----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:37:03]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.157463240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.047821980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.000272620000000 Atomic positions (fractional): *1 Cl 0.33299085583166 0.01834855942175 0.79624172471978 35.453 2 Cl 0.16700914416834 0.98165144057825 0.29624172471978 35.453 3 Cl 0.66700914416834 0.51834855942175 0.20375827528022 35.453 4 Cl 0.83299085583166 0.48165144057825 0.70375827528022 35.453 5 Cl 0.66700914416834 0.98165144057825 0.20375827528022 35.453 6 Cl 0.83299085583166 0.01834855942175 0.70375827528022 35.453 7 Cl 0.33299085583166 0.48165144057825 0.79624172471978 35.453 8 Cl 0.16700914416834 0.51834855942175 0.29624172471978 35.453 *9 Cl 0.91655515500849 0.75000000000000 0.29932614967204 35.453 10 Cl 0.58344484499151 0.25000000000000 0.79932614967203 35.453 11 Cl 0.08344484499151 0.25000000000000 0.70067385032797 35.453 12 Cl 0.41655515500849 0.75000000000000 0.20067385032797 35.453 *13 As 0.08418109403409 0.75000000000000 0.85181812664769 74.922 14 As 0.41581890596591 0.25000000000000 0.35181812664769 74.922 15 As 0.91581890596591 0.25000000000000 0.14818187335231 74.922 16 As 0.58418109403409 0.75000000000000 0.64818187335231 74.922 *17 Cd 0.76226751145892 0.75000000000000 0.50893237799226 112.411 18 Cd 0.73773248854108 0.25000000000000 0.00893237799226 112.411 19 Cd 0.23773248854109 0.25000000000000 0.49106762200774 112.411 20 Cd 0.26226751145892 0.75000000000000 0.99106762200774 112.411 *21 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 22 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 23 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 24 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 *25 Cd 0.58638999287368 0.75000000000000 0.00749421096400 112.411 26 Cd 0.91361000712632 0.25000000000000 0.50749421096400 112.411 27 Cd 0.41361000712632 0.25000000000000 0.99250578903600 112.411 28 Cd 0.08638999287368 0.75000000000000 0.49250578903600 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.157463240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.047821980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.000272620000000 Atomic positions (fractional): *1 Cl 0.33299085583166 0.01834855942175 0.79624172471978 35.453 > 1 2 Cl 0.16700914416834 0.98165144057825 0.29624172471978 35.453 > 2 3 Cl 0.66700914416834 0.51834855942175 0.20375827528022 35.453 > 3 4 Cl 0.83299085583166 0.48165144057825 0.70375827528022 35.453 > 4 5 Cl 0.66700914416834 0.98165144057825 0.20375827528022 35.453 > 5 6 Cl 0.83299085583166 0.01834855942175 0.70375827528022 35.453 > 6 7 Cl 0.33299085583166 0.48165144057825 0.79624172471978 35.453 > 7 8 Cl 0.16700914416834 0.51834855942175 0.29624172471978 35.453 > 8 *9 Cl 0.91655515500849 0.75000000000000 0.29932614967204 35.453 > 9 10 Cl 0.58344484499151 0.25000000000000 0.79932614967203 35.453 > 10 11 Cl 0.08344484499151 0.25000000000000 0.70067385032797 35.453 > 11 12 Cl 0.41655515500849 0.75000000000000 0.20067385032797 35.453 > 12 *13 As 0.08418109403409 0.75000000000000 0.85181812664769 74.922 > 13 14 As 0.41581890596591 0.25000000000000 0.35181812664769 74.922 > 14 15 As 0.91581890596591 0.25000000000000 0.14818187335231 74.922 > 15 16 As 0.58418109403409 0.75000000000000 0.64818187335231 74.922 > 16 *17 Cd 0.76226751145892 0.75000000000000 0.50893237799226 112.411 > 17 18 Cd 0.73773248854108 0.25000000000000 0.00893237799226 112.411 > 18 19 Cd 0.23773248854109 0.25000000000000 0.49106762200774 112.411 > 19 20 Cd 0.26226751145892 0.75000000000000 0.99106762200774 112.411 > 20 *21 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 21 22 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 22 23 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 23 24 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 24 *25 Cd 0.58638999287368 0.75000000000000 0.00749421096400 112.411 > 25 26 Cd 0.91361000712632 0.25000000000000 0.50749421096400 112.411 > 26 27 Cd 0.41361000712632 0.25000000000000 0.99250578903600 112.411 > 27 28 Cd 0.08638999287368 0.75000000000000 0.49250578903600 112.411 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.157463240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.095643960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.000545239999999 Atomic positions (fractional): *1 Cl 0.33299085583166 0.00917427971088 0.39812086235989 35.453 > 1 2 Cl 0.33299085583166 0.50917427971088 0.39812086235989 35.453 > 1 3 Cl 0.33299085583166 0.00917427971088 0.89812086235989 35.453 > 1 4 Cl 0.33299085583166 0.50917427971088 0.89812086235989 35.453 > 1 5 Cl 0.16700914416834 0.49082572028912 0.14812086235989 35.453 > 2 6 Cl 0.16700914416834 0.99082572028912 0.14812086235989 35.453 > 2 7 Cl 0.16700914416834 0.49082572028912 0.64812086235989 35.453 > 2 8 Cl 0.16700914416834 0.99082572028912 0.64812086235989 35.453 > 2 9 Cl 0.66700914416834 0.25917427971088 0.10187913764011 35.453 > 3 10 Cl 0.66700914416834 0.75917427971088 0.10187913764011 35.453 > 3 11 Cl 0.66700914416834 0.25917427971088 0.60187913764011 35.453 > 3 12 Cl 0.66700914416834 0.75917427971088 0.60187913764011 35.453 > 3 13 Cl 0.83299085583166 0.24082572028912 0.35187913764011 35.453 > 4 14 Cl 0.83299085583166 0.74082572028912 0.35187913764011 35.453 > 4 15 Cl 0.83299085583166 0.24082572028912 0.85187913764011 35.453 > 4 16 Cl 0.83299085583166 0.74082572028912 0.85187913764011 35.453 > 4 17 Cl 0.66700914416834 0.49082572028912 0.10187913764011 35.453 > 5 18 Cl 0.66700914416834 0.99082572028912 0.10187913764011 35.453 > 5 19 Cl 0.66700914416834 0.49082572028912 0.60187913764011 35.453 > 5 20 Cl 0.66700914416834 0.99082572028912 0.60187913764011 35.453 > 5 21 Cl 0.83299085583166 0.00917427971088 0.35187913764011 35.453 > 6 22 Cl 0.83299085583166 0.50917427971088 0.35187913764011 35.453 > 6 23 Cl 0.83299085583166 0.00917427971088 0.85187913764011 35.453 > 6 24 Cl 0.83299085583166 0.50917427971088 0.85187913764011 35.453 > 6 25 Cl 0.33299085583166 0.24082572028912 0.39812086235989 35.453 > 7 26 Cl 0.33299085583166 0.74082572028912 0.39812086235989 35.453 > 7 27 Cl 0.33299085583166 0.24082572028912 0.89812086235989 35.453 > 7 28 Cl 0.33299085583166 0.74082572028912 0.89812086235989 35.453 > 7 29 Cl 0.16700914416834 0.25917427971088 0.14812086235989 35.453 > 8 30 Cl 0.16700914416834 0.75917427971088 0.14812086235989 35.453 > 8 31 Cl 0.16700914416834 0.25917427971088 0.64812086235989 35.453 > 8 32 Cl 0.16700914416834 0.75917427971088 0.64812086235989 35.453 > 8 *33 Cl 0.91655515500849 0.37500000000000 0.14966307483602 35.453 > 9 34 Cl 0.91655515500849 0.87500000000000 0.14966307483602 35.453 > 9 35 Cl 0.91655515500849 0.37500000000000 0.64966307483602 35.453 > 9 36 Cl 0.91655515500849 0.87500000000000 0.64966307483602 35.453 > 9 37 Cl 0.58344484499151 0.12500000000000 0.39966307483602 35.453 > 10 38 Cl 0.58344484499151 0.62500000000000 0.39966307483602 35.453 > 10 39 Cl 0.58344484499151 0.12500000000000 0.89966307483602 35.453 > 10 40 Cl 0.58344484499151 0.62500000000000 0.89966307483602 35.453 > 10 41 Cl 0.08344484499151 0.12500000000000 0.35033692516398 35.453 > 11 42 Cl 0.08344484499151 0.62500000000000 0.35033692516398 35.453 > 11 43 Cl 0.08344484499151 0.12500000000000 0.85033692516398 35.453 > 11 44 Cl 0.08344484499151 0.62500000000000 0.85033692516398 35.453 > 11 45 Cl 0.41655515500849 0.37500000000000 0.10033692516398 35.453 > 12 46 Cl 0.41655515500849 0.87500000000000 0.10033692516398 35.453 > 12 47 Cl 0.41655515500849 0.37500000000000 0.60033692516398 35.453 > 12 48 Cl 0.41655515500849 0.87500000000000 0.60033692516398 35.453 > 12 *49 As 0.08418109403409 0.37500000000000 0.42590906332384 74.922 > 13 50 As 0.08418109403409 0.87500000000000 0.42590906332384 74.922 > 13 51 As 0.08418109403409 0.37500000000000 0.92590906332384 74.922 > 13 52 As 0.08418109403409 0.87500000000000 0.92590906332384 74.922 > 13 53 As 0.41581890596591 0.12500000000000 0.17590906332384 74.922 > 14 54 As 0.41581890596591 0.62500000000000 0.17590906332384 74.922 > 14 55 As 0.41581890596591 0.12500000000000 0.67590906332384 74.922 > 14 56 As 0.41581890596591 0.62500000000000 0.67590906332384 74.922 > 14 57 As 0.91581890596591 0.12500000000000 0.07409093667616 74.922 > 15 58 As 0.91581890596591 0.62500000000000 0.07409093667616 74.922 > 15 59 As 0.91581890596591 0.12500000000000 0.57409093667616 74.922 > 15 60 As 0.91581890596591 0.62500000000000 0.57409093667616 74.922 > 15 61 As 0.58418109403409 0.37500000000000 0.32409093667616 74.922 > 16 62 As 0.58418109403409 0.87500000000000 0.32409093667616 74.922 > 16 63 As 0.58418109403409 0.37500000000000 0.82409093667616 74.922 > 16 64 As 0.58418109403409 0.87500000000000 0.82409093667616 74.922 > 16 *65 Cd 0.76226751145892 0.37500000000000 0.25446618899613 112.411 > 17 66 Cd 0.76226751145892 0.87500000000000 0.25446618899613 112.411 > 17 67 Cd 0.76226751145892 0.37500000000000 0.75446618899613 112.411 > 17 68 Cd 0.76226751145892 0.87500000000000 0.75446618899613 112.411 > 17 69 Cd 0.73773248854108 0.12500000000000 0.00446618899613 112.411 > 18 70 Cd 0.73773248854108 0.62500000000000 0.00446618899613 112.411 > 18 71 Cd 0.73773248854108 0.12500000000000 0.50446618899613 112.411 > 18 72 Cd 0.73773248854108 0.62500000000000 0.50446618899613 112.411 > 18 73 Cd 0.23773248854109 0.12500000000000 0.24553381100387 112.411 > 19 74 Cd 0.23773248854109 0.62500000000000 0.24553381100387 112.411 > 19 75 Cd 0.23773248854109 0.12500000000000 0.74553381100387 112.411 > 19 76 Cd 0.23773248854109 0.62500000000000 0.74553381100387 112.411 > 19 77 Cd 0.26226751145892 0.37500000000000 0.49553381100387 112.411 > 20 78 Cd 0.26226751145892 0.87500000000000 0.49553381100387 112.411 > 20 79 Cd 0.26226751145892 0.37500000000000 0.99553381100387 112.411 > 20 80 Cd 0.26226751145892 0.87500000000000 0.99553381100387 112.411 > 20 *81 Cd 0.50000000000000 0.25000000000000 0.25000000000000 112.411 > 21 82 Cd 0.50000000000000 0.75000000000000 0.25000000000000 112.411 > 21 83 Cd 0.50000000000000 0.25000000000000 0.75000000000000 112.411 > 21 84 Cd 0.50000000000000 0.75000000000000 0.75000000000000 112.411 > 21 85 Cd 0.00000000000000 0.25000000000000 0.00000000000000 112.411 > 22 86 Cd 0.00000000000000 0.75000000000000 0.00000000000000 112.411 > 22 87 Cd 0.00000000000000 0.25000000000000 0.50000000000000 112.411 > 22 88 Cd 0.00000000000000 0.75000000000000 0.50000000000000 112.411 > 22 89 Cd 0.50000000000000 0.00000000000000 0.25000000000000 112.411 > 23 90 Cd 0.50000000000000 0.50000000000000 0.25000000000000 112.411 > 23 91 Cd 0.50000000000000 0.00000000000000 0.75000000000000 112.411 > 23 92 Cd 0.50000000000000 0.50000000000000 0.75000000000000 112.411 > 23 93 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 24 94 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 24 95 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 24 96 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 24 *97 Cd 0.58638999287368 0.37500000000000 0.00374710548200 112.411 > 25 98 Cd 0.58638999287368 0.87500000000000 0.00374710548200 112.411 > 25 99 Cd 0.58638999287368 0.37500000000000 0.50374710548200 112.411 > 25 100 Cd 0.58638999287368 0.87500000000000 0.50374710548200 112.411 > 25 101 Cd 0.91361000712632 0.12500000000000 0.25374710548200 112.411 > 26 102 Cd 0.91361000712632 0.62500000000000 0.25374710548200 112.411 > 26 103 Cd 0.91361000712632 0.12500000000000 0.75374710548200 112.411 > 26 104 Cd 0.91361000712632 0.62500000000000 0.75374710548200 112.411 > 26 105 Cd 0.41361000712632 0.12500000000000 0.49625289451800 112.411 > 27 106 Cd 0.41361000712632 0.62500000000000 0.49625289451800 112.411 > 27 107 Cd 0.41361000712632 0.12500000000000 0.99625289451800 112.411 > 27 108 Cd 0.41361000712632 0.62500000000000 0.99625289451800 112.411 > 27 109 Cd 0.08638999287368 0.37500000000000 0.24625289451800 112.411 > 28 110 Cd 0.08638999287368 0.87500000000000 0.24625289451800 112.411 > 28 111 Cd 0.08638999287368 0.37500000000000 0.74625289451800 112.411 > 28 112 Cd 0.08638999287368 0.87500000000000 0.74625289451800 112.411 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2648993 0.0000000 0.0000000 0.0000000 5.7331622 0.0000000 0.0000000 0.0000000 5.4911714 -------------------------- Born effective charges -------------------------- 1 Cl -1.3662797 -0.5922388 0.2173365 -0.4222178 -1.9150765 0.1415636 0.0324493 0.0780154 -1.7963691 2 Cl -1.3662797 -0.5922388 -0.2173365 -0.4222178 -1.9150765 -0.1415636 -0.0324493 -0.0780154 -1.7963691 3 Cl -1.3662797 0.5922388 0.2173365 0.4222178 -1.9150765 -0.1415636 0.0324493 -0.0780154 -1.7963691 4 Cl -1.3662797 0.5922388 -0.2173365 0.4222178 -1.9150765 0.1415636 -0.0324493 0.0780154 -1.7963691 5 Cl -1.3662797 -0.5922388 0.2173365 -0.4222178 -1.9150765 0.1415636 0.0324493 0.0780154 -1.7963691 6 Cl -1.3662797 -0.5922388 -0.2173365 -0.4222178 -1.9150765 -0.1415636 -0.0324493 -0.0780154 -1.7963691 7 Cl -1.3662797 0.5922388 0.2173365 0.4222178 -1.9150765 -0.1415636 0.0324493 -0.0780154 -1.7963691 8 Cl -1.3662797 0.5922388 -0.2173365 0.4222178 -1.9150765 0.1415636 -0.0324493 0.0780154 -1.7963691 9 Cl -1.9968911 0.0000000 0.2540610 0.0000000 -1.0725674 0.0000000 0.1727747 0.0000000 -1.7068004 10 Cl -1.9968911 0.0000000 -0.2540610 0.0000000 -1.0725674 0.0000000 -0.1727747 0.0000000 -1.7068004 11 Cl -1.9968911 0.0000000 0.2540610 0.0000000 -1.0725674 0.0000000 0.1727747 0.0000000 -1.7068004 12 Cl -1.9968911 0.0000000 -0.2540610 0.0000000 -1.0725674 0.0000000 -0.1727747 0.0000000 -1.7068004 13 As -0.7158383 0.0000000 0.0911717 0.0000000 -1.0802234 0.0000000 0.0856771 0.0000000 -1.0117440 14 As -0.7158383 0.0000000 -0.0911717 0.0000000 -1.0802234 0.0000000 -0.0856771 0.0000000 -1.0117440 15 As -0.7158383 0.0000000 0.0911717 0.0000000 -1.0802234 0.0000000 0.0856771 0.0000000 -1.0117440 16 As -0.7158383 0.0000000 -0.0911717 0.0000000 -1.0802234 0.0000000 -0.0856771 0.0000000 -1.0117440 17 Cd 2.6774796 0.0000000 -0.0800220 0.0000000 2.2549664 0.0000000 -0.0048538 0.0000000 1.8662412 18 Cd 2.6774796 0.0000000 0.0800220 0.0000000 2.2549664 0.0000000 0.0048538 0.0000000 1.8662412 19 Cd 2.6774796 0.0000000 -0.0800220 0.0000000 2.2549664 0.0000000 -0.0048538 0.0000000 1.8662412 20 Cd 2.6774796 0.0000000 0.0800220 0.0000000 2.2549664 0.0000000 0.0048538 0.0000000 1.8662412 21 Cd 1.2214710 0.6933380 0.0068869 0.6376743 1.9664158 0.3258596 -0.1512506 -0.0019724 1.7370910 22 Cd 1.2214710 0.6933380 -0.0068869 0.6376743 1.9664158 -0.3258596 0.1512506 0.0019724 1.7370910 23 Cd 1.2214710 -0.6933380 0.0068869 -0.6376743 1.9664158 -0.3258596 -0.1512506 0.0019724 1.7370910 24 Cd 1.2214710 -0.6933380 -0.0068869 -0.6376743 1.9664158 0.3258596 0.1512506 -0.0019724 1.7370910 25 Cd 1.5463382 0.0000000 0.0524856 0.0000000 1.7615616 0.0000000 0.0170753 0.0000000 2.7079504 26 Cd 1.5463382 0.0000000 -0.0524856 0.0000000 1.7615616 0.0000000 -0.0170753 0.0000000 2.7079504 27 Cd 1.5463382 0.0000000 0.0524856 0.0000000 1.7615616 0.0000000 0.0170753 0.0000000 2.7079504 28 Cd 1.5463382 0.0000000 -0.0524856 0.0000000 1.7615616 0.0000000 -0.0170753 0.0000000 2.7079504 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1910 Number of blocks in projector: 1910 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: 458 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 264 Use standard eigh solver. Tree of FC basis block matrices: - (1910, 1872), data: False |-- (264, 258), data: True |-- (264, 258), data: True |-- (264, 258), data: True |-- (330, 326), data: True |-- (330, 326), data: True |-- (458, 446), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 480 - Time: 0.640 Solver_block: 200 / 480 - Time: 0.598 Solver_block: 300 / 480 - Time: 0.592 Solver_block: 400 / 480 - Time: 0.592 Solver_block: 480 / 480 - Time: 0.519 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.989 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1910 Number of blocks in projector: 1910 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: 458 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 264 Use standard eigh solver. Tree of FC basis block matrices: - (1910, 1872), data: False |-- (264, 258), data: True |-- (264, 258), data: True |-- (264, 258), data: True |-- (330, 326), data: True |-- (330, 326), data: True |-- (458, 446), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:37:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:37:30]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.157463240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.047821980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.000272620000000 Atomic positions (fractional): 1 Cl 0.33299085583166 0.01834855942175 0.79624172471978 35.453 2 Cl 0.16700914416834 0.98165144057825 0.29624172471978 35.453 3 Cl 0.66700914416834 0.51834855942175 0.20375827528022 35.453 4 Cl 0.83299085583166 0.48165144057825 0.70375827528022 35.453 5 Cl 0.66700914416834 0.98165144057825 0.20375827528022 35.453 6 Cl 0.83299085583166 0.01834855942175 0.70375827528022 35.453 7 Cl 0.33299085583166 0.48165144057825 0.79624172471978 35.453 8 Cl 0.16700914416834 0.51834855942175 0.29624172471978 35.453 9 Cl 0.91655515500849 0.75000000000000 0.29932614967204 35.453 10 Cl 0.58344484499151 0.25000000000000 0.79932614967203 35.453 11 Cl 0.08344484499151 0.25000000000000 0.70067385032797 35.453 12 Cl 0.41655515500849 0.75000000000000 0.20067385032797 35.453 13 As 0.08418109403409 0.75000000000000 0.85181812664769 74.922 14 As 0.41581890596591 0.25000000000000 0.35181812664769 74.922 15 As 0.91581890596591 0.25000000000000 0.14818187335231 74.922 16 As 0.58418109403409 0.75000000000000 0.64818187335231 74.922 17 Cd 0.76226751145892 0.75000000000000 0.50893237799226 112.411 18 Cd 0.73773248854108 0.25000000000000 0.00893237799226 112.411 19 Cd 0.23773248854109 0.25000000000000 0.49106762200774 112.411 20 Cd 0.26226751145892 0.75000000000000 0.99106762200774 112.411 21 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 22 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 23 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 24 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 25 Cd 0.58638999287368 0.75000000000000 0.00749421096400 112.411 26 Cd 0.91361000712632 0.25000000000000 0.50749421096400 112.411 27 Cd 0.41361000712632 0.25000000000000 0.99250578903600 112.411 28 Cd 0.08638999287368 0.75000000000000 0.49250578903600 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.157463240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.095643960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.000545239999999 Atomic positions (fractional): 1 Cl 0.33299085583166 0.00917427971088 0.39812086235989 35.453 > 1 2 Cl 0.33299085583166 0.50917427971088 0.39812086235989 35.453 > 1 3 Cl 0.33299085583166 0.00917427971088 0.89812086235989 35.453 > 1 4 Cl 0.33299085583166 0.50917427971088 0.89812086235989 35.453 > 1 5 Cl 0.16700914416834 0.49082572028912 0.14812086235989 35.453 > 5 6 Cl 0.16700914416834 0.99082572028912 0.14812086235989 35.453 > 5 7 Cl 0.16700914416834 0.49082572028912 0.64812086235989 35.453 > 5 8 Cl 0.16700914416834 0.99082572028912 0.64812086235989 35.453 > 5 9 Cl 0.66700914416834 0.25917427971088 0.10187913764011 35.453 > 9 10 Cl 0.66700914416834 0.75917427971088 0.10187913764011 35.453 > 9 11 Cl 0.66700914416834 0.25917427971088 0.60187913764011 35.453 > 9 12 Cl 0.66700914416834 0.75917427971088 0.60187913764011 35.453 > 9 13 Cl 0.83299085583166 0.24082572028912 0.35187913764011 35.453 > 13 14 Cl 0.83299085583166 0.74082572028912 0.35187913764011 35.453 > 13 15 Cl 0.83299085583166 0.24082572028912 0.85187913764011 35.453 > 13 16 Cl 0.83299085583166 0.74082572028912 0.85187913764011 35.453 > 13 17 Cl 0.66700914416834 0.49082572028912 0.10187913764011 35.453 > 17 18 Cl 0.66700914416834 0.99082572028912 0.10187913764011 35.453 > 17 19 Cl 0.66700914416834 0.49082572028912 0.60187913764011 35.453 > 17 20 Cl 0.66700914416834 0.99082572028912 0.60187913764011 35.453 > 17 21 Cl 0.83299085583166 0.00917427971088 0.35187913764011 35.453 > 21 22 Cl 0.83299085583166 0.50917427971088 0.35187913764011 35.453 > 21 23 Cl 0.83299085583166 0.00917427971088 0.85187913764011 35.453 > 21 24 Cl 0.83299085583166 0.50917427971088 0.85187913764011 35.453 > 21 25 Cl 0.33299085583166 0.24082572028912 0.39812086235989 35.453 > 25 26 Cl 0.33299085583166 0.74082572028912 0.39812086235989 35.453 > 25 27 Cl 0.33299085583166 0.24082572028912 0.89812086235989 35.453 > 25 28 Cl 0.33299085583166 0.74082572028912 0.89812086235989 35.453 > 25 29 Cl 0.16700914416834 0.25917427971088 0.14812086235989 35.453 > 29 30 Cl 0.16700914416834 0.75917427971088 0.14812086235989 35.453 > 29 31 Cl 0.16700914416834 0.25917427971088 0.64812086235989 35.453 > 29 32 Cl 0.16700914416834 0.75917427971088 0.64812086235989 35.453 > 29 33 Cl 0.91655515500849 0.37500000000000 0.14966307483602 35.453 > 33 34 Cl 0.91655515500849 0.87500000000000 0.14966307483602 35.453 > 33 35 Cl 0.91655515500849 0.37500000000000 0.64966307483602 35.453 > 33 36 Cl 0.91655515500849 0.87500000000000 0.64966307483602 35.453 > 33 37 Cl 0.58344484499151 0.12500000000000 0.39966307483602 35.453 > 37 38 Cl 0.58344484499151 0.62500000000000 0.39966307483602 35.453 > 37 39 Cl 0.58344484499151 0.12500000000000 0.89966307483602 35.453 > 37 40 Cl 0.58344484499151 0.62500000000000 0.89966307483602 35.453 > 37 41 Cl 0.08344484499151 0.12500000000000 0.35033692516398 35.453 > 41 42 Cl 0.08344484499151 0.62500000000000 0.35033692516398 35.453 > 41 43 Cl 0.08344484499151 0.12500000000000 0.85033692516398 35.453 > 41 44 Cl 0.08344484499151 0.62500000000000 0.85033692516398 35.453 > 41 45 Cl 0.41655515500849 0.37500000000000 0.10033692516398 35.453 > 45 46 Cl 0.41655515500849 0.87500000000000 0.10033692516398 35.453 > 45 47 Cl 0.41655515500849 0.37500000000000 0.60033692516398 35.453 > 45 48 Cl 0.41655515500849 0.87500000000000 0.60033692516398 35.453 > 45 49 As 0.08418109403409 0.37500000000000 0.42590906332384 74.922 > 49 50 As 0.08418109403409 0.87500000000000 0.42590906332384 74.922 > 49 51 As 0.08418109403409 0.37500000000000 0.92590906332384 74.922 > 49 52 As 0.08418109403409 0.87500000000000 0.92590906332384 74.922 > 49 53 As 0.41581890596591 0.12500000000000 0.17590906332384 74.922 > 53 54 As 0.41581890596591 0.62500000000000 0.17590906332384 74.922 > 53 55 As 0.41581890596591 0.12500000000000 0.67590906332384 74.922 > 53 56 As 0.41581890596591 0.62500000000000 0.67590906332384 74.922 > 53 57 As 0.91581890596591 0.12500000000000 0.07409093667616 74.922 > 57 58 As 0.91581890596591 0.62500000000000 0.07409093667616 74.922 > 57 59 As 0.91581890596591 0.12500000000000 0.57409093667616 74.922 > 57 60 As 0.91581890596591 0.62500000000000 0.57409093667616 74.922 > 57 61 As 0.58418109403409 0.37500000000000 0.32409093667616 74.922 > 61 62 As 0.58418109403409 0.87500000000000 0.32409093667616 74.922 > 61 63 As 0.58418109403409 0.37500000000000 0.82409093667616 74.922 > 61 64 As 0.58418109403409 0.87500000000000 0.82409093667616 74.922 > 61 65 Cd 0.76226751145892 0.37500000000000 0.25446618899613 112.411 > 65 66 Cd 0.76226751145892 0.87500000000000 0.25446618899613 112.411 > 65 67 Cd 0.76226751145892 0.37500000000000 0.75446618899613 112.411 > 65 68 Cd 0.76226751145892 0.87500000000000 0.75446618899613 112.411 > 65 69 Cd 0.73773248854108 0.12500000000000 0.00446618899613 112.411 > 69 70 Cd 0.73773248854108 0.62500000000000 0.00446618899613 112.411 > 69 71 Cd 0.73773248854108 0.12500000000000 0.50446618899613 112.411 > 69 72 Cd 0.73773248854108 0.62500000000000 0.50446618899613 112.411 > 69 73 Cd 0.23773248854109 0.12500000000000 0.24553381100387 112.411 > 73 74 Cd 0.23773248854109 0.62500000000000 0.24553381100387 112.411 > 73 75 Cd 0.23773248854109 0.12500000000000 0.74553381100387 112.411 > 73 76 Cd 0.23773248854109 0.62500000000000 0.74553381100387 112.411 > 73 77 Cd 0.26226751145892 0.37500000000000 0.49553381100387 112.411 > 77 78 Cd 0.26226751145892 0.87500000000000 0.49553381100387 112.411 > 77 79 Cd 0.26226751145892 0.37500000000000 0.99553381100387 112.411 > 77 80 Cd 0.26226751145892 0.87500000000000 0.99553381100387 112.411 > 77 81 Cd 0.50000000000000 0.25000000000000 0.25000000000000 112.411 > 81 82 Cd 0.50000000000000 0.75000000000000 0.25000000000000 112.411 > 81 83 Cd 0.50000000000000 0.25000000000000 0.75000000000000 112.411 > 81 84 Cd 0.50000000000000 0.75000000000000 0.75000000000000 112.411 > 81 85 Cd 0.00000000000000 0.25000000000000 0.00000000000000 112.411 > 85 86 Cd 0.00000000000000 0.75000000000000 0.00000000000000 112.411 > 85 87 Cd 0.00000000000000 0.25000000000000 0.50000000000000 112.411 > 85 88 Cd 0.00000000000000 0.75000000000000 0.50000000000000 112.411 > 85 89 Cd 0.50000000000000 0.00000000000000 0.25000000000000 112.411 > 89 90 Cd 0.50000000000000 0.50000000000000 0.25000000000000 112.411 > 89 91 Cd 0.50000000000000 0.00000000000000 0.75000000000000 112.411 > 89 92 Cd 0.50000000000000 0.50000000000000 0.75000000000000 112.411 > 89 93 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 93 94 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 93 95 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 93 96 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 93 97 Cd 0.58638999287368 0.37500000000000 0.00374710548200 112.411 > 97 98 Cd 0.58638999287368 0.87500000000000 0.00374710548200 112.411 > 97 99 Cd 0.58638999287368 0.37500000000000 0.50374710548200 112.411 > 97 100 Cd 0.58638999287368 0.87500000000000 0.50374710548200 112.411 > 97 101 Cd 0.91361000712632 0.12500000000000 0.25374710548200 112.411 > 101 102 Cd 0.91361000712632 0.62500000000000 0.25374710548200 112.411 > 101 103 Cd 0.91361000712632 0.12500000000000 0.75374710548200 112.411 > 101 104 Cd 0.91361000712632 0.62500000000000 0.75374710548200 112.411 > 101 105 Cd 0.41361000712632 0.12500000000000 0.49625289451800 112.411 > 105 106 Cd 0.41361000712632 0.62500000000000 0.49625289451800 112.411 > 105 107 Cd 0.41361000712632 0.12500000000000 0.99625289451800 112.411 > 105 108 Cd 0.41361000712632 0.62500000000000 0.99625289451800 112.411 > 105 109 Cd 0.08638999287368 0.37500000000000 0.24625289451800 112.411 > 109 110 Cd 0.08638999287368 0.87500000000000 0.24625289451800 112.411 > 109 111 Cd 0.08638999287368 0.37500000000000 0.74625289451800 112.411 > 109 112 Cd 0.08638999287368 0.87500000000000 0.74625289451800 112.411 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2648993 0.0000000 0.0000000 0.0000000 5.7331622 0.0000000 0.0000000 0.0000000 5.4911714 -------------------------- Born effective charges -------------------------- 1 Cl -1.3662797 -0.5922388 0.2173365 -0.4222178 -1.9150765 0.1415636 0.0324493 0.0780154 -1.7963691 2 Cl -1.3662797 -0.5922388 -0.2173365 -0.4222178 -1.9150765 -0.1415636 -0.0324493 -0.0780154 -1.7963691 3 Cl -1.3662797 0.5922388 0.2173365 0.4222178 -1.9150765 -0.1415636 0.0324493 -0.0780154 -1.7963691 4 Cl -1.3662797 0.5922388 -0.2173365 0.4222178 -1.9150765 0.1415636 -0.0324493 0.0780154 -1.7963691 5 Cl -1.3662797 -0.5922388 0.2173365 -0.4222178 -1.9150765 0.1415636 0.0324493 0.0780154 -1.7963691 6 Cl -1.3662797 -0.5922388 -0.2173365 -0.4222178 -1.9150765 -0.1415636 -0.0324493 -0.0780154 -1.7963691 7 Cl -1.3662797 0.5922388 0.2173365 0.4222178 -1.9150765 -0.1415636 0.0324493 -0.0780154 -1.7963691 8 Cl -1.3662797 0.5922388 -0.2173365 0.4222178 -1.9150765 0.1415636 -0.0324493 0.0780154 -1.7963691 9 Cl -1.9968911 0.0000000 0.2540610 0.0000000 -1.0725674 0.0000000 0.1727747 0.0000000 -1.7068004 10 Cl -1.9968911 0.0000000 -0.2540610 0.0000000 -1.0725674 0.0000000 -0.1727747 0.0000000 -1.7068004 11 Cl -1.9968911 0.0000000 0.2540610 0.0000000 -1.0725674 0.0000000 0.1727747 0.0000000 -1.7068004 12 Cl -1.9968911 0.0000000 -0.2540610 0.0000000 -1.0725674 0.0000000 -0.1727747 0.0000000 -1.7068004 13 As -0.7158383 0.0000000 0.0911717 0.0000000 -1.0802234 0.0000000 0.0856771 0.0000000 -1.0117440 14 As -0.7158383 0.0000000 -0.0911717 0.0000000 -1.0802234 0.0000000 -0.0856771 0.0000000 -1.0117440 15 As -0.7158383 0.0000000 0.0911717 0.0000000 -1.0802234 0.0000000 0.0856771 0.0000000 -1.0117440 16 As -0.7158383 0.0000000 -0.0911717 0.0000000 -1.0802234 0.0000000 -0.0856771 0.0000000 -1.0117440 17 Cd 2.6774796 0.0000000 -0.0800220 0.0000000 2.2549664 0.0000000 -0.0048538 0.0000000 1.8662412 18 Cd 2.6774796 0.0000000 0.0800220 0.0000000 2.2549664 0.0000000 0.0048538 0.0000000 1.8662412 19 Cd 2.6774796 0.0000000 -0.0800220 0.0000000 2.2549664 0.0000000 -0.0048538 0.0000000 1.8662412 20 Cd 2.6774796 0.0000000 0.0800220 0.0000000 2.2549664 0.0000000 0.0048538 0.0000000 1.8662412 21 Cd 1.2214710 0.6933380 0.0068869 0.6376743 1.9664158 0.3258596 -0.1512506 -0.0019724 1.7370910 22 Cd 1.2214710 0.6933380 -0.0068869 0.6376743 1.9664158 -0.3258596 0.1512506 0.0019724 1.7370910 23 Cd 1.2214710 -0.6933380 0.0068869 -0.6376743 1.9664158 -0.3258596 -0.1512506 0.0019724 1.7370910 24 Cd 1.2214710 -0.6933380 -0.0068869 -0.6376743 1.9664158 0.3258596 0.1512506 -0.0019724 1.7370910 25 Cd 1.5463382 0.0000000 0.0524856 0.0000000 1.7615616 0.0000000 0.0170753 0.0000000 2.7079504 26 Cd 1.5463382 0.0000000 -0.0524856 0.0000000 1.7615616 0.0000000 -0.0170753 0.0000000 2.7079504 27 Cd 1.5463382 0.0000000 0.0524856 0.0000000 1.7615616 0.0000000 0.0170753 0.0000000 2.7079504 28 Cd 1.5463382 0.0000000 -0.0524856 0.0000000 1.7615616 0.0000000 -0.0170753 0.0000000 2.7079504 ---------------------------------------------------------------------------- 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:37:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:37:58]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.157463240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.047821980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.000272620000000 Atomic positions (fractional): 1 Cl 0.33299085583166 0.01834855942175 0.79624172471978 35.453 2 Cl 0.16700914416834 0.98165144057825 0.29624172471978 35.453 3 Cl 0.66700914416834 0.51834855942175 0.20375827528022 35.453 4 Cl 0.83299085583166 0.48165144057825 0.70375827528022 35.453 5 Cl 0.66700914416834 0.98165144057825 0.20375827528022 35.453 6 Cl 0.83299085583166 0.01834855942175 0.70375827528022 35.453 7 Cl 0.33299085583166 0.48165144057825 0.79624172471978 35.453 8 Cl 0.16700914416834 0.51834855942175 0.29624172471978 35.453 9 Cl 0.91655515500849 0.75000000000000 0.29932614967204 35.453 10 Cl 0.58344484499151 0.25000000000000 0.79932614967203 35.453 11 Cl 0.08344484499151 0.25000000000000 0.70067385032797 35.453 12 Cl 0.41655515500849 0.75000000000000 0.20067385032797 35.453 13 As 0.08418109403409 0.75000000000000 0.85181812664769 74.922 14 As 0.41581890596591 0.25000000000000 0.35181812664769 74.922 15 As 0.91581890596591 0.25000000000000 0.14818187335231 74.922 16 As 0.58418109403409 0.75000000000000 0.64818187335231 74.922 17 Cd 0.76226751145892 0.75000000000000 0.50893237799226 112.411 18 Cd 0.73773248854108 0.25000000000000 0.00893237799226 112.411 19 Cd 0.23773248854109 0.25000000000000 0.49106762200774 112.411 20 Cd 0.26226751145892 0.75000000000000 0.99106762200774 112.411 21 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 22 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 23 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 24 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 25 Cd 0.58638999287368 0.75000000000000 0.00749421096400 112.411 26 Cd 0.91361000712632 0.25000000000000 0.50749421096400 112.411 27 Cd 0.41361000712632 0.25000000000000 0.99250578903600 112.411 28 Cd 0.08638999287368 0.75000000000000 0.49250578903600 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.157463240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.095643960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.000545239999999 Atomic positions (fractional): 1 Cl 0.33299085583166 0.00917427971088 0.39812086235989 35.453 > 1 2 Cl 0.33299085583166 0.50917427971088 0.39812086235989 35.453 > 1 3 Cl 0.33299085583166 0.00917427971088 0.89812086235989 35.453 > 1 4 Cl 0.33299085583166 0.50917427971088 0.89812086235989 35.453 > 1 5 Cl 0.16700914416834 0.49082572028912 0.14812086235989 35.453 > 5 6 Cl 0.16700914416834 0.99082572028912 0.14812086235989 35.453 > 5 7 Cl 0.16700914416834 0.49082572028912 0.64812086235989 35.453 > 5 8 Cl 0.16700914416834 0.99082572028912 0.64812086235989 35.453 > 5 9 Cl 0.66700914416834 0.25917427971088 0.10187913764011 35.453 > 9 10 Cl 0.66700914416834 0.75917427971088 0.10187913764011 35.453 > 9 11 Cl 0.66700914416834 0.25917427971088 0.60187913764011 35.453 > 9 12 Cl 0.66700914416834 0.75917427971088 0.60187913764011 35.453 > 9 13 Cl 0.83299085583166 0.24082572028912 0.35187913764011 35.453 > 13 14 Cl 0.83299085583166 0.74082572028912 0.35187913764011 35.453 > 13 15 Cl 0.83299085583166 0.24082572028912 0.85187913764011 35.453 > 13 16 Cl 0.83299085583166 0.74082572028912 0.85187913764011 35.453 > 13 17 Cl 0.66700914416834 0.49082572028912 0.10187913764011 35.453 > 17 18 Cl 0.66700914416834 0.99082572028912 0.10187913764011 35.453 > 17 19 Cl 0.66700914416834 0.49082572028912 0.60187913764011 35.453 > 17 20 Cl 0.66700914416834 0.99082572028912 0.60187913764011 35.453 > 17 21 Cl 0.83299085583166 0.00917427971088 0.35187913764011 35.453 > 21 22 Cl 0.83299085583166 0.50917427971088 0.35187913764011 35.453 > 21 23 Cl 0.83299085583166 0.00917427971088 0.85187913764011 35.453 > 21 24 Cl 0.83299085583166 0.50917427971088 0.85187913764011 35.453 > 21 25 Cl 0.33299085583166 0.24082572028912 0.39812086235989 35.453 > 25 26 Cl 0.33299085583166 0.74082572028912 0.39812086235989 35.453 > 25 27 Cl 0.33299085583166 0.24082572028912 0.89812086235989 35.453 > 25 28 Cl 0.33299085583166 0.74082572028912 0.89812086235989 35.453 > 25 29 Cl 0.16700914416834 0.25917427971088 0.14812086235989 35.453 > 29 30 Cl 0.16700914416834 0.75917427971088 0.14812086235989 35.453 > 29 31 Cl 0.16700914416834 0.25917427971088 0.64812086235989 35.453 > 29 32 Cl 0.16700914416834 0.75917427971088 0.64812086235989 35.453 > 29 33 Cl 0.91655515500849 0.37500000000000 0.14966307483602 35.453 > 33 34 Cl 0.91655515500849 0.87500000000000 0.14966307483602 35.453 > 33 35 Cl 0.91655515500849 0.37500000000000 0.64966307483602 35.453 > 33 36 Cl 0.91655515500849 0.87500000000000 0.64966307483602 35.453 > 33 37 Cl 0.58344484499151 0.12500000000000 0.39966307483602 35.453 > 37 38 Cl 0.58344484499151 0.62500000000000 0.39966307483602 35.453 > 37 39 Cl 0.58344484499151 0.12500000000000 0.89966307483602 35.453 > 37 40 Cl 0.58344484499151 0.62500000000000 0.89966307483602 35.453 > 37 41 Cl 0.08344484499151 0.12500000000000 0.35033692516398 35.453 > 41 42 Cl 0.08344484499151 0.62500000000000 0.35033692516398 35.453 > 41 43 Cl 0.08344484499151 0.12500000000000 0.85033692516398 35.453 > 41 44 Cl 0.08344484499151 0.62500000000000 0.85033692516398 35.453 > 41 45 Cl 0.41655515500849 0.37500000000000 0.10033692516398 35.453 > 45 46 Cl 0.41655515500849 0.87500000000000 0.10033692516398 35.453 > 45 47 Cl 0.41655515500849 0.37500000000000 0.60033692516398 35.453 > 45 48 Cl 0.41655515500849 0.87500000000000 0.60033692516398 35.453 > 45 49 As 0.08418109403409 0.37500000000000 0.42590906332384 74.922 > 49 50 As 0.08418109403409 0.87500000000000 0.42590906332384 74.922 > 49 51 As 0.08418109403409 0.37500000000000 0.92590906332384 74.922 > 49 52 As 0.08418109403409 0.87500000000000 0.92590906332384 74.922 > 49 53 As 0.41581890596591 0.12500000000000 0.17590906332384 74.922 > 53 54 As 0.41581890596591 0.62500000000000 0.17590906332384 74.922 > 53 55 As 0.41581890596591 0.12500000000000 0.67590906332384 74.922 > 53 56 As 0.41581890596591 0.62500000000000 0.67590906332384 74.922 > 53 57 As 0.91581890596591 0.12500000000000 0.07409093667616 74.922 > 57 58 As 0.91581890596591 0.62500000000000 0.07409093667616 74.922 > 57 59 As 0.91581890596591 0.12500000000000 0.57409093667616 74.922 > 57 60 As 0.91581890596591 0.62500000000000 0.57409093667616 74.922 > 57 61 As 0.58418109403409 0.37500000000000 0.32409093667616 74.922 > 61 62 As 0.58418109403409 0.87500000000000 0.32409093667616 74.922 > 61 63 As 0.58418109403409 0.37500000000000 0.82409093667616 74.922 > 61 64 As 0.58418109403409 0.87500000000000 0.82409093667616 74.922 > 61 65 Cd 0.76226751145892 0.37500000000000 0.25446618899613 112.411 > 65 66 Cd 0.76226751145892 0.87500000000000 0.25446618899613 112.411 > 65 67 Cd 0.76226751145892 0.37500000000000 0.75446618899613 112.411 > 65 68 Cd 0.76226751145892 0.87500000000000 0.75446618899613 112.411 > 65 69 Cd 0.73773248854108 0.12500000000000 0.00446618899613 112.411 > 69 70 Cd 0.73773248854108 0.62500000000000 0.00446618899613 112.411 > 69 71 Cd 0.73773248854108 0.12500000000000 0.50446618899613 112.411 > 69 72 Cd 0.73773248854108 0.62500000000000 0.50446618899613 112.411 > 69 73 Cd 0.23773248854109 0.12500000000000 0.24553381100387 112.411 > 73 74 Cd 0.23773248854109 0.62500000000000 0.24553381100387 112.411 > 73 75 Cd 0.23773248854109 0.12500000000000 0.74553381100387 112.411 > 73 76 Cd 0.23773248854109 0.62500000000000 0.74553381100387 112.411 > 73 77 Cd 0.26226751145892 0.37500000000000 0.49553381100387 112.411 > 77 78 Cd 0.26226751145892 0.87500000000000 0.49553381100387 112.411 > 77 79 Cd 0.26226751145892 0.37500000000000 0.99553381100387 112.411 > 77 80 Cd 0.26226751145892 0.87500000000000 0.99553381100387 112.411 > 77 81 Cd 0.50000000000000 0.25000000000000 0.25000000000000 112.411 > 81 82 Cd 0.50000000000000 0.75000000000000 0.25000000000000 112.411 > 81 83 Cd 0.50000000000000 0.25000000000000 0.75000000000000 112.411 > 81 84 Cd 0.50000000000000 0.75000000000000 0.75000000000000 112.411 > 81 85 Cd 0.00000000000000 0.25000000000000 0.00000000000000 112.411 > 85 86 Cd 0.00000000000000 0.75000000000000 0.00000000000000 112.411 > 85 87 Cd 0.00000000000000 0.25000000000000 0.50000000000000 112.411 > 85 88 Cd 0.00000000000000 0.75000000000000 0.50000000000000 112.411 > 85 89 Cd 0.50000000000000 0.00000000000000 0.25000000000000 112.411 > 89 90 Cd 0.50000000000000 0.50000000000000 0.25000000000000 112.411 > 89 91 Cd 0.50000000000000 0.00000000000000 0.75000000000000 112.411 > 89 92 Cd 0.50000000000000 0.50000000000000 0.75000000000000 112.411 > 89 93 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 93 94 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 93 95 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 93 96 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 93 97 Cd 0.58638999287368 0.37500000000000 0.00374710548200 112.411 > 97 98 Cd 0.58638999287368 0.87500000000000 0.00374710548200 112.411 > 97 99 Cd 0.58638999287368 0.37500000000000 0.50374710548200 112.411 > 97 100 Cd 0.58638999287368 0.87500000000000 0.50374710548200 112.411 > 97 101 Cd 0.91361000712632 0.12500000000000 0.25374710548200 112.411 > 101 102 Cd 0.91361000712632 0.62500000000000 0.25374710548200 112.411 > 101 103 Cd 0.91361000712632 0.12500000000000 0.75374710548200 112.411 > 101 104 Cd 0.91361000712632 0.62500000000000 0.75374710548200 112.411 > 101 105 Cd 0.41361000712632 0.12500000000000 0.49625289451800 112.411 > 105 106 Cd 0.41361000712632 0.62500000000000 0.49625289451800 112.411 > 105 107 Cd 0.41361000712632 0.12500000000000 0.99625289451800 112.411 > 105 108 Cd 0.41361000712632 0.62500000000000 0.99625289451800 112.411 > 105 109 Cd 0.08638999287368 0.37500000000000 0.24625289451800 112.411 > 109 110 Cd 0.08638999287368 0.87500000000000 0.24625289451800 112.411 > 109 111 Cd 0.08638999287368 0.37500000000000 0.74625289451800 112.411 > 109 112 Cd 0.08638999287368 0.87500000000000 0.74625289451800 112.411 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.2648993 0.0000000 0.0000000 0.0000000 5.7331622 0.0000000 0.0000000 0.0000000 5.4911714 -------------------------- Born effective charges -------------------------- 1 Cl -1.3662797 -0.5922388 0.2173365 -0.4222178 -1.9150765 0.1415636 0.0324493 0.0780154 -1.7963691 2 Cl -1.3662797 -0.5922388 -0.2173365 -0.4222178 -1.9150765 -0.1415636 -0.0324493 -0.0780154 -1.7963691 3 Cl -1.3662797 0.5922388 0.2173365 0.4222178 -1.9150765 -0.1415636 0.0324493 -0.0780154 -1.7963691 4 Cl -1.3662797 0.5922388 -0.2173365 0.4222178 -1.9150765 0.1415636 -0.0324493 0.0780154 -1.7963691 5 Cl -1.3662797 -0.5922388 0.2173365 -0.4222178 -1.9150765 0.1415636 0.0324493 0.0780154 -1.7963691 6 Cl -1.3662797 -0.5922388 -0.2173365 -0.4222178 -1.9150765 -0.1415636 -0.0324493 -0.0780154 -1.7963691 7 Cl -1.3662797 0.5922388 0.2173365 0.4222178 -1.9150765 -0.1415636 0.0324493 -0.0780154 -1.7963691 8 Cl -1.3662797 0.5922388 -0.2173365 0.4222178 -1.9150765 0.1415636 -0.0324493 0.0780154 -1.7963691 9 Cl -1.9968911 0.0000000 0.2540610 0.0000000 -1.0725674 0.0000000 0.1727747 0.0000000 -1.7068004 10 Cl -1.9968911 0.0000000 -0.2540610 0.0000000 -1.0725674 0.0000000 -0.1727747 0.0000000 -1.7068004 11 Cl -1.9968911 0.0000000 0.2540610 0.0000000 -1.0725674 0.0000000 0.1727747 0.0000000 -1.7068004 12 Cl -1.9968911 0.0000000 -0.2540610 0.0000000 -1.0725674 0.0000000 -0.1727747 0.0000000 -1.7068004 13 As -0.7158383 0.0000000 0.0911717 0.0000000 -1.0802234 0.0000000 0.0856771 0.0000000 -1.0117440 14 As -0.7158383 0.0000000 -0.0911717 0.0000000 -1.0802234 0.0000000 -0.0856771 0.0000000 -1.0117440 15 As -0.7158383 0.0000000 0.0911717 0.0000000 -1.0802234 0.0000000 0.0856771 0.0000000 -1.0117440 16 As -0.7158383 0.0000000 -0.0911717 0.0000000 -1.0802234 0.0000000 -0.0856771 0.0000000 -1.0117440 17 Cd 2.6774796 0.0000000 -0.0800220 0.0000000 2.2549664 0.0000000 -0.0048538 0.0000000 1.8662412 18 Cd 2.6774796 0.0000000 0.0800220 0.0000000 2.2549664 0.0000000 0.0048538 0.0000000 1.8662412 19 Cd 2.6774796 0.0000000 -0.0800220 0.0000000 2.2549664 0.0000000 -0.0048538 0.0000000 1.8662412 20 Cd 2.6774796 0.0000000 0.0800220 0.0000000 2.2549664 0.0000000 0.0048538 0.0000000 1.8662412 21 Cd 1.2214710 0.6933380 0.0068869 0.6376743 1.9664158 0.3258596 -0.1512506 -0.0019724 1.7370910 22 Cd 1.2214710 0.6933380 -0.0068869 0.6376743 1.9664158 -0.3258596 0.1512506 0.0019724 1.7370910 23 Cd 1.2214710 -0.6933380 0.0068869 -0.6376743 1.9664158 -0.3258596 -0.1512506 0.0019724 1.7370910 24 Cd 1.2214710 -0.6933380 -0.0068869 -0.6376743 1.9664158 0.3258596 0.1512506 -0.0019724 1.7370910 25 Cd 1.5463382 0.0000000 0.0524856 0.0000000 1.7615616 0.0000000 0.0170753 0.0000000 2.7079504 26 Cd 1.5463382 0.0000000 -0.0524856 0.0000000 1.7615616 0.0000000 -0.0170753 0.0000000 2.7079504 27 Cd 1.5463382 0.0000000 0.0524856 0.0000000 1.7615616 0.0000000 0.0170753 0.0000000 2.7079504 28 Cd 1.5463382 0.0000000 -0.0524856 0.0000000 1.7615616 0.0000000 -0.0170753 0.0000000 2.7079504 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 6 7 ] 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: 0.46, Number of G-points: 297, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 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 0.373 ( 0.000 0.000 0.000) 0.000 0.608 ( 0.000 0.000 0.000) 0.000 0.735 ( 0.000 0.000 0.000) 0.000 0.867 ( 0.000 0.000 0.000) 0.000 0.930 ( 0.000 0.000 0.000) 0.000 0.961 ( 0.000 0.000 0.000) 0.000 1.032 ( 0.000 0.000 0.000) 0.000 1.051 ( 0.000 0.000 0.000) 0.000 1.316 ( 0.000 0.000 0.000) 0.000 1.375 ( 0.000 0.000 0.000) 0.000 1.398 ( 0.000 0.000 0.000) 0.000 1.427 ( 0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.436 ( 0.000 0.000 0.000) 0.000 1.493 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.606 ( 0.000 0.000 0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 1.701 ( 0.000 0.000 0.000) 0.000 1.791 ( 0.000 0.000 0.000) 0.000 1.800 ( 0.000 0.000 0.000) 0.000 1.928 ( 0.000 0.000 0.000) 0.000 1.929 ( 0.000 0.000 0.000) 0.000 2.024 ( 0.000 0.000 0.000) 0.000 2.028 ( 0.000 0.000 0.000) 0.000 2.068 ( 0.000 0.000 0.000) 0.000 2.128 ( 0.000 0.000 0.000) 0.000 2.154 ( 0.000 0.000 0.000) 0.000 2.216 ( 0.000 0.000 0.000) 0.000 2.270 ( 0.000 0.000 0.000) 0.000 2.418 ( 0.000 0.000 0.000) 0.000 2.611 ( 0.000 0.000 0.000) 0.000 2.650 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.687 ( 0.000 0.000 0.000) 0.000 2.811 ( 0.000 0.000 0.000) 0.000 2.911 ( 0.000 0.000 0.000) 0.000 2.918 ( 0.000 0.000 0.000) 0.000 2.954 ( 0.000 0.000 0.000) 0.000 3.019 ( 0.000 0.000 0.000) 0.000 3.098 ( 0.000 0.000 0.000) 0.000 3.117 ( 0.000 0.000 0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 4.133 ( 0.000 0.000 0.000) 0.000 4.191 ( 0.000 0.000 0.000) 0.000 4.243 ( 0.000 0.000 0.000) 0.000 4.322 ( 0.000 0.000 0.000) 0.000 4.324 ( 0.000 0.000 0.000) 0.000 4.364 ( 0.000 0.000 0.000) 0.000 4.388 ( 0.000 0.000 0.000) 0.000 4.427 ( 0.000 0.000 0.000) 0.000 4.593 ( 0.000 0.000 0.000) 0.000 4.713 ( 0.000 0.000 0.000) 0.000 5.122 ( 0.000 0.000 0.000) 0.000 5.131 ( 0.000 0.000 0.000) 0.000 5.135 ( 0.000 0.000 0.000) 0.000 5.260 ( 0.000 0.000 0.000) 0.000 5.514 ( 0.000 0.000 0.000) 0.000 5.738 ( 0.000 0.000 0.000) 0.000 5.798 ( 0.000 0.000 0.000) 0.000 5.802 ( 0.000 0.000 0.000) 0.000 5.886 ( 0.000 0.000 0.000) 0.000 5.893 ( 0.000 0.000 0.000) 0.000 5.897 ( 0.000 0.000 0.000) 0.000 6.156 ( 0.000 0.000 0.000) 0.000 6.331 ( 0.000 0.000 0.000) 0.000 6.386 ( 0.000 0.000 0.000) 0.000 6.495 ( 0.000 0.000 0.000) 0.000 6.557 ( 0.000 0.000 0.000) 0.000 7.014 ( 0.000 0.000 0.000) 0.000 7.020 ( 0.000 0.000 0.000) 0.000 7.020 ( 0.000 0.000 0.000) 0.000 7.436 ( 0.000 0.000 0.000) 0.000 7.600 ( 0.000 0.000 0.000) 0.000 7.642 ( 0.000 0.000 0.000) 0.000 7.851 ( 0.000 0.000 0.000) 0.000 7.939 ( 0.000 0.000 0.000) 0.000 7.957 ( 0.000 0.000 0.000) 0.000 7.988 ( 0.000 0.000 0.000) 0.000 8.057 ( 0.000 0.000 0.000) 0.000 8.087 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.25 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.225 ( 11.530 0.000 0.000) 11.530 0.319 ( 15.424 0.000 0.000) 15.424 0.456 ( 6.936 0.000 0.000) 6.936 0.584 ( -4.251 0.000 0.000) 4.251 0.635 ( 30.027 0.000 0.000) 30.027 0.740 ( 0.497 0.000 0.000) 0.497 0.865 ( 0.041 0.000 0.000) 0.041 0.896 ( -6.448 0.000 0.000) 6.448 0.989 ( 4.699 0.000 0.000) 4.699 0.990 ( -5.556 0.000 0.000) 5.556 1.048 ( 1.255 0.000 0.000) 1.255 1.366 ( -0.890 0.000 0.000) 0.890 1.386 ( 0.873 0.000 0.000) 0.873 1.402 ( 0.220 0.000 0.000) 0.220 1.450 ( 1.485 0.000 0.000) 1.485 1.455 ( 2.023 0.000 0.000) 2.023 1.455 ( -3.194 0.000 0.000) 3.194 1.460 ( 1.958 0.000 0.000) 1.958 1.558 ( -1.951 0.000 0.000) 1.951 1.622 ( -10.883 0.000 0.000) 10.883 1.630 ( 2.448 0.000 0.000) 2.448 1.673 ( -4.394 0.000 0.000) 4.394 1.742 ( 3.892 0.000 0.000) 3.892 1.794 ( -2.408 0.000 0.000) 2.408 1.897 ( -9.178 0.000 0.000) 9.178 1.911 ( -2.662 0.000 0.000) 2.662 1.929 ( 0.157 0.000 0.000) 0.157 1.961 ( -2.800 0.000 0.000) 2.800 2.133 ( -0.439 0.000 0.000) 0.439 2.150 ( -0.848 0.000 0.000) 0.848 2.158 ( 5.709 0.000 0.000) 5.709 2.284 ( 0.850 0.000 0.000) 0.850 2.341 ( 9.037 0.000 0.000) 9.037 2.407 ( -0.448 0.000 0.000) 0.448 2.550 ( -5.375 0.000 0.000) 5.375 2.634 ( -4.149 0.000 0.000) 4.149 2.688 ( 1.565 0.000 0.000) 1.565 2.739 ( 2.967 0.000 0.000) 2.967 2.836 ( 1.995 0.000 0.000) 1.995 2.900 ( -1.051 0.000 0.000) 1.051 2.932 ( -0.087 0.000 0.000) 0.087 3.040 ( 1.992 0.000 0.000) 1.992 3.069 ( -3.005 0.000 0.000) 3.005 3.108 ( -0.955 0.000 0.000) 0.955 3.216 ( 6.247 0.000 0.000) 6.247 3.421 ( -3.080 0.000 0.000) 3.080 4.166 ( 1.683 0.000 0.000) 1.683 4.214 ( 2.131 0.000 0.000) 2.131 4.235 ( -0.905 0.000 0.000) 0.905 4.313 ( 0.049 0.000 0.000) 0.049 4.347 ( -1.311 0.000 0.000) 1.311 4.349 ( 1.630 0.000 0.000) 1.630 4.361 ( -5.117 0.000 0.000) 5.117 4.391 ( -0.109 0.000 0.000) 0.109 4.649 ( 4.012 0.000 0.000) 4.012 4.714 ( -0.075 0.000 0.000) 0.075 5.094 ( -0.890 0.000 0.000) 0.890 5.129 ( -0.748 0.000 0.000) 0.748 5.160 ( 1.636 0.000 0.000) 1.636 5.310 ( -6.606 0.000 0.000) 6.606 5.531 ( 1.817 0.000 0.000) 1.817 5.681 ( -5.940 0.000 0.000) 5.940 5.808 ( 6.962 0.000 0.000) 6.962 5.860 ( 1.096 0.000 0.000) 1.096 5.892 ( -0.571 0.000 0.000) 0.571 5.955 ( 5.884 0.000 0.000) 5.884 5.997 ( 7.816 0.000 0.000) 7.816 6.131 ( -2.580 0.000 0.000) 2.580 6.245 ( -7.146 0.000 0.000) 7.146 6.394 ( -0.161 0.000 0.000) 0.161 6.490 ( -0.865 0.000 0.000) 0.865 6.491 ( -5.629 0.000 0.000) 5.629 7.038 ( 2.050 0.000 0.000) 2.050 7.071 ( 4.131 0.000 0.000) 4.131 7.303 ( -1.763 0.000 0.000) 1.763 7.404 ( -3.359 0.000 0.000) 3.359 7.647 ( 4.477 0.000 0.000) 4.477 7.822 ( -2.964 0.000 0.000) 2.964 7.942 ( 0.250 0.000 0.000) 0.250 7.954 ( -0.248 0.000 0.000) 0.248 8.004 ( 1.434 0.000 0.000) 1.434 8.025 ( 1.243 0.000 0.000) 1.243 8.056 ( -0.211 0.000 0.000) 0.211 8.073 ( -1.336 0.000 0.000) 1.336 ======================= Grid point 2 (3/48) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( -9.742 0.000 0.000) 9.742 0.430 ( 9.742 0.000 0.000) 9.742 0.527 ( -3.445 0.000 0.000) 3.445 0.527 ( 3.445 0.000 0.000) 3.445 0.769 ( -4.244 0.000 0.000) 4.244 0.769 ( 4.244 0.000 0.000) 4.244 0.891 ( -3.453 0.000 0.000) 3.453 0.891 ( 3.453 0.000 0.000) 3.453 1.054 ( -1.417 0.000 0.000) 1.417 1.054 ( 1.417 0.000 0.000) 1.417 1.205 ( -27.165 0.000 0.000) 27.165 1.205 ( 27.165 0.000 0.000) 27.165 1.386 ( -3.031 0.000 0.000) 3.031 1.386 ( 3.031 0.000 0.000) 3.031 1.400 ( -0.477 0.000 0.000) 0.477 1.400 ( 0.477 0.000 0.000) 0.477 1.479 ( -0.270 0.000 0.000) 0.270 1.479 ( 0.270 0.000 0.000) 0.270 1.507 ( -3.090 0.000 0.000) 3.090 1.507 ( 3.090 0.000 0.000) 3.090 1.674 ( -0.575 0.000 0.000) 0.575 1.674 ( 0.575 0.000 0.000) 0.575 1.773 ( -2.488 0.000 0.000) 2.488 1.773 ( 2.488 0.000 0.000) 2.488 1.830 ( -4.940 0.000 0.000) 4.940 1.830 ( 4.940 0.000 0.000) 4.940 1.936 ( -0.598 0.000 0.000) 0.598 1.936 ( 0.598 0.000 0.000) 0.598 2.135 ( -0.540 0.000 0.000) 0.540 2.135 ( 0.540 0.000 0.000) 0.540 2.256 ( -4.018 0.000 0.000) 4.018 2.256 ( 4.018 0.000 0.000) 4.018 2.446 ( -4.652 0.000 0.000) 4.652 2.446 ( 4.652 0.000 0.000) 4.652 2.510 ( -8.181 0.000 0.000) 8.181 2.510 ( 8.181 0.000 0.000) 8.181 2.736 ( -2.477 0.000 0.000) 2.477 2.736 ( 2.477 0.000 0.000) 2.477 2.873 ( -1.760 0.000 0.000) 1.760 2.873 ( 1.760 0.000 0.000) 1.760 2.990 ( -4.858 0.000 0.000) 4.858 2.990 ( 4.858 0.000 0.000) 4.858 3.080 ( -1.938 0.000 0.000) 1.938 3.080 ( 1.938 0.000 0.000) 1.938 3.336 ( -5.734 0.000 0.000) 5.734 3.336 ( 5.734 0.000 0.000) 5.734 4.207 ( -2.107 0.000 0.000) 2.107 4.207 ( 2.107 0.000 0.000) 2.107 4.270 ( -3.975 0.000 0.000) 3.975 4.270 ( 3.975 0.000 0.000) 3.975 4.324 ( -0.988 0.000 0.000) 0.988 4.324 ( 0.988 0.000 0.000) 0.988 4.378 ( -1.205 0.000 0.000) 1.205 4.378 ( 1.205 0.000 0.000) 1.205 4.703 ( -1.415 0.000 0.000) 1.415 4.703 ( 1.415 0.000 0.000) 1.415 5.104 ( -1.621 0.000 0.000) 1.621 5.104 ( 1.621 0.000 0.000) 1.621 5.205 ( -3.718 0.000 0.000) 3.718 5.205 ( 3.718 0.000 0.000) 3.718 5.585 ( -3.995 0.000 0.000) 3.995 5.585 ( 3.995 0.000 0.000) 3.995 5.878 ( -0.852 0.000 0.000) 0.852 5.878 ( 0.852 0.000 0.000) 0.852 5.974 ( -9.112 0.000 0.000) 9.112 5.974 ( 9.112 0.000 0.000) 9.112 6.060 ( -4.826 0.000 0.000) 4.826 6.060 ( 4.826 0.000 0.000) 4.826 6.280 ( -9.471 0.000 0.000) 9.471 6.280 ( 9.471 0.000 0.000) 9.471 6.464 ( -1.484 0.000 0.000) 1.484 6.464 ( 1.484 0.000 0.000) 1.484 7.090 ( -2.376 0.000 0.000) 2.376 7.090 ( 2.376 0.000 0.000) 2.376 7.324 ( -4.048 0.000 0.000) 4.048 7.324 ( 4.048 0.000 0.000) 4.048 7.744 ( -5.019 0.000 0.000) 5.019 7.744 ( 5.019 0.000 0.000) 5.019 7.948 ( -0.352 0.000 0.000) 0.352 7.948 ( 0.352 0.000 0.000) 0.352 8.037 ( -1.839 0.000 0.000) 1.839 8.037 ( 1.839 0.000 0.000) 1.839 8.049 ( -1.050 0.000 0.000) 1.050 8.049 ( 1.050 0.000 0.000) 1.050 ======================= Grid point 5 (4/48) ======================= q-point: ( 0.00 0.17 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.260 ( 0.000 12.966 0.000) 12.966 0.343 ( 0.000 16.321 0.000) 16.321 0.538 ( 0.000 11.914 0.000) 11.914 0.668 ( 0.000 30.409 0.000) 30.409 0.669 ( 0.000 5.517 0.000) 5.517 0.840 ( 0.000 4.532 0.000) 4.532 0.931 ( 0.000 -1.822 0.000) 1.822 0.965 ( 0.000 8.690 0.000) 8.690 0.997 ( 0.000 8.266 0.000) 8.266 1.065 ( 0.000 2.703 0.000) 2.703 1.100 ( 0.000 3.341 0.000) 3.341 1.273 ( 0.000 -7.962 0.000) 7.962 1.323 ( 0.000 1.562 0.000) 1.562 1.335 ( 0.000 -5.969 0.000) 5.969 1.363 ( 0.000 -5.360 0.000) 5.360 1.371 ( 0.000 -5.169 0.000) 5.169 1.473 ( 0.000 0.674 0.000) 0.674 1.500 ( 0.000 0.470 0.000) 0.470 1.641 ( 0.000 -0.374 0.000) 0.374 1.649 ( 0.000 2.972 0.000) 2.972 1.669 ( 0.000 1.545 0.000) 1.545 1.715 ( 0.000 -0.494 0.000) 0.494 1.759 ( 0.000 -1.459 0.000) 1.459 1.766 ( 0.000 -2.374 0.000) 2.374 1.923 ( 0.000 -0.573 0.000) 0.573 1.960 ( 0.000 -5.546 0.000) 5.546 1.972 ( 0.000 0.719 0.000) 0.719 2.050 ( 0.000 4.307 0.000) 4.307 2.127 ( 0.000 -2.135 0.000) 2.135 2.134 ( 0.000 -0.569 0.000) 0.569 2.174 ( 0.000 -2.880 0.000) 2.880 2.250 ( 0.000 -1.916 0.000) 1.916 2.432 ( 0.000 0.266 0.000) 0.266 2.475 ( 0.000 -8.991 0.000) 8.991 2.481 ( 0.000 0.094 0.000) 0.094 2.758 ( 0.000 7.086 0.000) 7.086 2.765 ( 0.000 4.614 0.000) 4.614 2.813 ( 0.000 10.766 0.000) 10.766 2.880 ( 0.000 -2.260 0.000) 2.260 2.889 ( 0.000 -2.843 0.000) 2.843 2.922 ( 0.000 -2.434 0.000) 2.434 3.022 ( 0.000 0.367 0.000) 0.367 3.047 ( 0.000 0.048 0.000) 0.048 3.137 ( 0.000 4.042 0.000) 4.042 3.164 ( 0.000 3.600 0.000) 3.600 3.208 ( 0.000 5.899 0.000) 5.899 4.006 ( 0.000 -10.630 0.000) 10.630 4.149 ( 0.000 -3.105 0.000) 3.105 4.176 ( 0.000 -7.551 0.000) 7.551 4.279 ( 0.000 -2.823 0.000) 2.823 4.281 ( 0.000 -2.893 0.000) 2.893 4.385 ( 0.000 -2.116 0.000) 2.116 4.465 ( 0.000 2.826 0.000) 2.826 4.518 ( 0.000 2.860 0.000) 2.860 4.592 ( 0.000 0.072 0.000) 0.072 4.666 ( 0.000 -3.110 0.000) 3.110 5.099 ( 0.000 -1.928 0.000) 1.928 5.119 ( 0.000 -0.359 0.000) 0.359 5.126 ( 0.000 -0.778 0.000) 0.778 5.196 ( 0.000 -4.092 0.000) 4.092 5.634 ( 0.000 9.526 0.000) 9.526 5.673 ( 0.000 -3.664 0.000) 3.664 5.881 ( 0.000 0.766 0.000) 0.766 5.890 ( 0.000 -0.287 0.000) 0.287 5.971 ( 0.000 12.450 0.000) 12.450 5.995 ( 0.000 6.708 0.000) 6.708 6.054 ( 0.000 -7.692 0.000) 7.692 6.348 ( 0.000 1.590 0.000) 1.590 6.370 ( 0.000 -1.618 0.000) 1.618 6.486 ( 0.000 -0.843 0.000) 0.843 6.514 ( 0.000 -4.107 0.000) 4.107 6.562 ( 0.000 1.385 0.000) 1.385 7.000 ( 0.000 -1.271 0.000) 1.271 7.011 ( 0.000 -0.844 0.000) 0.844 7.129 ( 0.000 8.736 0.000) 8.736 7.437 ( 0.000 0.028 0.000) 0.028 7.609 ( 0.000 1.005 0.000) 1.005 7.651 ( 0.000 0.842 0.000) 0.842 7.835 ( 0.000 -1.553 0.000) 1.553 7.921 ( 0.000 -1.330 0.000) 1.330 7.988 ( 0.000 -0.032 0.000) 0.032 8.025 ( 0.000 -3.221 0.000) 3.221 8.052 ( 0.000 -1.153 0.000) 1.153 8.062 ( 0.000 -2.261 0.000) 2.261 ======================= Grid point 6 (5/48) ======================= q-point: ( 0.25 0.17 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.340 ( 7.129 9.685 0.000) 12.026 0.409 ( 8.764 9.678 0.000) 13.057 0.595 ( 4.977 9.852 0.000) 11.038 0.612 ( -4.850 5.197 0.000) 7.108 0.839 ( 2.946 10.793 0.000) 11.188 0.868 ( -6.130 -1.394 0.000) 6.286 0.930 ( 12.683 13.987 0.000) 18.881 0.958 ( -0.718 8.575 0.000) 8.605 1.007 ( 3.458 5.850 0.000) 6.796 1.066 ( -0.805 6.812 0.000) 6.859 1.067 ( 0.604 1.543 0.000) 1.657 1.277 ( -0.688 -4.412 0.000) 4.466 1.294 ( 1.005 -6.828 0.000) 6.902 1.371 ( 1.057 -5.473 0.000) 5.575 1.383 ( 1.432 -3.806 0.000) 4.066 1.402 ( 2.325 -2.601 0.000) 3.488 1.458 ( -1.640 -0.155 0.000) 1.647 1.495 ( -0.116 0.931 0.000) 0.938 1.600 ( -4.522 2.158 0.000) 5.011 1.649 ( 0.490 0.153 0.000) 0.514 1.675 ( 0.851 2.259 0.000) 2.414 1.687 ( -7.575 1.552 0.000) 7.732 1.750 ( 2.015 0.395 0.000) 2.053 1.757 ( -1.009 -2.257 0.000) 2.472 1.891 ( -2.173 -2.105 0.000) 3.025 1.900 ( -9.191 1.061 0.000) 9.253 1.959 ( -0.862 2.300 0.000) 2.456 1.985 ( 0.785 -1.970 0.000) 2.121 2.113 ( -0.203 -1.517 0.000) 1.530 2.139 ( 0.222 -0.969 0.000) 0.994 2.251 ( 2.576 -2.256 0.000) 3.424 2.305 ( -8.785 7.728 0.000) 11.700 2.321 ( 7.043 -1.237 0.000) 7.150 2.433 ( 0.667 0.456 0.000) 0.808 2.460 ( -1.771 -6.541 0.000) 6.776 2.693 ( -8.105 1.987 0.000) 8.345 2.729 ( 1.128 4.615 0.000) 4.751 2.823 ( -1.650 4.880 0.000) 5.151 2.867 ( 1.829 2.158 0.000) 2.829 2.886 ( 2.800 1.680 0.000) 3.265 2.932 ( 1.064 -0.257 0.000) 1.095 3.041 ( 1.448 0.467 0.000) 1.521 3.098 ( -1.790 2.342 0.000) 2.948 3.141 ( -1.716 3.013 0.000) 3.467 3.257 ( 3.837 3.728 0.000) 5.350 3.279 ( 7.423 -5.517 0.000) 9.248 4.026 ( 2.207 -10.141 0.000) 10.378 4.149 ( -2.717 -8.209 0.000) 8.647 4.170 ( 1.953 -3.148 0.000) 3.704 4.249 ( -1.646 -2.606 0.000) 3.082 4.321 ( 2.350 -2.911 0.000) 3.741 4.378 ( -0.649 -1.822 0.000) 1.934 4.444 ( -1.335 4.251 0.000) 4.456 4.478 ( -2.822 5.113 0.000) 5.840 4.620 ( 1.992 -1.915 0.000) 2.763 4.661 ( -0.504 -3.555 0.000) 3.590 5.080 ( -0.396 -0.782 0.000) 0.877 5.118 ( -0.815 -0.756 0.000) 1.112 5.149 ( 1.797 -0.855 0.000) 1.990 5.211 ( -0.194 -4.734 0.000) 4.738 5.642 ( 1.848 7.023 0.000) 7.262 5.740 ( 5.682 -1.137 0.000) 5.794 5.845 ( -2.604 -0.515 0.000) 2.654 5.860 ( -3.184 2.366 0.000) 3.968 5.939 ( -4.834 10.143 0.000) 11.237 5.965 ( -3.002 -0.565 0.000) 3.055 6.064 ( 1.199 0.078 0.000) 1.202 6.242 ( -7.485 5.510 0.000) 9.295 6.333 ( -3.393 10.571 0.000) 11.102 6.378 ( 0.514 -1.499 0.000) 1.585 6.489 ( -0.119 0.340 0.000) 0.360 6.508 ( -0.775 -0.782 0.000) 1.101 7.037 ( 3.869 -3.019 0.000) 4.907 7.102 ( -2.004 5.890 0.000) 6.222 7.213 ( 5.874 -5.772 0.000) 8.236 7.402 ( -3.643 -0.224 0.000) 3.650 7.649 ( 3.640 0.437 0.000) 3.666 7.725 ( 2.689 -4.084 0.000) 4.890 7.883 ( 4.344 -2.351 0.000) 4.939 7.925 ( 0.391 -1.142 0.000) 1.207 7.993 ( 0.532 -1.084 0.000) 1.207 8.022 ( -0.370 -3.400 0.000) 3.420 8.036 ( -1.091 -0.410 0.000) 1.165 8.053 ( -0.851 -1.783 0.000) 1.976 ======================= Grid point 7 (6/48) ======================= q-point: (-0.50 0.17 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( -7.100 5.759 0.000) 9.141 0.485 ( 7.100 5.759 0.000) 9.141 0.608 ( -7.443 5.024 0.000) 8.980 0.608 ( 7.443 5.024 0.000) 8.980 0.803 ( -2.863 4.575 0.000) 5.397 0.803 ( 2.863 4.575 0.000) 5.397 0.951 ( -0.562 6.909 0.000) 6.932 0.951 ( 0.562 6.909 0.000) 6.932 1.071 ( -0.956 1.674 0.000) 1.928 1.071 ( 0.956 1.674 0.000) 1.928 1.284 ( -1.571 -6.105 0.000) 6.304 1.284 ( 1.571 -6.105 0.000) 6.304 1.344 ( -13.996 7.021 0.000) 15.658 1.344 ( 13.996 7.021 0.000) 15.658 1.413 ( -0.705 -3.555 0.000) 3.625 1.413 ( 0.705 -3.555 0.000) 3.625 1.448 ( -7.364 4.174 0.000) 8.465 1.448 ( 7.364 4.174 0.000) 8.465 1.521 ( -3.091 0.811 0.000) 3.196 1.521 ( 3.091 0.811 0.000) 3.196 1.675 ( -1.069 -0.237 0.000) 1.095 1.675 ( 1.069 -0.237 0.000) 1.095 1.751 ( -0.906 -1.924 0.000) 2.127 1.751 ( 0.906 -1.924 0.000) 2.127 1.850 ( -1.870 -0.077 0.000) 1.872 1.850 ( 1.870 -0.077 0.000) 1.872 1.970 ( -1.599 2.085 0.000) 2.627 1.970 ( 1.599 2.085 0.000) 2.627 2.122 ( -1.222 -0.791 0.000) 1.456 2.122 ( 1.222 -0.791 0.000) 1.456 2.255 ( -0.987 0.595 0.000) 1.153 2.255 ( 0.987 0.595 0.000) 1.153 2.419 ( -2.537 -2.975 0.000) 3.909 2.419 ( 2.537 -2.975 0.000) 3.909 2.525 ( -8.814 0.667 0.000) 8.839 2.525 ( 8.814 0.667 0.000) 8.839 2.772 ( -2.909 2.693 0.000) 3.964 2.772 ( 2.909 2.693 0.000) 3.964 2.898 ( -1.197 1.898 0.000) 2.244 2.898 ( 1.197 1.898 0.000) 2.244 3.004 ( -4.826 2.415 0.000) 5.397 3.004 ( 4.826 2.415 0.000) 5.397 3.104 ( -2.065 1.981 0.000) 2.862 3.104 ( 2.065 1.981 0.000) 2.862 3.319 ( -1.774 -0.568 0.000) 1.863 3.319 ( 1.774 -0.568 0.000) 1.863 4.085 ( -3.618 -9.206 0.000) 9.892 4.085 ( 3.618 -9.206 0.000) 9.892 4.212 ( -2.219 -2.917 0.000) 3.665 4.212 ( 2.219 -2.917 0.000) 3.665 4.360 ( -1.458 -2.186 0.000) 2.628 4.360 ( 1.458 -2.186 0.000) 2.628 4.439 ( -1.016 5.268 0.000) 5.365 4.439 ( 1.016 5.268 0.000) 5.365 4.648 ( -0.937 -3.756 0.000) 3.871 4.648 ( 0.937 -3.756 0.000) 3.871 5.094 ( -1.510 -0.515 0.000) 1.596 5.094 ( 1.510 -0.515 0.000) 1.596 5.183 ( -1.935 -1.710 0.000) 2.582 5.183 ( 1.935 -1.710 0.000) 2.582 5.716 ( -6.120 7.630 0.000) 9.782 5.716 ( 6.120 7.630 0.000) 9.782 5.852 ( -5.067 1.487 0.000) 5.281 5.852 ( 5.067 1.487 0.000) 5.281 5.896 ( -3.519 -5.037 0.000) 6.145 5.896 ( 3.519 -5.037 0.000) 6.145 6.116 ( -4.891 5.236 0.000) 7.165 6.116 ( 4.891 5.236 0.000) 7.165 6.365 ( -2.495 2.854 0.000) 3.791 6.365 ( 2.495 2.854 0.000) 3.791 6.490 ( -0.600 2.603 0.000) 2.672 6.490 ( 0.600 2.603 0.000) 2.672 7.077 ( -0.750 -0.386 0.000) 0.843 7.077 ( 0.750 -0.386 0.000) 0.843 7.310 ( -5.474 -1.309 0.000) 5.629 7.310 ( 5.474 -1.309 0.000) 5.629 7.717 ( -2.719 -1.565 0.000) 3.137 7.717 ( 2.719 -1.565 0.000) 3.137 7.930 ( -0.356 -1.114 0.000) 1.170 7.930 ( 0.356 -1.114 0.000) 1.170 8.008 ( -1.041 -3.525 0.000) 3.676 8.008 ( 1.041 -3.525 0.000) 3.676 8.035 ( -0.866 -0.633 0.000) 1.073 8.035 ( 0.866 -0.633 0.000) 1.073 ======================= Grid point 10 (7/48) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 0.000 12.030 0.000) 12.030 0.671 ( 0.000 15.157 0.000) 15.157 0.738 ( 0.000 5.434 0.000) 5.434 0.809 ( 0.000 7.236 0.000) 7.236 0.910 ( 0.000 2.943 0.000) 2.943 0.914 ( 0.000 0.493 0.000) 0.493 1.076 ( 0.000 -5.484 0.000) 5.484 1.099 ( 0.000 3.289 0.000) 3.289 1.118 ( 0.000 -1.828 0.000) 1.828 1.132 ( 0.000 3.380 0.000) 3.380 1.191 ( 0.000 3.367 0.000) 3.367 1.191 ( 0.000 -5.835 0.000) 5.835 1.272 ( 0.000 7.346 0.000) 7.346 1.291 ( 0.000 2.964 0.000) 2.964 1.363 ( 0.000 18.852 0.000) 18.852 1.419 ( 0.000 7.159 0.000) 7.159 1.475 ( 0.000 0.179 0.000) 0.179 1.507 ( 0.000 0.045 0.000) 0.045 1.617 ( 0.000 -6.614 0.000) 6.614 1.633 ( 0.000 0.222 0.000) 0.222 1.669 ( 0.000 -0.895 0.000) 0.895 1.690 ( 0.000 -5.340 0.000) 5.340 1.711 ( 0.000 1.838 0.000) 1.838 1.778 ( 0.000 -1.027 0.000) 1.027 1.827 ( 0.000 -6.562 0.000) 6.562 1.940 ( 0.000 3.230 0.000) 3.230 1.960 ( 0.000 0.924 0.000) 0.924 2.072 ( 0.000 -6.236 0.000) 6.236 2.086 ( 0.000 -0.935 0.000) 0.935 2.120 ( 0.000 -2.199 0.000) 2.199 2.182 ( 0.000 6.667 0.000) 6.667 2.184 ( 0.000 -4.799 0.000) 4.799 2.264 ( 0.000 -10.936 0.000) 10.936 2.401 ( 0.000 -3.205 0.000) 3.205 2.533 ( 0.000 4.676 0.000) 4.676 2.797 ( 0.000 -5.883 0.000) 5.883 2.839 ( 0.000 -1.154 0.000) 1.154 2.843 ( 0.000 2.815 0.000) 2.815 2.866 ( 0.000 2.732 0.000) 2.732 2.871 ( 0.000 -2.199 0.000) 2.199 3.034 ( 0.000 0.704 0.000) 0.704 3.049 ( 0.000 0.060 0.000) 0.060 3.065 ( 0.000 11.550 0.000) 11.550 3.231 ( 0.000 2.149 0.000) 2.149 3.277 ( 0.000 9.229 0.000) 9.229 3.369 ( 0.000 9.832 0.000) 9.832 3.749 ( 0.000 -13.039 0.000) 13.039 3.940 ( 0.000 -14.164 0.000) 14.164 4.103 ( 0.000 -0.592 0.000) 0.592 4.228 ( 0.000 -1.919 0.000) 1.919 4.232 ( 0.000 -1.793 0.000) 1.793 4.277 ( 0.000 -7.115 0.000) 7.115 4.525 ( 0.000 2.743 0.000) 2.743 4.576 ( 0.000 2.395 0.000) 2.395 4.592 ( 0.000 -0.318 0.000) 0.318 4.629 ( 0.000 -0.742 0.000) 0.742 5.076 ( 0.000 -0.253 0.000) 0.253 5.105 ( 0.000 -0.921 0.000) 0.921 5.110 ( 0.000 -0.663 0.000) 0.663 5.131 ( 0.000 -2.107 0.000) 2.107 5.632 ( 0.000 0.064 0.000) 0.064 5.770 ( 0.000 -1.400 0.000) 1.400 5.885 ( 0.000 -0.089 0.000) 0.089 5.887 ( 0.000 0.052 0.000) 0.052 5.977 ( 0.000 5.200 0.000) 5.200 6.125 ( 0.000 5.307 0.000) 5.307 6.244 ( 0.000 12.005 0.000) 12.005 6.324 ( 0.000 -2.673 0.000) 2.673 6.392 ( 0.000 -7.378 0.000) 7.378 6.397 ( 0.000 3.268 0.000) 3.268 6.460 ( 0.000 -1.790 0.000) 1.790 6.576 ( 0.000 -0.852 0.000) 0.852 6.970 ( 0.000 -1.248 0.000) 1.248 6.987 ( 0.000 -1.362 0.000) 1.362 7.309 ( 0.000 7.385 0.000) 7.385 7.434 ( 0.000 -0.399 0.000) 0.399 7.655 ( 0.000 3.835 0.000) 3.835 7.679 ( 0.000 1.892 0.000) 1.892 7.789 ( 0.000 -2.765 0.000) 2.765 7.902 ( 0.000 -1.165 0.000) 1.165 7.927 ( 0.000 -4.984 0.000) 4.984 7.989 ( 0.000 0.279 0.000) 0.279 8.002 ( 0.000 -3.295 0.000) 3.295 8.025 ( 0.000 -1.360 0.000) 1.360 ======================= Grid point 11 (8/48) ======================= q-point: ( 0.25 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 3.778 10.839 0.000) 11.478 0.659 ( -0.520 12.834 0.000) 12.844 0.749 ( 0.930 4.068 0.000) 4.173 0.767 ( -2.528 8.741 0.000) 9.099 0.876 ( -3.168 1.954 0.000) 3.722 0.928 ( -1.459 0.567 0.000) 1.565 1.068 ( 0.508 -3.489 0.000) 3.526 1.075 ( 0.964 1.863 0.000) 2.097 1.149 ( 0.188 -5.025 0.000) 5.028 1.158 ( 1.459 4.678 0.000) 4.900 1.190 ( -0.359 0.261 0.000) 0.444 1.219 ( 1.075 4.422 0.000) 4.551 1.264 ( -1.529 -2.321 0.000) 2.779 1.273 ( 0.272 4.875 0.000) 4.883 1.412 ( 0.792 7.239 0.000) 7.282 1.449 ( 7.785 14.387 0.000) 16.358 1.463 ( -0.913 1.058 0.000) 1.398 1.492 ( -1.491 -1.387 0.000) 2.036 1.626 ( -3.758 0.702 0.000) 3.823 1.628 ( 1.572 -4.573 0.000) 4.836 1.648 ( 1.221 -0.184 0.000) 1.235 1.681 ( -0.875 -3.917 0.000) 4.013 1.715 ( 0.104 0.549 0.000) 0.559 1.778 ( -0.134 -1.823 0.000) 1.828 1.818 ( -0.764 -4.494 0.000) 4.558 1.937 ( -4.764 4.436 0.000) 6.510 1.963 ( 2.004 1.338 0.000) 2.410 2.025 ( -4.588 3.038 0.000) 5.503 2.091 ( 0.576 -0.382 0.000) 0.691 2.092 ( 1.771 -4.059 0.000) 4.428 2.219 ( 4.065 -1.648 0.000) 4.386 2.267 ( 0.155 -9.688 0.000) 9.689 2.277 ( 5.089 -2.126 0.000) 5.515 2.402 ( 1.065 -3.168 0.000) 3.342 2.449 ( -7.046 5.193 0.000) 8.753 2.674 ( -8.516 -3.627 0.000) 9.257 2.822 ( -1.226 3.494 0.000) 3.703 2.828 ( -0.864 -0.351 0.000) 0.932 2.889 ( 1.284 -2.211 0.000) 2.557 2.899 ( 1.252 0.334 0.000) 1.296 3.068 ( 3.451 1.929 0.000) 3.954 3.081 ( 1.679 10.075 0.000) 10.214 3.122 ( 2.988 -0.469 0.000) 3.024 3.209 ( -2.276 2.601 0.000) 3.457 3.307 ( 3.172 7.868 0.000) 8.483 3.374 ( 0.228 8.291 0.000) 8.295 3.784 ( 3.367 -12.639 0.000) 13.080 3.921 ( -2.109 -13.453 0.000) 13.617 4.119 ( 1.633 -1.043 0.000) 1.938 4.203 ( -1.930 -1.606 0.000) 2.511 4.244 ( 0.747 -3.615 0.000) 3.691 4.272 ( -0.492 -7.024 0.000) 7.041 4.519 ( -0.250 3.045 0.000) 3.055 4.557 ( -1.685 2.844 0.000) 3.306 4.594 ( 0.144 -0.837 0.000) 0.849 4.618 ( -0.971 -0.840 0.000) 1.284 5.077 ( 0.548 0.528 0.000) 0.761 5.106 ( -0.330 -0.256 0.000) 0.418 5.127 ( 1.483 -1.271 0.000) 1.954 5.142 ( 0.723 -2.220 0.000) 2.334 5.659 ( 2.918 -0.293 0.000) 2.933 5.781 ( 0.671 -3.871 0.000) 3.929 5.833 ( -3.825 -0.297 0.000) 3.837 5.851 ( -4.096 -0.972 0.000) 4.210 5.984 ( 1.899 9.688 0.000) 9.873 6.160 ( 3.006 5.249 0.000) 6.049 6.208 ( -4.928 12.254 0.000) 13.208 6.323 ( -5.605 3.658 0.000) 6.693 6.336 ( 1.215 -2.472 0.000) 2.755 6.423 ( 3.057 -6.995 0.000) 7.634 6.426 ( -4.421 -0.515 0.000) 4.451 6.526 ( -1.386 0.685 0.000) 1.546 6.993 ( 4.808 0.030 0.000) 4.808 7.119 ( 8.218 -3.840 0.000) 9.071 7.244 ( -6.021 6.696 0.000) 9.005 7.391 ( -4.547 -1.036 0.000) 4.663 7.682 ( 2.240 3.116 0.000) 3.838 7.704 ( 1.682 1.131 0.000) 2.027 7.824 ( 3.300 -3.410 0.000) 4.745 7.906 ( -0.010 -2.711 0.000) 2.711 7.929 ( 0.414 -3.049 0.000) 3.077 7.980 ( -1.116 -0.044 0.000) 1.117 8.003 ( 0.153 -2.841 0.000) 2.845 8.016 ( -0.644 -1.252 0.000) 1.408 ======================= Grid point 12 (9/48) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( -2.813 8.178 0.000) 8.648 0.639 ( 2.813 8.178 0.000) 8.648 0.748 ( -0.858 8.616 0.000) 8.658 0.748 ( 0.858 8.616 0.000) 8.658 0.864 ( -2.934 0.453 0.000) 2.969 0.864 ( 2.934 0.453 0.000) 2.969 1.093 ( -1.248 -1.169 0.000) 1.710 1.093 ( 1.248 -1.169 0.000) 1.710 1.168 ( -3.461 1.270 0.000) 3.687 1.168 ( 3.461 1.270 0.000) 3.687 1.181 ( -0.770 5.544 0.000) 5.597 1.181 ( 0.770 5.544 0.000) 5.597 1.276 ( -0.281 -3.289 0.000) 3.301 1.276 ( 0.281 -3.289 0.000) 3.301 1.425 ( -1.463 1.365 0.000) 2.001 1.425 ( 1.463 1.365 0.000) 2.001 1.515 ( -2.928 -0.979 0.000) 3.088 1.515 ( 2.928 -0.979 0.000) 3.088 1.658 ( -1.269 1.355 0.000) 1.857 1.658 ( 1.269 1.355 0.000) 1.857 1.661 ( -0.603 1.363 0.000) 1.490 1.661 ( 0.603 1.363 0.000) 1.490 1.728 ( -5.152 5.240 0.000) 7.348 1.728 ( 5.152 5.240 0.000) 7.348 1.814 ( -1.557 -1.319 0.000) 2.041 1.814 ( 1.557 -1.319 0.000) 2.041 1.997 ( -1.166 1.169 0.000) 1.651 1.997 ( 1.166 1.169 0.000) 1.651 2.110 ( -0.582 -0.682 0.000) 0.896 2.110 ( 0.582 -0.682 0.000) 0.896 2.262 ( -0.866 -3.737 0.000) 3.836 2.262 ( 0.866 -3.737 0.000) 3.836 2.344 ( -3.108 -0.584 0.000) 3.162 2.344 ( 3.108 -0.584 0.000) 3.162 2.505 ( -8.756 -3.031 0.000) 9.266 2.505 ( 8.756 -3.031 0.000) 9.266 2.814 ( -0.371 1.765 0.000) 1.803 2.814 ( 0.371 1.765 0.000) 1.803 2.906 ( -0.357 -1.329 0.000) 1.376 2.906 ( 0.357 -1.329 0.000) 1.376 3.116 ( -1.055 6.186 0.000) 6.276 3.116 ( 1.055 6.186 0.000) 6.276 3.151 ( -3.186 2.275 0.000) 3.915 3.151 ( 3.186 2.275 0.000) 3.915 3.363 ( -1.797 6.163 0.000) 6.420 3.363 ( 1.797 6.163 0.000) 6.420 3.860 ( -4.086 -12.474 0.000) 13.126 3.860 ( 4.086 -12.474 0.000) 13.126 4.160 ( -2.452 -1.603 0.000) 2.929 4.160 ( 2.452 -1.603 0.000) 2.929 4.260 ( -0.798 -6.046 0.000) 6.099 4.260 ( 0.798 -6.046 0.000) 6.099 4.527 ( -1.157 3.265 0.000) 3.464 4.527 ( 1.157 3.265 0.000) 3.464 4.601 ( -0.692 -1.063 0.000) 1.268 4.601 ( 0.692 -1.063 0.000) 1.268 5.094 ( -0.962 0.538 0.000) 1.103 5.094 ( 0.962 0.538 0.000) 1.103 5.146 ( -0.418 -1.713 0.000) 1.763 5.146 ( 0.418 -1.713 0.000) 1.763 5.741 ( -5.456 -0.859 0.000) 5.523 5.741 ( 5.456 -0.859 0.000) 5.523 5.793 ( -1.203 -3.577 0.000) 3.774 5.793 ( 1.203 -3.577 0.000) 3.774 6.074 ( -7.192 13.437 0.000) 15.240 6.074 ( 7.192 13.437 0.000) 15.240 6.227 ( -4.178 4.996 0.000) 6.513 6.227 ( 4.178 4.996 0.000) 6.513 6.366 ( -1.997 -1.618 0.000) 2.570 6.366 ( 1.997 -1.618 0.000) 2.570 6.489 ( -3.171 -4.169 0.000) 5.238 6.489 ( 3.171 -4.169 0.000) 5.238 7.112 ( -7.160 3.836 0.000) 8.123 7.112 ( 7.160 3.836 0.000) 8.123 7.272 ( -7.594 -2.459 0.000) 7.982 7.272 ( 7.594 -2.459 0.000) 7.982 7.715 ( -0.748 1.641 0.000) 1.804 7.715 ( 0.748 1.641 0.000) 1.804 7.884 ( -2.370 -4.437 0.000) 5.030 7.884 ( 2.370 -4.437 0.000) 5.030 7.950 ( -1.647 -0.465 0.000) 1.712 7.950 ( 1.647 -0.465 0.000) 1.712 8.007 ( -0.293 -1.845 0.000) 1.868 8.007 ( 0.293 -1.845 0.000) 1.868 ======================= Grid point 15 (10/48) ======================= q-point: ( 0.00 -0.50 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 0.000 -6.208 0.000) 6.208 0.725 ( 0.000 6.208 0.000) 6.208 0.930 ( 0.000 -3.106 0.000) 3.106 0.930 ( 0.000 3.106 0.000) 3.106 0.960 ( 0.000 -4.134 0.000) 4.134 0.960 ( 0.000 4.134 0.000) 4.134 0.965 ( 0.000 -12.895 0.000) 12.895 0.965 ( 0.000 12.895 0.000) 12.895 1.073 ( 0.000 -0.576 0.000) 0.576 1.073 ( 0.000 0.576 0.000) 0.576 1.187 ( 0.000 -1.580 0.000) 1.580 1.187 ( 0.000 1.580 0.000) 1.580 1.456 ( 0.000 -7.347 0.000) 7.347 1.456 ( 0.000 7.347 0.000) 7.347 1.502 ( 0.000 -2.387 0.000) 2.387 1.502 ( 0.000 2.387 0.000) 2.387 1.508 ( 0.000 -9.484 0.000) 9.484 1.508 ( 0.000 9.484 0.000) 9.484 1.574 ( 0.000 -3.581 0.000) 3.581 1.574 ( 0.000 3.581 0.000) 3.581 1.684 ( 0.000 -5.170 0.000) 5.170 1.684 ( 0.000 5.170 0.000) 5.170 1.720 ( 0.000 -4.556 0.000) 4.556 1.720 ( 0.000 4.556 0.000) 4.556 1.840 ( 0.000 -14.836 0.000) 14.836 1.840 ( 0.000 14.836 0.000) 14.836 2.056 ( 0.000 -6.777 0.000) 6.777 2.056 ( 0.000 6.777 0.000) 6.777 2.063 ( 0.000 -7.990 0.000) 7.990 2.063 ( 0.000 7.990 0.000) 7.990 2.087 ( 0.000 -0.914 0.000) 0.914 2.087 ( 0.000 0.914 0.000) 0.914 2.310 ( 0.000 -5.452 0.000) 5.452 2.310 ( 0.000 5.452 0.000) 5.452 2.658 ( 0.000 -6.937 0.000) 6.937 2.658 ( 0.000 6.937 0.000) 6.937 2.838 ( 0.000 -0.912 0.000) 0.912 2.838 ( 0.000 0.912 0.000) 0.912 2.882 ( 0.000 -0.771 0.000) 0.771 2.882 ( 0.000 0.771 0.000) 0.771 3.046 ( 0.000 -0.377 0.000) 0.377 3.046 ( 0.000 0.377 0.000) 0.377 3.224 ( 0.000 -3.483 0.000) 3.483 3.224 ( 0.000 3.483 0.000) 3.483 3.494 ( 0.000 -11.437 0.000) 11.437 3.494 ( 0.000 11.437 0.000) 11.437 3.630 ( 0.000 -14.838 0.000) 14.838 3.630 ( 0.000 14.838 0.000) 14.838 4.145 ( 0.000 -4.711 0.000) 4.711 4.145 ( 0.000 4.711 0.000) 4.711 4.210 ( 0.000 -0.183 0.000) 0.183 4.210 ( 0.000 0.183 0.000) 0.183 4.572 ( 0.000 -1.684 0.000) 1.684 4.572 ( 0.000 1.684 0.000) 1.684 4.613 ( 0.000 -1.151 0.000) 1.151 4.613 ( 0.000 1.151 0.000) 1.151 5.085 ( 0.000 -0.915 0.000) 0.915 5.085 ( 0.000 0.915 0.000) 0.915 5.106 ( 0.000 -0.429 0.000) 0.429 5.106 ( 0.000 0.429 0.000) 0.429 5.678 ( 0.000 -4.247 0.000) 4.247 5.678 ( 0.000 4.247 0.000) 4.247 5.886 ( 0.000 -0.124 0.000) 0.124 5.886 ( 0.000 0.124 0.000) 0.124 6.151 ( 0.000 -6.466 0.000) 6.466 6.151 ( 0.000 6.466 0.000) 6.466 6.276 ( 0.000 -0.174 0.000) 0.174 6.276 ( 0.000 0.174 0.000) 0.174 6.406 ( 0.000 -3.830 0.000) 3.830 6.406 ( 0.000 3.830 0.000) 3.830 6.502 ( 0.000 -6.028 0.000) 6.028 6.502 ( 0.000 6.028 0.000) 6.028 6.963 ( 0.000 -0.640 0.000) 0.640 6.963 ( 0.000 0.640 0.000) 0.640 7.409 ( 0.000 -2.496 0.000) 2.496 7.409 ( 0.000 2.496 0.000) 2.496 7.728 ( 0.000 -2.826 0.000) 2.826 7.728 ( 0.000 2.826 0.000) 2.826 7.774 ( 0.000 -7.146 0.000) 7.146 7.774 ( 0.000 7.146 0.000) 7.146 7.939 ( 0.000 -2.472 0.000) 2.472 7.939 ( 0.000 2.472 0.000) 2.472 8.001 ( 0.000 -0.865 0.000) 0.865 8.001 ( 0.000 0.865 0.000) 0.865 ======================= Grid point 17 (11/48) ======================= q-point: ( 0.25 -0.50 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 1.734 -5.161 0.000) 5.444 0.742 ( 1.734 5.161 0.000) 5.444 0.871 ( -4.543 -6.325 0.000) 7.787 0.871 ( -4.543 6.325 0.000) 7.787 0.950 ( -0.412 -5.684 0.000) 5.699 0.950 ( -0.412 5.684 0.000) 5.699 0.975 ( -0.012 -10.863 0.000) 10.863 0.975 ( -0.012 10.863 0.000) 10.863 1.104 ( 2.998 -2.427 0.000) 3.857 1.104 ( 2.998 2.427 0.000) 3.857 1.200 ( 0.739 -1.532 0.000) 1.701 1.200 ( 0.739 1.532 0.000) 1.701 1.413 ( -3.059 -6.600 0.000) 7.274 1.413 ( -3.059 6.600 0.000) 7.274 1.481 ( -3.789 -5.324 0.000) 6.535 1.481 ( -3.789 5.324 0.000) 6.535 1.526 ( 1.722 -4.700 0.000) 5.005 1.526 ( 1.722 4.700 0.000) 5.005 1.551 ( -0.398 -3.999 0.000) 4.019 1.551 ( -0.398 3.999 0.000) 4.019 1.689 ( 0.723 -4.203 0.000) 4.264 1.689 ( 0.723 4.203 0.000) 4.264 1.725 ( -0.089 -3.189 0.000) 3.190 1.725 ( -0.089 3.189 0.000) 3.190 1.886 ( 4.381 -12.921 0.000) 13.644 1.886 ( 4.381 12.921 0.000) 13.644 2.043 ( -2.020 -2.386 0.000) 3.127 2.043 ( -2.020 2.386 0.000) 3.127 2.082 ( 1.867 -6.564 0.000) 6.824 2.082 ( 1.867 6.564 0.000) 6.824 2.120 ( 2.352 -4.888 0.000) 5.425 2.120 ( 2.352 4.888 0.000) 5.425 2.318 ( 1.876 -4.376 0.000) 4.761 2.318 ( 1.876 4.376 0.000) 4.761 2.566 ( -7.811 -5.947 0.000) 9.817 2.566 ( -7.811 5.947 0.000) 9.817 2.844 ( 0.669 -1.793 0.000) 1.913 2.844 ( 0.669 1.793 0.000) 1.913 2.878 ( -0.607 -2.031 0.000) 2.120 2.878 ( -0.607 2.031 0.000) 2.120 3.103 ( 4.564 -1.281 0.000) 4.741 3.103 ( 4.564 1.281 0.000) 4.741 3.215 ( -1.080 -2.592 0.000) 2.808 3.215 ( -1.080 2.592 0.000) 2.808 3.525 ( 2.875 -12.017 0.000) 12.356 3.525 ( 2.875 12.017 0.000) 12.356 3.620 ( -1.123 -14.570 0.000) 14.613 3.620 ( -1.123 14.570 0.000) 14.613 4.148 ( 0.440 -4.051 0.000) 4.075 4.148 ( 0.440 4.051 0.000) 4.075 4.195 ( -1.410 -0.989 0.000) 1.723 4.195 ( -1.410 0.989 0.000) 1.723 4.569 ( -0.083 -1.744 0.000) 1.746 4.569 ( -0.083 1.744 0.000) 1.746 4.600 ( -1.203 -1.316 0.000) 1.783 4.600 ( -1.203 1.316 0.000) 1.783 5.098 ( 1.136 -1.378 0.000) 1.787 5.098 ( 1.136 1.378 0.000) 1.787 5.111 ( 0.440 -0.825 0.000) 0.935 5.111 ( 0.440 0.825 0.000) 0.935 5.690 ( 1.465 -3.346 0.000) 3.653 5.690 ( 1.465 3.346 0.000) 3.653 5.835 ( -4.697 -0.486 0.000) 4.722 5.835 ( -4.697 0.486 0.000) 4.722 6.198 ( 4.810 -6.960 0.000) 8.460 6.198 ( 4.810 6.960 0.000) 8.460 6.289 ( 1.322 -0.268 0.000) 1.349 6.289 ( 1.322 0.268 0.000) 1.349 6.368 ( -2.929 -2.470 0.000) 3.831 6.368 ( -2.929 2.470 0.000) 3.831 6.455 ( -5.236 -6.175 0.000) 8.096 6.455 ( -5.236 6.175 0.000) 8.096 7.040 ( 7.365 -3.624 0.000) 8.209 7.040 ( 7.365 3.624 0.000) 8.209 7.349 ( -5.931 -3.318 0.000) 6.796 7.349 ( -5.931 3.318 0.000) 6.796 7.752 ( 1.976 -3.220 0.000) 3.778 7.752 ( 1.976 3.220 0.000) 3.778 7.782 ( 0.574 -6.226 0.000) 6.252 7.782 ( 0.574 6.226 0.000) 6.252 7.947 ( 0.866 -2.262 0.000) 2.422 7.947 ( 0.866 2.262 0.000) 2.422 7.991 ( -0.984 -1.025 0.000) 1.421 7.991 ( -0.984 1.025 0.000) 1.421 ======================= Grid point 19 (12/48) ======================= q-point: (-0.50 -0.50 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -3.475 -5.503 0.000) 6.508 0.791 ( 3.475 -5.503 0.000) 6.508 0.791 ( -3.475 5.503 0.000) 6.508 0.791 ( 3.475 5.503 0.000) 6.508 0.959 ( -1.175 -9.142 0.000) 9.217 0.959 ( 1.175 -9.142 0.000) 9.217 0.959 ( -1.175 9.142 0.000) 9.217 0.959 ( 1.175 9.142 0.000) 9.217 1.174 ( -3.585 -1.508 0.000) 3.890 1.174 ( -3.585 1.508 0.000) 3.890 1.174 ( 3.585 -1.508 0.000) 3.890 1.174 ( 3.585 1.508 0.000) 3.890 1.404 ( -2.813 -5.608 0.000) 6.274 1.404 ( 2.813 -5.608 0.000) 6.274 1.404 ( -2.813 5.608 0.000) 6.274 1.404 ( 2.813 5.608 0.000) 6.274 1.549 ( -0.504 -5.910 0.000) 5.931 1.549 ( 0.504 -5.910 0.000) 5.931 1.549 ( -0.504 5.910 0.000) 5.931 1.549 ( 0.504 5.910 0.000) 5.931 1.711 ( -1.254 -2.951 0.000) 3.207 1.711 ( 1.254 -2.951 0.000) 3.207 1.711 ( -1.254 2.951 0.000) 3.207 1.711 ( 1.254 2.951 0.000) 3.207 1.979 ( -4.633 -6.779 0.000) 8.211 1.979 ( 4.633 -6.779 0.000) 8.211 1.979 ( -4.633 6.779 0.000) 8.211 1.979 ( 4.633 6.779 0.000) 8.211 2.122 ( -1.806 -4.655 0.000) 4.993 2.122 ( 1.806 -4.655 0.000) 4.993 2.122 ( -1.806 4.655 0.000) 4.993 2.122 ( 1.806 4.655 0.000) 4.993 2.413 ( -7.501 -4.965 0.000) 8.996 2.413 ( 7.501 -4.965 0.000) 8.996 2.413 ( -7.501 4.965 0.000) 8.996 2.413 ( 7.501 4.965 0.000) 8.996 2.861 ( -1.031 -2.609 0.000) 2.806 2.861 ( 1.031 -2.609 0.000) 2.806 2.861 ( -1.031 2.609 0.000) 2.806 2.861 ( 1.031 2.609 0.000) 2.806 3.178 ( -2.933 -0.251 0.000) 2.944 3.178 ( -2.933 0.251 0.000) 2.944 3.178 ( 2.933 -0.251 0.000) 2.944 3.178 ( 2.933 0.251 0.000) 2.944 3.583 ( -2.744 -13.444 0.000) 13.721 3.583 ( 2.744 -13.444 0.000) 13.721 3.583 ( -2.744 13.444 0.000) 13.721 3.583 ( 2.744 13.444 0.000) 13.721 4.166 ( -1.387 -2.471 0.000) 2.833 4.166 ( 1.387 -2.471 0.000) 2.833 4.166 ( -1.387 2.471 0.000) 2.833 4.166 ( 1.387 2.471 0.000) 2.833 4.577 ( -0.939 -1.624 0.000) 1.876 4.577 ( 0.939 -1.624 0.000) 1.876 4.577 ( -0.939 1.624 0.000) 1.876 4.577 ( 0.939 1.624 0.000) 1.876 5.114 ( -0.336 -1.327 0.000) 1.369 5.114 ( 0.336 -1.327 0.000) 1.369 5.114 ( -0.336 1.327 0.000) 1.369 5.114 ( 0.336 1.327 0.000) 1.369 5.743 ( -4.165 -1.210 0.000) 4.337 5.743 ( -4.165 1.210 0.000) 4.337 5.743 ( 4.165 -1.210 0.000) 4.337 5.743 ( 4.165 1.210 0.000) 4.337 6.310 ( -4.574 -3.335 0.000) 5.661 6.310 ( 4.574 -3.335 0.000) 5.661 6.310 ( -4.574 3.335 0.000) 5.661 6.310 ( 4.574 3.335 0.000) 5.661 6.333 ( -5.100 -8.636 0.000) 10.030 6.333 ( 5.100 -8.636 0.000) 10.030 6.333 ( -5.100 8.636 0.000) 10.030 6.333 ( 5.100 8.636 0.000) 10.030 7.203 ( -8.862 -4.168 0.000) 9.793 7.203 ( -8.862 4.168 0.000) 9.793 7.203 ( 8.862 -4.168 0.000) 9.793 7.203 ( 8.862 4.168 0.000) 9.793 7.782 ( -0.821 -4.578 0.000) 4.651 7.782 ( 0.821 -4.578 0.000) 4.651 7.782 ( -0.821 4.578 0.000) 4.651 7.782 ( 0.821 4.578 0.000) 4.651 7.968 ( -1.256 -1.660 0.000) 2.082 7.968 ( 1.256 -1.660 0.000) 2.082 7.968 ( -1.256 1.660 0.000) 2.082 7.968 ( 1.256 1.660 0.000) 2.082 ======================= Grid point 35 (13/48) ======================= q-point: ( 0.00 0.00 0.14) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.243 ( 0.000 0.000 11.673) 11.673 0.271 ( 0.000 0.000 12.872) 12.872 0.403 ( 0.000 0.000 2.773) 2.773 0.688 ( 0.000 0.000 31.206) 31.206 0.708 ( 0.000 0.000 -2.198) 2.198 0.727 ( 0.000 0.000 9.378) 9.378 0.811 ( 0.000 0.000 -4.677) 4.677 0.900 ( 0.000 0.000 -2.010) 2.010 0.973 ( 0.000 0.000 0.311) 0.311 1.056 ( 0.000 0.000 2.333) 2.333 1.068 ( 0.000 0.000 0.980) 0.980 1.302 ( 0.000 0.000 -6.398) 6.398 1.317 ( 0.000 0.000 0.362) 0.362 1.374 ( 0.000 0.000 -2.989) 2.989 1.394 ( 0.000 0.000 -3.197) 3.197 1.430 ( 0.000 0.000 0.141) 0.141 1.444 ( 0.000 0.000 -0.895) 0.895 1.474 ( 0.000 0.000 -4.494) 4.494 1.519 ( 0.000 0.000 -7.128) 7.128 1.544 ( 0.000 0.000 -1.317) 1.317 1.575 ( 0.000 0.000 0.008) 0.008 1.686 ( 0.000 0.000 -0.914) 0.914 1.759 ( 0.000 0.000 -4.465) 4.465 1.925 ( 0.000 0.000 0.254) 0.254 1.950 ( 0.000 0.000 2.259) 2.259 1.999 ( 0.000 0.000 -2.670) 2.670 2.022 ( 0.000 0.000 -3.117) 3.117 2.036 ( 0.000 0.000 7.189) 7.189 2.091 ( 0.000 0.000 5.380) 5.380 2.099 ( 0.000 0.000 3.285) 3.285 2.253 ( 0.000 0.000 -1.632) 1.632 2.303 ( 0.000 0.000 -8.218) 8.218 2.368 ( 0.000 0.000 7.144) 7.144 2.423 ( 0.000 0.000 0.334) 0.334 2.595 ( 0.000 0.000 -1.740) 1.740 2.635 ( 0.000 0.000 -2.204) 2.204 2.700 ( 0.000 0.000 4.084) 4.084 2.754 ( 0.000 0.000 3.443) 3.443 2.820 ( 0.000 0.000 0.745) 0.745 2.878 ( 0.000 0.000 -2.748) 2.748 2.896 ( 0.000 0.000 -1.476) 1.476 2.935 ( 0.000 0.000 -1.475) 1.475 3.060 ( 0.000 0.000 3.635) 3.635 3.089 ( 0.000 0.000 -3.684) 3.684 3.134 ( 0.000 0.000 2.275) 2.275 3.136 ( 0.000 0.000 1.820) 1.820 4.182 ( 0.000 0.000 -0.432) 0.432 4.222 ( 0.000 0.000 7.390) 7.390 4.295 ( 0.000 0.000 -2.161) 2.161 4.304 ( 0.000 0.000 -1.830) 1.830 4.351 ( 0.000 0.000 -5.889) 5.889 4.353 ( 0.000 0.000 -0.894) 0.894 4.390 ( 0.000 0.000 -0.147) 0.147 4.454 ( 0.000 0.000 -2.326) 2.326 4.740 ( 0.000 0.000 1.680) 1.680 5.030 ( 0.000 0.000 -3.348) 3.348 5.094 ( 0.000 0.000 -1.697) 1.697 5.203 ( 0.000 0.000 5.152) 5.152 5.298 ( 0.000 0.000 2.764) 2.764 5.434 ( 0.000 0.000 -6.779) 6.779 5.518 ( 0.000 0.000 0.522) 0.522 5.741 ( 0.000 0.000 0.337) 0.337 5.760 ( 0.000 0.000 -2.932) 2.932 5.809 ( 0.000 0.000 0.654) 0.654 5.879 ( 0.000 0.000 -0.015) 0.015 5.899 ( 0.000 0.000 -0.062) 0.062 5.943 ( 0.000 0.000 3.003) 3.003 6.153 ( 0.000 0.000 -0.286) 0.286 6.352 ( 0.000 0.000 1.752) 1.752 6.390 ( 0.000 0.000 -0.938) 0.938 6.566 ( 0.000 0.000 3.106) 3.106 6.569 ( 0.000 0.000 1.014) 1.014 7.004 ( 0.000 0.000 -1.278) 1.278 7.028 ( 0.000 0.000 0.632) 0.632 7.133 ( 0.000 0.000 5.942) 5.942 7.435 ( 0.000 0.000 0.097) 0.097 7.639 ( 0.000 0.000 -0.375) 0.375 7.718 ( 0.000 0.000 -0.419) 0.419 7.815 ( 0.000 0.000 -3.375) 3.375 7.942 ( 0.000 0.000 0.223) 0.223 7.957 ( 0.000 0.000 0.062) 0.062 7.961 ( 0.000 0.000 -3.269) 3.269 8.016 ( 0.000 0.000 -2.834) 2.834 8.175 ( 0.000 0.000 -2.067) 2.067 ======================= Grid point 36 (14/48) ======================= q-point: ( 0.25 0.00 0.14) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 10.547 0.000 7.067) 12.696 0.467 ( 11.226 0.000 9.499) 14.705 0.480 ( 6.543 0.000 2.189) 6.899 0.705 ( -3.406 0.000 9.407) 10.005 0.707 ( -0.118 0.000 -2.677) 2.680 0.815 ( 0.269 0.000 -4.155) 4.164 0.841 ( 17.065 0.000 18.811) 25.398 0.905 ( -5.911 0.000 0.260) 5.917 0.962 ( 6.439 0.000 0.036) 6.439 1.007 ( -5.569 0.000 1.085) 5.673 1.073 ( 1.101 0.000 2.735) 2.948 1.308 ( -0.138 0.000 -3.300) 3.303 1.324 ( 1.793 0.000 -5.516) 5.800 1.371 ( -0.414 0.000 -3.414) 3.439 1.417 ( -0.433 0.000 -3.607) 3.632 1.431 ( -1.257 0.000 -2.963) 3.218 1.456 ( 2.427 0.000 0.470) 2.472 1.467 ( 0.317 0.000 0.396) 0.507 1.489 ( -4.339 0.000 -4.959) 6.589 1.537 ( -0.887 0.000 -0.808) 1.200 1.604 ( 4.054 0.000 -1.475) 4.314 1.705 ( -3.801 0.000 -1.413) 4.055 1.723 ( 3.653 0.000 -1.054) 3.802 1.856 ( -4.641 0.000 2.789) 5.415 1.916 ( -5.063 0.000 -0.307) 5.072 1.943 ( -12.805 0.000 4.612) 13.610 1.967 ( 0.423 0.000 2.337) 2.375 2.019 ( -1.554 0.000 5.478) 5.695 2.083 ( 2.799 0.000 -3.546) 4.518 2.165 ( 4.812 0.000 0.942) 4.903 2.178 ( -5.781 0.000 -1.578) 5.992 2.273 ( 1.089 0.000 -1.100) 1.548 2.416 ( -0.088 0.000 0.613) 0.620 2.421 ( 4.695 0.000 4.697) 6.641 2.543 ( -4.672 0.000 -0.965) 4.771 2.614 ( -3.040 0.000 -1.928) 3.600 2.718 ( 1.504 0.000 2.846) 3.219 2.764 ( 0.573 0.000 1.604) 1.704 2.838 ( 1.438 0.000 0.163) 1.447 2.874 ( -0.409 0.000 -2.167) 2.205 2.949 ( 2.363 0.000 1.619) 2.864 3.072 ( 6.403 0.000 -8.324) 10.502 3.074 ( 1.424 0.000 3.107) 3.418 3.115 ( 1.044 0.000 -2.259) 2.489 3.129 ( -0.834 0.000 1.914) 2.087 3.139 ( 3.531 0.000 -5.458) 6.500 4.159 ( -0.477 0.000 -1.896) 1.955 4.265 ( -5.116 0.000 -4.927) 7.103 4.292 ( 5.192 0.000 7.810) 9.378 4.293 ( 0.351 0.000 -1.741) 1.776 4.328 ( 1.709 0.000 -1.848) 2.517 4.338 ( -1.260 0.000 -0.868) 1.530 4.386 ( -0.585 0.000 -0.612) 0.847 4.534 ( 2.585 0.000 1.665) 3.075 4.737 ( -1.507 0.000 2.689) 3.083 4.817 ( -14.719 0.000 9.173) 17.343 5.045 ( -2.699 0.000 -1.222) 2.963 5.153 ( -3.989 0.000 1.347) 4.211 5.222 ( 0.710 0.000 3.928) 3.992 5.338 ( -6.024 0.000 1.256) 6.154 5.535 ( 1.799 0.000 0.491) 1.865 5.677 ( -5.306 0.000 -0.507) 5.330 5.817 ( 7.120 0.000 0.569) 7.143 5.851 ( 1.573 0.000 -0.751) 1.743 5.881 ( -0.118 0.000 -0.471) 0.486 5.985 ( 4.102 0.000 2.270) 4.688 5.997 ( 9.042 0.000 -0.156) 9.043 6.131 ( -2.290 0.000 -0.031) 2.290 6.243 ( -8.445 0.000 0.263) 8.449 6.413 ( 1.415 0.000 2.042) 2.485 6.486 ( -6.099 0.000 -0.679) 6.137 6.581 ( -1.840 0.000 5.443) 5.746 7.028 ( 2.674 0.000 -0.579) 2.736 7.068 ( 2.650 0.000 -0.319) 2.669 7.259 ( 5.760 0.000 -0.330) 5.769 7.415 ( -2.462 0.000 1.025) 2.667 7.633 ( 1.733 0.000 -1.062) 2.032 7.755 ( -1.305 0.000 -4.844) 5.016 7.855 ( 4.999 0.000 -5.833) 7.681 7.944 ( 0.224 0.000 0.198) 0.299 7.955 ( -0.225 0.000 0.084) 0.240 7.960 ( -0.430 0.000 -4.612) 4.632 8.031 ( 1.613 0.000 -1.631) 2.294 8.134 ( -3.270 0.000 -0.378) 3.292 ======================= Grid point 37 (15/48) ======================= q-point: (-0.50 0.00 0.14) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( -2.306 0.000 2.562) 3.447 0.554 ( 2.306 0.000 2.562) 3.447 0.612 ( -5.906 0.000 11.689) 13.096 0.612 ( 5.906 0.000 11.689) 13.096 0.738 ( -5.589 0.000 -2.862) 6.279 0.738 ( 5.589 0.000 -2.862) 6.279 0.897 ( -4.778 0.000 0.552) 4.810 0.897 ( 4.778 0.000 0.552) 4.810 1.055 ( -3.767 0.000 0.489) 3.798 1.055 ( 3.767 0.000 0.489) 3.798 1.240 ( -17.464 0.000 3.099) 17.737 1.240 ( 17.464 0.000 3.099) 17.737 1.354 ( -2.334 0.000 -1.672) 2.871 1.354 ( 2.334 0.000 -1.672) 2.871 1.355 ( -1.318 0.000 -4.330) 4.526 1.355 ( 1.318 0.000 -4.330) 4.526 1.463 ( -1.464 0.000 -1.251) 1.925 1.463 ( 1.464 0.000 -1.251) 1.925 1.505 ( -2.383 0.000 0.192) 2.391 1.505 ( 2.383 0.000 0.192) 2.391 1.682 ( -2.258 0.000 0.553) 2.325 1.682 ( 2.258 0.000 0.553) 2.325 1.777 ( -1.738 0.000 1.291) 2.165 1.777 ( 1.738 0.000 1.291) 2.165 1.812 ( -5.386 0.000 -0.893) 5.460 1.812 ( 5.386 0.000 -0.893) 5.460 1.988 ( -1.528 0.000 3.885) 4.174 1.988 ( 1.528 0.000 3.885) 4.174 2.118 ( -1.622 0.000 -2.325) 2.835 2.118 ( 1.622 0.000 -2.325) 2.835 2.250 ( -3.550 0.000 -0.468) 3.580 2.250 ( 3.550 0.000 -0.468) 3.580 2.453 ( -3.988 0.000 0.292) 3.999 2.453 ( 3.988 0.000 0.292) 3.999 2.525 ( -5.672 0.000 0.720) 5.718 2.525 ( 5.672 0.000 0.720) 5.718 2.752 ( -1.660 0.000 1.399) 2.171 2.752 ( 1.660 0.000 1.399) 2.171 2.861 ( -0.923 0.000 -0.942) 1.318 2.861 ( 0.923 0.000 -0.942) 1.318 3.025 ( -4.726 0.000 2.565) 5.377 3.025 ( 4.726 0.000 2.565) 5.377 3.105 ( -1.570 0.000 2.311) 2.793 3.105 ( 1.570 0.000 2.311) 2.793 3.181 ( -0.656 0.000 -9.923) 9.945 3.181 ( 0.656 0.000 -9.923) 9.945 4.183 ( -3.012 0.000 -4.786) 5.654 4.183 ( 3.012 0.000 -4.786) 5.654 4.310 ( -1.314 0.000 -1.232) 1.801 4.310 ( 1.314 0.000 -1.232) 1.801 4.364 ( -1.656 0.000 -1.321) 2.119 4.364 ( 1.656 0.000 -1.321) 2.119 4.424 ( -8.751 0.000 12.135) 14.961 4.424 ( 8.751 0.000 12.135) 14.961 4.730 ( -2.602 0.000 1.662) 3.088 4.730 ( 2.602 0.000 1.662) 3.088 5.061 ( -4.300 0.000 -1.886) 4.695 5.061 ( 4.300 0.000 -1.886) 4.695 5.257 ( -2.722 0.000 3.143) 4.158 5.257 ( 2.722 0.000 3.143) 4.158 5.588 ( -3.808 0.000 0.267) 3.817 5.588 ( 3.808 0.000 0.267) 3.817 5.872 ( -0.796 0.000 -0.507) 0.943 5.872 ( 0.796 0.000 -0.507) 0.943 5.989 ( -9.648 0.000 1.156) 9.717 5.989 ( 9.648 0.000 1.156) 9.717 6.069 ( -4.142 0.000 0.768) 4.212 6.069 ( 4.142 0.000 0.768) 4.212 6.270 ( -10.824 0.000 -1.134) 10.884 6.270 ( 10.824 0.000 -1.134) 10.884 6.515 ( -4.453 0.000 4.102) 6.054 6.515 ( 4.453 0.000 4.102) 6.054 7.078 ( -1.757 0.000 -0.592) 1.854 7.078 ( 1.757 0.000 -0.592) 1.854 7.345 ( -4.330 0.000 2.097) 4.811 7.345 ( 4.330 0.000 2.097) 4.811 7.697 ( -3.955 0.000 -3.904) 5.557 7.697 ( 3.955 0.000 -3.904) 5.557 7.932 ( -2.710 0.000 -6.373) 6.925 7.932 ( 2.710 0.000 -6.373) 6.925 7.950 ( -0.318 0.000 0.140) 0.347 7.950 ( 0.318 0.000 0.140) 0.347 8.075 ( -2.819 0.000 -0.313) 2.836 8.075 ( 2.819 0.000 -0.313) 2.836 ======================= Grid point 40 (16/48) ======================= q-point: ( 0.00 0.17 0.14) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.413 ( 0.000 12.904 5.919) 14.197 0.447 ( 0.000 8.022 10.532) 13.239 0.507 ( 0.000 7.912 -0.224) 7.915 0.773 ( 0.000 4.186 5.891) 7.227 0.792 ( 0.000 10.548 -0.728) 10.573 0.872 ( 0.000 9.026 11.053) 14.270 0.930 ( 0.000 10.378 -1.923) 10.555 0.943 ( 0.000 0.500 1.734) 1.805 0.973 ( 0.000 7.760 0.034) 7.760 1.100 ( 0.000 4.597 4.071) 6.140 1.127 ( 0.000 4.517 1.549) 4.775 1.274 ( 0.000 -7.753 -0.189) 7.756 1.282 ( 0.000 -2.354 -3.823) 4.490 1.311 ( 0.000 -1.619 -0.930) 1.867 1.350 ( 0.000 -2.447 -1.006) 2.645 1.362 ( 0.000 -3.794 -0.896) 3.898 1.491 ( 0.000 1.239 -2.421) 2.719 1.497 ( 0.000 -0.040 0.835) 0.836 1.510 ( 0.000 0.342 -7.908) 7.915 1.530 ( 0.000 1.958 -5.331) 5.680 1.612 ( 0.000 1.729 -1.927) 2.589 1.712 ( 0.000 2.095 -0.437) 2.140 1.759 ( 0.000 -0.179 -3.530) 3.534 1.851 ( 0.000 -5.286 3.712) 6.459 1.920 ( 0.000 -5.147 -1.603) 5.391 1.921 ( 0.000 -2.825 0.317) 2.843 2.036 ( 0.000 -0.859 4.746) 4.823 2.058 ( 0.000 0.671 -2.671) 2.754 2.076 ( 0.000 0.077 -2.429) 2.430 2.146 ( 0.000 4.009 5.989) 7.207 2.202 ( 0.000 -3.797 -1.994) 4.289 2.325 ( 0.000 -3.507 5.353) 6.399 2.432 ( 0.000 5.772 -4.197) 7.136 2.441 ( 0.000 -3.809 -0.763) 3.885 2.453 ( 0.000 -4.450 -0.538) 4.482 2.738 ( 0.000 3.605 -3.185) 4.810 2.762 ( 0.000 5.602 0.535) 5.628 2.827 ( 0.000 -0.058 -1.922) 1.923 2.868 ( 0.000 7.883 3.674) 8.697 2.894 ( 0.000 2.434 -4.476) 5.095 2.913 ( 0.000 -0.189 0.652) 0.679 2.929 ( 0.000 1.410 -0.130) 1.416 3.050 ( 0.000 -0.612 2.667) 2.736 3.144 ( 0.000 5.012 -5.179) 7.207 3.154 ( 0.000 2.552 1.140) 2.795 3.173 ( 0.000 3.066 1.277) 3.321 4.072 ( 0.000 -11.501 5.162) 12.606 4.113 ( 0.000 -5.211 -1.407) 5.398 4.225 ( 0.000 -7.322 -1.896) 7.564 4.242 ( 0.000 -3.464 -3.559) 4.966 4.346 ( 0.000 -1.807 -3.544) 3.978 4.393 ( 0.000 -0.282 4.507) 4.516 4.409 ( 0.000 -1.923 -2.744) 3.351 4.469 ( 0.000 4.265 1.338) 4.470 4.696 ( 0.000 -3.041 2.005) 3.642 4.816 ( 0.000 -11.061 8.064) 13.688 5.087 ( 0.000 -5.500 2.209) 5.928 5.096 ( 0.000 0.175 -1.435) 1.446 5.202 ( 0.000 -1.946 3.220) 3.762 5.218 ( 0.000 -5.230 1.463) 5.431 5.663 ( 0.000 10.296 2.302) 10.550 5.676 ( 0.000 -3.580 0.340) 3.596 5.878 ( 0.000 -1.405 -1.862) 2.333 5.881 ( 0.000 3.296 -0.752) 3.381 5.926 ( 0.000 7.747 -1.353) 7.865 6.039 ( 0.000 -4.257 -1.710) 4.588 6.045 ( 0.000 8.664 2.377) 8.984 6.270 ( 0.000 9.714 -8.294) 12.773 6.373 ( 0.000 2.005 2.174) 2.957 6.402 ( 0.000 2.810 -4.089) 4.962 6.532 ( 0.000 -3.552 1.516) 3.862 6.553 ( 0.000 -1.671 3.357) 3.750 7.019 ( 0.000 -0.847 0.676) 1.084 7.043 ( 0.000 1.219 2.736) 2.995 7.153 ( 0.000 4.486 2.228) 5.009 7.437 ( 0.000 0.219 0.229) 0.317 7.644 ( 0.000 0.482 -0.688) 0.840 7.655 ( 0.000 -2.582 2.122) 3.342 7.797 ( 0.000 -1.468 -3.384) 3.689 7.911 ( 0.000 -2.132 -1.850) 2.823 7.958 ( 0.000 -0.961 -2.479) 2.659 7.987 ( 0.000 0.800 -2.134) 2.279 7.998 ( 0.000 -1.499 -1.589) 2.184 8.110 ( 0.000 -4.377 0.140) 4.379 ======================= Grid point 41 (17/48) ======================= q-point: ( 0.25 0.17 0.14) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 7.096 5.760 5.380) 10.605 0.544 ( 5.250 5.195 10.844) 13.121 0.565 ( 5.336 5.904 0.858) 8.004 0.735 ( -2.257 5.579 6.203) 8.643 0.820 ( -0.212 6.952 -0.655) 6.986 0.890 ( -2.999 4.478 -1.295) 5.543 0.923 ( -1.602 6.121 0.665) 6.362 0.967 ( -0.898 5.315 0.138) 5.392 0.988 ( 5.293 2.798 -0.100) 5.988 1.081 ( -0.948 2.967 0.630) 3.178 1.138 ( 6.851 12.599 9.099) 16.984 1.247 ( -0.732 -4.663 -1.615) 4.988 1.293 ( -0.142 -5.834 -1.336) 5.986 1.352 ( 1.718 0.634 -3.126) 3.623 1.365 ( 1.848 -3.677 -0.155) 4.118 1.388 ( 2.080 -3.673 -1.014) 4.341 1.435 ( -2.929 0.429 -3.305) 4.437 1.500 ( 0.415 1.154 0.296) 1.262 1.529 ( -0.820 3.569 -5.159) 6.327 1.561 ( -0.136 0.539 -2.884) 2.937 1.599 ( 1.704 0.091 -1.809) 2.487 1.725 ( -2.047 0.618 -3.099) 3.765 1.736 ( 1.085 1.081 -0.364) 1.574 1.804 ( -3.499 -2.952 2.351) 5.146 1.898 ( -0.952 -2.527 1.012) 2.883 1.950 ( 0.513 -1.820 0.253) 1.908 1.963 ( -7.595 1.101 5.124) 9.228 2.045 ( -3.275 1.275 3.565) 5.006 2.076 ( 0.879 -0.841 -3.365) 3.578 2.109 ( 0.900 -1.479 -1.044) 2.021 2.245 ( 1.455 -1.420 -0.604) 2.121 2.314 ( -6.941 7.162 -0.637) 9.994 2.363 ( 3.325 -3.334 2.523) 5.342 2.437 ( -1.157 -7.121 -2.012) 7.489 2.456 ( 1.648 0.620 1.928) 2.611 2.672 ( -5.975 2.064 -1.796) 6.572 2.755 ( 0.989 3.737 2.155) 4.426 2.822 ( -1.636 2.475 -0.646) 3.036 2.869 ( 1.290 1.606 -0.007) 2.060 2.891 ( 0.552 3.559 0.358) 3.620 2.953 ( 3.405 1.614 2.310) 4.420 3.054 ( 1.843 -1.025 -0.450) 2.156 3.083 ( 5.306 0.418 -4.301) 6.843 3.133 ( -0.155 2.126 -1.483) 2.597 3.164 ( -0.188 3.521 0.153) 3.529 3.182 ( 1.971 3.878 -4.553) 6.297 4.054 ( -0.238 -8.689 0.150) 8.693 4.139 ( -2.435 -8.641 -2.304) 9.269 4.187 ( 2.697 -5.279 1.190) 6.046 4.288 ( 1.339 -3.623 -2.207) 4.449 4.343 ( 0.141 -0.892 -2.417) 2.580 4.386 ( -1.385 -6.219 6.127) 8.839 4.403 ( 0.634 4.728 -1.387) 4.968 4.490 ( 0.381 0.899 1.741) 1.996 4.689 ( -0.793 -2.930 2.676) 4.046 4.739 ( -4.475 -3.857 6.415) 8.721 5.036 ( -1.726 -0.661 -0.957) 2.081 5.112 ( -1.641 -1.946 -1.127) 2.784 5.199 ( 0.534 -1.970 2.919) 3.562 5.236 ( 0.346 -5.429 1.443) 5.628 5.658 ( 1.283 6.996 1.346) 7.239 5.740 ( 4.313 0.104 -0.020) 4.314 5.837 ( 0.111 -1.302 -0.915) 1.595 5.868 ( -5.653 5.909 0.643) 8.203 5.891 ( -3.033 3.243 -2.748) 5.222 5.984 ( -0.607 2.138 0.835) 2.374 6.088 ( 0.367 1.633 1.752) 2.423 6.256 ( -1.615 9.650 0.286) 9.788 6.286 ( -2.539 6.209 -2.039) 7.011 6.402 ( 1.749 -0.906 2.213) 2.963 6.504 ( -2.572 -0.482 -0.363) 2.642 6.556 ( -1.366 -1.983 4.163) 4.809 7.043 ( 2.541 -1.951 0.788) 3.299 7.084 ( 0.068 5.109 -1.118) 5.231 7.221 ( 5.981 -2.695 1.821) 6.809 7.414 ( -2.891 -0.178 1.076) 3.090 7.635 ( 1.516 0.280 -1.139) 1.917 7.701 ( 1.020 -2.700 -2.115) 3.578 7.833 ( 3.620 -1.639 -4.220) 5.796 7.912 ( -0.049 -2.060 -2.367) 3.138 7.957 ( -0.185 -1.042 -2.463) 2.681 7.971 ( -1.007 -0.085 -1.829) 2.089 8.017 ( 1.442 -1.081 -1.059) 2.091 8.089 ( -1.868 -3.440 0.175) 3.918 ======================= Grid point 42 (18/48) ======================= q-point: (-0.50 0.17 0.14) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( -2.944 0.901 5.220) 6.060 0.588 ( 2.944 0.901 5.220) 6.060 0.669 ( -5.279 5.906 6.584) 10.300 0.669 ( 5.279 5.906 6.584) 10.300 0.808 ( -2.779 4.972 0.643) 5.732 0.808 ( 2.779 4.972 0.643) 5.732 0.923 ( -1.657 5.990 -2.024) 6.536 0.923 ( 1.657 5.990 -2.024) 6.536 1.061 ( -2.697 0.448 -0.789) 2.846 1.061 ( 2.697 0.448 -0.789) 2.846 1.259 ( -2.022 -5.163 -1.669) 5.791 1.259 ( 2.022 -5.163 -1.669) 5.791 1.345 ( -5.903 4.494 -1.286) 7.529 1.345 ( 5.903 4.494 -1.286) 7.529 1.401 ( -1.414 -0.959 -1.733) 2.433 1.401 ( 1.414 -0.959 -1.733) 2.433 1.434 ( -5.982 3.162 0.719) 6.804 1.434 ( 5.982 3.162 0.719) 6.804 1.528 ( -2.198 1.605 0.444) 2.757 1.528 ( 2.198 1.605 0.444) 2.757 1.687 ( -5.643 0.257 1.056) 5.747 1.687 ( 5.643 0.257 1.056) 5.747 1.728 ( -1.603 -1.676 -1.605) 2.820 1.728 ( 1.603 -1.676 -1.605) 2.820 1.879 ( -1.038 2.089 2.977) 3.782 1.879 ( 1.038 2.089 2.977) 3.782 1.987 ( -2.543 -0.522 1.521) 3.009 1.987 ( 2.543 -0.522 1.521) 3.009 2.100 ( -1.545 -1.017 -2.394) 3.025 2.100 ( 1.545 -1.017 -2.394) 3.025 2.254 ( -1.172 1.026 -0.050) 1.558 2.254 ( 1.172 1.026 -0.050) 1.558 2.410 ( -1.659 -3.914 -0.933) 4.352 2.410 ( 1.659 -3.914 -0.933) 4.352 2.542 ( -6.846 0.884 1.143) 6.997 2.542 ( 6.846 0.884 1.143) 6.997 2.787 ( -1.951 2.588 1.160) 3.443 2.787 ( 1.951 2.588 1.160) 3.443 2.889 ( -0.699 2.152 -0.621) 2.346 2.889 ( 0.699 2.152 -0.621) 2.346 3.031 ( -3.765 1.299 1.859) 4.396 3.031 ( 3.765 1.299 1.859) 4.396 3.119 ( -1.360 1.125 0.884) 1.974 3.119 ( 1.360 1.125 0.884) 1.974 3.200 ( -0.938 2.332 -7.506) 7.915 3.200 ( 0.938 2.332 -7.506) 7.915 4.077 ( -2.658 -7.760 -2.964) 8.722 4.077 ( 2.658 -7.760 -2.964) 8.722 4.264 ( -3.642 -5.748 1.702) 7.015 4.264 ( 3.642 -5.748 1.702) 7.015 4.356 ( -1.217 -2.117 0.899) 2.602 4.356 ( 1.217 -2.117 0.899) 2.602 4.447 ( -3.494 2.939 2.831) 5.373 4.447 ( 3.494 2.939 2.831) 5.373 4.694 ( -1.495 -2.557 2.867) 4.122 4.694 ( 1.495 -2.557 2.867) 4.122 5.051 ( -3.142 -0.375 -2.120) 3.809 5.051 ( 3.142 -0.375 -2.120) 3.809 5.222 ( -1.384 -2.801 2.005) 3.712 5.222 ( 1.384 -2.801 2.005) 3.712 5.720 ( -5.160 8.139 0.201) 9.638 5.720 ( 5.160 8.139 0.201) 9.638 5.832 ( -3.491 -1.339 -0.990) 3.868 5.832 ( 3.491 -1.339 -0.990) 3.868 5.920 ( -5.095 -2.629 1.444) 5.912 5.920 ( 5.095 -2.629 1.444) 5.912 6.137 ( -5.152 5.650 1.838) 7.864 6.137 ( 5.152 5.650 1.838) 7.864 6.380 ( -5.445 5.643 0.290) 7.847 6.380 ( 5.445 5.643 0.290) 7.847 6.503 ( -3.248 -0.932 1.691) 3.778 6.503 ( 3.248 -0.932 1.691) 3.778 7.075 ( -0.837 0.320 0.115) 0.904 7.075 ( 0.837 0.320 0.115) 0.904 7.330 ( -5.453 -1.373 2.011) 5.972 7.330 ( 5.453 -1.373 2.011) 5.972 7.682 ( -2.471 -0.857 -3.076) 4.038 7.682 ( 2.471 -0.857 -3.076) 4.038 7.895 ( -2.175 -2.191 -4.357) 5.340 7.895 ( 2.175 -2.191 -4.357) 5.340 7.956 ( -0.367 -0.639 -1.594) 1.756 7.956 ( 0.367 -0.639 -1.594) 1.756 8.050 ( -1.986 -2.026 -0.221) 2.845 8.050 ( 1.986 -2.026 -0.221) 2.845 ======================= Grid point 45 (19/48) ======================= q-point: ( 0.00 0.33 0.14) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 0.000 7.750 6.684) 10.234 0.669 ( 0.000 6.949 -2.675) 7.446 0.695 ( 0.000 13.241 1.375) 13.312 0.863 ( 0.000 3.802 3.336) 5.058 0.903 ( 0.000 3.952 -0.245) 3.960 0.931 ( 0.000 0.846 1.149) 1.427 1.038 ( 0.000 -0.181 -3.193) 3.198 1.102 ( 0.000 -6.702 1.788) 6.936 1.152 ( 0.000 0.857 -0.884) 1.232 1.159 ( 0.000 1.306 2.734) 3.030 1.180 ( 0.000 0.417 -1.841) 1.887 1.187 ( 0.000 3.595 -0.831) 3.689 1.255 ( 0.000 2.404 -3.355) 4.127 1.276 ( 0.000 3.423 0.365) 3.442 1.387 ( 0.000 3.888 -0.221) 3.894 1.397 ( 0.000 11.952 4.888) 12.913 1.493 ( 0.000 0.859 -6.855) 6.909 1.523 ( 0.000 1.292 0.751) 1.494 1.530 ( 0.000 4.263 1.181) 4.423 1.583 ( 0.000 0.799 -5.270) 5.330 1.628 ( 0.000 -1.803 -0.911) 2.020 1.712 ( 0.000 -1.065 1.154) 1.570 1.745 ( 0.000 -1.884 0.362) 1.919 1.797 ( 0.000 -5.839 -1.490) 6.026 1.807 ( 0.000 0.505 2.488) 2.539 1.879 ( 0.000 0.914 -4.026) 4.128 2.005 ( 0.000 -0.129 2.762) 2.765 2.028 ( 0.000 -3.837 -1.164) 4.010 2.100 ( 0.000 2.035 0.997) 2.266 2.110 ( 0.000 -5.808 -3.980) 7.041 2.222 ( 0.000 3.262 2.955) 4.402 2.228 ( 0.000 -5.803 3.880) 6.981 2.257 ( 0.000 -8.440 -1.132) 8.516 2.419 ( 0.000 -3.558 1.424) 3.833 2.542 ( 0.000 5.583 0.544) 5.609 2.734 ( 0.000 -2.738 -3.982) 4.832 2.849 ( 0.000 1.319 -0.486) 1.406 2.851 ( 0.000 1.585 1.107) 1.934 2.887 ( 0.000 -0.892 2.315) 2.481 2.892 ( 0.000 0.528 -0.426) 0.678 2.987 ( 0.000 2.034 -3.101) 3.709 3.030 ( 0.000 0.076 -0.174) 0.190 3.089 ( 0.000 8.194 1.558) 8.341 3.202 ( 0.000 1.323 -2.472) 2.804 3.301 ( 0.000 9.342 2.291) 9.619 3.304 ( 0.000 11.361 -5.217) 12.502 3.804 ( 0.000 -13.559 4.512) 14.290 3.934 ( 0.000 -13.417 -1.620) 13.514 4.098 ( 0.000 -2.620 -1.561) 3.050 4.177 ( 0.000 -2.797 -4.584) 5.370 4.258 ( 0.000 -5.368 -1.227) 5.507 4.263 ( 0.000 -5.164 3.615) 6.304 4.482 ( 0.000 3.579 -2.054) 4.127 4.535 ( 0.000 1.886 0.760) 2.033 4.662 ( 0.000 -0.012 2.736) 2.736 4.718 ( 0.000 -1.751 4.789) 5.099 5.034 ( 0.000 -0.359 -1.218) 1.270 5.103 ( 0.000 0.382 -0.375) 0.536 5.125 ( 0.000 -3.514 -0.373) 3.534 5.163 ( 0.000 -1.904 2.101) 2.835 5.636 ( 0.000 -0.020 0.449) 0.450 5.767 ( 0.000 -3.454 -0.581) 3.503 5.896 ( 0.000 0.117 0.651) 0.662 5.904 ( 0.000 2.051 1.480) 2.529 5.993 ( 0.000 5.700 1.273) 5.841 6.101 ( 0.000 6.741 -1.503) 6.907 6.249 ( 0.000 9.386 -0.052) 9.386 6.304 ( 0.000 -1.815 -0.940) 2.044 6.401 ( 0.000 -3.891 1.456) 4.154 6.457 ( 0.000 1.270 4.415) 4.595 6.492 ( 0.000 -1.592 -1.892) 2.472 6.515 ( 0.000 2.184 -0.645) 2.277 6.997 ( 0.000 -1.105 1.035) 1.514 7.020 ( 0.000 -2.130 4.769) 5.223 7.305 ( 0.000 7.609 -0.739) 7.644 7.439 ( 0.000 -0.232 0.487) 0.539 7.647 ( 0.000 1.860 -0.605) 1.955 7.663 ( 0.000 1.406 -1.452) 2.021 7.756 ( 0.000 -2.402 -2.977) 3.825 7.855 ( 0.000 -4.357 -4.858) 6.526 7.917 ( 0.000 -1.324 -0.265) 1.350 7.979 ( 0.000 -1.489 -1.635) 2.212 7.981 ( 0.000 -0.136 -0.862) 0.872 8.026 ( 0.000 -3.277 -0.428) 3.305 ======================= Grid point 46 (20/48) ======================= q-point: ( 0.25 0.33 0.14) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 0.726 8.140 3.211) 8.780 0.681 ( 0.263 5.517 -2.041) 5.888 0.693 ( 1.399 7.534 3.298) 8.342 0.857 ( 0.222 5.825 5.114) 7.754 0.890 ( -4.366 1.423 0.970) 4.694 0.934 ( -1.302 1.088 0.833) 1.890 0.994 ( 1.830 -0.435 -4.037) 4.454 1.113 ( -2.522 2.610 -0.087) 3.631 1.141 ( -0.416 -3.143 -0.960) 3.313 1.162 ( -0.218 3.653 0.598) 3.708 1.171 ( -1.284 4.913 -1.610) 5.328 1.198 ( 1.575 3.026 -1.149) 3.600 1.249 ( 1.027 -3.610 -1.007) 3.886 1.291 ( 0.989 -0.287 0.664) 1.226 1.389 ( 0.366 2.310 -1.470) 2.762 1.430 ( -0.767 3.946 -2.365) 4.665 1.489 ( 0.123 4.329 0.661) 4.381 1.527 ( 2.866 0.832 1.061) 3.167 1.562 ( 2.289 5.410 1.254) 6.007 1.585 ( 0.159 -0.570 -4.336) 4.376 1.613 ( -0.131 0.336 -1.565) 1.606 1.699 ( -0.101 -0.378 0.462) 0.605 1.742 ( -0.965 -0.018 -0.878) 1.304 1.807 ( 1.049 -1.392 2.373) 2.944 1.815 ( 0.705 -2.911 1.052) 3.175 1.909 ( 2.740 0.215 -3.105) 4.146 1.971 ( -4.633 0.540 1.625) 4.939 2.050 ( -2.871 -0.806 -0.273) 2.995 2.064 ( 1.042 -2.335 -0.625) 2.632 2.096 ( -0.232 1.477 0.780) 1.686 2.234 ( 1.872 -1.121 0.307) 2.204 2.258 ( 1.857 -5.673 1.449) 6.142 2.282 ( 2.389 -6.038 -1.125) 6.590 2.430 ( 0.806 -1.977 1.591) 2.663 2.457 ( -6.265 5.054 1.315) 8.156 2.662 ( -6.157 -2.879 -0.993) 6.869 2.829 ( -0.403 2.181 0.744) 2.339 2.845 ( -1.403 1.385 1.147) 2.281 2.879 ( 1.567 -0.644 -0.344) 1.729 2.919 ( 0.101 -0.229 1.283) 1.307 3.048 ( 3.214 0.779 -2.298) 4.027 3.073 ( 3.517 2.326 -2.480) 4.892 3.106 ( 1.894 4.767 0.049) 5.130 3.182 ( -1.914 1.606 -2.254) 3.365 3.295 ( 0.634 10.252 -1.674) 10.407 3.325 ( 0.691 10.381 -1.501) 10.512 3.825 ( 2.113 -12.740 2.957) 13.248 3.920 ( -1.595 -13.016 -1.380) 13.186 4.110 ( 1.552 -1.920 -1.454) 2.865 4.200 ( 2.093 -5.007 -3.139) 6.270 4.224 ( -2.871 -4.838 1.164) 5.745 4.264 ( -0.547 -5.810 0.456) 5.854 4.495 ( 1.386 3.865 -0.755) 4.175 4.542 ( 0.455 2.385 1.167) 2.694 4.649 ( -1.013 -0.747 2.651) 2.934 4.692 ( -2.390 -1.526 4.320) 5.168 5.035 ( 0.497 0.900 -1.530) 1.844 5.098 ( -1.363 0.368 -1.393) 1.983 5.137 ( 1.411 -3.415 0.112) 3.697 5.163 ( 0.116 -2.317 1.274) 2.647 5.664 ( 3.051 -0.382 0.549) 3.123 5.773 ( 0.389 -4.235 -0.776) 4.323 5.850 ( -3.628 -0.018 1.242) 3.834 5.856 ( -4.549 -0.188 0.330) 4.565 5.995 ( 1.529 9.641 0.981) 9.810 6.144 ( 1.805 8.119 -0.983) 8.375 6.223 ( -2.113 8.868 1.012) 9.172 6.333 ( 0.510 -0.425 1.044) 1.237 6.366 ( -2.603 1.867 1.754) 3.652 6.426 ( 0.371 -4.929 1.469) 5.156 6.464 ( -2.506 1.903 1.407) 3.447 6.510 ( -0.597 -1.989 -0.007) 2.076 7.017 ( 3.815 0.225 2.195) 4.407 7.131 ( 7.686 -2.713 1.519) 8.291 7.245 ( -5.248 6.130 0.052) 8.070 7.402 ( -4.142 -1.148 1.035) 4.421 7.658 ( 1.454 2.317 -1.995) 3.386 7.684 ( 1.092 0.872 -1.911) 2.367 7.785 ( 2.694 -2.908 -3.486) 5.278 7.855 ( -0.274 -4.393 -4.770) 6.490 7.922 ( 0.611 -0.782 -0.296) 1.036 7.963 ( -1.056 -0.124 -1.251) 1.642 7.992 ( 0.598 -1.614 -0.956) 1.969 8.017 ( -0.751 -3.011 -0.397) 3.129 ======================= Grid point 47 (21/48) ======================= q-point: (-0.50 0.33 0.14) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( -2.813 4.800 1.384) 5.733 0.646 ( 2.813 4.800 1.384) 5.733 0.774 ( -5.820 3.060 0.773) 6.621 0.774 ( 5.820 3.060 0.773) 6.621 0.891 ( -2.300 4.171 3.660) 6.007 0.891 ( 2.300 4.171 3.660) 6.007 1.055 ( -3.508 0.166 -2.896) 4.552 1.055 ( 3.508 0.166 -2.896) 4.552 1.150 ( -0.529 7.460 -2.305) 7.826 1.150 ( 0.529 7.460 -2.305) 7.826 1.174 ( -2.282 0.074 0.053) 2.284 1.174 ( 2.282 0.074 0.053) 2.284 1.293 ( -1.418 -4.300 1.210) 4.687 1.293 ( 1.418 -4.300 1.210) 4.687 1.398 ( -0.985 0.965 -2.479) 2.837 1.398 ( 0.985 0.965 -2.479) 2.837 1.509 ( -2.381 0.297 -0.227) 2.411 1.509 ( 2.381 0.297 -0.227) 2.411 1.586 ( -0.679 0.500 -3.242) 3.350 1.586 ( 0.679 0.500 -3.242) 3.350 1.706 ( -3.106 0.130 -0.304) 3.124 1.706 ( 3.106 0.130 -0.304) 3.124 1.752 ( -6.968 5.996 2.056) 9.420 1.752 ( 6.968 5.996 2.056) 9.420 1.862 ( -3.952 -1.584 4.341) 6.081 1.862 ( 3.952 -1.584 4.341) 6.081 1.973 ( -3.842 -0.177 -1.749) 4.226 1.973 ( 3.842 -0.177 -1.749) 4.226 2.096 ( -0.672 0.328 -0.893) 1.165 2.096 ( 0.672 0.328 -0.893) 1.165 2.276 ( -1.172 -4.751 0.847) 4.966 2.276 ( 1.172 -4.751 0.847) 4.966 2.326 ( -3.908 1.784 -1.062) 4.426 2.326 ( 3.908 1.784 -1.062) 4.426 2.528 ( -7.152 -2.822 1.827) 7.903 2.528 ( 7.152 -2.822 1.827) 7.903 2.829 ( -0.363 1.743 1.175) 2.133 2.829 ( 0.363 1.743 1.175) 2.133 2.907 ( -1.233 -0.810 0.196) 1.488 2.907 ( 1.233 -0.810 0.196) 1.488 3.097 ( -1.075 3.713 -2.320) 4.508 3.097 ( 1.075 3.713 -2.320) 4.508 3.142 ( -1.764 0.866 -1.438) 2.435 3.142 ( 1.764 0.866 -1.438) 2.435 3.319 ( -1.242 10.099 -2.003) 10.370 3.319 ( 1.242 10.099 -2.003) 10.370 3.875 ( -2.860 -12.034 0.069) 12.369 3.875 ( 2.860 -12.034 0.069) 12.369 4.160 ( -3.405 -3.333 -0.024) 4.765 4.160 ( 3.405 -3.333 -0.024) 4.765 4.241 ( -1.856 -6.551 -0.993) 6.881 4.241 ( 1.856 -6.551 -0.993) 6.881 4.530 ( -1.839 4.045 1.180) 4.598 4.530 ( 1.839 4.045 1.180) 4.598 4.649 ( -1.473 -1.898 3.064) 3.894 4.649 ( 1.473 -1.898 3.064) 3.894 5.060 ( -2.052 1.329 -1.946) 3.124 5.060 ( 2.052 1.329 -1.946) 3.124 5.160 ( -0.673 -3.013 0.337) 3.106 5.160 ( 0.673 -3.013 0.337) 3.106 5.749 ( -5.440 -0.890 0.630) 5.548 5.749 ( 5.440 -0.890 0.630) 5.548 5.794 ( -1.891 -2.874 -0.024) 3.441 5.794 ( 1.891 -2.874 -0.024) 3.441 6.072 ( -5.985 12.398 -0.064) 13.767 6.072 ( 5.985 12.398 -0.064) 13.767 6.261 ( -4.246 5.826 2.848) 7.752 6.261 ( 4.246 5.826 2.848) 7.752 6.405 ( -2.518 -2.534 3.139) 4.755 6.405 ( 2.518 -2.534 3.139) 4.755 6.475 ( -2.329 -2.924 -1.089) 3.894 6.475 ( 2.329 -2.924 -1.089) 3.894 7.119 ( -6.309 4.004 0.684) 7.503 7.119 ( 6.309 4.004 0.684) 7.503 7.289 ( -7.323 -2.692 1.642) 7.973 7.289 ( 7.323 -2.692 1.642) 7.973 7.686 ( -0.945 1.533 -2.632) 3.189 7.686 ( 0.945 1.533 -2.632) 3.189 7.835 ( -2.022 -3.973 -4.352) 6.230 7.835 ( 2.022 -3.973 -4.352) 6.230 7.940 ( -1.220 -0.094 -0.723) 1.421 7.940 ( 1.220 -0.094 -0.723) 1.421 8.003 ( -0.662 -2.352 -0.600) 2.515 8.003 ( 0.662 -2.352 -0.600) 2.515 ======================= Grid point 50 (22/48) ======================= q-point: ( 0.00 -0.50 0.14) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 0.000 -2.545 0.656) 2.628 0.728 ( 0.000 2.545 0.656) 2.628 0.908 ( 0.000 -5.765 -1.954) 6.087 0.908 ( 0.000 5.765 -1.954) 6.087 0.977 ( 0.000 -7.003 0.998) 7.073 0.977 ( 0.000 7.003 0.998) 7.073 0.986 ( 0.000 -3.819 2.263) 4.439 0.986 ( 0.000 3.819 2.263) 4.439 1.064 ( 0.000 -2.293 0.680) 2.392 1.064 ( 0.000 2.293 0.680) 2.392 1.199 ( 0.000 -1.744 -0.896) 1.961 1.199 ( 0.000 1.744 -0.896) 1.961 1.406 ( 0.000 -1.545 -3.969) 4.260 1.406 ( 0.000 1.545 -3.969) 4.260 1.464 ( 0.000 -2.958 0.344) 2.978 1.464 ( 0.000 2.958 0.344) 2.978 1.515 ( 0.000 -3.265 -5.899) 6.742 1.515 ( 0.000 3.265 -5.899) 6.742 1.575 ( 0.000 -0.460 1.244) 1.326 1.575 ( 0.000 0.460 1.244) 1.326 1.648 ( 0.000 -2.674 2.500) 3.661 1.648 ( 0.000 2.674 2.500) 3.661 1.750 ( 0.000 -1.011 -1.495) 1.805 1.750 ( 0.000 1.011 -1.495) 1.805 1.881 ( 0.000 -9.708 3.879) 10.454 1.881 ( 0.000 9.708 3.879) 10.454 1.963 ( 0.000 -6.407 -5.140) 8.214 1.963 ( 0.000 6.407 -5.140) 8.214 2.086 ( 0.000 -6.634 1.493) 6.800 2.086 ( 0.000 6.634 1.493) 6.800 2.152 ( 0.000 -2.999 2.598) 3.968 2.152 ( 0.000 2.999 2.598) 3.968 2.312 ( 0.000 -5.690 0.650) 5.727 2.312 ( 0.000 5.690 0.650) 5.727 2.654 ( 0.000 -4.842 -0.278) 4.850 2.654 ( 0.000 4.842 -0.278) 4.850 2.850 ( 0.000 -0.093 1.196) 1.200 2.850 ( 0.000 0.093 1.196) 1.200 2.901 ( 0.000 -0.577 1.132) 1.271 2.901 ( 0.000 0.577 1.132) 1.271 3.016 ( 0.000 -1.026 -2.331) 2.547 3.016 ( 0.000 1.026 -2.331) 2.547 3.196 ( 0.000 -2.248 -2.959) 3.716 3.196 ( 0.000 2.248 -2.959) 3.716 3.528 ( 0.000 -11.183 3.214) 11.636 3.528 ( 0.000 11.183 3.214) 11.636 3.613 ( 0.000 -15.352 -1.529) 15.428 3.613 ( 0.000 15.352 -1.529) 15.428 4.110 ( 0.000 -3.095 -3.499) 4.672 4.110 ( 0.000 3.095 -3.499) 4.672 4.203 ( 0.000 -0.547 0.271) 0.610 4.203 ( 0.000 0.547 0.271) 0.610 4.538 ( 0.000 -1.508 -0.829) 1.721 4.538 ( 0.000 1.508 -0.829) 1.721 4.684 ( 0.000 -1.706 3.863) 4.223 4.684 ( 0.000 1.706 3.863) 4.223 5.058 ( 0.000 -2.356 -1.169) 2.630 5.058 ( 0.000 2.356 -1.169) 2.630 5.127 ( 0.000 -1.444 0.659) 1.587 5.127 ( 0.000 1.444 0.659) 1.587 5.676 ( 0.000 -3.741 -0.096) 3.742 5.676 ( 0.000 3.741 -0.096) 3.742 5.899 ( 0.000 -0.367 0.960) 1.028 5.899 ( 0.000 0.367 0.960) 1.028 6.165 ( 0.000 -4.252 1.205) 4.420 6.165 ( 0.000 4.252 1.205) 4.420 6.272 ( 0.000 -1.531 -0.055) 1.532 6.272 ( 0.000 1.531 -0.055) 1.532 6.410 ( 0.000 -5.138 -0.124) 5.139 6.410 ( 0.000 5.138 -0.124) 5.139 6.526 ( 0.000 -2.391 2.080) 3.170 6.526 ( 0.000 2.391 2.080) 3.170 6.987 ( 0.000 -0.540 2.645) 2.700 6.987 ( 0.000 0.540 2.645) 2.700 7.414 ( 0.000 -2.762 0.286) 2.777 7.414 ( 0.000 2.762 0.286) 2.777 7.702 ( 0.000 -2.040 -2.332) 3.098 7.702 ( 0.000 2.040 -2.332) 3.098 7.736 ( 0.000 -5.686 -3.516) 6.686 7.736 ( 0.000 5.686 -3.516) 6.686 7.932 ( 0.000 -2.192 -0.547) 2.259 7.932 ( 0.000 2.192 -0.547) 2.259 7.987 ( 0.000 -0.826 -1.232) 1.483 7.987 ( 0.000 0.826 -1.232) 1.483 ======================= Grid point 52 (23/48) ======================= q-point: ( 0.25 -0.50 0.14) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 0.313 -2.115 -0.538) 2.204 0.730 ( 0.313 2.115 -0.538) 2.204 0.830 ( -5.196 -5.587 -2.460) 8.017 0.830 ( -5.196 5.587 -2.460) 8.017 0.975 ( 0.666 -2.387 1.825) 3.078 0.975 ( 0.666 2.387 1.825) 3.078 1.021 ( 0.573 -4.028 3.418) 5.314 1.021 ( 0.573 4.028 3.418) 5.314 1.106 ( 3.623 -1.542 0.524) 3.972 1.106 ( 3.623 1.542 0.524) 3.972 1.185 ( -0.847 -1.606 -1.983) 2.689 1.185 ( -0.847 1.606 -1.983) 2.689 1.384 ( -1.973 -4.317 -3.257) 5.757 1.384 ( -1.973 4.317 -3.257) 5.757 1.433 ( -2.782 -1.579 -1.575) 3.565 1.433 ( -2.782 1.579 -1.575) 3.565 1.517 ( 0.543 -2.824 -2.879) 4.069 1.517 ( 0.543 2.824 -2.879) 4.069 1.564 ( -1.542 -3.932 1.031) 4.347 1.564 ( -1.542 3.932 1.031) 4.347 1.673 ( 3.037 -3.548 1.424) 4.883 1.673 ( 3.037 3.548 1.424) 4.883 1.761 ( 0.163 -1.631 -0.587) 1.742 1.761 ( 0.163 1.631 -0.587) 1.742 1.901 ( 2.131 -8.347 1.573) 8.757 1.901 ( 2.131 8.347 1.573) 8.757 1.977 ( 0.492 -3.262 -3.578) 4.866 1.977 ( 0.492 3.262 -3.578) 4.866 2.107 ( 1.648 -4.728 1.169) 5.142 2.107 ( 1.648 4.728 1.169) 5.142 2.149 ( -0.249 -0.458 1.572) 1.656 2.149 ( -0.249 0.458 1.572) 1.656 2.331 ( 2.698 -5.698 1.533) 6.488 2.331 ( 2.698 5.698 1.533) 6.488 2.573 ( -7.082 -5.225 0.785) 8.836 2.573 ( -7.082 5.225 0.785) 8.836 2.852 ( 0.561 -1.000 0.750) 1.370 2.852 ( 0.561 1.000 0.750) 1.370 2.895 ( -0.902 -1.966 1.256) 2.501 2.895 ( -0.902 1.966 1.256) 2.501 3.070 ( 4.347 -0.950 -2.950) 5.339 3.070 ( 4.347 0.950 -2.950) 5.339 3.184 ( -1.269 -1.624 -3.095) 3.719 3.184 ( -1.269 1.624 -3.095) 3.719 3.550 ( 2.047 -12.652 2.355) 13.031 3.550 ( 2.047 12.652 2.355) 13.031 3.611 ( -0.411 -15.296 -0.801) 15.323 3.611 ( -0.411 15.296 -0.801) 15.323 4.117 ( 0.884 -2.513 -2.976) 3.995 4.117 ( 0.884 2.513 -2.976) 3.995 4.185 ( -1.764 -0.834 -0.187) 1.960 4.185 ( -1.764 0.834 -0.187) 1.960 4.554 ( 1.739 -1.486 0.125) 2.291 4.554 ( 1.739 1.486 0.125) 2.291 4.659 ( -2.462 -1.473 3.472) 4.504 4.659 ( -2.462 1.473 3.472) 4.504 5.073 ( 1.407 -2.616 -1.297) 3.241 5.073 ( 1.407 2.616 -1.297) 3.241 5.121 ( -0.642 -1.660 -0.010) 1.780 5.121 ( -0.642 1.660 -0.010) 1.780 5.691 ( 1.766 -2.929 0.158) 3.424 5.691 ( 1.766 2.929 0.158) 3.424 5.846 ( -4.865 -0.251 0.811) 4.938 5.846 ( -4.865 0.251 0.811) 4.938 6.204 ( 3.976 -6.908 0.288) 7.976 6.204 ( 3.976 6.908 0.288) 7.976 6.297 ( 2.220 -3.097 1.063) 3.956 6.297 ( 2.220 3.097 1.063) 3.956 6.387 ( -2.180 -4.593 0.767) 5.142 6.387 ( -2.180 4.593 0.767) 5.142 6.473 ( -5.143 -2.943 2.107) 6.289 6.473 ( -5.143 2.943 2.107) 6.289 7.060 ( 6.936 -3.421 2.070) 8.006 7.060 ( 6.936 3.421 2.070) 8.006 7.355 ( -5.781 -3.736 0.431) 6.896 7.355 ( -5.781 3.736 0.431) 6.896 7.720 ( 1.588 -2.552 -2.808) 4.113 7.720 ( 1.588 2.552 -2.808) 4.113 7.745 ( 0.612 -4.876 -3.403) 5.977 7.745 ( 0.612 4.876 -3.403) 5.977 7.940 ( 0.801 -2.036 -0.617) 2.274 7.940 ( 0.801 2.036 -0.617) 2.274 7.979 ( -0.841 -0.988 -1.102) 1.703 7.979 ( -0.841 0.988 -1.102) 1.703 ======================= Grid point 54 (24/48) ======================= q-point: (-0.50 -0.50 0.14) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( -2.456 -4.292 -2.290) 5.450 0.753 ( 2.276 -4.267 -2.290) 5.351 0.753 ( -2.276 4.267 -2.290) 5.351 0.753 ( 2.456 4.292 -2.290) 5.450 1.002 ( -1.056 -5.106 3.130) 6.082 1.002 ( 0.498 -5.085 3.130) 5.992 1.002 ( -0.498 5.085 3.130) 5.992 1.002 ( 1.056 5.106 3.130) 6.082 1.164 ( -1.760 -2.554 -0.892) 3.227 1.164 ( 0.869 -2.436 -0.892) 2.736 1.164 ( -0.869 2.436 -0.892) 2.736 1.164 ( 1.760 2.554 -0.892) 3.227 1.378 ( -1.899 -4.851 -2.105) 5.619 1.378 ( 1.739 -4.836 -2.105) 5.554 1.378 ( -1.739 4.836 -2.105) 5.554 1.378 ( 1.899 4.851 -2.105) 5.619 1.535 ( -1.249 -3.421 -1.046) 3.789 1.535 ( 1.236 -3.420 -1.046) 3.784 1.535 ( -1.236 3.420 -1.046) 3.784 1.535 ( 1.249 3.421 -1.046) 3.789 1.735 ( -2.739 -3.032 1.104) 4.233 1.735 ( 2.590 -2.999 1.104) 4.114 1.735 ( -2.590 2.999 1.104) 4.114 1.735 ( 2.739 3.032 1.104) 4.233 1.954 ( -2.727 -3.885 -1.701) 5.042 1.954 ( 2.705 -3.882 -1.701) 5.028 1.954 ( -2.705 3.882 -1.701) 5.028 1.954 ( 2.727 3.885 -1.701) 5.042 2.135 ( -0.392 -5.167 0.991) 5.276 2.135 ( 0.079 -5.163 0.991) 5.258 2.135 ( -0.079 5.163 0.991) 5.258 2.135 ( 0.392 5.167 0.991) 5.276 2.430 ( -7.142 -5.892 1.786) 9.430 2.430 ( 6.622 -5.738 1.786) 8.942 2.430 ( -6.622 5.738 1.786) 8.942 2.430 ( 7.142 5.892 1.786) 9.430 2.872 ( -1.252 -2.205 0.891) 2.688 2.872 ( 1.088 -2.183 0.891) 2.597 2.872 ( -1.088 2.183 0.891) 2.597 2.872 ( 1.252 2.205 0.891) 2.688 3.144 ( -2.972 -0.815 -3.284) 4.504 3.144 ( -2.555 0.299 -3.284) 4.172 3.144 ( 2.555 -0.299 -3.284) 4.172 3.144 ( 2.972 0.815 -3.284) 4.504 3.590 ( -1.761 -14.630 0.696) 14.752 3.590 ( 1.756 -14.630 0.696) 14.751 3.590 ( -1.756 14.630 0.696) 14.751 3.590 ( 1.761 14.630 0.696) 14.752 4.146 ( -1.783 -2.020 -1.535) 3.101 4.146 ( 0.674 -1.844 -1.535) 2.492 4.146 ( -0.674 1.844 -1.535) 2.492 4.146 ( 1.783 2.020 -1.535) 3.101 4.602 ( -2.392 -2.635 2.067) 4.115 4.602 ( -0.254 -2.351 2.067) 3.141 4.602 ( 0.254 2.351 2.067) 3.141 4.602 ( 2.392 2.635 2.067) 4.115 5.102 ( -1.341 -2.529 -1.043) 3.047 5.102 ( 1.244 -2.516 -1.043) 2.995 5.102 ( -1.244 2.516 -1.043) 2.995 5.102 ( 1.341 2.529 -1.043) 3.047 5.750 ( -4.408 -1.118 0.578) 4.584 5.750 ( -4.305 1.012 0.578) 4.460 5.750 ( 4.305 -1.012 0.578) 4.460 5.750 ( 4.408 1.118 0.578) 4.584 6.297 ( -4.172 -8.202 -0.840) 9.240 6.297 ( 3.666 -8.141 -0.840) 8.968 6.297 ( -3.666 8.141 -0.840) 8.968 6.297 ( 4.172 8.202 -0.840) 9.240 6.376 ( -3.285 -5.416 3.469) 7.222 6.376 ( 3.058 -5.383 3.469) 7.096 6.376 ( -3.058 5.383 3.469) 7.096 6.376 ( 3.285 5.416 3.469) 7.222 7.214 ( -8.416 -4.446 1.036) 9.574 7.214 ( 2.141 -1.790 1.036) 2.977 7.214 ( -2.141 1.790 1.036) 2.977 7.214 ( 8.416 4.446 1.036) 9.574 7.745 ( -0.671 -4.032 -3.286) 5.245 7.745 ( 0.643 -4.031 -3.286) 5.240 7.745 ( -0.643 4.031 -3.286) 5.240 7.745 ( 0.671 4.032 -3.286) 5.245 7.959 ( -1.034 -1.710 -0.823) 2.162 7.959 ( 0.869 -1.687 -0.823) 2.069 7.959 ( -0.869 1.687 -0.823) 2.069 7.959 ( 1.034 1.710 -0.823) 2.162 ======================= Grid point 70 (25/48) ======================= q-point: ( 0.00 0.00 0.29) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 0.000 0.000 4.261) 4.261 0.488 ( 0.000 0.000 12.294) 12.294 0.514 ( 0.000 0.000 10.238) 10.238 0.667 ( 0.000 0.000 -1.008) 1.008 0.708 ( 0.000 0.000 -4.806) 4.806 0.853 ( 0.000 0.000 -1.266) 1.266 0.896 ( 0.000 0.000 5.995) 5.995 0.926 ( 0.000 0.000 -5.499) 5.499 1.052 ( 0.000 0.000 3.254) 3.254 1.065 ( 0.000 0.000 -1.863) 1.863 1.191 ( 0.000 0.000 -3.016) 3.016 1.243 ( 0.000 0.000 3.859) 3.859 1.285 ( 0.000 0.000 -5.007) 5.007 1.308 ( 0.000 0.000 -0.850) 0.850 1.311 ( 0.000 0.000 -6.532) 6.532 1.322 ( 0.000 0.000 -0.473) 0.473 1.447 ( 0.000 0.000 1.434) 1.434 1.474 ( 0.000 0.000 10.558) 10.558 1.500 ( 0.000 0.000 0.969) 0.969 1.532 ( 0.000 0.000 -0.372) 0.372 1.599 ( 0.000 0.000 4.234) 4.234 1.674 ( 0.000 0.000 -2.535) 2.535 1.692 ( 0.000 0.000 1.836) 1.836 1.908 ( 0.000 0.000 -2.434) 2.434 1.930 ( 0.000 0.000 -3.870) 3.870 1.991 ( 0.000 0.000 -0.541) 0.541 2.003 ( 0.000 0.000 2.839) 2.839 2.105 ( 0.000 0.000 -7.684) 7.684 2.149 ( 0.000 0.000 4.580) 4.580 2.208 ( 0.000 0.000 -2.667) 2.667 2.212 ( 0.000 0.000 6.307) 6.307 2.213 ( 0.000 0.000 4.186) 4.186 2.415 ( 0.000 0.000 -1.535) 1.535 2.448 ( 0.000 0.000 0.074) 0.074 2.530 ( 0.000 0.000 -4.733) 4.733 2.553 ( 0.000 0.000 -6.074) 6.074 2.780 ( 0.000 0.000 2.788) 2.788 2.787 ( 0.000 0.000 0.283) 0.283 2.830 ( 0.000 0.000 -1.252) 1.252 2.836 ( 0.000 0.000 0.646) 0.646 2.888 ( 0.000 0.000 0.668) 0.668 2.916 ( 0.000 0.000 0.226) 0.226 3.041 ( 0.000 0.000 -1.012) 1.012 3.143 ( 0.000 0.000 -1.921) 1.921 3.146 ( 0.000 0.000 4.257) 4.257 3.185 ( 0.000 0.000 2.613) 2.613 4.193 ( 0.000 0.000 1.553) 1.553 4.243 ( 0.000 0.000 -3.455) 3.455 4.249 ( 0.000 0.000 -2.157) 2.157 4.258 ( 0.000 0.000 -2.378) 2.378 4.335 ( 0.000 0.000 -0.698) 0.698 4.375 ( 0.000 0.000 6.241) 6.241 4.376 ( 0.000 0.000 -1.113) 1.113 4.424 ( 0.000 0.000 -0.213) 0.213 4.756 ( 0.000 0.000 -0.299) 0.299 4.926 ( 0.000 0.000 -6.572) 6.572 5.082 ( 0.000 0.000 0.800) 0.800 5.252 ( 0.000 0.000 -2.851) 2.851 5.351 ( 0.000 0.000 2.237) 2.237 5.353 ( 0.000 0.000 1.476) 1.476 5.539 ( 0.000 0.000 1.586) 1.586 5.697 ( 0.000 0.000 -3.080) 3.080 5.754 ( 0.000 0.000 1.031) 1.031 5.826 ( 0.000 0.000 0.942) 0.942 5.877 ( 0.000 0.000 -0.294) 0.294 5.880 ( 0.000 0.000 -1.672) 1.672 6.006 ( 0.000 0.000 3.065) 3.065 6.141 ( 0.000 0.000 -0.964) 0.964 6.394 ( 0.000 0.000 2.367) 2.367 6.412 ( 0.000 0.000 2.688) 2.688 6.585 ( 0.000 0.000 -0.791) 0.791 6.585 ( 0.000 0.000 -0.223) 0.223 6.978 ( 0.000 0.000 -0.776) 0.776 7.033 ( 0.000 0.000 -0.422) 0.422 7.286 ( 0.000 0.000 8.218) 8.218 7.452 ( 0.000 0.000 1.690) 1.690 7.624 ( 0.000 0.000 -1.080) 1.080 7.705 ( 0.000 0.000 -1.699) 1.699 7.727 ( 0.000 0.000 -3.991) 3.991 7.847 ( 0.000 0.000 -6.740) 6.740 7.948 ( 0.000 0.000 0.318) 0.318 7.958 ( 0.000 0.000 0.025) 0.025 7.988 ( 0.000 0.000 -0.060) 0.060 8.121 ( 0.000 0.000 -3.070) 3.070 ======================= Grid point 71 (26/48) ======================= q-point: ( 0.25 0.00 0.29) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 5.727 0.000 3.070) 6.498 0.556 ( 3.561 0.000 6.200) 7.150 0.625 ( 10.340 0.000 7.687) 12.884 0.651 ( -1.348 0.000 -2.261) 2.632 0.737 ( 1.727 0.000 -1.869) 2.545 0.837 ( -1.582 0.000 2.183) 2.696 0.872 ( -3.654 0.000 -3.759) 5.242 0.957 ( 5.712 0.000 2.935) 6.421 1.019 ( -4.791 0.000 -0.311) 4.801 1.079 ( 2.195 0.000 2.779) 3.541 1.207 ( 1.744 0.000 -4.845) 5.149 1.218 ( -1.686 0.000 -4.451) 4.760 1.271 ( -0.528 0.000 1.721) 1.800 1.274 ( -1.100 0.000 -5.401) 5.511 1.353 ( 3.063 0.000 -0.907) 3.194 1.400 ( 3.495 0.000 -1.397) 3.764 1.450 ( -2.538 0.000 6.271) 6.765 1.475 ( 2.340 0.000 1.234) 2.646 1.479 ( -1.184 0.000 2.612) 2.868 1.532 ( -0.185 0.000 -0.034) 0.188 1.617 ( 3.023 0.000 3.804) 4.859 1.683 ( 1.564 0.000 1.286) 2.024 1.726 ( 3.411 0.000 1.553) 3.748 1.869 ( -3.441 0.000 -1.265) 3.666 1.893 ( -3.556 0.000 -1.772) 3.973 2.019 ( -0.462 0.000 -0.773) 0.901 2.020 ( 1.611 0.000 2.646) 3.098 2.062 ( -7.092 0.000 -1.778) 7.311 2.097 ( -4.687 0.000 2.320) 5.230 2.121 ( -3.213 0.000 3.470) 4.729 2.192 ( 1.958 0.000 1.180) 2.286 2.260 ( 1.256 0.000 0.914) 1.553 2.413 ( 0.263 0.000 -1.245) 1.273 2.466 ( 1.692 0.000 -0.958) 1.944 2.498 ( -2.936 0.000 -3.581) 4.631 2.543 ( -1.462 0.000 -5.536) 5.726 2.765 ( -0.181 0.000 1.092) 1.106 2.792 ( -0.275 0.000 1.362) 1.390 2.833 ( 0.544 0.000 -0.784) 0.954 2.845 ( 0.480 0.000 -0.043) 0.482 2.959 ( 5.859 0.000 -1.895) 6.158 2.963 ( 3.788 0.000 -0.847) 3.882 3.041 ( -0.016 0.000 -1.403) 1.403 3.128 ( -1.663 0.000 -1.500) 2.240 3.151 ( 0.546 0.000 3.881) 3.919 3.179 ( -0.571 0.000 2.721) 2.781 4.131 ( -3.945 0.000 -0.423) 3.968 4.168 ( -5.078 0.000 -2.953) 5.874 4.254 ( 0.949 0.000 -1.750) 1.991 4.283 ( 2.092 0.000 -2.361) 3.155 4.319 ( -1.547 0.000 -0.772) 1.729 4.364 ( -1.310 0.000 -1.452) 1.955 4.458 ( 6.930 0.000 6.531) 9.523 4.528 ( 7.255 0.000 -0.341) 7.263 4.755 ( -0.351 0.000 -0.590) 0.687 4.847 ( -6.971 0.000 -3.366) 7.741 5.049 ( -2.774 0.000 1.412) 3.113 5.179 ( -7.123 0.000 -0.727) 7.160 5.296 ( 0.233 0.000 4.112) 4.119 5.361 ( -2.364 0.000 1.554) 2.829 5.553 ( 1.496 0.000 1.329) 2.001 5.658 ( -3.304 0.000 -1.305) 3.552 5.832 ( 7.665 0.000 1.142) 7.750 5.842 ( 1.174 0.000 -0.022) 1.174 5.873 ( -0.419 0.000 -0.413) 0.589 5.979 ( 9.294 0.000 -1.755) 9.458 6.032 ( 2.461 0.000 2.252) 3.336 6.126 ( -1.550 0.000 -0.535) 1.640 6.263 ( -10.071 0.000 1.736) 10.219 6.443 ( -8.415 0.000 -1.479) 8.544 6.479 ( 3.198 0.000 2.006) 3.775 6.635 ( 0.093 0.000 -0.030) 0.098 7.025 ( 4.092 0.000 0.468) 4.119 7.076 ( 2.538 0.000 0.752) 2.647 7.325 ( 3.903 0.000 5.526) 6.766 7.449 ( -0.710 0.000 2.263) 2.372 7.612 ( -0.762 0.000 -1.040) 1.289 7.678 ( -3.446 0.000 -2.629) 4.334 7.745 ( 2.720 0.000 -5.431) 6.074 7.838 ( -1.140 0.000 -6.482) 6.581 7.949 ( 0.154 0.000 0.274) 0.315 7.957 ( -0.157 0.000 0.067) 0.171 8.007 ( 1.885 0.000 -0.575) 1.971 8.099 ( -2.094 0.000 -2.469) 3.238 ======================= Grid point 72 (27/48) ======================= q-point: (-0.50 0.00 0.29) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( -2.254 0.000 1.217) 2.562 0.613 ( 2.254 0.000 1.217) 2.562 0.674 ( -6.999 0.000 -1.285) 7.116 0.674 ( 6.999 0.000 -1.285) 7.116 0.776 ( -5.256 0.000 4.792) 7.112 0.776 ( 5.256 0.000 4.792) 7.112 0.907 ( -6.000 0.000 0.167) 6.002 0.907 ( 6.000 0.000 0.167) 6.002 1.071 ( -4.332 0.000 0.909) 4.426 1.071 ( 4.332 0.000 0.909) 4.426 1.233 ( -3.097 0.000 -2.770) 4.154 1.233 ( 3.097 0.000 -2.770) 4.154 1.245 ( -1.915 0.000 -5.746) 6.057 1.245 ( 1.915 0.000 -5.746) 6.057 1.398 ( -1.874 0.000 1.489) 2.393 1.398 ( 1.874 0.000 1.489) 2.393 1.456 ( -1.552 0.000 1.601) 2.230 1.456 ( 1.552 0.000 1.601) 2.230 1.516 ( -1.628 0.000 0.643) 1.750 1.516 ( 1.628 0.000 0.643) 1.750 1.714 ( -3.354 0.000 1.664) 3.744 1.714 ( 3.354 0.000 1.664) 3.744 1.809 ( -4.891 0.000 0.573) 4.925 1.809 ( 4.891 0.000 0.573) 4.925 1.837 ( -6.193 0.000 6.289) 8.826 1.837 ( 6.193 0.000 6.289) 8.826 2.060 ( -1.228 0.000 -2.072) 2.408 2.060 ( 1.228 0.000 -2.072) 2.408 2.062 ( -2.774 0.000 2.794) 3.937 2.062 ( 2.774 0.000 2.794) 3.937 2.243 ( -2.614 0.000 0.049) 2.615 2.243 ( 2.614 0.000 0.049) 2.615 2.441 ( -2.575 0.000 -1.671) 3.070 2.441 ( 2.575 0.000 -1.671) 3.070 2.505 ( -2.234 0.000 -3.291) 3.978 2.505 ( 2.234 0.000 -3.291) 3.978 2.777 ( -1.090 0.000 0.710) 1.301 2.777 ( 1.090 0.000 0.710) 1.301 2.845 ( -0.478 0.000 -0.463) 0.666 2.845 ( 0.478 0.000 -0.463) 0.666 3.018 ( -1.636 0.000 -3.183) 3.578 3.018 ( 1.636 0.000 -3.183) 3.578 3.073 ( -4.088 0.000 -0.827) 4.171 3.073 ( 4.088 0.000 -0.827) 4.171 3.165 ( -0.845 0.000 3.162) 3.273 3.165 ( 0.845 0.000 3.162) 3.273 4.101 ( -1.240 0.000 -2.464) 2.759 4.101 ( 1.240 0.000 -2.464) 2.759 4.283 ( -1.869 0.000 -1.131) 2.184 4.283 ( 1.869 0.000 -1.131) 2.184 4.328 ( -2.312 0.000 -2.031) 3.077 4.328 ( 2.312 0.000 -2.031) 3.077 4.586 ( -4.079 0.000 3.719) 5.520 4.586 ( 4.079 0.000 3.719) 5.520 4.745 ( -1.807 0.000 -0.431) 1.858 4.745 ( 1.807 0.000 -0.431) 1.858 5.055 ( -4.417 0.000 0.885) 4.505 5.055 ( 4.417 0.000 0.885) 4.505 5.319 ( -1.757 0.000 3.084) 3.550 5.319 ( 1.757 0.000 3.084) 3.550 5.596 ( -2.919 0.000 0.446) 2.953 5.596 ( 2.919 0.000 0.446) 2.953 5.861 ( -0.846 0.000 -0.432) 0.949 5.861 ( 0.846 0.000 -0.432) 0.949 6.015 ( -10.152 0.000 1.536) 10.268 6.015 ( 10.152 0.000 1.536) 10.268 6.085 ( -2.703 0.000 0.664) 2.783 6.085 ( 2.703 0.000 0.664) 2.783 6.230 ( -11.144 0.000 -2.695) 11.466 6.230 ( 11.144 0.000 -2.695) 11.466 6.580 ( -5.161 0.000 1.680) 5.427 6.580 ( 5.161 0.000 1.680) 5.427 7.087 ( -1.632 0.000 1.462) 2.192 7.087 ( 1.632 0.000 1.462) 2.192 7.407 ( -3.800 0.000 3.676) 5.287 7.407 ( 3.800 0.000 3.676) 5.287 7.619 ( -1.948 0.000 -2.990) 3.569 7.619 ( 1.948 0.000 -2.990) 3.569 7.801 ( -2.730 0.000 -6.314) 6.878 7.801 ( 2.730 0.000 -6.314) 6.878 7.953 ( -0.220 0.000 0.170) 0.278 7.953 ( 0.220 0.000 0.170) 0.278 8.052 ( -2.604 0.000 -1.478) 2.994 8.052 ( 2.604 0.000 -1.478) 2.994 ======================= Grid point 75 (28/48) ======================= q-point: ( 0.00 0.17 0.29) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 0.000 5.339 4.499) 6.982 0.576 ( 0.000 6.978 7.215) 10.037 0.624 ( 0.000 5.243 6.947) 8.703 0.756 ( 0.000 10.369 -1.580) 10.489 0.805 ( 0.000 7.153 -1.007) 7.224 0.925 ( 0.000 5.056 0.713) 5.106 0.947 ( 0.000 6.371 2.217) 6.746 0.949 ( 0.000 1.456 -2.277) 2.703 1.046 ( 0.000 -0.117 2.473) 2.475 1.133 ( 0.000 4.606 -1.173) 4.753 1.160 ( 0.000 -0.421 -1.053) 1.134 1.239 ( 0.000 -3.699 -2.279) 4.345 1.289 ( 0.000 -3.027 -3.213) 4.414 1.292 ( 0.000 0.296 -2.249) 2.268 1.334 ( 0.000 0.439 -2.241) 2.283 1.340 ( 0.000 3.449 -3.277) 4.758 1.377 ( 0.000 -1.902 0.096) 1.905 1.495 ( 0.000 -0.911 0.469) 1.024 1.517 ( 0.000 4.491 12.186) 12.987 1.536 ( 0.000 0.958 1.111) 1.467 1.599 ( 0.000 0.076 3.213) 3.214 1.671 ( 0.000 -0.083 -3.161) 3.162 1.720 ( 0.000 2.000 1.591) 2.556 1.861 ( 0.000 -5.870 -3.366) 6.766 1.908 ( 0.000 -2.423 -0.564) 2.488 1.926 ( 0.000 -4.190 0.555) 4.226 1.997 ( 0.000 0.361 -3.356) 3.375 2.055 ( 0.000 -0.753 -0.164) 0.771 2.134 ( 0.000 -0.782 4.504) 4.571 2.147 ( 0.000 -5.026 -3.049) 5.879 2.244 ( 0.000 2.550 4.115) 4.841 2.361 ( 0.000 -7.093 -4.043) 8.164 2.377 ( 0.000 9.101 -0.155) 9.103 2.386 ( 0.000 -4.761 -1.036) 4.872 2.469 ( 0.000 0.263 -0.274) 0.380 2.631 ( 0.000 2.139 -6.182) 6.541 2.785 ( 0.000 1.001 1.441) 1.755 2.818 ( 0.000 1.721 0.441) 1.776 2.847 ( 0.000 0.752 -1.168) 1.389 2.910 ( 0.000 4.114 -1.450) 4.362 2.934 ( 0.000 7.700 2.766) 8.182 2.948 ( 0.000 2.458 1.649) 2.960 3.049 ( 0.000 1.129 -2.976) 3.183 3.119 ( 0.000 -2.356 3.508) 4.226 3.173 ( 0.000 -0.795 1.079) 1.340 3.183 ( 0.000 4.146 -1.341) 4.357 4.094 ( 0.000 -6.677 -0.306) 6.684 4.155 ( 0.000 -5.654 -3.239) 6.515 4.164 ( 0.000 -10.485 2.242) 10.722 4.193 ( 0.000 -8.024 -0.861) 8.070 4.292 ( 0.000 -0.060 -1.060) 1.062 4.342 ( 0.000 2.151 -1.930) 2.890 4.467 ( 0.000 1.437 1.880) 2.366 4.506 ( 0.000 3.967 1.672) 4.305 4.726 ( 0.000 -1.800 0.896) 2.011 4.842 ( 0.000 -5.600 -2.691) 6.213 5.083 ( 0.000 0.151 0.432) 0.458 5.165 ( 0.000 -9.035 2.700) 9.430 5.228 ( 0.000 -3.251 0.530) 3.294 5.242 ( 0.000 -6.980 0.846) 7.032 5.687 ( 0.000 -3.134 0.752) 3.223 5.703 ( 0.000 12.290 1.232) 12.351 5.811 ( 0.000 -2.292 -3.291) 4.011 5.843 ( 0.000 8.434 -2.217) 8.720 5.930 ( 0.000 3.428 0.869) 3.537 5.997 ( 0.000 2.428 -1.844) 3.049 6.083 ( 0.000 7.048 1.480) 7.202 6.165 ( 0.000 6.315 -2.239) 6.700 6.407 ( 0.000 -0.277 2.799) 2.812 6.425 ( 0.000 2.634 2.794) 3.840 6.560 ( 0.000 -2.285 0.785) 2.416 6.586 ( 0.000 -0.754 -0.242) 0.792 7.029 ( 0.000 -0.292 0.090) 0.306 7.047 ( 0.000 6.078 -1.463) 6.252 7.265 ( 0.000 -1.646 7.666) 7.841 7.454 ( 0.000 0.192 1.507) 1.519 7.623 ( 0.000 -0.042 -1.275) 1.275 7.677 ( 0.000 -2.451 0.394) 2.482 7.709 ( 0.000 -1.107 -4.939) 5.061 7.809 ( 0.000 -3.116 -6.537) 7.242 7.940 ( 0.000 -0.956 -0.004) 0.956 7.959 ( 0.000 -0.191 -0.812) 0.834 7.979 ( 0.000 -0.793 -0.205) 0.819 8.082 ( 0.000 -3.320 -2.264) 4.018 ======================= Grid point 76 (29/48) ======================= q-point: ( 0.25 0.17 0.29) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 4.853 3.506 6.095) 8.543 0.599 ( 4.535 2.639 3.979) 6.585 0.705 ( 3.959 5.003 2.881) 7.000 0.769 ( 1.465 10.788 -1.071) 10.940 0.816 ( -0.239 7.978 0.912) 8.034 0.899 ( -3.162 2.885 1.029) 4.402 0.931 ( -0.803 5.331 -0.351) 5.403 0.962 ( 0.231 3.396 0.496) 3.439 1.004 ( -2.354 -2.809 1.952) 4.152 1.092 ( -0.868 1.677 0.359) 1.922 1.218 ( 1.235 -1.108 -1.111) 1.997 1.227 ( -1.703 -1.771 -3.645) 4.396 1.251 ( 0.692 2.099 -3.382) 4.040 1.306 ( -0.822 2.456 -2.090) 3.328 1.345 ( 1.837 -1.258 -2.815) 3.589 1.363 ( 2.245 -3.908 -1.422) 4.726 1.432 ( 3.410 0.863 0.934) 3.640 1.480 ( -1.797 2.729 3.958) 5.133 1.520 ( 0.938 0.028 -0.907) 1.305 1.550 ( -0.172 2.035 1.629) 2.612 1.616 ( 3.404 1.343 7.136) 8.020 1.662 ( 0.338 -0.437 -0.803) 0.975 1.745 ( 0.983 -0.344 1.460) 1.794 1.807 ( -4.367 -2.981 -2.298) 5.765 1.919 ( 1.267 0.064 0.701) 1.450 1.943 ( 2.039 -5.516 -0.713) 5.924 2.010 ( 1.140 -0.962 -2.508) 2.918 2.049 ( -1.571 0.283 -1.304) 2.062 2.095 ( -3.041 -1.352 3.911) 5.135 2.105 ( -5.042 -0.961 1.269) 5.287 2.256 ( 0.972 0.428 2.229) 2.469 2.301 ( -4.251 6.342 0.415) 7.646 2.367 ( 0.035 -4.736 -2.562) 5.385 2.389 ( -0.167 -4.388 -1.825) 4.755 2.490 ( 1.975 1.125 0.340) 2.298 2.607 ( -2.565 2.468 -4.780) 5.960 2.794 ( 0.784 1.350 1.261) 2.007 2.813 ( -0.296 2.146 0.581) 2.243 2.858 ( 0.966 1.658 -1.235) 2.282 2.900 ( -0.857 3.964 -0.309) 4.067 2.984 ( 3.032 1.615 -0.760) 3.518 2.994 ( 4.816 4.564 0.409) 6.648 3.048 ( -0.237 1.139 -3.268) 3.469 3.105 ( -1.129 -2.001 1.641) 2.823 3.171 ( -0.136 -0.517 1.290) 1.396 3.187 ( -0.042 4.020 0.121) 4.022 4.036 ( -3.373 -7.051 -0.776) 7.855 4.068 ( -4.734 -6.792 -3.102) 8.841 4.213 ( 2.917 -7.329 0.187) 7.890 4.244 ( 1.556 -4.110 -1.768) 4.737 4.321 ( 2.517 -1.467 0.157) 2.917 4.358 ( 0.920 1.627 -1.485) 2.387 4.489 ( 2.014 -1.026 3.303) 4.003 4.523 ( 1.968 1.855 1.235) 2.973 4.722 ( -0.382 -2.052 0.626) 2.179 4.792 ( -4.248 -3.548 -0.920) 5.611 5.047 ( -2.700 -0.243 1.371) 3.038 5.119 ( -4.148 -4.312 1.169) 6.097 5.228 ( 0.663 -4.242 0.653) 4.343 5.258 ( 0.267 -6.600 0.718) 6.644 5.683 ( 0.557 6.993 0.997) 7.085 5.735 ( 2.008 1.089 -0.469) 2.332 5.821 ( 1.712 -1.782 -0.540) 2.529 5.830 ( -1.763 7.909 -1.713) 8.282 5.907 ( -1.751 0.372 1.766) 2.515 5.986 ( 0.070 2.025 -0.580) 2.108 6.120 ( 1.012 3.467 1.342) 3.853 6.210 ( 6.116 10.030 -2.508) 12.013 6.320 ( -7.286 4.768 3.009) 9.213 6.457 ( 3.456 -1.380 2.794) 4.653 6.490 ( -5.679 1.972 -1.099) 6.111 6.602 ( -0.853 -2.884 0.199) 3.014 7.067 ( 1.751 3.414 -0.116) 3.839 7.071 ( 2.708 0.283 1.001) 2.901 7.300 ( 3.716 -2.171 5.506) 6.988 7.446 ( -1.345 -0.344 1.998) 2.433 7.612 ( -0.707 0.086 -1.019) 1.243 7.653 ( -2.214 -1.755 -2.170) 3.562 7.733 ( 2.397 -1.087 -5.202) 5.829 7.807 ( -0.565 -2.644 -6.234) 6.795 7.941 ( 0.121 -0.936 0.021) 0.944 7.952 ( -0.467 -0.516 -0.372) 0.789 7.996 ( 1.516 -1.013 -0.767) 1.978 8.066 ( -1.561 -2.861 -1.952) 3.799 ======================= Grid point 77 (30/48) ======================= q-point: (-0.50 0.17 0.29) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -1.685 1.261 4.378) 4.857 0.676 ( 1.685 1.261 4.378) 4.857 0.744 ( -4.166 6.465 -0.832) 7.736 0.744 ( 4.166 6.465 -0.832) 7.736 0.828 ( -3.952 5.997 1.010) 7.253 0.828 ( 3.952 5.997 1.010) 7.253 0.928 ( -1.046 3.028 2.823) 4.270 0.928 ( 1.046 3.028 2.823) 4.270 1.051 ( -3.859 -1.213 -0.266) 4.054 1.051 ( 3.859 -1.213 -0.266) 4.054 1.214 ( -0.941 -1.480 -2.626) 3.158 1.214 ( 0.941 -1.480 -2.626) 3.158 1.284 ( -1.747 2.591 -3.121) 4.417 1.284 ( 1.747 2.591 -3.121) 4.417 1.380 ( -1.392 -1.929 -1.076) 2.611 1.380 ( 1.392 -1.929 -1.076) 2.611 1.463 ( -0.942 1.670 1.411) 2.380 1.463 ( 0.942 1.670 1.411) 2.380 1.534 ( -0.895 0.747 0.053) 1.167 1.534 ( 0.895 0.747 0.053) 1.167 1.694 ( -4.150 -2.819 -1.609) 5.269 1.694 ( 4.150 -2.819 -1.609) 5.269 1.736 ( -5.329 0.409 3.791) 6.553 1.736 ( 5.329 0.409 3.791) 6.553 1.962 ( -3.469 2.749 3.732) 5.789 1.962 ( 3.469 2.749 3.732) 5.789 2.015 ( -3.682 -0.514 -1.116) 3.882 2.015 ( 3.682 -0.514 -1.116) 3.882 2.045 ( -1.997 -2.292 0.733) 3.127 2.045 ( 1.997 -2.292 0.733) 3.127 2.261 ( -0.465 2.174 0.975) 2.428 2.261 ( 0.465 2.174 0.975) 2.428 2.378 ( -0.879 -4.433 -2.090) 4.979 2.378 ( 0.879 -4.433 -2.090) 4.979 2.545 ( -3.536 2.118 -1.459) 4.373 2.545 ( 3.536 2.118 -1.459) 4.373 2.807 ( -0.468 2.065 0.835) 2.276 2.807 ( 0.468 2.065 0.835) 2.276 2.880 ( -1.228 2.673 -0.744) 3.035 2.880 ( 1.228 2.673 -0.744) 3.035 3.032 ( -1.668 0.790 -2.420) 3.043 3.032 ( 1.668 0.790 -2.420) 3.043 3.073 ( -2.730 0.727 -0.929) 2.974 3.073 ( 2.730 0.727 -0.929) 2.974 3.176 ( -0.746 1.902 1.494) 2.531 3.176 ( 0.746 1.902 1.494) 2.531 4.010 ( -0.989 -6.595 -2.604) 7.159 4.010 ( 0.989 -6.595 -2.604) 7.159 4.250 ( -0.872 -4.277 -1.255) 4.542 4.250 ( 0.872 -4.277 -1.255) 4.542 4.357 ( -1.117 0.337 -0.609) 1.316 4.357 ( 1.117 0.337 -0.609) 1.316 4.536 ( -1.861 -2.696 3.376) 4.704 4.536 ( 1.861 -2.696 3.376) 4.704 4.727 ( -1.793 -1.385 0.290) 2.284 4.727 ( 1.793 -1.385 0.290) 2.284 5.040 ( -2.656 -0.871 0.891) 2.934 5.040 ( 2.656 -0.871 0.891) 2.934 5.248 ( -1.062 -4.921 0.770) 5.093 5.248 ( 1.062 -4.921 0.770) 5.093 5.720 ( -3.047 7.611 -0.091) 8.199 5.720 ( 3.047 7.611 -0.091) 8.199 5.826 ( -2.552 -2.256 0.310) 3.420 5.826 ( 2.552 -2.256 0.310) 3.420 5.941 ( -4.275 -1.098 0.609) 4.456 5.941 ( 4.275 -1.098 0.609) 4.456 6.181 ( -5.613 6.449 2.211) 8.830 6.181 ( 5.613 6.449 2.211) 8.830 6.357 ( -7.783 8.261 -2.027) 11.529 6.357 ( 7.783 8.261 -2.027) 11.529 6.543 ( -4.712 -3.466 1.440) 6.024 6.543 ( 4.712 -3.466 1.440) 6.024 7.093 ( -0.449 0.832 1.526) 1.795 7.093 ( 0.449 0.832 1.526) 1.795 7.388 ( -4.579 -1.817 3.353) 5.959 7.388 ( 4.579 -1.817 3.353) 5.959 7.616 ( -1.272 -0.124 -2.728) 3.012 7.616 ( 1.272 -0.124 -2.728) 3.012 7.781 ( -2.176 -1.752 -5.979) 6.600 7.781 ( 2.176 -1.752 -5.979) 6.600 7.945 ( -0.292 -0.810 -0.068) 0.864 7.945 ( 0.292 -0.810 -0.068) 0.864 8.031 ( -1.980 -1.900 -1.364) 3.065 8.031 ( 1.980 -1.900 -1.364) 3.065 ======================= Grid point 80 (31/48) ======================= q-point: ( 0.00 0.33 0.29) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 0.000 5.807 1.475) 5.992 0.734 ( 0.000 4.860 4.417) 6.567 0.748 ( 0.000 8.611 3.416) 9.264 0.898 ( 0.000 2.367 -2.610) 3.524 0.937 ( 0.000 5.475 3.932) 6.740 0.951 ( 0.000 0.257 3.762) 3.771 1.020 ( 0.000 1.039 1.571) 1.883 1.112 ( 0.000 3.956 -1.962) 4.416 1.124 ( 0.000 3.133 -3.116) 4.419 1.127 ( 0.000 -3.993 0.152) 3.996 1.165 ( 0.000 0.669 1.327) 1.486 1.175 ( 0.000 0.542 -1.597) 1.686 1.234 ( 0.000 -0.176 1.601) 1.611 1.271 ( 0.000 1.524 -1.584) 2.198 1.354 ( 0.000 2.417 -4.897) 5.461 1.422 ( 0.000 4.344 2.216) 4.877 1.430 ( 0.000 3.731 -3.542) 5.144 1.458 ( 0.000 -1.132 -3.032) 3.236 1.540 ( 0.000 0.042 -0.380) 0.383 1.595 ( 0.000 -0.521 -1.327) 1.425 1.659 ( 0.000 2.347 7.229) 7.601 1.678 ( 0.000 0.750 -3.858) 3.930 1.743 ( 0.000 1.137 -0.355) 1.191 1.784 ( 0.000 -0.634 -2.364) 2.448 1.827 ( 0.000 -5.138 2.125) 5.560 1.868 ( 0.000 2.070 2.927) 3.586 1.974 ( 0.000 -3.904 -5.592) 6.820 2.030 ( 0.000 -5.284 -2.320) 5.771 2.042 ( 0.000 -0.870 0.260) 0.908 2.147 ( 0.000 2.250 3.936) 4.534 2.210 ( 0.000 -5.967 -3.387) 6.862 2.281 ( 0.000 1.467 3.073) 3.405 2.284 ( 0.000 -5.461 1.552) 5.677 2.437 ( 0.000 -3.461 -0.271) 3.472 2.544 ( 0.000 6.859 -0.272) 6.864 2.663 ( 0.000 0.974 -2.857) 3.018 2.828 ( 0.000 2.838 -1.615) 3.265 2.861 ( 0.000 0.778 -0.406) 0.878 2.866 ( 0.000 2.129 -0.011) 2.129 2.924 ( 0.000 -0.783 0.967) 1.245 2.987 ( 0.000 0.929 1.218) 1.532 3.029 ( 0.000 -2.177 -0.402) 2.214 3.085 ( 0.000 0.853 -1.729) 1.928 3.148 ( 0.000 -1.436 -2.229) 2.652 3.231 ( 0.000 15.891 -0.609) 15.903 3.338 ( 0.000 10.500 0.383) 10.507 3.896 ( 0.000 -13.952 3.614) 14.413 3.900 ( 0.000 -12.726 -0.776) 12.750 4.060 ( 0.000 -3.621 -1.575) 3.949 4.075 ( 0.000 -3.041 -4.344) 5.302 4.246 ( 0.000 -3.336 0.195) 3.341 4.305 ( 0.000 -5.265 -0.010) 5.265 4.498 ( 0.000 2.269 2.439) 3.331 4.547 ( 0.000 0.603 0.366) 0.705 4.720 ( 0.000 1.060 2.662) 2.865 4.770 ( 0.000 -1.457 0.810) 1.667 5.043 ( 0.000 -2.389 1.677) 2.919 5.093 ( 0.000 0.928 -0.279) 0.969 5.120 ( 0.000 -4.703 -0.293) 4.712 5.173 ( 0.000 -2.539 -0.921) 2.701 5.652 ( 0.000 -0.123 1.143) 1.149 5.745 ( 0.000 -3.546 -1.459) 3.834 5.908 ( 0.000 0.350 0.445) 0.566 5.921 ( 0.000 2.850 0.003) 2.850 6.019 ( 0.000 7.403 1.174) 7.496 6.079 ( 0.000 8.075 -0.747) 8.110 6.240 ( 0.000 6.856 -0.574) 6.880 6.285 ( 0.000 1.260 -1.514) 1.970 6.429 ( 0.000 2.368 -0.498) 2.420 6.434 ( 0.000 -3.873 1.392) 4.115 6.542 ( 0.000 2.083 3.246) 3.857 6.551 ( 0.000 -1.609 1.257) 2.042 7.030 ( 0.000 0.753 2.140) 2.269 7.136 ( 0.000 -0.730 4.848) 4.903 7.281 ( 0.000 5.485 -0.429) 5.502 7.453 ( 0.000 -0.624 0.724) 0.956 7.627 ( 0.000 0.560 -1.838) 1.921 7.636 ( 0.000 -0.974 -0.440) 1.069 7.682 ( 0.000 -1.520 -3.849) 4.138 7.733 ( 0.000 -4.181 -6.318) 7.576 7.915 ( 0.000 -0.920 -0.009) 0.920 7.947 ( 0.000 -0.942 -1.348) 1.645 7.962 ( 0.000 -0.670 -0.721) 0.985 8.005 ( 0.000 -3.599 -1.460) 3.883 ======================= Grid point 81 (32/48) ======================= q-point: ( 0.25 0.33 0.29) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( -0.024 4.041 1.965) 4.493 0.678 ( 0.589 4.842 2.481) 5.472 0.794 ( 0.053 2.267 4.328) 4.886 0.874 ( -5.373 -3.448 -2.773) 6.960 0.948 ( 2.058 4.124 2.548) 5.267 0.964 ( 1.552 6.289 4.650) 7.974 0.986 ( 0.695 3.153 2.653) 4.179 1.069 ( -3.052 2.970 -2.011) 4.709 1.106 ( -0.894 4.394 -1.747) 4.812 1.149 ( -1.729 4.778 -0.585) 5.115 1.166 ( 0.368 -0.114 -0.625) 0.734 1.200 ( -0.835 1.272 1.779) 2.341 1.243 ( 4.467 -4.374 0.691) 6.290 1.296 ( 1.538 -1.349 -0.953) 2.257 1.346 ( -0.558 2.586 -3.899) 4.712 1.370 ( -2.277 2.270 -1.057) 3.385 1.475 ( 2.878 1.144 -2.787) 4.167 1.497 ( 1.380 0.608 -1.383) 2.046 1.530 ( -0.658 0.687 -1.135) 1.481 1.568 ( -2.656 -0.336 -0.983) 2.852 1.657 ( -0.357 0.543 -0.135) 0.664 1.681 ( -0.029 -0.545 -2.141) 2.210 1.730 ( 0.880 3.214 2.911) 4.425 1.822 ( 2.456 -5.373 -2.580) 6.446 1.843 ( -0.753 5.660 0.283) 5.717 1.869 ( 2.936 -4.277 1.907) 5.527 1.951 ( -1.247 -4.062 -3.806) 5.705 2.032 ( -1.419 -3.000 -1.506) 3.644 2.060 ( 0.981 0.105 -0.059) 0.988 2.139 ( -0.873 2.437 3.783) 4.584 2.226 ( 1.597 -5.290 -2.681) 6.141 2.283 ( 0.941 -1.600 2.620) 3.211 2.292 ( 0.634 -1.276 2.049) 2.496 2.443 ( -1.473 1.826 0.307) 2.366 2.503 ( -1.227 2.547 2.216) 3.592 2.636 ( -2.848 0.192 -1.577) 3.261 2.835 ( 0.688 2.153 -0.355) 2.288 2.859 ( -0.492 2.416 0.294) 2.483 2.877 ( 1.400 0.111 -0.643) 1.545 2.932 ( -0.289 -0.229 -0.150) 0.398 3.005 ( 1.692 0.177 -0.418) 1.752 3.039 ( 1.175 -0.877 -1.512) 2.107 3.074 ( -0.847 0.453 -2.376) 2.563 3.127 ( -1.758 -0.118 -2.685) 3.212 3.261 ( 2.717 13.670 0.172) 13.939 3.341 ( -0.181 10.797 0.415) 10.807 3.865 ( -1.732 -10.044 0.480) 10.204 3.884 ( -1.905 -11.734 -1.114) 11.939 4.080 ( 3.042 -3.913 -0.949) 5.047 4.135 ( 3.951 -5.583 -2.441) 7.262 4.233 ( -1.379 -5.367 0.593) 5.573 4.286 ( -1.929 -6.328 0.248) 6.620 4.520 ( 2.191 3.172 2.238) 4.457 4.564 ( 1.389 1.506 0.682) 2.159 4.703 ( -1.535 0.134 2.314) 2.780 4.742 ( -2.592 -1.422 0.957) 3.107 5.034 ( -0.513 -0.421 1.205) 1.376 5.076 ( -1.883 0.328 -0.541) 1.986 5.131 ( 1.131 -4.317 -0.559) 4.498 5.166 ( -0.544 -3.151 -0.929) 3.329 5.681 ( 3.023 -0.453 1.078) 3.242 5.753 ( 0.924 -2.890 -1.099) 3.227 5.860 ( -4.816 0.800 0.151) 4.884 5.869 ( -3.761 -0.500 0.511) 3.829 6.017 ( 1.105 9.289 1.115) 9.420 6.118 ( 0.591 9.620 -1.656) 9.780 6.249 ( 2.203 6.905 1.541) 7.410 6.339 ( 4.609 -1.036 -1.254) 4.888 6.393 ( -2.842 2.667 1.905) 4.338 6.449 ( 1.239 -0.843 0.780) 1.689 6.505 ( -2.392 1.737 2.730) 4.024 6.535 ( -2.624 -2.912 1.087) 4.067 7.071 ( 3.322 1.030 2.654) 4.375 7.168 ( 2.108 2.625 0.823) 3.466 7.260 ( -0.504 0.680 2.481) 2.622 7.426 ( -3.222 -1.864 1.051) 3.868 7.620 ( -0.274 0.765 -1.355) 1.580 7.634 ( -0.263 0.309 -2.688) 2.718 7.700 ( 1.701 -2.049 -4.451) 5.187 7.740 ( 0.317 -3.714 -5.683) 6.797 7.918 ( 0.380 -0.723 -0.081) 0.821 7.940 ( -0.561 -0.401 -0.863) 1.105 7.969 ( 0.630 -1.484 -1.058) 1.929 7.998 ( -0.672 -3.257 -1.359) 3.593 ======================= Grid point 82 (33/48) ======================= q-point: (-0.50 0.33 0.29) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( -2.319 1.133 2.625) 3.682 0.692 ( 2.319 1.133 2.625) 3.682 0.784 ( -2.429 -1.437 0.680) 2.903 0.784 ( 2.429 -1.437 0.680) 2.903 0.979 ( -1.332 5.322 1.522) 5.694 0.979 ( 1.332 5.322 1.522) 5.694 1.022 ( -2.650 4.858 2.598) 6.114 1.022 ( 2.650 4.858 2.598) 6.114 1.107 ( -1.619 4.175 -1.287) 4.659 1.107 ( 1.619 4.175 -1.287) 4.659 1.179 ( -1.276 1.646 1.040) 2.328 1.179 ( 1.276 1.646 1.040) 2.328 1.305 ( -1.355 -3.383 -0.892) 3.752 1.305 ( 1.355 -3.383 -0.892) 3.752 1.345 ( -0.620 1.104 -1.707) 2.126 1.345 ( 0.620 1.104 -1.707) 2.126 1.503 ( -0.821 0.893 -0.960) 1.547 1.503 ( 0.821 0.893 -0.960) 1.547 1.528 ( -0.223 -0.930 -2.005) 2.221 1.528 ( 0.223 -0.930 -2.005) 2.221 1.666 ( -1.059 0.583 -3.180) 3.402 1.666 ( 1.059 0.583 -3.180) 3.402 1.785 ( -3.488 2.285 1.214) 4.343 1.785 ( 3.488 2.285 1.214) 4.343 1.887 ( -1.351 -3.897 -2.779) 4.974 1.887 ( 1.351 -3.897 -2.779) 4.974 1.972 ( -3.572 -2.901 0.041) 4.602 1.972 ( 3.572 -2.901 0.041) 4.602 2.098 ( -3.030 3.002 2.312) 4.852 2.098 ( 3.030 3.002 2.312) 4.852 2.267 ( -2.091 -5.529 -1.419) 6.079 2.267 ( 2.091 -5.529 -1.419) 6.079 2.355 ( -5.098 5.992 3.961) 8.808 2.355 ( 5.098 5.992 3.961) 8.808 2.560 ( -4.699 -1.223 0.903) 4.939 2.560 ( 4.699 -1.223 0.903) 4.939 2.848 ( -0.619 1.894 0.458) 2.044 2.848 ( 0.619 1.894 0.458) 2.044 2.910 ( -1.753 -0.089 -0.450) 1.812 2.910 ( 1.753 -0.089 -0.450) 1.812 3.036 ( -1.554 0.544 -2.575) 3.057 3.036 ( 1.554 0.544 -2.575) 3.057 3.089 ( -2.140 -0.406 -2.740) 3.501 3.089 ( 2.140 -0.406 -2.740) 3.501 3.315 ( -2.497 11.817 0.561) 12.091 3.315 ( 2.497 11.817 0.561) 12.091 3.854 ( -0.733 -9.129 -1.497) 9.280 3.854 ( 0.733 -9.129 -1.497) 9.280 4.150 ( -3.247 -4.263 -0.686) 5.403 4.150 ( 3.247 -4.263 -0.686) 5.403 4.238 ( -2.692 -8.567 0.367) 8.987 4.238 ( 2.692 -8.567 0.367) 8.987 4.567 ( -1.865 3.907 1.796) 4.687 4.567 ( 1.865 3.907 1.796) 4.687 4.694 ( -1.532 -1.873 1.289) 2.741 4.694 ( 1.532 -1.873 1.289) 2.741 5.040 ( -1.300 1.010 0.013) 1.646 5.040 ( 1.300 1.010 0.013) 1.646 5.153 ( -0.923 -4.095 -0.884) 4.289 5.153 ( 0.923 -4.095 -0.884) 4.289 5.761 ( -4.958 -0.686 0.410) 5.022 5.761 ( 4.958 -0.686 0.410) 5.022 5.793 ( -3.235 -1.754 0.158) 3.683 5.793 ( 3.235 -1.754 0.158) 3.683 6.072 ( -3.897 10.618 -0.091) 11.311 6.072 ( 3.897 10.618 -0.091) 11.311 6.322 ( -4.159 6.409 2.589) 8.067 6.322 ( 4.159 6.409 2.589) 8.067 6.440 ( -5.045 -5.047 0.027) 7.136 6.440 ( 5.045 -5.047 0.027) 7.136 6.480 ( -2.056 1.628 1.682) 3.116 6.480 ( 2.056 1.628 1.682) 3.116 7.139 ( -3.638 3.849 1.126) 5.415 7.139 ( 3.638 3.849 1.126) 5.415 7.333 ( -5.979 -3.591 2.351) 7.360 7.333 ( 5.979 -3.591 2.351) 7.360 7.625 ( -0.605 1.203 -2.743) 3.056 7.625 ( 0.605 1.203 -2.743) 3.056 7.732 ( -1.254 -2.936 -5.185) 6.089 7.732 ( 1.254 -2.936 -5.185) 6.089 7.928 ( -0.640 -0.368 -0.373) 0.827 7.928 ( 0.640 -0.368 -0.373) 0.827 7.983 ( -0.797 -2.435 -1.222) 2.838 7.983 ( 0.797 -2.435 -1.222) 2.838 ======================= Grid point 85 (34/48) ======================= q-point: ( 0.00 -0.50 0.29) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 0.000 -3.081 1.472) 3.415 0.755 ( 0.000 3.081 1.472) 3.415 0.886 ( 0.000 -3.841 0.566) 3.882 0.886 ( 0.000 3.841 0.566) 3.882 1.006 ( 0.000 -2.405 1.906) 3.068 1.006 ( 0.000 2.405 1.906) 3.068 1.040 ( 0.000 -2.748 2.682) 3.840 1.040 ( 0.000 2.748 2.682) 3.840 1.079 ( 0.000 -2.002 -0.093) 2.005 1.079 ( 0.000 2.002 -0.093) 2.005 1.174 ( 0.000 -1.033 0.266) 1.067 1.174 ( 0.000 1.033 0.266) 1.067 1.341 ( 0.000 -1.666 -1.891) 2.520 1.341 ( 0.000 1.666 -1.891) 2.520 1.400 ( 0.000 -3.760 -3.510) 5.144 1.400 ( 0.000 3.760 -3.510) 5.144 1.482 ( 0.000 -0.642 -0.099) 0.650 1.482 ( 0.000 0.642 -0.099) 0.650 1.554 ( 0.000 -1.633 -3.421) 3.791 1.554 ( 0.000 1.633 -3.421) 3.791 1.698 ( 0.000 -0.421 0.271) 0.501 1.698 ( 0.000 0.421 0.271) 0.501 1.733 ( 0.000 -0.856 0.835) 1.196 1.733 ( 0.000 0.856 0.835) 1.196 1.842 ( 0.000 -6.855 -4.574) 8.241 1.842 ( 0.000 6.855 -4.574) 8.241 1.951 ( 0.000 -2.865 0.750) 2.962 1.951 ( 0.000 2.865 0.750) 2.962 2.099 ( 0.000 -5.755 -0.168) 5.757 2.099 ( 0.000 5.755 -0.168) 5.757 2.194 ( 0.000 -2.556 2.059) 3.282 2.194 ( 0.000 2.556 2.059) 3.282 2.344 ( 0.000 -4.662 2.028) 5.084 2.344 ( 0.000 4.662 2.028) 5.084 2.649 ( 0.000 -2.869 -0.298) 2.884 2.649 ( 0.000 2.869 -0.298) 2.884 2.872 ( 0.000 -1.335 -0.148) 1.343 2.872 ( 0.000 1.335 -0.148) 1.343 2.895 ( 0.000 -1.971 -0.733) 2.103 2.895 ( 0.000 1.971 -0.733) 2.103 2.994 ( 0.000 -0.437 0.280) 0.519 2.994 ( 0.000 0.437 0.280) 0.519 3.115 ( 0.000 -1.662 -3.918) 4.256 3.115 ( 0.000 1.662 -3.918) 4.256 3.578 ( 0.000 -10.910 -1.645) 11.033 3.578 ( 0.000 10.910 -1.645) 11.033 3.604 ( 0.000 -7.944 3.486) 8.675 3.604 ( 0.000 7.944 3.486) 8.675 4.035 ( 0.000 -0.723 -3.030) 3.115 4.035 ( 0.000 0.723 -3.030) 3.115 4.218 ( 0.000 -1.626 0.831) 1.826 4.218 ( 0.000 1.626 0.831) 1.826 4.540 ( 0.000 -1.326 0.675) 1.488 4.540 ( 0.000 1.326 0.675) 1.488 4.747 ( 0.000 -1.204 2.418) 2.701 4.747 ( 0.000 1.204 2.418) 2.701 5.046 ( 0.000 -2.193 -0.092) 2.195 5.046 ( 0.000 2.193 -0.092) 2.195 5.124 ( 0.000 -2.016 -0.742) 2.148 5.124 ( 0.000 2.016 -0.742) 2.148 5.679 ( 0.000 -2.516 0.364) 2.542 5.679 ( 0.000 2.516 0.364) 2.542 5.914 ( 0.000 -0.587 0.447) 0.738 5.914 ( 0.000 0.587 0.447) 0.738 6.185 ( 0.000 -1.293 0.405) 1.355 6.185 ( 0.000 1.293 0.405) 1.355 6.274 ( 0.000 -2.203 0.101) 2.205 6.274 ( 0.000 2.203 0.101) 2.205 6.405 ( 0.000 -3.510 -0.110) 3.511 6.405 ( 0.000 3.510 -0.110) 3.511 6.565 ( 0.000 -0.993 1.391) 1.709 6.565 ( 0.000 0.993 1.391) 1.709 7.074 ( 0.000 -3.378 5.476) 6.434 7.074 ( 0.000 3.378 5.476) 6.434 7.406 ( 0.000 -4.502 -1.491) 4.742 7.406 ( 0.000 4.502 -1.491) 4.742 7.648 ( 0.000 -0.870 -2.551) 2.695 7.648 ( 0.000 0.870 -2.551) 2.695 7.653 ( 0.000 -2.140 -3.740) 4.309 7.653 ( 0.000 2.140 -3.740) 4.309 7.920 ( 0.000 -1.360 -0.571) 1.475 7.920 ( 0.000 1.360 -0.571) 1.475 7.959 ( 0.000 -0.653 -1.349) 1.499 7.959 ( 0.000 0.653 -1.349) 1.499 ======================= Grid point 87 (35/48) ======================= q-point: ( 0.25 -0.50 0.29) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -1.436 -1.948 0.816) 2.554 0.735 ( -1.436 1.948 0.816) 2.554 0.809 ( -5.475 -2.428 0.715) 6.031 0.809 ( -5.475 2.428 0.715) 6.031 1.015 ( 1.357 -2.165 2.273) 3.419 1.015 ( 1.357 2.165 2.273) 3.419 1.084 ( 1.677 -4.110 1.925) 4.839 1.084 ( 1.677 4.110 1.925) 4.839 1.116 ( 2.828 -4.078 -0.266) 4.970 1.116 ( 2.828 4.078 -0.266) 4.970 1.161 ( -0.239 -2.776 2.054) 3.462 1.161 ( -0.239 2.776 2.054) 3.462 1.328 ( -0.944 -4.143 -1.631) 4.551 1.328 ( -0.944 4.143 -1.631) 4.551 1.383 ( -1.951 -2.120 -2.846) 4.049 1.383 ( -1.951 2.120 -2.846) 4.049 1.481 ( 0.373 -1.163 -1.184) 1.701 1.481 ( 0.373 1.163 -1.184) 1.701 1.551 ( -1.374 -1.166 -2.243) 2.877 1.551 ( -1.374 1.166 -2.243) 2.877 1.696 ( 0.570 -2.591 -0.725) 2.750 1.696 ( 0.570 2.591 -0.725) 2.750 1.730 ( -0.289 -1.548 -1.896) 2.465 1.730 ( -0.289 1.548 -1.896) 2.465 1.860 ( 2.488 -3.516 -3.052) 5.279 1.860 ( 2.488 3.516 -3.052) 5.279 1.958 ( -0.516 -3.231 -0.672) 3.340 1.958 ( -0.516 3.231 -0.672) 3.340 2.124 ( 2.102 -5.229 0.446) 5.654 2.124 ( 2.102 5.229 0.446) 5.654 2.182 ( -1.068 -2.534 2.028) 3.417 2.182 ( -1.068 2.534 2.028) 3.417 2.380 ( 3.983 -4.993 2.950) 7.036 2.380 ( 3.983 4.993 2.950) 7.036 2.598 ( -4.854 -3.945 1.485) 6.429 2.598 ( -4.854 3.945 1.485) 6.429 2.866 ( 0.399 -0.990 0.157) 1.079 2.866 ( 0.399 0.990 0.157) 1.079 2.908 ( -0.252 -1.995 -0.311) 2.035 2.908 ( -0.252 1.995 -0.311) 2.035 3.014 ( 2.199 -1.116 -1.753) 3.026 3.014 ( 2.199 1.116 -1.753) 3.026 3.102 ( -1.416 -1.619 -4.065) 4.599 3.102 ( -1.416 1.619 -4.065) 4.599 3.583 ( 0.767 -11.519 -0.556) 11.558 3.583 ( 0.767 11.519 -0.556) 11.558 3.613 ( 0.309 -9.576 1.948) 9.777 3.613 ( 0.309 9.576 1.948) 9.777 4.056 ( 2.311 -1.402 -2.366) 3.592 4.056 ( 2.311 1.402 -2.366) 3.592 4.190 ( -2.902 -1.699 0.404) 3.387 4.190 ( -2.902 1.699 0.404) 3.387 4.570 ( 2.983 -1.218 1.041) 3.387 4.570 ( 2.983 1.218 1.041) 3.387 4.718 ( -3.007 -1.073 2.230) 3.895 4.718 ( -3.007 1.073 2.230) 3.895 5.056 ( 0.962 -2.346 -0.408) 2.568 5.056 ( 0.962 2.346 -0.408) 2.568 5.110 ( -1.360 -2.136 -0.918) 2.693 5.110 ( -1.360 2.136 -0.918) 2.693 5.698 ( 2.136 -1.978 0.526) 2.958 5.698 ( 2.136 1.978 0.526) 2.958 5.859 ( -4.934 -0.201 0.448) 4.958 5.859 ( -4.934 0.201 0.448) 4.958 6.206 ( 2.717 -6.619 -0.082) 7.155 6.206 ( 2.717 6.619 -0.082) 7.155 6.308 ( 1.538 -3.969 -0.536) 4.290 6.308 ( 1.538 3.969 -0.536) 4.290 6.407 ( 0.693 -3.255 1.767) 3.768 6.407 ( 0.693 3.255 1.767) 3.768 6.525 ( -3.589 -1.135 2.362) 4.444 6.525 ( -3.589 1.135 2.362) 4.444 7.123 ( 4.875 -3.709 3.912) 7.269 7.123 ( 4.875 3.709 3.912) 7.269 7.356 ( -4.929 -5.046 -0.729) 7.091 7.356 ( -4.929 5.046 -0.729) 7.091 7.654 ( 0.755 -2.273 -3.283) 4.064 7.654 ( 0.755 2.273 -3.283) 4.064 7.666 ( 0.667 -2.811 -3.621) 4.633 7.666 ( 0.667 2.811 -3.621) 4.633 7.926 ( 0.605 -1.327 -0.671) 1.605 7.926 ( 0.605 1.327 -0.671) 1.605 7.953 ( -0.552 -0.785 -1.211) 1.545 7.953 ( -0.552 0.785 -1.211) 1.545 ======================= Grid point 89 (36/48) ======================= q-point: (-0.50 -0.50 0.29) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( -1.616 -2.648 0.417) 3.130 0.733 ( 0.947 -2.566 0.417) 2.767 0.733 ( -0.947 2.566 0.417) 2.767 0.733 ( 1.616 2.648 0.417) 3.130 1.058 ( -2.495 -2.816 2.043) 4.281 1.058 ( 1.349 -2.614 2.043) 3.581 1.058 ( -1.349 2.614 2.043) 3.581 1.058 ( 2.495 2.816 2.043) 4.281 1.163 ( -1.053 -5.689 1.647) 6.016 1.163 ( 0.918 -5.684 1.647) 5.988 1.163 ( -0.918 5.684 1.647) 5.988 1.163 ( 1.053 5.689 1.647) 6.016 1.336 ( -1.980 -3.430 -1.805) 4.352 1.336 ( 1.549 -3.374 -1.805) 4.128 1.336 ( -1.549 3.374 -1.805) 4.128 1.336 ( 1.980 3.430 -1.805) 4.352 1.507 ( -2.112 -1.035 -1.753) 2.933 1.507 ( -0.994 -0.450 -1.753) 2.065 1.507 ( 0.994 0.450 -1.753) 2.065 1.507 ( 2.112 1.035 -1.753) 2.933 1.719 ( -0.708 -4.513 -2.923) 5.423 1.719 ( 0.531 -4.507 -2.923) 5.398 1.719 ( -0.531 4.507 -2.923) 5.398 1.719 ( 0.708 4.513 -2.923) 5.423 1.920 ( -3.129 -3.066 -1.641) 4.678 1.920 ( 3.024 -3.039 -1.641) 4.591 1.920 ( -3.024 3.039 -1.641) 4.591 1.920 ( 3.129 3.066 -1.641) 4.678 2.158 ( -1.272 -4.019 1.204) 4.384 2.158 ( 1.101 -4.006 1.204) 4.326 2.158 ( -1.101 4.006 1.204) 4.326 2.158 ( 1.272 4.019 1.204) 4.384 2.486 ( -6.123 -5.524 3.441) 8.936 2.486 ( 3.629 -4.943 3.441) 7.032 2.486 ( -3.629 4.943 3.441) 7.032 2.486 ( 6.123 5.524 3.441) 8.936 2.887 ( -1.509 -1.773 0.237) 2.340 2.887 ( 1.487 -1.768 0.237) 2.322 2.887 ( -1.487 1.768 0.237) 2.322 2.887 ( 1.509 1.773 0.237) 2.340 3.063 ( -2.488 -1.680 -3.793) 4.837 3.063 ( 1.267 -1.294 -3.793) 4.203 3.063 ( -1.267 1.294 -3.793) 4.203 3.063 ( 2.488 1.680 -3.793) 4.837 3.604 ( -0.787 -14.422 0.436) 14.450 3.604 ( 0.740 -14.421 0.436) 14.447 3.604 ( -0.740 14.421 0.436) 14.447 3.604 ( 0.787 14.422 0.436) 14.450 4.120 ( -3.976 -2.025 -0.829) 4.538 4.120 ( -0.354 -0.424 -0.829) 0.996 4.120 ( 0.354 0.424 -0.829) 0.996 4.120 ( 3.976 2.025 -0.829) 4.538 4.643 ( -3.220 -2.773 1.705) 4.579 4.643 ( -1.560 -2.388 1.705) 3.323 4.643 ( 1.560 2.388 1.705) 3.323 4.643 ( 3.220 2.773 1.705) 4.579 5.081 ( -1.388 -2.801 -0.879) 3.248 5.081 ( 1.129 -2.772 -0.879) 3.120 5.081 ( -1.129 2.772 -0.879) 3.120 5.081 ( 1.388 2.801 -0.879) 3.248 5.762 ( -4.555 -0.906 0.580) 4.680 5.762 ( -4.531 0.875 0.580) 4.651 5.762 ( 4.531 -0.875 0.580) 4.651 5.762 ( 4.555 0.906 0.580) 4.680 6.278 ( -3.616 -8.571 -0.976) 9.353 6.278 ( 3.107 -8.520 -0.976) 9.122 6.278 ( -3.107 8.520 -0.976) 9.122 6.278 ( 3.616 8.571 -0.976) 9.353 6.453 ( -3.586 -4.026 3.519) 6.439 6.453 ( 3.451 -3.997 3.519) 6.346 6.453 ( -3.451 3.997 3.519) 6.346 6.453 ( 3.586 4.026 3.519) 6.439 7.239 ( -6.543 -5.144 1.209) 8.411 7.239 ( 4.159 -4.481 1.209) 6.232 7.239 ( -4.159 4.481 1.209) 6.232 7.239 ( 6.543 5.144 1.209) 8.411 7.668 ( -0.459 -2.858 -3.729) 4.721 7.668 ( 0.458 -2.858 -3.729) 4.721 7.668 ( -0.458 2.858 -3.729) 4.721 7.668 ( 0.459 2.858 -3.729) 4.721 7.940 ( -0.642 -1.467 -0.920) 1.847 7.940 ( 0.453 -1.449 -0.920) 1.775 7.940 ( -0.453 1.449 -0.920) 1.775 7.940 ( 0.642 1.467 -0.920) 1.847 ======================= Grid point 105 (37/48) ======================= q-point: ( 0.00 0.00 0.43) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 0.000 0.000 3.755) 3.755 0.598 ( 0.000 0.000 -0.440) 0.440 0.646 ( 0.000 0.000 -0.030) 0.030 0.712 ( 0.000 0.000 -1.063) 1.063 0.720 ( 0.000 0.000 9.265) 9.265 0.829 ( 0.000 0.000 -1.997) 1.997 0.833 ( 0.000 0.000 2.721) 2.721 0.975 ( 0.000 0.000 -6.880) 6.880 0.982 ( 0.000 0.000 3.687) 3.687 1.070 ( 0.000 0.000 -2.993) 2.993 1.171 ( 0.000 0.000 0.473) 0.473 1.179 ( 0.000 0.000 -0.615) 0.615 1.202 ( 0.000 0.000 -2.687) 2.687 1.221 ( 0.000 0.000 -3.076) 3.076 1.293 ( 0.000 0.000 -0.980) 0.980 1.297 ( 0.000 0.000 -1.249) 1.249 1.482 ( 0.000 0.000 1.850) 1.850 1.516 ( 0.000 0.000 -1.261) 1.261 1.534 ( 0.000 0.000 1.923) 1.923 1.554 ( 0.000 0.000 -0.156) 0.156 1.662 ( 0.000 0.000 2.000) 2.000 1.757 ( 0.000 0.000 4.164) 4.164 1.775 ( 0.000 0.000 -7.335) 7.335 1.846 ( 0.000 0.000 -4.308) 4.308 1.958 ( 0.000 0.000 14.457) 14.457 1.993 ( 0.000 0.000 0.495) 0.495 2.036 ( 0.000 0.000 5.035) 5.035 2.068 ( 0.000 0.000 3.614) 3.614 2.145 ( 0.000 0.000 -3.590) 3.590 2.249 ( 0.000 0.000 5.268) 5.268 2.303 ( 0.000 0.000 4.702) 4.702 2.323 ( 0.000 0.000 4.735) 4.735 2.335 ( 0.000 0.000 -11.907) 11.907 2.354 ( 0.000 0.000 -4.424) 4.424 2.415 ( 0.000 0.000 -6.321) 6.321 2.421 ( 0.000 0.000 -5.247) 5.247 2.797 ( 0.000 0.000 0.529) 0.529 2.802 ( 0.000 0.000 0.014) 0.014 2.828 ( 0.000 0.000 0.669) 0.669 2.840 ( 0.000 0.000 -0.248) 0.248 2.918 ( 0.000 0.000 2.287) 2.287 2.940 ( 0.000 0.000 0.948) 0.948 3.030 ( 0.000 0.000 0.046) 0.046 3.071 ( 0.000 0.000 -4.023) 4.023 3.215 ( 0.000 0.000 2.152) 2.152 3.226 ( 0.000 0.000 1.000) 1.000 4.216 ( 0.000 0.000 -0.851) 0.851 4.217 ( 0.000 0.000 0.369) 0.369 4.219 ( 0.000 0.000 -1.172) 1.172 4.222 ( 0.000 0.000 0.612) 0.612 4.332 ( 0.000 0.000 0.423) 0.423 4.350 ( 0.000 0.000 -1.270) 1.270 4.445 ( 0.000 0.000 1.740) 1.740 4.456 ( 0.000 0.000 1.511) 1.511 4.744 ( 0.000 0.000 0.121) 0.121 4.796 ( 0.000 0.000 -5.117) 5.117 5.122 ( 0.000 0.000 2.716) 2.716 5.181 ( 0.000 0.000 -3.121) 3.121 5.385 ( 0.000 0.000 1.063) 1.063 5.390 ( 0.000 0.000 0.839) 0.839 5.582 ( 0.000 0.000 2.485) 2.485 5.637 ( 0.000 0.000 -2.857) 2.857 5.787 ( 0.000 0.000 2.131) 2.131 5.836 ( 0.000 0.000 -2.500) 2.500 5.846 ( 0.000 0.000 1.016) 1.016 5.865 ( 0.000 0.000 -0.830) 0.830 6.065 ( 0.000 0.000 2.659) 2.659 6.112 ( 0.000 0.000 -1.888) 1.888 6.451 ( 0.000 0.000 3.198) 3.198 6.482 ( 0.000 0.000 3.213) 3.213 6.534 ( 0.000 0.000 -2.782) 2.782 6.563 ( 0.000 0.000 -2.421) 2.421 6.981 ( 0.000 0.000 1.026) 1.026 7.011 ( 0.000 0.000 -1.573) 1.573 7.441 ( 0.000 0.000 6.425) 6.425 7.494 ( 0.000 0.000 1.690) 1.690 7.593 ( 0.000 0.000 -2.000) 2.000 7.615 ( 0.000 0.000 -4.264) 4.264 7.707 ( 0.000 0.000 -0.070) 0.070 7.733 ( 0.000 0.000 -3.472) 3.472 7.954 ( 0.000 0.000 0.258) 0.258 7.958 ( 0.000 0.000 -0.109) 0.109 8.007 ( 0.000 0.000 1.857) 1.857 8.058 ( 0.000 0.000 -2.933) 2.933 ======================= Grid point 106 (38/48) ======================= q-point: ( 0.25 0.00 0.43) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( -0.131 0.000 0.031) 0.135 0.585 ( -1.253 0.000 -1.813) 2.204 0.665 ( 2.652 0.000 3.991) 4.792 0.768 ( 2.433 0.000 -5.440) 5.959 0.774 ( 4.332 0.000 5.973) 7.379 0.817 ( 0.320 0.000 7.418) 7.425 0.844 ( 0.886 0.000 -1.144) 1.447 0.963 ( -1.676 0.000 -5.642) 5.886 1.018 ( 3.655 0.000 3.493) 5.055 1.108 ( 3.151 0.000 -3.815) 4.948 1.152 ( -1.239 0.000 -0.352) 1.288 1.155 ( -1.593 0.000 2.260) 2.765 1.182 ( -1.779 0.000 -3.111) 3.584 1.222 ( -0.346 0.000 -3.440) 3.457 1.323 ( 3.231 0.000 -0.386) 3.254 1.345 ( 3.453 0.000 -2.465) 4.243 1.502 ( 1.584 0.000 1.328) 2.067 1.502 ( -2.255 0.000 1.777) 2.871 1.524 ( 0.592 0.000 -0.789) 0.987 1.528 ( -2.660 0.000 -0.537) 2.713 1.673 ( 1.046 0.000 2.224) 2.457 1.757 ( -2.178 0.000 -4.802) 5.273 1.781 ( 2.266 0.000 3.414) 4.098 1.847 ( -0.156 0.000 -2.799) 2.804 1.949 ( 0.024 0.000 7.470) 7.470 1.996 ( -0.774 0.000 -1.523) 1.709 2.061 ( 2.673 0.000 10.842) 11.167 2.073 ( 0.528 0.000 2.602) 2.655 2.124 ( -1.828 0.000 -2.143) 2.817 2.238 ( -5.670 0.000 6.998) 9.007 2.248 ( 0.040 0.000 4.060) 4.060 2.300 ( -1.973 0.000 1.106) 2.262 2.353 ( 1.545 0.000 -10.195) 10.312 2.370 ( 1.276 0.000 -1.698) 2.124 2.404 ( -1.032 0.000 -7.279) 7.352 2.412 ( -0.797 0.000 -4.111) 4.188 2.784 ( -0.678 0.000 0.809) 1.056 2.797 ( -0.779 0.000 -0.533) 0.944 2.833 ( 0.479 0.000 0.557) 0.735 2.844 ( 0.199 0.000 -0.294) 0.355 2.949 ( 2.795 0.000 0.879) 2.930 2.964 ( 1.952 0.000 0.294) 1.974 3.033 ( 0.229 0.000 0.112) 0.254 3.067 ( -0.600 0.000 -3.401) 3.453 3.214 ( -0.003 0.000 1.953) 1.953 3.222 ( -0.324 0.000 1.111) 1.157 4.133 ( -5.428 0.000 0.673) 5.470 4.146 ( -5.520 0.000 -0.287) 5.527 4.231 ( 1.622 0.000 -0.390) 1.669 4.242 ( 2.095 0.000 -1.441) 2.543 4.314 ( -1.758 0.000 0.386) 1.800 4.333 ( -1.728 0.000 -1.396) 2.221 4.536 ( 6.717 0.000 1.477) 6.878 4.545 ( 6.544 0.000 1.285) 6.669 4.734 ( -0.884 0.000 -0.524) 1.028 4.765 ( -2.753 0.000 -3.492) 4.446 5.093 ( -2.592 0.000 2.487) 3.592 5.142 ( -3.920 0.000 -2.287) 4.538 5.367 ( -0.356 0.000 2.361) 2.388 5.387 ( -0.741 0.000 0.409) 0.846 5.587 ( 0.585 0.000 1.883) 1.972 5.626 ( -1.045 0.000 -1.804) 2.085 5.849 ( 0.269 0.000 0.593) 0.651 5.862 ( -0.304 0.000 -0.664) 0.731 5.870 ( 8.126 0.000 2.526) 8.509 5.928 ( 8.763 0.000 -2.953) 9.248 6.075 ( 0.898 0.000 1.884) 2.087 6.108 ( -0.487 0.000 -1.291) 1.379 6.313 ( -10.822 0.000 3.077) 11.251 6.384 ( -10.868 0.000 -3.578) 11.442 6.539 ( 3.091 0.000 3.290) 4.515 6.603 ( 1.128 0.000 -2.680) 2.907 7.047 ( 5.173 0.000 1.472) 5.379 7.075 ( 4.656 0.000 -0.964) 4.755 7.441 ( 0.276 0.000 5.070) 5.077 7.494 ( -0.442 0.000 1.007) 1.100 7.583 ( -0.239 0.000 -0.795) 0.830 7.638 ( 1.925 0.000 -4.715) 5.093 7.664 ( -3.466 0.000 1.345) 3.718 7.724 ( -1.424 0.000 -4.355) 4.582 7.954 ( 0.053 0.000 0.204) 0.211 7.957 ( -0.058 0.000 -0.056) 0.081 8.012 ( 0.524 0.000 1.063) 1.186 8.048 ( -0.953 0.000 -2.297) 2.487 ======================= Grid point 107 (39/48) ======================= q-point: (-0.50 0.00 0.43) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -0.539 0.000 -2.277) 2.340 0.567 ( 0.539 0.000 -2.277) 2.340 0.729 ( -3.623 0.000 3.074) 4.752 0.729 ( 3.623 0.000 3.074) 4.752 0.837 ( -1.860 0.000 1.408) 2.333 0.837 ( 1.860 0.000 1.408) 2.333 0.898 ( -4.962 0.000 -0.871) 5.038 0.898 ( 4.962 0.000 -0.871) 5.038 1.095 ( -3.534 0.000 1.244) 3.746 1.095 ( 3.534 0.000 1.244) 3.746 1.151 ( -1.118 0.000 -2.768) 2.985 1.151 ( 1.118 0.000 -2.768) 2.985 1.189 ( -3.146 0.000 -1.375) 3.433 1.189 ( 3.146 0.000 -1.375) 3.433 1.379 ( -1.183 0.000 -1.130) 1.636 1.379 ( 1.183 0.000 -1.130) 1.636 1.483 ( -0.973 0.000 0.415) 1.058 1.483 ( 0.973 0.000 0.415) 1.058 1.526 ( -0.650 0.000 0.259) 0.700 1.526 ( 0.650 0.000 0.259) 0.700 1.704 ( -2.564 0.000 -1.286) 2.869 1.704 ( 2.564 0.000 -1.286) 2.869 1.827 ( -2.045 0.000 0.802) 2.197 1.827 ( 2.045 0.000 0.802) 2.197 1.967 ( -1.734 0.000 1.745) 2.460 1.967 ( 1.734 0.000 1.745) 2.460 2.091 ( -1.401 0.000 0.274) 1.427 2.091 ( 1.401 0.000 0.274) 1.427 2.132 ( -4.816 0.000 10.381) 11.444 2.132 ( 4.816 0.000 10.381) 11.444 2.262 ( -1.624 0.000 1.455) 2.180 2.262 ( 1.624 0.000 1.455) 2.180 2.382 ( -1.356 0.000 -8.313) 8.423 2.382 ( 1.356 0.000 -8.313) 8.423 2.394 ( -1.095 0.000 -2.216) 2.471 2.394 ( 1.095 0.000 -2.216) 2.471 2.782 ( -0.520 0.000 -0.014) 0.520 2.782 ( 0.520 0.000 -0.014) 0.520 2.842 ( -0.351 0.000 0.057) 0.355 2.842 ( 0.351 0.000 0.057) 0.355 2.988 ( -0.293 0.000 -0.355) 0.461 2.988 ( 0.293 0.000 -0.355) 0.461 3.045 ( -1.336 0.000 -1.344) 1.895 3.045 ( 1.336 0.000 -1.344) 1.895 3.216 ( -0.253 0.000 1.485) 1.507 3.216 ( 0.253 0.000 1.485) 1.507 4.080 ( -0.511 0.000 -0.105) 0.521 4.080 ( 0.511 0.000 -0.105) 0.521 4.271 ( -2.408 0.000 0.137) 2.412 4.271 ( 2.408 0.000 0.137) 2.412 4.290 ( -2.622 0.000 -1.544) 3.043 4.290 ( 2.622 0.000 -1.544) 3.043 4.624 ( -0.356 0.000 0.840) 0.913 4.624 ( 0.356 0.000 0.840) 0.913 4.721 ( -0.663 0.000 -1.229) 1.397 4.721 ( 0.663 0.000 -1.229) 1.397 5.073 ( -1.752 0.000 0.519) 1.827 5.073 ( 1.752 0.000 0.519) 1.827 5.373 ( -0.663 0.000 1.682) 1.808 5.373 ( 0.663 0.000 1.682) 1.808 5.604 ( -1.114 0.000 0.247) 1.141 5.604 ( 1.114 0.000 0.247) 1.141 5.855 ( -0.396 0.000 -0.151) 0.424 5.855 ( 0.396 0.000 -0.151) 0.424 6.051 ( -7.090 0.000 1.659) 7.282 6.051 ( 7.090 0.000 1.659) 7.282 6.094 ( -0.950 0.000 0.214) 0.974 6.094 ( 0.950 0.000 0.214) 0.974 6.172 ( -7.374 0.000 -2.358) 7.742 6.172 ( 7.374 0.000 -2.358) 7.742 6.594 ( -2.077 0.000 0.092) 2.079 6.594 ( 2.077 0.000 0.092) 2.079 7.117 ( -1.075 0.000 0.946) 1.431 7.117 ( 1.075 0.000 0.946) 1.431 7.465 ( -2.137 0.000 1.266) 2.484 7.465 ( 2.137 0.000 1.266) 2.484 7.603 ( -2.405 0.000 1.961) 3.103 7.603 ( 2.405 0.000 1.961) 3.103 7.682 ( -2.573 0.000 -5.103) 5.715 7.682 ( 2.573 0.000 -5.103) 5.715 7.956 ( -0.079 0.000 0.074) 0.108 7.956 ( 0.079 0.000 0.074) 0.108 8.027 ( -1.041 0.000 -0.703) 1.256 8.027 ( 1.041 0.000 -0.703) 1.256 ======================= Grid point 110 (40/48) ======================= q-point: ( 0.00 0.17 0.43) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 0.000 4.302 5.363) 6.875 0.677 ( 0.000 4.293 1.618) 4.588 0.696 ( 0.000 3.428 -0.203) 3.434 0.729 ( 0.000 5.917 -2.553) 6.445 0.851 ( 0.000 10.580 5.145) 11.764 0.892 ( 0.000 8.552 -0.605) 8.573 0.970 ( 0.000 7.060 3.036) 7.685 0.976 ( 0.000 3.310 1.628) 3.689 1.080 ( 0.000 4.565 -3.863) 5.980 1.088 ( 0.000 1.838 -1.239) 2.217 1.125 ( 0.000 -1.674 -0.968) 1.933 1.183 ( 0.000 -1.635 -3.485) 3.850 1.235 ( 0.000 1.778 -0.491) 1.845 1.236 ( 0.000 1.431 -0.495) 1.514 1.285 ( 0.000 0.584 -1.448) 1.561 1.288 ( 0.000 -0.904 -1.615) 1.851 1.442 ( 0.000 -1.728 4.259) 4.596 1.489 ( 0.000 -3.200 -0.129) 3.203 1.532 ( 0.000 -0.950 -1.142) 1.486 1.545 ( 0.000 0.188 -2.282) 2.290 1.658 ( 0.000 -0.712 1.903) 2.032 1.744 ( 0.000 -3.433 -6.057) 6.963 1.763 ( 0.000 0.774 3.766) 3.845 1.853 ( 0.000 0.301 -4.571) 4.580 1.932 ( 0.000 -5.267 8.522) 10.018 1.956 ( 0.000 -0.945 8.981) 9.031 1.960 ( 0.000 -3.048 -0.484) 3.086 2.062 ( 0.000 -2.099 1.617) 2.650 2.084 ( 0.000 -4.435 -2.895) 5.296 2.228 ( 0.000 -7.119 -8.920) 11.413 2.239 ( 0.000 0.317 5.948) 5.957 2.326 ( 0.000 1.062 3.701) 3.850 2.347 ( 0.000 -1.467 -3.443) 3.742 2.409 ( 0.000 0.667 -4.764) 4.811 2.411 ( 0.000 6.603 3.287) 7.376 2.509 ( 0.000 4.681 -5.802) 7.455 2.811 ( 0.000 -0.627 1.008) 1.187 2.823 ( 0.000 0.455 -0.166) 0.485 2.836 ( 0.000 1.723 0.217) 1.736 2.862 ( 0.000 3.935 -2.283) 4.549 2.983 ( 0.000 2.123 1.475) 2.586 2.995 ( 0.000 6.285 1.793) 6.536 3.027 ( 0.000 1.110 1.774) 2.093 3.116 ( 0.000 5.466 -4.719) 7.221 3.177 ( 0.000 -3.330 1.862) 3.815 3.191 ( 0.000 -3.017 0.346) 3.036 4.093 ( 0.000 -6.752 0.046) 6.752 4.103 ( 0.000 -5.900 -1.247) 6.030 4.188 ( 0.000 -8.236 0.177) 8.238 4.190 ( 0.000 -8.932 0.192) 8.934 4.300 ( 0.000 -0.009 1.246) 1.246 4.320 ( 0.000 0.892 -0.615) 1.084 4.496 ( 0.000 2.850 1.260) 3.116 4.518 ( 0.000 2.661 -0.531) 2.714 4.741 ( 0.000 0.169 0.934) 0.949 4.778 ( 0.000 -1.074 -2.793) 2.992 5.113 ( 0.000 -0.717 2.247) 2.359 5.159 ( 0.000 -2.086 -1.946) 2.853 5.251 ( 0.000 -8.958 0.744) 8.989 5.253 ( 0.000 -8.485 0.277) 8.490 5.704 ( 0.000 -1.289 0.703) 1.468 5.711 ( 0.000 6.422 -0.092) 6.423 5.782 ( 0.000 2.099 0.158) 2.105 5.802 ( 0.000 8.200 -1.651) 8.364 5.947 ( 0.000 3.686 0.780) 3.768 5.966 ( 0.000 3.697 -1.214) 3.891 6.110 ( 0.000 4.953 1.294) 5.119 6.135 ( 0.000 4.114 -1.161) 4.275 6.482 ( 0.000 -0.788 3.911) 3.990 6.485 ( 0.000 1.992 3.092) 3.678 6.549 ( 0.000 -0.658 -1.947) 2.055 6.551 ( 0.000 1.417 -2.750) 3.093 7.022 ( 0.000 4.103 -0.597) 4.147 7.023 ( 0.000 1.404 -0.466) 1.479 7.418 ( 0.000 -2.286 6.561) 6.948 7.487 ( 0.000 -0.877 0.636) 1.083 7.590 ( 0.000 -0.182 -1.802) 1.811 7.613 ( 0.000 -0.229 -3.842) 3.849 7.679 ( 0.000 -2.187 0.034) 2.188 7.701 ( 0.000 -2.677 -3.034) 4.046 7.942 ( 0.000 -1.088 0.201) 1.107 7.948 ( 0.000 -0.902 -0.374) 0.977 7.992 ( 0.000 -1.397 1.426) 1.997 8.032 ( 0.000 -2.309 -2.389) 3.323 ======================= Grid point 111 (41/48) ======================= q-point: ( 0.25 0.17 0.43) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 2.808 5.193 3.619) 6.924 0.703 ( 2.942 1.935 1.438) 3.804 0.712 ( 1.839 3.730 0.145) 4.161 0.726 ( -0.084 7.543 -1.444) 7.681 0.871 ( -1.673 6.920 -0.329) 7.127 0.882 ( -0.111 7.967 1.388) 8.088 0.963 ( 0.085 6.422 3.009) 7.093 0.991 ( 1.153 2.954 2.439) 4.000 1.055 ( -2.104 0.538 0.589) 2.251 1.077 ( -1.119 -0.084 0.432) 1.203 1.131 ( 0.930 1.181 -4.933) 5.157 1.164 ( -1.516 -0.074 -4.448) 4.700 1.233 ( 0.880 2.374 1.111) 2.765 1.251 ( 0.764 2.617 -1.375) 3.054 1.316 ( 2.835 0.171 -0.530) 2.889 1.326 ( 2.933 -1.400 -1.563) 3.606 1.475 ( 2.246 -0.719 3.364) 4.109 1.497 ( -0.161 -2.949 0.245) 2.963 1.506 ( -1.410 -0.722 -0.915) 1.829 1.545 ( 0.189 0.901 -1.888) 2.100 1.649 ( -0.503 -1.962 1.456) 2.494 1.715 ( -2.828 -4.194 -4.610) 6.843 1.785 ( 1.711 0.675 3.019) 3.535 1.839 ( -1.214 -0.678 0.414) 1.451 1.937 ( 0.684 -3.139 2.697) 4.195 1.944 ( -0.124 -3.230 1.072) 3.405 1.982 ( 0.750 -4.827 1.571) 5.131 2.026 ( -2.806 -3.637 -1.162) 4.738 2.100 ( 1.687 -1.335 3.228) 3.879 2.216 ( -1.378 -1.122 2.756) 3.279 2.247 ( 0.485 -3.363 -3.085) 4.589 2.323 ( -2.668 0.766 -1.778) 3.296 2.337 ( 1.173 0.806 2.683) 3.037 2.384 ( -0.872 3.424 2.954) 4.606 2.444 ( 2.064 3.608 -3.984) 5.758 2.498 ( -0.976 5.022 -5.569) 7.563 2.816 ( 0.507 0.573 1.015) 1.271 2.831 ( -0.220 2.125 0.866) 2.305 2.833 ( 0.776 0.509 -0.790) 1.219 2.863 ( -0.215 2.964 -2.341) 3.783 2.994 ( 1.134 1.766 1.148) 2.392 3.009 ( 1.423 4.996 0.630) 5.233 3.030 ( 0.078 0.769 1.219) 1.443 3.092 ( -2.052 2.409 -3.069) 4.408 3.188 ( 0.659 -1.451 0.742) 1.758 3.194 ( 0.315 -1.608 0.380) 1.682 4.029 ( -4.556 -7.124 -0.121) 8.457 4.032 ( -4.546 -7.112 -0.623) 8.464 4.212 ( 1.705 -5.411 0.013) 5.673 4.219 ( 1.422 -4.336 -0.749) 4.624 4.330 ( 1.730 -0.190 0.625) 1.849 4.342 ( 1.175 0.746 -0.450) 1.463 4.527 ( 3.031 -0.360 1.051) 3.228 4.540 ( 2.234 0.291 0.070) 2.254 4.729 ( -1.053 -0.093 0.465) 1.155 4.753 ( -2.178 -0.699 -1.978) 3.024 5.084 ( -2.471 -0.718 2.067) 3.300 5.119 ( -3.633 -1.999 -1.139) 4.300 5.247 ( 0.498 -7.637 1.090) 7.731 5.263 ( 0.235 -8.093 -0.302) 8.102 5.703 ( 0.328 5.580 1.018) 5.682 5.723 ( 0.764 2.507 -0.814) 2.744 5.812 ( 0.834 3.017 -0.043) 3.131 5.816 ( 2.723 1.030 -0.263) 2.923 5.940 ( -0.762 1.491 1.452) 2.216 5.967 ( -0.058 1.876 -1.184) 2.219 6.144 ( 2.576 5.353 1.059) 6.034 6.169 ( 4.560 7.570 -1.538) 8.970 6.386 ( -7.175 5.463 3.290) 9.600 6.448 ( -6.863 3.914 -2.657) 8.335 6.519 ( 1.673 -1.248 3.011) 3.664 6.577 ( -0.017 -2.291 -2.336) 3.272 7.069 ( 3.836 2.337 0.492) 4.518 7.080 ( 4.247 0.673 -0.318) 4.312 7.417 ( 0.234 -2.346 5.221) 5.729 7.479 ( -1.089 -1.525 0.093) 1.876 7.584 ( -0.136 0.092 -0.705) 0.723 7.632 ( 1.595 -0.551 -4.432) 4.742 7.644 ( -2.687 -1.616 1.405) 3.436 7.698 ( -0.860 -2.105 -3.981) 4.585 7.944 ( 0.121 -1.032 0.191) 1.056 7.948 ( -0.044 -0.848 -0.185) 0.869 7.995 ( 0.373 -1.533 0.743) 1.744 8.024 ( -0.796 -2.154 -1.928) 2.999 ======================= Grid point 112 (42/48) ======================= q-point: (-0.50 0.17 0.43) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( -1.394 10.051 -1.370) 10.239 0.707 ( 1.394 10.051 -1.370) 10.239 0.762 ( -1.307 -0.656 3.331) 3.637 0.762 ( 1.307 -0.656 3.331) 3.637 0.838 ( -2.001 4.481 -0.432) 4.926 0.838 ( 2.001 4.481 -0.432) 4.926 0.984 ( -1.484 5.250 1.738) 5.726 0.984 ( 1.484 5.250 1.738) 5.726 1.053 ( -1.326 -1.035 1.514) 2.263 1.053 ( 1.326 -1.035 1.514) 2.263 1.144 ( -0.610 1.212 -4.260) 4.471 1.144 ( 0.610 1.212 -4.260) 4.471 1.255 ( -0.720 3.157 -0.037) 3.238 1.255 ( 0.720 3.157 -0.037) 3.238 1.359 ( -0.565 -1.097 -0.570) 1.359 1.359 ( 0.565 -1.097 -0.570) 1.359 1.473 ( -0.387 -0.845 -0.184) 0.947 1.473 ( 0.387 -0.845 -0.184) 0.947 1.541 ( -1.539 0.355 0.669) 1.716 1.541 ( 1.539 0.355 0.669) 1.716 1.659 ( -2.099 -4.050 -1.491) 4.799 1.659 ( 2.099 -4.050 -1.491) 4.799 1.814 ( -1.395 -0.473 2.871) 3.227 1.814 ( 1.395 -0.473 2.871) 3.227 1.955 ( -0.396 -1.755 -2.086) 2.754 1.955 ( 0.396 -1.755 -2.086) 2.754 1.979 ( -1.197 -6.898 -0.795) 7.046 1.979 ( 1.197 -6.898 -0.795) 7.046 2.162 ( -4.076 0.791 6.643) 7.834 2.162 ( 4.076 0.791 6.643) 7.834 2.268 ( -2.197 -0.380 -2.356) 3.244 2.268 ( 2.197 -0.380 -2.356) 3.244 2.366 ( -1.338 1.645 2.973) 3.652 2.366 ( 1.338 1.645 2.973) 3.652 2.477 ( -1.270 4.905 -4.759) 6.951 2.477 ( 1.270 4.905 -4.759) 6.951 2.825 ( -0.342 2.257 0.812) 2.423 2.825 ( 0.342 2.257 0.812) 2.423 2.851 ( -0.904 1.321 -1.356) 2.098 2.851 ( 0.904 1.321 -1.356) 2.098 3.018 ( -1.054 1.851 0.897) 2.311 3.018 ( 1.054 1.851 0.897) 2.311 3.049 ( -2.303 1.194 -1.735) 3.121 3.049 ( 2.303 1.194 -1.735) 3.121 3.196 ( -0.212 -0.580 0.511) 0.801 3.196 ( 0.212 -0.580 0.511) 0.801 3.981 ( -0.193 -6.846 -0.499) 6.867 3.981 ( 0.193 -6.846 -0.499) 6.867 4.233 ( -0.216 -3.984 -0.436) 4.014 4.233 ( 0.216 -3.984 -0.436) 4.014 4.348 ( -0.344 1.958 -0.221) 2.000 4.348 ( 0.344 1.958 -0.221) 2.000 4.572 ( -0.280 -3.313 0.665) 3.390 4.572 ( 0.280 -3.313 0.665) 3.390 4.719 ( -0.706 -0.196 -0.579) 0.934 4.719 ( 0.706 -0.196 -0.579) 0.934 5.063 ( -1.160 -0.788 0.783) 1.606 5.063 ( 1.160 -0.788 0.783) 1.606 5.260 ( -0.533 -7.323 0.372) 7.352 5.260 ( 0.533 -7.323 0.372) 7.352 5.720 ( -1.038 6.318 0.015) 6.402 5.720 ( 1.038 6.318 0.015) 6.402 5.835 ( -1.059 -1.627 0.336) 1.970 5.835 ( 1.059 -1.627 0.336) 1.970 5.948 ( -1.600 -0.773 0.105) 1.780 5.948 ( 1.600 -0.773 0.105) 1.780 6.222 ( -4.294 6.430 1.540) 7.884 6.222 ( 4.294 6.430 1.540) 7.884 6.315 ( -5.270 10.101 -1.684) 11.517 6.315 ( 5.270 10.101 -1.684) 11.517 6.556 ( -1.879 -3.438 0.147) 3.921 6.556 ( 1.879 -3.438 0.147) 3.921 7.121 ( -0.674 0.636 0.886) 1.282 7.121 ( 0.674 0.636 0.886) 1.282 7.441 ( -2.316 -2.320 1.278) 3.518 7.441 ( 2.316 -2.320 1.278) 3.518 7.598 ( -1.690 -0.354 1.471) 2.268 7.598 ( 1.690 -0.354 1.471) 2.268 7.669 ( -2.006 -1.151 -4.704) 5.242 7.669 ( 2.006 -1.151 -4.704) 5.242 7.946 ( -0.123 -0.895 0.100) 0.909 7.946 ( 0.123 -0.895 0.100) 0.909 8.007 ( -0.850 -1.834 -0.716) 2.144 8.007 ( 0.850 -1.834 -0.716) 2.144 ======================= Grid point 115 (43/48) ======================= q-point: ( 0.00 0.33 0.43) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 0.000 3.747 3.470) 5.107 0.765 ( 0.000 3.084 -1.114) 3.279 0.807 ( 0.000 6.605 1.851) 6.860 0.840 ( 0.000 4.139 -2.062) 4.624 1.031 ( 0.000 4.561 5.303) 6.995 1.061 ( 0.000 3.602 3.181) 4.805 1.068 ( 0.000 -1.270 4.357) 4.538 1.096 ( 0.000 -1.716 0.117) 1.720 1.097 ( 0.000 3.083 0.484) 3.121 1.120 ( 0.000 8.176 -0.130) 8.177 1.154 ( 0.000 -1.626 -2.060) 2.625 1.189 ( 0.000 6.615 -5.764) 8.774 1.215 ( 0.000 0.094 1.815) 1.817 1.227 ( 0.000 0.639 -1.051) 1.230 1.329 ( 0.000 3.513 1.615) 3.866 1.369 ( 0.000 5.175 -1.946) 5.529 1.410 ( 0.000 -3.574 -0.514) 3.611 1.449 ( 0.000 0.853 -0.398) 0.941 1.507 ( 0.000 -0.330 -1.019) 1.071 1.576 ( 0.000 3.260 -3.752) 4.971 1.623 ( 0.000 -7.443 -2.110) 7.737 1.630 ( 0.000 -1.562 -0.941) 1.823 1.764 ( 0.000 -2.190 2.106) 3.038 1.820 ( 0.000 -3.870 -3.349) 5.118 1.847 ( 0.000 -2.810 2.798) 3.965 1.887 ( 0.000 -3.561 -1.748) 3.968 1.949 ( 0.000 0.472 5.036) 5.059 1.992 ( 0.000 -4.480 -1.124) 4.619 2.035 ( 0.000 0.262 0.457) 0.527 2.118 ( 0.000 -2.418 -5.484) 5.994 2.240 ( 0.000 -0.317 4.425) 4.437 2.295 ( 0.000 -3.307 -0.703) 3.381 2.345 ( 0.000 0.901 2.787) 2.929 2.401 ( 0.000 -1.143 -2.809) 3.033 2.552 ( 0.000 6.350 1.619) 6.553 2.606 ( 0.000 4.043 -3.001) 5.035 2.820 ( 0.000 1.546 0.737) 1.712 2.847 ( 0.000 1.213 -1.566) 1.981 2.868 ( 0.000 1.034 1.038) 1.465 2.907 ( 0.000 0.468 -2.446) 2.491 3.001 ( 0.000 -0.862 -0.449) 0.972 3.001 ( 0.000 -0.029 0.120) 0.124 3.099 ( 0.000 -2.935 1.701) 3.392 3.121 ( 0.000 -3.177 -0.706) 3.254 3.252 ( 0.000 14.688 2.170) 14.848 3.308 ( 0.000 12.370 -2.767) 12.676 3.907 ( 0.000 -12.438 0.980) 12.476 3.926 ( 0.000 -13.028 -0.485) 13.037 4.031 ( 0.000 -3.716 -0.145) 3.719 4.039 ( 0.000 -4.282 -0.631) 4.328 4.264 ( 0.000 -3.079 1.286) 3.337 4.290 ( 0.000 -3.599 -1.121) 3.770 4.536 ( 0.000 1.200 1.073) 1.610 4.548 ( 0.000 0.678 -0.245) 0.721 4.762 ( 0.000 1.542 1.320) 2.030 4.775 ( 0.000 0.710 -0.110) 0.719 5.079 ( 0.000 -4.068 1.552) 4.354 5.097 ( 0.000 -1.523 0.260) 1.545 5.112 ( 0.000 -3.741 0.052) 3.741 5.140 ( 0.000 -2.234 -1.917) 2.944 5.680 ( 0.000 -0.343 1.523) 1.562 5.712 ( 0.000 -1.428 -1.637) 2.173 5.914 ( 0.000 1.078 0.164) 1.091 5.916 ( 0.000 2.197 -0.186) 2.205 6.041 ( 0.000 7.916 1.078) 7.989 6.063 ( 0.000 8.279 -0.960) 8.334 6.234 ( 0.000 5.404 0.216) 5.408 6.251 ( 0.000 4.288 -1.389) 4.508 6.447 ( 0.000 -2.247 1.058) 2.484 6.453 ( 0.000 -3.969 0.423) 3.991 6.568 ( 0.000 0.357 0.794) 0.871 6.578 ( 0.000 1.718 0.322) 1.748 7.081 ( 0.000 4.335 2.806) 5.163 7.142 ( 0.000 6.516 -2.792) 7.089 7.351 ( 0.000 -3.699 5.767) 6.851 7.446 ( 0.000 -3.361 -2.431) 4.148 7.591 ( 0.000 0.372 -1.231) 1.285 7.606 ( 0.000 -0.319 -2.370) 2.392 7.636 ( 0.000 -1.772 -0.398) 1.817 7.643 ( 0.000 -2.475 -1.727) 3.018 7.917 ( 0.000 -1.020 0.237) 1.048 7.926 ( 0.000 -1.002 -0.706) 1.226 7.958 ( 0.000 -1.626 0.359) 1.665 7.975 ( 0.000 -2.777 -1.272) 3.055 ======================= Grid point 116 (44/48) ======================= q-point: ( 0.25 0.33 0.43) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 0.367 2.189 2.160) 3.097 0.726 ( -0.546 2.133 0.982) 2.410 0.829 ( -0.657 2.371 -0.035) 2.460 0.831 ( -2.161 0.610 -0.911) 2.423 1.010 ( -2.289 4.599 1.381) 5.319 1.026 ( -2.836 3.009 0.778) 4.207 1.059 ( 2.301 4.353 4.792) 6.871 1.084 ( 0.370 3.115 4.122) 5.180 1.100 ( -0.297 4.757 1.264) 4.931 1.139 ( 0.358 5.866 -0.288) 5.884 1.173 ( 0.987 1.448 -2.736) 3.249 1.195 ( 0.188 5.244 -3.853) 6.510 1.244 ( 2.284 -1.153 0.679) 2.647 1.262 ( 2.746 -0.096 0.290) 2.763 1.332 ( 0.402 1.721 2.041) 2.700 1.364 ( -0.550 2.747 0.461) 2.839 1.421 ( 1.610 -3.099 -1.069) 3.653 1.476 ( 0.865 -1.116 -3.440) 3.718 1.494 ( -0.274 1.184 1.011) 1.581 1.570 ( -0.823 1.874 -1.222) 2.384 1.596 ( -2.223 -5.920 -3.936) 7.448 1.613 ( -1.536 -0.933 -2.012) 2.698 1.760 ( 0.445 -4.374 1.071) 4.525 1.806 ( -0.649 -5.735 -2.352) 6.233 1.852 ( -0.437 -3.105 0.435) 3.165 1.886 ( -3.354 0.595 1.174) 3.603 1.900 ( 0.894 -2.090 0.246) 2.287 1.973 ( -2.062 -2.117 -3.693) 4.730 2.090 ( 4.259 0.507 3.085) 5.283 2.162 ( 3.351 -2.364 -3.530) 5.411 2.225 ( -1.777 -0.602 3.807) 4.245 2.280 ( -1.717 -3.314 -1.479) 4.015 2.382 ( 3.619 2.748 4.375) 6.308 2.441 ( 3.372 0.905 -1.134) 3.671 2.540 ( -0.973 5.290 2.061) 5.760 2.595 ( -1.274 3.697 -2.620) 4.707 2.831 ( 1.088 1.246 0.401) 1.702 2.851 ( 0.393 1.349 -1.209) 1.853 2.867 ( 0.161 0.928 0.688) 1.166 2.903 ( -0.642 0.528 -2.450) 2.587 3.004 ( 0.393 -0.533 0.104) 0.670 3.010 ( 0.885 -0.847 -0.593) 1.361 3.071 ( -2.365 -2.474 1.081) 3.590 3.091 ( -2.466 -1.926 -1.018) 3.290 3.280 ( 2.296 13.144 1.537) 13.431 3.320 ( 0.725 11.995 -2.031) 12.188 3.865 ( -2.969 -9.392 0.126) 9.851 3.872 ( -3.526 -9.457 -0.500) 10.105 4.080 ( 3.969 -5.519 0.730) 6.838 4.100 ( 4.218 -5.822 -1.236) 7.295 4.255 ( -1.018 -5.490 1.265) 5.725 4.277 ( -1.402 -5.602 -0.844) 5.836 4.555 ( 1.944 2.300 1.088) 3.202 4.568 ( 1.824 1.732 -0.251) 2.528 4.738 ( -2.256 0.781 1.059) 2.611 4.749 ( -2.510 0.195 -0.104) 2.519 5.064 ( -1.274 -1.587 1.321) 2.426 5.076 ( -1.827 -1.113 0.200) 2.148 5.121 ( 0.738 -4.223 -0.153) 4.290 5.137 ( -0.114 -3.576 -1.509) 3.883 5.706 ( 2.572 -0.520 1.250) 2.906 5.730 ( 1.834 -1.136 -1.130) 2.436 5.865 ( -4.250 0.502 0.374) 4.296 5.872 ( -3.852 -0.030 -0.148) 3.855 6.043 ( 0.736 8.663 1.491) 8.821 6.079 ( 0.433 8.931 -1.985) 9.159 6.280 ( 4.356 5.749 1.370) 7.342 6.307 ( 4.573 3.249 -1.440) 5.792 6.434 ( -0.845 -1.404 1.722) 2.377 6.457 ( 0.526 -1.560 -0.365) 1.686 6.543 ( -3.504 1.650 0.909) 3.978 6.548 ( -2.251 0.798 0.330) 2.411 7.116 ( 2.969 3.183 1.841) 4.726 7.152 ( 0.896 5.427 -1.657) 5.745 7.346 ( -0.129 -4.215 4.826) 6.408 7.424 ( -2.360 -4.013 -2.025) 5.077 7.590 ( 0.070 0.616 -0.688) 0.926 7.614 ( -1.231 -0.887 0.334) 1.554 7.619 ( 1.093 -0.723 -2.666) 2.970 7.651 ( 0.012 -2.186 -2.890) 3.624 7.920 ( 0.290 -0.922 0.237) 0.995 7.927 ( 0.076 -0.863 -0.491) 0.996 7.957 ( 0.033 -1.826 0.051) 1.827 7.970 ( -0.433 -2.604 -1.127) 2.870 ======================= Grid point 117 (45/48) ======================= q-point: (-0.50 0.33 0.43) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( -2.146 -0.298 1.951) 2.916 0.742 ( 2.146 -0.298 1.951) 2.916 0.783 ( -2.123 -1.795 -0.762) 2.883 0.783 ( 2.123 -1.795 -0.762) 2.883 0.997 ( -0.840 8.264 1.020) 8.369 0.997 ( 0.840 8.264 1.020) 8.369 1.089 ( -0.911 4.711 2.990) 5.654 1.089 ( 0.911 4.711 2.990) 5.654 1.116 ( -2.226 3.850 1.413) 4.666 1.116 ( 2.226 3.850 1.413) 4.666 1.192 ( -0.615 4.756 -2.895) 5.602 1.192 ( 0.615 4.756 -2.895) 5.602 1.280 ( -1.263 -0.711 1.550) 2.122 1.280 ( 1.263 -0.711 1.550) 2.122 1.353 ( -1.147 -0.141 1.844) 2.176 1.353 ( 1.147 -0.141 1.844) 2.176 1.448 ( -1.900 -1.599 -3.410) 4.219 1.448 ( 1.900 -1.599 -3.410) 4.219 1.528 ( -2.834 -1.930 1.396) 3.702 1.528 ( 2.834 -1.930 1.396) 3.702 1.588 ( -1.127 -0.662 -3.967) 4.177 1.588 ( 1.127 -0.662 -3.967) 4.177 1.790 ( -1.982 -7.386 -1.180) 7.738 1.790 ( 1.982 -7.386 -1.180) 7.738 1.839 ( -0.707 0.547 -0.210) 0.918 1.839 ( 0.707 0.547 -0.210) 0.918 1.933 ( -2.198 -1.169 -2.222) 3.337 1.933 ( 2.198 -1.169 -2.222) 3.337 2.169 ( -3.897 -0.069 3.507) 5.243 2.169 ( 3.897 -0.069 3.507) 5.243 2.229 ( -3.421 -2.860 -2.338) 5.035 2.229 ( 3.421 -2.860 -2.338) 5.035 2.453 ( -2.799 5.528 4.411) 7.606 2.453 ( 2.799 5.528 4.411) 7.606 2.556 ( -2.615 2.063 -1.263) 3.562 2.556 ( 2.615 2.063 -1.263) 3.562 2.850 ( -0.609 1.057 0.007) 1.221 2.850 ( 0.609 1.057 0.007) 1.221 2.882 ( -1.269 0.751 -1.425) 2.051 2.882 ( 1.269 0.751 -1.425) 2.051 3.018 ( -0.856 -0.709 0.241) 1.137 3.018 ( 0.856 -0.709 0.241) 1.137 3.049 ( -1.334 -2.119 -1.120) 2.743 3.049 ( 1.334 -2.119 -1.120) 2.743 3.318 ( -1.208 12.208 -0.193) 12.269 3.318 ( 1.208 12.208 -0.193) 12.269 3.833 ( -0.156 -7.978 -0.486) 7.994 3.833 ( 0.156 -7.978 -0.486) 7.994 4.142 ( -1.206 -3.931 -0.148) 4.114 4.142 ( 1.206 -3.931 -0.148) 4.114 4.245 ( -1.080 -9.309 0.195) 9.374 4.245 ( 1.080 -9.309 0.195) 9.374 4.591 ( -0.595 3.907 0.536) 3.988 4.591 ( 0.595 3.907 0.536) 3.988 4.708 ( -0.467 -1.059 0.228) 1.179 4.708 ( 0.467 -1.059 0.228) 1.179 5.051 ( -0.342 -0.047 0.688) 0.769 5.051 ( 0.342 -0.047 0.688) 0.769 5.133 ( -0.441 -4.584 -0.747) 4.666 5.133 ( 0.441 -4.584 -0.747) 4.666 5.765 ( -1.724 -0.028 0.056) 1.725 5.765 ( 1.724 -0.028 0.056) 1.725 5.800 ( -1.324 -1.667 0.316) 2.152 5.800 ( 1.324 -1.667 0.316) 2.152 6.068 ( -1.402 9.593 -0.177) 9.696 6.068 ( 1.402 9.593 -0.177) 9.696 6.350 ( -1.472 3.442 0.336) 3.759 6.350 ( 1.472 3.442 0.336) 3.759 6.459 ( -4.193 -0.522 1.778) 4.584 6.459 ( 4.193 -0.522 1.778) 4.584 6.491 ( -3.177 2.362 -0.755) 4.030 6.491 ( 3.177 2.362 -0.755) 4.030 7.158 ( -0.876 3.290 0.584) 3.454 7.158 ( 0.876 3.290 0.584) 3.454 7.369 ( -2.660 -4.659 0.904) 5.440 7.369 ( 2.660 -4.659 0.904) 5.440 7.596 ( -0.593 0.327 0.256) 0.724 7.596 ( 0.593 0.327 0.256) 0.724 7.641 ( -1.032 -1.461 -3.392) 3.835 7.641 ( 1.032 -1.461 -3.392) 3.835 7.926 ( -0.267 -0.760 0.037) 0.807 7.926 ( 0.267 -0.760 0.037) 0.807 7.962 ( -0.415 -2.243 -0.677) 2.380 7.962 ( 0.415 -2.243 -0.677) 2.380 ======================= Grid point 120 (46/48) ======================= q-point: ( 0.00 -0.50 0.43) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 0.000 -1.872 0.670) 1.988 0.776 ( 0.000 1.872 0.670) 1.988 0.900 ( 0.000 -0.555 -0.213) 0.595 0.900 ( 0.000 0.555 -0.213) 0.595 1.048 ( 0.000 -0.507 2.053) 2.114 1.048 ( 0.000 0.507 2.053) 2.114 1.080 ( 0.000 -0.272 1.126) 1.158 1.080 ( 0.000 0.272 1.126) 1.158 1.112 ( 0.000 -0.250 3.065) 3.075 1.112 ( 0.000 0.250 3.065) 3.075 1.192 ( 0.000 -0.195 0.252) 0.319 1.192 ( 0.000 0.195 0.252) 0.319 1.324 ( 0.000 -1.872 0.929) 2.090 1.324 ( 0.000 1.872 0.929) 2.090 1.375 ( 0.000 -0.013 -1.054) 1.054 1.375 ( 0.000 0.013 -1.054) 1.054 1.462 ( 0.000 -2.359 -1.466) 2.777 1.462 ( 0.000 2.359 -1.466) 2.777 1.471 ( 0.000 -2.356 -2.801) 3.660 1.471 ( 0.000 2.356 -2.801) 3.660 1.643 ( 0.000 -0.701 -3.604) 3.672 1.643 ( 0.000 0.701 -3.604) 3.672 1.731 ( 0.000 -2.413 -0.401) 2.446 1.731 ( 0.000 2.413 -0.401) 2.446 1.831 ( 0.000 -1.545 1.588) 2.216 1.831 ( 0.000 1.545 1.588) 2.216 1.929 ( 0.000 -0.017 -1.733) 1.733 1.929 ( 0.000 0.017 -1.733) 1.733 2.090 ( 0.000 -2.408 -0.399) 2.441 2.090 ( 0.000 2.408 -0.399) 2.441 2.238 ( 0.000 -1.123 1.625) 1.976 2.238 ( 0.000 1.123 1.625) 1.976 2.372 ( 0.000 -1.543 0.518) 1.628 2.372 ( 0.000 1.543 0.518) 1.628 2.640 ( 0.000 -1.417 -0.391) 1.470 2.640 ( 0.000 1.417 -0.391) 1.470 2.852 ( 0.000 -0.854 -0.526) 1.003 2.852 ( 0.000 0.854 -0.526) 1.003 2.891 ( 0.000 -1.471 -0.559) 1.574 2.891 ( 0.000 1.471 -0.559) 1.574 2.994 ( 0.000 -0.318 -0.263) 0.412 2.994 ( 0.000 0.318 -0.263) 0.412 3.077 ( 0.000 -0.802 -0.168) 0.820 3.077 ( 0.000 0.802 -0.168) 0.820 3.552 ( 0.000 -3.864 -0.748) 3.936 3.552 ( 0.000 3.864 -0.748) 3.936 3.651 ( 0.000 -2.957 1.081) 3.148 3.651 ( 0.000 2.957 1.081) 3.148 3.998 ( 0.000 -0.110 -0.684) 0.693 3.998 ( 0.000 0.110 -0.684) 0.693 4.230 ( 0.000 -0.809 0.252) 0.848 4.230 ( 0.000 0.809 0.252) 0.848 4.553 ( 0.000 -0.311 0.369) 0.482 4.553 ( 0.000 0.311 0.369) 0.482 4.784 ( 0.000 -0.285 1.056) 1.094 4.784 ( 0.000 0.285 1.056) 1.094 5.047 ( 0.000 -0.822 0.033) 0.822 5.047 ( 0.000 0.822 0.033) 0.822 5.109 ( 0.000 -0.899 -0.524) 1.041 5.109 ( 0.000 0.899 -0.524) 1.041 5.687 ( 0.000 -0.895 0.316) 0.949 5.687 ( 0.000 0.895 0.316) 0.949 5.919 ( 0.000 -0.213 0.116) 0.242 5.919 ( 0.000 0.213 0.116) 0.242 6.184 ( 0.000 -0.528 -0.237) 0.579 6.184 ( 0.000 0.528 -0.237) 0.579 6.274 ( 0.000 -0.477 -0.093) 0.486 6.274 ( 0.000 0.477 -0.093) 0.486 6.406 ( 0.000 -1.017 0.095) 1.022 6.406 ( 0.000 1.017 0.095) 1.022 6.583 ( 0.000 -0.892 0.472) 1.009 6.583 ( 0.000 0.892 0.472) 1.009 7.184 ( 0.000 -4.160 4.371) 6.034 7.184 ( 0.000 4.160 4.371) 6.034 7.350 ( 0.000 -4.900 -3.253) 5.881 7.350 ( 0.000 4.900 -3.253) 5.881 7.606 ( 0.000 -0.798 -0.899) 1.202 7.606 ( 0.000 0.798 -0.899) 1.202 7.609 ( 0.000 -0.462 -1.093) 1.187 7.609 ( 0.000 0.462 -1.093) 1.187 7.911 ( 0.000 -0.433 -0.230) 0.490 7.911 ( 0.000 0.433 -0.230) 0.490 7.939 ( 0.000 -0.255 -0.512) 0.572 7.939 ( 0.000 0.255 -0.512) 0.572 ======================= Grid point 122 (47/48) ======================= q-point: ( 0.25 -0.50 0.43) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( -1.656 -0.998 0.713) 2.061 0.753 ( -1.656 0.998 0.713) 2.061 0.826 ( -5.491 -1.269 0.184) 5.638 0.826 ( -5.491 1.269 0.184) 5.638 1.072 ( 1.770 -2.366 2.770) 4.050 1.072 ( 1.770 2.366 2.770) 4.050 1.099 ( 0.940 -2.267 0.615) 2.530 1.099 ( 0.940 2.267 0.615) 2.530 1.149 ( 3.512 -2.494 2.198) 4.836 1.149 ( 3.512 2.494 2.198) 4.836 1.212 ( 1.221 -1.388 0.692) 1.974 1.212 ( 1.221 1.388 0.692) 1.974 1.316 ( -0.461 -4.607 1.555) 4.884 1.316 ( -0.461 4.607 1.555) 4.884 1.360 ( -1.649 -2.603 -0.246) 3.091 1.360 ( -1.649 2.603 -0.246) 3.091 1.451 ( -0.268 -4.930 -1.362) 5.122 1.451 ( -0.268 4.930 -1.362) 5.122 1.485 ( 0.328 -1.707 -3.275) 3.708 1.485 ( 0.328 1.707 -3.275) 3.708 1.636 ( -0.483 -1.618 -3.948) 4.294 1.636 ( -0.483 1.618 -3.948) 4.294 1.674 ( -3.971 -3.330 -1.704) 5.455 1.674 ( -3.971 3.330 -1.704) 5.455 1.855 ( 2.183 -1.876 1.118) 3.088 1.855 ( 2.183 1.876 1.118) 3.088 1.926 ( -0.863 -1.928 -1.620) 2.663 1.926 ( -0.863 1.928 -1.620) 2.663 2.124 ( 2.779 -1.990 -0.188) 3.423 2.124 ( 2.779 1.990 -0.188) 3.423 2.221 ( -1.739 -1.243 1.233) 2.468 2.221 ( -1.739 1.243 1.233) 2.468 2.431 ( 5.706 -1.625 1.557) 6.134 2.431 ( 5.706 1.625 1.557) 6.134 2.621 ( -2.208 -1.642 0.522) 2.801 2.621 ( -2.208 1.642 0.522) 2.801 2.857 ( 0.670 -0.869 -0.358) 1.155 2.857 ( 0.670 0.869 -0.358) 1.155 2.890 ( -0.298 -1.343 -1.073) 1.745 2.890 ( -0.298 1.343 -1.073) 1.745 2.995 ( 0.350 -0.232 -0.424) 0.597 2.995 ( 0.350 0.232 -0.424) 0.597 3.055 ( -2.021 -0.882 -0.604) 2.286 3.055 ( -2.021 0.882 -0.604) 2.286 3.568 ( 1.622 -3.620 -0.484) 3.997 3.568 ( 1.622 3.620 -0.484) 3.997 3.642 ( -1.165 -2.769 0.655) 3.074 3.642 ( -1.165 2.769 0.655) 3.074 4.028 ( 3.192 -0.594 -0.492) 3.284 4.028 ( 3.192 0.594 -0.492) 3.284 4.196 ( -3.421 -0.809 0.164) 3.519 4.196 ( -3.421 0.809 0.164) 3.519 4.586 ( 3.327 -0.310 0.428) 3.369 4.586 ( 3.327 0.310 0.428) 3.369 4.750 ( -3.421 -0.250 0.885) 3.543 4.750 ( -3.421 0.250 0.885) 3.543 5.052 ( 0.562 -0.856 -0.056) 1.025 5.052 ( 0.562 0.856 -0.056) 1.025 5.093 ( -1.325 -0.941 -0.497) 1.699 5.093 ( -1.325 0.941 -0.497) 1.699 5.709 ( 2.238 -0.719 0.366) 2.379 5.709 ( 2.238 0.719 0.366) 2.379 5.865 ( -4.803 -0.153 0.125) 4.807 5.865 ( -4.803 0.153 0.125) 4.807 6.203 ( 2.317 -3.170 -0.078) 3.927 6.203 ( 2.317 3.170 -0.078) 3.927 6.290 ( 0.436 -2.310 -0.725) 2.460 6.290 ( 0.436 2.310 -0.725) 2.460 6.441 ( 3.151 -1.370 0.997) 3.578 6.441 ( 3.151 1.370 0.997) 3.578 6.558 ( -2.384 -0.667 0.780) 2.595 6.558 ( -2.384 0.667 0.780) 2.595 7.203 ( 1.992 -3.721 3.206) 5.301 7.203 ( 1.992 3.721 3.206) 5.301 7.321 ( -2.822 -4.683 -2.204) 5.895 7.321 ( -2.822 4.683 -2.204) 5.895 7.607 ( 0.219 -0.180 -0.984) 1.024 7.607 ( 0.219 0.180 -0.984) 1.024 7.613 ( 0.171 -1.333 -1.477) 1.997 7.613 ( 0.171 1.333 -1.477) 1.997 7.916 ( 0.456 -0.445 -0.270) 0.692 7.916 ( 0.456 0.445 -0.270) 0.692 7.935 ( -0.364 -0.308 -0.464) 0.666 7.935 ( -0.364 0.308 -0.464) 0.666 ======================= Grid point 124 (48/48) ======================= q-point: (-0.50 -0.50 0.43) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( -1.814 -1.020 0.547) 2.152 0.749 ( -0.227 -0.481 0.547) 0.763 0.749 ( 0.227 0.481 0.547) 0.763 0.749 ( 1.814 1.020 0.547) 2.152 1.101 ( -0.766 -2.477 2.116) 3.346 1.101 ( 0.686 -2.471 2.116) 3.325 1.101 ( -0.686 2.471 2.116) 3.325 1.101 ( 0.766 2.477 2.116) 3.346 1.209 ( -1.151 -4.273 1.009) 4.539 1.209 ( 0.449 -4.240 1.009) 4.381 1.209 ( -0.449 4.240 1.009) 4.381 1.209 ( 1.151 4.273 1.009) 4.539 1.323 ( -1.336 -3.566 1.325) 4.032 1.323 ( 1.144 -3.550 1.325) 3.958 1.323 ( -1.144 3.550 1.325) 3.958 1.323 ( 1.336 3.566 1.325) 4.032 1.466 ( -1.290 -3.934 -2.042) 4.616 1.466 ( 0.898 -3.906 -2.042) 4.498 1.466 ( -0.898 3.906 -2.042) 4.498 1.466 ( 1.290 3.934 -2.042) 4.616 1.633 ( -0.306 -5.088 -3.933) 6.438 1.633 ( 0.271 -5.088 -3.933) 6.436 1.633 ( -0.271 5.088 -3.933) 6.436 1.633 ( 0.306 5.088 -3.933) 6.438 1.897 ( -1.874 -2.835 -0.481) 3.432 1.897 ( 1.490 -2.777 -0.481) 3.188 1.897 ( -1.490 2.777 -0.481) 3.188 1.897 ( 1.874 2.835 -0.481) 3.432 2.177 ( -2.668 -1.491 0.502) 3.097 2.177 ( 0.636 -0.737 0.502) 1.095 2.177 ( -0.636 0.737 0.502) 1.095 2.177 ( 2.668 1.491 0.502) 3.097 2.548 ( -4.973 -2.588 1.982) 5.946 2.548 ( -2.153 -1.294 1.982) 3.199 2.548 ( 2.153 1.294 1.982) 3.199 2.548 ( 4.973 2.588 1.982) 5.946 2.876 ( -1.052 -1.158 -0.858) 1.784 2.876 ( 0.839 -1.114 -0.858) 1.637 2.876 ( -0.839 1.114 -0.858) 1.637 2.876 ( 1.052 1.158 -0.858) 1.784 3.015 ( -1.770 -0.772 -0.928) 2.142 3.015 ( -0.930 0.172 -0.928) 1.325 3.015 ( 0.930 -0.172 -0.928) 1.325 3.015 ( 1.770 0.772 -0.928) 2.142 3.607 ( -0.636 -13.815 0.001) 13.829 3.607 ( 0.292 -13.812 0.001) 13.815 3.607 ( -0.292 13.812 0.001) 13.815 3.607 ( 0.636 13.815 0.001) 13.829 4.111 ( -4.372 -1.687 -0.117) 4.687 4.111 ( -3.258 -0.849 -0.117) 3.369 4.111 ( 3.258 0.849 -0.117) 3.369 4.111 ( 4.372 1.687 -0.117) 4.687 4.667 ( -3.242 -2.353 0.599) 4.050 4.667 ( -2.838 -2.219 0.599) 3.652 4.667 ( 2.838 2.219 0.599) 3.652 4.667 ( 3.242 2.353 0.599) 4.050 5.069 ( -0.794 -1.792 -0.292) 1.981 5.069 ( 0.262 -1.752 -0.292) 1.796 5.069 ( -0.262 1.752 -0.292) 1.796 5.069 ( 0.794 1.792 -0.292) 1.981 5.772 ( -4.160 -0.630 0.286) 4.217 5.772 ( -3.965 0.038 0.286) 3.975 5.772 ( 3.965 -0.038 0.286) 3.975 5.772 ( 4.160 0.630 0.286) 4.217 6.262 ( -1.745 -8.259 -0.473) 8.454 6.262 ( 0.805 -8.223 -0.473) 8.275 6.262 ( -0.805 8.223 -0.473) 8.275 6.262 ( 1.745 8.259 -0.473) 8.454 6.504 ( -2.818 -2.316 1.328) 3.882 6.504 ( 0.284 -1.843 1.328) 2.289 6.504 ( -0.284 1.843 1.328) 2.289 6.504 ( 2.818 2.316 1.328) 3.882 7.257 ( -2.780 -5.617 0.411) 6.281 7.257 ( 1.585 -5.500 0.411) 5.738 7.257 ( -1.585 5.500 0.411) 5.738 7.257 ( 2.780 5.617 0.411) 6.281 7.612 ( -0.220 -1.176 -1.453) 1.883 7.612 ( 0.213 -1.176 -1.453) 1.882 7.612 ( -0.213 1.176 -1.453) 1.882 7.612 ( 0.220 1.176 -1.453) 1.883 7.926 ( -0.343 -0.918 -0.363) 1.045 7.926 ( 0.083 -0.902 -0.363) 0.976 7.926 ( -0.083 0.902 -0.363) 0.976 7.926 ( 0.343 0.918 -0.363) 1.045 =================== 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 3/14112 10.0 15.369 17.519 11.113 0.000 0.000 -0.000 3/14112 20.0 3.751 5.226 3.045 0.000 0.000 -0.000 3/14112 30.0 1.971 2.896 1.653 0.000 0.000 -0.000 3/14112 40.0 1.336 2.018 1.135 0.000 0.000 -0.000 3/14112 50.0 1.017 1.568 0.868 0.000 0.000 -0.000 3/14112 60.0 0.827 1.293 0.705 0.000 0.000 -0.000 3/14112 70.0 0.700 1.107 0.595 0.000 0.000 -0.000 3/14112 80.0 0.609 0.971 0.517 0.000 0.000 -0.000 3/14112 90.0 0.540 0.867 0.457 0.000 0.000 -0.000 3/14112 100.0 0.486 0.784 0.410 0.000 0.000 -0.000 3/14112 110.0 0.442 0.716 0.373 0.000 0.000 -0.000 3/14112 120.0 0.406 0.659 0.342 0.000 0.000 -0.000 3/14112 130.0 0.376 0.611 0.316 0.000 0.000 -0.000 3/14112 140.0 0.350 0.569 0.293 0.000 0.000 -0.000 3/14112 150.0 0.327 0.533 0.274 0.000 0.000 -0.000 3/14112 160.0 0.307 0.501 0.257 0.000 0.000 -0.000 3/14112 170.0 0.289 0.473 0.243 0.000 0.000 -0.000 3/14112 180.0 0.274 0.448 0.229 0.000 0.000 -0.000 3/14112 190.0 0.260 0.425 0.217 0.000 0.000 -0.000 3/14112 200.0 0.247 0.404 0.207 0.000 0.000 -0.000 3/14112 210.0 0.236 0.386 0.197 0.000 0.000 -0.000 3/14112 220.0 0.225 0.369 0.188 0.000 0.000 -0.000 3/14112 230.0 0.215 0.353 0.180 0.000 0.000 -0.000 3/14112 240.0 0.207 0.339 0.173 0.000 0.000 -0.000 3/14112 250.0 0.199 0.326 0.166 0.000 0.000 -0.000 3/14112 260.0 0.191 0.313 0.160 0.000 0.000 -0.000 3/14112 270.0 0.184 0.302 0.154 0.000 0.000 -0.000 3/14112 280.0 0.178 0.292 0.149 0.000 0.000 -0.000 3/14112 290.0 0.172 0.282 0.144 0.000 0.000 -0.000 3/14112 300.0 0.166 0.273 0.139 0.000 0.000 -0.000 3/14112 310.0 0.161 0.264 0.134 0.000 0.000 -0.000 3/14112 320.0 0.156 0.256 0.130 0.000 0.000 -0.000 3/14112 330.0 0.151 0.248 0.126 0.000 0.000 -0.000 3/14112 340.0 0.147 0.241 0.123 0.000 0.000 -0.000 3/14112 350.0 0.143 0.234 0.119 0.000 0.000 -0.000 3/14112 360.0 0.139 0.228 0.116 0.000 0.000 -0.000 3/14112 370.0 0.135 0.222 0.113 0.000 0.000 -0.000 3/14112 380.0 0.132 0.216 0.110 0.000 0.000 -0.000 3/14112 390.0 0.128 0.211 0.107 0.000 0.000 -0.000 3/14112 400.0 0.125 0.205 0.105 0.000 0.000 -0.000 3/14112 410.0 0.122 0.201 0.102 0.000 0.000 -0.000 3/14112 420.0 0.119 0.196 0.100 0.000 0.000 -0.000 3/14112 430.0 0.116 0.191 0.097 0.000 0.000 -0.000 3/14112 440.0 0.114 0.187 0.095 0.000 0.000 -0.000 3/14112 450.0 0.111 0.183 0.093 0.000 0.000 -0.000 3/14112 460.0 0.109 0.179 0.091 0.000 0.000 -0.000 3/14112 470.0 0.107 0.175 0.089 0.000 0.000 -0.000 3/14112 480.0 0.104 0.172 0.087 0.000 0.000 -0.000 3/14112 490.0 0.102 0.168 0.086 0.000 0.000 -0.000 3/14112 500.0 0.100 0.165 0.084 0.000 0.000 -0.000 3/14112 510.0 0.098 0.162 0.082 0.000 0.000 -0.000 3/14112 520.0 0.096 0.159 0.081 0.000 0.000 -0.000 3/14112 530.0 0.095 0.156 0.079 0.000 0.000 -0.000 3/14112 540.0 0.093 0.153 0.078 0.000 0.000 -0.000 3/14112 550.0 0.091 0.150 0.076 0.000 0.000 -0.000 3/14112 560.0 0.090 0.147 0.075 0.000 0.000 -0.000 3/14112 570.0 0.088 0.145 0.074 0.000 0.000 -0.000 3/14112 580.0 0.086 0.142 0.072 0.000 0.000 -0.000 3/14112 590.0 0.085 0.140 0.071 0.000 0.000 -0.000 3/14112 600.0 0.084 0.138 0.070 0.000 0.000 -0.000 3/14112 610.0 0.082 0.135 0.069 0.000 0.000 -0.000 3/14112 620.0 0.081 0.133 0.068 0.000 0.000 -0.000 3/14112 630.0 0.080 0.131 0.067 0.000 0.000 -0.000 3/14112 640.0 0.078 0.129 0.066 0.000 0.000 -0.000 3/14112 650.0 0.077 0.127 0.065 0.000 0.000 -0.000 3/14112 660.0 0.076 0.125 0.064 0.000 0.000 -0.000 3/14112 670.0 0.075 0.123 0.063 0.000 0.000 -0.000 3/14112 680.0 0.074 0.122 0.062 0.000 0.000 -0.000 3/14112 690.0 0.073 0.120 0.061 0.000 0.000 -0.000 3/14112 700.0 0.072 0.118 0.060 0.000 0.000 -0.000 3/14112 710.0 0.071 0.116 0.059 0.000 0.000 -0.000 3/14112 720.0 0.070 0.115 0.058 0.000 0.000 -0.000 3/14112 730.0 0.069 0.113 0.058 0.000 0.000 -0.000 3/14112 740.0 0.068 0.112 0.057 0.000 0.000 -0.000 3/14112 750.0 0.067 0.110 0.056 0.000 0.000 -0.000 3/14112 760.0 0.066 0.109 0.055 0.000 0.000 -0.000 3/14112 770.0 0.065 0.107 0.055 0.000 0.000 -0.000 3/14112 780.0 0.064 0.106 0.054 0.000 0.000 -0.000 3/14112 790.0 0.064 0.105 0.053 0.000 0.000 -0.000 3/14112 800.0 0.063 0.103 0.053 0.000 0.000 -0.000 3/14112 810.0 0.062 0.102 0.052 0.000 0.000 -0.000 3/14112 820.0 0.061 0.101 0.051 0.000 0.000 -0.000 3/14112 830.0 0.061 0.100 0.051 0.000 0.000 -0.000 3/14112 840.0 0.060 0.098 0.050 0.000 0.000 -0.000 3/14112 850.0 0.059 0.097 0.050 0.000 0.000 -0.000 3/14112 860.0 0.058 0.096 0.049 0.000 0.000 -0.000 3/14112 870.0 0.058 0.095 0.048 0.000 0.000 -0.000 3/14112 880.0 0.057 0.094 0.048 0.000 0.000 -0.000 3/14112 890.0 0.056 0.093 0.047 0.000 0.000 -0.000 3/14112 900.0 0.056 0.092 0.047 0.000 0.000 -0.000 3/14112 910.0 0.055 0.091 0.046 0.000 0.000 -0.000 3/14112 920.0 0.055 0.090 0.046 0.000 0.000 -0.000 3/14112 930.0 0.054 0.089 0.045 0.000 0.000 -0.000 3/14112 940.0 0.053 0.088 0.045 0.000 0.000 -0.000 3/14112 950.0 0.053 0.087 0.044 0.000 0.000 -0.000 3/14112 960.0 0.052 0.086 0.044 0.000 0.000 -0.000 3/14112 970.0 0.052 0.085 0.043 0.000 0.000 -0.000 3/14112 980.0 0.051 0.084 0.043 0.000 0.000 -0.000 3/14112 990.0 0.051 0.084 0.043 0.000 0.000 -0.000 3/14112 1000.0 0.050 0.083 0.042 0.000 0.000 -0.000 3/14112 Thermal conductivity related properties were written into "kappa-m467.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:43:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|