0.000 0.000) 2.754 2.740 ( -2.069 0.000 0.000) 2.069 2.776 ( -3.410 0.000 0.000) 3.410 2.808 ( -0.017 0.000 0.000) 0.017 2.879 ( -5.242 0.000 0.000) 5.242 2.897 ( 0.690 0.000 0.000) 0.690 2.941 ( -3.095 0.000 0.000) 3.095 2.952 ( 1.494 0.000 0.000) 1.494 2.987 ( 0.252 0.000 0.000) 0.252 3.040 ( 2.175 0.000 0.000) 2.175 3.048 ( 2.798 0.000 0.000) 2.798 3.053 ( 4.503 0.000 0.000) 4.503 3.192 ( -0.071 0.000 0.000) 0.071 3.224 ( -1.298 0.000 0.000) 1.298 3.307 ( 9.223 0.000 0.000) 9.223 3.333 ( -4.112 0.000 0.000) 4.112 3.347 ( 0.294 0.000 0.000) 0.294 3.358 ( -3.483 0.000 0.000) 3.483 3.369 ( -0.918 0.000 0.000) 0.918 3.430 ( -0.067 0.000 0.000) 0.067 3.444 ( 0.786 0.000 0.000) 0.786 3.484 ( 6.728 0.000 0.000) 6.728 3.518 ( 3.901 0.000 0.000) 3.901 3.546 ( 1.868 0.000 0.000) 1.868 3.645 ( 2.169 0.000 0.000) 2.169 3.665 ( 0.816 0.000 0.000) 0.816 3.698 ( 0.116 0.000 0.000) 0.116 3.765 ( 0.336 0.000 0.000) 0.336 3.829 ( -2.422 0.000 0.000) 2.422 3.986 ( -0.724 0.000 0.000) 0.724 4.064 ( 3.683 0.000 0.000) 3.683 4.202 ( -0.111 0.000 0.000) 0.111 4.247 ( 1.871 0.000 0.000) 1.871 4.265 ( -0.877 0.000 0.000) 0.877 4.386 ( -0.723 0.000 0.000) 0.723 4.407 ( -1.191 0.000 0.000) 1.191 4.510 ( 1.257 0.000 0.000) 1.257 4.573 ( 0.160 0.000 0.000) 0.160 4.607 ( 2.244 0.000 0.000) 2.244 4.661 ( 0.653 0.000 0.000) 0.653 4.714 ( -0.374 0.000 0.000) 0.374 4.828 ( 0.622 0.000 0.000) 0.622 4.847 ( -1.857 0.000 0.000) 1.857 4.874 ( -0.222 0.000 0.000) 0.222 5.014 ( 0.050 0.000 0.000) 0.050 5.123 ( 5.298 0.000 0.000) 5.298 5.151 ( -1.060 0.000 0.000) 1.060 5.177 ( -0.695 0.000 0.000) 0.695 5.232 ( -3.751 0.000 0.000) 3.751 5.358 ( -0.123 0.000 0.000) 0.123 5.559 ( -6.157 0.000 0.000) 6.157 5.893 ( -8.348 0.000 0.000) 8.348 6.133 ( 6.960 0.000 0.000) 6.960 6.316 ( 0.649 0.000 0.000) 0.649 6.338 ( 1.766 0.000 0.000) 1.766 6.531 ( -1.428 0.000 0.000) 1.428 ======================= Grid point 2 (3/32) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 11.567 0.000 0.000) 11.567 0.606 ( 14.058 0.000 0.000) 14.058 0.779 ( -1.817 0.000 0.000) 1.817 0.815 ( 9.709 0.000 0.000) 9.709 0.876 ( 3.459 0.000 0.000) 3.459 0.899 ( 15.059 0.000 0.000) 15.059 0.968 ( 8.648 0.000 0.000) 8.648 0.974 ( 2.479 0.000 0.000) 2.479 1.116 ( -6.987 0.000 0.000) 6.987 1.122 ( -3.748 0.000 0.000) 3.748 1.157 ( 1.767 0.000 0.000) 1.767 1.213 ( -1.475 0.000 0.000) 1.475 1.264 ( -0.447 0.000 0.000) 0.447 1.330 ( -3.214 0.000 0.000) 3.214 1.450 ( 1.308 0.000 0.000) 1.308 1.464 ( 5.267 0.000 0.000) 5.267 1.485 ( 1.553 0.000 0.000) 1.553 1.543 ( 1.410 0.000 0.000) 1.410 1.563 ( 1.207 0.000 0.000) 1.207 1.615 ( -3.576 0.000 0.000) 3.576 1.645 ( 2.529 0.000 0.000) 2.529 1.666 ( -0.035 0.000 0.000) 0.035 1.675 ( -4.869 0.000 0.000) 4.869 1.723 ( -0.400 0.000 0.000) 0.400 1.729 ( -2.671 0.000 0.000) 2.671 1.746 ( 1.252 0.000 0.000) 1.252 1.766 ( -3.818 0.000 0.000) 3.818 1.844 ( -1.862 0.000 0.000) 1.862 1.872 ( -0.716 0.000 0.000) 0.716 1.879 ( -0.803 0.000 0.000) 0.803 1.898 ( -3.123 0.000 0.000) 3.123 1.918 ( -0.313 0.000 0.000) 0.313 1.930 ( -4.500 0.000 0.000) 4.500 1.938 ( -2.787 0.000 0.000) 2.787 1.990 ( -0.782 0.000 0.000) 0.782 2.070 ( 0.642 0.000 0.000) 0.642 2.073 ( -3.979 0.000 0.000) 3.979 2.161 ( 2.638 0.000 0.000) 2.638 2.183 ( -7.224 0.000 0.000) 7.224 2.206 ( 0.903 0.000 0.000) 0.903 2.219 ( -4.054 0.000 0.000) 4.054 2.291 ( -1.520 0.000 0.000) 1.520 2.305 ( -0.783 0.000 0.000) 0.783 2.371 ( -4.264 0.000 0.000) 4.264 2.405 ( 3.403 0.000 0.000) 3.403 2.426 ( 4.044 0.000 0.000) 4.044 2.458 ( 1.748 0.000 0.000) 1.748 2.489 ( 3.778 0.000 0.000) 3.778 2.545 ( -1.296 0.000 0.000) 1.296 2.585 ( -1.699 0.000 0.000) 1.699 2.602 ( -3.475 0.000 0.000) 3.475 2.639 ( -3.702 0.000 0.000) 3.702 2.681 ( 1.151 0.000 0.000) 1.151 2.693 ( -2.547 0.000 0.000) 2.547 2.712 ( -1.190 0.000 0.000) 1.190 2.807 ( -0.656 0.000 0.000) 0.656 2.836 ( -0.385 0.000 0.000) 0.385 2.877 ( -3.127 0.000 0.000) 3.127 2.917 ( 1.337 0.000 0.000) 1.337 2.982 ( -1.015 0.000 0.000) 1.015 2.993 ( 2.757 0.000 0.000) 2.757 3.078 ( 1.807 0.000 0.000) 1.807 3.091 ( 0.554 0.000 0.000) 0.554 3.112 ( 1.364 0.000 0.000) 1.364 3.211 ( 0.055 0.000 0.000) 0.055 3.215 ( 2.266 0.000 0.000) 2.266 3.258 ( -2.753 0.000 0.000) 2.753 3.290 ( -2.797 0.000 0.000) 2.797 3.305 ( -1.833 0.000 0.000) 1.833 3.331 ( -2.612 0.000 0.000) 2.612 3.433 ( 0.265 0.000 0.000) 0.265 3.447 ( -0.270 0.000 0.000) 0.270 3.486 ( 6.569 0.000 0.000) 6.569 3.583 ( 2.023 0.000 0.000) 2.023 3.602 ( 4.153 0.000 0.000) 4.153 3.646 ( 7.570 0.000 0.000) 7.570 3.666 ( -0.659 0.000 0.000) 0.659 3.694 ( -0.704 0.000 0.000) 0.704 3.697 ( 2.426 0.000 0.000) 2.426 3.766 ( -3.613 0.000 0.000) 3.613 3.782 ( 2.162 0.000 0.000) 2.162 3.955 ( -2.727 0.000 0.000) 2.727 4.159 ( 5.742 0.000 0.000) 5.742 4.205 ( 0.426 0.000 0.000) 0.426 4.243 ( -1.285 0.000 0.000) 1.285 4.291 ( 2.520 0.000 0.000) 2.520 4.353 ( -2.933 0.000 0.000) 2.933 4.377 ( -1.786 0.000 0.000) 1.786 4.539 ( 1.605 0.000 0.000) 1.605 4.576 ( -0.036 0.000 0.000) 0.036 4.664 ( 3.517 0.000 0.000) 3.517 4.677 ( 0.960 0.000 0.000) 0.960 4.708 ( -0.293 0.000 0.000) 0.293 4.800 ( -2.966 0.000 0.000) 2.966 4.841 ( 0.681 0.000 0.000) 0.681 4.865 ( -0.585 0.000 0.000) 0.585 5.034 ( 1.802 0.000 0.000) 1.802 5.120 ( -2.014 0.000 0.000) 2.014 5.155 ( -1.526 0.000 0.000) 1.526 5.156 ( -3.173 0.000 0.000) 3.173 5.258 ( 8.585 0.000 0.000) 8.585 5.362 ( 0.742 0.000 0.000) 0.742 5.455 ( -4.296 0.000 0.000) 4.296 5.687 ( -12.071 0.000 0.000) 12.071 6.254 ( 4.942 0.000 0.000) 4.942 6.329 ( 0.405 0.000 0.000) 0.405 6.381 ( 2.619 0.000 0.000) 2.619 6.492 ( -2.537 0.000 0.000) 2.537 ======================= Grid point 3 (4/32) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( -7.003 0.000 0.000) 7.003 0.701 ( 7.003 0.000 0.000) 7.003 0.824 ( -6.864 0.000 0.000) 6.864 0.824 ( 6.864 0.000 0.000) 6.864 0.972 ( -6.777 0.000 0.000) 6.777 0.972 ( 6.777 0.000 0.000) 6.777 1.032 ( -3.940 0.000 0.000) 3.940 1.032 ( 3.940 0.000 0.000) 3.940 1.129 ( -5.425 0.000 0.000) 5.425 1.129 ( 5.425 0.000 0.000) 5.425 1.189 ( -9.986 0.000 0.000) 9.986 1.189 ( 9.986 0.000 0.000) 9.986 1.219 ( -3.809 0.000 0.000) 3.809 1.219 ( 3.809 0.000 0.000) 3.809 1.488 ( -1.995 0.000 0.000) 1.995 1.488 ( 1.995 0.000 0.000) 1.995 1.532 ( -3.016 0.000 0.000) 3.016 1.532 ( 3.016 0.000 0.000) 3.016 1.592 ( -2.395 0.000 0.000) 2.395 1.592 ( 2.395 0.000 0.000) 2.395 1.636 ( -3.474 0.000 0.000) 3.474 1.636 ( 3.474 0.000 0.000) 3.474 1.707 ( -1.593 0.000 0.000) 1.593 1.707 ( 1.593 0.000 0.000) 1.593 1.762 ( -5.688 0.000 0.000) 5.688 1.762 ( 5.688 0.000 0.000) 5.688 1.781 ( -6.929 0.000 0.000) 6.929 1.781 ( 6.929 0.000 0.000) 6.929 1.798 ( -4.259 0.000 0.000) 4.259 1.798 ( 4.259 0.000 0.000) 4.259 1.876 ( -0.919 0.000 0.000) 0.919 1.876 ( 0.919 0.000 0.000) 0.919 1.919 ( -0.143 0.000 0.000) 0.143 1.919 ( 0.143 0.000 0.000) 0.143 1.992 ( -1.252 0.000 0.000) 1.252 1.992 ( 1.252 0.000 0.000) 1.252 2.130 ( -3.608 0.000 0.000) 3.608 2.130 ( 3.608 0.000 0.000) 3.608 2.154 ( -2.180 0.000 0.000) 2.180 2.154 ( 2.180 0.000 0.000) 2.180 2.267 ( -3.119 0.000 0.000) 3.119 2.267 ( 3.119 0.000 0.000) 3.119 2.296 ( -2.636 0.000 0.000) 2.636 2.296 ( 2.636 0.000 0.000) 2.636 2.467 ( -1.527 0.000 0.000) 1.527 2.467 ( 1.527 0.000 0.000) 1.527 2.506 ( -2.521 0.000 0.000) 2.521 2.506 ( 2.521 0.000 0.000) 2.521 2.556 ( -0.305 0.000 0.000) 0.305 2.556 ( 0.305 0.000 0.000) 0.305 2.567 ( -3.944 0.000 0.000) 3.944 2.567 ( 3.944 0.000 0.000) 3.944 2.663 ( -0.058 0.000 0.000) 0.058 2.663 ( 0.058 0.000 0.000) 0.058 2.765 ( -3.446 0.000 0.000) 3.446 2.765 ( 3.446 0.000 0.000) 3.446 2.840 ( -0.794 0.000 0.000) 0.794 2.840 ( 0.794 0.000 0.000) 0.794 2.950 ( -2.001 0.000 0.000) 2.001 2.950 ( 2.001 0.000 0.000) 2.001 3.055 ( -3.310 0.000 0.000) 3.310 3.055 ( 3.310 0.000 0.000) 3.310 3.110 ( -1.230 0.000 0.000) 1.230 3.110 ( 1.230 0.000 0.000) 1.230 3.225 ( -1.299 0.000 0.000) 1.299 3.225 ( 1.299 0.000 0.000) 1.299 3.264 ( -2.445 0.000 0.000) 2.445 3.264 ( 2.445 0.000 0.000) 2.445 3.282 ( -1.911 0.000 0.000) 1.911 3.282 ( 1.911 0.000 0.000) 1.911 3.439 ( -0.412 0.000 0.000) 0.412 3.439 ( 0.412 0.000 0.000) 0.412 3.583 ( -3.126 0.000 0.000) 3.126 3.583 ( 3.126 0.000 0.000) 3.126 3.666 ( -2.329 0.000 0.000) 2.329 3.666 ( 2.329 0.000 0.000) 2.329 3.677 ( -2.443 0.000 0.000) 2.443 3.677 ( 2.443 0.000 0.000) 2.443 3.726 ( -0.658 0.000 0.000) 0.658 3.726 ( 0.658 0.000 0.000) 0.658 3.873 ( -5.602 0.000 0.000) 5.602 3.873 ( 5.602 0.000 0.000) 5.602 4.220 ( -1.072 0.000 0.000) 1.072 4.220 ( 1.072 0.000 0.000) 1.072 4.271 ( -5.350 0.000 0.000) 5.350 4.271 ( 5.350 0.000 0.000) 5.350 4.338 ( -2.241 0.000 0.000) 2.241 4.338 ( 2.241 0.000 0.000) 2.241 4.566 ( -1.022 0.000 0.000) 1.022 4.566 ( 1.022 0.000 0.000) 1.022 4.697 ( -0.904 0.000 0.000) 0.904 4.697 ( 0.904 0.000 0.000) 0.904 4.735 ( -3.629 0.000 0.000) 3.629 4.735 ( 3.629 0.000 0.000) 3.629 4.853 ( -0.605 0.000 0.000) 0.605 4.853 ( 0.605 0.000 0.000) 0.605 5.076 ( -2.408 0.000 0.000) 2.408 5.076 ( 2.408 0.000 0.000) 2.408 5.131 ( -0.453 0.000 0.000) 0.453 5.131 ( 0.453 0.000 0.000) 0.453 5.391 ( -2.367 0.000 0.000) 2.367 5.391 ( 2.367 0.000 0.000) 2.367 5.454 ( -11.460 0.000 0.000) 11.460 5.454 ( 11.460 0.000 0.000) 11.460 6.318 ( -1.782 0.000 0.000) 1.782 6.318 ( 1.782 0.000 0.000) 1.782 6.437 ( -2.997 0.000 0.000) 2.997 6.437 ( 2.997 0.000 0.000) 2.997 ======================= Grid point 7 (5/32) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.282 ( 0.000 12.357 0.000) 12.357 0.312 ( 0.000 14.119 0.000) 14.119 0.490 ( 0.000 -4.749 0.000) 4.749 0.580 ( 0.000 -10.517 0.000) 10.517 0.688 ( 0.000 26.515 0.000) 26.515 0.824 ( 0.000 -0.856 0.000) 0.856 0.843 ( 0.000 -3.255 0.000) 3.255 0.983 ( 0.000 1.570 0.000) 1.570 1.092 ( 0.000 -3.339 0.000) 3.339 1.181 ( 0.000 8.519 0.000) 8.519 1.192 ( 0.000 0.453 0.000) 0.453 1.203 ( 0.000 -0.832 0.000) 0.832 1.269 ( 0.000 -18.999 0.000) 18.999 1.294 ( 0.000 0.486 0.000) 0.486 1.320 ( 0.000 2.921 0.000) 2.921 1.421 ( 0.000 -4.259 0.000) 4.259 1.421 ( 0.000 5.307 0.000) 5.307 1.528 ( 0.000 -4.289 0.000) 4.289 1.571 ( 0.000 1.659 0.000) 1.659 1.621 ( 0.000 -3.213 0.000) 3.213 1.624 ( 0.000 -1.350 0.000) 1.350 1.628 ( 0.000 -1.303 0.000) 1.303 1.707 ( 0.000 -0.200 0.000) 0.200 1.709 ( 0.000 -0.875 0.000) 0.875 1.759 ( 0.000 1.356 0.000) 1.356 1.804 ( 0.000 -2.829 0.000) 2.829 1.805 ( 0.000 1.501 0.000) 1.501 1.831 ( 0.000 -0.092 0.000) 0.092 1.850 ( 0.000 -1.124 0.000) 1.124 1.902 ( 0.000 -4.746 0.000) 4.746 1.965 ( 0.000 3.389 0.000) 3.389 2.004 ( 0.000 1.906 0.000) 1.906 2.029 ( 0.000 -0.640 0.000) 0.640 2.036 ( 0.000 -2.347 0.000) 2.347 2.089 ( 0.000 4.199 0.000) 4.199 2.154 ( 0.000 4.869 0.000) 4.869 2.178 ( 0.000 -4.415 0.000) 4.415 2.187 ( 0.000 4.213 0.000) 4.213 2.228 ( 0.000 -1.323 0.000) 1.323 2.257 ( 0.000 -2.132 0.000) 2.132 2.280 ( 0.000 1.562 0.000) 1.562 2.290 ( 0.000 -0.148 0.000) 0.148 2.364 ( 0.000 2.842 0.000) 2.842 2.366 ( 0.000 1.980 0.000) 1.980 2.383 ( 0.000 1.787 0.000) 1.787 2.457 ( 0.000 1.859 0.000) 1.859 2.481 ( 0.000 -0.605 0.000) 0.605 2.484 ( 0.000 1.026 0.000) 1.026 2.498 ( 0.000 -0.827 0.000) 0.827 2.517 ( 0.000 -8.511 0.000) 8.511 2.689 ( 0.000 1.137 0.000) 1.137 2.724 ( 0.000 -2.244 0.000) 2.244 2.761 ( 0.000 2.293 0.000) 2.293 2.809 ( 0.000 -1.045 0.000) 1.045 2.814 ( 0.000 2.877 0.000) 2.877 2.835 ( 0.000 1.278 0.000) 1.278 2.891 ( 0.000 1.114 0.000) 1.114 2.955 ( 0.000 -3.599 0.000) 3.599 2.978 ( 0.000 0.331 0.000) 0.331 2.978 ( 0.000 1.797 0.000) 1.797 2.988 ( 0.000 0.297 0.000) 0.297 2.994 ( 0.000 0.762 0.000) 0.762 3.012 ( 0.000 0.103 0.000) 0.103 3.022 ( 0.000 -2.082 0.000) 2.082 3.130 ( 0.000 0.301 0.000) 0.301 3.132 ( 0.000 0.030 0.000) 0.030 3.221 ( 0.000 3.032 0.000) 3.032 3.319 ( 0.000 -4.571 0.000) 4.571 3.322 ( 0.000 5.512 0.000) 5.512 3.385 ( 0.000 0.401 0.000) 0.401 3.391 ( 0.000 -0.235 0.000) 0.235 3.424 ( 0.000 -3.923 0.000) 3.923 3.449 ( 0.000 4.482 0.000) 4.482 3.459 ( 0.000 2.211 0.000) 2.211 3.509 ( 0.000 -1.599 0.000) 1.599 3.567 ( 0.000 -5.533 0.000) 5.533 3.625 ( 0.000 -0.133 0.000) 0.133 3.635 ( 0.000 -1.049 0.000) 1.049 3.703 ( 0.000 0.772 0.000) 0.772 3.713 ( 0.000 0.273 0.000) 0.273 3.781 ( 0.000 1.496 0.000) 1.496 3.820 ( 0.000 -2.242 0.000) 2.242 3.998 ( 0.000 0.569 0.000) 0.569 4.015 ( 0.000 -0.902 0.000) 0.902 4.216 ( 0.000 0.750 0.000) 0.750 4.226 ( 0.000 -0.132 0.000) 0.132 4.444 ( 0.000 1.705 0.000) 1.705 4.465 ( 0.000 0.018 0.000) 0.018 4.503 ( 0.000 1.024 0.000) 1.024 4.543 ( 0.000 -2.078 0.000) 2.078 4.581 ( 0.000 0.986 0.000) 0.986 4.618 ( 0.000 -2.424 0.000) 2.424 4.845 ( 0.000 2.106 0.000) 2.106 4.884 ( 0.000 0.761 0.000) 0.761 4.887 ( 0.000 0.853 0.000) 0.853 4.896 ( 0.000 -2.284 0.000) 2.284 5.018 ( 0.000 -0.539 0.000) 0.539 5.023 ( 0.000 -1.525 0.000) 1.525 5.250 ( 0.000 4.393 0.000) 4.393 5.306 ( 0.000 3.033 0.000) 3.033 5.330 ( 0.000 -2.755 0.000) 2.755 5.384 ( 0.000 -3.725 0.000) 3.725 6.008 ( 0.000 1.983 0.000) 1.983 6.037 ( 0.000 -0.684 0.000) 0.684 6.142 ( 0.000 1.465 0.000) 1.465 6.183 ( 0.000 -1.991 0.000) 1.991 6.313 ( 0.000 0.095 0.000) 0.095 6.316 ( 0.000 -0.100 0.000) 0.100 ======================= Grid point 8 (6/32) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 11.631 8.976 0.000) 14.691 0.436 ( 11.588 9.004 0.000) 14.675 0.591 ( 9.714 -4.068 0.000) 10.531 0.647 ( 6.057 -9.122 0.000) 10.949 0.745 ( 5.604 17.808 0.000) 18.669 0.840 ( 3.021 1.809 0.000) 3.521 0.896 ( 3.219 -2.195 0.000) 3.896 0.995 ( 0.193 -0.536 0.000) 0.569 1.075 ( 0.040 0.482 0.000) 0.484 1.115 ( -3.578 4.095 0.000) 5.438 1.196 ( 0.626 -0.377 0.000) 0.731 1.209 ( -0.319 -1.611 0.000) 1.643 1.237 ( -5.602 -5.201 0.000) 7.644 1.313 ( 2.710 -13.020 0.000) 13.299 1.380 ( 3.613 4.496 0.000) 5.768 1.432 ( 1.219 -0.858 0.000) 1.490 1.447 ( 2.684 4.534 0.000) 5.269 1.543 ( 1.251 -3.632 0.000) 3.841 1.581 ( 1.834 2.167 0.000) 2.839 1.603 ( -0.861 1.737 0.000) 1.939 1.647 ( 2.718 -3.061 0.000) 4.093 1.648 ( 0.739 -2.102 0.000) 2.228 1.728 ( 1.902 -0.815 0.000) 2.069 1.733 ( -4.398 1.001 0.000) 4.511 1.735 ( 2.510 -1.508 0.000) 2.928 1.765 ( -5.142 -1.065 0.000) 5.251 1.787 ( -0.073 1.761 0.000) 1.763 1.826 ( 2.053 -2.124 0.000) 2.954 1.847 ( 0.567 1.312 0.000) 1.429 1.901 ( -6.104 2.032 0.000) 6.434 1.938 ( 1.781 -5.611 0.000) 5.887 1.946 ( -7.260 -2.126 0.000) 7.564 2.015 ( 0.322 3.564 0.000) 3.578 2.045 ( -2.986 4.131 0.000) 5.098 2.066 ( 2.863 -0.895 0.000) 3.000 2.123 ( -2.072 2.432 0.000) 3.196 2.133 ( -1.718 2.245 0.000) 2.827 2.156 ( -2.459 0.689 0.000) 2.554 2.185 ( -3.747 -3.043 0.000) 4.827 2.247 ( -3.397 -2.520 0.000) 4.230 2.260 ( -1.744 0.759 0.000) 1.902 2.308 ( 0.581 -1.741 0.000) 1.835 2.321 ( -2.494 3.650 0.000) 4.420 2.387 ( 1.293 3.380 0.000) 3.619 2.395 ( -2.128 -1.070 0.000) 2.382 2.452 ( -3.202 0.716 0.000) 3.281 2.471 ( 1.521 0.629 0.000) 1.646 2.483 ( -1.077 0.095 0.000) 1.082 2.521 ( 1.254 -2.777 0.000) 3.047 2.554 ( 2.094 -2.875 0.000) 3.557 2.659 ( -2.483 1.136 0.000) 2.730 2.703 ( -1.960 -2.098 0.000) 2.871 2.742 ( -1.304 2.326 0.000) 2.667 2.751 ( -4.601 3.570 0.000) 5.824 2.778 ( -3.449 0.774 0.000) 3.534 2.802 ( -0.846 -2.094 0.000) 2.258 2.888 ( -0.356 1.734 0.000) 1.770 2.902 ( -3.114 2.522 0.000) 4.007 2.948 ( -0.335 -1.210 0.000) 1.256 2.967 ( 1.263 -2.950 0.000) 3.209 2.979 ( -0.020 1.193 0.000) 1.193 2.997 ( 1.030 -2.033 0.000) 2.279 3.007 ( 1.487 0.618 0.000) 1.610 3.045 ( 1.406 -2.096 0.000) 2.524 3.220 ( 0.292 3.413 0.000) 3.425 3.279 ( 5.069 0.652 0.000) 5.111 3.287 ( -1.148 1.285 0.000) 1.723 3.304 ( 9.239 -1.025 0.000) 9.296 3.348 ( 0.466 0.307 0.000) 0.558 3.364 ( -2.166 0.825 0.000) 2.318 3.384 ( -1.022 -0.798 0.000) 1.297 3.420 ( -0.091 -3.174 0.000) 3.175 3.466 ( 2.786 3.444 0.000) 4.430 3.484 ( 2.278 1.568 0.000) 2.765 3.526 ( -0.127 -0.454 0.000) 0.471 3.545 ( 3.306 -2.091 0.000) 3.912 3.644 ( 1.739 0.073 0.000) 1.740 3.653 ( 1.485 -0.709 0.000) 1.646 3.727 ( 2.035 3.225 0.000) 3.813 3.774 ( 0.148 0.977 0.000) 0.989 3.798 ( -1.513 -2.191 0.000) 2.663 3.881 ( 10.066 -11.845 0.000) 15.544 3.998 ( -0.078 1.222 0.000) 1.225 4.036 ( 1.932 -2.066 0.000) 2.829 4.223 ( 0.907 1.444 0.000) 1.705 4.245 ( 1.776 -0.417 0.000) 1.824 4.421 ( -2.103 1.640 0.000) 2.667 4.440 ( -1.934 0.086 0.000) 1.936 4.519 ( 1.519 1.476 0.000) 2.118 4.567 ( 1.981 -2.414 0.000) 3.123 4.582 ( 0.123 0.974 0.000) 0.981 4.621 ( 0.238 -2.606 0.000) 2.617 4.849 ( 0.283 1.870 0.000) 1.892 4.875 ( -1.051 1.324 0.000) 1.690 4.878 ( -1.864 0.576 0.000) 1.951 4.881 ( -0.529 0.473 0.000) 0.710 5.017 ( 0.808 0.741 0.000) 1.096 5.059 ( 2.536 -3.080 0.000) 3.990 5.235 ( -6.514 2.689 0.000) 7.047 5.256 ( 0.806 4.318 0.000) 4.393 5.271 ( -7.772 0.437 0.000) 7.785 5.331 ( 0.192 -2.502 0.000) 2.509 5.720 ( -14.044 10.178 0.000) 17.345 5.859 ( -10.646 -3.473 0.000) 11.198 6.213 ( 6.238 6.816 0.000) 9.240 6.321 ( 0.924 0.481 0.000) 1.042 6.333 ( 1.484 -0.486 0.000) 1.561 6.389 ( 4.915 -9.248 0.000) 10.473 ======================= Grid point 9 (7/32) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 8.745 9.068 0.000) 12.597 0.661 ( 11.423 4.739 0.000) 12.367 0.763 ( 4.582 -3.294 0.000) 5.643 0.783 ( 8.651 -3.028 0.000) 9.166 0.879 ( 5.994 1.239 0.000) 6.121 0.906 ( 1.098 3.257 0.000) 3.437 0.969 ( 7.269 0.463 0.000) 7.283 0.977 ( -1.219 -6.404 0.000) 6.519 1.063 ( -4.840 -2.417 0.000) 5.410 1.132 ( 2.536 7.288 0.000) 7.716 1.152 ( -0.335 -7.644 0.000) 7.651 1.185 ( 2.170 3.513 0.000) 4.129 1.204 ( -1.264 -1.904 0.000) 2.286 1.364 ( 2.943 -7.780 0.000) 8.318 1.392 ( -2.146 4.692 0.000) 5.159 1.466 ( 0.852 -1.001 0.000) 1.315 1.507 ( 2.838 1.683 0.000) 3.299 1.563 ( 0.537 -2.705 0.000) 2.758 1.576 ( -2.313 2.298 0.000) 3.260 1.636 ( -4.622 -0.981 0.000) 4.725 1.643 ( -1.682 -0.093 0.000) 1.684 1.649 ( 4.882 3.766 0.000) 6.166 1.677 ( -1.876 -1.940 0.000) 2.698 1.693 ( -0.006 0.689 0.000) 0.689 1.718 ( -3.596 -0.466 0.000) 3.626 1.774 ( -0.945 -1.733 0.000) 1.974 1.813 ( 2.056 3.148 0.000) 3.760 1.817 ( 2.058 -1.826 0.000) 2.751 1.853 ( 0.082 -0.647 0.000) 0.652 1.863 ( 0.293 3.718 0.000) 3.729 1.867 ( 0.642 -3.117 0.000) 3.183 1.924 ( -3.030 -0.320 0.000) 3.047 1.999 ( -1.336 2.647 0.000) 2.965 2.011 ( -0.401 6.824 0.000) 6.835 2.065 ( -3.937 5.792 0.000) 7.003 2.081 ( -1.266 -1.446 0.000) 1.922 2.109 ( -0.404 -1.736 0.000) 1.782 2.137 ( -1.266 1.329 0.000) 1.836 2.160 ( 1.760 -2.548 0.000) 3.097 2.186 ( -2.033 -4.999 0.000) 5.397 2.209 ( -2.158 -1.691 0.000) 2.742 2.252 ( -5.827 3.767 0.000) 6.938 2.276 ( -2.976 -3.166 0.000) 4.345 2.308 ( -3.647 -1.499 0.000) 3.943 2.393 ( -1.640 -1.103 0.000) 1.976 2.399 ( -0.312 1.967 0.000) 1.991 2.441 ( -3.367 -4.419 0.000) 5.555 2.487 ( -2.270 -5.331 0.000) 5.794 2.535 ( 2.027 2.123 0.000) 2.935 2.572 ( 1.418 -0.564 0.000) 1.526 2.627 ( -0.806 2.821 0.000) 2.934 2.653 ( -2.912 0.629 0.000) 2.979 2.716 ( -0.671 1.962 0.000) 2.074 2.721 ( -1.029 1.616 0.000) 1.916 2.727 ( -0.403 0.794 0.000) 0.890 2.776 ( -1.619 -3.229 0.000) 3.612 2.880 ( -0.186 4.149 0.000) 4.153 2.881 ( -0.228 2.905 0.000) 2.914 2.953 ( 0.808 -0.884 0.000) 1.197 2.982 ( 0.732 0.595 0.000) 0.943 2.985 ( 0.123 -3.325 0.000) 3.327 3.029 ( 2.043 -2.723 0.000) 3.404 3.031 ( 0.045 -0.915 0.000) 0.916 3.068 ( 0.921 -2.009 0.000) 2.210 3.237 ( 1.293 2.959 0.000) 3.229 3.277 ( -0.030 1.019 0.000) 1.020 3.302 ( -2.552 1.160 0.000) 2.803 3.304 ( -0.938 1.521 0.000) 1.787 3.343 ( -0.646 2.410 0.000) 2.495 3.348 ( -1.313 3.095 0.000) 3.362 3.423 ( 0.322 -2.955 0.000) 2.972 3.424 ( 1.580 -2.893 0.000) 3.297 3.523 ( 3.802 3.396 0.000) 5.098 3.539 ( 3.121 1.481 0.000) 3.454 3.597 ( 4.070 -3.352 0.000) 5.273 3.612 ( 2.788 -2.624 0.000) 3.829 3.670 ( 0.864 0.703 0.000) 1.114 3.685 ( 1.562 -0.676 0.000) 1.702 3.728 ( -2.117 1.715 0.000) 2.725 3.758 ( -2.010 -1.125 0.000) 2.303 3.828 ( 5.294 5.912 0.000) 7.936 3.985 ( -1.580 2.935 0.000) 3.333 4.033 ( 5.099 -12.604 0.000) 13.597 4.075 ( 1.709 -5.122 0.000) 5.400 4.256 ( 2.495 2.601 0.000) 3.605 4.291 ( 2.867 -0.536 0.000) 2.917 4.372 ( -2.797 2.038 0.000) 3.461 4.400 ( -2.296 -0.202 0.000) 2.305 4.553 ( 1.755 1.632 0.000) 2.397 4.584 ( 0.021 0.982 0.000) 0.982 4.606 ( 1.798 -2.905 0.000) 3.417 4.626 ( 0.270 -2.958 0.000) 2.970 4.832 ( -1.754 4.061 0.000) 4.423 4.847 ( -1.660 2.328 0.000) 2.860 4.856 ( -0.074 0.785 0.000) 0.788 4.868 ( -0.731 0.016 0.000) 0.732 5.046 ( 1.930 1.500 0.000) 2.444 5.102 ( 1.343 -3.393 0.000) 3.649 5.133 ( -3.359 1.130 0.000) 3.544 5.154 ( -4.105 -0.509 0.000) 4.137 5.302 ( 4.548 2.657 0.000) 5.267 5.346 ( 1.720 -1.456 0.000) 2.253 5.525 ( -7.599 5.807 0.000) 9.563 5.642 ( -11.306 -4.195 0.000) 12.059 6.308 ( 3.391 4.711 0.000) 5.805 6.342 ( 0.920 1.086 0.000) 1.424 6.368 ( 2.026 -1.130 0.000) 2.320 6.425 ( -0.093 -5.407 0.000) 5.408 ======================= Grid point 10 (8/32) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( -2.684 5.282 0.000) 5.924 0.767 ( 2.684 5.282 0.000) 5.924 0.856 ( -6.548 1.102 0.000) 6.640 0.856 ( 6.548 1.102 0.000) 6.640 0.929 ( -6.918 -4.509 0.000) 8.258 0.929 ( 6.918 -4.509 0.000) 8.258 0.953 ( -3.029 -2.159 0.000) 3.720 0.953 ( 3.029 -2.159 0.000) 3.720 1.129 ( -6.810 -0.453 0.000) 6.825 1.129 ( 6.810 -0.453 0.000) 6.825 1.151 ( -1.506 -2.568 0.000) 2.977 1.151 ( 1.506 -2.568 0.000) 2.977 1.306 ( -6.388 6.525 0.000) 9.131 1.306 ( 6.388 6.525 0.000) 9.131 1.433 ( -3.761 -4.715 0.000) 6.031 1.433 ( 3.761 -4.715 0.000) 6.031 1.542 ( -0.900 0.854 0.000) 1.240 1.542 ( 0.900 0.854 0.000) 1.240 1.571 ( -1.495 -1.858 0.000) 2.385 1.571 ( 1.495 -1.858 0.000) 2.385 1.641 ( -1.421 0.593 0.000) 1.540 1.641 ( 1.421 0.593 0.000) 1.540 1.664 ( -0.656 -2.089 0.000) 2.190 1.664 ( 0.656 -2.089 0.000) 2.190 1.792 ( -6.843 3.260 0.000) 7.580 1.792 ( 6.843 3.260 0.000) 7.580 1.813 ( -3.542 4.086 0.000) 5.408 1.813 ( 3.542 4.086 0.000) 5.408 1.847 ( -0.257 0.208 0.000) 0.331 1.847 ( 0.257 0.208 0.000) 0.331 1.889 ( -0.818 -1.391 0.000) 1.614 1.889 ( 0.818 -1.391 0.000) 1.614 2.000 ( -2.140 3.117 0.000) 3.781 2.000 ( 2.140 3.117 0.000) 3.781 2.041 ( -2.879 7.926 0.000) 8.432 2.041 ( 2.879 7.926 0.000) 8.432 2.116 ( -1.638 -3.482 0.000) 3.848 2.116 ( 1.638 -3.482 0.000) 3.848 2.149 ( -1.239 1.945 0.000) 2.306 2.149 ( 1.239 1.945 0.000) 2.306 2.217 ( -1.757 -4.290 0.000) 4.635 2.217 ( 1.757 -4.290 0.000) 4.635 2.243 ( -3.016 -5.294 0.000) 6.093 2.243 ( 3.016 -5.294 0.000) 6.093 2.394 ( -0.540 -2.264 0.000) 2.327 2.394 ( 0.540 -2.264 0.000) 2.327 2.418 ( -3.346 -3.743 0.000) 5.020 2.418 ( 3.346 -3.743 0.000) 5.020 2.588 ( -2.853 1.940 0.000) 3.450 2.588 ( 2.853 1.940 0.000) 3.450 2.612 ( -1.996 0.491 0.000) 2.055 2.612 ( 1.996 0.491 0.000) 2.055 2.706 ( -0.210 2.505 0.000) 2.514 2.706 ( 0.210 2.505 0.000) 2.514 2.747 ( -1.385 -1.462 0.000) 2.014 2.747 ( 1.385 -1.462 0.000) 2.014 2.879 ( -0.007 3.725 0.000) 3.725 2.879 ( 0.007 3.725 0.000) 3.725 2.973 ( -1.097 -2.618 0.000) 2.839 2.973 ( 1.097 -2.618 0.000) 2.839 3.009 ( -1.730 0.648 0.000) 1.847 3.009 ( 1.730 0.648 0.000) 1.847 3.065 ( -1.326 -2.587 0.000) 2.907 3.065 ( 1.326 -2.587 0.000) 2.907 3.266 ( -1.531 1.912 0.000) 2.450 3.266 ( 1.531 1.912 0.000) 2.450 3.283 ( -0.741 0.431 0.000) 0.857 3.283 ( 0.741 0.431 0.000) 0.857 3.335 ( -0.041 4.498 0.000) 4.499 3.335 ( 0.041 4.498 0.000) 4.499 3.430 ( -0.263 -2.790 0.000) 2.802 3.430 ( 0.263 -2.790 0.000) 2.802 3.578 ( -0.437 1.584 0.000) 1.643 3.578 ( 0.437 1.584 0.000) 1.643 3.630 ( -0.070 -1.974 0.000) 1.975 3.630 ( 0.070 -1.974 0.000) 1.975 3.691 ( -1.160 0.694 0.000) 1.352 3.691 ( 1.160 0.694 0.000) 1.352 3.717 ( -2.107 -1.385 0.000) 2.521 3.717 ( 2.107 -1.385 0.000) 2.521 3.929 ( -4.324 5.345 0.000) 6.875 3.929 ( 4.324 5.345 0.000) 6.875 4.087 ( -0.817 -8.688 0.000) 8.726 4.087 ( 0.817 -8.688 0.000) 8.726 4.314 ( -3.189 2.547 0.000) 4.081 4.314 ( 3.189 2.547 0.000) 4.081 4.349 ( -2.942 -0.321 0.000) 2.960 4.349 ( 2.942 -0.321 0.000) 2.960 4.578 ( -0.745 1.345 0.000) 1.537 4.578 ( 0.745 1.345 0.000) 1.537 4.628 ( -0.357 -3.183 0.000) 3.203 4.628 ( 0.357 -3.183 0.000) 3.203 4.821 ( -0.660 3.611 0.000) 3.671 4.821 ( 0.660 3.611 0.000) 3.671 4.857 ( -0.295 -0.153 0.000) 0.332 4.857 ( 0.295 -0.153 0.000) 0.332 5.085 ( -2.029 0.975 0.000) 2.251 5.085 ( 2.029 0.975 0.000) 2.251 5.114 ( -0.584 -1.401 0.000) 1.518 5.114 ( 0.584 -1.401 0.000) 1.518 5.407 ( -4.636 1.359 0.000) 4.831 5.407 ( 4.636 1.359 0.000) 4.831 5.439 ( -9.234 -1.336 0.000) 9.330 5.439 ( 9.234 -1.336 0.000) 9.330 6.346 ( -0.697 2.428 0.000) 2.526 6.346 ( 0.697 2.428 0.000) 2.526 6.405 ( -1.674 -2.633 0.000) 3.120 6.405 ( 1.674 -2.633 0.000) 3.120 ======================= Grid point 21 (9/32) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.313 ( 0.000 0.000 15.608) 15.608 0.331 ( 0.000 0.000 16.015) 16.015 0.551 ( 0.000 0.000 26.344) 26.344 0.688 ( 0.000 0.000 8.306) 8.306 0.832 ( 0.000 0.000 -0.380) 0.380 0.847 ( 0.000 0.000 11.896) 11.896 0.935 ( 0.000 0.000 0.382) 0.382 0.988 ( 0.000 0.000 2.909) 2.909 0.994 ( 0.000 0.000 -3.148) 3.148 1.143 ( 0.000 0.000 0.793) 0.793 1.212 ( 0.000 0.000 -2.103) 2.103 1.219 ( 0.000 0.000 3.854) 3.854 1.241 ( 0.000 0.000 -4.546) 4.546 1.250 ( 0.000 0.000 2.685) 2.685 1.374 ( 0.000 0.000 2.130) 2.130 1.426 ( 0.000 0.000 -3.166) 3.166 1.466 ( 0.000 0.000 -6.101) 6.101 1.511 ( 0.000 0.000 -0.835) 0.835 1.544 ( 0.000 0.000 -3.588) 3.588 1.549 ( 0.000 0.000 -2.979) 2.979 1.603 ( 0.000 0.000 -6.275) 6.275 1.656 ( 0.000 0.000 0.007) 0.007 1.718 ( 0.000 0.000 0.394) 0.394 1.741 ( 0.000 0.000 -2.754) 2.754 1.750 ( 0.000 0.000 -7.622) 7.622 1.765 ( 0.000 0.000 0.407) 0.407 1.783 ( 0.000 0.000 5.445) 5.445 1.895 ( 0.000 0.000 -1.002) 1.002 1.908 ( 0.000 0.000 2.094) 2.094 1.942 ( 0.000 0.000 -1.860) 1.860 1.969 ( 0.000 0.000 -0.883) 0.883 1.998 ( 0.000 0.000 -3.769) 3.769 2.026 ( 0.000 0.000 6.631) 6.631 2.048 ( 0.000 0.000 -2.391) 2.391 2.063 ( 0.000 0.000 -0.330) 0.330 2.079 ( 0.000 0.000 5.827) 5.827 2.137 ( 0.000 0.000 -0.022) 0.022 2.141 ( 0.000 0.000 -0.559) 0.559 2.223 ( 0.000 0.000 -1.099) 1.099 2.238 ( 0.000 0.000 1.921) 1.921 2.306 ( 0.000 0.000 0.048) 0.048 2.311 ( 0.000 0.000 2.447) 2.447 2.338 ( 0.000 0.000 0.407) 0.407 2.347 ( 0.000 0.000 -1.485) 1.485 2.379 ( 0.000 0.000 1.728) 1.728 2.408 ( 0.000 0.000 0.856) 0.856 2.413 ( 0.000 0.000 -1.567) 1.567 2.468 ( 0.000 0.000 -3.148) 3.148 2.591 ( 0.000 0.000 -2.609) 2.609 2.610 ( 0.000 0.000 -2.284) 2.284 2.626 ( 0.000 0.000 -1.120) 1.120 2.656 ( 0.000 0.000 -5.972) 5.972 2.678 ( 0.000 0.000 -0.101) 0.101 2.730 ( 0.000 0.000 -1.289) 1.289 2.860 ( 0.000 0.000 3.310) 3.310 2.898 ( 0.000 0.000 0.887) 0.887 2.929 ( 0.000 0.000 -1.122) 1.122 2.938 ( 0.000 0.000 0.152) 0.152 2.979 ( 0.000 0.000 -1.515) 1.515 2.991 ( 0.000 0.000 -1.916) 1.916 3.003 ( 0.000 0.000 1.771) 1.771 3.029 ( 0.000 0.000 1.244) 1.244 3.072 ( 0.000 0.000 2.565) 2.565 3.107 ( 0.000 0.000 -0.848) 0.848 3.159 ( 0.000 0.000 7.019) 7.019 3.218 ( 0.000 0.000 -2.106) 2.106 3.251 ( 0.000 0.000 3.828) 3.828 3.288 ( 0.000 0.000 0.888) 0.888 3.315 ( 0.000 0.000 -4.234) 4.234 3.363 ( 0.000 0.000 -2.550) 2.550 3.382 ( 0.000 0.000 -1.458) 1.458 3.404 ( 0.000 0.000 -0.484) 0.484 3.430 ( 0.000 0.000 -0.360) 0.360 3.435 ( 0.000 0.000 4.608) 4.608 3.535 ( 0.000 0.000 3.447) 3.447 3.556 ( 0.000 0.000 -2.215) 2.215 3.635 ( 0.000 0.000 0.656) 0.656 3.675 ( 0.000 0.000 -1.739) 1.739 3.739 ( 0.000 0.000 -1.801) 1.801 3.747 ( 0.000 0.000 4.378) 4.378 3.901 ( 0.000 0.000 4.961) 4.961 3.935 ( 0.000 0.000 0.624) 0.624 4.018 ( 0.000 0.000 -0.549) 0.549 4.204 ( 0.000 0.000 -0.071) 0.071 4.226 ( 0.000 0.000 -0.039) 0.039 4.266 ( 0.000 0.000 -0.683) 0.683 4.406 ( 0.000 0.000 -1.468) 1.468 4.407 ( 0.000 0.000 -4.277) 4.277 4.532 ( 0.000 0.000 -0.017) 0.017 4.607 ( 0.000 0.000 2.173) 2.173 4.610 ( 0.000 0.000 5.571) 5.571 4.659 ( 0.000 0.000 4.990) 4.990 4.780 ( 0.000 0.000 -2.613) 2.613 4.862 ( 0.000 0.000 -0.520) 0.520 4.869 ( 0.000 0.000 -2.705) 2.705 4.887 ( 0.000 0.000 0.172) 0.172 5.018 ( 0.000 0.000 -0.676) 0.676 5.027 ( 0.000 0.000 -2.228) 2.228 5.211 ( 0.000 0.000 4.230) 4.230 5.252 ( 0.000 0.000 -1.971) 1.971 5.303 ( 0.000 0.000 -4.428) 4.428 5.471 ( 0.000 0.000 2.888) 2.888 5.742 ( 0.000 0.000 -1.882) 1.882 5.905 ( 0.000 0.000 -7.045) 7.045 6.048 ( 0.000 0.000 0.410) 0.410 6.110 ( 0.000 0.000 -1.464) 1.464 6.313 ( 0.000 0.000 -0.330) 0.330 6.315 ( 0.000 0.000 -0.438) 0.438 ======================= Grid point 22 (10/32) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.356 ( 7.565 0.000 10.298) 12.778 0.414 ( 8.703 0.000 11.736) 14.610 0.684 ( 2.228 0.000 3.042) 3.771 0.739 ( 13.447 0.000 18.936) 23.225 0.808 ( -1.448 0.000 0.173) 1.458 0.890 ( -1.118 0.000 2.136) 2.411 0.947 ( 6.746 0.000 10.092) 12.139 0.967 ( -0.069 0.000 1.958) 1.959 1.068 ( 4.136 0.000 -2.894) 5.048 1.140 ( -0.157 0.000 0.025) 0.159 1.205 ( -2.748 0.000 -0.510) 2.795 1.246 ( 1.970 0.000 2.489) 3.174 1.269 ( 2.429 0.000 -2.211) 3.285 1.291 ( 3.427 0.000 0.641) 3.486 1.396 ( 2.557 0.000 1.087) 2.778 1.421 ( 0.199 0.000 -1.951) 1.961 1.442 ( -3.053 0.000 -1.158) 3.265 1.476 ( -0.650 0.000 -7.424) 7.453 1.555 ( -0.579 0.000 -1.656) 1.754 1.566 ( 1.041 0.000 -4.012) 4.145 1.606 ( 1.165 0.000 -4.579) 4.725 1.666 ( -0.383 0.000 -2.661) 2.688 1.688 ( -2.112 0.000 -2.730) 3.452 1.734 ( 1.311 0.000 -2.066) 2.447 1.740 ( -1.010 0.000 2.262) 2.478 1.782 ( -2.900 0.000 4.236) 5.134 1.783 ( 1.042 0.000 -4.046) 4.178 1.853 ( 0.282 0.000 1.867) 1.888 1.858 ( -3.410 0.000 -0.661) 3.473 1.939 ( -1.969 0.000 -0.952) 2.187 1.967 ( -1.178 0.000 2.727) 2.971 1.969 ( -3.538 0.000 -1.172) 3.728 2.008 ( -2.998 0.000 -0.776) 3.097 2.025 ( -2.482 0.000 -0.895) 2.639 2.032 ( -3.150 0.000 2.819) 4.227 2.063 ( 1.642 0.000 0.983) 1.914 2.150 ( 0.065 0.000 2.135) 2.136 2.174 ( 2.606 0.000 3.939) 4.723 2.226 ( -1.295 0.000 1.719) 2.153 2.247 ( 0.171 0.000 -2.676) 2.681 2.304 ( -2.504 0.000 -1.297) 2.821 2.310 ( -0.928 0.000 1.002) 1.366 2.316 ( 1.044 0.000 0.759) 1.291 2.336 ( 0.510 0.000 -0.609) 0.794 2.386 ( 1.290 0.000 1.322) 1.847 2.421 ( -3.179 0.000 -1.475) 3.505 2.435 ( 2.250 0.000 -0.455) 2.295 2.454 ( 1.285 0.000 -0.623) 1.428 2.581 ( -1.107 0.000 -2.668) 2.889 2.583 ( -2.734 0.000 -1.250) 3.006 2.596 ( -1.563 0.000 -2.776) 3.186 2.664 ( -1.454 0.000 0.298) 1.484 2.670 ( 0.806 0.000 -3.252) 3.350 2.737 ( -0.596 0.000 -0.307) 0.671 2.790 ( -3.556 0.000 0.939) 3.678 2.855 ( -6.484 0.000 -0.651) 6.517 2.870 ( -5.169 0.000 0.472) 5.190 2.907 ( 0.873 0.000 0.979) 1.311 2.953 ( 1.475 0.000 0.133) 1.481 2.988 ( -1.680 0.000 1.200) 2.064 3.004 ( -0.054 0.000 1.469) 1.470 3.047 ( -0.606 0.000 2.517) 2.589 3.049 ( 1.661 0.000 0.119) 1.665 3.153 ( 0.489 0.000 6.262) 6.281 3.199 ( -1.503 0.000 1.297) 1.985 3.205 ( -0.598 0.000 -1.324) 1.452 3.290 ( 7.720 0.000 -1.408) 7.847 3.305 ( -2.272 0.000 -2.394) 3.300 3.345 ( 1.509 0.000 -0.411) 1.564 3.347 ( -1.468 0.000 -1.729) 2.268 3.378 ( -0.932 0.000 0.449) 1.035 3.392 ( 0.124 0.000 -2.550) 2.553 3.428 ( 4.068 0.000 -0.934) 4.173 3.429 ( -0.286 0.000 -0.728) 0.782 3.552 ( 1.856 0.000 2.180) 2.863 3.589 ( 4.162 0.000 1.458) 4.410 3.667 ( 1.468 0.000 0.612) 1.591 3.675 ( -0.071 0.000 -2.021) 2.022 3.696 ( -0.351 0.000 2.928) 2.949 3.800 ( 1.619 0.000 2.912) 3.331 3.878 ( -2.206 0.000 4.541) 5.049 3.957 ( 1.465 0.000 -0.716) 1.631 4.039 ( 2.815 0.000 -0.974) 2.979 4.201 ( -0.126 0.000 -0.060) 0.139 4.243 ( 1.256 0.000 -0.398) 1.317 4.262 ( -0.113 0.000 -0.175) 0.208 4.395 ( -0.987 0.000 -1.209) 1.561 4.415 ( -0.119 0.000 -2.628) 2.631 4.525 ( -0.376 0.000 1.654) 1.696 4.592 ( -0.864 0.000 3.962) 4.056 4.627 ( 1.989 0.000 1.928) 2.770 4.661 ( 0.082 0.000 2.602) 2.603 4.794 ( 1.284 0.000 -2.275) 2.612 4.806 ( -4.138 0.000 1.422) 4.375 4.843 ( -1.784 0.000 -0.429) 1.835 4.883 ( -0.506 0.000 0.093) 0.515 5.006 ( 0.154 0.000 -0.682) 0.699 5.073 ( 2.935 0.000 -2.764) 4.032 5.209 ( -3.831 0.000 -2.093) 4.366 5.213 ( 0.537 0.000 4.117) 4.152 5.258 ( -4.360 0.000 1.795) 4.714 5.354 ( -2.993 0.000 2.938) 4.194 5.584 ( -6.786 0.000 1.569) 6.966 5.829 ( -7.458 0.000 -6.162) 9.674 6.120 ( 5.950 0.000 -0.932) 6.023 6.302 ( 2.641 0.000 -2.673) 3.758 6.333 ( 1.822 0.000 -0.445) 1.875 6.379 ( 6.631 0.000 -7.502) 10.012 ======================= Grid point 23 (11/32) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 13.658 0.000 1.178) 13.708 0.596 ( 9.240 0.000 7.488) 11.893 0.771 ( 5.230 0.000 -2.389) 5.750 0.790 ( -0.848 0.000 1.469) 1.696 0.868 ( 1.429 0.000 -1.387) 1.991 0.983 ( 1.292 0.000 0.850) 1.547 1.001 ( 9.812 0.000 9.220) 13.464 1.083 ( 0.328 0.000 4.001) 4.015 1.090 ( -2.083 0.000 -2.229) 3.051 1.120 ( 1.079 0.000 4.155) 4.293 1.157 ( 2.124 0.000 0.118) 2.127 1.252 ( -1.861 0.000 3.259) 3.752 1.308 ( 0.017 0.000 2.378) 2.378 1.318 ( -1.717 0.000 -0.036) 1.717 1.404 ( 0.732 0.000 -5.798) 5.844 1.436 ( 2.171 0.000 -1.210) 2.485 1.483 ( 1.957 0.000 -3.766) 4.244 1.488 ( 3.340 0.000 1.491) 3.657 1.553 ( -1.070 0.000 -4.653) 4.774 1.581 ( 3.465 0.000 -4.392) 5.594 1.605 ( -2.773 0.000 -3.822) 4.722 1.632 ( 0.069 0.000 1.388) 1.390 1.679 ( 0.677 0.000 -1.939) 2.053 1.719 ( -1.820 0.000 1.405) 2.299 1.753 ( -0.513 0.000 -1.689) 1.765 1.755 ( 1.532 0.000 3.599) 3.911 1.755 ( -2.027 0.000 0.880) 2.210 1.817 ( -1.495 0.000 -1.968) 2.472 1.875 ( 0.487 0.000 1.395) 1.478 1.886 ( -4.872 0.000 -1.126) 5.001 1.911 ( -4.363 0.000 2.064) 4.827 1.923 ( 0.603 0.000 -0.015) 0.603 1.951 ( -1.187 0.000 0.724) 1.390 1.968 ( -3.451 0.000 3.168) 4.684 1.995 ( -1.268 0.000 0.374) 1.322 2.062 ( 0.426 0.000 -0.193) 0.468 2.103 ( -5.928 0.000 1.952) 6.241 2.165 ( -2.669 0.000 -1.176) 2.916 2.193 ( -3.437 0.000 0.648) 3.498 2.240 ( -3.488 0.000 1.250) 3.706 2.269 ( 4.143 0.000 6.344) 7.577 2.301 ( -0.636 0.000 0.887) 1.092 2.335 ( 0.638 0.000 1.489) 1.620 2.359 ( -2.432 0.000 -0.563) 2.497 2.377 ( 3.406 0.000 -1.489) 3.717 2.433 ( 3.105 0.000 0.209) 3.112 2.449 ( 0.280 0.000 0.047) 0.284 2.500 ( 3.007 0.000 -0.284) 3.021 2.533 ( -2.474 0.000 -0.907) 2.635 2.549 ( -1.974 0.000 -2.486) 3.174 2.581 ( -0.470 0.000 -4.848) 4.871 2.620 ( -3.053 0.000 0.755) 3.145 2.655 ( -1.101 0.000 -0.311) 1.145 2.726 ( 0.511 0.000 0.641) 0.820 2.737 ( -4.501 0.000 1.917) 4.893 2.770 ( -1.132 0.000 -2.879) 3.093 2.820 ( 0.054 0.000 -0.439) 0.443 2.922 ( -4.218 0.000 2.716) 5.016 2.930 ( 1.454 0.000 1.215) 1.895 2.989 ( 0.604 0.000 0.290) 0.670 2.998 ( 0.869 0.000 0.700) 1.115 3.050 ( 0.835 0.000 -2.448) 2.587 3.071 ( 0.022 0.000 -1.601) 1.601 3.133 ( -1.925 0.000 0.597) 2.016 3.210 ( 1.005 0.000 0.111) 1.011 3.214 ( 2.318 0.000 0.318) 2.339 3.255 ( -1.972 0.000 -0.377) 2.007 3.304 ( -2.337 0.000 0.783) 2.465 3.305 ( -1.697 0.000 0.096) 1.700 3.337 ( -2.602 0.000 0.486) 2.647 3.410 ( 0.726 0.000 -2.416) 2.523 3.421 ( -0.364 0.000 -1.543) 1.585 3.459 ( 6.271 0.000 -2.084) 6.609 3.524 ( 3.632 0.000 -3.681) 5.171 3.600 ( 2.725 0.000 -0.297) 2.741 3.669 ( -0.676 0.000 -2.263) 2.362 3.671 ( 0.615 0.000 0.807) 1.015 3.691 ( 2.863 0.000 2.608) 3.872 3.724 ( 3.449 0.000 2.107) 4.042 3.819 ( -1.499 0.000 3.754) 4.042 3.833 ( 0.526 0.000 5.212) 5.238 3.955 ( -1.721 0.000 0.678) 1.850 4.137 ( 6.542 0.000 -1.471) 6.705 4.204 ( 0.452 0.000 -0.033) 0.454 4.239 ( -0.996 0.000 -0.404) 1.074 4.291 ( 2.325 0.000 0.047) 2.325 4.370 ( -1.563 0.000 -0.690) 1.708 4.373 ( -4.155 0.000 -0.046) 4.155 4.539 ( 1.675 0.000 0.539) 1.759 4.587 ( -0.094 0.000 1.298) 1.301 4.665 ( 0.554 0.000 0.075) 0.559 4.678 ( 3.117 0.000 1.305) 3.379 4.742 ( -2.780 0.000 1.144) 3.006 4.799 ( -2.667 0.000 -0.069) 2.668 4.821 ( 1.403 0.000 -1.497) 2.051 4.867 ( -1.013 0.000 -0.157) 1.025 5.026 ( 1.808 0.000 -0.616) 1.910 5.102 ( -0.581 0.000 -1.705) 1.801 5.142 ( -2.159 0.000 -0.952) 2.360 5.188 ( -3.052 0.000 2.611) 4.016 5.270 ( 6.113 0.000 1.315) 6.253 5.345 ( 1.144 0.000 -1.078) 1.572 5.472 ( -4.958 0.000 1.089) 5.076 5.643 ( -10.899 0.000 -4.173) 11.670 6.231 ( 5.019 0.000 -1.664) 5.287 6.326 ( 0.306 0.000 -0.547) 0.627 6.375 ( 2.229 0.000 -0.695) 2.335 6.433 ( -0.028 0.000 -4.896) 4.896 ======================= Grid point 24 (12/32) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -5.024 0.000 4.034) 6.443 0.741 ( 5.024 0.000 4.034) 6.443 0.798 ( -5.118 0.000 -1.601) 5.362 0.798 ( 5.118 0.000 -1.601) 5.362 0.933 ( -6.313 0.000 -2.821) 6.915 0.933 ( 6.313 0.000 -2.821) 6.915 1.021 ( -3.245 0.000 -0.760) 3.333 1.021 ( 3.245 0.000 -0.760) 3.333 1.173 ( -5.527 0.000 3.359) 6.468 1.173 ( 5.527 0.000 3.359) 6.468 1.239 ( -5.300 0.000 1.362) 5.472 1.239 ( 5.300 0.000 1.362) 5.472 1.241 ( -5.472 0.000 4.269) 6.941 1.241 ( 5.472 0.000 4.269) 6.941 1.477 ( -1.854 0.000 -1.126) 2.169 1.477 ( 1.854 0.000 -1.126) 2.169 1.479 ( -5.059 0.000 -5.768) 7.672 1.479 ( 5.059 0.000 -5.768) 7.672 1.541 ( -3.123 0.000 -1.898) 3.654 1.541 ( 3.123 0.000 -1.898) 3.654 1.677 ( -2.959 0.000 1.884) 3.508 1.677 ( 2.959 0.000 1.884) 3.508 1.702 ( -3.831 0.000 -0.921) 3.940 1.702 ( 3.831 0.000 -0.921) 3.940 1.757 ( -6.313 0.000 -0.889) 6.376 1.757 ( 6.313 0.000 -0.889) 6.376 1.772 ( -4.207 0.000 0.759) 4.275 1.772 ( 4.207 0.000 0.759) 4.275 1.811 ( -4.536 0.000 1.497) 4.776 1.811 ( 4.536 0.000 1.497) 4.776 1.903 ( -2.633 0.000 2.411) 3.570 1.903 ( 2.633 0.000 2.411) 3.570 1.942 ( -0.958 0.000 1.622) 1.883 1.942 ( 0.958 0.000 1.622) 1.883 1.994 ( -2.600 0.000 0.288) 2.616 1.994 ( 2.600 0.000 0.288) 2.616 2.106 ( -3.221 0.000 -1.190) 3.434 2.106 ( 3.221 0.000 -1.190) 3.434 2.180 ( -1.974 0.000 1.837) 2.697 2.180 ( 1.974 0.000 1.837) 2.697 2.312 ( -1.955 0.000 1.548) 2.494 2.312 ( 1.955 0.000 1.548) 2.494 2.327 ( -1.682 0.000 3.887) 4.235 2.327 ( 1.682 0.000 3.887) 4.235 2.446 ( -2.770 0.000 -1.435) 3.120 2.446 ( 2.770 0.000 -1.435) 3.120 2.482 ( -2.600 0.000 -1.457) 2.980 2.482 ( 2.600 0.000 -1.457) 2.980 2.552 ( -2.237 0.000 -2.021) 3.015 2.552 ( 2.237 0.000 -2.021) 3.015 2.554 ( -3.219 0.000 -0.243) 3.228 2.554 ( 3.219 0.000 -0.243) 3.228 2.669 ( -2.223 0.000 0.133) 2.227 2.669 ( 2.223 0.000 0.133) 2.227 2.747 ( -1.432 0.000 -1.065) 1.785 2.747 ( 1.432 0.000 -1.065) 1.785 2.850 ( -2.804 0.000 0.944) 2.959 2.850 ( 2.804 0.000 0.944) 2.959 2.963 ( -1.831 0.000 1.167) 2.171 2.963 ( 1.831 0.000 1.167) 2.171 3.045 ( -2.387 0.000 -0.907) 2.553 3.045 ( 2.387 0.000 -0.907) 2.553 3.086 ( -2.615 0.000 -2.726) 3.778 3.086 ( 2.615 0.000 -2.726) 3.778 3.232 ( -1.058 0.000 0.446) 1.148 3.232 ( 1.058 0.000 0.446) 1.148 3.264 ( -2.503 0.000 0.208) 2.512 3.264 ( 2.503 0.000 0.208) 2.512 3.291 ( -1.527 0.000 0.844) 1.745 3.291 ( 1.527 0.000 0.844) 1.745 3.417 ( -0.173 0.000 -1.926) 1.934 3.417 ( 0.173 0.000 -1.926) 1.934 3.543 ( -1.979 0.000 -3.174) 3.740 3.543 ( 1.979 0.000 -3.174) 3.740 3.646 ( -1.796 0.000 -1.827) 2.562 3.646 ( 1.796 0.000 -1.827) 2.562 3.689 ( -1.738 0.000 1.690) 2.424 3.689 ( 1.738 0.000 1.690) 2.424 3.784 ( -1.561 0.000 3.676) 3.993 3.784 ( 1.561 0.000 3.676) 3.993 3.895 ( -4.185 0.000 2.581) 4.917 3.895 ( 4.185 0.000 2.581) 4.917 4.219 ( -1.013 0.000 -0.084) 1.016 4.219 ( 1.013 0.000 -0.084) 1.016 4.267 ( -6.450 0.000 -0.677) 6.485 4.267 ( 6.450 0.000 -0.677) 6.485 4.335 ( -2.095 0.000 -0.285) 2.114 4.335 ( 2.095 0.000 -0.285) 2.114 4.572 ( -1.454 0.000 0.619) 1.580 4.572 ( 1.454 0.000 0.619) 1.580 4.692 ( -2.225 0.000 -0.445) 2.269 4.692 ( 2.225 0.000 -0.445) 2.269 4.741 ( -3.218 0.000 0.557) 3.266 4.741 ( 3.218 0.000 0.557) 3.266 4.846 ( -1.175 0.000 -0.701) 1.368 4.846 ( 1.175 0.000 -0.701) 1.368 5.068 ( -2.328 0.000 -0.681) 2.425 5.068 ( 2.328 0.000 -0.681) 2.425 5.139 ( -1.618 0.000 0.954) 1.878 5.139 ( 1.618 0.000 0.954) 1.878 5.390 ( -3.431 0.000 -0.262) 3.441 5.390 ( 3.431 0.000 -0.262) 3.441 5.434 ( -10.172 0.000 -1.845) 10.338 5.434 ( 10.172 0.000 -1.845) 10.338 6.306 ( -2.497 0.000 -1.027) 2.700 6.306 ( 2.497 0.000 -1.027) 2.700 6.413 ( -1.617 0.000 -2.222) 2.748 6.413 ( 1.617 0.000 -2.222) 2.748 ======================= Grid point 28 (13/32) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 0.000 6.937 11.273) 13.236 0.459 ( 0.000 8.377 10.485) 13.420 0.614 ( 0.000 -4.875 9.305) 10.505 0.709 ( 0.000 -8.959 9.730) 13.226 0.819 ( 0.000 18.189 12.207) 21.905 0.843 ( 0.000 -0.618 2.337) 2.418 0.865 ( 0.000 -1.087 3.366) 3.537 1.014 ( 0.000 1.819 3.187) 3.670 1.101 ( 0.000 3.363 -0.597) 3.416 1.146 ( 0.000 1.168 0.371) 1.226 1.189 ( 0.000 -3.917 -1.957) 4.378 1.241 ( 0.000 -3.871 0.636) 3.923 1.252 ( 0.000 3.522 2.938) 4.587 1.282 ( 0.000 3.044 -0.718) 3.128 1.392 ( 0.000 -1.923 -2.875) 3.458 1.411 ( 0.000 2.625 -0.012) 2.625 1.412 ( 0.000 -8.104 5.067) 9.558 1.481 ( 0.000 -2.182 -7.467) 7.779 1.524 ( 0.000 -0.565 -3.714) 3.757 1.535 ( 0.000 0.859 -2.180) 2.343 1.599 ( 0.000 -0.460 -4.461) 4.485 1.644 ( 0.000 -2.559 -2.213) 3.383 1.669 ( 0.000 -2.461 2.035) 3.193 1.693 ( 0.000 -2.115 -0.653) 2.214 1.730 ( 0.000 1.143 -2.206) 2.485 1.759 ( 0.000 -0.340 -4.551) 4.564 1.806 ( 0.000 2.369 -0.826) 2.509 1.860 ( 0.000 -2.926 0.797) 3.032 1.870 ( 0.000 -3.011 0.356) 3.032 1.884 ( 0.000 -3.628 -1.178) 3.814 1.972 ( 0.000 3.221 1.888) 3.734 2.013 ( 0.000 1.497 0.179) 1.508 2.017 ( 0.000 0.635 0.012) 0.635 2.046 ( 0.000 -1.613 -0.694) 1.756 2.121 ( 0.000 1.915 2.234) 2.942 2.141 ( 0.000 -0.862 -1.371) 1.620 2.143 ( 0.000 4.677 -1.134) 4.812 2.189 ( 0.000 1.807 -3.799) 4.207 2.216 ( 0.000 -3.598 -3.467) 4.996 2.257 ( 0.000 -0.240 2.114) 2.128 2.284 ( 0.000 1.785 3.623) 4.039 2.286 ( 0.000 -1.905 1.205) 2.254 2.339 ( 0.000 5.365 0.825) 5.428 2.413 ( 0.000 2.678 2.471) 3.643 2.420 ( 0.000 2.158 2.236) 3.107 2.435 ( 0.000 1.711 -1.843) 2.515 2.446 ( 0.000 0.867 -2.623) 2.763 2.475 ( 0.000 -5.688 -1.490) 5.880 2.480 ( 0.000 0.934 -1.595) 1.848 2.562 ( 0.000 -5.654 2.105) 6.033 2.654 ( 0.000 1.974 -1.585) 2.532 2.672 ( 0.000 0.588 -3.736) 3.782 2.744 ( 0.000 3.385 -2.814) 4.402 2.751 ( 0.000 1.704 -1.716) 2.419 2.818 ( 0.000 -2.635 0.491) 2.680 2.818 ( 0.000 -4.264 -0.004) 4.264 2.958 ( 0.000 1.065 -1.527) 1.861 2.970 ( 0.000 0.312 -0.357) 0.475 2.979 ( 0.000 0.302 -0.527) 0.607 2.988 ( 0.000 0.902 -0.344) 0.966 2.993 ( 0.000 -1.343 1.332) 1.891 3.002 ( 0.000 -0.442 0.458) 0.636 3.081 ( 0.000 1.158 3.411) 3.603 3.106 ( 0.000 -0.450 0.001) 0.450 3.144 ( 0.000 -0.488 4.976) 5.000 3.176 ( 0.000 -4.128 6.445) 7.654 3.247 ( 0.000 2.851 1.718) 3.329 3.309 ( 0.000 3.566 -0.243) 3.575 3.322 ( 0.000 -3.157 0.282) 3.169 3.351 ( 0.000 -0.887 -2.014) 2.201 3.412 ( 0.000 2.991 1.290) 3.257 3.425 ( 0.000 2.913 -0.700) 2.996 3.447 ( 0.000 1.187 -0.765) 1.412 3.473 ( 0.000 -0.106 -0.131) 0.168 3.516 ( 0.000 -0.774 2.580) 2.693 3.530 ( 0.000 -1.763 -0.874) 1.968 3.671 ( 0.000 2.177 3.638) 4.240 3.695 ( 0.000 1.667 -1.299) 2.113 3.722 ( 0.000 -2.369 5.396) 5.893 3.746 ( 0.000 -0.606 -1.813) 1.912 3.847 ( 0.000 -3.462 3.126) 4.665 3.855 ( 0.000 -7.824 8.553) 11.592 4.002 ( 0.000 -1.033 -1.185) 1.572 4.005 ( 0.000 -3.633 0.898) 3.742 4.217 ( 0.000 0.852 0.116) 0.860 4.228 ( 0.000 -0.148 0.250) 0.290 4.418 ( 0.000 0.664 -2.687) 2.768 4.419 ( 0.000 0.587 -4.469) 4.507 4.527 ( 0.000 -0.810 2.903) 3.014 4.529 ( 0.000 -0.342 0.705) 0.784 4.638 ( 0.000 -0.585 1.939) 2.025 4.641 ( 0.000 -0.997 3.895) 4.021 4.798 ( 0.000 1.348 -2.617) 2.944 4.825 ( 0.000 -1.092 -3.445) 3.614 4.882 ( 0.000 1.605 -0.990) 1.886 4.900 ( 0.000 0.420 -0.094) 0.431 5.028 ( 0.000 1.557 1.062) 1.885 5.103 ( 0.000 -5.223 5.011) 7.237 5.208 ( 0.000 5.774 -2.489) 6.288 5.282 ( 0.000 -2.015 -3.510) 4.047 5.301 ( 0.000 4.200 -1.357) 4.414 5.409 ( 0.000 -4.930 1.417) 5.130 5.943 ( 0.000 2.495 -6.463) 6.928 5.952 ( 0.000 4.175 -9.734) 10.592 6.075 ( 0.000 2.963 -1.944) 3.544 6.109 ( 0.000 -0.266 -2.127) 2.143 6.311 ( 0.000 -0.161 -0.353) 0.388 6.311 ( 0.000 -0.115 -0.368) 0.386 ======================= Grid point 29 (14/32) ======================= q-point: ( 0.17 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 5.955 7.092 6.474) 11.299 0.549 ( 6.606 3.973 6.094) 9.826 0.636 ( 3.984 -0.649 5.762) 7.036 0.756 ( 3.615 -5.358 6.387) 9.087 0.852 ( 1.910 5.198 5.391) 7.729 0.893 ( 4.462 -0.548 4.282) 6.208 0.932 ( 5.710 4.763 8.020) 10.937 1.026 ( 0.917 0.952 3.136) 3.403 1.087 ( 0.243 6.505 -0.703) 6.547 1.115 ( -1.359 -1.912 2.705) 3.581 1.159 ( -3.341 -3.599 -2.558) 5.537 1.249 ( 0.248 0.155 4.122) 4.132 1.264 ( 0.653 -2.328 0.412) 2.452 1.301 ( -0.627 -4.557 -0.305) 4.610 1.381 ( 1.771 1.449 -0.993) 2.495 1.421 ( 1.346 -0.356 -1.892) 2.349 1.447 ( 2.241 2.109 1.489) 3.419 1.496 ( 1.593 -0.419 -5.881) 6.107 1.528 ( 0.092 0.055 -5.002) 5.003 1.564 ( 1.028 -1.453 -1.794) 2.527 1.622 ( 3.259 0.645 -3.171) 4.592 1.662 ( 0.662 -0.341 -1.982) 2.117 1.671 ( 0.722 -3.774 1.581) 4.155 1.704 ( 1.281 -2.367 -1.903) 3.296 1.731 ( 0.239 2.890 -1.868) 3.450 1.769 ( -1.666 0.796 -0.860) 2.037 1.784 ( 0.020 -1.267 -1.537) 1.992 1.805 ( -2.166 -1.779 0.587) 2.863 1.860 ( -0.337 -1.378 1.130) 1.814 1.910 ( -0.565 -1.322 -1.674) 2.207 1.913 ( -4.527 -0.081 1.108) 4.661 1.959 ( -4.587 -1.702 0.311) 4.902 2.012 ( -0.374 2.933 0.316) 2.973 2.059 ( 1.360 -0.312 -0.497) 1.482 2.065 ( -2.617 1.463 0.197) 3.005 2.112 ( -2.813 3.560 0.041) 4.537 2.157 ( -0.467 -4.621 0.189) 4.648 2.179 ( -2.125 0.286 0.355) 2.174 2.219 ( -0.566 -0.138 -2.170) 2.247 2.228 ( -2.365 -2.289 2.267) 3.996 2.255 ( -1.224 1.820 1.377) 2.590 2.305 ( -0.102 1.414 1.600) 2.138 2.334 ( 0.209 3.519 0.394) 3.547 2.392 ( -1.661 1.879 1.614) 2.983 2.419 ( -2.298 0.493 0.513) 2.406 2.444 ( 0.592 1.177 -0.709) 1.496 2.454 ( 0.490 -0.898 -1.995) 2.242 2.484 ( 0.694 -2.386 -2.633) 3.620 2.490 ( 0.515 0.805 0.232) 0.984 2.554 ( -0.699 -3.110 0.836) 3.295 2.631 ( -1.423 2.806 -2.115) 3.791 2.676 ( -0.021 -0.189 -2.493) 2.500 2.724 ( -1.036 1.684 -0.519) 2.044 2.749 ( -4.037 0.928 0.970) 4.254 2.768 ( 0.143 0.048 -2.566) 2.570 2.823 ( -3.548 -2.803 1.137) 4.663 2.870 ( -3.864 0.910 -1.842) 4.376 2.904 ( -1.262 -1.517 -0.686) 2.089 2.973 ( 0.089 1.009 0.245) 1.043 2.982 ( -0.672 0.213 -0.169) 0.725 3.003 ( 0.753 -0.791 1.916) 2.205 3.006 ( 0.675 -0.503 1.830) 2.014 3.068 ( -1.593 0.653 4.857) 5.153 3.103 ( -2.407 -2.685 5.624) 6.681 3.212 ( 1.476 2.308 -0.534) 2.791 3.248 ( 5.353 -0.387 -2.118) 5.770 3.264 ( -0.247 1.836 -1.278) 2.250 3.293 ( 4.212 -1.381 -0.869) 4.517 3.342 ( -0.228 -0.456 -1.687) 1.763 3.348 ( 0.244 -1.500 0.092) 1.522 3.399 ( -1.404 3.511 1.544) 4.085 3.443 ( -0.850 1.052 -0.217) 1.370 3.455 ( 1.900 1.590 -1.137) 2.726 3.481 ( -0.490 3.106 -1.831) 3.639 3.501 ( 2.156 -1.925 1.021) 3.065 3.562 ( 2.956 -2.603 0.638) 3.990 3.668 ( 0.688 0.982 1.017) 1.572 3.693 ( 0.322 -0.716 2.952) 3.055 3.738 ( 3.063 5.060 1.611) 6.130 3.799 ( 1.151 0.027 2.214) 2.495 3.831 ( -1.503 -2.704 3.072) 4.360 3.922 ( 5.615 -7.659 2.969) 9.950 4.002 ( 0.387 -1.683 -0.117) 1.731 4.042 ( 2.877 -6.353 1.160) 7.070 4.225 ( 0.986 1.453 0.238) 1.772 4.246 ( 1.758 -0.402 0.240) 1.819 4.401 ( -1.530 0.995 -2.354) 2.979 4.411 ( -0.845 0.068 -2.922) 3.043 4.525 ( 0.505 0.600 1.329) 1.543 4.547 ( 1.214 -1.246 0.665) 1.863 4.639 ( -0.253 -0.766 3.288) 3.385 4.643 ( 0.365 -1.076 1.888) 2.204 4.808 ( 0.894 1.032 -2.512) 2.860 4.824 ( -0.411 0.018 -2.977) 3.005 4.868 ( -1.251 1.906 -0.900) 2.451 4.896 ( -0.683 -0.032 -0.260) 0.732 5.032 ( 0.535 2.038 1.038) 2.349 5.110 ( 0.653 -4.970 3.842) 6.315 5.181 ( -2.725 4.541 -2.542) 5.874 5.225 ( -4.688 -0.069 -2.717) 5.419 5.291 ( -0.797 2.675 -0.206) 2.799 5.363 ( -2.636 -2.337 2.416) 4.272 5.705 ( -12.000 8.144 -1.480) 14.578 5.814 ( -9.790 -2.203 -4.284) 10.911 6.175 ( 6.154 4.784 -2.867) 8.305 6.280 ( 5.452 -3.405 -5.431) 8.416 6.330 ( 1.724 -0.167 -0.215) 1.745 6.340 ( 3.109 -1.592 -1.485) 3.796 ======================= Grid point 30 (15/32) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 11.592 3.748 0.004) 12.183 0.690 ( 7.197 2.167 1.574) 7.679 0.759 ( 7.534 2.639 2.085) 8.251 0.819 ( 1.893 0.582 2.569) 3.244 0.876 ( 0.993 1.919 0.050) 2.161 0.939 ( 0.670 -1.309 2.406) 2.820 1.018 ( -2.528 -3.792 2.358) 5.132 1.036 ( -3.312 -2.200 -0.971) 4.093 1.072 ( 5.848 -0.362 6.738) 8.929 1.137 ( 2.570 -2.651 1.664) 4.050 1.181 ( 3.773 5.920 2.876) 7.586 1.220 ( -1.130 0.096 2.968) 3.177 1.239 ( -2.109 -2.414 2.873) 4.305 1.327 ( 2.606 -4.753 -2.838) 6.119 1.381 ( -2.307 2.293 -1.792) 3.713 1.439 ( -0.456 -2.310 -2.643) 3.539 1.507 ( 3.253 2.103 0.864) 3.969 1.528 ( 1.596 0.965 -3.855) 4.282 1.554 ( 2.583 3.156 -2.231) 4.649 1.590 ( 1.120 0.154 -2.399) 2.652 1.631 ( -2.143 -0.101 0.104) 2.148 1.652 ( -1.276 1.110 -2.115) 2.708 1.670 ( -0.532 -1.444 0.850) 1.758 1.710 ( -0.192 -0.175 1.670) 1.690 1.736 ( -1.177 0.227 0.194) 1.214 1.773 ( 2.111 1.172 -2.012) 3.143 1.797 ( 1.036 -0.049 -1.776) 2.057 1.816 ( 0.419 -3.551 0.292) 3.588 1.820 ( -1.142 0.328 0.284) 1.222 1.861 ( 0.826 2.806 0.642) 2.995 1.887 ( -0.464 -1.848 0.314) 1.931 1.902 ( -2.183 -0.928 -1.088) 2.610 1.990 ( -1.856 2.580 -0.434) 3.208 2.023 ( -1.319 4.323 0.506) 4.548 2.040 ( -3.232 3.380 -0.685) 4.726 2.083 ( -0.077 -4.710 -0.739) 4.768 2.107 ( -2.483 -1.743 -0.061) 3.035 2.162 ( -1.379 -4.277 -1.072) 4.620 2.191 ( -2.915 2.081 3.073) 4.719 2.197 ( -0.983 0.426 0.798) 1.336 2.239 ( 0.363 -0.102 4.118) 4.135 2.265 ( -1.896 1.106 2.034) 2.993 2.323 ( -3.511 -0.334 2.450) 4.294 2.336 ( -1.381 -1.644 2.361) 3.191 2.394 ( -0.335 0.869 0.058) 0.933 2.424 ( -1.920 -0.641 2.317) 3.077 2.447 ( -2.432 -2.170 0.295) 3.273 2.465 ( -1.231 -4.384 -2.045) 4.992 2.515 ( 1.925 1.699 -1.566) 3.008 2.547 ( 0.486 -0.859 -1.983) 2.215 2.605 ( -1.646 2.890 -2.065) 3.915 2.644 ( -3.482 -0.209 -1.223) 3.697 2.695 ( -0.190 2.428 -0.072) 2.436 2.723 ( 0.953 -0.299 0.466) 1.102 2.751 ( -2.353 0.956 1.121) 2.776 2.767 ( -0.730 -0.453 -1.269) 1.533 2.847 ( 0.887 2.790 -1.710) 3.390 2.911 ( -0.004 -1.110 0.425) 1.189 2.961 ( -0.917 0.075 1.371) 1.651 2.977 ( 0.379 0.564 -0.242) 0.722 3.002 ( -0.640 -0.853 0.760) 1.309 3.022 ( 1.128 -0.300 0.093) 1.171 3.050 ( -2.551 -2.552 0.632) 3.663 3.062 ( 0.426 -1.854 -0.019) 1.903 3.232 ( 1.534 2.988 -0.128) 3.361 3.265 ( 0.559 1.476 -0.396) 1.627 3.301 ( 0.959 2.002 -0.459) 2.267 3.321 ( -1.486 1.693 -0.209) 2.263 3.335 ( -1.694 -0.352 0.383) 1.772 3.353 ( -1.052 2.153 0.670) 2.488 3.390 ( 1.114 -1.988 -2.379) 3.295 3.411 ( -0.615 -1.445 -1.180) 1.965 3.493 ( 3.411 2.903 -1.988) 4.901 3.527 ( 2.263 2.020 -2.619) 4.008 3.563 ( 3.584 -2.596 -1.336) 4.623 3.607 ( 1.122 -3.675 -1.807) 4.246 3.689 ( 1.098 1.622 1.791) 2.654 3.713 ( 1.038 0.160 2.377) 2.599 3.766 ( -0.564 0.954 3.083) 3.276 3.793 ( -1.817 -2.175 3.456) 4.469 3.853 ( 4.610 5.248 2.434) 7.397 3.980 ( -0.510 2.488 -0.068) 2.540 4.039 ( 3.598 -8.067 0.082) 8.834 4.089 ( 1.440 -8.711 1.048) 8.891 4.259 ( 2.421 2.539 0.289) 3.520 4.292 ( 2.834 -0.457 0.213) 2.879 4.364 ( -2.299 1.678 -1.011) 3.021 4.388 ( -1.612 -0.227 -1.267) 2.063 4.547 ( 1.674 0.991 0.081) 1.947 4.574 ( 1.457 -1.025 -0.078) 1.783 4.626 ( -0.955 -0.936 1.374) 1.917 4.647 ( -0.300 -2.414 1.394) 2.804 4.806 ( -0.901 2.561 -2.048) 3.401 4.825 ( 0.608 0.335 -1.774) 1.905 4.839 ( -1.438 2.051 -0.998) 2.697 4.872 ( -1.497 -0.431 -0.483) 1.631 5.053 ( 1.594 2.429 0.673) 2.982 5.117 ( -0.345 -2.197 0.811) 2.367 5.128 ( -2.250 0.733 -0.569) 2.434 5.150 ( -2.150 -1.003 0.457) 2.417 5.308 ( 3.382 2.346 0.270) 4.124 5.347 ( 1.011 -0.855 0.108) 1.329 5.524 ( -7.502 4.641 -0.202) 8.824 5.614 ( -10.435 -2.965 -2.583) 11.151 6.275 ( 4.063 3.704 -2.508) 6.043 6.332 ( 1.287 0.072 -1.384) 1.891 6.365 ( 1.545 -0.759 -0.471) 1.785 6.385 ( 0.836 -3.488 -3.173) 4.789 ======================= Grid point 31 (16/32) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( -2.600 3.202 0.790) 4.200 0.788 ( 2.600 3.202 0.790) 4.200 0.842 ( -5.501 1.408 -0.272) 5.685 0.842 ( 5.501 1.408 -0.272) 5.685 0.900 ( -4.560 0.160 -1.286) 4.741 0.900 ( 4.560 0.160 -1.286) 4.741 0.981 ( -3.966 -3.389 2.216) 5.668 0.981 ( 3.966 -3.389 2.216) 5.668 1.164 ( -0.792 -0.836 2.553) 2.801 1.164 ( 0.792 -0.836 2.553) 2.801 1.184 ( -1.930 -2.588 3.260) 4.587 1.184 ( 1.930 -2.588 3.260) 4.587 1.304 ( -4.911 4.271 -0.364) 6.519 1.304 ( 4.911 4.271 -0.364) 6.519 1.393 ( -3.706 -3.806 -3.326) 6.268 1.393 ( 3.706 -3.806 -3.326) 6.268 1.550 ( -1.581 1.902 0.168) 2.479 1.550 ( 1.581 1.902 0.168) 2.479 1.577 ( -2.711 0.601 0.493) 2.820 1.577 ( 2.711 0.601 0.493) 2.820 1.634 ( -3.063 -0.237 -0.498) 3.112 1.634 ( 3.063 -0.237 -0.498) 3.112 1.669 ( -3.091 -2.190 0.018) 3.788 1.669 ( 3.091 -2.190 0.018) 3.788 1.776 ( -3.829 2.384 -0.906) 4.601 1.776 ( 3.829 2.384 -0.906) 4.601 1.804 ( -2.023 2.369 -0.607) 3.174 1.804 ( 2.023 2.369 -0.607) 3.174 1.846 ( -3.092 0.408 -0.520) 3.162 1.846 ( 3.092 0.408 -0.520) 3.162 1.890 ( -0.329 -1.295 0.191) 1.350 1.890 ( 0.329 -1.295 0.191) 1.350 1.983 ( -1.857 1.996 -0.764) 2.832 1.983 ( 1.857 1.996 -0.764) 2.832 2.058 ( -4.179 5.225 -0.185) 6.693 2.058 ( 4.179 5.225 -0.185) 6.693 2.094 ( -2.071 -2.533 0.874) 3.386 2.094 ( 2.071 -2.533 0.874) 3.386 2.167 ( -1.608 0.569 1.304) 2.147 2.167 ( 1.608 0.569 1.304) 2.147 2.266 ( -2.572 -3.274 2.143) 4.683 2.266 ( 2.572 -3.274 2.143) 4.683 2.293 ( -2.453 -3.128 4.914) 6.321 2.293 ( 2.453 -3.128 4.914) 6.321 2.402 ( -1.469 -1.207 0.717) 2.032 2.402 ( 1.469 -1.207 0.717) 2.032 2.424 ( -1.902 -2.691 0.677) 3.364 2.424 ( 1.902 -2.691 0.677) 3.364 2.562 ( -2.620 1.387 -2.380) 3.802 2.562 ( 2.620 1.387 -2.380) 3.802 2.582 ( -2.656 -0.040 -2.521) 3.663 2.582 ( 2.656 -0.040 -2.521) 3.663 2.714 ( -1.596 2.558 0.536) 3.062 2.714 ( 1.596 2.558 0.536) 3.062 2.748 ( -1.309 -0.586 0.244) 1.455 2.748 ( 1.309 -0.586 0.244) 1.455 2.882 ( -2.235 3.243 0.139) 3.941 2.882 ( 2.235 3.243 0.139) 3.941 2.973 ( -1.627 -4.037 -0.429) 4.374 2.973 ( 1.627 -4.037 -0.429) 4.374 3.003 ( -1.642 1.802 -0.430) 2.476 3.003 ( 1.642 1.802 -0.430) 2.476 3.055 ( -1.284 -2.148 -0.976) 2.686 3.055 ( 1.284 -2.148 -0.976) 2.686 3.272 ( -1.391 2.451 0.372) 2.843 3.272 ( 1.391 2.451 0.372) 2.843 3.290 ( -0.208 0.677 0.901) 1.146 3.290 ( 0.208 0.677 0.901) 1.146 3.329 ( -1.163 3.379 -0.419) 3.598 3.329 ( 1.163 3.379 -0.419) 3.598 3.405 ( -0.435 -2.314 -1.983) 3.078 3.405 ( 0.435 -2.314 -1.983) 3.078 3.546 ( -0.987 1.704 -2.962) 3.557 3.546 ( 0.987 1.704 -2.962) 3.557 3.606 ( -0.919 -2.904 -2.328) 3.834 3.606 ( 0.919 -2.904 -2.328) 3.834 3.710 ( -1.128 2.028 2.330) 3.288 3.710 ( 1.128 2.028 2.330) 3.288 3.765 ( -0.956 -2.332 3.739) 4.509 3.765 ( 0.956 -2.332 3.739) 4.509 3.939 ( -3.551 4.846 0.997) 6.090 3.939 ( 3.551 4.846 0.997) 6.090 4.090 ( -1.320 -8.476 0.190) 8.580 4.090 ( 1.320 -8.476 0.190) 8.580 4.312 ( -2.903 2.653 -0.210) 3.938 4.312 ( 2.903 2.653 -0.210) 3.938 4.347 ( -2.584 -0.194 -0.191) 2.598 4.347 ( 2.584 -0.194 -0.191) 2.598 4.581 ( -1.332 1.036 0.257) 1.706 4.581 ( 1.332 1.036 0.257) 1.706 4.626 ( -1.380 -3.188 -0.112) 3.476 4.626 ( 1.380 -3.188 -0.112) 3.476 4.808 ( -1.083 2.973 -1.074) 3.342 4.808 ( 1.083 2.973 -1.074) 3.342 4.846 ( -1.130 -0.591 -1.070) 1.664 4.846 ( 1.130 -0.591 -1.070) 1.664 5.087 ( -1.772 1.661 0.149) 2.433 5.087 ( 1.772 1.661 0.149) 2.433 5.123 ( -0.875 -1.423 0.870) 1.884 5.123 ( 0.875 -1.423 0.870) 1.884 5.404 ( -4.738 1.156 -0.365) 4.891 5.404 ( 4.738 1.156 -0.365) 4.891 5.427 ( -8.399 -0.756 -1.058) 8.499 5.427 ( 8.399 -0.756 -1.058) 8.499 6.331 ( -1.573 2.200 -1.325) 3.012 6.331 ( 1.573 2.200 -1.325) 3.012 6.385 ( -0.522 -2.384 -1.913) 3.101 6.385 ( 0.522 -2.384 -1.913) 3.101 ======================= Grid point 42 (17/32) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 0.000 0.000 15.194) 15.194 0.634 ( 0.000 0.000 13.753) 13.753 0.834 ( 0.000 0.000 0.672) 0.672 0.854 ( 0.000 0.000 6.302) 6.302 0.923 ( 0.000 0.000 -3.452) 3.452 0.975 ( 0.000 0.000 6.363) 6.363 1.057 ( 0.000 0.000 20.279) 20.279 1.060 ( 0.000 0.000 2.923) 2.923 1.089 ( 0.000 0.000 6.998) 6.998 1.153 ( 0.000 0.000 -3.827) 3.827 1.160 ( 0.000 0.000 0.779) 0.779 1.181 ( 0.000 0.000 3.368) 3.368 1.235 ( 0.000 0.000 -3.853) 3.853 1.266 ( 0.000 0.000 -8.944) 8.944 1.326 ( 0.000 0.000 4.035) 4.035 1.377 ( 0.000 0.000 3.054) 3.054 1.405 ( 0.000 0.000 -9.739) 9.739 1.426 ( 0.000 0.000 -9.427) 9.427 1.461 ( 0.000 0.000 3.059) 3.059 1.527 ( 0.000 0.000 0.289) 0.289 1.543 ( 0.000 0.000 0.275) 0.275 1.601 ( 0.000 0.000 -5.716) 5.716 1.648 ( 0.000 0.000 -5.688) 5.688 1.672 ( 0.000 0.000 1.456) 1.456 1.733 ( 0.000 0.000 1.579) 1.579 1.771 ( 0.000 0.000 -1.474) 1.474 1.869 ( 0.000 0.000 -4.851) 4.851 1.901 ( 0.000 0.000 -4.839) 4.839 1.904 ( 0.000 0.000 4.734) 4.734 1.917 ( 0.000 0.000 0.322) 0.322 1.949 ( 0.000 0.000 -1.239) 1.239 1.964 ( 0.000 0.000 -4.820) 4.820 1.965 ( 0.000 0.000 4.064) 4.064 2.058 ( 0.000 0.000 0.252) 0.252 2.100 ( 0.000 0.000 -1.773) 1.773 2.104 ( 0.000 0.000 3.603) 3.603 2.119 ( 0.000 0.000 -1.720) 1.720 2.210 ( 0.000 0.000 3.813) 3.813 2.233 ( 0.000 0.000 0.496) 0.496 2.248 ( 0.000 0.000 -1.458) 1.458 2.266 ( 0.000 0.000 -3.557) 3.557 2.294 ( 0.000 0.000 -1.234) 1.234 2.392 ( 0.000 0.000 4.631) 4.631 2.394 ( 0.000 0.000 3.531) 3.531 2.402 ( 0.000 0.000 -2.132) 2.132 2.419 ( 0.000 0.000 1.552) 1.552 2.422 ( 0.000 0.000 -0.098) 0.098 2.429 ( 0.000 0.000 4.112) 4.112 2.527 ( 0.000 0.000 -3.488) 3.488 2.544 ( 0.000 0.000 -4.371) 4.371 2.554 ( 0.000 0.000 -3.179) 3.179 2.617 ( 0.000 0.000 0.544) 0.544 2.652 ( 0.000 0.000 -2.794) 2.794 2.698 ( 0.000 0.000 -2.034) 2.034 2.892 ( 0.000 0.000 0.539) 0.539 2.903 ( 0.000 0.000 -1.814) 1.814 2.924 ( 0.000 0.000 1.379) 1.379 2.931 ( 0.000 0.000 -3.068) 3.068 2.939 ( 0.000 0.000 -1.488) 1.488 2.943 ( 0.000 0.000 0.254) 0.254 3.044 ( 0.000 0.000 1.959) 1.959 3.057 ( 0.000 0.000 1.221) 1.221 3.095 ( 0.000 0.000 0.724) 0.724 3.099 ( 0.000 0.000 -0.072) 0.072 3.179 ( 0.000 0.000 -1.332) 1.332 3.231 ( 0.000 0.000 -3.676) 3.676 3.312 ( 0.000 0.000 3.230) 3.230 3.316 ( 0.000 0.000 -1.787) 1.787 3.316 ( 0.000 0.000 1.729) 1.729 3.340 ( 0.000 0.000 -2.363) 2.363 3.368 ( 0.000 0.000 9.206) 9.206 3.391 ( 0.000 0.000 -0.533) 0.533 3.415 ( 0.000 0.000 -1.185) 1.185 3.508 ( 0.000 0.000 2.029) 2.029 3.534 ( 0.000 0.000 -0.270) 0.270 3.593 ( 0.000 0.000 2.270) 2.270 3.623 ( 0.000 0.000 -2.499) 2.499 3.643 ( 0.000 0.000 -1.181) 1.181 3.724 ( 0.000 0.000 0.913) 0.913 3.789 ( 0.000 0.000 -0.061) 0.061 3.958 ( 0.000 0.000 1.555) 1.555 3.990 ( 0.000 0.000 0.812) 0.812 4.063 ( 0.000 0.000 7.041) 7.041 4.204 ( 0.000 0.000 0.085) 0.085 4.221 ( 0.000 0.000 -0.518) 0.518 4.261 ( 0.000 0.000 0.634) 0.634 4.320 ( 0.000 0.000 -4.694) 4.694 4.358 ( 0.000 0.000 -3.079) 3.079 4.572 ( 0.000 0.000 3.869) 3.869 4.662 ( 0.000 0.000 3.008) 3.008 4.712 ( 0.000 0.000 3.794) 3.794 4.741 ( 0.000 0.000 -1.264) 1.264 4.753 ( 0.000 0.000 3.792) 3.792 4.796 ( 0.000 0.000 -4.049) 4.049 4.851 ( 0.000 0.000 -0.454) 0.454 4.873 ( 0.000 0.000 -1.258) 1.258 4.992 ( 0.000 0.000 -1.025) 1.025 5.002 ( 0.000 0.000 -0.869) 0.869 5.199 ( 0.000 0.000 -2.864) 2.864 5.209 ( 0.000 0.000 -4.289) 4.289 5.323 ( 0.000 0.000 7.014) 7.014 5.537 ( 0.000 0.000 3.683) 3.683 5.689 ( 0.000 0.000 -3.270) 3.270 5.717 ( 0.000 0.000 -10.919) 10.919 6.057 ( 0.000 0.000 0.455) 0.455 6.082 ( 0.000 0.000 -1.113) 1.113 6.305 ( 0.000 0.000 -0.411) 0.411 6.305 ( 0.000 0.000 -0.367) 0.367 ======================= Grid point 43 (18/32) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( -0.092 0.000 13.121) 13.121 0.675 ( 4.702 0.000 13.350) 14.154 0.794 ( -3.748 0.000 5.667) 6.795 0.830 ( 0.379 0.000 2.268) 2.299 0.918 ( -3.570 0.000 4.280) 5.574 0.978 ( 4.375 0.000 -3.111) 5.368 1.039 ( -1.687 0.000 1.611) 2.333 1.093 ( 1.191 0.000 7.691) 7.782 1.129 ( 0.626 0.000 1.012) 1.190 1.152 ( -0.342 0.000 1.075) 1.128 1.193 ( 3.322 0.000 -4.493) 5.588 1.216 ( 2.693 0.000 9.573) 9.944 1.254 ( 2.782 0.000 -1.148) 3.010 1.304 ( 3.059 0.000 -7.635) 8.225 1.368 ( 3.447 0.000 5.689) 6.652 1.368 ( -2.689 0.000 -8.057) 8.494 1.389 ( 2.364 0.000 2.167) 3.207 1.431 ( 0.031 0.000 -6.663) 6.663 1.475 ( 2.145 0.000 3.449) 4.061 1.510 ( -1.573 0.000 0.569) 1.672 1.562 ( 1.325 0.000 -0.771) 1.532 1.617 ( 2.521 0.000 -3.561) 4.363 1.656 ( -0.994 0.000 1.002) 1.411 1.682 ( 1.273 0.000 -4.112) 4.305 1.728 ( 0.616 0.000 -0.354) 0.711 1.750 ( -2.275 0.000 -1.881) 2.952 1.845 ( -2.919 0.000 -0.991) 3.083 1.880 ( -1.589 0.000 4.074) 4.373 1.911 ( 0.323 0.000 3.699) 3.713 1.917 ( -1.193 0.000 -1.304) 1.767 1.941 ( -1.782 0.000 -4.059) 4.433 1.941 ( 2.024 0.000 -5.221) 5.599 2.001 ( -3.455 0.000 0.732) 3.531 2.006 ( 1.271 0.000 2.267) 2.599 2.077 ( -3.651 0.000 0.499) 3.685 2.101 ( -0.021 0.000 3.493) 3.493 2.137 ( 0.963 0.000 -3.125) 3.270 2.210 ( -2.243 0.000 0.260) 2.258 2.218 ( -1.212 0.000 -0.257) 1.239 2.245 ( 0.935 0.000 -1.005) 1.373 2.257 ( -0.705 0.000 -2.527) 2.624 2.307 ( 1.814 0.000 -2.043) 2.732 2.349 ( -2.698 0.000 0.798) 2.814 2.380 ( -0.607 0.000 -0.255) 0.658 2.402 ( 0.931 0.000 5.412) 5.491 2.419 ( -0.134 0.000 3.160) 3.163 2.440 ( 1.231 0.000 0.339) 1.277 2.457 ( 0.904 0.000 0.708) 1.149 2.512 ( -0.705 0.000 -2.231) 2.340 2.520 ( -0.743 0.000 -2.825) 2.921 2.571 ( -1.224 0.000 -2.419) 2.711 2.634 ( 2.402 0.000 0.309) 2.422 2.649 ( -0.617 0.000 -2.260) 2.343 2.705 ( 0.395 0.000 -2.006) 2.044 2.818 ( -6.877 0.000 -0.591) 6.902 2.830 ( -3.679 0.000 -0.099) 3.681 2.860 ( -3.636 0.000 -0.406) 3.659 2.932 ( 0.873 0.000 1.287) 1.555 2.957 ( 1.370 0.000 0.120) 1.375 2.959 ( 0.065 0.000 -2.693) 2.694 3.035 ( -0.846 0.000 1.377) 1.616 3.053 ( -0.313 0.000 0.262) 0.409 3.108 ( -0.782 0.000 2.534) 2.652 3.188 ( 1.131 0.000 -0.207) 1.149 3.198 ( 1.759 0.000 -1.492) 2.306 3.245 ( 0.612 0.000 -3.110) 3.170 3.267 ( -4.763 0.000 4.176) 6.334 3.292 ( -1.298 0.000 1.677) 2.121 3.309 ( -0.390 0.000 -1.196) 1.258 3.343 ( 0.034 0.000 -2.268) 2.269 3.355 ( 2.250 0.000 1.271) 2.584 3.382 ( -0.627 0.000 0.004) 0.627 3.412 ( -1.177 0.000 -1.178) 1.665 3.412 ( -0.467 0.000 -1.131) 1.223 3.590 ( -0.235 0.000 1.441) 1.460 3.627 ( 5.517 0.000 2.090) 5.900 3.634 ( -0.763 0.000 -1.649) 1.817 3.685 ( 2.843 0.000 0.523) 2.891 3.734 ( 0.892 0.000 1.741) 1.956 3.829 ( 3.145 0.000 -0.952) 3.286 3.945 ( -0.827 0.000 2.671) 2.796 4.012 ( 2.615 0.000 1.019) 2.806 4.060 ( -0.360 0.000 6.508) 6.518 4.203 ( 0.001 0.000 0.273) 0.273 4.230 ( 0.412 0.000 -0.847) 0.942 4.268 ( 0.943 0.000 0.985) 1.364 4.333 ( 0.811 0.000 -5.019) 5.084 4.356 ( -0.175 0.000 -2.537) 2.543 4.567 ( -0.428 0.000 3.205) 3.233 4.676 ( 1.388 0.000 2.707) 3.042 4.690 ( -3.507 0.000 4.286) 5.538 4.705 ( -2.159 0.000 0.572) 2.234 4.756 ( 1.430 0.000 -1.463) 2.046 4.786 ( -1.577 0.000 -1.722) 2.335 4.835 ( -1.386 0.000 -0.118) 1.391 4.870 ( -0.449 0.000 -1.197) 1.279 4.994 ( 0.543 0.000 -0.359) 0.651 5.025 ( 1.908 0.000 -1.934) 2.717 5.161 ( -2.581 0.000 -2.020) 3.278 5.210 ( -0.087 0.000 -3.692) 3.693 5.315 ( -0.681 0.000 6.246) 6.283 5.463 ( -6.285 0.000 5.425) 8.303 5.595 ( -6.212 0.000 -0.691) 6.251 5.663 ( -5.275 0.000 -9.642) 10.990 6.109 ( 4.673 0.000 -0.029) 4.673 6.195 ( 7.201 0.000 -5.016) 8.776 6.322 ( 1.444 0.000 -0.467) 1.517 6.328 ( 1.892 0.000 -0.661) 2.004 ======================= Grid point 44 (19/32) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 6.398 0.000 6.831) 9.359 0.769 ( 1.329 0.000 1.890) 2.311 0.781 ( 5.553 0.000 9.960) 11.404 0.852 ( 1.458 0.000 4.827) 5.043 0.866 ( -1.878 0.000 1.272) 2.268 1.007 ( -1.195 0.000 1.122) 1.640 1.024 ( -6.484 0.000 -4.748) 8.036 1.042 ( 0.591 0.000 -2.409) 2.481 1.161 ( 2.782 0.000 3.714) 4.640 1.169 ( 2.890 0.000 0.905) 3.028 1.256 ( 2.990 0.000 -5.650) 6.393 1.261 ( 2.092 0.000 2.747) 3.453 1.294 ( -0.664 0.000 2.511) 2.597 1.304 ( -1.739 0.000 -5.266) 5.546 1.376 ( 0.473 0.000 -8.881) 8.893 1.384 ( -2.074 0.000 3.241) 3.847 1.433 ( 3.185 0.000 2.849) 4.273 1.453 ( 1.101 0.000 0.050) 1.102 1.486 ( 0.674 0.000 2.795) 2.875 1.575 ( -0.222 0.000 -0.397) 0.455 1.598 ( 8.309 0.000 1.863) 8.515 1.652 ( 0.400 0.000 1.171) 1.238 1.655 ( 1.099 0.000 0.730) 1.319 1.694 ( 1.221 0.000 -3.459) 3.668 1.711 ( -1.083 0.000 -1.502) 1.852 1.766 ( 1.560 0.000 -2.264) 2.750 1.782 ( -2.298 0.000 0.542) 2.361 1.855 ( -1.186 0.000 4.603) 4.753 1.860 ( -3.657 0.000 -1.175) 3.841 1.910 ( -0.104 0.000 1.239) 1.244 1.919 ( 0.566 0.000 -1.165) 1.296 1.953 ( -5.726 0.000 2.226) 6.143 1.964 ( 0.347 0.000 1.946) 1.977 1.988 ( 0.747 0.000 -1.580) 1.748 2.022 ( -3.583 0.000 0.976) 3.713 2.091 ( 0.064 0.000 3.413) 3.413 2.108 ( -3.526 0.000 -2.051) 4.080 2.160 ( -1.728 0.000 1.656) 2.393 2.196 ( -0.825 0.000 -0.120) 0.834 2.235 ( -1.850 0.000 -1.417) 2.330 2.286 ( 2.622 0.000 -3.577) 4.435 2.328 ( 0.957 0.000 1.623) 1.884 2.338 ( 0.726 0.000 -2.537) 2.638 2.376 ( -0.609 0.000 0.826) 1.026 2.429 ( 1.680 0.000 3.778) 4.134 2.448 ( 0.275 0.000 -1.658) 1.681 2.450 ( 3.230 0.000 3.388) 4.681 2.460 ( -0.064 0.000 -0.360) 0.366 2.501 ( -0.845 0.000 -1.741) 1.935 2.513 ( -0.357 0.000 -0.660) 0.751 2.527 ( -2.432 0.000 -0.792) 2.558 2.619 ( -2.623 0.000 -1.239) 2.901 2.660 ( -1.347 0.000 0.630) 1.487 2.705 ( -0.216 0.000 -1.927) 1.939 2.734 ( -0.821 0.000 -0.828) 1.166 2.756 ( -3.094 0.000 -0.221) 3.102 2.832 ( 0.755 0.000 1.700) 1.861 2.944 ( -1.384 0.000 -1.477) 2.024 2.957 ( 1.613 0.000 1.228) 2.027 2.990 ( 1.655 0.000 -0.214) 1.669 3.009 ( -6.045 0.000 -0.092) 6.046 3.017 ( -0.787 0.000 0.963) 1.244 3.043 ( -0.760 0.000 -0.885) 1.166 3.107 ( -6.374 0.000 -2.798) 6.961 3.217 ( 1.535 0.000 0.500) 1.614 3.234 ( 1.128 0.000 1.431) 1.822 3.240 ( -0.637 0.000 -1.018) 1.201 3.302 ( -0.852 0.000 -0.885) 1.228 3.305 ( -0.229 0.000 -0.330) 0.401 3.337 ( -0.724 0.000 -0.965) 1.206 3.373 ( -0.280 0.000 -0.454) 0.533 3.396 ( -1.000 0.000 -0.986) 1.404 3.427 ( 4.576 0.000 -0.579) 4.612 3.465 ( 3.059 0.000 -2.067) 3.692 3.591 ( 0.489 0.000 -0.417) 0.643 3.619 ( -0.738 0.000 -2.224) 2.344 3.699 ( 2.023 0.000 1.859) 2.748 3.748 ( 1.889 0.000 3.012) 3.555 3.752 ( 2.882 0.000 0.400) 2.909 3.856 ( -0.783 0.000 -0.828) 1.140 3.949 ( 1.647 0.000 5.719) 5.952 4.036 ( -1.515 0.000 7.334) 7.489 4.106 ( 6.000 0.000 -1.865) 6.283 4.206 ( 0.403 0.000 0.336) 0.525 4.229 ( -0.429 0.000 -0.582) 0.723 4.297 ( 1.769 0.000 0.656) 1.886 4.320 ( -2.791 0.000 -4.806) 5.558 4.349 ( -0.674 0.000 -1.391) 1.546 4.565 ( 0.568 0.000 1.950) 2.031 4.622 ( -2.392 0.000 1.235) 2.692 4.676 ( -1.081 0.000 0.938) 1.432 4.712 ( 2.184 0.000 1.923) 2.910 4.736 ( -3.257 0.000 -1.367) 3.532 4.786 ( 0.770 0.000 -1.622) 1.796 4.806 ( -0.893 0.000 0.545) 1.047 4.854 ( -1.164 0.000 -1.111) 1.610 5.017 ( 1.799 0.000 -0.115) 1.803 5.061 ( 1.160 0.000 -2.116) 2.412 5.134 ( 0.266 0.000 0.474) 0.544 5.211 ( -0.360 0.000 -1.233) 1.285 5.315 ( 1.456 0.000 3.267) 3.577 5.359 ( -3.105 0.000 3.092) 4.382 5.478 ( -5.949 0.000 -0.858) 6.010 5.532 ( -7.691 0.000 -6.452) 10.039 6.208 ( 5.078 0.000 -0.257) 5.084 6.296 ( 3.026 0.000 -3.168) 4.381 6.342 ( 0.343 0.000 -1.868) 1.900 6.358 ( 0.916 0.000 -1.490) 1.749 ======================= Grid point 45 (20/32) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -2.634 0.000 1.018) 2.824 0.789 ( 2.634 0.000 1.018) 2.824 0.859 ( -1.668 0.000 7.208) 7.398 0.859 ( 1.668 0.000 7.208) 7.398 0.886 ( -6.386 0.000 -2.078) 6.715 0.886 ( 6.386 0.000 -2.078) 6.716 1.011 ( -1.966 0.000 -0.324) 1.993 1.011 ( 1.966 0.000 -0.324) 1.993 1.231 ( -4.189 0.000 2.315) 4.787 1.231 ( 4.189 0.000 2.315) 4.787 1.249 ( -4.131 0.000 -0.434) 4.153 1.249 ( 4.131 0.000 -0.434) 4.153 1.321 ( -3.726 0.000 2.277) 4.367 1.321 ( 3.726 0.000 2.277) 4.367 1.325 ( -3.922 0.000 -8.466) 9.330 1.325 ( 3.922 0.000 -8.466) 9.330 1.470 ( -0.269 0.000 1.810) 1.830 1.470 ( 0.269 0.000 1.810) 1.830 1.544 ( -3.242 0.000 1.765) 3.691 1.544 ( 3.242 0.000 1.765) 3.691 1.657 ( -2.885 0.000 -3.263) 4.355 1.657 ( 2.885 0.000 -3.263) 4.355 1.691 ( -1.806 0.000 -0.561) 1.892 1.691 ( 1.806 0.000 -0.561) 1.892 1.744 ( -3.659 0.000 -0.376) 3.678 1.744 ( 3.659 0.000 -0.376) 3.678 1.807 ( -2.744 0.000 1.593) 3.173 1.807 ( 2.744 0.000 1.593) 3.173 1.858 ( -2.737 0.000 2.853) 3.954 1.858 ( 2.737 0.000 2.853) 3.954 1.938 ( -3.376 0.000 0.130) 3.379 1.938 ( 3.376 0.000 0.130) 3.379 1.956 ( -2.663 0.000 0.217) 2.672 1.956 ( 2.663 0.000 0.217) 2.672 2.022 ( -4.463 0.000 2.068) 4.918 2.022 ( 4.463 0.000 2.068) 4.918 2.122 ( -2.192 0.000 3.437) 4.076 2.122 ( 2.192 0.000 3.437) 4.076 2.200 ( -1.306 0.000 0.079) 1.309 2.200 ( 1.306 0.000 0.079) 1.309 2.329 ( -1.540 0.000 -3.694) 4.002 2.329 ( 1.540 0.000 -3.694) 4.002 2.355 ( -1.339 0.000 2.074) 2.469 2.355 ( 1.339 0.000 2.074) 2.469 2.460 ( -0.634 0.000 -1.270) 1.420 2.460 ( 0.634 0.000 -1.270) 1.420 2.461 ( -1.545 0.000 2.432) 2.881 2.461 ( 1.545 0.000 2.432) 2.881 2.498 ( -0.656 0.000 -1.943) 2.051 2.498 ( 0.656 0.000 -1.943) 2.051 2.548 ( -4.426 0.000 -0.235) 4.432 2.548 ( 4.426 0.000 -0.235) 4.432 2.661 ( -2.266 0.000 -0.629) 2.352 2.661 ( 2.266 0.000 -0.629) 2.352 2.739 ( -0.092 0.000 0.067) 0.114 2.739 ( 0.092 0.000 0.067) 0.114 2.874 ( -3.723 0.000 1.478) 4.005 2.874 ( 3.723 0.000 1.478) 4.005 2.988 ( -1.420 0.000 1.053) 1.768 2.988 ( 1.420 0.000 1.053) 1.768 3.005 ( -3.923 0.000 -4.698) 6.120 3.005 ( 3.923 0.000 -4.698) 6.120 3.025 ( -1.086 0.000 -0.769) 1.330 3.025 ( 1.086 0.000 -0.769) 1.330 3.234 ( -0.190 0.000 -0.231) 0.299 3.234 ( 0.190 0.000 -0.231) 0.299 3.269 ( -2.112 0.000 0.108) 2.114 3.269 ( 2.112 0.000 0.108) 2.114 3.312 ( -1.301 0.000 1.118) 1.715 3.312 ( 1.301 0.000 1.118) 1.715 3.379 ( -0.748 0.000 -1.589) 1.756 3.379 ( 0.748 0.000 -1.589) 1.756 3.485 ( -1.113 0.000 -2.125) 2.399 3.485 ( 1.113 0.000 -2.125) 2.399 3.605 ( -0.766 0.000 -1.831) 1.985 3.605 ( 0.766 0.000 -1.831) 1.985 3.737 ( -1.701 0.000 2.736) 3.221 3.737 ( 1.701 0.000 2.736) 3.221 3.820 ( -2.618 0.000 -0.020) 2.618 3.820 ( 2.618 0.000 -0.020) 2.618 3.995 ( -2.565 0.000 6.684) 7.159 3.995 ( 2.565 0.000 6.684) 7.159 4.217 ( -0.663 0.000 -0.011) 0.663 4.217 ( 0.663 0.000 -0.011) 0.663 4.228 ( -6.085 0.000 -3.393) 6.967 4.228 ( 6.085 0.000 -3.393) 6.967 4.329 ( -1.400 0.000 -0.270) 1.426 4.329 ( 1.400 0.000 -0.270) 1.426 4.589 ( -1.522 0.000 0.861) 1.748 4.589 ( 1.522 0.000 0.861) 1.748 4.680 ( -1.847 0.000 -0.634) 1.953 4.680 ( 1.847 0.000 -0.634) 1.953 4.756 ( -2.258 0.000 0.896) 2.429 4.756 ( 2.258 0.000 0.896) 2.429 4.827 ( -1.566 0.000 -1.067) 1.895 4.827 ( 1.566 0.000 -1.067) 1.895 5.054 ( -1.636 0.000 -0.596) 1.741 5.054 ( 1.636 0.000 -0.596) 1.741 5.171 ( -3.015 0.000 2.018) 3.628 5.171 ( 3.015 0.000 2.018) 3.628 5.375 ( -4.051 0.000 -1.172) 4.217 5.375 ( 4.051 0.000 -1.172) 4.217 5.391 ( -6.189 0.000 -2.037) 6.516 5.391 ( 6.189 0.000 -2.037) 6.516 6.290 ( -3.007 0.000 -0.234) 3.016 6.290 ( 3.007 0.000 -0.234) 3.016 6.358 ( -0.936 0.000 -2.873) 3.022 6.358 ( 0.936 0.000 -2.873) 3.022 ======================= Grid point 49 (21/32) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 0.000 2.252 11.233) 11.457 0.682 ( 0.000 2.948 11.212) 11.593 0.782 ( 0.000 -0.895 6.410) 6.472 0.849 ( 0.000 0.022 4.752) 4.752 0.929 ( 0.000 -2.822 6.234) 6.843 0.930 ( 0.000 -6.977 4.410) 8.254 1.054 ( 0.000 6.608 -1.505) 6.777 1.106 ( 0.000 2.367 4.323) 4.929 1.148 ( 0.000 1.427 3.334) 3.626 1.156 ( 0.000 -2.207 -1.449) 2.640 1.185 ( 0.000 6.113 10.249) 11.934 1.227 ( 0.000 2.902 -3.362) 4.441 1.271 ( 0.000 1.523 -1.332) 2.024 1.284 ( 0.000 -0.139 -0.996) 1.006 1.316 ( 0.000 -0.889 -4.255) 4.347 1.343 ( 0.000 -0.017 -4.134) 4.134 1.397 ( 0.000 -0.736 -2.468) 2.576 1.404 ( 0.000 -1.643 -1.899) 2.511 1.495 ( 0.000 2.932 -1.040) 3.111 1.524 ( 0.000 -0.305 0.833) 0.887 1.526 ( 0.000 -1.876 1.776) 2.584 1.588 ( 0.000 -2.605 -2.352) 3.510 1.665 ( 0.000 1.659 -1.347) 2.137 1.691 ( 0.000 1.523 0.349) 1.562 1.723 ( 0.000 -0.733 0.960) 1.208 1.749 ( 0.000 -7.081 3.467) 7.884 1.780 ( 0.000 1.461 -1.573) 2.147 1.836 ( 0.000 -3.165 -1.444) 3.479 1.883 ( 0.000 -1.081 1.291) 1.684 1.923 ( 0.000 -3.443 2.795) 4.435 1.961 ( 0.000 0.929 -0.865) 1.269 1.979 ( 0.000 0.436 -3.192) 3.221 2.007 ( 0.000 2.521 -9.814) 10.133 2.019 ( 0.000 -0.028 -1.166) 1.167 2.056 ( 0.000 -0.958 0.081) 0.961 2.089 ( 0.000 -3.419 -4.643) 5.766 2.147 ( 0.000 2.708 0.077) 2.709 2.154 ( 0.000 -2.460 -1.344) 2.804 2.188 ( 0.000 2.693 2.208) 3.483 2.271 ( 0.000 1.045 -0.019) 1.045 2.311 ( 0.000 -3.634 -0.845) 3.731 2.323 ( 0.000 -2.598 2.853) 3.859 2.383 ( 0.000 0.381 -3.291) 3.313 2.396 ( 0.000 -0.405 0.041) 0.407 2.407 ( 0.000 3.246 0.453) 3.277 2.435 ( 0.000 -2.027 -2.202) 2.993 2.462 ( 0.000 1.584 0.763) 1.759 2.465 ( 0.000 1.025 0.899) 1.364 2.492 ( 0.000 6.253 6.208) 8.812 2.595 ( 0.000 -1.339 1.977) 2.388 2.611 ( 0.000 4.828 -2.215) 5.312 2.628 ( 0.000 4.544 -2.142) 5.023 2.697 ( 0.000 0.488 -1.748) 1.815 2.701 ( 0.000 -0.493 -2.448) 2.497 2.815 ( 0.000 -5.491 -0.316) 5.500 2.828 ( 0.000 -4.476 0.223) 4.482 2.909 ( 0.000 -0.160 -2.497) 2.502 2.915 ( 0.000 -0.716 -3.324) 3.400 2.977 ( 0.000 1.793 0.152) 1.799 2.978 ( 0.000 1.912 -0.085) 1.914 3.031 ( 0.000 -0.979 1.904) 2.141 3.037 ( 0.000 -0.734 1.922) 2.058 3.098 ( 0.000 0.407 0.310) 0.512 3.105 ( 0.000 0.187 0.094) 0.209 3.207 ( 0.000 1.223 0.275) 1.254 3.228 ( 0.000 -0.916 -0.167) 0.931 3.291 ( 0.000 0.303 0.432) 0.528 3.311 ( 0.000 -0.542 -1.783) 1.864 3.338 ( 0.000 -0.794 3.035) 3.137 3.341 ( 0.000 -0.889 1.516) 1.757 3.417 ( 0.000 3.900 -0.111) 3.901 3.425 ( 0.000 3.664 0.156) 3.668 3.450 ( 0.000 1.760 0.789) 1.929 3.473 ( 0.000 -1.792 0.131) 1.797 3.530 ( 0.000 0.194 0.392) 0.438 3.546 ( 0.000 -1.125 0.084) 1.128 3.669 ( 0.000 2.407 -0.287) 2.424 3.709 ( 0.000 0.060 -1.134) 1.135 3.750 ( 0.000 5.739 3.301) 6.620 3.805 ( 0.000 2.162 2.055) 2.983 3.940 ( 0.000 -7.641 5.134) 9.206 3.956 ( 0.000 -0.454 1.883) 1.937 3.978 ( 0.000 -1.573 -0.713) 1.727 4.035 ( 0.000 -14.129 1.182) 14.178 4.223 ( 0.000 1.144 0.601) 1.293 4.240 ( 0.000 -0.433 0.914) 1.012 4.326 ( 0.000 1.176 -4.022) 4.191 4.350 ( 0.000 -0.853 -3.502) 3.605 4.576 ( 0.000 0.438 3.570) 3.597 4.604 ( 0.000 -2.866 4.123) 5.022 4.687 ( 0.000 -0.072 2.513) 2.514 4.710 ( 0.000 -2.093 2.586) 3.327 4.760 ( 0.000 0.835 -1.471) 1.692 4.769 ( 0.000 -0.050 -2.484) 2.485 4.858 ( 0.000 0.712 -1.142) 1.346 4.877 ( 0.000 -0.574 -1.821) 1.909 5.066 ( 0.000 5.429 2.937) 6.172 5.152 ( 0.000 2.457 -0.392) 2.488 5.211 ( 0.000 0.057 -3.199) 3.200 5.233 ( 0.000 -4.095 5.460) 6.825 5.245 ( 0.000 6.475 -3.943) 7.581 5.423 ( 0.000 -8.009 -0.552) 8.028 5.784 ( 0.000 4.156 -6.271) 7.523 5.786 ( 0.000 3.298 -7.448) 8.145 6.064 ( 0.000 0.698 -0.038) 0.699 6.078 ( 0.000 -0.407 -0.974) 1.055 6.303 ( 0.000 -0.136 -0.403) 0.426 6.303 ( 0.000 -0.149 -0.395) 0.422 ======================= Grid point 50 (22/32) ======================= q-point: ( 0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( -0.223 2.657 10.673) 11.001 0.704 ( 0.528 -1.915 8.289) 8.524 0.780 ( 1.585 3.393 7.475) 8.360 0.858 ( 1.066 -0.101 4.419) 4.547 0.921 ( -0.857 0.350 3.549) 3.668 0.956 ( 1.633 -5.077 2.222) 5.778 1.033 ( -0.879 3.458 -1.362) 3.819 1.109 ( -3.992 -2.609 -1.571) 5.021 1.119 ( 1.778 1.383 3.796) 4.414 1.156 ( 0.681 2.548 2.503) 3.636 1.199 ( 0.066 -0.171 2.033) 2.041 1.226 ( 0.481 0.565 -1.562) 1.730 1.291 ( 1.496 0.819 -1.628) 2.358 1.309 ( 1.813 -0.138 -3.083) 3.579 1.358 ( 1.330 1.909 -4.613) 5.167 1.381 ( 4.491 1.227 3.751) 5.979 1.404 ( 1.009 0.231 3.718) 3.860 1.419 ( 2.195 -1.200 -2.759) 3.724 1.498 ( 0.518 1.540 1.701) 2.352 1.532 ( 1.621 2.571 -0.175) 3.044 1.558 ( 2.228 -0.624 -1.764) 2.910 1.625 ( 3.161 -1.403 -2.889) 4.506 1.654 ( -0.636 1.326 -0.329) 1.508 1.705 ( 0.563 -1.431 0.800) 1.734 1.717 ( -0.001 0.557 -1.039) 1.178 1.761 ( -1.223 1.895 -0.849) 2.410 1.776 ( 1.536 -5.751 2.307) 6.384 1.821 ( -0.522 -2.826 0.627) 2.942 1.884 ( -0.888 0.041 -0.449) 0.996 1.911 ( -1.959 -3.117 1.560) 3.998 1.916 ( -3.286 0.371 -0.360) 3.326 1.939 ( -2.587 -1.737 -0.765) 3.209 2.016 ( 0.569 1.107 -4.454) 4.624 2.033 ( 0.211 1.933 0.255) 1.961 2.040 ( -0.759 -0.215 -1.400) 1.607 2.094 ( 0.327 -3.951 -3.329) 5.177 2.146 ( -3.392 2.022 0.763) 4.022 2.160 ( -0.436 -2.265 -1.363) 2.679 2.171 ( 1.412 1.843 -1.484) 2.755 2.265 ( -0.234 2.425 0.344) 2.461 2.287 ( -2.018 -4.706 1.343) 5.293 2.319 ( 0.322 -2.523 0.005) 2.544 2.357 ( -2.408 3.157 -1.643) 4.298 2.395 ( 0.131 1.258 0.459) 1.346 2.402 ( -0.586 -0.146 -1.588) 1.699 2.423 ( -1.220 -1.225 -1.683) 2.412 2.449 ( 0.134 1.243 1.179) 1.719 2.470 ( 0.254 0.179 1.669) 1.697 2.513 ( 0.395 4.050 3.098) 5.114 2.576 ( -1.554 -0.261 1.031) 1.883 2.599 ( -1.018 3.817 -0.810) 4.033 2.640 ( 0.448 3.392 -1.403) 3.698 2.706 ( 0.817 0.699 -1.311) 1.695 2.712 ( 0.900 -0.268 -1.978) 2.189 2.778 ( -3.086 -2.073 1.257) 3.925 2.814 ( -4.347 -2.361 -1.679) 5.224 2.838 ( -2.894 -0.287 -1.009) 3.078 2.876 ( 0.104 -3.720 -1.743) 4.109 2.973 ( -0.314 1.548 -0.015) 1.580 2.979 ( 0.367 1.212 0.038) 1.267 3.030 ( -0.250 -0.550 1.008) 1.175 3.037 ( -0.104 -0.716 1.134) 1.345 3.147 ( -0.513 2.473 2.118) 3.296 3.188 ( -2.422 0.383 0.870) 2.602 3.191 ( 3.927 -0.824 -0.056) 4.012 3.231 ( -0.598 -1.487 -0.096) 1.606 3.264 ( -1.643 0.841 1.494) 2.374 3.287 ( 0.052 -0.972 0.660) 1.176 3.315 ( 0.601 0.712 -1.164) 1.490 3.342 ( 0.185 -1.543 -0.828) 1.762 3.407 ( -0.953 3.377 0.001) 3.509 3.427 ( 0.677 2.044 -0.984) 2.367 3.440 ( -0.281 3.036 -0.433) 3.080 3.448 ( -2.476 3.997 -1.722) 5.007 3.515 ( 0.488 -4.281 0.413) 4.328 3.552 ( 0.098 -4.199 -1.396) 4.426 3.692 ( 2.198 3.168 1.926) 4.310 3.735 ( 1.724 -0.093 1.501) 2.288 3.786 ( 2.386 6.842 2.042) 7.529 3.844 ( 2.873 2.036 0.847) 3.622 3.908 ( -1.449 -4.804 3.839) 6.318 3.972 ( 1.586 -2.862 2.057) 3.865 3.993 ( 1.033 -2.629 0.364) 2.848 4.069 ( 2.363 -11.997 0.501) 12.238 4.236 ( 1.261 1.565 0.829) 2.174 4.259 ( 1.829 -0.554 1.033) 2.173 4.329 ( 0.246 1.296 -3.622) 3.855 4.353 ( 0.237 -0.611 -2.886) 2.960 4.570 ( -0.438 0.503 3.115) 3.185 4.599 ( -0.491 -2.651 3.537) 4.447 4.684 ( -0.610 -0.517 1.621) 1.807 4.694 ( -1.443 -1.282 1.950) 2.744 4.766 ( 0.550 0.530 -1.808) 1.963 4.771 ( 0.188 0.038 -2.152) 2.161 4.847 ( -1.114 0.989 -0.993) 1.790 4.871 ( -0.673 -0.858 -1.798) 2.103 5.067 ( 0.122 5.189 2.577) 5.795 5.135 ( -1.485 3.755 -0.829) 4.123 5.165 ( -3.139 0.156 -1.588) 3.522 5.212 ( -1.900 -4.379 2.540) 5.407 5.256 ( 0.998 3.914 -1.616) 4.350 5.394 ( -2.646 -6.428 -0.216) 6.955 5.668 ( -8.172 4.931 -1.929) 9.738 5.710 ( -6.961 1.286 -4.953) 8.640 6.129 ( 5.252 1.878 -1.417) 5.755 6.175 ( 6.474 -1.895 -4.047) 7.866 6.322 ( 1.553 -0.015 -0.485) 1.627 6.324 ( 1.659 -0.242 -0.522) 1.756 ======================= Grid point 51 (23/32) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 5.474 1.269 5.041) 7.549 0.729 ( 3.039 -2.290 3.006) 4.849 0.839 ( 1.851 1.886 2.589) 3.700 0.869 ( 0.544 2.061 2.967) 3.653 0.905 ( -0.288 2.189 3.111) 3.814 0.967 ( -0.587 -0.713 0.231) 0.952 1.017 ( -3.745 -1.780 0.185) 4.151 1.038 ( -0.365 -1.427 -0.391) 1.524 1.172 ( 2.395 0.757 1.620) 2.989 1.187 ( 3.047 0.909 1.627) 3.572 1.208 ( 1.547 0.072 -1.275) 2.006 1.253 ( 2.063 -0.338 -0.862) 2.261 1.302 ( -0.840 -0.223 0.158) 0.884 1.312 ( -1.395 -1.067 1.978) 2.645 1.366 ( -1.538 -0.211 1.420) 2.104 1.381 ( -0.890 -1.094 -0.119) 1.415 1.462 ( 3.377 3.018 -0.441) 4.550 1.497 ( 3.091 2.058 -2.882) 4.700 1.541 ( 3.223 1.213 1.434) 3.730 1.573 ( 2.478 2.552 1.088) 3.720 1.590 ( 0.702 1.107 -2.378) 2.716 1.645 ( -0.191 0.434 0.680) 0.829 1.669 ( -0.210 -1.502 -2.811) 3.194 1.702 ( -1.223 -1.879 -2.553) 3.398 1.725 ( 1.754 2.180 0.957) 2.957 1.766 ( 2.106 -0.560 -0.674) 2.281 1.783 ( 0.038 -2.223 1.935) 2.947 1.819 ( -1.419 -0.970 0.121) 1.723 1.830 ( -2.482 0.118 0.477) 2.530 1.879 ( -1.235 -0.106 -0.829) 1.491 1.892 ( 0.482 -3.436 0.637) 3.528 1.902 ( -0.817 -1.903 1.798) 2.742 1.992 ( -2.634 1.659 0.274) 3.125 2.023 ( -1.592 2.726 -0.573) 3.208 2.036 ( -0.643 1.129 -0.519) 1.399 2.061 ( -2.018 -2.679 0.380) 3.375 2.106 ( 0.547 -2.265 -0.120) 2.333 2.147 ( -0.757 -1.029 -0.288) 1.310 2.195 ( 0.635 1.976 -1.582) 2.610 2.236 ( -2.587 -1.868 0.231) 3.199 2.284 ( 1.209 2.174 2.272) 3.369 2.323 ( 0.570 -0.849 1.174) 1.557 2.344 ( 0.820 -0.965 -0.926) 1.568 2.365 ( -1.949 -1.400 0.409) 2.435 2.408 ( 0.616 0.151 -0.006) 0.635 2.424 ( 0.448 -0.952 -0.810) 1.328 2.455 ( 0.353 0.156 1.105) 1.170 2.463 ( -0.798 0.188 1.450) 1.665 2.500 ( -1.057 1.539 0.672) 1.984 2.528 ( -2.693 -0.493 0.360) 2.761 2.572 ( -2.788 2.687 -0.774) 3.949 2.614 ( -3.256 -0.484 -1.594) 3.657 2.701 ( -0.550 2.479 0.358) 2.565 2.733 ( 0.744 1.063 -1.627) 2.081 2.739 ( 0.360 0.579 0.570) 0.889 2.764 ( -0.804 -0.133 -0.069) 0.817 2.823 ( 1.404 0.845 -0.022) 1.639 2.891 ( 0.875 -4.243 -1.950) 4.751 2.977 ( 0.885 1.378 0.409) 1.688 2.988 ( -1.105 0.137 0.657) 1.293 3.013 ( -3.446 0.312 0.399) 3.483 3.024 ( -0.370 -0.154 -0.204) 0.450 3.047 ( -4.226 0.264 0.028) 4.235 3.070 ( -5.469 -2.222 -0.313) 5.911 3.233 ( 1.564 3.246 -0.009) 3.603 3.262 ( 1.526 3.495 -0.801) 3.897 3.283 ( 1.865 0.216 0.164) 1.885 3.312 ( 0.499 0.087 0.185) 0.539 3.346 ( 0.842 -1.400 -0.622) 1.748 3.351 ( 0.685 -1.190 -0.480) 1.455 3.377 ( -1.886 1.626 0.835) 2.626 3.389 ( -1.848 1.295 -0.362) 2.285 3.444 ( 1.196 3.317 -2.765) 4.481 3.468 ( 1.322 1.501 -2.690) 3.352 3.537 ( 1.415 -3.838 -1.171) 4.255 3.553 ( 0.148 -4.916 -2.674) 5.598 3.736 ( 2.101 3.016 2.648) 4.531 3.767 ( 1.359 1.084 2.638) 3.159 3.816 ( 0.887 3.497 1.350) 3.853 3.857 ( -1.410 -0.800 1.372) 2.123 3.923 ( 2.816 -0.123 4.333) 5.169 3.999 ( -0.193 -0.308 2.359) 2.387 4.032 ( 3.355 -5.313 -0.781) 6.332 4.098 ( 0.478 -9.577 -0.455) 9.600 4.268 ( 1.896 2.782 0.631) 3.425 4.303 ( 2.421 -0.333 0.789) 2.568 4.328 ( -0.579 2.112 -2.262) 3.149 4.356 ( -0.064 -0.181 -1.624) 1.635 4.567 ( 0.401 0.431 1.751) 1.848 4.593 ( 0.099 -1.905 1.669) 2.535 4.646 ( -2.577 -0.617 0.311) 2.668 4.668 ( -1.969 -2.560 0.394) 3.254 4.768 ( 0.366 1.648 -1.360) 2.168 4.790 ( 1.356 -0.378 -1.583) 2.119 4.820 ( -1.572 1.273 -0.673) 2.131 4.850 ( -1.445 -1.079 -1.513) 2.354 5.073 ( 0.533 3.946 1.153) 4.146 5.106 ( -1.185 3.105 -0.966) 3.461 5.132 ( -0.132 -0.665 0.826) 1.069 5.176 ( -1.703 -3.389 1.150) 3.963 5.298 ( 3.659 1.311 -0.779) 3.965 5.350 ( -0.789 -2.657 -0.383) 2.798 5.515 ( -7.385 3.535 -0.495) 8.203 5.556 ( -8.388 0.274 -2.558) 8.773 6.231 ( 4.837 1.992 -1.449) 5.428 6.278 ( 4.045 -1.847 -3.378) 5.584 6.340 ( -0.100 0.056 -1.071) 1.077 6.348 ( 0.558 -0.640 -1.023) 1.330 ======================= Grid point 52 (24/32) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -2.888 0.945 0.558) 3.090 0.789 ( 2.888 0.945 0.558) 3.090 0.835 ( -4.908 -3.000 -0.705) 5.795 0.835 ( 4.908 -3.000 -0.705) 5.795 0.934 ( -2.544 4.629 3.467) 6.318 0.934 ( 2.544 4.629 3.467) 6.318 1.006 ( -2.136 -1.591 -0.317) 2.682 1.006 ( 2.136 -1.591 -0.317) 2.682 1.223 ( -3.346 0.317 3.025) 4.522 1.223 ( 3.346 0.317 3.025) 4.522 1.248 ( -2.847 -1.241 1.424) 3.417 1.248 ( 2.847 -1.241 1.424) 3.417 1.289 ( -2.446 1.830 -0.977) 3.208 1.289 ( 2.446 1.830 -0.977) 3.208 1.352 ( -1.827 -2.337 1.206) 3.202 1.352 ( 1.827 -2.337 1.206) 3.202 1.517 ( -1.771 4.864 -3.074) 6.020 1.517 ( 1.771 4.864 -3.074) 6.020 1.591 ( -1.817 2.996 1.193) 3.701 1.591 ( 1.817 2.996 1.193) 3.701 1.616 ( -2.760 -3.303 -3.005) 5.250 1.616 ( 2.760 -3.303 -3.005) 5.250 1.667 ( -2.094 -1.918 0.698) 2.924 1.667 ( 2.094 -1.918 0.698) 2.924 1.768 ( -1.801 1.187 0.195) 2.166 1.768 ( 1.801 1.187 0.195) 2.166 1.800 ( -0.940 -0.155 -0.148) 0.964 1.800 ( 0.940 -0.155 -0.148) 0.964 1.837 ( -2.544 -0.886 0.190) 2.700 1.837 ( 2.544 -0.886 0.190) 2.700 1.887 ( -1.253 -3.044 -0.600) 3.346 1.887 ( 1.253 -3.044 -0.600) 3.346 1.984 ( -1.550 2.423 0.883) 3.009 1.984 ( 1.550 2.423 0.883) 3.009 2.056 ( -1.867 -1.744 -0.195) 2.562 2.056 ( 1.867 -1.744 -0.195) 2.562 2.112 ( -1.929 2.900 0.743) 3.561 2.112 ( 1.929 2.900 0.743) 3.561 2.206 ( -1.640 -0.786 2.243) 2.887 2.206 ( 1.640 -0.786 2.243) 2.887 2.311 ( -1.646 -0.745 1.924) 2.639 2.311 ( 1.646 -0.745 1.924) 2.639 2.355 ( -0.714 -1.665 0.458) 1.869 2.355 ( 0.714 -1.665 0.458) 1.869 2.418 ( -0.819 0.299 0.596) 1.056 2.418 ( 0.819 0.299 0.596) 1.056 2.450 ( -0.699 -1.408 2.157) 2.669 2.450 ( 0.699 -1.408 2.157) 2.669 2.510 ( -2.292 1.234 -1.843) 3.189 2.510 ( 2.292 1.234 -1.843) 3.189 2.540 ( -3.584 -1.014 -1.461) 4.001 2.540 ( 3.584 -1.014 -1.461) 4.001 2.718 ( -1.440 3.501 -0.075) 3.786 2.718 ( 1.440 3.501 -0.075) 3.786 2.758 ( -0.631 0.219 0.563) 0.873 2.758 ( 0.631 0.219 0.563) 0.873 2.883 ( -4.503 1.356 0.092) 4.703 2.883 ( 4.503 1.356 0.092) 4.703 2.941 ( -3.721 -3.605 -2.444) 5.728 2.941 ( 3.721 -3.605 -2.444) 5.728 3.002 ( -1.146 1.265 0.224) 1.722 3.002 ( 1.146 1.265 0.224) 1.722 3.032 ( -0.973 -1.041 -1.127) 1.817 3.032 ( 0.973 -1.041 -1.127) 1.817 3.265 ( -1.297 4.057 -1.059) 4.389 3.265 ( 1.297 4.057 -1.059) 4.389 3.319 ( -1.926 0.477 1.655) 2.584 3.319 ( 1.926 0.477 1.655) 2.584 3.331 ( -1.154 1.802 0.790) 2.281 3.331 ( 1.154 1.802 0.790) 2.281 3.373 ( -0.734 -1.682 -0.765) 1.988 3.373 ( 0.734 -1.682 -0.765) 1.988 3.472 ( -0.922 1.408 -4.026) 4.364 3.472 ( 0.922 1.408 -4.026) 4.364 3.554 ( -0.220 -4.128 -2.341) 4.751 3.554 ( 0.220 -4.128 -2.341) 4.751 3.771 ( -1.174 3.031 3.172) 4.542 3.771 ( 1.174 3.031 3.172) 4.542 3.831 ( -0.928 -0.898 1.899) 2.297 3.831 ( 0.928 -0.898 1.899) 2.297 3.976 ( -2.150 1.038 2.902) 3.758 3.976 ( 2.150 1.038 2.902) 3.758 4.085 ( -1.807 -7.605 -0.942) 7.873 4.085 ( 1.807 -7.605 -0.942) 7.873 4.304 ( -1.727 3.390 -0.558) 3.845 4.304 ( 1.727 3.390 -0.558) 3.845 4.342 ( -1.477 0.045 -0.217) 1.494 4.342 ( 1.477 0.045 -0.217) 1.494 4.589 ( -1.467 0.379 0.492) 1.593 4.589 ( 1.467 0.379 0.492) 1.593 4.625 ( -1.615 -3.078 0.003) 3.476 4.625 ( 1.615 -3.078 0.003) 3.476 4.788 ( -1.491 1.798 -0.748) 2.452 4.788 ( 1.491 1.798 -0.748) 2.452 4.820 ( -1.532 -1.033 -1.279) 2.248 4.820 ( 1.532 -1.033 -1.279) 2.248 5.088 ( -0.921 2.712 -0.012) 2.864 5.088 ( 0.921 2.712 -0.012) 2.864 5.145 ( -1.392 -2.254 1.091) 2.865 5.145 ( 1.392 -2.254 1.091) 2.865 5.391 ( -4.322 1.234 -0.758) 4.559 5.391 ( 4.322 1.234 -0.758) 4.559 5.403 ( -6.463 0.361 -1.122) 6.569 5.403 ( 6.463 0.361 -1.122) 6.569 6.305 ( -2.494 1.347 -0.925) 2.982 6.305 ( 2.494 1.347 -0.925) 2.982 6.339 ( -1.372 -1.566 -2.245) 3.062 6.339 ( 1.372 -1.566 -2.245) 3.062 ======================= Grid point 63 (25/32) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 0.000 0.000 -6.473) 6.473 0.853 ( 0.000 0.000 6.473) 6.473 0.859 ( 0.000 0.000 -1.068) 1.068 0.859 ( 0.000 0.000 1.068) 1.068 0.921 ( 0.000 0.000 -12.028) 12.028 0.921 ( 0.000 0.000 12.028) 12.028 1.096 ( 0.000 0.000 -0.580) 0.580 1.096 ( 0.000 0.000 0.580) 0.580 1.173 ( 0.000 0.000 -0.373) 0.373 1.173 ( 0.000 0.000 0.373) 0.373 1.203 ( 0.000 0.000 -9.367) 9.367 1.203 ( 0.000 0.000 9.367) 9.367 1.225 ( 0.000 0.000 -6.851) 6.851 1.225 ( 0.000 0.000 6.851) 6.851 1.345 ( 0.000 0.000 -0.434) 0.434 1.345 ( 0.000 0.000 0.434) 0.434 1.386 ( 0.000 0.000 -3.165) 3.165 1.386 ( 0.000 0.000 3.165) 3.165 1.519 ( 0.000 0.000 -2.838) 2.838 1.519 ( 0.000 0.000 2.838) 2.838 1.540 ( 0.000 0.000 -0.562) 0.562 1.540 ( 0.000 0.000 0.562) 0.562 1.643 ( 0.000 0.000 -10.678) 10.678 1.643 ( 0.000 0.000 10.678) 10.678 1.716 ( 0.000 0.000 -2.918) 2.918 1.716 ( 0.000 0.000 2.918) 2.918 1.810 ( 0.000 0.000 -5.417) 5.417 1.810 ( 0.000 0.000 5.417) 5.417 1.931 ( 0.000 0.000 -0.451) 0.451 1.931 ( 0.000 0.000 0.451) 0.451 1.937 ( 0.000 0.000 -0.560) 0.560 1.937 ( 0.000 0.000 0.560) 0.560 2.062 ( 0.000 0.000 -4.188) 4.188 2.062 ( 0.000 0.000 4.188) 4.188 2.075 ( 0.000 0.000 -1.050) 1.050 2.075 ( 0.000 0.000 1.050) 1.050 2.185 ( 0.000 0.000 -4.188) 4.188 2.185 ( 0.000 0.000 4.188) 4.188 2.227 ( 0.000 0.000 -0.016) 0.016 2.227 ( 0.000 0.000 0.016) 0.016 2.259 ( 0.000 0.000 -2.068) 2.068 2.259 ( 0.000 0.000 2.068) 2.068 2.401 ( 0.000 0.000 -1.402) 1.402 2.401 ( 0.000 0.000 1.402) 1.402 2.448 ( 0.000 0.000 -0.576) 0.576 2.448 ( 0.000 0.000 0.576) 0.576 2.461 ( 0.000 0.000 -3.000) 3.000 2.461 ( 0.000 0.000 3.000) 3.000 2.496 ( 0.000 0.000 -0.865) 0.865 2.496 ( 0.000 0.000 0.865) 0.865 2.558 ( 0.000 0.000 -6.482) 6.482 2.558 ( 0.000 0.000 6.482) 6.482 2.651 ( 0.000 0.000 -2.408) 2.408 2.651 ( 0.000 0.000 2.408) 2.408 2.882 ( 0.000 0.000 -0.336) 0.336 2.882 ( 0.000 0.000 0.336) 0.336 2.916 ( 0.000 0.000 -0.878) 0.878 2.916 ( 0.000 0.000 0.878) 0.878 2.943 ( 0.000 0.000 -0.425) 0.425 2.943 ( 0.000 0.000 0.425) 0.425 3.068 ( 0.000 0.000 -0.257) 0.257 3.068 ( 0.000 0.000 0.257) 0.257 3.101 ( 0.000 0.000 -0.085) 0.085 3.101 ( 0.000 0.000 0.085) 0.085 3.178 ( 0.000 0.000 -1.372) 1.372 3.178 ( 0.000 0.000 1.372) 1.372 3.304 ( 0.000 0.000 -0.790) 0.790 3.304 ( 0.000 0.000 0.790) 0.790 3.340 ( 0.000 0.000 -0.146) 0.146 3.340 ( 0.000 0.000 0.146) 0.146 3.392 ( 0.000 0.000 -0.718) 0.718 3.392 ( 0.000 0.000 0.718) 0.718 3.510 ( 0.000 0.000 -2.915) 2.915 3.510 ( 0.000 0.000 2.915) 2.915 3.549 ( 0.000 0.000 -3.141) 3.141 3.549 ( 0.000 0.000 3.141) 3.141 3.625 ( 0.000 0.000 -0.957) 0.957 3.625 ( 0.000 0.000 0.957) 0.957 3.761 ( 0.000 0.000 -2.174) 2.174 3.761 ( 0.000 0.000 2.174) 2.174 3.986 ( 0.000 0.000 -0.923) 0.923 3.986 ( 0.000 0.000 0.923) 0.923 4.208 ( 0.000 0.000 -6.526) 6.526 4.208 ( 0.000 0.000 6.526) 6.526 4.210 ( 0.000 0.000 -0.482) 0.482 4.210 ( 0.000 0.000 0.482) 0.482 4.296 ( 0.000 0.000 -2.692) 2.692 4.296 ( 0.000 0.000 2.692) 2.692 4.672 ( 0.000 0.000 -5.424) 5.424 4.672 ( 0.000 0.000 5.424) 5.424 4.714 ( 0.000 0.000 -1.853) 1.853 4.714 ( 0.000 0.000 1.853) 1.853 4.787 ( 0.000 0.000 -0.652) 0.652 4.787 ( 0.000 0.000 0.652) 0.652 4.851 ( 0.000 0.000 -0.627) 0.627 4.851 ( 0.000 0.000 0.627) 0.627 4.987 ( 0.000 0.000 -0.427) 0.427 4.987 ( 0.000 0.000 0.427) 0.427 5.162 ( 0.000 0.000 -0.093) 0.093 5.162 ( 0.000 0.000 0.093) 0.093 5.497 ( 0.000 0.000 -10.204) 10.204 5.497 ( 0.000 0.000 10.204) 10.204 5.615 ( 0.000 0.000 -3.946) 3.946 5.615 ( 0.000 0.000 3.946) 3.946 6.066 ( 0.000 0.000 -0.514) 0.514 6.066 ( 0.000 0.000 0.514) 0.514 6.301 ( 0.000 0.000 -0.022) 0.022 6.301 ( 0.000 0.000 0.022) 0.022 ======================= Grid point 65 (26/32) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -2.704 0.000 -5.057) 5.734 0.818 ( -2.704 0.000 5.057) 5.734 0.879 ( 2.119 0.000 -2.598) 3.353 0.879 ( 2.119 0.000 2.598) 3.353 0.955 ( 2.893 0.000 -8.038) 8.543 0.955 ( 2.893 0.000 8.038) 8.543 1.022 ( -5.791 0.000 -4.737) 7.482 1.022 ( -5.791 0.000 4.737) 7.482 1.192 ( -0.063 0.000 -5.324) 5.324 1.192 ( -0.063 0.000 5.324) 5.324 1.198 ( 0.822 0.000 -3.347) 3.446 1.198 ( 0.822 0.000 3.347) 3.446 1.207 ( -0.091 0.000 -4.611) 4.612 1.207 ( -0.091 0.000 4.611) 4.612 1.354 ( 1.069 0.000 -3.999) 4.140 1.354 ( 1.069 0.000 3.999) 4.140 1.476 ( 5.656 0.000 -1.928) 5.976 1.476 ( 5.656 0.000 1.928) 5.976 1.536 ( 1.942 0.000 -5.257) 5.604 1.536 ( 1.942 0.000 5.257) 5.604 1.541 ( 0.164 0.000 -1.538) 1.546 1.541 ( 0.164 0.000 1.538) 1.546 1.693 ( 3.570 0.000 -8.610) 9.320 1.693 ( 3.570 0.000 8.610) 9.320 1.694 ( -1.666 0.000 -2.741) 3.207 1.694 ( -1.666 0.000 2.741) 3.207 1.807 ( 0.493 0.000 -2.503) 2.551 1.807 ( 0.493 0.000 2.503) 2.551 1.907 ( -1.990 0.000 -0.776) 2.136 1.907 ( -1.990 0.000 0.776) 2.136 1.937 ( -0.557 0.000 -1.359) 1.469 1.937 ( -0.557 0.000 1.359) 1.469 2.061 ( -1.284 0.000 -4.091) 4.288 2.061 ( -1.284 0.000 4.091) 4.288 2.062 ( -0.392 0.000 -2.272) 2.306 2.062 ( -0.392 0.000 2.272) 2.306 2.176 ( -1.448 0.000 -3.511) 3.798 2.176 ( -1.448 0.000 3.511) 3.798 2.219 ( -0.702 0.000 -0.898) 1.140 2.219 ( -0.702 0.000 0.898) 1.140 2.253 ( 0.210 0.000 -2.437) 2.446 2.253 ( 0.210 0.000 2.437) 2.446 2.370 ( -1.925 0.000 -1.727) 2.586 2.370 ( -1.925 0.000 1.727) 2.586 2.450 ( -0.475 0.000 -2.051) 2.105 2.450 ( -0.475 0.000 2.051) 2.105 2.453 ( 0.501 0.000 -0.796) 0.940 2.453 ( 0.501 0.000 0.796) 0.940 2.520 ( 1.087 0.000 -2.083) 2.350 2.520 ( 1.087 0.000 2.083) 2.350 2.566 ( 0.395 0.000 -5.806) 5.819 2.566 ( 0.395 0.000 5.806) 5.819 2.664 ( 1.237 0.000 -2.089) 2.428 2.664 ( 1.237 0.000 2.089) 2.428 2.807 ( -5.362 0.000 -0.579) 5.393 2.807 ( -5.362 0.000 0.579) 5.393 2.900 ( -1.239 0.000 -2.925) 3.177 2.900 ( -1.239 0.000 2.925) 3.177 2.952 ( 0.962 0.000 -0.640) 1.156 2.952 ( 0.962 0.000 0.640) 1.156 3.054 ( -1.155 0.000 -0.413) 1.227 3.054 ( -1.155 0.000 0.413) 1.227 3.155 ( 1.241 0.000 -2.335) 2.644 3.155 ( 1.241 0.000 2.335) 2.644 3.199 ( 1.644 0.000 -1.349) 2.127 3.199 ( 1.644 0.000 1.349) 2.127 3.308 ( 0.157 0.000 -1.011) 1.023 3.308 ( 0.157 0.000 1.011) 1.023 3.314 ( -6.288 0.000 -0.281) 6.294 3.314 ( -6.288 0.000 0.281) 6.294 3.383 ( 0.278 0.000 -1.488) 1.514 3.383 ( 0.278 0.000 1.488) 1.514 3.389 ( -0.264 0.000 -0.837) 0.877 3.389 ( -0.264 0.000 0.837) 0.877 3.611 ( -1.164 0.000 -0.867) 1.451 3.611 ( -1.164 0.000 0.867) 1.451 3.669 ( 4.642 0.000 -1.846) 4.995 3.669 ( 4.642 0.000 1.846) 4.995 3.783 ( 2.072 0.000 -2.871) 3.541 3.783 ( 2.072 0.000 2.871) 3.541 3.996 ( 1.410 0.000 -1.878) 2.349 3.996 ( 1.410 0.000 1.878) 2.349 4.212 ( 0.041 0.000 -7.092) 7.092 4.212 ( 0.041 0.000 7.092) 7.092 4.213 ( 0.256 0.000 -0.734) 0.778 4.213 ( 0.256 0.000 0.734) 0.778 4.303 ( 0.721 0.000 -2.421) 2.526 4.303 ( 0.721 0.000 2.421) 2.526 4.649 ( -2.139 0.000 -4.384) 4.878 4.649 ( -2.139 0.000 4.384) 4.878 4.725 ( 1.068 0.000 -1.920) 2.197 4.725 ( 1.068 0.000 1.920) 2.197 4.760 ( -2.559 0.000 -1.949) 3.217 4.760 ( -2.559 0.000 1.949) 3.217 4.845 ( -0.650 0.000 -1.070) 1.252 4.845 ( -0.650 0.000 1.070) 1.252 4.997 ( 1.055 0.000 -0.802) 1.325 4.997 ( 1.055 0.000 0.802) 1.325 5.152 ( -0.413 0.000 -1.443) 1.501 5.152 ( -0.413 0.000 1.443) 1.501 5.469 ( -2.751 0.000 -9.025) 9.435 5.469 ( -2.751 0.000 9.025) 9.435 5.553 ( -5.529 0.000 -3.417) 6.500 5.553 ( -5.529 0.000 3.417) 6.500 6.126 ( 5.166 0.000 -1.958) 5.525 6.126 ( 5.166 0.000 1.958) 5.525 6.319 ( 1.433 0.000 -0.178) 1.444 6.319 ( 1.433 0.000 0.178) 1.444 ======================= Grid point 67 (27/32) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 0.421 0.000 -2.140) 2.181 0.790 ( 0.421 0.000 2.140) 2.181 0.917 ( -4.795 0.000 -4.477) 6.560 0.917 ( -4.795 0.000 4.477) 6.560 0.933 ( 3.054 0.000 -3.458) 4.613 0.933 ( 3.054 0.000 3.458) 4.613 1.003 ( 1.132 0.000 -4.340) 4.485 1.003 ( 1.132 0.000 4.340) 4.485 1.180 ( 0.233 0.000 -3.760) 3.767 1.180 ( 0.233 0.000 3.760) 3.767 1.213 ( 2.355 0.000 -3.238) 4.004 1.213 ( 2.355 0.000 3.238) 4.004 1.247 ( 1.225 0.000 -3.328) 3.547 1.247 ( 1.225 0.000 3.328) 3.547 1.366 ( -0.906 0.000 -2.913) 3.050 1.366 ( -0.906 0.000 2.913) 3.050 1.516 ( 0.642 0.000 -2.443) 2.526 1.516 ( 0.642 0.000 2.443) 2.526 1.551 ( 1.192 0.000 -2.542) 2.808 1.551 ( 1.192 0.000 2.542) 2.808 1.600 ( 1.597 0.000 -4.495) 4.770 1.600 ( 1.597 0.000 4.495) 4.770 1.674 ( -0.196 0.000 -1.539) 1.551 1.674 ( -0.196 0.000 1.539) 1.551 1.721 ( 0.773 0.000 -2.300) 2.427 1.721 ( 0.773 0.000 2.300) 2.427 1.829 ( -0.472 0.000 -3.217) 3.252 1.829 ( -0.472 0.000 3.217) 3.252 1.913 ( -1.429 0.000 -1.097) 1.801 1.913 ( -1.429 0.000 1.097) 1.801 1.916 ( 4.087 0.000 -3.045) 5.097 1.916 ( 4.087 0.000 3.045) 5.097 2.000 ( -5.606 0.000 -2.346) 6.077 2.000 ( -5.606 0.000 2.346) 6.077 2.039 ( -0.473 0.000 -4.149) 4.176 2.039 ( -0.473 0.000 4.149) 4.176 2.178 ( 2.048 0.000 -4.045) 4.534 2.178 ( 2.048 0.000 4.045) 4.534 2.205 ( -0.633 0.000 -1.141) 1.305 2.205 ( -0.633 0.000 1.141) 1.305 2.256 ( -0.520 0.000 -4.116) 4.148 2.256 ( -0.520 0.000 4.116) 4.148 2.356 ( 0.444 0.000 -1.375) 1.445 2.356 ( 0.444 0.000 1.375) 1.445 2.455 ( -0.275 0.000 -0.852) 0.895 2.455 ( -0.275 0.000 0.852) 0.895 2.461 ( 1.638 0.000 -1.359) 2.128 2.461 ( 1.638 0.000 1.359) 2.128 2.515 ( -1.703 0.000 -0.609) 1.809 2.515 ( -1.703 0.000 0.609) 1.809 2.562 ( -0.794 0.000 -4.386) 4.458 2.562 ( -0.794 0.000 4.386) 4.458 2.676 ( -1.291 0.000 -1.027) 1.649 2.676 ( -1.291 0.000 1.027) 1.649 2.735 ( -0.617 0.000 -1.062) 1.228 2.735 ( -0.617 0.000 1.062) 1.228 2.886 ( 0.099 0.000 -3.330) 3.332 2.886 ( 0.099 0.000 3.330) 3.332 2.978 ( 1.436 0.000 -0.891) 1.691 2.978 ( 1.436 0.000 0.891) 1.691 3.033 ( -0.922 0.000 -0.515) 1.056 3.033 ( -0.922 0.000 0.515) 1.056 3.044 ( -8.604 0.000 -2.890) 9.077 3.044 ( -8.604 0.000 2.890) 9.077 3.225 ( 0.753 0.000 -0.386) 0.846 3.225 ( 0.753 0.000 0.386) 0.846 3.269 ( 0.024 0.000 -1.961) 1.961 3.269 ( 0.024 0.000 1.961) 1.961 3.312 ( 0.626 0.000 -1.055) 1.227 3.312 ( 0.626 0.000 1.055) 1.227 3.379 ( -0.984 0.000 -0.687) 1.200 3.379 ( -0.984 0.000 0.687) 1.200 3.435 ( 2.849 0.000 -1.051) 3.036 3.435 ( 2.849 0.000 1.051) 3.036 3.591 ( -0.720 0.000 -0.555) 0.909 3.591 ( -0.720 0.000 0.555) 0.909 3.737 ( 3.028 0.000 -1.614) 3.432 3.737 ( 3.028 0.000 1.614) 3.432 3.812 ( 0.421 0.000 -3.037) 3.066 3.812 ( 0.421 0.000 3.037) 3.066 4.050 ( 3.822 0.000 -3.931) 5.482 4.050 ( 3.822 0.000 3.931) 5.482 4.194 ( -2.149 0.000 -7.479) 7.782 4.194 ( -2.149 0.000 7.479) 7.782 4.217 ( 0.108 0.000 -0.612) 0.621 4.217 ( 0.108 0.000 0.612) 0.621 4.319 ( 0.685 0.000 -1.440) 1.595 4.319 ( 0.685 0.000 1.440) 1.595 4.609 ( -1.365 0.000 -2.033) 2.448 4.609 ( -1.365 0.000 2.033) 2.448 4.704 ( -2.774 0.000 -1.616) 3.211 4.704 ( -2.774 0.000 1.616) 3.211 4.751 ( 1.429 0.000 -1.829) 2.321 4.751 ( 1.429 0.000 1.829) 2.321 4.827 ( -1.055 0.000 -1.400) 1.753 4.827 ( -1.055 0.000 1.400) 1.753 5.026 ( 1.738 0.000 -1.140) 2.078 5.026 ( 1.738 0.000 1.140) 2.078 5.165 ( 1.846 0.000 -2.434) 3.055 5.165 ( 1.846 0.000 2.434) 3.055 5.405 ( -3.297 0.000 -5.652) 6.543 5.405 ( -3.297 0.000 5.652) 6.543 5.434 ( -6.108 0.000 -3.398) 6.990 5.434 ( -6.108 0.000 3.398) 6.990 6.230 ( 4.928 0.000 -2.409) 5.486 6.230 ( 4.928 0.000 2.409) 5.486 6.336 ( -0.084 0.000 -0.657) 0.662 6.336 ( -0.084 0.000 0.657) 0.662 ======================= Grid point 69 (28/32) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( 0.000 0.000 -0.000) 0.000 0.828 ( 0.000 0.000 0.000) 0.000 0.840 ( -0.000 0.000 0.000) 0.000 0.840 ( -0.000 0.000 0.000) 0.000 0.984 ( 0.000 0.000 -0.000) 0.000 0.984 ( 0.000 0.000 0.000) 0.000 0.990 ( -0.000 0.000 -0.000) 0.000 0.990 ( -0.000 0.000 0.000) 0.000 1.201 ( 0.000 0.000 0.000) 0.000 1.201 ( 0.000 0.000 0.000) 0.000 1.245 ( -0.000 0.000 0.000) 0.000 1.245 ( 0.000 0.000 0.000) 0.000 1.263 ( 0.000 0.000 0.000) 0.000 1.263 ( 0.000 0.000 0.000) 0.000 1.326 ( 0.000 0.000 0.000) 0.000 1.326 ( 0.000 0.000 0.000) 0.000 1.533 ( 0.000 0.000 0.000) 0.000 1.533 ( 0.000 0.000 0.000) 0.000 1.575 ( -0.000 0.000 0.000) 0.000 1.575 ( 0.000 0.000 0.000) 0.000 1.592 ( -0.000 0.000 -0.000) 0.000 1.592 ( -0.000 0.000 0.000) 0.000 1.675 ( -0.000 0.000 0.000) 0.000 1.675 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 1.910 ( -0.000 0.000 -0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.914 ( 0.000 0.000 -0.000) 0.000 1.914 ( -0.000 0.000 0.000) 0.000 1.966 ( 0.000 0.000 0.000) 0.000 1.966 ( 0.000 0.000 0.000) 0.000 2.045 ( -0.000 0.000 0.000) 0.000 2.045 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.215 ( -0.000 0.000 -0.000) 0.000 2.215 ( 0.000 0.000 -0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.366 ( 0.000 0.000 -0.000) 0.000 2.366 ( 0.000 0.000 0.000) 0.000 2.454 ( 0.000 0.000 0.000) 0.000 2.454 ( 0.000 0.000 0.000) 0.000 2.481 ( -0.000 0.000 -0.000) 0.000 2.481 ( 0.000 0.000 0.000) 0.000 2.488 ( -0.000 0.000 0.000) 0.000 2.488 ( -0.000 0.000 0.000) 0.000 2.546 ( 0.000 0.000 0.000) 0.000 2.546 ( 0.000 0.000 0.000) 0.000 2.654 ( 0.000 0.000 0.000) 0.000 2.654 ( 0.000 0.000 0.000) 0.000 2.741 ( 0.000 0.000 0.000) 0.000 2.741 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 2.928 ( -0.000 0.000 -0.000) 0.000 2.928 ( 0.000 0.000 0.000) 0.000 2.996 ( -0.000 0.000 -0.000) 0.000 2.996 ( 0.000 0.000 0.000) 0.000 3.021 ( 0.000 0.000 0.000) 0.000 3.021 ( 0.000 0.000 0.000) 0.000 3.230 ( 0.000 0.000 0.000) 0.000 3.230 ( 0.000 0.000 0.000) 0.000 3.269 ( 0.000 0.000 0.000) 0.000 3.269 ( 0.000 0.000 0.000) 0.000 3.328 ( 0.000 0.000 -0.000) 0.000 3.328 ( 0.000 0.000 0.000) 0.000 3.359 ( -0.000 0.000 0.000) 0.000 3.359 ( 0.000 0.000 0.000) 0.000 3.464 ( 0.000 0.000 0.000) 0.000 3.464 ( 0.000 0.000 0.000) 0.000 3.585 ( 0.000 0.000 0.000) 0.000 3.585 ( 0.000 0.000 0.000) 0.000 3.779 ( 0.000 0.000 0.000) 0.000 3.779 ( 0.000 0.000 0.000) 0.000 3.806 ( 0.000 0.000 0.000) 0.000 3.806 ( 0.000 0.000 0.000) 0.000 4.119 ( -0.000 0.000 -0.000) 0.000 4.119 ( 0.000 0.000 0.000) 0.000 4.141 ( 0.000 0.000 -0.000) 0.000 4.141 ( 0.000 0.000 0.000) 0.000 4.218 ( 0.000 0.000 0.000) 0.000 4.218 ( 0.000 0.000 0.000) 0.000 4.326 ( 0.000 0.000 0.000) 0.000 4.326 ( 0.000 0.000 0.000) 0.000 4.599 ( 0.000 0.000 0.000) 0.000 4.599 ( 0.000 0.000 0.000) 0.000 4.672 ( 0.000 0.000 0.000) 0.000 4.672 ( 0.000 0.000 0.000) 0.000 4.769 ( 0.000 0.000 0.000) 0.000 4.769 ( 0.000 0.000 0.000) 0.000 4.813 ( -0.000 0.000 0.000) 0.000 4.813 ( 0.000 0.000 0.000) 0.000 5.048 ( 0.000 0.000 0.000) 0.000 5.048 ( -0.000 0.000 0.000) 0.000 5.198 ( -0.000 0.000 0.000) 0.000 5.198 ( 0.000 0.000 0.000) 0.000 5.358 ( 0.000 0.000 0.000) 0.000 5.358 ( 0.000 0.000 0.000) 0.000 5.367 ( 0.000 0.000 0.000) 0.000 5.367 ( 0.000 0.000 0.000) 0.000 6.297 ( -0.000 0.000 -0.000) 0.000 6.297 ( 0.000 0.000 0.000) 0.000 6.317 ( 0.000 0.000 0.000) 0.000 6.317 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 77 (29/32) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 0.000 -1.210 -1.668) 2.061 0.804 ( 0.000 -1.210 1.668) 2.061 0.909 ( 0.000 0.465 -6.036) 6.053 0.909 ( 0.000 0.465 6.036) 6.053 0.979 ( 0.000 5.393 -5.637) 7.801 0.979 ( 0.000 5.393 5.637) 7.801 1.101 ( 0.000 -3.630 -8.274) 9.036 1.101 ( 0.000 -3.630 8.274) 9.036 1.109 ( 0.000 0.606 -0.581) 0.839 1.109 ( 0.000 0.606 0.581) 0.839 1.177 ( 0.000 -3.667 -4.551) 5.845 1.177 ( 0.000 -3.667 4.551) 5.845 1.252 ( 0.000 2.224 -0.314) 2.246 1.252 ( 0.000 2.224 0.314) 2.246 1.327 ( 0.000 -1.143 -1.259) 1.701 1.327 ( 0.000 -1.143 1.259) 1.701 1.429 ( 0.000 2.727 -0.136) 2.730 1.429 ( 0.000 2.727 0.136) 2.730 1.506 ( 0.000 -0.396 -1.660) 1.706 1.506 ( 0.000 -0.396 1.660) 1.706 1.574 ( 0.000 1.742 -1.387) 2.227 1.574 ( 0.000 1.742 1.387) 2.227 1.711 ( 0.000 5.072 -7.950) 9.430 1.711 ( 0.000 5.072 7.950) 9.430 1.715 ( 0.000 -0.052 -1.754) 1.755 1.715 ( 0.000 -0.052 1.754) 1.755 1.798 ( 0.000 -0.806 -3.217) 3.317 1.798 ( 0.000 -0.806 3.217) 3.317 1.902 ( 0.000 -2.107 -1.606) 2.649 1.902 ( 0.000 -2.107 1.606) 2.649 1.932 ( 0.000 -0.624 -1.008) 1.186 1.932 ( 0.000 -0.624 1.008) 1.186 1.983 ( 0.000 -5.154 -0.437) 5.173 1.983 ( 0.000 -5.154 0.437) 5.173 2.029 ( 0.000 -4.667 -4.024) 6.162 2.029 ( 0.000 -4.667 4.024) 6.162 2.146 ( 0.000 1.456 -0.024) 1.456 2.146 ( 0.000 1.456 0.024) 1.456 2.244 ( 0.000 3.686 -3.071) 4.798 2.244 ( 0.000 3.686 3.071) 4.798 2.312 ( 0.000 -1.485 -2.680) 3.064 2.312 ( 0.000 -1.485 2.680) 3.064 2.386 ( 0.000 -2.085 -2.167) 3.007 2.386 ( 0.000 -2.085 2.167) 3.007 2.408 ( 0.000 -1.161 -0.288) 1.196 2.408 ( 0.000 -1.161 0.288) 1.196 2.474 ( 0.000 1.392 -0.024) 1.392 2.474 ( 0.000 1.392 0.024) 1.392 2.586 ( 0.000 6.783 -0.928) 6.846 2.586 ( 0.000 6.783 0.928) 6.846 2.606 ( 0.000 2.606 -2.712) 3.761 2.606 ( 0.000 2.606 2.712) 3.761 2.670 ( 0.000 0.512 -0.161) 0.537 2.670 ( 0.000 0.512 0.161) 0.537 2.819 ( 0.000 -6.091 -0.873) 6.153 2.819 ( 0.000 -6.091 0.873) 6.153 2.880 ( 0.000 -0.324 -0.124) 0.347 2.880 ( 0.000 -0.324 0.124) 0.347 2.979 ( 0.000 1.857 -0.008) 1.857 2.979 ( 0.000 1.857 0.008) 1.857 3.057 ( 0.000 -0.963 -0.254) 0.996 3.057 ( 0.000 -0.963 0.254) 0.996 3.104 ( 0.000 0.633 -0.271) 0.689 3.104 ( 0.000 0.633 0.271) 0.689 3.214 ( 0.000 1.337 -0.715) 1.516 3.214 ( 0.000 1.337 0.715) 1.516 3.288 ( 0.000 -0.374 -0.280) 0.467 3.288 ( 0.000 -0.374 0.280) 0.467 3.365 ( 0.000 -0.708 -0.372) 0.799 3.365 ( 0.000 -0.708 0.372) 0.799 3.419 ( 0.000 3.705 -0.363) 3.722 3.419 ( 0.000 3.705 0.363) 3.722 3.470 ( 0.000 -2.493 -0.704) 2.590 3.470 ( 0.000 -2.493 0.704) 2.590 3.536 ( 0.000 0.063 -0.448) 0.453 3.536 ( 0.000 0.063 0.448) 0.453 3.688 ( 0.000 2.553 -1.388) 2.906 3.688 ( 0.000 2.553 1.388) 2.906 3.800 ( 0.000 5.317 -1.830) 5.623 3.800 ( 0.000 5.317 1.830) 5.623 3.973 ( 0.000 -1.442 -0.169) 1.452 3.973 ( 0.000 -1.442 0.169) 1.452 4.023 ( 0.000 -11.734 -2.495) 11.996 4.023 ( 0.000 -11.734 2.495) 11.996 4.244 ( 0.000 0.799 -1.222) 1.460 4.244 ( 0.000 0.799 1.222) 1.460 4.294 ( 0.000 -0.170 -1.589) 1.598 4.294 ( 0.000 -0.170 1.589) 1.598 4.645 ( 0.000 -1.069 -1.835) 2.124 4.645 ( 0.000 -1.069 1.835) 2.124 4.719 ( 0.000 -1.825 -1.414) 2.309 4.719 ( 0.000 -1.825 1.414) 2.309 4.743 ( 0.000 0.607 -0.018) 0.608 4.743 ( 0.000 0.607 0.018) 0.608 4.848 ( 0.000 -0.234 -0.475) 0.529 4.848 ( 0.000 -0.234 0.475) 0.529 5.143 ( 0.000 9.382 -3.373) 9.970 5.143 ( 0.000 9.382 3.373) 9.970 5.167 ( 0.000 0.325 -0.019) 0.326 5.167 ( 0.000 0.325 0.019) 0.326 5.359 ( 0.000 -8.240 -5.792) 10.072 5.359 ( 0.000 -8.240 5.792) 10.072 5.710 ( 0.000 3.651 -0.504) 3.686 5.710 ( 0.000 3.651 0.504) 3.686 6.067 ( 0.000 0.029 -0.296) 0.297 6.067 ( 0.000 0.029 0.296) 0.297 6.298 ( 0.000 -0.149 -0.014) 0.150 6.298 ( 0.000 -0.149 0.014) 0.150 ======================= Grid point 79 (30/32) ======================= q-point: ( 0.17 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -1.569 -1.087 -2.136) 2.865 0.789 ( -1.569 -1.087 2.136) 2.865 0.900 ( -0.892 0.027 -3.013) 3.143 0.900 ( -0.892 0.027 3.013) 3.143 0.980 ( 0.087 3.059 -3.650) 4.763 0.980 ( 0.087 3.059 3.650) 4.763 1.045 ( -2.826 -0.676 -6.079) 6.738 1.045 ( -2.826 -0.676 6.079) 6.738 1.139 ( 1.494 -0.512 -0.860) 1.798 1.139 ( 1.494 -0.512 0.860) 1.798 1.184 ( 1.288 -1.570 -3.436) 3.991 1.184 ( 1.288 -1.570 3.436) 3.991 1.245 ( 0.610 1.617 -0.738) 1.879 1.245 ( 0.610 1.617 0.738) 1.879 1.361 ( 2.537 -0.016 -1.787) 3.103 1.361 ( 2.537 -0.016 1.787) 3.103 1.499 ( 3.855 1.914 -1.971) 4.734 1.499 ( 3.855 1.914 1.971) 4.734 1.527 ( 2.492 -0.417 -3.268) 4.131 1.527 ( 2.492 -0.417 3.268) 4.131 1.566 ( -0.409 1.255 -1.663) 2.123 1.566 ( -0.409 1.255 1.663) 2.123 1.683 ( -2.299 0.105 -2.459) 3.368 1.683 ( -2.299 0.105 2.459) 3.368 1.740 ( 1.650 1.962 -4.420) 5.110 1.740 ( 1.650 1.962 4.420) 5.110 1.798 ( 0.299 -0.721 -1.703) 1.873 1.798 ( 0.299 -0.721 1.703) 1.873 1.892 ( -2.095 0.492 -0.965) 2.359 1.892 ( -2.095 0.492 0.965) 2.359 1.925 ( 0.565 -2.273 -2.834) 3.677 1.925 ( 0.565 -2.273 2.834) 3.677 1.985 ( -0.035 -3.746 -2.344) 4.419 1.985 ( -0.035 -3.746 2.344) 4.419 2.052 ( 1.849 -2.333 -0.234) 2.986 2.052 ( 1.849 -2.333 0.234) 2.986 2.137 ( -0.754 -0.043 -0.724) 1.046 2.137 ( -0.754 -0.043 0.724) 1.046 2.216 ( -2.756 1.854 -3.857) 5.090 2.216 ( -2.756 1.854 3.857) 5.090 2.307 ( -0.025 -0.436 -1.993) 2.040 2.307 ( -0.025 -0.436 1.993) 2.040 2.366 ( -1.267 -0.683 -2.131) 2.572 2.366 ( -1.267 -0.683 2.131) 2.572 2.398 ( -0.689 -1.382 -0.095) 1.547 2.398 ( -0.689 -1.382 0.095) 1.547 2.480 ( 0.389 0.816 -0.662) 1.120 2.480 ( 0.389 0.816 0.662) 1.120 2.580 ( -1.559 2.549 -1.063) 3.171 2.580 ( -1.559 2.549 1.063) 3.171 2.603 ( 0.027 5.152 -2.095) 5.561 2.603 ( 0.027 5.152 2.095) 5.561 2.692 ( 1.742 0.275 -0.234) 1.779 2.692 ( 1.742 0.275 0.234) 1.779 2.788 ( -3.884 -2.455 -0.429) 4.615 2.788 ( -3.884 -2.455 0.429) 4.615 2.843 ( -0.552 -2.437 -1.340) 2.835 2.843 ( -0.552 -2.437 1.340) 2.835 2.977 ( 0.070 1.498 -0.259) 1.522 2.977 ( 0.070 1.498 0.259) 1.522 3.045 ( -0.974 -0.742 -0.309) 1.263 3.045 ( -0.974 -0.742 0.309) 1.263 3.169 ( 2.800 1.946 -0.704) 3.481 3.169 ( 2.800 1.946 0.704) 3.481 3.218 ( -1.329 -0.695 -1.039) 1.824 3.218 ( -1.329 -0.695 1.039) 1.824 3.293 ( -0.164 0.513 -1.073) 1.200 3.293 ( -0.164 0.513 1.073) 1.200 3.316 ( -2.276 -0.869 -1.615) 2.923 3.316 ( -2.276 -0.869 1.615) 2.923 3.413 ( -0.522 2.910 -0.535) 3.004 3.413 ( -0.522 2.910 0.535) 3.004 3.428 ( -1.272 2.160 -0.184) 2.514 3.428 ( -1.272 2.160 0.184) 2.514 3.527 ( -0.508 -4.399 -0.879) 4.515 3.527 ( -0.508 -4.399 0.879) 4.515 3.736 ( 2.775 2.900 -1.672) 4.348 3.736 ( 2.775 2.900 1.672) 4.348 3.824 ( 1.858 4.626 -2.040) 5.386 3.824 ( 1.858 4.626 2.040) 5.386 3.965 ( 0.333 -3.542 -1.690) 3.939 3.965 ( 0.333 -3.542 1.690) 3.939 4.047 ( 1.548 -8.804 -2.575) 9.302 4.047 ( 1.548 -8.804 2.575) 9.302 4.260 ( 1.460 1.379 -1.578) 2.554 4.260 ( 1.460 1.379 1.578) 2.554 4.302 ( 0.914 -0.191 -1.772) 2.003 4.302 ( 0.914 -0.191 1.772) 2.003 4.633 ( -1.235 -0.720 -1.896) 2.375 4.633 ( -1.235 -0.720 1.896) 2.375 4.699 ( -1.888 -2.022 -1.413) 3.107 4.699 ( -1.888 -2.022 1.413) 3.107 4.749 ( 0.553 0.727 -0.546) 1.064 4.749 ( 0.553 0.727 0.546) 1.064 4.841 ( -0.695 -0.299 -0.743) 1.061 4.841 ( -0.695 -0.299 0.743) 1.061 5.119 ( -2.004 6.472 -1.549) 6.950 5.119 ( -2.004 6.472 1.549) 6.950 5.164 ( -0.044 1.905 -2.968) 3.528 5.164 ( -0.044 1.905 2.968) 3.528 5.334 ( -1.935 -7.452 -5.146) 9.261 5.334 ( -1.935 -7.452 5.146) 9.261 5.651 ( -5.540 3.592 -0.887) 6.662 5.651 ( -5.540 3.592 0.887) 6.662 6.124 ( 5.059 -0.129 -1.043) 5.167 6.124 ( 5.059 -0.129 1.043) 5.167 6.317 ( 1.433 -0.126 -0.086) 1.441 6.317 ( 1.433 -0.126 0.086) 1.441 ======================= Grid point 81 (31/32) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 0.557 -0.981 -0.909) 1.448 0.770 ( 0.557 -0.981 0.909) 1.448 0.873 ( -2.141 -1.540 -1.629) 3.100 0.873 ( -2.141 -1.540 1.629) 3.100 0.973 ( -0.151 1.926 -2.889) 3.475 0.973 ( -0.151 1.926 2.889) 3.475 1.012 ( -1.252 -0.879 -3.390) 3.719 1.012 ( -1.252 -0.879 3.390) 3.719 1.184 ( 3.161 2.270 -1.916) 4.338 1.184 ( 3.161 2.270 1.916) 4.338 1.226 ( 2.482 -0.660 -3.510) 4.349 1.226 ( 2.482 -0.660 3.510) 4.349 1.283 ( 2.758 2.395 -2.052) 4.190 1.283 ( 2.758 2.395 2.052) 4.190 1.388 ( -0.267 1.171 -0.823) 1.456 1.388 ( -0.267 1.171 0.823) 1.456 1.510 ( -0.865 -0.186 -1.558) 1.792 1.510 ( -0.865 -0.186 1.558) 1.792 1.570 ( -0.407 -0.004 -2.631) 2.662 1.570 ( -0.407 -0.004 2.631) 2.662 1.581 ( 1.454 0.593 -2.774) 3.187 1.581 ( 1.454 0.593 2.774) 3.187 1.660 ( 0.891 -0.973 -0.922) 1.610 1.660 ( 0.891 -0.973 0.922) 1.610 1.756 ( 0.720 1.445 -0.804) 1.803 1.756 ( 0.720 1.445 0.804) 1.803 1.810 ( -0.008 -2.359 -1.264) 2.676 1.810 ( -0.008 -2.359 1.264) 2.676 1.850 ( -1.279 -0.509 -1.488) 2.027 1.850 ( -1.279 -0.509 1.488) 2.027 1.917 ( -2.271 -4.622 -1.047) 5.255 1.917 ( -2.271 -4.622 1.047) 5.255 1.996 ( 0.822 3.053 -1.143) 3.362 1.996 ( 0.822 3.053 1.143) 3.362 2.060 ( -0.601 -0.362 -2.401) 2.501 2.060 ( -0.601 -0.362 2.401) 2.501 2.119 ( -0.929 1.404 -2.749) 3.224 2.119 ( -0.929 1.404 2.749) 3.224 2.199 ( 2.007 -2.882 -2.838) 4.515 2.199 ( 2.007 -2.882 2.838) 4.515 2.318 ( 0.961 0.792 -0.973) 1.580 2.318 ( 0.961 0.792 0.973) 1.580 2.353 ( -0.328 -0.237 -1.463) 1.518 2.353 ( -0.328 -0.237 1.463) 1.518 2.401 ( 1.193 -0.255 -0.728) 1.421 2.401 ( 1.193 -0.255 0.728) 1.421 2.483 ( -0.062 -0.715 -0.104) 0.725 2.483 ( -0.062 -0.715 0.104) 0.725 2.530 ( -3.156 0.613 -1.097) 3.397 2.530 ( -3.156 0.613 1.097) 3.397 2.579 ( -3.068 2.250 -1.565) 4.114 2.579 ( -3.068 2.250 1.565) 4.114 2.708 ( 0.045 1.855 -0.639) 1.962 2.708 ( 0.045 1.855 0.639) 1.962 2.751 ( 0.782 0.339 -0.776) 1.153 2.751 ( 0.782 0.339 0.776) 1.153 2.849 ( 0.887 -2.018 -2.017) 2.988 2.849 ( 0.887 -2.018 2.017) 2.988 2.988 ( 0.941 0.592 -0.528) 1.230 2.988 ( 0.941 0.592 0.528) 1.230 3.019 ( -3.304 -0.405 -0.323) 3.344 3.019 ( -3.304 -0.405 0.323) 3.344 3.053 ( -6.904 -0.105 -0.714) 6.942 3.053 ( -6.904 -0.105 0.714) 6.942 3.238 ( 1.306 3.165 -0.747) 3.505 3.238 ( 1.306 3.165 0.747) 3.505 3.316 ( 1.531 0.433 -1.538) 2.213 3.316 ( 1.531 0.433 1.538) 2.213 3.331 ( 1.640 -0.490 -0.375) 1.752 3.331 ( 1.640 -0.490 0.375) 1.752 3.398 ( -0.766 1.688 -1.479) 2.372 3.398 ( -0.766 1.688 1.479) 2.372 3.415 ( -0.792 1.227 -2.285) 2.712 3.415 ( -0.792 1.227 2.285) 2.712 3.525 ( 0.222 -4.869 -0.138) 4.876 3.525 ( 0.222 -4.869 0.138) 4.876 3.783 ( 2.331 3.211 -1.524) 4.250 3.783 ( 2.331 3.211 1.524) 4.250 3.843 ( 0.104 2.345 -1.848) 2.987 3.843 ( 0.104 2.345 1.848) 2.987 3.998 ( 2.524 -3.508 -2.686) 5.088 3.998 ( 2.524 -3.508 2.686) 5.088 4.064 ( -0.015 -6.730 -2.963) 7.353 4.064 ( -0.015 -6.730 2.963) 7.353 4.287 ( 1.016 3.067 -1.424) 3.531 4.287 ( 1.016 3.067 1.424) 3.531 4.326 ( 1.265 -0.150 -1.356) 1.860 4.326 ( 1.265 -0.150 1.356) 1.860 4.605 ( -1.243 -0.186 -1.332) 1.832 4.605 ( -1.243 -0.186 1.332) 1.832 4.655 ( -2.397 -2.450 -1.255) 3.650 4.655 ( -2.397 -2.450 1.255) 3.650 4.764 ( 1.045 0.738 -0.870) 1.547 4.764 ( 1.045 0.738 0.870) 1.547 4.822 ( -1.180 -0.484 -0.943) 1.586 4.822 ( -1.180 -0.484 0.943) 1.586 5.090 ( -0.671 3.996 -0.639) 4.102 5.090 ( -0.671 3.996 0.639) 4.102 5.165 ( -0.181 -0.506 -1.970) 2.042 5.165 ( -0.181 -0.506 1.970) 2.042 5.316 ( 0.941 -3.220 -2.389) 4.118 5.316 ( 0.941 -3.220 2.389) 4.118 5.520 ( -7.374 2.894 -1.114) 7.999 5.520 ( -7.374 2.894 1.114) 7.999 6.227 ( 4.993 -0.126 -1.250) 5.149 6.227 ( 4.993 -0.126 1.250) 5.149 6.333 ( -0.137 -0.161 -0.313) 0.377 6.333 ( -0.137 -0.161 0.313) 0.377 ======================= Grid point 83 (32/32) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( -0.000 -0.677 -0.000) 0.677 0.811 ( 0.000 -0.677 0.000) 0.677 0.820 ( -0.000 -1.284 0.000) 1.284 0.820 ( 0.000 -1.284 0.000) 1.284 0.983 ( 0.000 -0.091 -0.000) 0.091 0.983 ( 0.000 -0.091 0.000) 0.091 0.988 ( -0.000 -0.415 -0.000) 0.415 0.988 ( -0.000 -0.415 0.000) 0.415 1.229 ( 0.000 2.185 0.000) 2.185 1.229 ( 0.000 2.185 0.000) 2.185 1.254 ( 0.000 0.094 0.000) 0.094 1.254 ( 0.000 0.094 0.000) 0.094 1.323 ( 0.000 4.692 0.000) 4.692 1.323 ( -0.000 4.692 0.000) 4.692 1.366 ( 0.000 2.062 -0.000) 2.062 1.366 ( 0.000 2.062 0.000) 2.062 1.505 ( 0.000 -1.659 0.000) 1.659 1.505 ( 0.000 -1.659 0.000) 1.659 1.539 ( -0.000 -3.670 -0.000) 3.670 1.539 ( -0.000 -3.670 0.000) 3.670 1.610 ( -0.000 3.450 0.000) 3.450 1.610 ( 0.000 3.450 0.000) 3.450 1.676 ( -0.000 -0.960 0.000) 0.960 1.676 ( 0.000 -0.960 0.000) 0.960 1.778 ( -0.000 1.960 0.000) 1.960 1.778 ( 0.000 1.960 0.000) 1.960 1.791 ( 0.000 -2.266 -0.000) 2.266 1.791 ( 0.000 -2.266 -0.000) 2.266 1.848 ( 0.000 -3.060 0.000) 3.060 1.848 ( 0.000 -3.060 0.000) 3.060 1.875 ( 0.000 -2.560 0.000) 2.560 1.875 ( 0.000 -2.560 0.000) 2.560 1.999 ( 0.000 2.045 0.000) 2.045 1.999 ( 0.000 2.045 0.000) 2.045 2.047 ( 0.000 -2.721 0.000) 2.721 2.047 ( 0.000 -2.721 0.000) 2.721 2.129 ( 0.000 4.315 0.000) 4.315 2.129 ( 0.000 4.315 0.000) 4.315 2.229 ( 0.000 -2.345 0.000) 2.345 2.229 ( 0.000 -2.345 0.000) 2.345 2.338 ( -0.000 1.298 -0.000) 1.298 2.338 ( 0.000 1.298 -0.000) 1.298 2.341 ( -0.000 -1.539 0.000) 1.539 2.341 ( 0.000 -1.539 0.000) 1.539 2.420 ( 0.000 1.866 0.000) 1.866 2.420 ( 0.000 1.866 0.000) 1.866 2.481 ( -0.000 -1.149 0.000) 1.149 2.481 ( 0.000 -1.149 0.000) 1.149 2.509 ( 0.000 -1.121 -0.000) 1.121 2.509 ( 0.000 -1.121 0.000) 1.121 2.513 ( -0.000 0.098 -0.000) 0.098 2.513 ( -0.000 0.098 0.000) 0.098 2.717 ( 0.000 4.390 0.000) 4.390 2.717 ( 0.000 4.390 0.000) 4.390 2.763 ( 0.000 0.563 0.000) 0.563 2.763 ( 0.000 0.563 0.000) 0.563 2.893 ( -0.000 -1.089 0.000) 1.089 2.893 ( 0.000 -1.089 0.000) 1.089 2.900 ( -0.000 -1.704 -0.000) 1.704 2.900 ( 0.000 -1.704 -0.000) 1.704 3.006 ( -0.000 0.560 -0.000) 0.560 3.006 ( 0.000 0.560 0.000) 0.560 3.018 ( 0.000 -0.588 0.000) 0.588 3.018 ( 0.000 -0.588 0.000) 0.588 3.250 ( 0.000 4.459 0.000) 4.459 3.250 ( 0.000 4.459 0.000) 4.459 3.336 ( 0.000 1.738 -0.000) 1.738 3.336 ( 0.000 1.738 0.000) 1.738 3.345 ( -0.000 -1.852 0.000) 1.852 3.345 ( -0.000 -1.852 0.000) 1.852 3.395 ( 0.000 6.935 -0.000) 6.935 3.395 ( 0.000 6.935 0.000) 6.935 3.398 ( 0.000 -5.029 -0.000) 5.029 3.398 ( -0.000 -5.029 0.000) 5.029 3.528 ( 0.000 -4.875 0.000) 4.875 3.528 ( 0.000 -4.875 0.000) 4.875 3.815 ( 0.000 3.037 0.000) 3.037 3.815 ( 0.000 3.037 0.000) 3.037 3.838 ( 0.000 1.784 0.000) 1.784 3.838 ( 0.000 1.784 0.000) 1.784 4.035 ( 0.000 -4.001 -0.000) 4.001 4.035 ( 0.000 -4.001 0.000) 4.001 4.052 ( 0.000 -5.668 -0.000) 5.668 4.052 ( 0.000 -5.668 0.000) 5.668 4.297 ( 0.000 4.081 0.000) 4.081 4.297 ( 0.000 4.081 0.000) 4.081 4.340 ( 0.000 0.127 0.000) 0.127 4.340 ( 0.000 0.127 0.000) 0.127 4.595 ( 0.000 0.026 0.000) 0.026 4.595 ( 0.000 0.026 0.000) 0.026 4.625 ( 0.000 -2.866 0.000) 2.866 4.625 ( 0.000 -2.866 0.000) 2.866 4.781 ( 0.000 1.003 0.000) 1.003 4.781 ( 0.000 1.003 0.000) 1.003 4.804 ( 0.000 -0.957 0.000) 0.957 4.804 ( 0.000 -0.957 0.000) 0.957 5.088 ( 0.000 3.148 0.000) 3.148 5.088 ( -0.000 3.148 0.000) 3.148 5.158 ( 0.000 -3.114 0.000) 3.114 5.158 ( 0.000 -3.114 0.000) 3.114 5.383 ( -0.000 1.480 -0.000) 1.480 5.383 ( 0.000 1.480 0.000) 1.480 5.389 ( -0.000 1.018 0.000) 1.018 5.389 ( 0.000 1.018 0.000) 1.018 6.300 ( 0.000 0.285 0.000) 0.285 6.300 ( 0.000 0.285 0.000) 0.285 6.310 ( 0.000 -0.557 0.000) 0.557 6.310 ( 0.000 -0.557 0.000) 0.557 =================== 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 3/11664 10.0 32.086 20.688 40.815 0.000 0.000 0.000 3/11664 20.0 5.719 3.957 7.266 0.000 0.000 0.000 3/11664 30.0 2.431 1.725 3.040 0.000 0.000 0.000 3/11664 40.0 1.455 1.052 1.801 0.000 0.000 0.000 3/11664 50.0 1.030 0.754 1.263 0.000 0.000 0.000 3/11664 60.0 0.800 0.591 0.973 0.000 0.000 0.000 3/11664 70.0 0.657 0.488 0.794 0.000 0.000 0.000 3/11664 80.0 0.559 0.417 0.672 0.000 0.000 0.000 3/11664 90.0 0.488 0.365 0.584 0.000 0.000 0.000 3/11664 100.0 0.434 0.325 0.517 0.000 0.000 0.000 3/11664 110.0 0.392 0.293 0.464 0.000 0.000 0.000 3/11664 120.0 0.357 0.268 0.422 0.000 0.000 0.000 3/11664 130.0 0.328 0.246 0.386 0.000 0.000 0.000 3/11664 140.0 0.303 0.228 0.357 0.000 0.000 0.000 3/11664 150.0 0.283 0.212 0.332 0.000 0.000 0.000 3/11664 160.0 0.264 0.199 0.310 0.000 0.000 0.000 3/11664 170.0 0.248 0.187 0.291 0.000 0.000 0.000 3/11664 180.0 0.234 0.176 0.274 0.000 0.000 0.000 3/11664 190.0 0.222 0.167 0.259 0.000 0.000 0.000 3/11664 200.0 0.211 0.158 0.246 0.000 0.000 0.000 3/11664 210.0 0.200 0.151 0.233 0.000 0.000 0.000 3/11664 220.0 0.191 0.144 0.223 0.000 0.000 0.000 3/11664 230.0 0.183 0.137 0.213 0.000 0.000 0.000 3/11664 240.0 0.175 0.132 0.204 0.000 0.000 0.000 3/11664 250.0 0.168 0.126 0.195 0.000 0.000 0.000 3/11664 260.0 0.162 0.121 0.188 0.000 0.000 0.000 3/11664 270.0 0.155 0.117 0.181 0.000 0.000 0.000 3/11664 280.0 0.150 0.113 0.174 0.000 0.000 0.000 3/11664 290.0 0.145 0.109 0.168 0.000 0.000 0.000 3/11664 300.0 0.140 0.105 0.162 0.000 0.000 0.000 3/11664 310.0 0.135 0.102 0.157 0.000 0.000 0.000 3/11664 320.0 0.131 0.098 0.152 0.000 0.000 0.000 3/11664 330.0 0.127 0.095 0.147 0.000 0.000 0.000 3/11664 340.0 0.123 0.093 0.143 0.000 0.000 0.000 3/11664 350.0 0.120 0.090 0.139 0.000 0.000 0.000 3/11664 360.0 0.116 0.088 0.135 0.000 0.000 0.000 3/11664 370.0 0.113 0.085 0.131 0.000 0.000 0.000 3/11664 380.0 0.110 0.083 0.128 0.000 0.000 0.000 3/11664 390.0 0.108 0.081 0.124 0.000 0.000 0.000 3/11664 400.0 0.105 0.079 0.121 0.000 0.000 0.000 3/11664 410.0 0.102 0.077 0.118 0.000 0.000 0.000 3/11664 420.0 0.100 0.075 0.116 0.000 0.000 0.000 3/11664 430.0 0.097 0.073 0.113 0.000 0.000 0.000 3/11664 440.0 0.095 0.072 0.110 0.000 0.000 0.000 3/11664 450.0 0.093 0.070 0.108 0.000 0.000 0.000 3/11664 460.0 0.091 0.068 0.105 0.000 0.000 0.000 3/11664 470.0 0.089 0.067 0.103 0.000 0.000 0.000 3/11664 480.0 0.087 0.066 0.101 0.000 0.000 0.000 3/11664 490.0 0.086 0.064 0.099 0.000 0.000 0.000 3/11664 500.0 0.084 0.063 0.097 0.000 0.000 0.000 3/11664 510.0 0.082 0.062 0.095 0.000 0.000 0.000 3/11664 520.0 0.081 0.061 0.093 0.000 0.000 0.000 3/11664 530.0 0.079 0.059 0.091 0.000 0.000 0.000 3/11664 540.0 0.078 0.058 0.090 0.000 0.000 0.000 3/11664 550.0 0.076 0.057 0.088 0.000 0.000 0.000 3/11664 560.0 0.075 0.056 0.087 0.000 0.000 0.000 3/11664 570.0 0.074 0.055 0.085 0.000 0.000 0.000 3/11664 580.0 0.072 0.054 0.084 0.000 0.000 0.000 3/11664 590.0 0.071 0.053 0.082 0.000 0.000 0.000 3/11664 600.0 0.070 0.052 0.081 0.000 0.000 0.000 3/11664 610.0 0.069 0.052 0.079 0.000 0.000 0.000 3/11664 620.0 0.068 0.051 0.078 0.000 0.000 0.000 3/11664 630.0 0.067 0.050 0.077 0.000 0.000 0.000 3/11664 640.0 0.065 0.049 0.076 0.000 0.000 0.000 3/11664 650.0 0.064 0.048 0.075 0.000 0.000 0.000 3/11664 660.0 0.064 0.048 0.073 0.000 0.000 0.000 3/11664 670.0 0.063 0.047 0.072 0.000 0.000 0.000 3/11664 680.0 0.062 0.046 0.071 0.000 0.000 0.000 3/11664 690.0 0.061 0.046 0.070 0.000 0.000 0.000 3/11664 700.0 0.060 0.045 0.069 0.000 0.000 0.000 3/11664 710.0 0.059 0.044 0.068 0.000 0.000 0.000 3/11664 720.0 0.058 0.044 0.067 0.000 0.000 0.000 3/11664 730.0 0.057 0.043 0.066 0.000 0.000 0.000 3/11664 740.0 0.057 0.043 0.065 0.000 0.000 0.000 3/11664 750.0 0.056 0.042 0.065 0.000 0.000 0.000 3/11664 760.0 0.055 0.041 0.064 0.000 0.000 0.000 3/11664 770.0 0.054 0.041 0.063 0.000 0.000 0.000 3/11664 780.0 0.054 0.040 0.062 0.000 0.000 0.000 3/11664 790.0 0.053 0.040 0.061 0.000 0.000 0.000 3/11664 800.0 0.052 0.039 0.061 0.000 0.000 0.000 3/11664 810.0 0.052 0.039 0.060 0.000 0.000 0.000 3/11664 820.0 0.051 0.038 0.059 0.000 0.000 0.000 3/11664 830.0 0.051 0.038 0.058 0.000 0.000 0.000 3/11664 840.0 0.050 0.037 0.058 0.000 0.000 0.000 3/11664 850.0 0.049 0.037 0.057 0.000 0.000 0.000 3/11664 860.0 0.049 0.037 0.056 0.000 0.000 0.000 3/11664 870.0 0.048 0.036 0.056 0.000 0.000 0.000 3/11664 880.0 0.048 0.036 0.055 0.000 0.000 0.000 3/11664 890.0 0.047 0.035 0.054 0.000 0.000 0.000 3/11664 900.0 0.047 0.035 0.054 0.000 0.000 0.000 3/11664 910.0 0.046 0.035 0.053 0.000 0.000 0.000 3/11664 920.0 0.046 0.034 0.053 0.000 0.000 0.000 3/11664 930.0 0.045 0.034 0.052 0.000 0.000 0.000 3/11664 940.0 0.045 0.034 0.052 0.000 0.000 0.000 3/11664 950.0 0.044 0.033 0.051 0.000 0.000 0.000 3/11664 960.0 0.044 0.033 0.050 0.000 0.000 0.000 3/11664 970.0 0.043 0.032 0.050 0.000 0.000 0.000 3/11664 980.0 0.043 0.032 0.049 0.000 0.000 0.000 3/11664 990.0 0.042 0.032 0.049 0.000 0.000 0.000 3/11664 1000.0 0.042 0.032 0.048 0.000 0.000 0.000 3/11664 Thermal conductivity related properties were written into "kappa-m636.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:31:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|