----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:58:48]------------------------- Compiled with OpenMP support (max 32 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.206594180333201 0.000000000000000 0.000000000000000 b 0.000000000000000 17.489520919999997 0.000000000000000 c -2.600497519172273 0.000000000000000 6.595027003419069 Atomic positions (fractional): *1 Ca 0.74558843820153 0.93968197136744 0.48796816600643 40.078 2 Ca 0.25441156179847 0.43968197136744 0.01203183399358 40.078 3 Ca 0.25441156179847 0.06031802863256 0.51203183399357 40.078 4 Ca 0.74558843820153 0.56031802863256 0.98796816600643 40.078 *5 Ca 0.26133126798438 0.93997527167085 0.00170001038388 40.078 6 Ca 0.73866873201562 0.43997527167085 0.49829998961612 40.078 7 Ca 0.73866873201562 0.06002472832915 0.99829998961612 40.078 8 Ca 0.26133126798438 0.56002472832915 0.50170001038388 40.078 *9 Ca 0.78020479275496 0.81616434435283 0.98727233788449 40.078 10 Ca 0.21979520724504 0.31616434435283 0.51272766211551 40.078 11 Ca 0.21979520724504 0.18383565564717 0.01272766211551 40.078 12 Ca 0.78020479275496 0.68383565564717 0.48727233788449 40.078 *13 Si 0.31548476498908 0.74073666673814 0.92000456119690 28.085 14 Si 0.68451523501092 0.24073666673814 0.57999543880310 28.085 15 Si 0.68451523501092 0.25926333326186 0.07999543880310 28.085 16 Si 0.31548476498908 0.75926333326186 0.42000456119690 28.085 *17 Si 0.78919439760632 0.37124911360660 0.96996740736922 28.085 18 Si 0.21080560239368 0.87124911360660 0.53003259263078 28.085 19 Si 0.21080560239368 0.62875088639340 0.03003259263078 28.085 20 Si 0.78919439760632 0.12875088639340 0.46996740736922 28.085 *21 As 0.50635953582422 0.80405332903041 0.22933230665753 74.922 22 As 0.49364046417578 0.30405332903041 0.27066769334247 74.922 23 As 0.49364046417578 0.19594667096959 0.77066769334247 74.922 24 As 0.50635953582422 0.69594667096959 0.72933230665753 74.922 *25 As 0.03348761182134 0.68692842051214 0.22217123648531 74.922 26 As 0.96651238817866 0.18692842051214 0.27782876351469 74.922 27 As 0.96651238817866 0.31307157948786 0.77782876351469 74.922 28 As 0.03348761182134 0.81307157948786 0.72217123648531 74.922 *29 As 0.00641499634626 0.93957611006160 0.24877940230935 74.922 30 As 0.99358500365374 0.43957611006160 0.25122059769065 74.922 31 As 0.99358500365374 0.06042388993841 0.75122059769065 74.922 32 As 0.00641499634626 0.56042388993840 0.74877940230935 74.922 *33 As 0.50037469920553 0.93250249165895 0.74325350808274 74.922 34 As 0.49962530079447 0.43250249165895 0.75674649191726 74.922 35 As 0.49962530079447 0.06749750834105 0.25674649191726 74.922 36 As 0.50037469920553 0.56749750834105 0.24325350808274 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.206594180333201 0.000000000000000 0.000000000000000 b 0.000000000000000 17.489520919999997 0.000000000000000 c -2.600497519172273 0.000000000000000 6.595027003419069 Atomic positions (fractional): *1 Ca 0.74558843820153 0.93968197136744 0.48796816600643 40.078 > 1 2 Ca 0.25441156179847 0.43968197136744 0.01203183399358 40.078 > 2 3 Ca 0.25441156179847 0.06031802863256 0.51203183399357 40.078 > 3 4 Ca 0.74558843820153 0.56031802863256 0.98796816600643 40.078 > 4 *5 Ca 0.26133126798438 0.93997527167085 0.00170001038388 40.078 > 5 6 Ca 0.73866873201562 0.43997527167085 0.49829998961612 40.078 > 6 7 Ca 0.73866873201562 0.06002472832915 0.99829998961612 40.078 > 7 8 Ca 0.26133126798438 0.56002472832915 0.50170001038388 40.078 > 8 *9 Ca 0.78020479275496 0.81616434435283 0.98727233788449 40.078 > 9 10 Ca 0.21979520724504 0.31616434435283 0.51272766211551 40.078 > 10 11 Ca 0.21979520724504 0.18383565564717 0.01272766211551 40.078 > 11 12 Ca 0.78020479275496 0.68383565564717 0.48727233788449 40.078 > 12 *13 Si 0.31548476498908 0.74073666673814 0.92000456119690 28.085 > 13 14 Si 0.68451523501092 0.24073666673814 0.57999543880310 28.085 > 14 15 Si 0.68451523501092 0.25926333326186 0.07999543880310 28.085 > 15 16 Si 0.31548476498908 0.75926333326186 0.42000456119690 28.085 > 16 *17 Si 0.78919439760632 0.37124911360660 0.96996740736922 28.085 > 17 18 Si 0.21080560239368 0.87124911360660 0.53003259263078 28.085 > 18 19 Si 0.21080560239368 0.62875088639340 0.03003259263078 28.085 > 19 20 Si 0.78919439760632 0.12875088639340 0.46996740736922 28.085 > 20 *21 As 0.50635953582422 0.80405332903041 0.22933230665753 74.922 > 21 22 As 0.49364046417578 0.30405332903041 0.27066769334247 74.922 > 22 23 As 0.49364046417578 0.19594667096959 0.77066769334247 74.922 > 23 24 As 0.50635953582422 0.69594667096959 0.72933230665753 74.922 > 24 *25 As 0.03348761182134 0.68692842051214 0.22217123648531 74.922 > 25 26 As 0.96651238817866 0.18692842051214 0.27782876351469 74.922 > 26 27 As 0.96651238817866 0.31307157948786 0.77782876351469 74.922 > 27 28 As 0.03348761182134 0.81307157948786 0.72217123648531 74.922 > 28 *29 As 0.00641499634626 0.93957611006160 0.24877940230935 74.922 > 29 30 As 0.99358500365374 0.43957611006160 0.25122059769065 74.922 > 30 31 As 0.99358500365374 0.06042388993841 0.75122059769065 74.922 > 31 32 As 0.00641499634626 0.56042388993840 0.74877940230935 74.922 > 32 *33 As 0.50037469920553 0.93250249165895 0.74325350808274 74.922 > 33 34 As 0.49962530079447 0.43250249165895 0.75674649191726 74.922 > 34 35 As 0.49962530079447 0.06749750834105 0.25674649191726 74.922 > 35 36 As 0.50037469920553 0.56749750834105 0.24325350808274 74.922 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.413188360666402 0.000000000000000 0.000000000000000 b 0.000000000000000 17.489520919999997 0.000000000000000 c -5.200995038344546 0.000000000000000 13.190054006838137 Atomic positions (fractional): *1 Ca 0.37279421910076 0.93968197136744 0.24398408300321 40.078 > 1 2 Ca 0.87279421910076 0.93968197136744 0.24398408300321 40.078 > 1 3 Ca 0.37279421910076 0.93968197136744 0.74398408300321 40.078 > 1 4 Ca 0.87279421910076 0.93968197136744 0.74398408300321 40.078 > 1 5 Ca 0.12720578089924 0.43968197136744 0.00601591699679 40.078 > 2 6 Ca 0.62720578089924 0.43968197136744 0.00601591699679 40.078 > 2 7 Ca 0.12720578089924 0.43968197136744 0.50601591699679 40.078 > 2 8 Ca 0.62720578089924 0.43968197136744 0.50601591699679 40.078 > 2 9 Ca 0.12720578089924 0.06031802863256 0.25601591699679 40.078 > 3 10 Ca 0.62720578089924 0.06031802863256 0.25601591699679 40.078 > 3 11 Ca 0.12720578089924 0.06031802863256 0.75601591699679 40.078 > 3 12 Ca 0.62720578089924 0.06031802863256 0.75601591699679 40.078 > 3 13 Ca 0.37279421910076 0.56031802863256 0.49398408300321 40.078 > 4 14 Ca 0.87279421910076 0.56031802863256 0.49398408300321 40.078 > 4 15 Ca 0.37279421910076 0.56031802863256 0.99398408300321 40.078 > 4 16 Ca 0.87279421910076 0.56031802863256 0.99398408300321 40.078 > 4 *17 Ca 0.13066563399219 0.93997527167085 0.00085000519194 40.078 > 5 18 Ca 0.63066563399219 0.93997527167085 0.00085000519194 40.078 > 5 19 Ca 0.13066563399219 0.93997527167085 0.50085000519194 40.078 > 5 20 Ca 0.63066563399219 0.93997527167085 0.50085000519194 40.078 > 5 21 Ca 0.36933436600781 0.43997527167085 0.24914999480806 40.078 > 6 22 Ca 0.86933436600781 0.43997527167085 0.24914999480806 40.078 > 6 23 Ca 0.36933436600781 0.43997527167085 0.74914999480806 40.078 > 6 24 Ca 0.86933436600781 0.43997527167085 0.74914999480806 40.078 > 6 25 Ca 0.36933436600781 0.06002472832915 0.49914999480806 40.078 > 7 26 Ca 0.86933436600781 0.06002472832915 0.49914999480806 40.078 > 7 27 Ca 0.36933436600781 0.06002472832915 0.99914999480806 40.078 > 7 28 Ca 0.86933436600781 0.06002472832915 0.99914999480806 40.078 > 7 29 Ca 0.13066563399219 0.56002472832915 0.25085000519194 40.078 > 8 30 Ca 0.63066563399219 0.56002472832915 0.25085000519194 40.078 > 8 31 Ca 0.13066563399219 0.56002472832915 0.75085000519194 40.078 > 8 32 Ca 0.63066563399219 0.56002472832915 0.75085000519194 40.078 > 8 *33 Ca 0.39010239637748 0.81616434435283 0.49363616894224 40.078 > 9 34 Ca 0.89010239637748 0.81616434435283 0.49363616894224 40.078 > 9 35 Ca 0.39010239637748 0.81616434435283 0.99363616894224 40.078 > 9 36 Ca 0.89010239637748 0.81616434435283 0.99363616894224 40.078 > 9 37 Ca 0.10989760362252 0.31616434435283 0.25636383105776 40.078 > 10 38 Ca 0.60989760362252 0.31616434435283 0.25636383105776 40.078 > 10 39 Ca 0.10989760362252 0.31616434435283 0.75636383105776 40.078 > 10 40 Ca 0.60989760362252 0.31616434435283 0.75636383105776 40.078 > 10 41 Ca 0.10989760362252 0.18383565564717 0.00636383105776 40.078 > 11 42 Ca 0.60989760362252 0.18383565564717 0.00636383105776 40.078 > 11 43 Ca 0.10989760362252 0.18383565564717 0.50636383105776 40.078 > 11 44 Ca 0.60989760362252 0.18383565564717 0.50636383105776 40.078 > 11 45 Ca 0.39010239637748 0.68383565564717 0.24363616894224 40.078 > 12 46 Ca 0.89010239637748 0.68383565564717 0.24363616894224 40.078 > 12 47 Ca 0.39010239637748 0.68383565564717 0.74363616894224 40.078 > 12 48 Ca 0.89010239637748 0.68383565564717 0.74363616894224 40.078 > 12 *49 Si 0.15774238249454 0.74073666673814 0.46000228059845 28.085 > 13 50 Si 0.65774238249454 0.74073666673814 0.46000228059845 28.085 > 13 51 Si 0.15774238249454 0.74073666673814 0.96000228059845 28.085 > 13 52 Si 0.65774238249454 0.74073666673814 0.96000228059845 28.085 > 13 53 Si 0.34225761750546 0.24073666673814 0.28999771940155 28.085 > 14 54 Si 0.84225761750546 0.24073666673814 0.28999771940155 28.085 > 14 55 Si 0.34225761750546 0.24073666673814 0.78999771940155 28.085 > 14 56 Si 0.84225761750546 0.24073666673814 0.78999771940155 28.085 > 14 57 Si 0.34225761750546 0.25926333326186 0.03999771940155 28.085 > 15 58 Si 0.84225761750546 0.25926333326186 0.03999771940155 28.085 > 15 59 Si 0.34225761750546 0.25926333326186 0.53999771940155 28.085 > 15 60 Si 0.84225761750546 0.25926333326186 0.53999771940155 28.085 > 15 61 Si 0.15774238249454 0.75926333326186 0.21000228059845 28.085 > 16 62 Si 0.65774238249454 0.75926333326186 0.21000228059845 28.085 > 16 63 Si 0.15774238249454 0.75926333326186 0.71000228059845 28.085 > 16 64 Si 0.65774238249454 0.75926333326186 0.71000228059845 28.085 > 16 *65 Si 0.39459719880316 0.37124911360660 0.48498370368461 28.085 > 17 66 Si 0.89459719880316 0.37124911360660 0.48498370368461 28.085 > 17 67 Si 0.39459719880316 0.37124911360660 0.98498370368461 28.085 > 17 68 Si 0.89459719880316 0.37124911360660 0.98498370368461 28.085 > 17 69 Si 0.10540280119684 0.87124911360660 0.26501629631539 28.085 > 18 70 Si 0.60540280119684 0.87124911360660 0.26501629631539 28.085 > 18 71 Si 0.10540280119684 0.87124911360660 0.76501629631539 28.085 > 18 72 Si 0.60540280119684 0.87124911360660 0.76501629631539 28.085 > 18 73 Si 0.10540280119684 0.62875088639340 0.01501629631539 28.085 > 19 74 Si 0.60540280119684 0.62875088639340 0.01501629631539 28.085 > 19 75 Si 0.10540280119684 0.62875088639340 0.51501629631539 28.085 > 19 76 Si 0.60540280119684 0.62875088639340 0.51501629631539 28.085 > 19 77 Si 0.39459719880316 0.12875088639340 0.23498370368461 28.085 > 20 78 Si 0.89459719880316 0.12875088639340 0.23498370368461 28.085 > 20 79 Si 0.39459719880316 0.12875088639340 0.73498370368461 28.085 > 20 80 Si 0.89459719880316 0.12875088639340 0.73498370368461 28.085 > 20 *81 As 0.25317976791211 0.80405332903041 0.11466615332877 74.922 > 21 82 As 0.75317976791211 0.80405332903041 0.11466615332877 74.922 > 21 83 As 0.25317976791211 0.80405332903041 0.61466615332877 74.922 > 21 84 As 0.75317976791211 0.80405332903041 0.61466615332877 74.922 > 21 85 As 0.24682023208789 0.30405332903041 0.13533384667123 74.922 > 22 86 As 0.74682023208789 0.30405332903041 0.13533384667123 74.922 > 22 87 As 0.24682023208789 0.30405332903041 0.63533384667123 74.922 > 22 88 As 0.74682023208789 0.30405332903041 0.63533384667123 74.922 > 22 89 As 0.24682023208789 0.19594667096959 0.38533384667123 74.922 > 23 90 As 0.74682023208789 0.19594667096959 0.38533384667123 74.922 > 23 91 As 0.24682023208789 0.19594667096959 0.88533384667123 74.922 > 23 92 As 0.74682023208789 0.19594667096959 0.88533384667123 74.922 > 23 93 As 0.25317976791211 0.69594667096959 0.36466615332877 74.922 > 24 94 As 0.75317976791211 0.69594667096959 0.36466615332877 74.922 > 24 95 As 0.25317976791211 0.69594667096959 0.86466615332877 74.922 > 24 96 As 0.75317976791211 0.69594667096959 0.86466615332877 74.922 > 24 *97 As 0.01674380591067 0.68692842051214 0.11108561824265 74.922 > 25 98 As 0.51674380591067 0.68692842051214 0.11108561824265 74.922 > 25 99 As 0.01674380591067 0.68692842051214 0.61108561824265 74.922 > 25 100 As 0.51674380591067 0.68692842051214 0.61108561824265 74.922 > 25 101 As 0.48325619408933 0.18692842051214 0.13891438175735 74.922 > 26 102 As 0.98325619408933 0.18692842051214 0.13891438175735 74.922 > 26 103 As 0.48325619408933 0.18692842051214 0.63891438175735 74.922 > 26 104 As 0.98325619408933 0.18692842051214 0.63891438175735 74.922 > 26 105 As 0.48325619408933 0.31307157948786 0.38891438175735 74.922 > 27 106 As 0.98325619408933 0.31307157948786 0.38891438175735 74.922 > 27 107 As 0.48325619408933 0.31307157948786 0.88891438175735 74.922 > 27 108 As 0.98325619408933 0.31307157948786 0.88891438175735 74.922 > 27 109 As 0.01674380591067 0.81307157948786 0.36108561824265 74.922 > 28 110 As 0.51674380591067 0.81307157948786 0.36108561824265 74.922 > 28 111 As 0.01674380591067 0.81307157948786 0.86108561824265 74.922 > 28 112 As 0.51674380591067 0.81307157948786 0.86108561824265 74.922 > 28 *113 As 0.00320749817313 0.93957611006160 0.12438970115467 74.922 > 29 114 As 0.50320749817313 0.93957611006160 0.12438970115467 74.922 > 29 115 As 0.00320749817313 0.93957611006160 0.62438970115467 74.922 > 29 116 As 0.50320749817313 0.93957611006160 0.62438970115467 74.922 > 29 117 As 0.49679250182687 0.43957611006160 0.12561029884533 74.922 > 30 118 As 0.99679250182687 0.43957611006160 0.12561029884533 74.922 > 30 119 As 0.49679250182687 0.43957611006160 0.62561029884533 74.922 > 30 120 As 0.99679250182687 0.43957611006160 0.62561029884533 74.922 > 30 121 As 0.49679250182687 0.06042388993841 0.37561029884533 74.922 > 31 122 As 0.99679250182687 0.06042388993841 0.37561029884533 74.922 > 31 123 As 0.49679250182687 0.06042388993841 0.87561029884533 74.922 > 31 124 As 0.99679250182687 0.06042388993841 0.87561029884533 74.922 > 31 125 As 0.00320749817313 0.56042388993840 0.37438970115467 74.922 > 32 126 As 0.50320749817313 0.56042388993840 0.37438970115467 74.922 > 32 127 As 0.00320749817313 0.56042388993840 0.87438970115467 74.922 > 32 128 As 0.50320749817313 0.56042388993840 0.87438970115467 74.922 > 32 *129 As 0.25018734960276 0.93250249165895 0.37162675404137 74.922 > 33 130 As 0.75018734960276 0.93250249165895 0.37162675404137 74.922 > 33 131 As 0.25018734960276 0.93250249165895 0.87162675404137 74.922 > 33 132 As 0.75018734960276 0.93250249165895 0.87162675404137 74.922 > 33 133 As 0.24981265039724 0.43250249165895 0.37837324595863 74.922 > 34 134 As 0.74981265039724 0.43250249165895 0.37837324595863 74.922 > 34 135 As 0.24981265039724 0.43250249165895 0.87837324595863 74.922 > 34 136 As 0.74981265039724 0.43250249165895 0.87837324595863 74.922 > 34 137 As 0.24981265039724 0.06749750834105 0.12837324595863 74.922 > 35 138 As 0.74981265039724 0.06749750834105 0.12837324595863 74.922 > 35 139 As 0.24981265039724 0.06749750834105 0.62837324595863 74.922 > 35 140 As 0.74981265039724 0.06749750834105 0.62837324595863 74.922 > 35 141 As 0.25018734960276 0.56749750834105 0.12162675404137 74.922 > 36 142 As 0.75018734960276 0.56749750834105 0.12162675404137 74.922 > 36 143 As 0.25018734960276 0.56749750834105 0.62162675404137 74.922 > 36 144 As 0.75018734960276 0.56749750834105 0.62162675404137 74.922 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.1849795 0.0000000 0.4627500 0.0000000 10.9459380 0.0000000 0.4623149 0.0000000 13.3454001 -------------------------- Born effective charges -------------------------- 1 Ca 2.5671180 -0.2163625 0.1092252 -0.0696582 2.7293971 -0.0653559 0.3260111 0.2421458 1.8342581 2 Ca 2.5671180 0.2163625 0.1092252 0.0696582 2.7293971 0.0653559 0.3260111 -0.2421458 1.8342581 3 Ca 2.5671180 -0.2163625 0.1092252 -0.0696582 2.7293971 -0.0653559 0.3260111 0.2421458 1.8342581 4 Ca 2.5671180 0.2163625 0.1092252 0.0696582 2.7293971 0.0653559 0.3260111 -0.2421458 1.8342581 5 Ca 1.9152108 -0.0689969 0.0673044 -0.2360496 2.7715815 0.1470800 0.0090638 0.1935881 2.7516426 6 Ca 1.9152108 0.0689969 0.0673044 0.2360496 2.7715815 -0.1470800 0.0090638 -0.1935881 2.7516426 7 Ca 1.9152108 -0.0689969 0.0673044 -0.2360496 2.7715815 0.1470800 0.0090638 0.1935881 2.7516426 8 Ca 1.9152108 0.0689969 0.0673044 0.2360496 2.7715815 -0.1470800 0.0090638 -0.1935881 2.7516426 9 Ca 3.1455292 -0.1956350 0.0379356 0.2188371 1.7917416 -0.2201069 0.0373346 0.2805883 2.4420418 10 Ca 3.1455292 0.1956350 0.0379356 -0.2188371 1.7917416 0.2201069 0.0373346 -0.2805883 2.4420418 11 Ca 3.1455292 -0.1956350 0.0379356 0.2188371 1.7917416 -0.2201069 0.0373346 0.2805883 2.4420418 12 Ca 3.1455292 0.1956350 0.0379356 -0.2188371 1.7917416 0.2201069 0.0373346 -0.2805883 2.4420418 13 Si 1.1385335 -0.3119784 -0.3367668 -0.4765037 1.2577624 -0.3010725 -0.0400545 0.0975841 2.8261303 14 Si 1.1385335 0.3119784 -0.3367668 0.4765037 1.2577624 0.3010725 -0.0400545 -0.0975841 2.8261303 15 Si 1.1385335 -0.3119784 -0.3367668 -0.4765037 1.2577624 -0.3010725 -0.0400545 0.0975841 2.8261303 16 Si 1.1385335 0.3119784 -0.3367668 0.4765037 1.2577624 0.3010725 -0.0400545 -0.0975841 2.8261303 17 Si 1.5770624 -0.2736511 0.6776150 -0.3787643 1.8125087 0.5924006 0.3882462 0.3956219 2.2739847 18 Si 1.5770624 0.2736511 0.6776150 0.3787643 1.8125087 -0.5924006 0.3882462 -0.3956219 2.2739847 19 Si 1.5770624 -0.2736511 0.6776150 -0.3787643 1.8125087 0.5924006 0.3882462 0.3956219 2.2739847 20 Si 1.5770624 0.2736511 0.6776150 0.3787643 1.8125087 -0.5924006 0.3882462 -0.3956219 2.2739847 21 As -2.1464219 -0.3360892 0.2681294 -0.1932782 -1.9579721 -0.2076096 0.4368984 -0.3082880 -2.9869006 22 As -2.1464219 0.3360892 0.2681294 0.1932782 -1.9579721 0.2076096 0.4368984 0.3082880 -2.9869006 23 As -2.1464219 -0.3360892 0.2681294 -0.1932782 -1.9579721 -0.2076096 0.4368984 -0.3082880 -2.9869006 24 As -2.1464219 0.3360892 0.2681294 0.1932782 -1.9579721 0.2076096 0.4368984 0.3082880 -2.9869006 25 As -2.6920580 -0.2792409 0.1565508 -0.1465851 -2.3753549 -0.4270008 -0.0430767 -0.5708376 -2.7726095 26 As -2.6920580 0.2792409 0.1565508 0.1465851 -2.3753549 0.4270008 -0.0430767 0.5708376 -2.7726095 27 As -2.6920580 -0.2792409 0.1565508 -0.1465851 -2.3753549 -0.4270008 -0.0430767 -0.5708376 -2.7726095 28 As -2.6920580 0.2792409 0.1565508 0.1465851 -2.3753549 0.4270008 -0.0430767 0.5708376 -2.7726095 29 As -2.5449309 0.4714172 -0.5043593 0.2288404 -2.9409112 0.5024943 -0.5232676 0.5577424 -3.3716397 30 As -2.5449309 -0.4714172 -0.5043593 -0.2288404 -2.9409112 -0.5024943 -0.5232676 -0.5577424 -3.3716397 31 As -2.5449309 0.4714172 -0.5043593 0.2288404 -2.9409112 0.5024943 -0.5232676 0.5577424 -3.3716397 32 As -2.5449309 -0.4714172 -0.5043593 -0.2288404 -2.9409112 -0.5024943 -0.5232676 -0.5577424 -3.3716397 33 As -2.9600431 -0.4266452 -0.4756342 -0.1919928 -3.0887532 -0.3017072 -0.5911553 -0.5451661 -2.9969076 34 As -2.9600431 0.4266452 -0.4756342 0.1919928 -3.0887532 0.3017072 -0.5911553 0.5451661 -2.9969076 35 As -2.9600431 -0.4266452 -0.4756342 -0.1919928 -3.0887532 -0.3017072 -0.5911553 -0.5451661 -2.9969076 36 As -2.9600431 0.4266452 -0.4756342 0.1919928 -3.0887532 0.3017072 -0.5911553 0.5451661 -2.9969076 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5994 Number of blocks in projector: 5994 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1296 / 1296 (1) 287 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5994, 5914), data: False |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1279), data: False |-- (1296, 24), data: (1296, 41) @ (41, 24) |-- (296, 287), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 30), data: (1296, 48) @ (48, 30) |-- (296, 282), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 30), data: (1296, 48) @ (48, 30) |-- (296, 282), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 1120 - Time: 2.254 Solver_block: 200 / 1120 - Time: 2.142 Solver_block: 300 / 1120 - Time: 2.140 Solver_block: 400 / 1120 - Time: 2.141 Solver_block: 500 / 1120 - Time: 2.142 Solver_block: 600 / 1120 - Time: 2.141 Solver_block: 700 / 1120 - Time: 2.142 Solver_block: 800 / 1120 - Time: 2.143 Solver_block: 900 / 1120 - Time: 2.143 Solver_block: 1000 / 1120 - Time: 2.141 Solver_block: 1100 / 1120 - Time: 2.143 Solver_block: 1120 / 1120 - Time: 0.573 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 24.896 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5994 Number of blocks in projector: 5994 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1296 / 1296 (1) 287 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5994, 5914), data: False |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1279), data: False |-- (1296, 24), data: (1296, 41) @ (41, 24) |-- (296, 287), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 30), data: (1296, 48) @ (48, 30) |-- (296, 282), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 30), data: (1296, 48) @ (48, 30) |-- (296, 282), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), 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 10:00:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:00:22]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.206594180333201 0.000000000000000 0.000000000000000 b 0.000000000000000 17.489520919999997 0.000000000000000 c -2.600497519172273 0.000000000000000 6.595027003419069 Atomic positions (fractional): 1 Ca 0.74558843820153 0.93968197136744 0.48796816600643 40.078 2 Ca 0.25441156179847 0.43968197136744 0.01203183399358 40.078 3 Ca 0.25441156179847 0.06031802863256 0.51203183399357 40.078 4 Ca 0.74558843820153 0.56031802863256 0.98796816600643 40.078 5 Ca 0.26133126798438 0.93997527167085 0.00170001038388 40.078 6 Ca 0.73866873201562 0.43997527167085 0.49829998961612 40.078 7 Ca 0.73866873201562 0.06002472832915 0.99829998961612 40.078 8 Ca 0.26133126798438 0.56002472832915 0.50170001038388 40.078 9 Ca 0.78020479275496 0.81616434435283 0.98727233788449 40.078 10 Ca 0.21979520724504 0.31616434435283 0.51272766211551 40.078 11 Ca 0.21979520724504 0.18383565564717 0.01272766211551 40.078 12 Ca 0.78020479275496 0.68383565564717 0.48727233788449 40.078 13 Si 0.31548476498908 0.74073666673814 0.92000456119690 28.085 14 Si 0.68451523501092 0.24073666673814 0.57999543880310 28.085 15 Si 0.68451523501092 0.25926333326186 0.07999543880310 28.085 16 Si 0.31548476498908 0.75926333326186 0.42000456119690 28.085 17 Si 0.78919439760632 0.37124911360660 0.96996740736922 28.085 18 Si 0.21080560239368 0.87124911360660 0.53003259263078 28.085 19 Si 0.21080560239368 0.62875088639340 0.03003259263078 28.085 20 Si 0.78919439760632 0.12875088639340 0.46996740736922 28.085 21 As 0.50635953582422 0.80405332903041 0.22933230665753 74.922 22 As 0.49364046417578 0.30405332903041 0.27066769334247 74.922 23 As 0.49364046417578 0.19594667096959 0.77066769334247 74.922 24 As 0.50635953582422 0.69594667096959 0.72933230665753 74.922 25 As 0.03348761182134 0.68692842051214 0.22217123648531 74.922 26 As 0.96651238817866 0.18692842051214 0.27782876351469 74.922 27 As 0.96651238817866 0.31307157948786 0.77782876351469 74.922 28 As 0.03348761182134 0.81307157948786 0.72217123648531 74.922 29 As 0.00641499634626 0.93957611006160 0.24877940230935 74.922 30 As 0.99358500365374 0.43957611006160 0.25122059769065 74.922 31 As 0.99358500365374 0.06042388993841 0.75122059769065 74.922 32 As 0.00641499634626 0.56042388993840 0.74877940230935 74.922 33 As 0.50037469920553 0.93250249165895 0.74325350808274 74.922 34 As 0.49962530079447 0.43250249165895 0.75674649191726 74.922 35 As 0.49962530079447 0.06749750834105 0.25674649191726 74.922 36 As 0.50037469920553 0.56749750834105 0.24325350808274 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.413188360666402 0.000000000000000 0.000000000000000 b 0.000000000000000 17.489520919999997 0.000000000000000 c -5.200995038344546 0.000000000000000 13.190054006838137 Atomic positions (fractional): 1 Ca 0.37279421910076 0.93968197136744 0.24398408300321 40.078 > 1 2 Ca 0.87279421910076 0.93968197136744 0.24398408300321 40.078 > 1 3 Ca 0.37279421910076 0.93968197136744 0.74398408300321 40.078 > 1 4 Ca 0.87279421910076 0.93968197136744 0.74398408300321 40.078 > 1 5 Ca 0.12720578089924 0.43968197136744 0.00601591699679 40.078 > 5 6 Ca 0.62720578089924 0.43968197136744 0.00601591699679 40.078 > 5 7 Ca 0.12720578089924 0.43968197136744 0.50601591699679 40.078 > 5 8 Ca 0.62720578089924 0.43968197136744 0.50601591699679 40.078 > 5 9 Ca 0.12720578089924 0.06031802863256 0.25601591699679 40.078 > 9 10 Ca 0.62720578089924 0.06031802863256 0.25601591699679 40.078 > 9 11 Ca 0.12720578089924 0.06031802863256 0.75601591699679 40.078 > 9 12 Ca 0.62720578089924 0.06031802863256 0.75601591699679 40.078 > 9 13 Ca 0.37279421910076 0.56031802863256 0.49398408300321 40.078 > 13 14 Ca 0.87279421910076 0.56031802863256 0.49398408300321 40.078 > 13 15 Ca 0.37279421910076 0.56031802863256 0.99398408300321 40.078 > 13 16 Ca 0.87279421910076 0.56031802863256 0.99398408300321 40.078 > 13 17 Ca 0.13066563399219 0.93997527167085 0.00085000519194 40.078 > 17 18 Ca 0.63066563399219 0.93997527167085 0.00085000519194 40.078 > 17 19 Ca 0.13066563399219 0.93997527167085 0.50085000519194 40.078 > 17 20 Ca 0.63066563399219 0.93997527167085 0.50085000519194 40.078 > 17 21 Ca 0.36933436600781 0.43997527167085 0.24914999480806 40.078 > 21 22 Ca 0.86933436600781 0.43997527167085 0.24914999480806 40.078 > 21 23 Ca 0.36933436600781 0.43997527167085 0.74914999480806 40.078 > 21 24 Ca 0.86933436600781 0.43997527167085 0.74914999480806 40.078 > 21 25 Ca 0.36933436600781 0.06002472832915 0.49914999480806 40.078 > 25 26 Ca 0.86933436600781 0.06002472832915 0.49914999480806 40.078 > 25 27 Ca 0.36933436600781 0.06002472832915 0.99914999480806 40.078 > 25 28 Ca 0.86933436600781 0.06002472832915 0.99914999480806 40.078 > 25 29 Ca 0.13066563399219 0.56002472832915 0.25085000519194 40.078 > 29 30 Ca 0.63066563399219 0.56002472832915 0.25085000519194 40.078 > 29 31 Ca 0.13066563399219 0.56002472832915 0.75085000519194 40.078 > 29 32 Ca 0.63066563399219 0.56002472832915 0.75085000519194 40.078 > 29 33 Ca 0.39010239637748 0.81616434435283 0.49363616894224 40.078 > 33 34 Ca 0.89010239637748 0.81616434435283 0.49363616894224 40.078 > 33 35 Ca 0.39010239637748 0.81616434435283 0.99363616894224 40.078 > 33 36 Ca 0.89010239637748 0.81616434435283 0.99363616894224 40.078 > 33 37 Ca 0.10989760362252 0.31616434435283 0.25636383105776 40.078 > 37 38 Ca 0.60989760362252 0.31616434435283 0.25636383105776 40.078 > 37 39 Ca 0.10989760362252 0.31616434435283 0.75636383105776 40.078 > 37 40 Ca 0.60989760362252 0.31616434435283 0.75636383105776 40.078 > 37 41 Ca 0.10989760362252 0.18383565564717 0.00636383105776 40.078 > 41 42 Ca 0.60989760362252 0.18383565564717 0.00636383105776 40.078 > 41 43 Ca 0.10989760362252 0.18383565564717 0.50636383105776 40.078 > 41 44 Ca 0.60989760362252 0.18383565564717 0.50636383105776 40.078 > 41 45 Ca 0.39010239637748 0.68383565564717 0.24363616894224 40.078 > 45 46 Ca 0.89010239637748 0.68383565564717 0.24363616894224 40.078 > 45 47 Ca 0.39010239637748 0.68383565564717 0.74363616894224 40.078 > 45 48 Ca 0.89010239637748 0.68383565564717 0.74363616894224 40.078 > 45 49 Si 0.15774238249454 0.74073666673814 0.46000228059845 28.085 > 49 50 Si 0.65774238249454 0.74073666673814 0.46000228059845 28.085 > 49 51 Si 0.15774238249454 0.74073666673814 0.96000228059845 28.085 > 49 52 Si 0.65774238249454 0.74073666673814 0.96000228059845 28.085 > 49 53 Si 0.34225761750546 0.24073666673814 0.28999771940155 28.085 > 53 54 Si 0.84225761750546 0.24073666673814 0.28999771940155 28.085 > 53 55 Si 0.34225761750546 0.24073666673814 0.78999771940155 28.085 > 53 56 Si 0.84225761750546 0.24073666673814 0.78999771940155 28.085 > 53 57 Si 0.34225761750546 0.25926333326186 0.03999771940155 28.085 > 57 58 Si 0.84225761750546 0.25926333326186 0.03999771940155 28.085 > 57 59 Si 0.34225761750546 0.25926333326186 0.53999771940155 28.085 > 57 60 Si 0.84225761750546 0.25926333326186 0.53999771940155 28.085 > 57 61 Si 0.15774238249454 0.75926333326186 0.21000228059845 28.085 > 61 62 Si 0.65774238249454 0.75926333326186 0.21000228059845 28.085 > 61 63 Si 0.15774238249454 0.75926333326186 0.71000228059845 28.085 > 61 64 Si 0.65774238249454 0.75926333326186 0.71000228059845 28.085 > 61 65 Si 0.39459719880316 0.37124911360660 0.48498370368461 28.085 > 65 66 Si 0.89459719880316 0.37124911360660 0.48498370368461 28.085 > 65 67 Si 0.39459719880316 0.37124911360660 0.98498370368461 28.085 > 65 68 Si 0.89459719880316 0.37124911360660 0.98498370368461 28.085 > 65 69 Si 0.10540280119684 0.87124911360660 0.26501629631539 28.085 > 69 70 Si 0.60540280119684 0.87124911360660 0.26501629631539 28.085 > 69 71 Si 0.10540280119684 0.87124911360660 0.76501629631539 28.085 > 69 72 Si 0.60540280119684 0.87124911360660 0.76501629631539 28.085 > 69 73 Si 0.10540280119684 0.62875088639340 0.01501629631539 28.085 > 73 74 Si 0.60540280119684 0.62875088639340 0.01501629631539 28.085 > 73 75 Si 0.10540280119684 0.62875088639340 0.51501629631539 28.085 > 73 76 Si 0.60540280119684 0.62875088639340 0.51501629631539 28.085 > 73 77 Si 0.39459719880316 0.12875088639340 0.23498370368461 28.085 > 77 78 Si 0.89459719880316 0.12875088639340 0.23498370368461 28.085 > 77 79 Si 0.39459719880316 0.12875088639340 0.73498370368461 28.085 > 77 80 Si 0.89459719880316 0.12875088639340 0.73498370368461 28.085 > 77 81 As 0.25317976791211 0.80405332903041 0.11466615332877 74.922 > 81 82 As 0.75317976791211 0.80405332903041 0.11466615332877 74.922 > 81 83 As 0.25317976791211 0.80405332903041 0.61466615332877 74.922 > 81 84 As 0.75317976791211 0.80405332903041 0.61466615332877 74.922 > 81 85 As 0.24682023208789 0.30405332903041 0.13533384667123 74.922 > 85 86 As 0.74682023208789 0.30405332903041 0.13533384667123 74.922 > 85 87 As 0.24682023208789 0.30405332903041 0.63533384667123 74.922 > 85 88 As 0.74682023208789 0.30405332903041 0.63533384667123 74.922 > 85 89 As 0.24682023208789 0.19594667096959 0.38533384667123 74.922 > 89 90 As 0.74682023208789 0.19594667096959 0.38533384667123 74.922 > 89 91 As 0.24682023208789 0.19594667096959 0.88533384667123 74.922 > 89 92 As 0.74682023208789 0.19594667096959 0.88533384667123 74.922 > 89 93 As 0.25317976791211 0.69594667096959 0.36466615332877 74.922 > 93 94 As 0.75317976791211 0.69594667096959 0.36466615332877 74.922 > 93 95 As 0.25317976791211 0.69594667096959 0.86466615332877 74.922 > 93 96 As 0.75317976791211 0.69594667096959 0.86466615332877 74.922 > 93 97 As 0.01674380591067 0.68692842051214 0.11108561824265 74.922 > 97 98 As 0.51674380591067 0.68692842051214 0.11108561824265 74.922 > 97 99 As 0.01674380591067 0.68692842051214 0.61108561824265 74.922 > 97 100 As 0.51674380591067 0.68692842051214 0.61108561824265 74.922 > 97 101 As 0.48325619408933 0.18692842051214 0.13891438175735 74.922 > 101 102 As 0.98325619408933 0.18692842051214 0.13891438175735 74.922 > 101 103 As 0.48325619408933 0.18692842051214 0.63891438175735 74.922 > 101 104 As 0.98325619408933 0.18692842051214 0.63891438175735 74.922 > 101 105 As 0.48325619408933 0.31307157948786 0.38891438175735 74.922 > 105 106 As 0.98325619408933 0.31307157948786 0.38891438175735 74.922 > 105 107 As 0.48325619408933 0.31307157948786 0.88891438175735 74.922 > 105 108 As 0.98325619408933 0.31307157948786 0.88891438175735 74.922 > 105 109 As 0.01674380591067 0.81307157948786 0.36108561824265 74.922 > 109 110 As 0.51674380591067 0.81307157948786 0.36108561824265 74.922 > 109 111 As 0.01674380591067 0.81307157948786 0.86108561824265 74.922 > 109 112 As 0.51674380591067 0.81307157948786 0.86108561824265 74.922 > 109 113 As 0.00320749817313 0.93957611006160 0.12438970115467 74.922 > 113 114 As 0.50320749817313 0.93957611006160 0.12438970115467 74.922 > 113 115 As 0.00320749817313 0.93957611006160 0.62438970115467 74.922 > 113 116 As 0.50320749817313 0.93957611006160 0.62438970115467 74.922 > 113 117 As 0.49679250182687 0.43957611006160 0.12561029884533 74.922 > 117 118 As 0.99679250182687 0.43957611006160 0.12561029884533 74.922 > 117 119 As 0.49679250182687 0.43957611006160 0.62561029884533 74.922 > 117 120 As 0.99679250182687 0.43957611006160 0.62561029884533 74.922 > 117 121 As 0.49679250182687 0.06042388993841 0.37561029884533 74.922 > 121 122 As 0.99679250182687 0.06042388993841 0.37561029884533 74.922 > 121 123 As 0.49679250182687 0.06042388993841 0.87561029884533 74.922 > 121 124 As 0.99679250182687 0.06042388993841 0.87561029884533 74.922 > 121 125 As 0.00320749817313 0.56042388993840 0.37438970115467 74.922 > 125 126 As 0.50320749817313 0.56042388993840 0.37438970115467 74.922 > 125 127 As 0.00320749817313 0.56042388993840 0.87438970115467 74.922 > 125 128 As 0.50320749817313 0.56042388993840 0.87438970115467 74.922 > 125 129 As 0.25018734960276 0.93250249165895 0.37162675404137 74.922 > 129 130 As 0.75018734960276 0.93250249165895 0.37162675404137 74.922 > 129 131 As 0.25018734960276 0.93250249165895 0.87162675404137 74.922 > 129 132 As 0.75018734960276 0.93250249165895 0.87162675404137 74.922 > 129 133 As 0.24981265039724 0.43250249165895 0.37837324595863 74.922 > 133 134 As 0.74981265039724 0.43250249165895 0.37837324595863 74.922 > 133 135 As 0.24981265039724 0.43250249165895 0.87837324595863 74.922 > 133 136 As 0.74981265039724 0.43250249165895 0.87837324595863 74.922 > 133 137 As 0.24981265039724 0.06749750834105 0.12837324595863 74.922 > 137 138 As 0.74981265039724 0.06749750834105 0.12837324595863 74.922 > 137 139 As 0.24981265039724 0.06749750834105 0.62837324595863 74.922 > 137 140 As 0.74981265039724 0.06749750834105 0.62837324595863 74.922 > 137 141 As 0.25018734960276 0.56749750834105 0.12162675404137 74.922 > 141 142 As 0.75018734960276 0.56749750834105 0.12162675404137 74.922 > 141 143 As 0.25018734960276 0.56749750834105 0.62162675404137 74.922 > 141 144 As 0.75018734960276 0.56749750834105 0.62162675404137 74.922 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.1849795 0.0000000 0.4627500 0.0000000 10.9459380 0.0000000 0.4623149 0.0000000 13.3454001 -------------------------- Born effective charges -------------------------- 1 Ca 2.5671180 -0.2163625 0.1092252 -0.0696582 2.7293971 -0.0653559 0.3260111 0.2421458 1.8342581 2 Ca 2.5671180 0.2163625 0.1092252 0.0696582 2.7293971 0.0653559 0.3260111 -0.2421458 1.8342581 3 Ca 2.5671180 -0.2163625 0.1092252 -0.0696582 2.7293971 -0.0653559 0.3260111 0.2421458 1.8342581 4 Ca 2.5671180 0.2163625 0.1092252 0.0696582 2.7293971 0.0653559 0.3260111 -0.2421458 1.8342581 5 Ca 1.9152108 -0.0689969 0.0673044 -0.2360496 2.7715815 0.1470800 0.0090638 0.1935881 2.7516426 6 Ca 1.9152108 0.0689969 0.0673044 0.2360496 2.7715815 -0.1470800 0.0090638 -0.1935881 2.7516426 7 Ca 1.9152108 -0.0689969 0.0673044 -0.2360496 2.7715815 0.1470800 0.0090638 0.1935881 2.7516426 8 Ca 1.9152108 0.0689969 0.0673044 0.2360496 2.7715815 -0.1470800 0.0090638 -0.1935881 2.7516426 9 Ca 3.1455292 -0.1956350 0.0379356 0.2188371 1.7917416 -0.2201069 0.0373346 0.2805883 2.4420418 10 Ca 3.1455292 0.1956350 0.0379356 -0.2188371 1.7917416 0.2201069 0.0373346 -0.2805883 2.4420418 11 Ca 3.1455292 -0.1956350 0.0379356 0.2188371 1.7917416 -0.2201069 0.0373346 0.2805883 2.4420418 12 Ca 3.1455292 0.1956350 0.0379356 -0.2188371 1.7917416 0.2201069 0.0373346 -0.2805883 2.4420418 13 Si 1.1385335 -0.3119784 -0.3367668 -0.4765037 1.2577624 -0.3010725 -0.0400545 0.0975841 2.8261303 14 Si 1.1385335 0.3119784 -0.3367668 0.4765037 1.2577624 0.3010725 -0.0400545 -0.0975841 2.8261303 15 Si 1.1385335 -0.3119784 -0.3367668 -0.4765037 1.2577624 -0.3010725 -0.0400545 0.0975841 2.8261303 16 Si 1.1385335 0.3119784 -0.3367668 0.4765037 1.2577624 0.3010725 -0.0400545 -0.0975841 2.8261303 17 Si 1.5770624 -0.2736511 0.6776150 -0.3787643 1.8125087 0.5924006 0.3882462 0.3956219 2.2739847 18 Si 1.5770624 0.2736511 0.6776150 0.3787643 1.8125087 -0.5924006 0.3882462 -0.3956219 2.2739847 19 Si 1.5770624 -0.2736511 0.6776150 -0.3787643 1.8125087 0.5924006 0.3882462 0.3956219 2.2739847 20 Si 1.5770624 0.2736511 0.6776150 0.3787643 1.8125087 -0.5924006 0.3882462 -0.3956219 2.2739847 21 As -2.1464219 -0.3360892 0.2681294 -0.1932782 -1.9579721 -0.2076096 0.4368984 -0.3082880 -2.9869006 22 As -2.1464219 0.3360892 0.2681294 0.1932782 -1.9579721 0.2076096 0.4368984 0.3082880 -2.9869006 23 As -2.1464219 -0.3360892 0.2681294 -0.1932782 -1.9579721 -0.2076096 0.4368984 -0.3082880 -2.9869006 24 As -2.1464219 0.3360892 0.2681294 0.1932782 -1.9579721 0.2076096 0.4368984 0.3082880 -2.9869006 25 As -2.6920580 -0.2792409 0.1565508 -0.1465851 -2.3753549 -0.4270008 -0.0430767 -0.5708376 -2.7726095 26 As -2.6920580 0.2792409 0.1565508 0.1465851 -2.3753549 0.4270008 -0.0430767 0.5708376 -2.7726095 27 As -2.6920580 -0.2792409 0.1565508 -0.1465851 -2.3753549 -0.4270008 -0.0430767 -0.5708376 -2.7726095 28 As -2.6920580 0.2792409 0.1565508 0.1465851 -2.3753549 0.4270008 -0.0430767 0.5708376 -2.7726095 29 As -2.5449309 0.4714172 -0.5043593 0.2288404 -2.9409112 0.5024943 -0.5232676 0.5577424 -3.3716397 30 As -2.5449309 -0.4714172 -0.5043593 -0.2288404 -2.9409112 -0.5024943 -0.5232676 -0.5577424 -3.3716397 31 As -2.5449309 0.4714172 -0.5043593 0.2288404 -2.9409112 0.5024943 -0.5232676 0.5577424 -3.3716397 32 As -2.5449309 -0.4714172 -0.5043593 -0.2288404 -2.9409112 -0.5024943 -0.5232676 -0.5577424 -3.3716397 33 As -2.9600431 -0.4266452 -0.4756342 -0.1919928 -3.0887532 -0.3017072 -0.5911553 -0.5451661 -2.9969076 34 As -2.9600431 0.4266452 -0.4756342 0.1919928 -3.0887532 0.3017072 -0.5911553 0.5451661 -2.9969076 35 As -2.9600431 -0.4266452 -0.4756342 -0.1919928 -3.0887532 -0.3017072 -0.5911553 -0.5451661 -2.9969076 36 As -2.9600431 0.4266452 -0.4756342 0.1919928 -3.0887532 0.3017072 -0.5911553 0.5451661 -2.9969076 ---------------------------------------------------------------------------- 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] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] 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] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] 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] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] 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] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] 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] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] 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] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] Computing fc3[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:01:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:01:30]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.206594180333201 0.000000000000000 0.000000000000000 b 0.000000000000000 17.489520919999997 0.000000000000000 c -2.600497519172273 0.000000000000000 6.595027003419069 Atomic positions (fractional): 1 Ca 0.74558843820153 0.93968197136744 0.48796816600643 40.078 2 Ca 0.25441156179847 0.43968197136744 0.01203183399358 40.078 3 Ca 0.25441156179847 0.06031802863256 0.51203183399357 40.078 4 Ca 0.74558843820153 0.56031802863256 0.98796816600643 40.078 5 Ca 0.26133126798438 0.93997527167085 0.00170001038388 40.078 6 Ca 0.73866873201562 0.43997527167085 0.49829998961612 40.078 7 Ca 0.73866873201562 0.06002472832915 0.99829998961612 40.078 8 Ca 0.26133126798438 0.56002472832915 0.50170001038388 40.078 9 Ca 0.78020479275496 0.81616434435283 0.98727233788449 40.078 10 Ca 0.21979520724504 0.31616434435283 0.51272766211551 40.078 11 Ca 0.21979520724504 0.18383565564717 0.01272766211551 40.078 12 Ca 0.78020479275496 0.68383565564717 0.48727233788449 40.078 13 Si 0.31548476498908 0.74073666673814 0.92000456119690 28.085 14 Si 0.68451523501092 0.24073666673814 0.57999543880310 28.085 15 Si 0.68451523501092 0.25926333326186 0.07999543880310 28.085 16 Si 0.31548476498908 0.75926333326186 0.42000456119690 28.085 17 Si 0.78919439760632 0.37124911360660 0.96996740736922 28.085 18 Si 0.21080560239368 0.87124911360660 0.53003259263078 28.085 19 Si 0.21080560239368 0.62875088639340 0.03003259263078 28.085 20 Si 0.78919439760632 0.12875088639340 0.46996740736922 28.085 21 As 0.50635953582422 0.80405332903041 0.22933230665753 74.922 22 As 0.49364046417578 0.30405332903041 0.27066769334247 74.922 23 As 0.49364046417578 0.19594667096959 0.77066769334247 74.922 24 As 0.50635953582422 0.69594667096959 0.72933230665753 74.922 25 As 0.03348761182134 0.68692842051214 0.22217123648531 74.922 26 As 0.96651238817866 0.18692842051214 0.27782876351469 74.922 27 As 0.96651238817866 0.31307157948786 0.77782876351469 74.922 28 As 0.03348761182134 0.81307157948786 0.72217123648531 74.922 29 As 0.00641499634626 0.93957611006160 0.24877940230935 74.922 30 As 0.99358500365374 0.43957611006160 0.25122059769065 74.922 31 As 0.99358500365374 0.06042388993841 0.75122059769065 74.922 32 As 0.00641499634626 0.56042388993840 0.74877940230935 74.922 33 As 0.50037469920553 0.93250249165895 0.74325350808274 74.922 34 As 0.49962530079447 0.43250249165895 0.75674649191726 74.922 35 As 0.49962530079447 0.06749750834105 0.25674649191726 74.922 36 As 0.50037469920553 0.56749750834105 0.24325350808274 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.413188360666402 0.000000000000000 0.000000000000000 b 0.000000000000000 17.489520919999997 0.000000000000000 c -5.200995038344546 0.000000000000000 13.190054006838137 Atomic positions (fractional): 1 Ca 0.37279421910076 0.93968197136744 0.24398408300321 40.078 > 1 2 Ca 0.87279421910076 0.93968197136744 0.24398408300321 40.078 > 1 3 Ca 0.37279421910076 0.93968197136744 0.74398408300321 40.078 > 1 4 Ca 0.87279421910076 0.93968197136744 0.74398408300321 40.078 > 1 5 Ca 0.12720578089924 0.43968197136744 0.00601591699679 40.078 > 5 6 Ca 0.62720578089924 0.43968197136744 0.00601591699679 40.078 > 5 7 Ca 0.12720578089924 0.43968197136744 0.50601591699679 40.078 > 5 8 Ca 0.62720578089924 0.43968197136744 0.50601591699679 40.078 > 5 9 Ca 0.12720578089924 0.06031802863256 0.25601591699679 40.078 > 9 10 Ca 0.62720578089924 0.06031802863256 0.25601591699679 40.078 > 9 11 Ca 0.12720578089924 0.06031802863256 0.75601591699679 40.078 > 9 12 Ca 0.62720578089924 0.06031802863256 0.75601591699679 40.078 > 9 13 Ca 0.37279421910076 0.56031802863256 0.49398408300321 40.078 > 13 14 Ca 0.87279421910076 0.56031802863256 0.49398408300321 40.078 > 13 15 Ca 0.37279421910076 0.56031802863256 0.99398408300321 40.078 > 13 16 Ca 0.87279421910076 0.56031802863256 0.99398408300321 40.078 > 13 17 Ca 0.13066563399219 0.93997527167085 0.00085000519194 40.078 > 17 18 Ca 0.63066563399219 0.93997527167085 0.00085000519194 40.078 > 17 19 Ca 0.13066563399219 0.93997527167085 0.50085000519194 40.078 > 17 20 Ca 0.63066563399219 0.93997527167085 0.50085000519194 40.078 > 17 21 Ca 0.36933436600781 0.43997527167085 0.24914999480806 40.078 > 21 22 Ca 0.86933436600781 0.43997527167085 0.24914999480806 40.078 > 21 23 Ca 0.36933436600781 0.43997527167085 0.74914999480806 40.078 > 21 24 Ca 0.86933436600781 0.43997527167085 0.74914999480806 40.078 > 21 25 Ca 0.36933436600781 0.06002472832915 0.49914999480806 40.078 > 25 26 Ca 0.86933436600781 0.06002472832915 0.49914999480806 40.078 > 25 27 Ca 0.36933436600781 0.06002472832915 0.99914999480806 40.078 > 25 28 Ca 0.86933436600781 0.06002472832915 0.99914999480806 40.078 > 25 29 Ca 0.13066563399219 0.56002472832915 0.25085000519194 40.078 > 29 30 Ca 0.63066563399219 0.56002472832915 0.25085000519194 40.078 > 29 31 Ca 0.13066563399219 0.56002472832915 0.75085000519194 40.078 > 29 32 Ca 0.63066563399219 0.56002472832915 0.75085000519194 40.078 > 29 33 Ca 0.39010239637748 0.81616434435283 0.49363616894224 40.078 > 33 34 Ca 0.89010239637748 0.81616434435283 0.49363616894224 40.078 > 33 35 Ca 0.39010239637748 0.81616434435283 0.99363616894224 40.078 > 33 36 Ca 0.89010239637748 0.81616434435283 0.99363616894224 40.078 > 33 37 Ca 0.10989760362252 0.31616434435283 0.25636383105776 40.078 > 37 38 Ca 0.60989760362252 0.31616434435283 0.25636383105776 40.078 > 37 39 Ca 0.10989760362252 0.31616434435283 0.75636383105776 40.078 > 37 40 Ca 0.60989760362252 0.31616434435283 0.75636383105776 40.078 > 37 41 Ca 0.10989760362252 0.18383565564717 0.00636383105776 40.078 > 41 42 Ca 0.60989760362252 0.18383565564717 0.00636383105776 40.078 > 41 43 Ca 0.10989760362252 0.18383565564717 0.50636383105776 40.078 > 41 44 Ca 0.60989760362252 0.18383565564717 0.50636383105776 40.078 > 41 45 Ca 0.39010239637748 0.68383565564717 0.24363616894224 40.078 > 45 46 Ca 0.89010239637748 0.68383565564717 0.24363616894224 40.078 > 45 47 Ca 0.39010239637748 0.68383565564717 0.74363616894224 40.078 > 45 48 Ca 0.89010239637748 0.68383565564717 0.74363616894224 40.078 > 45 49 Si 0.15774238249454 0.74073666673814 0.46000228059845 28.085 > 49 50 Si 0.65774238249454 0.74073666673814 0.46000228059845 28.085 > 49 51 Si 0.15774238249454 0.74073666673814 0.96000228059845 28.085 > 49 52 Si 0.65774238249454 0.74073666673814 0.96000228059845 28.085 > 49 53 Si 0.34225761750546 0.24073666673814 0.28999771940155 28.085 > 53 54 Si 0.84225761750546 0.24073666673814 0.28999771940155 28.085 > 53 55 Si 0.34225761750546 0.24073666673814 0.78999771940155 28.085 > 53 56 Si 0.84225761750546 0.24073666673814 0.78999771940155 28.085 > 53 57 Si 0.34225761750546 0.25926333326186 0.03999771940155 28.085 > 57 58 Si 0.84225761750546 0.25926333326186 0.03999771940155 28.085 > 57 59 Si 0.34225761750546 0.25926333326186 0.53999771940155 28.085 > 57 60 Si 0.84225761750546 0.25926333326186 0.53999771940155 28.085 > 57 61 Si 0.15774238249454 0.75926333326186 0.21000228059845 28.085 > 61 62 Si 0.65774238249454 0.75926333326186 0.21000228059845 28.085 > 61 63 Si 0.15774238249454 0.75926333326186 0.71000228059845 28.085 > 61 64 Si 0.65774238249454 0.75926333326186 0.71000228059845 28.085 > 61 65 Si 0.39459719880316 0.37124911360660 0.48498370368461 28.085 > 65 66 Si 0.89459719880316 0.37124911360660 0.48498370368461 28.085 > 65 67 Si 0.39459719880316 0.37124911360660 0.98498370368461 28.085 > 65 68 Si 0.89459719880316 0.37124911360660 0.98498370368461 28.085 > 65 69 Si 0.10540280119684 0.87124911360660 0.26501629631539 28.085 > 69 70 Si 0.60540280119684 0.87124911360660 0.26501629631539 28.085 > 69 71 Si 0.10540280119684 0.87124911360660 0.76501629631539 28.085 > 69 72 Si 0.60540280119684 0.87124911360660 0.76501629631539 28.085 > 69 73 Si 0.10540280119684 0.62875088639340 0.01501629631539 28.085 > 73 74 Si 0.60540280119684 0.62875088639340 0.01501629631539 28.085 > 73 75 Si 0.10540280119684 0.62875088639340 0.51501629631539 28.085 > 73 76 Si 0.60540280119684 0.62875088639340 0.51501629631539 28.085 > 73 77 Si 0.39459719880316 0.12875088639340 0.23498370368461 28.085 > 77 78 Si 0.89459719880316 0.12875088639340 0.23498370368461 28.085 > 77 79 Si 0.39459719880316 0.12875088639340 0.73498370368461 28.085 > 77 80 Si 0.89459719880316 0.12875088639340 0.73498370368461 28.085 > 77 81 As 0.25317976791211 0.80405332903041 0.11466615332877 74.922 > 81 82 As 0.75317976791211 0.80405332903041 0.11466615332877 74.922 > 81 83 As 0.25317976791211 0.80405332903041 0.61466615332877 74.922 > 81 84 As 0.75317976791211 0.80405332903041 0.61466615332877 74.922 > 81 85 As 0.24682023208789 0.30405332903041 0.13533384667123 74.922 > 85 86 As 0.74682023208789 0.30405332903041 0.13533384667123 74.922 > 85 87 As 0.24682023208789 0.30405332903041 0.63533384667123 74.922 > 85 88 As 0.74682023208789 0.30405332903041 0.63533384667123 74.922 > 85 89 As 0.24682023208789 0.19594667096959 0.38533384667123 74.922 > 89 90 As 0.74682023208789 0.19594667096959 0.38533384667123 74.922 > 89 91 As 0.24682023208789 0.19594667096959 0.88533384667123 74.922 > 89 92 As 0.74682023208789 0.19594667096959 0.88533384667123 74.922 > 89 93 As 0.25317976791211 0.69594667096959 0.36466615332877 74.922 > 93 94 As 0.75317976791211 0.69594667096959 0.36466615332877 74.922 > 93 95 As 0.25317976791211 0.69594667096959 0.86466615332877 74.922 > 93 96 As 0.75317976791211 0.69594667096959 0.86466615332877 74.922 > 93 97 As 0.01674380591067 0.68692842051214 0.11108561824265 74.922 > 97 98 As 0.51674380591067 0.68692842051214 0.11108561824265 74.922 > 97 99 As 0.01674380591067 0.68692842051214 0.61108561824265 74.922 > 97 100 As 0.51674380591067 0.68692842051214 0.61108561824265 74.922 > 97 101 As 0.48325619408933 0.18692842051214 0.13891438175735 74.922 > 101 102 As 0.98325619408933 0.18692842051214 0.13891438175735 74.922 > 101 103 As 0.48325619408933 0.18692842051214 0.63891438175735 74.922 > 101 104 As 0.98325619408933 0.18692842051214 0.63891438175735 74.922 > 101 105 As 0.48325619408933 0.31307157948786 0.38891438175735 74.922 > 105 106 As 0.98325619408933 0.31307157948786 0.38891438175735 74.922 > 105 107 As 0.48325619408933 0.31307157948786 0.88891438175735 74.922 > 105 108 As 0.98325619408933 0.31307157948786 0.88891438175735 74.922 > 105 109 As 0.01674380591067 0.81307157948786 0.36108561824265 74.922 > 109 110 As 0.51674380591067 0.81307157948786 0.36108561824265 74.922 > 109 111 As 0.01674380591067 0.81307157948786 0.86108561824265 74.922 > 109 112 As 0.51674380591067 0.81307157948786 0.86108561824265 74.922 > 109 113 As 0.00320749817313 0.93957611006160 0.12438970115467 74.922 > 113 114 As 0.50320749817313 0.93957611006160 0.12438970115467 74.922 > 113 115 As 0.00320749817313 0.93957611006160 0.62438970115467 74.922 > 113 116 As 0.50320749817313 0.93957611006160 0.62438970115467 74.922 > 113 117 As 0.49679250182687 0.43957611006160 0.12561029884533 74.922 > 117 118 As 0.99679250182687 0.43957611006160 0.12561029884533 74.922 > 117 119 As 0.49679250182687 0.43957611006160 0.62561029884533 74.922 > 117 120 As 0.99679250182687 0.43957611006160 0.62561029884533 74.922 > 117 121 As 0.49679250182687 0.06042388993841 0.37561029884533 74.922 > 121 122 As 0.99679250182687 0.06042388993841 0.37561029884533 74.922 > 121 123 As 0.49679250182687 0.06042388993841 0.87561029884533 74.922 > 121 124 As 0.99679250182687 0.06042388993841 0.87561029884533 74.922 > 121 125 As 0.00320749817313 0.56042388993840 0.37438970115467 74.922 > 125 126 As 0.50320749817313 0.56042388993840 0.37438970115467 74.922 > 125 127 As 0.00320749817313 0.56042388993840 0.87438970115467 74.922 > 125 128 As 0.50320749817313 0.56042388993840 0.87438970115467 74.922 > 125 129 As 0.25018734960276 0.93250249165895 0.37162675404137 74.922 > 129 130 As 0.75018734960276 0.93250249165895 0.37162675404137 74.922 > 129 131 As 0.25018734960276 0.93250249165895 0.87162675404137 74.922 > 129 132 As 0.75018734960276 0.93250249165895 0.87162675404137 74.922 > 129 133 As 0.24981265039724 0.43250249165895 0.37837324595863 74.922 > 133 134 As 0.74981265039724 0.43250249165895 0.37837324595863 74.922 > 133 135 As 0.24981265039724 0.43250249165895 0.87837324595863 74.922 > 133 136 As 0.74981265039724 0.43250249165895 0.87837324595863 74.922 > 133 137 As 0.24981265039724 0.06749750834105 0.12837324595863 74.922 > 137 138 As 0.74981265039724 0.06749750834105 0.12837324595863 74.922 > 137 139 As 0.24981265039724 0.06749750834105 0.62837324595863 74.922 > 137 140 As 0.74981265039724 0.06749750834105 0.62837324595863 74.922 > 137 141 As 0.25018734960276 0.56749750834105 0.12162675404137 74.922 > 141 142 As 0.75018734960276 0.56749750834105 0.12162675404137 74.922 > 141 143 As 0.25018734960276 0.56749750834105 0.62162675404137 74.922 > 141 144 As 0.75018734960276 0.56749750834105 0.62162675404137 74.922 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.1849795 0.0000000 0.4627500 0.0000000 10.9459380 0.0000000 0.4623149 0.0000000 13.3454001 -------------------------- Born effective charges -------------------------- 1 Ca 2.5671180 -0.2163625 0.1092252 -0.0696582 2.7293971 -0.0653559 0.3260111 0.2421458 1.8342581 2 Ca 2.5671180 0.2163625 0.1092252 0.0696582 2.7293971 0.0653559 0.3260111 -0.2421458 1.8342581 3 Ca 2.5671180 -0.2163625 0.1092252 -0.0696582 2.7293971 -0.0653559 0.3260111 0.2421458 1.8342581 4 Ca 2.5671180 0.2163625 0.1092252 0.0696582 2.7293971 0.0653559 0.3260111 -0.2421458 1.8342581 5 Ca 1.9152108 -0.0689969 0.0673044 -0.2360496 2.7715815 0.1470800 0.0090638 0.1935881 2.7516426 6 Ca 1.9152108 0.0689969 0.0673044 0.2360496 2.7715815 -0.1470800 0.0090638 -0.1935881 2.7516426 7 Ca 1.9152108 -0.0689969 0.0673044 -0.2360496 2.7715815 0.1470800 0.0090638 0.1935881 2.7516426 8 Ca 1.9152108 0.0689969 0.0673044 0.2360496 2.7715815 -0.1470800 0.0090638 -0.1935881 2.7516426 9 Ca 3.1455292 -0.1956350 0.0379356 0.2188371 1.7917416 -0.2201069 0.0373346 0.2805883 2.4420418 10 Ca 3.1455292 0.1956350 0.0379356 -0.2188371 1.7917416 0.2201069 0.0373346 -0.2805883 2.4420418 11 Ca 3.1455292 -0.1956350 0.0379356 0.2188371 1.7917416 -0.2201069 0.0373346 0.2805883 2.4420418 12 Ca 3.1455292 0.1956350 0.0379356 -0.2188371 1.7917416 0.2201069 0.0373346 -0.2805883 2.4420418 13 Si 1.1385335 -0.3119784 -0.3367668 -0.4765037 1.2577624 -0.3010725 -0.0400545 0.0975841 2.8261303 14 Si 1.1385335 0.3119784 -0.3367668 0.4765037 1.2577624 0.3010725 -0.0400545 -0.0975841 2.8261303 15 Si 1.1385335 -0.3119784 -0.3367668 -0.4765037 1.2577624 -0.3010725 -0.0400545 0.0975841 2.8261303 16 Si 1.1385335 0.3119784 -0.3367668 0.4765037 1.2577624 0.3010725 -0.0400545 -0.0975841 2.8261303 17 Si 1.5770624 -0.2736511 0.6776150 -0.3787643 1.8125087 0.5924006 0.3882462 0.3956219 2.2739847 18 Si 1.5770624 0.2736511 0.6776150 0.3787643 1.8125087 -0.5924006 0.3882462 -0.3956219 2.2739847 19 Si 1.5770624 -0.2736511 0.6776150 -0.3787643 1.8125087 0.5924006 0.3882462 0.3956219 2.2739847 20 Si 1.5770624 0.2736511 0.6776150 0.3787643 1.8125087 -0.5924006 0.3882462 -0.3956219 2.2739847 21 As -2.1464219 -0.3360892 0.2681294 -0.1932782 -1.9579721 -0.2076096 0.4368984 -0.3082880 -2.9869006 22 As -2.1464219 0.3360892 0.2681294 0.1932782 -1.9579721 0.2076096 0.4368984 0.3082880 -2.9869006 23 As -2.1464219 -0.3360892 0.2681294 -0.1932782 -1.9579721 -0.2076096 0.4368984 -0.3082880 -2.9869006 24 As -2.1464219 0.3360892 0.2681294 0.1932782 -1.9579721 0.2076096 0.4368984 0.3082880 -2.9869006 25 As -2.6920580 -0.2792409 0.1565508 -0.1465851 -2.3753549 -0.4270008 -0.0430767 -0.5708376 -2.7726095 26 As -2.6920580 0.2792409 0.1565508 0.1465851 -2.3753549 0.4270008 -0.0430767 0.5708376 -2.7726095 27 As -2.6920580 -0.2792409 0.1565508 -0.1465851 -2.3753549 -0.4270008 -0.0430767 -0.5708376 -2.7726095 28 As -2.6920580 0.2792409 0.1565508 0.1465851 -2.3753549 0.4270008 -0.0430767 0.5708376 -2.7726095 29 As -2.5449309 0.4714172 -0.5043593 0.2288404 -2.9409112 0.5024943 -0.5232676 0.5577424 -3.3716397 30 As -2.5449309 -0.4714172 -0.5043593 -0.2288404 -2.9409112 -0.5024943 -0.5232676 -0.5577424 -3.3716397 31 As -2.5449309 0.4714172 -0.5043593 0.2288404 -2.9409112 0.5024943 -0.5232676 0.5577424 -3.3716397 32 As -2.5449309 -0.4714172 -0.5043593 -0.2288404 -2.9409112 -0.5024943 -0.5232676 -0.5577424 -3.3716397 33 As -2.9600431 -0.4266452 -0.4756342 -0.1919928 -3.0887532 -0.3017072 -0.5911553 -0.5451661 -2.9969076 34 As -2.9600431 0.4266452 -0.4756342 0.1919928 -3.0887532 0.3017072 -0.5911553 0.5451661 -2.9969076 35 As -2.9600431 -0.4266452 -0.4756342 -0.1919928 -3.0887532 -0.3017072 -0.5911553 -0.5451661 -2.9969076 36 As -2.9600431 0.4266452 -0.4756342 0.1919928 -3.0887532 0.3017072 -0.5911553 0.5451661 -2.9969076 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: 0.00000000 (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 ... [ 7 3 8 ] 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: 0.44, Number of G-points: 287, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/58) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.422 ( 0.000 0.000 0.000) 0.000 1.537 ( 0.000 0.000 0.000) 0.000 1.939 ( 0.000 0.000 0.000) 0.000 2.091 ( 0.000 0.000 0.000) 0.000 2.301 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 2.469 ( 0.000 0.000 0.000) 0.000 2.517 ( 0.000 0.000 0.000) 0.000 2.532 ( 0.000 0.000 0.000) 0.000 2.683 ( 0.000 0.000 0.000) 0.000 2.769 ( 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 3.039 ( 0.000 0.000 0.000) 0.000 3.061 ( 0.000 0.000 0.000) 0.000 3.064 ( 0.000 0.000 0.000) 0.000 3.075 ( 0.000 0.000 0.000) 0.000 3.165 ( 0.000 0.000 0.000) 0.000 3.335 ( 0.000 0.000 0.000) 0.000 3.341 ( 0.000 0.000 0.000) 0.000 3.383 ( 0.000 0.000 0.000) 0.000 3.403 ( 0.000 0.000 0.000) 0.000 3.520 ( 0.000 0.000 0.000) 0.000 3.523 ( 0.000 0.000 0.000) 0.000 3.619 ( 0.000 0.000 0.000) 0.000 3.620 ( 0.000 0.000 0.000) 0.000 3.711 ( 0.000 0.000 0.000) 0.000 3.725 ( 0.000 0.000 0.000) 0.000 3.742 ( 0.000 0.000 0.000) 0.000 3.803 ( 0.000 0.000 0.000) 0.000 3.939 ( 0.000 0.000 0.000) 0.000 3.951 ( 0.000 0.000 0.000) 0.000 4.036 ( 0.000 0.000 0.000) 0.000 4.109 ( 0.000 0.000 0.000) 0.000 4.114 ( 0.000 0.000 0.000) 0.000 4.129 ( 0.000 0.000 0.000) 0.000 4.222 ( 0.000 0.000 0.000) 0.000 4.286 ( 0.000 0.000 0.000) 0.000 4.336 ( 0.000 0.000 0.000) 0.000 4.345 ( 0.000 0.000 0.000) 0.000 4.394 ( 0.000 0.000 0.000) 0.000 4.397 ( 0.000 0.000 0.000) 0.000 4.453 ( 0.000 0.000 0.000) 0.000 4.552 ( 0.000 0.000 0.000) 0.000 4.654 ( 0.000 0.000 0.000) 0.000 4.729 ( 0.000 0.000 0.000) 0.000 4.826 ( 0.000 0.000 0.000) 0.000 4.829 ( 0.000 0.000 0.000) 0.000 4.830 ( 0.000 0.000 0.000) 0.000 4.844 ( 0.000 0.000 0.000) 0.000 4.861 ( 0.000 0.000 0.000) 0.000 4.903 ( 0.000 0.000 0.000) 0.000 5.177 ( 0.000 0.000 0.000) 0.000 5.187 ( 0.000 0.000 0.000) 0.000 5.237 ( 0.000 0.000 0.000) 0.000 5.241 ( 0.000 0.000 0.000) 0.000 5.574 ( 0.000 0.000 0.000) 0.000 5.609 ( 0.000 0.000 0.000) 0.000 5.644 ( 0.000 0.000 0.000) 0.000 5.723 ( 0.000 0.000 0.000) 0.000 5.817 ( 0.000 0.000 0.000) 0.000 5.917 ( 0.000 0.000 0.000) 0.000 5.942 ( 0.000 0.000 0.000) 0.000 5.957 ( 0.000 0.000 0.000) 0.000 6.036 ( 0.000 0.000 0.000) 0.000 6.050 ( 0.000 0.000 0.000) 0.000 6.065 ( 0.000 0.000 0.000) 0.000 6.072 ( 0.000 0.000 0.000) 0.000 6.124 ( 0.000 0.000 0.000) 0.000 6.165 ( 0.000 0.000 0.000) 0.000 6.256 ( 0.000 0.000 0.000) 0.000 6.277 ( 0.000 0.000 0.000) 0.000 6.291 ( 0.000 0.000 0.000) 0.000 6.395 ( 0.000 0.000 0.000) 0.000 6.423 ( 0.000 0.000 0.000) 0.000 6.470 ( 0.000 0.000 0.000) 0.000 6.550 ( 0.000 0.000 0.000) 0.000 6.601 ( 0.000 0.000 0.000) 0.000 6.742 ( 0.000 0.000 0.000) 0.000 6.758 ( 0.000 0.000 0.000) 0.000 7.171 ( 0.000 0.000 0.000) 0.000 7.205 ( 0.000 0.000 0.000) 0.000 7.217 ( 0.000 0.000 0.000) 0.000 7.303 ( 0.000 0.000 0.000) 0.000 9.683 ( 0.000 0.000 0.000) 0.000 9.688 ( 0.000 0.000 0.000) 0.000 9.981 ( 0.000 0.000 0.000) 0.000 10.215 ( 0.000 0.000 0.000) 0.000 10.242 ( 0.000 0.000 0.000) 0.000 10.264 ( 0.000 0.000 0.000) 0.000 10.789 ( 0.000 0.000 0.000) 0.000 10.857 ( 0.000 0.000 0.000) 0.000 11.053 ( 0.000 0.000 0.000) 0.000 11.103 ( 0.000 0.000 0.000) 0.000 11.297 ( 0.000 0.000 0.000) 0.000 11.381 ( 0.000 0.000 0.000) 0.000 11.539 ( 0.000 0.000 0.000) 0.000 11.547 ( 0.000 0.000 0.000) 0.000 11.600 ( 0.000 0.000 0.000) 0.000 11.630 ( 0.000 0.000 0.000) 0.000 13.991 ( 0.000 0.000 0.000) 0.000 13.997 ( 0.000 0.000 0.000) 0.000 14.337 ( 0.000 0.000 0.000) 0.000 14.357 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/58) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 34.947 0.000 1.223) 34.968 0.720 ( 27.819 0.000 20.545) 34.583 1.028 ( 41.069 0.000 22.777) 46.963 1.548 ( 13.697 0.000 -5.864) 14.899 1.605 ( 7.672 0.000 -7.388) 10.651 1.834 ( -2.767 0.000 -9.412) 9.811 1.935 ( 1.565 0.000 -14.912) 14.994 2.391 ( 2.635 0.000 2.655) 3.741 2.399 ( 3.754 0.000 6.271) 7.309 2.484 ( 3.614 0.000 -6.769) 7.673 2.521 ( 4.599 0.000 9.109) 10.204 2.555 ( 6.086 0.000 -5.532) 8.225 2.674 ( -3.315 0.000 -2.962) 4.446 2.770 ( 0.826 0.000 3.097) 3.205 2.786 ( 9.950 0.000 13.905) 17.098 2.856 ( -7.628 0.000 -1.202) 7.722 2.952 ( 5.029 0.000 -2.853) 5.781 2.953 ( -4.658 0.000 -4.680) 6.603 3.112 ( 0.013 0.000 -4.204) 4.204 3.113 ( 6.385 0.000 0.834) 6.439 3.139 ( 1.414 0.000 -1.345) 1.951 3.152 ( -4.905 0.000 -2.866) 5.681 3.306 ( -4.752 0.000 -1.958) 5.139 3.316 ( 8.290 0.000 14.323) 16.549 3.375 ( 0.491 0.000 2.294) 2.346 3.437 ( -1.394 0.000 3.321) 3.602 3.544 ( -0.321 0.000 2.597) 2.617 3.546 ( -5.340 0.000 2.645) 5.959 3.556 ( -5.179 0.000 3.288) 6.135 3.613 ( 0.542 0.000 -1.854) 1.931 3.630 ( -4.204 0.000 -5.320) 6.781 3.700 ( -5.681 0.000 0.683) 5.722 3.749 ( 1.413 0.000 1.802) 2.291 3.824 ( 0.326 0.000 2.156) 2.181 3.910 ( -2.731 0.000 3.463) 4.411 3.921 ( -3.015 0.000 -3.441) 4.576 3.954 ( -12.717 0.000 5.005) 13.666 3.965 ( -8.291 0.000 4.456) 9.413 4.131 ( -8.821 0.000 11.172) 14.234 4.154 ( -0.524 0.000 -2.001) 2.069 4.154 ( -11.739 0.000 8.607) 14.556 4.193 ( 3.983 0.000 -3.239) 5.134 4.333 ( -0.183 0.000 10.367) 10.369 4.350 ( -6.797 0.000 -9.867) 11.981 4.390 ( -0.243 0.000 -7.502) 7.506 4.449 ( 2.908 0.000 4.230) 5.134 4.459 ( 1.178 0.000 -1.822) 2.170 4.640 ( -1.845 0.000 4.035) 4.437 4.670 ( 2.636 0.000 10.992) 11.303 4.775 ( -3.650 0.000 2.139) 4.231 4.833 ( 5.265 0.000 3.802) 6.494 4.858 ( 7.746 0.000 8.369) 11.404 4.945 ( 6.511 0.000 2.909) 7.131 4.978 ( 5.782 0.000 7.218) 9.248 5.015 ( 7.106 0.000 7.665) 10.452 5.070 ( 7.690 0.000 5.127) 9.242 5.234 ( 6.882 0.000 -0.193) 6.884 5.261 ( 6.350 0.000 -5.393) 8.331 5.263 ( 5.175 0.000 -5.628) 7.646 5.323 ( 6.071 0.000 -2.949) 6.749 5.525 ( -3.281 0.000 0.850) 3.389 5.543 ( -4.216 0.000 -2.733) 5.024 5.609 ( -3.093 0.000 -0.546) 3.141 5.688 ( -2.765 0.000 -0.575) 2.824 5.839 ( 3.048 0.000 -4.271) 5.247 5.891 ( -5.041 0.000 -3.517) 6.147 5.928 ( 0.396 0.000 -0.895) 0.979 5.986 ( -2.888 0.000 -1.607) 3.305 6.005 ( -2.920 0.000 -3.585) 4.624 6.014 ( -5.804 0.000 -0.257) 5.809 6.057 ( -1.900 0.000 -0.546) 1.976 6.069 ( -0.295 0.000 -2.553) 2.570 6.129 ( -2.000 0.000 -1.314) 2.393 6.207 ( -0.946 0.000 0.238) 0.975 6.208 ( -1.535 0.000 4.228) 4.498 6.317 ( -0.439 0.000 1.408) 1.475 6.357 ( -4.895 0.000 0.179) 4.898 6.374 ( -1.517 0.000 -0.380) 1.564 6.484 ( 1.401 0.000 -2.865) 3.189 6.556 ( 1.211 0.000 -3.829) 4.016 6.559 ( -3.307 0.000 -1.807) 3.768 6.689 ( -0.844 0.000 -8.949) 8.989 6.712 ( -1.236 0.000 -4.761) 4.919 6.869 ( 5.782 0.000 -14.033) 15.178 7.155 ( -1.207 0.000 -0.705) 1.398 7.191 ( -0.546 0.000 -0.790) 0.960 7.223 ( 0.581 0.000 -0.729) 0.932 7.271 ( -1.531 0.000 -3.778) 4.077 9.680 ( -0.938 0.000 0.890) 1.293 9.686 ( -0.574 0.000 0.736) 0.934 9.970 ( -0.526 0.000 -1.313) 1.415 10.174 ( -4.437 0.000 -3.496) 5.649 10.182 ( -2.012 0.000 -4.428) 4.863 10.230 ( -1.991 0.000 -3.179) 3.751 10.806 ( 1.428 0.000 -0.920) 1.699 10.843 ( -0.275 0.000 -2.570) 2.585 11.040 ( -0.870 0.000 -1.110) 1.410 11.080 ( -1.676 0.000 -1.497) 2.247 11.314 ( 1.730 0.000 -0.291) 1.755 11.465 ( 0.064 0.000 -1.616) 1.617 11.547 ( 0.481 0.000 -0.413) 0.634 11.623 ( 0.319 0.000 4.226) 4.238 11.660 ( 1.667 0.000 1.137) 2.018 11.804 ( -6.805 0.000 14.201) 15.747 13.983 ( -0.480 0.000 -0.411) 0.631 13.996 ( 0.054 0.000 -0.445) 0.448 14.335 ( -0.043 0.000 -0.489) 0.491 14.353 ( -0.176 0.000 -0.346) 0.388 ======================= Grid point 2 (3/58) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 32.080 0.000 -0.872) 32.092 1.415 ( 25.902 0.000 20.513) 33.041 1.683 ( 7.616 0.000 -4.108) 8.653 1.704 ( 5.340 0.000 -5.814) 7.895 1.892 ( 22.807 0.000 -2.544) 22.949 1.941 ( 26.081 0.000 9.061) 27.611 2.075 ( 21.320 0.000 -15.378) 26.287 2.441 ( -2.446 0.000 -1.020) 2.650 2.481 ( 2.302 0.000 1.847) 2.952 2.498 ( 4.228 0.000 1.108) 4.371 2.569 ( -4.911 0.000 -8.924) 10.186 2.655 ( 7.032 0.000 -7.124) 10.010 2.695 ( -6.077 0.000 2.882) 6.726 2.710 ( 0.060 0.000 -0.908) 0.910 2.808 ( 7.570 0.000 8.104) 11.090 2.825 ( -1.245 0.000 5.516) 5.655 2.939 ( -0.073 0.000 -9.959) 9.959 2.970 ( -5.085 0.000 -2.059) 5.486 3.050 ( -2.643 0.000 -2.856) 3.891 3.067 ( 0.165 0.000 2.451) 2.457 3.184 ( -2.016 0.000 -4.828) 5.232 3.229 ( -3.221 0.000 1.278) 3.465 3.263 ( 6.225 0.000 -0.549) 6.249 3.345 ( -8.713 0.000 4.075) 9.619 3.419 ( -0.751 0.000 2.858) 2.955 3.419 ( -4.637 0.000 5.285) 7.031 3.482 ( -0.139 0.000 -1.633) 1.639 3.482 ( -2.605 0.000 -7.227) 7.683 3.516 ( -9.335 0.000 1.087) 9.398 3.552 ( -3.130 0.000 5.759) 6.555 3.595 ( 0.497 0.000 1.314) 1.405 3.631 ( -14.315 0.000 7.555) 16.186 3.666 ( 3.702 0.000 12.380) 12.921 3.775 ( -13.099 0.000 8.629) 15.685 3.789 ( -2.869 0.000 1.725) 3.348 3.854 ( -7.760 0.000 10.285) 12.885 3.861 ( -5.648 0.000 -1.300) 5.796 3.932 ( 2.632 0.000 10.094) 10.431 4.028 ( -3.893 0.000 7.356) 8.322 4.120 ( 2.872 0.000 5.707) 6.389 4.136 ( -0.788 0.000 -1.457) 1.656 4.195 ( -3.506 0.000 2.204) 4.142 4.251 ( 4.427 0.000 -5.930) 7.400 4.328 ( 0.913 0.000 -1.141) 1.461 4.437 ( -1.702 0.000 3.041) 3.484 4.521 ( 5.800 0.000 12.628) 13.896 4.582 ( 2.156 0.000 -5.874) 6.257 4.661 ( 4.071 0.000 8.575) 9.493 4.738 ( -3.271 0.000 10.176) 10.689 4.820 ( 5.031 0.000 8.409) 9.799 5.026 ( 8.263 0.000 5.514) 9.934 5.054 ( 3.164 0.000 3.441) 4.674 5.107 ( 8.365 0.000 3.291) 8.989 5.114 ( 1.569 0.000 1.794) 2.383 5.178 ( 2.081 0.000 -0.263) 2.097 5.201 ( 4.838 0.000 4.807) 6.820 5.260 ( 0.937 0.000 -7.479) 7.537 5.292 ( -0.237 0.000 -2.179) 2.192 5.342 ( 0.345 0.000 -2.644) 2.666 5.414 ( 3.867 0.000 6.884) 7.896 5.491 ( 2.008 0.000 -0.231) 2.021 5.527 ( -1.151 0.000 0.043) 1.152 5.535 ( -1.020 0.000 -1.911) 2.166 5.595 ( -7.478 0.000 -2.338) 7.835 5.728 ( -5.666 0.000 -6.059) 8.295 5.810 ( -3.171 0.000 -5.348) 6.218 5.872 ( -2.413 0.000 -4.638) 5.228 5.875 ( -1.089 0.000 -5.582) 5.687 5.931 ( -2.392 0.000 -2.884) 3.747 5.964 ( 1.507 0.000 -3.155) 3.497 5.994 ( -0.248 0.000 -1.695) 1.713 6.063 ( 2.370 0.000 -2.904) 3.748 6.142 ( 0.045 0.000 3.579) 3.579 6.165 ( -4.239 0.000 0.498) 4.268 6.182 ( -1.511 0.000 -1.353) 2.028 6.232 ( -3.026 0.000 -2.960) 4.233 6.317 ( -3.844 0.000 -1.760) 4.228 6.333 ( -1.134 0.000 1.663) 2.013 6.438 ( -2.213 0.000 -5.648) 6.066 6.475 ( -3.172 0.000 -0.481) 3.208 6.520 ( -1.499 0.000 -4.453) 4.699 6.623 ( -3.231 0.000 -5.509) 6.386 6.664 ( 4.996 0.000 -7.979) 9.414 6.862 ( 0.833 0.000 -5.031) 5.100 7.120 ( -1.490 0.000 -0.513) 1.576 7.177 ( -0.372 0.000 -0.680) 0.776 7.198 ( -2.086 0.000 -4.514) 4.973 7.229 ( 0.814 0.000 -1.428) 1.644 9.667 ( -0.487 0.000 -0.391) 0.624 9.678 ( -0.271 0.000 -0.370) 0.459 9.946 ( -0.555 0.000 -1.772) 1.857 10.054 ( -4.186 0.000 -3.567) 5.500 10.100 ( -2.635 0.000 -3.336) 4.251 10.151 ( -2.564 0.000 -4.188) 4.911 10.805 ( -0.417 0.000 -2.056) 2.097 10.823 ( 0.762 0.000 -3.193) 3.283 11.003 ( -1.672 0.000 -1.364) 2.157 11.023 ( -2.419 0.000 -1.594) 2.897 11.357 ( 2.665 0.000 -0.390) 2.693 11.460 ( -0.130 0.000 -0.123) 0.179 11.562 ( 0.704 0.000 0.698) 0.992 11.671 ( 1.123 0.000 3.893) 4.052 11.688 ( 0.368 0.000 0.399) 0.543 11.774 ( -3.810 0.000 5.588) 6.763 13.970 ( -0.411 0.000 -0.598) 0.726 13.993 ( -0.003 0.000 -0.581) 0.581 14.329 ( -0.048 0.000 -0.608) 0.610 14.346 ( -0.221 0.000 -0.417) 0.472 ======================= Grid point 3 (4/58) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( 8.144 0.000 -1.257) 8.240 1.894 ( 13.299 0.000 3.739) 13.815 1.929 ( 18.763 0.000 -0.037) 18.763 2.058 ( 21.996 0.000 19.868) 29.640 2.120 ( 3.250 0.000 -8.745) 9.329 2.219 ( 3.648 0.000 -1.322) 3.881 2.247 ( -13.362 0.000 -9.668) 16.493 2.400 ( 17.570 0.000 -12.018) 21.287 2.472 ( 3.219 0.000 7.245) 7.927 2.567 ( -1.899 0.000 -2.261) 2.953 2.571 ( 1.685 0.000 5.569) 5.819 2.622 ( -14.404 0.000 -19.936) 24.595 2.649 ( -2.765 0.000 -0.193) 2.772 2.761 ( 1.476 0.000 -0.112) 1.481 2.763 ( -7.941 0.000 -1.010) 8.005 2.898 ( 1.729 0.000 -5.714) 5.970 2.901 ( 11.535 0.000 4.399) 12.345 2.975 ( -10.130 0.000 9.784) 14.084 2.976 ( 16.424 0.000 2.835) 16.667 3.080 ( -0.249 0.000 3.181) 3.190 3.142 ( -7.348 0.000 -1.373) 7.475 3.206 ( -6.290 0.000 3.096) 7.011 3.212 ( -7.988 0.000 0.640) 8.013 3.248 ( 3.031 0.000 11.186) 11.589 3.355 ( 1.708 0.000 -4.887) 5.177 3.374 ( -2.245 0.000 -3.332) 4.018 3.376 ( 0.735 0.000 -12.558) 12.580 3.393 ( -0.099 0.000 1.566) 1.569 3.485 ( -1.000 0.000 3.126) 3.282 3.539 ( 0.618 0.000 3.840) 3.890 3.539 ( -8.612 0.000 0.458) 8.624 3.571 ( -12.621 0.000 4.660) 13.454 3.583 ( -4.442 0.000 6.640) 7.989 3.722 ( -1.066 0.000 2.033) 2.295 3.786 ( 2.336 0.000 2.292) 3.273 3.818 ( 2.429 0.000 4.304) 4.942 3.854 ( 0.589 0.000 3.194) 3.248 3.969 ( -4.373 0.000 -2.578) 5.076 3.975 ( -4.543 0.000 -1.407) 4.756 4.143 ( -0.025 0.000 0.624) 0.624 4.195 ( 2.823 0.000 -1.069) 3.018 4.233 ( 1.861 0.000 3.783) 4.216 4.384 ( 7.192 0.000 7.866) 10.658 4.439 ( 4.987 0.000 8.368) 9.742 4.447 ( -0.420 0.000 5.931) 5.946 4.509 ( -0.232 0.000 -7.722) 7.726 4.683 ( -5.421 0.000 0.775) 5.476 4.714 ( 4.642 0.000 5.350) 7.083 4.914 ( 6.461 0.000 9.666) 11.627 5.003 ( 5.920 0.000 7.104) 9.247 5.068 ( -2.621 0.000 -8.171) 8.581 5.075 ( 0.477 0.000 -3.222) 3.257 5.110 ( 1.062 0.000 0.216) 1.084 5.191 ( 2.096 0.000 2.233) 3.062 5.192 ( 0.629 0.000 -2.475) 2.554 5.233 ( -2.112 0.000 -1.288) 2.473 5.269 ( -3.585 0.000 -4.867) 6.045 5.337 ( 0.326 0.000 4.385) 4.397 5.353 ( 6.415 0.000 -0.897) 6.478 5.392 ( -3.004 0.000 -0.469) 3.040 5.418 ( -3.990 0.000 -0.479) 4.019 5.446 ( -5.294 0.000 4.791) 7.140 5.496 ( -6.228 0.000 -7.241) 9.551 5.526 ( -0.848 0.000 -1.632) 1.839 5.680 ( 5.047 0.000 8.046) 9.498 5.717 ( -0.525 0.000 -1.664) 1.745 5.828 ( -1.095 0.000 -3.470) 3.638 5.840 ( -3.543 0.000 -6.447) 7.356 5.923 ( 6.722 0.000 -1.570) 6.903 5.980 ( 1.118 0.000 -0.563) 1.252 6.036 ( 3.739 0.000 -0.870) 3.839 6.062 ( -6.046 0.000 0.247) 6.051 6.105 ( -2.243 0.000 -0.343) 2.269 6.121 ( 5.748 0.000 -3.839) 6.912 6.183 ( 0.077 0.000 -0.312) 0.321 6.203 ( 1.583 0.000 -1.312) 2.056 6.215 ( -5.921 0.000 2.277) 6.344 6.305 ( -2.452 0.000 0.263) 2.466 6.374 ( -0.712 0.000 -2.581) 2.677 6.416 ( -1.485 0.000 -1.481) 2.098 6.451 ( -1.677 0.000 -2.164) 2.738 6.531 ( -2.156 0.000 -1.836) 2.832 6.721 ( 3.725 0.000 -2.238) 4.346 6.824 ( -1.572 0.000 -1.592) 2.237 7.097 ( -0.650 0.000 0.269) 0.703 7.137 ( -0.964 0.000 -2.313) 2.506 7.167 ( -0.187 0.000 -0.285) 0.341 7.233 ( 0.398 0.000 -0.644) 0.757 9.657 ( -0.154 0.000 -0.285) 0.324 9.672 ( -0.094 0.000 -0.273) 0.289 9.930 ( 0.184 0.000 -0.702) 0.726 9.969 ( -2.032 0.000 -1.585) 2.577 10.043 ( -1.095 0.000 -1.152) 1.589 10.084 ( -1.183 0.000 -1.998) 2.322 10.784 ( -0.171 0.000 -1.074) 1.088 10.813 ( 0.209 0.000 -1.543) 1.557 10.965 ( -0.979 0.000 -0.545) 1.120 10.975 ( -1.208 0.000 -0.584) 1.342 11.405 ( 2.230 0.000 -0.413) 2.267 11.450 ( -0.964 0.000 0.429) 1.055 11.579 ( 0.355 0.000 0.517) 0.627 11.688 ( -0.193 0.000 0.022) 0.195 11.714 ( 0.725 0.000 1.479) 1.647 11.748 ( -1.401 0.000 1.507) 2.058 13.960 ( -0.158 0.000 -0.274) 0.316 13.989 ( -0.012 0.000 -0.255) 0.256 14.325 ( -0.019 0.000 -0.270) 0.271 14.340 ( -0.096 0.000 -0.180) 0.204 ======================= Grid point 7 (5/58) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 0.000 27.461 0.000) 27.461 0.705 ( 0.000 36.504 0.000) 36.504 0.953 ( 0.000 48.483 0.000) 48.483 1.036 ( 0.000 -24.420 0.000) 24.420 1.382 ( 0.000 -34.177 0.000) 34.177 1.837 ( 0.000 -42.761 0.000) 42.761 1.860 ( 0.000 18.109 0.000) 18.109 2.192 ( 0.000 -16.264 0.000) 16.264 2.347 ( 0.000 2.980 0.000) 2.980 2.396 ( 0.000 1.267 0.000) 1.267 2.476 ( 0.000 11.913 0.000) 11.913 2.647 ( 0.000 17.828 0.000) 17.828 2.679 ( 0.000 -0.487 0.000) 0.487 2.738 ( 0.000 -1.660 0.000) 1.660 2.785 ( 0.000 1.304 0.000) 1.304 2.896 ( 0.000 -2.843 0.000) 2.843 2.946 ( 0.000 -0.443 0.000) 0.443 2.997 ( 0.000 -2.343 0.000) 2.343 3.009 ( 0.000 0.260 0.000) 0.260 3.062 ( 0.000 -5.734 0.000) 5.734 3.089 ( 0.000 0.728 0.000) 0.728 3.196 ( 0.000 -11.144 0.000) 11.144 3.250 ( 0.000 5.206 0.000) 5.206 3.391 ( 0.000 -6.021 0.000) 6.021 3.459 ( 0.000 15.770 0.000) 15.770 3.498 ( 0.000 3.531 0.000) 3.531 3.522 ( 0.000 3.869 0.000) 3.869 3.595 ( 0.000 -2.448 0.000) 2.448 3.604 ( 0.000 4.348 0.000) 4.348 3.640 ( 0.000 7.760 0.000) 7.760 3.688 ( 0.000 -3.454 0.000) 3.454 3.736 ( 0.000 -0.592 0.000) 0.592 3.738 ( 0.000 -0.345 0.000) 0.345 3.790 ( 0.000 0.460 0.000) 0.460 3.835 ( 0.000 -7.184 0.000) 7.184 3.896 ( 0.000 -8.018 0.000) 8.018 4.037 ( 0.000 0.801 0.000) 0.801 4.072 ( 0.000 -2.567 0.000) 2.567 4.130 ( 0.000 1.417 0.000) 1.417 4.143 ( 0.000 0.125 0.000) 0.125 4.269 ( 0.000 2.247 0.000) 2.247 4.288 ( 0.000 -2.406 0.000) 2.406 4.298 ( 0.000 0.877 0.000) 0.877 4.334 ( 0.000 -1.383 0.000) 1.383 4.373 ( 0.000 4.539 0.000) 4.539 4.470 ( 0.000 -2.000 0.000) 2.000 4.536 ( 0.000 5.033 0.000) 5.033 4.626 ( 0.000 -4.335 0.000) 4.335 4.629 ( 0.000 8.996 0.000) 8.996 4.747 ( 0.000 -2.409 0.000) 2.409 4.765 ( 0.000 -4.581 0.000) 4.581 4.767 ( 0.000 4.192 0.000) 4.192 4.785 ( 0.000 -5.089 0.000) 5.089 4.857 ( 0.000 0.337 0.000) 0.337 4.888 ( 0.000 -2.663 0.000) 2.663 4.896 ( 0.000 0.082 0.000) 0.082 5.142 ( 0.000 -0.798 0.000) 0.798 5.163 ( 0.000 -2.037 0.000) 2.037 5.254 ( 0.000 1.256 0.000) 1.256 5.264 ( 0.000 0.527 0.000) 0.527 5.593 ( 0.000 1.712 0.000) 1.712 5.615 ( 0.000 -0.064 0.000) 0.064 5.781 ( 0.000 5.100 0.000) 5.100 5.820 ( 0.000 0.840 0.000) 0.840 5.880 ( 0.000 -2.307 0.000) 2.307 5.906 ( 0.000 -4.004 0.000) 4.004 5.980 ( 0.000 1.432 0.000) 1.432 5.996 ( 0.000 0.522 0.000) 0.522 6.016 ( 0.000 -1.205 0.000) 1.205 6.036 ( 0.000 -2.041 0.000) 2.041 6.101 ( 0.000 1.842 0.000) 1.842 6.123 ( 0.000 -0.300 0.000) 0.300 6.175 ( 0.000 1.024 0.000) 1.024 6.211 ( 0.000 -2.698 0.000) 2.698 6.259 ( 0.000 3.241 0.000) 3.241 6.307 ( 0.000 -0.631 0.000) 0.631 6.411 ( 0.000 1.160 0.000) 1.160 6.422 ( 0.000 -0.019 0.000) 0.019 6.463 ( 0.000 -0.333 0.000) 0.333 6.473 ( 0.000 -1.000 0.000) 1.000 6.618 ( 0.000 2.085 0.000) 2.085 6.679 ( 0.000 -3.913 0.000) 3.913 6.762 ( 0.000 1.719 0.000) 1.719 6.781 ( 0.000 0.130 0.000) 0.130 7.208 ( 0.000 0.276 0.000) 0.276 7.214 ( 0.000 -0.295 0.000) 0.295 7.310 ( 0.000 0.710 0.000) 0.710 7.326 ( 0.000 -0.757 0.000) 0.757 9.684 ( 0.000 0.126 0.000) 0.126 9.687 ( 0.000 -0.127 0.000) 0.127 10.224 ( 0.000 0.810 0.000) 0.810 10.229 ( 0.000 0.211 0.000) 0.211 10.240 ( 0.000 -0.147 0.000) 0.147 10.251 ( 0.000 -1.129 0.000) 1.129 10.826 ( 0.000 1.925 0.000) 1.925 10.853 ( 0.000 -0.672 0.000) 0.672 11.063 ( 0.000 0.007 0.000) 0.007 11.080 ( 0.000 -1.725 0.000) 1.725 11.322 ( 0.000 2.261 0.000) 2.261 11.366 ( 0.000 -1.857 0.000) 1.857 11.530 ( 0.000 1.499 0.000) 1.499 11.580 ( 0.000 -3.036 0.000) 3.036 11.598 ( 0.000 2.698 0.000) 2.698 11.634 ( 0.000 -0.844 0.000) 0.844 13.993 ( 0.000 0.124 0.000) 0.124 13.995 ( 0.000 -0.129 0.000) 0.129 14.343 ( 0.000 0.548 0.000) 0.548 14.355 ( 0.000 -0.541 0.000) 0.541 ======================= Grid point 8 (6/58) ======================= q-point: ( 0.14 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 16.063 16.519 7.618) 24.268 0.915 ( 31.894 15.802 -8.008) 36.484 1.174 ( 8.438 -23.913 -5.281) 25.902 1.313 ( 13.279 -26.109 -10.034) 30.963 1.516 ( 27.821 35.592 24.083) 51.194 1.928 ( 8.724 16.335 -6.176) 19.521 2.191 ( 17.627 -29.182 14.799) 37.166 2.228 ( 5.877 -14.490 -6.080) 16.776 2.373 ( -1.130 8.092 1.324) 8.277 2.450 ( 3.736 4.217 3.724) 6.754 2.480 ( -1.721 2.577 -4.838) 5.745 2.545 ( 3.882 4.693 4.814) 7.763 2.668 ( -4.067 1.232 -3.035) 5.222 2.720 ( 0.704 4.126 -5.836) 7.181 2.807 ( 2.408 -0.222 -0.837) 2.559 2.845 ( -4.258 1.826 -0.906) 4.721 2.901 ( -3.918 -7.686 -7.688) 11.556 2.934 ( 0.948 -4.760 -0.769) 4.914 3.061 ( 1.293 -3.060 -1.445) 3.622 3.095 ( 4.428 -4.524 -0.303) 6.337 3.173 ( 3.297 0.991 7.024) 7.823 3.194 ( -0.631 1.364 -1.197) 1.921 3.277 ( -7.557 0.097 -0.862) 7.606 3.341 ( -3.178 0.085 -1.281) 3.427 3.410 ( 2.749 0.031 1.023) 2.933 3.458 ( 0.574 0.407 3.145) 3.223 3.500 ( -3.738 1.712 -0.980) 4.226 3.539 ( -5.646 0.589 4.168) 7.042 3.617 ( -6.547 3.359 0.380) 7.369 3.637 ( -0.505 5.958 2.706) 6.563 3.686 ( -0.046 1.167 -2.343) 2.618 3.707 ( -2.177 0.485 3.258) 3.948 3.761 ( -2.845 -1.403 0.273) 3.184 3.768 ( 0.555 -4.060 0.917) 4.199 3.858 ( -1.892 -0.081 1.834) 2.636 3.906 ( 0.111 -3.145 4.403) 5.412 3.972 ( -7.749 2.206 4.776) 9.366 4.030 ( -6.638 2.221 6.131) 9.305 4.054 ( -6.607 -1.045 5.630) 8.743 4.136 ( -6.380 -2.521 7.287) 10.008 4.200 ( -3.400 3.635 2.125) 5.412 4.247 ( -2.506 2.530 2.188) 4.180 4.306 ( -1.718 -2.683 -2.027) 3.776 4.316 ( -2.173 -1.348 1.600) 3.017 4.399 ( 2.771 -1.583 0.405) 3.217 4.411 ( -1.996 -1.679 -3.723) 4.546 4.523 ( 1.071 7.357 5.925) 9.506 4.636 ( -0.902 -3.132 1.488) 3.583 4.703 ( 1.915 3.484 7.145) 8.177 4.780 ( 3.314 -2.749 2.587) 5.023 4.799 ( 3.802 0.614 6.219) 7.315 4.877 ( 5.051 -0.049 8.563) 9.942 4.915 ( 4.342 -0.592 4.249) 6.104 4.929 ( 5.417 -3.780 6.817) 9.492 4.982 ( 6.175 -0.412 3.086) 6.915 5.032 ( 8.718 -3.361 4.627) 10.426 5.217 ( 7.066 1.022 -4.111) 8.239 5.259 ( 9.355 -1.412 -3.300) 10.020 5.291 ( 3.993 1.238 -3.224) 5.280 5.325 ( 6.044 -1.267 -2.268) 6.578 5.524 ( -4.570 2.956 -1.694) 5.700 5.571 ( -3.396 -0.029 -0.407) 3.421 5.715 ( -5.100 3.492 -0.769) 6.229 5.756 ( -6.181 6.127 -1.740) 8.876 5.831 ( -4.882 -4.024 -2.990) 6.998 5.863 ( 0.725 -0.175 -3.021) 3.112 5.936 ( -1.324 1.012 -2.772) 3.234 5.975 ( -3.105 -1.729 -1.568) 3.885 5.985 ( -1.699 0.686 -1.381) 2.294 6.016 ( -2.115 -1.192 -0.137) 2.432 6.055 ( -1.981 1.968 -2.278) 3.604 6.099 ( -3.172 -1.923 -2.443) 4.441 6.135 ( -0.760 3.542 0.260) 3.632 6.191 ( -0.886 -1.584 1.352) 2.263 6.258 ( -3.222 2.927 -0.334) 4.366 6.302 ( -1.363 -1.489 0.637) 2.117 6.362 ( -2.883 0.862 1.710) 3.461 6.379 ( -1.952 -0.231 0.976) 2.194 6.488 ( 1.188 0.977 -3.206) 3.556 6.523 ( 0.112 -2.106 -3.140) 3.782 6.591 ( -0.126 2.160 -3.852) 4.418 6.644 ( -0.229 -3.171 -5.999) 6.789 6.739 ( -0.124 1.750 -6.400) 6.636 6.789 ( 4.245 -4.095 -7.404) 9.467 7.196 ( -0.043 0.731 -2.703) 2.800 7.210 ( -0.270 -0.188 -2.723) 2.743 7.233 ( -2.974 2.820 -1.902) 4.518 7.266 ( -2.161 -0.695 -3.617) 4.271 9.680 ( -0.508 0.085 0.175) 0.544 9.683 ( -0.264 -0.192 -0.123) 0.349 10.062 ( -5.363 6.086 -3.551) 8.855 10.145 ( -5.093 -2.732 -3.895) 6.970 10.197 ( -2.004 1.056 -3.854) 4.470 10.218 ( -1.905 -1.054 -3.357) 4.001 10.826 ( 0.680 1.471 -1.845) 2.456 10.843 ( -0.118 -0.230 -2.613) 2.625 11.043 ( -0.932 0.625 -0.918) 1.449 11.065 ( -1.407 -1.344 -1.063) 2.218 11.340 ( 1.760 2.598 -0.351) 3.158 11.408 ( 1.528 -4.293 -0.822) 4.630 11.566 ( 0.019 1.234 1.106) 1.657 11.602 ( 0.077 -2.387 3.536) 4.267 11.668 ( 2.300 1.455 4.113) 4.932 11.718 ( 0.962 -4.284 9.384) 10.360 13.986 ( -0.328 0.294 -0.461) 0.637 13.993 ( -0.078 -0.331 -0.460) 0.572 14.340 ( -0.093 0.494 -0.466) 0.685 14.350 ( -0.198 -0.413 -0.415) 0.618 ======================= Grid point 9 (7/58) ======================= q-point: ( 0.29 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 23.742 -3.070 15.911) 28.745 1.361 ( 14.493 -13.098 4.471) 20.040 1.522 ( 33.168 7.276 -6.988) 34.669 1.707 ( 27.768 -11.731 -10.757) 32.006 2.043 ( 6.309 16.119 -8.907) 19.467 2.204 ( 17.784 18.175 14.518) 29.281 2.287 ( 8.200 6.390 -9.166) 13.860 2.338 ( 7.399 -1.090 -8.054) 10.990 2.445 ( 3.566 -1.047 1.714) 4.092 2.524 ( -4.931 1.259 2.366) 5.613 2.580 ( 4.241 0.886 3.371) 5.490 2.608 ( -1.117 -2.723 1.207) 3.181 2.675 ( 0.453 -5.452 2.081) 5.853 2.730 ( 6.237 -11.349 6.817) 14.634 2.791 ( 2.821 2.988 -4.416) 6.032 2.823 ( 1.100 2.551 -2.981) 4.074 2.856 ( -2.338 -5.450 -1.128) 6.037 2.908 ( 2.017 -3.253 -7.918) 8.794 3.052 ( -2.113 -1.175 -3.576) 4.316 3.084 ( -0.138 -4.868 -2.947) 5.692 3.115 ( 4.337 3.710 0.078) 5.708 3.194 ( 1.102 -3.468 -0.726) 3.710 3.269 ( -7.519 1.370 3.556) 8.430 3.330 ( -9.227 -2.458 4.550) 10.578 3.345 ( 1.025 2.978 1.165) 3.358 3.429 ( -2.809 -4.178 2.585) 5.659 3.443 ( -4.526 0.706 2.107) 5.042 3.476 ( -2.531 -1.506 -4.325) 5.233 3.539 ( -3.518 2.349 2.222) 4.778 3.583 ( -8.693 -0.442 4.087) 9.616 3.604 ( -8.194 -1.277 9.420) 12.551 3.616 ( -10.792 -0.874 6.702) 12.734 3.712 ( -3.146 4.635 4.635) 7.271 3.765 ( -3.117 -2.587 6.549) 7.701 3.786 ( -3.695 0.849 4.148) 5.620 3.855 ( 2.766 -4.040 1.840) 5.230 3.884 ( -9.820 4.709 2.972) 11.289 3.957 ( -7.384 -2.009 5.803) 9.604 4.049 ( 0.125 6.363 5.439) 8.371 4.126 ( -1.123 0.271 0.920) 1.477 4.141 ( -3.539 -0.844 2.797) 4.589 4.165 ( -2.341 -2.012 4.266) 5.266 4.301 ( 5.161 6.269 -0.653) 8.147 4.400 ( 3.206 6.130 1.070) 7.000 4.443 ( 6.157 -5.729 4.618) 9.595 4.488 ( 2.521 -0.058 -0.147) 2.526 4.594 ( -0.228 -2.288 8.723) 9.021 4.617 ( -1.726 -1.685 3.346) 4.124 4.789 ( 3.472 8.537 8.336) 12.426 4.895 ( 5.243 6.402 7.149) 10.936 4.970 ( 3.291 -8.083 4.862) 9.990 5.039 ( 4.867 -5.860 6.110) 9.765 5.052 ( 6.633 -1.024 4.505) 8.083 5.089 ( 5.501 -4.731 3.045) 7.869 5.147 ( 6.366 3.164 2.961) 7.700 5.202 ( 3.874 -0.904 -0.827) 4.063 5.253 ( -0.934 0.693 -2.085) 2.387 5.285 ( -0.186 0.822 -2.481) 2.620 5.373 ( 0.603 -0.034 -1.428) 1.550 5.413 ( 1.663 1.261 -1.808) 2.761 5.421 ( -1.332 -2.681 -2.943) 4.198 5.505 ( -2.437 -4.112 -3.939) 6.194 5.617 ( -4.461 3.143 0.413) 5.472 5.647 ( -3.632 4.702 1.576) 6.147 5.716 ( -2.454 2.083 -4.332) 5.397 5.832 ( -1.456 -2.069 -4.058) 4.782 5.862 ( -1.930 -0.596 -3.028) 3.640 5.890 ( -3.074 -0.701 -5.431) 6.280 5.933 ( -1.075 2.944 -4.110) 5.169 5.964 ( 0.213 -0.279 -3.246) 3.265 6.011 ( 0.545 1.553 -2.666) 3.133 6.044 ( 1.474 -1.649 -2.417) 3.276 6.144 ( -2.603 -0.221 0.695) 2.703 6.152 ( -2.431 -0.178 0.870) 2.589 6.206 ( -1.059 1.166 -0.592) 1.682 6.224 ( -2.831 -0.556 -2.646) 3.915 6.327 ( -3.191 0.798 -0.834) 3.393 6.338 ( -2.754 0.134 1.336) 3.063 6.430 ( -2.611 -0.147 -4.963) 5.610 6.448 ( -3.305 -1.682 -2.186) 4.305 6.557 ( -0.767 2.673 -4.137) 4.985 6.603 ( -0.881 -1.882 -5.205) 5.605 6.707 ( 2.906 4.158 -6.321) 8.105 6.803 ( 1.834 -5.136 -4.642) 7.161 7.143 ( -1.847 1.716 -2.509) 3.556 7.170 ( -1.521 -0.979 -2.912) 3.428 7.202 ( -0.679 0.745 -1.907) 2.157 7.220 ( 0.214 -0.859 -1.264) 1.543 9.669 ( -0.367 0.246 -0.488) 0.658 9.675 ( -0.249 -0.300 -0.484) 0.621 9.976 ( -1.895 2.708 -2.325) 4.041 10.028 ( -3.568 -2.366 -3.141) 5.310 10.115 ( -2.667 1.269 -3.668) 4.709 10.140 ( -2.589 -1.075 -4.029) 4.909 10.811 ( -0.291 0.571 -2.516) 2.596 10.820 ( 0.310 -0.304 -3.090) 3.121 11.006 ( -1.775 0.398 -1.314) 2.244 11.017 ( -2.184 -0.585 -1.457) 2.690 11.379 ( 2.285 2.177 -0.443) 3.187 11.429 ( 1.020 -2.662 -0.428) 2.883 11.582 ( 0.441 1.946 1.709) 2.627 11.630 ( 0.435 -2.787 2.601) 3.837 11.718 ( 0.218 1.849 2.605) 3.202 11.753 ( -1.819 -1.782 4.469) 5.143 13.975 ( -0.306 0.518 -0.596) 0.847 13.987 ( -0.104 -0.561 -0.587) 0.818 14.334 ( -0.099 0.419 -0.565) 0.711 14.342 ( -0.188 -0.380 -0.472) 0.635 ======================= Grid point 10 (8/58) ======================= q-point: ( 0.43 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( 15.588 -1.223 8.352) 17.727 1.805 ( 16.472 -7.242 11.794) 21.515 2.059 ( 20.036 2.693 -4.542) 20.721 2.071 ( 7.237 10.133 -4.399) 13.206 2.113 ( 15.244 -2.902 -6.014) 16.642 2.228 ( -6.445 -3.315 -9.798) 12.187 2.313 ( -2.871 6.983 2.689) 8.015 2.414 ( 1.282 -2.673 -1.639) 3.388 2.445 ( -4.266 -1.415 -2.743) 5.266 2.484 ( -7.729 -5.325 -4.762) 10.525 2.556 ( -0.005 1.154 -5.833) 5.946 2.599 ( 5.019 -0.496 1.289) 5.205 2.734 ( 1.848 4.791 -4.538) 6.852 2.771 ( -1.716 2.037 3.952) 4.765 2.806 ( -4.437 3.648 -1.635) 5.972 2.893 ( -1.387 -3.189 -1.690) 3.866 2.914 ( 8.391 -1.379 -1.379) 8.614 2.944 ( 6.048 -0.319 4.580) 7.593 3.033 ( 2.083 4.275 2.348) 5.304 3.077 ( -3.659 -0.363 3.058) 4.782 3.109 ( -1.768 -2.958 -2.018) 3.993 3.130 ( -3.337 -2.063 -1.419) 4.171 3.212 ( -1.999 -1.741 1.567) 3.079 3.260 ( -8.666 1.180 4.156) 9.683 3.267 ( 0.868 -4.900 5.207) 7.203 3.318 ( -5.962 -1.697 0.173) 6.202 3.429 ( -0.162 3.019 0.135) 3.026 3.459 ( 3.823 2.118 -1.647) 4.671 3.492 ( -0.943 1.024 5.996) 6.156 3.513 ( -0.307 -1.350 4.511) 4.719 3.568 ( -1.624 -0.919 7.665) 7.889 3.576 ( -4.857 -0.965 5.306) 7.258 3.662 ( -5.804 6.857 -6.287) 10.965 3.721 ( -1.452 2.240 2.811) 3.877 3.775 ( 2.098 -3.265 3.367) 5.138 3.817 ( 0.464 0.279 3.756) 3.795 3.838 ( -0.879 -0.485 -2.175) 2.396 3.924 ( -4.411 -2.888 -1.959) 5.625 4.038 ( -3.819 5.127 3.256) 7.175 4.115 ( 1.085 -0.622 0.582) 1.380 4.152 ( 1.070 -5.386 4.011) 6.800 4.175 ( 0.758 -3.583 1.176) 3.847 4.373 ( 1.192 1.512 -0.489) 1.987 4.455 ( -1.688 -5.163 -9.455) 10.904 4.492 ( 3.117 4.995 5.632) 8.147 4.556 ( 2.946 3.071 5.931) 7.300 4.626 ( -1.682 2.580 5.488) 6.293 4.770 ( 5.928 -4.137 7.521) 10.432 4.925 ( 1.848 3.381 5.078) 6.374 4.972 ( -3.643 -3.833 -0.992) 5.380 5.011 ( 0.934 2.606 0.115) 2.771 5.094 ( 3.121 0.180 -6.667) 7.364 5.131 ( 3.774 -0.145 -1.137) 3.944 5.140 ( 1.467 -3.991 -0.243) 4.259 5.226 ( -1.031 2.406 3.680) 4.516 5.252 ( 1.727 1.218 1.016) 2.345 5.290 ( 0.966 -1.578 2.284) 2.939 5.309 ( 2.712 -2.575 1.413) 3.997 5.348 ( -4.463 -0.493 -4.685) 6.490 5.379 ( -0.999 -0.330 1.527) 1.855 5.394 ( 1.661 2.223 1.026) 2.958 5.447 ( -1.427 -1.485 3.455) 4.023 5.519 ( -4.335 4.365 -2.936) 6.816 5.569 ( -2.594 -0.273 -1.758) 3.145 5.695 ( 0.863 2.234 1.621) 2.891 5.757 ( -1.999 3.324 -2.951) 4.873 5.772 ( -3.636 -5.248 -5.296) 8.295 5.811 ( -1.122 -1.777 -2.856) 3.546 5.948 ( 4.183 2.542 -1.727) 5.191 6.002 ( 1.314 -1.709 0.367) 2.187 6.042 ( 2.236 1.815 -3.255) 4.346 6.066 ( -0.669 1.348 1.900) 2.424 6.098 ( 3.729 -0.323 -2.549) 4.529 6.134 ( -0.997 -0.264 0.644) 1.216 6.169 ( -0.692 -0.867 0.189) 1.126 6.179 ( -1.969 -0.482 -0.718) 2.151 6.258 ( -1.939 2.412 -0.561) 3.145 6.293 ( -2.315 -1.131 0.038) 2.577 6.355 ( -1.188 -1.216 -3.282) 3.696 6.367 ( -3.052 -2.099 -1.114) 3.869 6.509 ( -0.893 2.983 -1.907) 3.652 6.538 ( -1.557 0.016 -1.809) 2.387 6.737 ( 2.410 1.929 -1.976) 3.665 6.791 ( -0.369 -3.057 -1.616) 3.477 7.104 ( -0.767 0.729 -0.489) 1.166 7.122 ( -0.881 -1.057 -1.589) 2.102 7.188 ( -0.096 1.642 -0.523) 1.726 7.218 ( 0.221 -1.388 -0.580) 1.520 9.661 ( -0.124 0.337 -0.299) 0.467 9.668 ( -0.093 -0.347 -0.292) 0.463 9.941 ( -0.381 0.949 -0.849) 1.329 9.960 ( -1.474 -0.889 -1.272) 2.140 10.054 ( -1.159 1.003 -1.462) 2.118 10.074 ( -1.190 -0.964 -1.862) 2.411 10.791 ( -0.099 0.676 -1.210) 1.389 10.805 ( 0.091 -0.691 -1.446) 1.605 10.967 ( -1.026 0.198 -0.547) 1.179 10.972 ( -1.143 -0.273 -0.570) 1.306 11.415 ( 1.482 0.970 -0.305) 1.797 11.437 ( -0.079 -1.151 0.079) 1.156 11.602 ( 0.315 2.193 0.833) 2.366 11.652 ( 0.219 -2.705 0.853) 2.844 11.731 ( -0.006 0.914 0.923) 1.299 11.744 ( -0.953 -0.436 1.231) 1.617 13.967 ( -0.122 0.655 -0.270) 0.719 13.981 ( -0.049 -0.699 -0.261) 0.748 14.329 ( -0.040 0.378 -0.248) 0.454 14.337 ( -0.078 -0.351 -0.203) 0.413 ======================= Grid point 21 (9/58) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( -9.573 0.000 33.875) 35.202 0.650 ( 8.338 0.000 33.912) 34.922 0.963 ( 2.697 0.000 49.346) 49.419 1.534 ( -10.181 0.000 11.356) 15.252 1.619 ( -10.365 0.000 7.931) 13.051 1.882 ( -8.831 0.000 -4.512) 9.916 1.911 ( -11.698 0.000 -9.948) 15.355 2.356 ( 2.353 0.000 0.773) 2.477 2.389 ( 5.984 0.000 7.799) 9.830 2.489 ( -7.294 0.000 1.948) 7.549 2.502 ( 4.673 0.000 5.402) 7.143 2.533 ( -6.685 0.000 1.983) 6.973 2.732 ( -3.214 0.000 -0.082) 3.215 2.789 ( 8.511 0.000 18.075) 19.978 2.798 ( -0.092 0.000 2.860) 2.862 2.913 ( -3.935 0.000 -2.544) 4.686 2.942 ( 2.494 0.000 5.663) 6.188 2.966 ( -2.860 0.000 -7.378) 7.913 3.020 ( 3.089 0.000 -4.250) 5.254 3.048 ( -0.980 0.000 1.300) 1.628 3.078 ( -1.924 0.000 -6.720) 6.990 3.211 ( -2.177 0.000 -3.589) 4.198 3.252 ( 4.131 0.000 -4.485) 6.097 3.342 ( 5.641 0.000 9.780) 11.290 3.372 ( 0.467 0.000 -1.025) 1.126 3.466 ( 2.375 0.000 1.267) 2.692 3.493 ( 4.742 0.000 -0.304) 4.752 3.543 ( -1.902 0.000 1.106) 2.200 3.592 ( 2.071 0.000 2.263) 3.067 3.695 ( 1.775 0.000 -4.532) 4.867 3.701 ( 1.233 0.000 2.164) 2.491 3.726 ( -2.909 0.000 -0.200) 2.916 3.729 ( 0.800 0.000 -1.465) 1.669 3.783 ( 4.510 0.000 -2.034) 4.948 3.875 ( 2.916 0.000 -8.574) 9.057 3.921 ( 2.556 0.000 -2.736) 3.744 4.013 ( 6.942 0.000 -3.126) 7.614 4.025 ( 5.929 0.000 -5.894) 8.360 4.100 ( -1.854 0.000 1.394) 2.319 4.136 ( 8.056 0.000 -3.888) 8.945 4.239 ( -3.904 0.000 -0.236) 3.911 4.280 ( 7.646 0.000 -0.777) 7.685 4.288 ( 6.911 0.000 1.568) 7.087 4.300 ( 3.510 0.000 -8.329) 9.038 4.339 ( -1.741 0.000 1.378) 2.220 4.395 ( 1.504 0.000 -1.061) 1.841 4.460 ( -1.848 0.000 -0.967) 2.086 4.730 ( -1.396 0.000 0.278) 1.423 4.735 ( 3.172 0.000 0.997) 3.325 4.754 ( 5.893 0.000 6.351) 8.664 4.803 ( 1.932 0.000 3.599) 4.085 4.841 ( 5.404 0.000 8.803) 10.329 4.903 ( 1.732 0.000 6.046) 6.289 4.964 ( 5.190 0.000 7.742) 9.321 4.968 ( 1.302 0.000 6.031) 6.170 5.020 ( 6.640 0.000 9.802) 11.839 5.176 ( -4.506 0.000 -4.053) 6.061 5.216 ( -4.213 0.000 3.281) 5.340 5.252 ( -8.156 0.000 4.064) 9.113 5.356 ( -4.581 0.000 6.612) 8.044 5.567 ( 0.780 0.000 0.364) 0.861 5.571 ( -3.062 0.000 -3.663) 4.774 5.655 ( -0.936 0.000 0.929) 1.319 5.699 ( 0.180 0.000 -3.349) 3.354 5.736 ( -0.809 0.000 -7.230) 7.275 5.872 ( 1.246 0.000 -4.601) 4.766 5.912 ( -1.804 0.000 -4.035) 4.420 5.949 ( 1.019 0.000 -2.672) 2.860 6.020 ( -2.325 0.000 -3.688) 4.359 6.039 ( 3.205 0.000 -0.157) 3.209 6.070 ( 0.493 0.000 0.306) 0.581 6.103 ( -2.246 0.000 -2.395) 3.284 6.152 ( -2.027 0.000 -1.624) 2.597 6.222 ( -1.658 0.000 -1.507) 2.240 6.266 ( 5.964 0.000 -1.514) 6.153 6.306 ( 3.049 0.000 0.652) 3.118 6.325 ( 2.095 0.000 -5.214) 5.620 6.377 ( -0.103 0.000 -5.023) 5.024 6.410 ( 1.165 0.000 -0.471) 1.257 6.501 ( -2.591 0.000 -0.303) 2.608 6.563 ( -4.915 0.000 0.845) 4.987 6.566 ( -2.019 0.000 -2.190) 2.979 6.724 ( -3.765 0.000 -1.859) 4.199 6.740 ( -5.212 0.000 -3.929) 6.527 7.174 ( -0.842 0.000 0.121) 0.851 7.228 ( -1.855 0.000 0.433) 1.905 7.273 ( -2.499 0.000 -2.740) 3.708 7.290 ( -4.401 0.000 -0.860) 4.484 9.723 ( -1.997 0.000 2.783) 3.425 9.934 ( -8.732 0.000 -0.535) 8.748 9.968 ( -0.763 0.000 -1.471) 1.657 10.186 ( -1.567 0.000 -5.172) 5.405 10.276 ( -4.084 0.000 1.992) 4.543 10.300 ( -10.543 0.000 3.062) 10.979 10.787 ( -0.303 0.000 -0.362) 0.472 10.856 ( -2.291 0.000 -0.277) 2.308 11.058 ( -1.182 0.000 -0.062) 1.183 11.094 ( -1.434 0.000 -0.189) 1.447 11.296 ( -0.253 0.000 -0.179) 0.310 11.408 ( 3.902 0.000 -1.690) 4.253 11.519 ( 0.588 0.000 -2.372) 2.444 11.606 ( 2.401 0.000 -2.514) 3.476 11.651 ( 2.117 0.000 4.333) 4.822 11.815 ( 14.816 0.000 0.841) 14.840 14.008 ( -1.169 0.000 1.734) 2.092 14.023 ( -1.398 0.000 1.615) 2.136 14.324 ( 0.057 0.000 -1.334) 1.336 14.347 ( 0.051 0.000 -1.024) 1.025 ======================= Grid point 22 (10/58) ======================= q-point: ( 0.14 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 14.924 0.000 18.747) 23.962 1.221 ( 20.502 0.000 29.511) 35.933 1.534 ( 3.338 0.000 4.894) 5.924 1.558 ( -0.006 0.000 2.536) 2.536 1.679 ( 14.978 0.000 23.674) 28.014 1.710 ( 0.818 0.000 -6.860) 6.909 1.718 ( 5.927 0.000 10.921) 12.426 2.365 ( 0.064 0.000 -5.047) 5.047 2.391 ( -2.260 0.000 -4.162) 4.736 2.441 ( 0.842 0.000 2.288) 2.438 2.566 ( 2.697 0.000 4.551) 5.290 2.639 ( -4.282 0.000 -0.646) 4.331 2.720 ( -4.484 0.000 -8.550) 9.654 2.765 ( 7.398 0.000 8.586) 11.334 2.773 ( -0.840 0.000 -3.542) 3.640 2.853 ( -3.506 0.000 2.620) 4.377 2.933 ( -3.181 0.000 -0.644) 3.245 2.976 ( -1.714 0.000 -7.722) 7.910 3.019 ( 1.483 0.000 1.666) 2.230 3.142 ( 1.011 0.000 3.225) 3.380 3.162 ( -0.543 0.000 0.267) 0.605 3.177 ( 2.535 0.000 4.278) 4.973 3.189 ( 5.455 0.000 -3.319) 6.386 3.366 ( 0.758 0.000 -2.226) 2.352 3.425 ( -1.588 0.000 -6.111) 6.313 3.474 ( -2.359 0.000 -0.720) 2.466 3.505 ( -3.017 0.000 -5.888) 6.616 3.642 ( -2.045 0.000 3.495) 4.050 3.652 ( -4.276 0.000 5.968) 7.342 3.660 ( -0.606 0.000 7.933) 7.957 3.686 ( 4.747 0.000 9.206) 10.357 3.706 ( -2.526 0.000 1.070) 2.743 3.727 ( 4.868 0.000 -5.783) 7.559 3.861 ( 1.982 0.000 4.295) 4.730 3.870 ( 3.751 0.000 3.303) 4.998 3.936 ( -1.156 0.000 -5.583) 5.701 4.023 ( 0.823 0.000 5.258) 5.322 4.024 ( -8.060 0.000 2.082) 8.325 4.127 ( 1.766 0.000 -2.617) 3.157 4.155 ( 0.817 0.000 1.021) 1.308 4.196 ( -3.425 0.000 -1.288) 3.659 4.292 ( -1.304 0.000 3.788) 4.006 4.292 ( 1.567 0.000 0.276) 1.592 4.363 ( -2.522 0.000 3.342) 4.187 4.434 ( 4.351 0.000 0.572) 4.389 4.483 ( 3.023 0.000 0.821) 3.132 4.559 ( 7.286 0.000 10.599) 12.862 4.714 ( -0.747 0.000 5.122) 5.176 4.829 ( 0.125 0.000 4.692) 4.693 4.882 ( 0.206 0.000 6.557) 6.561 4.914 ( 5.033 0.000 4.766) 6.932 4.956 ( 3.902 0.000 -1.009) 4.030 5.005 ( 4.722 0.000 3.739) 6.023 5.089 ( 5.689 0.000 2.710) 6.302 5.104 ( 2.080 0.000 3.012) 3.660 5.133 ( 1.063 0.000 5.416) 5.519 5.205 ( 0.869 0.000 -0.542) 1.024 5.209 ( 6.822 0.000 -1.039) 6.901 5.335 ( 11.066 0.000 8.097) 13.712 5.347 ( -0.254 0.000 4.512) 4.519 5.477 ( -2.559 0.000 -3.776) 4.562 5.524 ( -2.193 0.000 -1.896) 2.899 5.622 ( -2.995 0.000 2.941) 4.198 5.653 ( -2.085 0.000 -2.778) 3.474 5.739 ( 3.192 0.000 -4.852) 5.808 5.780 ( -6.788 0.000 -7.717) 10.278 5.830 ( -0.785 0.000 -8.420) 8.456 5.908 ( -2.987 0.000 -4.660) 5.535 5.937 ( -2.651 0.000 -3.108) 4.085 5.964 ( -5.926 0.000 -5.856) 8.332 6.013 ( -3.733 0.000 -3.001) 4.789 6.042 ( -2.584 0.000 -2.187) 3.385 6.127 ( 1.433 0.000 -1.116) 1.817 6.197 ( -0.994 0.000 -1.100) 1.483 6.235 ( -1.507 0.000 -3.121) 3.465 6.309 ( -4.546 0.000 -1.518) 4.793 6.334 ( -0.882 0.000 -2.875) 3.007 6.375 ( -2.459 0.000 1.663) 2.969 6.399 ( 3.250 0.000 -4.499) 5.550 6.459 ( -0.101 0.000 -8.477) 8.477 6.491 ( -0.873 0.000 -3.097) 3.218 6.526 ( -0.503 0.000 -1.628) 1.704 6.634 ( -3.055 0.000 -2.808) 4.150 6.697 ( 4.360 0.000 -4.052) 5.952 7.149 ( -1.381 0.000 -0.065) 1.382 7.196 ( -1.313 0.000 0.067) 1.315 7.197 ( -2.436 0.000 -3.377) 4.164 7.221 ( -1.669 0.000 -0.483) 1.737 9.704 ( -1.621 0.000 1.968) 2.550 9.773 ( -6.589 0.000 3.565) 7.491 9.936 ( -0.747 0.000 -2.258) 2.378 10.084 ( -3.580 0.000 -5.358) 6.444 10.168 ( -5.743 0.000 2.706) 6.349 10.200 ( -4.731 0.000 0.740) 4.788 10.784 ( 0.450 0.000 -1.055) 1.147 10.808 ( -1.644 0.000 -1.030) 1.940 11.028 ( -1.647 0.000 -0.332) 1.680 11.053 ( -2.155 0.000 -1.021) 2.384 11.308 ( 1.601 0.000 -0.336) 1.636 11.436 ( 1.464 0.000 -1.856) 2.364 11.525 ( 1.662 0.000 -1.979) 2.584 11.641 ( 2.530 0.000 -2.935) 3.874 11.711 ( 0.350 0.000 4.635) 4.649 11.891 ( -2.145 0.000 -0.318) 2.169 13.995 ( -1.420 0.000 1.567) 2.114 14.008 ( -1.106 0.000 1.550) 1.904 14.316 ( 0.223 0.000 -1.469) 1.486 14.339 ( 0.035 0.000 -1.178) 1.179 ======================= Grid point 23 (11/58) ======================= q-point: ( 0.29 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( 25.698 0.000 4.247) 26.047 1.666 ( 6.740 0.000 1.875) 6.996 1.683 ( 11.792 0.000 4.140) 12.497 1.794 ( 13.334 0.000 -1.148) 13.383 1.814 ( 16.208 0.000 -4.811) 16.907 1.882 ( 20.420 0.000 21.402) 29.580 2.240 ( 1.255 0.000 10.126) 10.203 2.311 ( -2.735 0.000 -10.139) 10.501 2.364 ( 6.202 0.000 -8.693) 10.679 2.485 ( -1.324 0.000 -9.580) 9.671 2.524 ( 6.700 0.000 4.522) 8.083 2.598 ( -0.489 0.000 0.206) 0.530 2.700 ( 1.251 0.000 -4.838) 4.997 2.709 ( -4.303 0.000 -1.193) 4.465 2.763 ( -4.578 0.000 -5.367) 7.054 2.821 ( -1.103 0.000 -5.932) 6.033 2.836 ( 5.024 0.000 3.249) 5.983 2.961 ( -3.031 0.000 6.285) 6.978 3.052 ( -0.584 0.000 -5.434) 5.465 3.114 ( -0.773 0.000 0.563) 0.957 3.173 ( 2.310 0.000 1.700) 2.868 3.248 ( -1.118 0.000 -7.731) 7.811 3.253 ( -7.400 0.000 -7.903) 10.827 3.307 ( 0.772 0.000 2.728) 2.835 3.325 ( 0.727 0.000 2.292) 2.405 3.382 ( -1.523 0.000 -2.256) 2.722 3.482 ( 6.640 0.000 4.015) 7.759 3.555 ( -13.351 0.000 6.574) 14.882 3.585 ( -6.551 0.000 2.771) 7.113 3.660 ( -1.086 0.000 2.038) 2.309 3.694 ( -5.399 0.000 -1.320) 5.558 3.708 ( -3.402 0.000 3.623) 4.969 3.781 ( -2.502 0.000 1.914) 3.150 3.825 ( -4.396 0.000 4.250) 6.114 3.887 ( -3.407 0.000 4.278) 5.469 3.982 ( -0.303 0.000 1.339) 1.373 4.002 ( -5.742 0.000 13.146) 14.345 4.050 ( -6.169 0.000 1.996) 6.484 4.122 ( -6.162 0.000 5.163) 8.039 4.153 ( 0.159 0.000 2.227) 2.233 4.172 ( 9.537 0.000 6.288) 11.423 4.269 ( -3.550 0.000 5.190) 6.288 4.295 ( -3.052 0.000 4.170) 5.168 4.426 ( 4.531 0.000 3.274) 5.590 4.489 ( -1.451 0.000 1.834) 2.339 4.537 ( -1.023 0.000 5.533) 5.626 4.689 ( 1.266 0.000 2.422) 2.733 4.788 ( -0.643 0.000 1.707) 1.824 4.882 ( 8.638 0.000 0.551) 8.656 4.891 ( 1.029 0.000 2.979) 3.151 4.994 ( 1.371 0.000 -6.138) 6.290 5.015 ( 2.605 0.000 -2.699) 3.751 5.080 ( 2.333 0.000 1.115) 2.586 5.159 ( 1.408 0.000 0.854) 1.647 5.191 ( 5.821 0.000 -4.993) 7.669 5.193 ( -0.478 0.000 1.715) 1.781 5.236 ( 3.167 0.000 3.902) 5.025 5.294 ( -0.056 0.000 0.524) 0.527 5.397 ( 0.062 0.000 3.878) 3.878 5.427 ( -0.984 0.000 -3.176) 3.325 5.502 ( 0.449 0.000 -0.938) 1.040 5.511 ( -6.224 0.000 -4.746) 7.827 5.544 ( -4.409 0.000 -4.197) 6.087 5.613 ( -1.538 0.000 6.872) 7.042 5.660 ( 3.345 0.000 4.119) 5.306 5.697 ( -4.075 0.000 -6.882) 7.998 5.746 ( 2.475 0.000 -6.485) 6.942 5.774 ( 0.504 0.000 -6.106) 6.127 5.850 ( -1.985 0.000 -3.550) 4.067 5.936 ( 1.042 0.000 -1.501) 1.827 5.956 ( 2.613 0.000 -0.297) 2.630 5.999 ( 1.186 0.000 -3.555) 3.748 6.119 ( -0.751 0.000 -3.483) 3.563 6.170 ( -0.581 0.000 -0.605) 0.839 6.180 ( -3.871 0.000 0.844) 3.962 6.215 ( -2.053 0.000 2.582) 3.298 6.283 ( -0.866 0.000 -2.282) 2.441 6.353 ( -1.609 0.000 0.410) 1.660 6.357 ( -1.013 0.000 -1.211) 1.579 6.433 ( -1.320 0.000 -3.242) 3.500 6.448 ( -1.155 0.000 -3.283) 3.480 6.561 ( -2.534 0.000 -1.313) 2.854 6.576 ( 6.413 0.000 -0.885) 6.474 6.749 ( 4.100 0.000 -6.014) 7.278 7.128 ( -1.458 0.000 1.071) 1.809 7.134 ( -1.120 0.000 -1.932) 2.233 7.179 ( -0.583 0.000 0.424) 0.721 7.209 ( 0.625 0.000 -0.587) 0.857 9.693 ( -1.267 0.000 2.577) 2.872 9.715 ( -2.425 0.000 3.344) 4.131 9.913 ( 0.216 0.000 -1.501) 1.517 9.989 ( -2.291 0.000 -2.936) 3.724 10.095 ( -3.730 0.000 2.911) 4.732 10.128 ( -3.292 0.000 2.516) 4.143 10.785 ( -0.293 0.000 0.342) 0.450 10.794 ( 1.047 0.000 0.377) 1.113 10.988 ( -1.941 0.000 -0.353) 1.973 11.000 ( -2.093 0.000 -0.902) 2.279 11.349 ( 2.579 0.000 -0.448) 2.618 11.450 ( 1.008 0.000 -1.126) 1.511 11.545 ( 1.746 0.000 -2.227) 2.830 11.651 ( 1.268 0.000 -3.878) 4.080 11.738 ( -0.550 0.000 2.793) 2.847 11.821 ( -4.030 0.000 -0.096) 4.031 13.982 ( -1.117 0.000 1.877) 2.184 14.003 ( -0.672 0.000 1.648) 1.780 14.312 ( 0.480 0.000 -1.156) 1.252 14.332 ( 0.207 0.000 -1.016) 1.037 ======================= Grid point 24 (12/58) ======================= q-point: ( 0.43 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.858 ( 7.860 0.000 5.820) 9.780 1.902 ( 23.901 0.000 -1.386) 23.941 2.011 ( 8.698 0.000 4.817) 9.943 2.024 ( 2.591 0.000 -0.942) 2.757 2.091 ( 10.953 0.000 -5.493) 12.253 2.145 ( 8.276 0.000 -10.105) 13.062 2.224 ( 5.913 0.000 1.213) 6.036 2.284 ( -16.629 0.000 -13.695) 21.542 2.416 ( 2.275 0.000 -12.545) 12.750 2.467 ( 17.447 0.000 20.651) 27.035 2.489 ( 1.134 0.000 -7.528) 7.613 2.532 ( 7.871 0.000 -9.330) 12.207 2.578 ( -0.619 0.000 -3.307) 3.364 2.692 ( -11.037 0.000 -3.147) 11.477 2.711 ( -0.001 0.000 -6.988) 6.988 2.886 ( 1.573 0.000 6.897) 7.074 2.896 ( 9.675 0.000 -8.601) 12.945 2.977 ( 4.866 0.000 -2.389) 5.421 3.023 ( -5.673 0.000 -13.482) 14.627 3.073 ( -5.214 0.000 -3.015) 6.023 3.104 ( 2.985 0.000 -5.806) 6.529 3.251 ( -0.085 0.000 4.076) 4.077 3.256 ( -5.472 0.000 -2.806) 6.149 3.269 ( 0.395 0.000 -0.859) 0.945 3.312 ( 2.539 0.000 14.740) 14.957 3.361 ( -3.341 0.000 3.986) 5.201 3.419 ( -9.390 0.000 0.761) 9.421 3.429 ( -5.313 0.000 10.459) 11.731 3.504 ( -3.769 0.000 -7.536) 8.426 3.512 ( -11.732 0.000 2.846) 12.072 3.642 ( -7.253 0.000 6.981) 10.067 3.669 ( -6.549 0.000 0.324) 6.557 3.762 ( 4.859 0.000 11.685) 12.655 3.788 ( -7.359 0.000 7.967) 10.846 3.876 ( -3.186 0.000 -2.703) 4.178 3.878 ( -4.054 0.000 5.088) 6.506 3.956 ( -3.499 0.000 8.346) 9.050 4.000 ( -5.854 0.000 6.701) 8.898 4.004 ( -9.805 0.000 4.616) 10.837 4.156 ( -2.079 0.000 1.454) 2.537 4.220 ( -0.717 0.000 -0.649) 0.967 4.252 ( -3.289 0.000 -0.902) 3.410 4.300 ( 2.201 0.000 -8.325) 8.611 4.402 ( -4.254 0.000 -8.466) 9.475 4.486 ( -4.336 0.000 -3.819) 5.778 4.547 ( 5.190 0.000 5.732) 7.733 4.654 ( -6.479 0.000 -4.931) 8.142 4.750 ( -3.703 0.000 -3.515) 5.106 4.890 ( 1.934 0.000 -4.229) 4.650 4.960 ( 0.500 0.000 -6.944) 6.962 5.046 ( -0.704 0.000 -2.591) 2.685 5.097 ( 6.954 0.000 1.774) 7.177 5.144 ( -3.225 0.000 -4.829) 5.807 5.182 ( 2.792 0.000 6.103) 6.711 5.206 ( 2.648 0.000 -1.318) 2.958 5.214 ( 0.892 0.000 0.882) 1.255 5.269 ( -1.514 0.000 4.898) 5.126 5.298 ( 4.292 0.000 1.848) 4.673 5.342 ( -3.759 0.000 -5.897) 6.993 5.355 ( -0.878 0.000 -3.262) 3.378 5.402 ( -1.391 0.000 -0.672) 1.544 5.463 ( 3.874 0.000 4.240) 5.743 5.500 ( -4.613 0.000 1.918) 4.996 5.549 ( -2.058 0.000 0.643) 2.156 5.679 ( -3.856 0.000 -8.147) 9.013 5.688 ( 1.906 0.000 -2.166) 2.885 5.789 ( 4.679 0.000 0.571) 4.714 5.823 ( 4.805 0.000 5.028) 6.955 5.921 ( 6.607 0.000 0.602) 6.635 5.931 ( 3.046 0.000 -2.397) 3.876 6.029 ( 2.451 0.000 -2.980) 3.859 6.070 ( 2.929 0.000 0.446) 2.962 6.097 ( -0.591 0.000 1.516) 1.627 6.104 ( -2.265 0.000 2.442) 3.331 6.178 ( 0.861 0.000 2.587) 2.726 6.230 ( 0.084 0.000 1.739) 1.741 6.262 ( -3.302 0.000 1.947) 3.834 6.315 ( -2.266 0.000 0.677) 2.365 6.346 ( 1.425 0.000 0.259) 1.448 6.423 ( 1.317 0.000 1.314) 1.860 6.424 ( 1.792 0.000 -0.147) 1.798 6.528 ( -0.022 0.000 1.227) 1.227 6.703 ( 6.054 0.000 0.293) 6.061 6.768 ( 2.154 0.000 -3.862) 4.422 7.099 ( -0.692 0.000 0.356) 0.779 7.147 ( 0.958 0.000 2.855) 3.012 7.179 ( -0.092 0.000 1.358) 1.361 7.227 ( 1.140 0.000 0.284) 1.175 9.695 ( -1.024 0.000 3.854) 3.988 9.714 ( -1.169 0.000 4.509) 4.658 9.925 ( 1.300 0.000 0.160) 1.310 9.957 ( 0.272 0.000 0.446) 0.523 10.073 ( -1.283 0.000 4.457) 4.638 10.120 ( -0.702 0.000 5.618) 5.662 10.799 ( 0.384 0.000 2.323) 2.355 10.832 ( 1.103 0.000 2.915) 3.116 10.961 ( -0.310 0.000 0.378) 0.489 10.970 ( -0.223 0.000 0.429) 0.484 11.395 ( 2.323 0.000 -0.581) 2.395 11.450 ( -0.472 0.000 -0.603) 0.766 11.551 ( 0.831 0.000 -3.107) 3.216 11.640 ( 1.126 0.000 -4.550) 4.688 11.730 ( -1.500 0.000 -0.103) 1.504 11.748 ( -2.359 0.000 -1.611) 2.856 13.981 ( -0.694 0.000 2.415) 2.513 14.007 ( -0.457 0.000 2.084) 2.133 14.317 ( 0.640 0.000 -0.608) 0.883 14.332 ( 0.439 0.000 -0.685) 0.814 ======================= Grid point 25 (13/58) ======================= q-point: (-0.43 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( -23.657 0.000 -13.809) 27.392 1.852 ( -19.457 0.000 -8.467) 21.219 1.892 ( -7.709 0.000 3.481) 8.459 1.903 ( -7.461 0.000 6.476) 9.880 2.219 ( 3.462 0.000 -0.243) 3.471 2.321 ( -3.528 0.000 -1.403) 3.796 2.348 ( 6.308 0.000 5.715) 8.512 2.375 ( 8.542 0.000 -8.292) 11.905 2.452 ( 14.121 0.000 9.899) 17.245 2.513 ( 6.459 0.000 -6.680) 9.292 2.552 ( 0.989 0.000 -1.699) 1.966 2.583 ( 1.235 0.000 -6.777) 6.889 2.669 ( -11.085 0.000 -2.022) 11.268 2.686 ( 4.480 0.000 -5.547) 7.130 2.776 ( 10.553 0.000 -10.454) 14.855 2.879 ( -4.915 0.000 -1.995) 5.305 2.888 ( 2.460 0.000 -4.970) 5.546 2.980 ( 2.714 0.000 7.536) 8.010 2.980 ( 3.403 0.000 -3.470) 4.860 3.065 ( -13.122 0.000 1.922) 13.262 3.101 ( 10.251 0.000 -8.092) 13.060 3.106 ( 3.176 0.000 1.387) 3.466 3.146 ( -3.044 0.000 -1.700) 3.487 3.221 ( 10.032 0.000 -8.717) 13.290 3.237 ( -3.062 0.000 7.451) 8.055 3.391 ( 4.571 0.000 1.201) 4.726 3.423 ( 2.731 0.000 -2.116) 3.454 3.447 ( -0.219 0.000 -5.283) 5.288 3.497 ( -1.780 0.000 5.418) 5.703 3.527 ( -4.341 0.000 3.269) 5.434 3.535 ( -3.392 0.000 9.115) 9.726 3.595 ( -0.631 0.000 -1.244) 1.395 3.651 ( -8.311 0.000 4.589) 9.494 3.707 ( -11.803 0.000 5.004) 12.820 3.758 ( -8.833 0.000 -2.265) 9.119 3.862 ( -1.268 0.000 2.541) 2.840 3.876 ( -5.479 0.000 7.007) 8.895 3.910 ( -4.793 0.000 -5.626) 7.391 3.971 ( -0.705 0.000 0.095) 0.712 4.120 ( 0.838 0.000 -2.235) 2.387 4.144 ( -5.807 0.000 -10.228) 11.762 4.155 ( -1.889 0.000 -0.598) 1.981 4.329 ( 1.246 0.000 0.860) 1.514 4.377 ( 2.393 0.000 0.716) 2.497 4.389 ( 0.551 0.000 7.367) 7.388 4.482 ( 1.342 0.000 -10.379) 10.466 4.523 ( -8.150 0.000 -12.426) 14.860 4.674 ( -0.576 0.000 -0.524) 0.779 4.778 ( -9.444 0.000 -4.233) 10.349 4.826 ( -6.126 0.000 -10.399) 12.069 5.005 ( 3.807 0.000 -3.573) 5.221 5.040 ( -2.546 0.000 -7.072) 7.516 5.134 ( -0.066 0.000 -3.055) 3.055 5.158 ( -2.824 0.000 -10.053) 10.442 5.188 ( -2.154 0.000 -3.080) 3.758 5.194 ( -6.808 0.000 -9.321) 11.543 5.313 ( -0.829 0.000 2.518) 2.651 5.348 ( 1.147 0.000 0.764) 1.378 5.403 ( 1.191 0.000 6.361) 6.472 5.425 ( 1.628 0.000 9.168) 9.311 5.457 ( 4.039 0.000 3.632) 5.432 5.469 ( 6.902 0.000 3.966) 7.960 5.512 ( -1.363 0.000 -2.708) 3.031 5.565 ( 2.433 0.000 3.207) 4.025 5.674 ( 6.222 0.000 6.705) 9.147 5.772 ( 5.565 0.000 3.737) 6.703 5.888 ( 2.538 0.000 1.804) 3.114 5.909 ( 2.256 0.000 0.850) 2.410 5.948 ( -4.264 0.000 0.888) 4.355 5.969 ( 1.377 0.000 -0.955) 1.676 6.067 ( 5.731 0.000 0.536) 5.756 6.071 ( -1.946 0.000 -1.407) 2.402 6.091 ( -0.143 0.000 1.809) 1.814 6.169 ( -2.537 0.000 1.368) 2.882 6.173 ( -0.434 0.000 -0.507) 0.667 6.219 ( 4.124 0.000 1.673) 4.450 6.241 ( -1.072 0.000 0.697) 1.279 6.293 ( 0.428 0.000 -1.225) 1.298 6.422 ( 3.733 0.000 3.011) 4.795 6.465 ( 1.173 0.000 2.122) 2.424 6.518 ( 3.932 0.000 4.841) 6.237 6.610 ( 4.665 0.000 6.091) 7.672 6.763 ( -0.003 0.000 0.548) 0.548 6.824 ( 4.786 0.000 -1.127) 4.917 7.110 ( 0.785 0.000 1.806) 1.970 7.197 ( 0.240 0.000 2.788) 2.798 7.210 ( 2.137 0.000 4.928) 5.371 7.252 ( 0.400 0.000 1.638) 1.686 9.712 ( -0.870 0.000 5.100) 5.174 9.729 ( -1.483 0.000 5.874) 6.058 9.952 ( 0.782 0.000 1.490) 1.683 10.011 ( 3.364 0.000 2.640) 4.277 10.115 ( 1.162 0.000 6.295) 6.401 10.179 ( 1.121 0.000 7.381) 7.465 10.823 ( 0.229 0.000 1.849) 1.863 10.868 ( 0.323 0.000 2.664) 2.684 10.990 ( 1.636 0.000 2.693) 3.151 11.008 ( 1.875 0.000 3.940) 4.363 11.410 ( -1.797 0.000 0.050) 1.798 11.438 ( 1.187 0.000 -0.758) 1.409 11.534 ( 0.438 0.000 -3.616) 3.643 11.624 ( 1.320 0.000 -6.040) 6.182 11.677 ( -2.583 0.000 -2.621) 3.680 11.705 ( -0.402 0.000 -3.172) 3.198 13.991 ( -0.482 0.000 2.829) 2.870 14.016 ( -0.491 0.000 2.500) 2.548 14.326 ( 0.555 0.000 -0.214) 0.594 14.338 ( 0.590 0.000 -0.421) 0.725 ======================= Grid point 26 (14/58) ======================= q-point: (-0.29 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( -27.007 0.000 -7.222) 27.956 1.207 ( -30.537 0.000 -15.860) 34.410 1.853 ( -3.375 0.000 13.259) 13.682 1.878 ( -4.339 0.000 12.227) 12.974 1.955 ( -38.724 0.000 16.717) 42.178 2.084 ( -14.750 0.000 7.137) 16.386 2.313 ( -15.398 0.000 2.265) 15.563 2.383 ( -5.195 0.000 -2.350) 5.701 2.431 ( -6.745 0.000 -3.033) 7.396 2.460 ( -1.655 0.000 -12.781) 12.888 2.502 ( 5.407 0.000 2.869) 6.121 2.647 ( 11.810 0.000 2.089) 11.993 2.729 ( 3.007 0.000 -2.229) 3.744 2.787 ( -6.732 0.000 0.619) 6.761 2.816 ( 12.433 0.000 7.162) 14.348 2.832 ( 1.414 0.000 -6.608) 6.758 2.858 ( -7.992 0.000 8.411) 11.603 3.035 ( 12.357 0.000 -4.102) 13.020 3.088 ( -6.897 0.000 -1.772) 7.121 3.115 ( 2.402 0.000 -0.305) 2.421 3.191 ( 8.908 0.000 -5.921) 10.696 3.204 ( -1.388 0.000 -3.403) 3.675 3.262 ( 3.386 0.000 -0.907) 3.505 3.276 ( 2.038 0.000 0.128) 2.042 3.313 ( -0.457 0.000 0.116) 0.472 3.334 ( -2.946 0.000 -2.990) 4.197 3.378 ( -5.654 0.000 -11.315) 12.649 3.407 ( 13.095 0.000 -10.853) 17.008 3.438 ( 10.584 0.000 -4.851) 11.642 3.524 ( 3.408 0.000 1.824) 3.866 3.592 ( 3.333 0.000 0.447) 3.362 3.638 ( 1.100 0.000 2.636) 2.856 3.648 ( 3.913 0.000 0.092) 3.914 3.658 ( 3.154 0.000 0.137) 3.157 3.668 ( 5.632 0.000 -1.711) 5.886 3.760 ( -2.732 0.000 -4.045) 4.881 3.817 ( 1.222 0.000 -0.723) 1.420 3.868 ( -2.902 0.000 -0.615) 2.967 3.958 ( 0.010 0.000 -5.646) 5.646 3.979 ( -1.050 0.000 3.034) 3.210 4.155 ( 0.757 0.000 -1.443) 1.630 4.217 ( 4.951 0.000 -3.490) 6.058 4.279 ( -1.153 0.000 -1.739) 2.086 4.313 ( -1.812 0.000 4.805) 5.136 4.465 ( -4.780 0.000 -7.203) 8.645 4.473 ( 2.052 0.000 2.513) 3.244 4.522 ( -0.800 0.000 8.754) 8.791 4.543 ( 5.857 0.000 -8.619) 10.421 4.657 ( -3.784 0.000 -5.887) 6.998 4.679 ( -2.648 0.000 0.639) 2.724 4.867 ( -5.310 0.000 -8.487) 10.012 4.928 ( -8.520 0.000 -9.129) 12.487 4.990 ( -3.074 0.000 -5.478) 6.282 5.022 ( -3.383 0.000 -8.731) 9.364 5.026 ( -5.898 0.000 -7.196) 9.304 5.142 ( -4.537 0.000 -6.516) 7.940 5.349 ( 4.749 0.000 1.534) 4.991 5.350 ( 0.442 0.000 5.140) 5.159 5.441 ( -0.200 0.000 5.219) 5.223 5.488 ( -4.885 0.000 9.944) 11.079 5.517 ( -1.758 0.000 3.575) 3.984 5.552 ( 2.805 0.000 1.455) 3.160 5.581 ( -4.834 0.000 2.085) 5.264 5.614 ( 4.325 0.000 0.688) 4.379 5.825 ( 4.277 0.000 3.675) 5.640 5.889 ( 1.414 0.000 0.589) 1.531 5.917 ( 1.655 0.000 0.259) 1.675 5.938 ( 3.086 0.000 1.372) 3.378 5.953 ( 1.177 0.000 1.075) 1.594 6.005 ( 0.064 0.000 -0.662) 0.666 6.032 ( 1.589 0.000 2.866) 3.277 6.109 ( 0.973 0.000 1.570) 1.847 6.122 ( -1.761 0.000 3.200) 3.652 6.159 ( 2.138 0.000 -0.280) 2.156 6.175 ( 0.838 0.000 -1.781) 1.968 6.259 ( 3.007 0.000 0.419) 3.036 6.292 ( 1.105 0.000 -2.425) 2.665 6.308 ( 4.000 0.000 -3.144) 5.088 6.479 ( 0.751 0.000 -0.314) 0.814 6.537 ( 3.143 0.000 3.716) 4.867 6.611 ( 1.126 0.000 4.818) 4.947 6.739 ( 2.655 0.000 5.458) 6.069 6.751 ( -1.385 0.000 -1.026) 1.723 6.884 ( 2.729 0.000 -3.098) 4.129 7.147 ( 1.069 0.000 2.122) 2.376 7.237 ( 1.045 0.000 4.838) 4.949 7.264 ( -0.973 0.000 2.828) 2.991 7.290 ( 1.521 0.000 4.632) 4.875 9.731 ( -1.427 0.000 4.938) 5.140 9.759 ( -0.791 0.000 9.494) 9.527 9.976 ( 0.387 0.000 1.374) 1.428 10.111 ( 4.436 0.000 2.168) 4.937 10.207 ( 2.424 0.000 7.348) 7.737 10.260 ( 0.901 0.000 6.875) 6.934 10.833 ( -0.334 0.000 0.288) 0.441 10.890 ( -0.344 0.000 2.912) 2.932 11.043 ( 1.138 0.000 2.702) 2.932 11.076 ( 1.032 0.000 4.484) 4.601 11.362 ( -2.563 0.000 0.139) 2.567 11.463 ( 1.363 0.000 0.593) 1.487 11.528 ( 1.506 0.000 -2.011) 2.512 11.581 ( 0.070 0.000 -10.319) 10.320 11.600 ( -2.152 0.000 -3.707) 4.286 11.667 ( -0.643 0.000 -4.374) 4.421 14.003 ( -0.538 0.000 2.812) 2.864 14.024 ( -0.750 0.000 2.609) 2.714 14.333 ( 0.299 0.000 -0.331) 0.446 14.347 ( 0.527 0.000 -0.375) 0.647 ======================= Grid point 27 (15/58) ======================= q-point: (-0.14 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( -23.256 0.000 7.462) 24.424 0.614 ( -23.407 0.000 11.665) 26.152 1.271 ( -44.771 0.000 30.828) 54.358 1.736 ( -18.243 0.000 13.066) 22.439 1.815 ( -14.821 0.000 13.442) 20.009 2.005 ( -2.679 0.000 6.814) 7.322 2.127 ( -3.176 0.000 0.881) 3.296 2.279 ( 0.373 0.000 -3.823) 3.841 2.326 ( -0.089 0.000 -3.721) 3.722 2.485 ( 4.318 0.000 0.621) 4.363 2.568 ( -10.282 0.000 3.908) 11.000 2.606 ( -2.592 0.000 4.355) 5.068 2.688 ( -10.625 0.000 5.052) 11.765 2.732 ( -0.628 0.000 0.816) 1.030 2.774 ( -4.029 0.000 7.878) 8.848 2.888 ( 6.883 0.000 4.183) 8.054 2.961 ( 4.616 0.000 -4.960) 6.775 2.990 ( -2.547 0.000 -5.886) 6.413 3.094 ( -0.165 0.000 -7.164) 7.166 3.110 ( -9.422 0.000 3.627) 10.096 3.159 ( -3.972 0.000 2.108) 4.497 3.169 ( -4.904 0.000 1.577) 5.152 3.211 ( 8.041 0.000 1.792) 8.238 3.266 ( 4.956 0.000 -4.821) 6.913 3.302 ( 1.861 0.000 -2.603) 3.200 3.403 ( 4.112 0.000 -1.065) 4.247 3.483 ( 13.415 0.000 -3.270) 13.808 3.486 ( -0.679 0.000 -0.809) 1.056 3.539 ( 1.017 0.000 -1.108) 1.504 3.618 ( 2.616 0.000 -5.605) 6.185 3.650 ( 2.551 0.000 -3.407) 4.256 3.718 ( 1.723 0.000 1.548) 2.316 3.741 ( 2.111 0.000 -3.476) 4.067 3.760 ( 2.263 0.000 1.077) 2.506 3.789 ( 18.509 0.000 -10.531) 21.295 3.869 ( 14.296 0.000 -12.917) 19.267 3.877 ( 8.412 0.000 -1.426) 8.532 3.884 ( 6.702 0.000 -7.411) 9.992 3.952 ( 2.375 0.000 1.386) 2.750 4.053 ( 9.054 0.000 -2.146) 9.305 4.158 ( 2.373 0.000 -1.642) 2.886 4.231 ( -8.311 0.000 -0.714) 8.342 4.235 ( 4.394 0.000 1.499) 4.643 4.401 ( -0.353 0.000 -1.055) 1.112 4.424 ( -2.149 0.000 -1.876) 2.853 4.450 ( -1.008 0.000 2.108) 2.337 4.472 ( -1.810 0.000 -3.492) 3.933 4.627 ( 4.976 0.000 2.732) 5.677 4.642 ( 2.831 0.000 4.174) 5.044 4.686 ( 4.353 0.000 -5.171) 6.759 4.784 ( -1.520 0.000 -3.529) 3.842 4.811 ( 2.039 0.000 1.159) 2.346 4.847 ( -1.954 0.000 -1.345) 2.372 4.861 ( -4.054 0.000 -3.521) 5.370 4.965 ( -2.817 0.000 2.954) 4.082 4.979 ( -5.382 0.000 -1.795) 5.674 5.304 ( -6.815 0.000 4.831) 8.354 5.367 ( -10.392 0.000 1.115) 10.452 5.386 ( -9.985 0.000 7.046) 12.220 5.421 ( -6.269 0.000 6.955) 9.364 5.500 ( 3.436 0.000 -0.148) 3.439 5.609 ( 4.816 0.000 3.055) 5.703 5.628 ( 2.312 0.000 1.563) 2.791 5.665 ( 2.513 0.000 -2.588) 3.607 5.856 ( -4.440 0.000 -4.611) 6.401 5.882 ( 0.040 0.000 -2.511) 2.511 5.928 ( 3.246 0.000 0.947) 3.381 5.955 ( 1.523 0.000 -2.499) 2.927 6.016 ( -0.578 0.000 -0.219) 0.618 6.039 ( 1.831 0.000 1.391) 2.299 6.068 ( -0.298 0.000 -0.731) 0.790 6.110 ( -0.463 0.000 -0.783) 0.909 6.159 ( 0.696 0.000 0.710) 0.994 6.168 ( 0.122 0.000 2.150) 2.153 6.212 ( 4.619 0.000 1.010) 4.728 6.279 ( -0.757 0.000 -2.313) 2.433 6.338 ( 1.747 0.000 -3.959) 4.327 6.348 ( 4.700 0.000 -0.328) 4.711 6.464 ( -0.359 0.000 -5.748) 5.759 6.582 ( -0.268 0.000 -1.075) 1.108 6.627 ( -2.754 0.000 3.344) 4.332 6.666 ( -5.054 0.000 -6.340) 8.108 6.781 ( -1.399 0.000 1.959) 2.407 6.863 ( -1.636 0.000 -6.542) 6.743 7.175 ( 0.256 0.000 1.187) 1.214 7.254 ( -1.586 0.000 1.704) 2.328 7.316 ( 1.974 0.000 3.972) 4.436 7.320 ( -1.019 0.000 1.012) 1.437 9.734 ( -1.850 0.000 4.173) 4.565 9.888 ( 5.048 0.000 13.922) 14.809 9.984 ( -0.247 0.000 0.040) 0.250 10.197 ( 3.001 0.000 -1.194) 3.230 10.298 ( -0.430 0.000 4.195) 4.217 10.338 ( 3.398 0.000 9.177) 9.786 10.810 ( -1.495 0.000 -0.536) 1.588 10.891 ( -1.663 0.000 1.875) 2.506 11.069 ( -0.150 0.000 1.186) 1.196 11.107 ( -0.491 0.000 2.086) 2.143 11.318 ( -1.829 0.000 0.043) 1.830 11.427 ( -5.858 0.000 -10.850) 12.330 11.527 ( 3.964 0.000 4.366) 5.897 11.539 ( -0.568 0.000 -2.357) 2.424 11.576 ( 2.708 0.000 0.695) 2.796 11.616 ( -0.707 0.000 -3.931) 3.994 14.012 ( -0.724 0.000 2.371) 2.479 14.026 ( -0.915 0.000 2.449) 2.614 14.332 ( 0.093 0.000 -0.837) 0.842 14.351 ( 0.262 0.000 -0.652) 0.703 ======================= Grid point 28 (16/58) ======================= q-point: ( 0.00 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( -3.298 21.423 15.254) 26.505 0.857 ( -17.035 15.926 27.168) 35.804 1.204 ( -12.170 -19.699 15.751) 28.005 1.292 ( -10.600 -31.171 -1.221) 32.947 1.446 ( 11.089 35.427 35.728) 51.522 1.911 ( -7.705 16.039 5.968) 18.767 2.138 ( 8.339 -31.251 22.751) 39.545 2.218 ( -7.376 -14.837 2.546) 16.764 2.398 ( 1.656 7.025 2.578) 7.664 2.411 ( 0.196 9.542 -1.059) 9.602 2.503 ( 2.332 -0.997 1.525) 2.959 2.524 ( -2.714 6.048 0.334) 6.638 2.703 ( -3.729 4.286 0.830) 5.742 2.758 ( -4.948 2.239 -0.737) 5.481 2.799 ( -3.806 -0.637 2.303) 4.494 2.907 ( -2.292 -1.774 -1.575) 3.298 2.909 ( -2.795 -1.107 -7.542) 8.120 2.960 ( -2.227 -8.516 0.032) 8.803 2.990 ( 4.297 -3.975 0.754) 5.902 3.038 ( -1.818 -3.681 -2.339) 4.725 3.105 ( 5.289 4.973 -0.315) 7.266 3.207 ( 0.769 -3.709 0.032) 3.788 3.310 ( 7.223 -1.265 7.020) 10.151 3.337 ( 2.276 3.606 -9.844) 10.727 3.397 ( -0.750 -0.324 -0.150) 0.831 3.437 ( -5.254 -0.235 -5.114) 7.336 3.507 ( -1.982 7.866 -1.912) 8.334 3.571 ( 1.012 -1.357 -1.756) 2.439 3.637 ( -0.117 4.879 -0.820) 4.949 3.673 ( 3.121 0.675 -2.767) 4.225 3.701 ( 0.406 -2.576 2.339) 3.503 3.725 ( 4.053 -0.918 -0.783) 4.229 3.759 ( 3.430 0.268 3.324) 4.784 3.773 ( 4.662 2.240 2.657) 5.815 3.843 ( 5.527 -2.239 0.191) 5.967 3.883 ( 1.325 -3.333 0.217) 3.593 4.033 ( 7.221 0.930 -6.283) 9.617 4.047 ( 7.789 0.508 -4.466) 8.993 4.122 ( 0.207 2.277 1.278) 2.620 4.147 ( 5.177 0.873 0.156) 5.252 4.232 ( 3.221 -0.076 -4.055) 5.179 4.274 ( 1.185 1.384 1.342) 2.263 4.281 ( 5.489 -1.668 -2.544) 6.276 4.325 ( 0.432 -0.868 -0.477) 1.080 4.357 ( -0.362 1.990 -2.559) 3.262 4.388 ( -1.731 -0.636 -6.336) 6.599 4.529 ( 2.023 7.111 0.983) 7.458 4.666 ( 1.010 -5.585 1.685) 5.921 4.720 ( 5.526 -2.119 4.237) 7.279 4.727 ( 4.177 -0.151 6.214) 7.489 4.795 ( 3.183 -0.624 6.038) 6.854 4.851 ( 5.225 2.837 6.881) 9.094 4.865 ( 6.413 -4.371 6.383) 10.048 4.936 ( 5.510 -4.323 6.730) 9.713 4.955 ( 0.185 2.613 6.672) 7.168 5.004 ( 0.165 -1.649 7.490) 7.671 5.152 ( -7.662 0.649 0.133) 7.691 5.209 ( -7.447 -3.662 3.672) 9.075 5.286 ( -2.544 4.314 2.752) 5.714 5.348 ( -3.620 -1.879 5.867) 7.145 5.553 ( -1.112 1.652 -3.820) 4.308 5.582 ( 0.852 -0.419 -1.747) 1.988 5.724 ( 2.040 2.833 -5.903) 6.858 5.734 ( 0.415 1.918 -6.045) 6.356 5.826 ( -1.198 -0.850 -4.817) 5.036 5.842 ( 0.007 -0.626 -5.935) 5.968 5.956 ( -3.018 4.063 -2.473) 5.633 5.966 ( 0.650 1.812 -1.852) 2.671 6.001 ( -1.018 -0.692 -2.063) 2.402 6.035 ( 0.861 -1.314 -0.289) 1.597 6.082 ( -2.070 2.074 -1.837) 3.459 6.120 ( -0.683 -0.484 -0.665) 1.070 6.154 ( -2.413 1.893 -3.268) 4.482 6.202 ( -0.012 -1.424 -1.062) 1.777 6.234 ( 6.550 -0.425 -1.717) 6.785 6.277 ( 1.871 -3.243 -5.301) 6.490 6.361 ( 2.543 2.556 -2.055) 4.150 6.395 ( 2.679 -0.599 -0.691) 2.830 6.436 ( -2.725 2.540 -3.270) 4.958 6.473 ( -4.632 -1.633 -0.853) 4.985 6.569 ( -2.930 0.763 -2.458) 3.900 6.587 ( -3.555 -0.095 -3.276) 4.835 6.733 ( -3.504 1.019 -2.392) 4.364 6.744 ( -4.182 0.045 -3.130) 5.224 7.194 ( -1.344 1.496 -0.801) 2.165 7.218 ( -1.759 -0.977 -0.200) 2.022 7.278 ( -2.759 0.648 -2.377) 3.699 7.290 ( -3.513 -0.300 -1.912) 4.011 9.735 ( -2.418 1.484 3.626) 4.603 9.794 ( -3.906 -5.284 5.194) 8.376 10.101 ( -2.661 5.265 -6.411) 8.712 10.167 ( -1.856 -2.025 -5.680) 6.309 10.274 ( -4.625 0.049 2.568) 5.291 10.285 ( -7.154 -1.010 3.231) 7.914 10.815 ( -1.072 2.199 -0.947) 2.624 10.848 ( -2.000 -1.007 -0.687) 2.343 11.060 ( -1.019 0.493 0.157) 1.143 11.081 ( -1.125 -1.327 -0.028) 1.740 11.317 ( -0.045 1.974 -0.487) 2.033 11.364 ( 1.628 -2.895 -0.911) 3.444 11.547 ( 1.347 1.850 -1.860) 2.949 11.585 ( 2.176 -2.021 -1.722) 3.433 11.661 ( 3.581 1.506 5.194) 6.486 11.719 ( 8.045 -5.058 6.434) 11.476 14.010 ( -1.214 0.202 1.783) 2.167 14.016 ( -1.285 -0.412 1.876) 2.311 14.331 ( 0.054 0.588 -1.279) 1.409 14.342 ( 0.049 -0.514 -1.176) 1.284 ======================= Grid point 29 (17/58) ======================= q-point: ( 0.14 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 12.792 10.656 14.452) 22.047 1.085 ( 16.653 -2.599 25.995) 30.981 1.220 ( 5.145 -15.933 9.753) 19.377 1.275 ( 7.102 -18.268 7.322) 20.923 1.859 ( 0.653 15.540 -0.094) 15.554 2.063 ( 19.085 27.779 29.091) 44.521 2.129 ( -1.255 -7.624 -4.443) 8.913 2.190 ( -3.749 14.554 -6.053) 16.203 2.416 ( -0.481 -1.606 -2.660) 3.144 2.546 ( 2.730 -2.117 2.085) 4.035 2.576 ( 4.653 -0.545 7.330) 8.700 2.627 ( -2.663 1.057 -1.301) 3.147 2.669 ( 1.053 -7.894 3.949) 8.889 2.692 ( 4.894 -6.990 9.432) 12.719 2.722 ( -3.009 -4.339 -3.467) 6.316 2.765 ( -2.758 -6.991 -1.924) 7.757 2.903 ( -0.403 2.469 2.553) 3.574 2.943 ( -0.364 -2.067 -0.579) 2.178 2.968 ( 1.402 -0.582 -5.942) 6.132 3.033 ( -1.707 -6.094 -4.482) 7.755 3.145 ( -1.336 -0.623 -4.609) 4.839 3.153 ( -4.046 -1.344 -3.597) 5.578 3.298 ( 2.297 4.076 0.473) 4.703 3.334 ( -0.497 -0.945 -0.790) 1.328 3.382 ( 0.365 1.693 -2.846) 3.331 3.446 ( -0.661 1.362 -3.845) 4.132 3.553 ( 7.623 -5.966 3.826) 10.409 3.576 ( 4.018 -4.208 1.905) 6.122 3.652 ( -5.021 1.361 1.364) 5.379 3.672 ( -3.867 -0.576 1.150) 4.075 3.712 ( -0.737 2.849 3.213) 4.357 3.730 ( -1.037 1.020 1.564) 2.136 3.782 ( -4.607 3.356 0.608) 5.732 3.835 ( -0.965 -2.004 7.212) 7.547 3.941 ( 3.858 6.491 4.523) 8.802 3.990 ( 3.160 2.751 -0.696) 4.248 4.012 ( -4.357 0.733 2.022) 4.859 4.065 ( -6.093 2.597 -1.001) 6.699 4.099 ( 2.163 -3.351 0.047) 3.989 4.144 ( -2.104 -2.906 -1.845) 4.034 4.224 ( -1.590 3.202 -2.769) 4.522 4.272 ( -0.056 -1.785 0.820) 1.965 4.321 ( 1.700 3.635 3.422) 5.274 4.380 ( 1.013 -0.447 -0.470) 1.203 4.419 ( 5.092 0.945 7.364) 9.002 4.466 ( 3.725 -1.281 5.310) 6.611 4.644 ( 3.836 3.999 5.114) 7.541 4.687 ( -0.340 -1.942 6.874) 7.151 4.822 ( 2.951 1.472 5.204) 6.161 4.880 ( 1.936 3.214 4.923) 6.190 4.938 ( 2.574 -1.480 5.012) 5.825 4.965 ( 1.653 -1.114 1.126) 2.289 5.011 ( 2.890 -2.778 0.899) 4.108 5.021 ( 2.956 -3.993 5.984) 7.778 5.044 ( 4.819 -2.757 5.635) 7.910 5.077 ( 5.902 -2.049 1.875) 6.523 5.191 ( 8.393 2.137 1.552) 8.798 5.252 ( 4.557 1.788 2.064) 5.313 5.313 ( 3.345 -2.144 1.779) 4.353 5.353 ( 0.164 -2.612 5.010) 5.652 5.458 ( -3.994 3.102 -4.715) 6.914 5.545 ( -2.525 -2.862 -1.365) 4.054 5.667 ( -2.420 3.263 -3.830) 5.583 5.697 ( -1.984 6.057 -2.990) 7.040 5.750 ( -3.821 -2.531 -4.419) 6.366 5.771 ( 0.783 -0.761 -6.176) 6.272 5.847 ( -2.870 3.476 -5.959) 7.472 5.912 ( -4.698 -2.549 -4.794) 7.180 5.937 ( -2.006 2.121 -3.193) 4.326 5.979 ( -4.850 0.358 -4.699) 6.763 6.007 ( -2.155 -0.280 -2.341) 3.194 6.033 ( -4.006 -0.733 -4.399) 5.995 6.137 ( 1.785 1.510 -1.387) 2.718 6.182 ( 0.546 -2.469 -2.552) 3.593 6.248 ( -2.714 2.198 -1.301) 3.727 6.291 ( -3.671 -1.811 -1.371) 4.317 6.357 ( -2.418 2.014 -2.908) 4.285 6.381 ( -1.159 -0.185 -1.188) 1.670 6.423 ( 2.126 1.972 -1.849) 3.439 6.455 ( 2.053 -0.639 -6.009) 6.382 6.478 ( -0.225 -0.197 -4.076) 4.087 6.508 ( -0.348 -1.811 -2.098) 2.794 6.646 ( -2.542 1.241 -3.203) 4.274 6.677 ( 0.992 -1.728 -3.760) 4.255 7.158 ( -1.548 0.800 -0.782) 1.910 7.177 ( -1.790 -1.143 -1.583) 2.649 7.211 ( -1.779 0.680 -1.397) 2.362 7.220 ( -1.723 -0.213 -1.078) 2.044 9.712 ( -2.097 0.905 2.433) 3.338 9.741 ( -3.915 -2.128 3.352) 5.576 9.990 ( -2.864 4.152 -3.756) 6.289 10.058 ( -3.633 -2.613 -4.993) 6.705 10.177 ( -5.412 0.767 2.102) 5.856 10.192 ( -4.914 -0.754 1.180) 5.109 10.794 ( -0.224 0.761 -1.303) 1.525 10.805 ( -1.274 -0.370 -1.257) 1.828 11.032 ( -1.676 0.489 -0.371) 1.785 11.045 ( -1.979 -0.714 -0.794) 2.248 11.331 ( 1.708 2.270 -0.590) 2.901 11.389 ( 1.818 -3.485 -1.306) 4.142 11.561 ( 1.546 2.714 -1.660) 3.537 11.613 ( 1.899 -2.487 -1.902) 3.662 11.746 ( 0.785 3.276 3.790) 5.071 11.828 ( -0.259 -5.023 2.309) 5.534 13.998 ( -1.311 0.268 1.576) 2.068 14.004 ( -1.149 -0.346 1.560) 1.968 14.322 ( 0.170 0.577 -1.405) 1.528 14.333 ( 0.072 -0.529 -1.268) 1.376 ======================= Grid point 30 (18/58) ======================= q-point: ( 0.29 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 23.852 5.169 3.063) 24.597 1.559 ( 15.020 -0.894 15.432) 21.554 1.581 ( 21.516 -8.974 -1.556) 23.365 1.679 ( 21.011 -11.577 22.861) 33.138 1.914 ( 5.363 12.647 -4.133) 14.346 2.083 ( 6.065 11.131 -9.635) 15.922 2.155 ( 3.671 -7.153 -7.404) 10.930 2.304 ( 0.195 -4.535 -6.658) 8.058 2.483 ( -3.139 7.028 -1.637) 7.869 2.513 ( -1.238 2.707 -4.377) 5.294 2.575 ( -0.942 0.370 -5.281) 5.377 2.605 ( -6.625 -0.560 -8.999) 11.189 2.677 ( 8.939 4.793 4.672) 11.167 2.723 ( -4.366 2.520 -3.213) 5.978 2.766 ( -4.187 -0.736 -1.004) 4.368 2.808 ( 1.240 -2.303 0.303) 2.633 2.829 ( 6.660 -0.470 5.091) 8.396 2.897 ( 2.249 -7.402 5.424) 9.449 2.973 ( 2.012 0.346 -4.211) 4.680 3.071 ( 1.772 -6.608 -0.334) 6.850 3.127 ( -0.327 -2.705 -4.080) 4.906 3.136 ( 1.061 -3.089 -0.732) 3.347 3.319 ( 0.987 4.317 -0.407) 4.447 3.334 ( 0.765 2.627 -1.100) 2.949 3.392 ( -1.109 3.751 4.277) 5.796 3.469 ( -1.919 -4.462 3.212) 5.823 3.527 ( -7.167 1.197 2.732) 7.763 3.528 ( -8.900 -0.174 6.351) 10.935 3.609 ( 1.961 8.501 0.865) 8.767 3.645 ( -4.485 -0.043 7.502) 8.740 3.680 ( -5.482 -1.558 2.337) 6.160 3.727 ( 3.350 2.229 -0.442) 4.048 3.767 ( -1.203 -1.716 1.613) 2.645 3.822 ( -6.875 -2.490 5.265) 9.010 3.858 ( -7.225 0.832 -1.608) 7.448 3.930 ( -4.940 -6.511 3.344) 8.831 3.974 ( -4.005 0.039 8.965) 9.819 4.033 ( -1.314 -4.982 6.652) 8.414 4.130 ( -6.383 6.090 -1.289) 8.916 4.167 ( -0.791 1.662 1.370) 2.294 4.196 ( 2.260 0.794 5.232) 5.754 4.267 ( -4.428 -2.086 5.871) 7.643 4.322 ( -1.079 1.007 0.517) 1.563 4.358 ( -0.449 -3.915 -0.518) 3.975 4.508 ( -0.488 3.326 2.854) 4.410 4.584 ( 1.511 -0.244 5.976) 6.169 4.738 ( -2.379 -0.028 4.527) 5.114 4.764 ( 4.174 1.839 7.223) 8.542 4.896 ( 5.105 3.681 -4.130) 7.529 4.941 ( 3.205 4.561 2.639) 6.167 4.967 ( 2.396 -2.059 -5.491) 6.335 4.979 ( -0.458 -1.816 -3.479) 3.951 5.104 ( -0.625 -5.290 0.776) 5.383 5.111 ( 3.606 -1.111 4.411) 5.805 5.165 ( 6.067 -0.701 -0.460) 6.124 5.197 ( 4.848 -0.284 -2.778) 5.594 5.275 ( -0.563 2.111 0.335) 2.211 5.315 ( -1.164 -1.959 0.646) 2.368 5.353 ( 1.616 1.850 1.636) 2.951 5.398 ( 2.422 1.438 2.724) 3.918 5.433 ( -1.629 -3.063 -1.386) 3.736 5.474 ( -0.524 -4.632 1.970) 5.061 5.618 ( -1.723 1.705 0.057) 2.425 5.632 ( -6.373 0.698 -1.493) 6.583 5.678 ( 1.650 4.188 -0.143) 4.503 5.732 ( -0.494 1.632 -5.211) 5.483 5.757 ( -0.855 0.126 -7.246) 7.298 5.779 ( -3.396 -2.660 -6.873) 8.115 5.868 ( -0.522 3.976 -2.738) 4.856 5.931 ( 3.416 -2.009 -0.770) 4.037 5.955 ( 0.834 1.218 -2.491) 2.895 5.984 ( 1.703 -1.510 -2.684) 3.519 6.137 ( -1.020 1.908 -1.742) 2.777 6.170 ( -1.577 -0.023 -1.438) 2.134 6.179 ( -1.226 -0.470 0.109) 1.317 6.197 ( -2.819 -1.488 2.168) 3.855 6.294 ( -1.449 1.454 -1.461) 2.520 6.333 ( -1.480 -2.154 -1.076) 2.827 6.377 ( -2.915 1.937 -0.275) 3.510 6.410 ( -2.701 -1.440 -2.126) 3.726 6.489 ( 0.825 2.921 -2.891) 4.192 6.538 ( 0.861 -1.928 -1.378) 2.521 6.618 ( 3.797 3.730 -2.658) 5.950 6.702 ( 4.135 -4.322 -5.090) 7.854 7.127 ( -1.364 -0.016 0.448) 1.436 7.130 ( -1.302 -0.289 -1.038) 1.690 7.189 ( -0.216 0.809 -0.025) 0.838 7.203 ( 0.352 -0.577 -0.463) 0.819 9.697 ( -1.409 0.416 2.785) 3.149 9.708 ( -1.936 -0.617 3.169) 3.765 9.935 ( -0.622 1.930 -1.928) 2.798 9.972 ( -1.821 -1.657 -2.627) 3.600 10.104 ( -3.626 0.788 2.786) 4.640 10.120 ( -3.406 -0.775 2.596) 4.352 10.788 ( -0.002 0.241 0.315) 0.397 10.792 ( 0.668 -0.203 0.331) 0.773 10.991 ( -1.960 0.240 -0.475) 2.031 10.997 ( -2.043 -0.328 -0.757) 2.203 11.369 ( 2.357 1.976 -0.642) 3.142 11.416 ( 1.694 -2.671 -1.036) 3.329 11.577 ( 1.398 2.601 -2.110) 3.630 11.626 ( 1.251 -2.248 -2.786) 3.792 11.758 ( -1.219 1.854 1.653) 2.767 11.798 ( -2.917 -2.047 0.484) 3.596 13.987 ( -1.002 0.467 1.821) 2.130 13.997 ( -0.780 -0.511 1.706) 1.944 14.317 ( 0.408 0.494 -1.122) 1.292 14.327 ( 0.272 -0.464 -1.053) 1.182 ======================= Grid point 31 (19/58) ======================= q-point: ( 0.43 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( 3.754 1.073 1.370) 4.138 1.913 ( 12.440 -2.046 0.528) 12.618 1.946 ( 6.242 0.039 -6.198) 8.797 2.013 ( 11.474 -3.208 -4.788) 12.840 2.110 ( 16.557 4.502 7.656) 18.789 2.204 ( 5.315 -2.131 7.254) 9.242 2.259 ( 8.827 6.633 -12.558) 16.721 2.303 ( -0.700 1.378 -4.606) 4.859 2.383 ( 0.283 -2.555 -5.504) 6.075 2.411 ( 7.260 -3.132 -0.582) 7.928 2.477 ( 6.125 -2.752 -4.219) 7.930 2.504 ( -1.420 -3.781 -1.326) 4.251 2.616 ( 4.370 6.535 -8.993) 11.945 2.706 ( 1.090 -1.679 -6.855) 7.141 2.758 ( -9.610 6.612 -2.835) 12.004 2.890 ( 4.138 -0.503 -6.920) 8.078 2.921 ( 1.893 0.354 -0.836) 2.100 2.945 ( 4.054 -8.973 -3.358) 10.403 2.984 ( 1.732 2.998 0.676) 3.528 3.029 ( -5.079 -0.470 -2.084) 5.510 3.061 ( -1.590 -1.755 -3.186) 3.969 3.125 ( 0.989 -6.701 -2.577) 7.247 3.282 ( -6.414 2.139 -4.015) 7.863 3.328 ( -3.646 -1.793 2.400) 4.719 3.380 ( -4.582 4.345 1.856) 6.582 3.399 ( 2.040 3.408 2.577) 4.735 3.443 ( -6.486 2.103 10.962) 12.909 3.464 ( -8.175 -0.770 5.408) 9.832 3.511 ( -7.978 5.276 -0.978) 9.615 3.568 ( -6.016 2.126 0.599) 6.409 3.656 ( -8.823 1.666 3.101) 9.500 3.709 ( -6.215 3.709 6.107) 9.470 3.758 ( -3.525 -3.047 9.114) 10.236 3.800 ( 0.679 1.624 1.785) 2.507 3.805 ( 0.539 -3.762 6.469) 7.503 3.860 ( -1.735 -5.247 1.749) 5.796 3.944 ( -5.024 -1.084 3.227) 6.069 3.967 ( -8.018 2.308 5.993) 10.272 3.987 ( -7.050 -0.190 3.600) 7.918 4.143 ( -1.393 -5.476 -2.950) 6.374 4.173 ( -4.955 -1.408 -0.204) 5.155 4.213 ( -3.565 -2.556 1.020) 4.503 4.320 ( 3.652 4.390 0.643) 5.746 4.440 ( 3.318 -5.563 2.287) 6.869 4.494 ( -2.023 3.792 -5.380) 6.886 4.561 ( -1.998 -2.583 -3.865) 5.060 4.604 ( -5.257 8.509 -5.065) 11.211 4.825 ( -4.905 -9.376 -5.387) 11.874 4.888 ( 0.944 1.851 -4.471) 4.930 4.919 ( -1.304 0.883 -1.791) 2.385 4.990 ( 2.413 2.558 -2.161) 4.128 5.081 ( 7.266 -2.541 1.279) 7.803 5.159 ( 1.061 2.526 1.101) 2.953 5.200 ( 0.007 -0.913 -3.471) 3.589 5.210 ( 1.698 1.533 -0.709) 2.395 5.240 ( 0.776 -3.397 4.485) 5.680 5.266 ( 1.158 1.778 -1.894) 2.844 5.298 ( 0.912 -2.121 -0.426) 2.347 5.318 ( -3.011 2.118 -1.332) 3.915 5.379 ( -1.342 -2.172 -0.995) 2.740 5.416 ( -3.170 3.432 -1.435) 4.887 5.469 ( -2.295 -0.126 1.104) 2.550 5.522 ( -1.891 4.005 0.547) 4.462 5.582 ( -1.564 0.032 1.157) 1.946 5.681 ( -0.289 0.934 -3.055) 3.207 5.710 ( 3.219 2.684 -1.762) 4.546 5.745 ( 4.326 -4.016 3.003) 6.623 5.780 ( 3.529 -3.362 1.419) 5.077 5.935 ( 5.672 2.388 -0.016) 6.155 5.973 ( 2.687 2.742 -2.594) 4.634 5.996 ( 3.517 -2.613 -1.263) 4.560 6.036 ( 2.703 -2.949 -0.822) 4.084 6.134 ( -1.441 3.160 1.819) 3.920 6.139 ( -0.150 2.376 0.420) 2.417 6.171 ( 0.007 -0.646 2.003) 2.105 6.203 ( -0.248 -2.579 2.081) 3.323 6.283 ( -1.815 1.171 2.210) 3.090 6.304 ( -2.123 -1.150 1.312) 2.748 6.332 ( 0.593 0.289 0.629) 0.911 6.367 ( 0.394 -2.501 0.564) 2.594 6.498 ( 1.831 3.415 0.970) 3.995 6.533 ( 0.648 -0.188 1.081) 1.275 6.707 ( 5.157 0.844 -0.933) 5.308 6.742 ( 3.031 -2.293 -3.099) 4.904 7.108 ( -0.289 0.884 0.887) 1.285 7.130 ( 0.431 -1.261 1.969) 2.378 7.196 ( 0.353 1.249 1.416) 1.921 7.218 ( 0.866 -0.916 0.716) 1.450 9.699 ( -1.039 0.465 4.036) 4.193 9.709 ( -1.109 -0.462 4.363) 4.526 9.933 ( 0.996 0.739 0.149) 1.249 9.949 ( 0.480 -0.753 0.285) 0.937 10.085 ( -1.100 1.166 4.807) 5.067 10.109 ( -0.817 -1.106 5.376) 5.549 10.807 ( 0.558 0.760 2.474) 2.648 10.824 ( 0.918 -0.785 2.769) 3.021 10.963 ( -0.283 0.196 0.413) 0.538 10.968 ( -0.238 -0.242 0.440) 0.556 11.406 ( 1.771 1.080 -0.622) 2.165 11.432 ( 0.482 -1.455 -0.669) 1.672 11.576 ( 0.501 2.216 -3.233) 3.952 11.619 ( 0.687 -1.952 -3.923) 4.435 11.734 ( -1.478 0.432 -0.677) 1.682 11.743 ( -1.974 -0.439 -1.360) 2.437 13.987 ( -0.635 0.581 2.336) 2.490 14.000 ( -0.516 -0.620 2.171) 2.316 14.321 ( 0.589 0.379 -0.629) 0.941 14.328 ( 0.489 -0.355 -0.667) 0.900 ======================= Grid point 32 (20/58) ======================= q-point: (-0.43 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( -21.473 -3.886 -8.946) 23.584 1.642 ( -15.301 -9.166 -1.351) 17.887 2.100 ( -16.441 12.925 -1.881) 20.997 2.179 ( 0.683 6.678 3.648) 7.640 2.226 ( -1.845 3.824 5.662) 7.078 2.290 ( -0.388 -2.397 -5.817) 6.304 2.336 ( 5.348 2.584 2.250) 6.351 2.385 ( 5.460 1.599 -7.267) 9.229 2.461 ( 0.435 -5.876 -7.499) 9.537 2.480 ( 8.525 0.506 3.377) 9.184 2.524 ( 0.764 -3.494 -1.290) 3.802 2.584 ( 6.777 0.567 0.938) 6.865 2.635 ( 1.039 -1.336 -3.270) 3.682 2.689 ( 7.438 -1.906 -8.097) 11.159 2.816 ( 1.490 5.117 -7.778) 9.429 2.888 ( -0.271 2.668 -7.623) 8.081 2.894 ( 4.351 -1.346 -3.121) 5.521 2.960 ( 3.881 -1.116 9.078) 9.935 2.985 ( 4.494 -2.104 -4.631) 6.788 3.023 ( -7.385 -3.736 1.658) 8.441 3.106 ( 0.753 1.212 2.522) 2.898 3.115 ( 8.692 0.443 -3.280) 9.300 3.199 ( -0.709 2.175 -3.860) 4.487 3.212 ( 3.074 0.504 -4.339) 5.342 3.257 ( -5.639 6.434 2.012) 8.789 3.315 ( -1.217 -5.109 1.103) 5.367 3.334 ( -7.420 -9.084 0.676) 11.749 3.418 ( -3.834 -4.607 -4.649) 7.586 3.477 ( 0.486 -0.191 1.363) 1.460 3.488 ( 1.551 -0.452 3.738) 4.072 3.532 ( -1.440 3.214 1.685) 3.904 3.610 ( -10.048 -2.559 4.537) 11.318 3.662 ( -9.449 0.535 -0.848) 9.502 3.741 ( -7.108 -4.149 1.523) 8.370 3.780 ( -0.288 5.955 -0.154) 5.964 3.841 ( -6.477 3.779 -0.491) 7.515 3.879 ( -0.625 2.097 5.224) 5.664 3.936 ( -2.965 -3.191 4.555) 6.303 4.005 ( 4.297 -1.245 -1.910) 4.864 4.034 ( -2.743 -4.124 -2.288) 5.456 4.139 ( -0.907 0.432 0.555) 1.148 4.149 ( -1.791 -0.380 -0.404) 1.874 4.380 ( -2.544 4.218 -3.365) 5.966 4.401 ( -0.922 5.323 -3.732) 6.566 4.441 ( 2.571 0.537 -8.490) 8.887 4.470 ( 0.585 2.168 0.027) 2.246 4.596 ( -1.729 -1.290 1.519) 2.638 4.617 ( -7.713 -6.803 -5.412) 11.621 4.786 ( -4.088 10.066 -7.232) 13.051 4.908 ( -1.635 0.191 -4.767) 5.043 4.967 ( -4.368 0.646 -6.323) 7.712 5.049 ( -3.196 -1.522 -6.774) 7.643 5.096 ( -6.189 -5.418 -9.627) 12.662 5.121 ( -4.629 -3.770 -9.227) 10.990 5.183 ( -0.762 3.946 -5.358) 6.698 5.209 ( -0.082 2.480 2.620) 3.609 5.259 ( 3.105 -4.242 -0.544) 5.285 5.308 ( 1.213 -6.326 5.688) 8.593 5.374 ( -0.237 2.231 -0.322) 2.266 5.419 ( 1.402 -0.425 2.359) 2.777 5.451 ( 2.862 0.723 7.357) 7.927 5.492 ( 5.444 -2.452 5.828) 8.344 5.538 ( 2.526 3.572 0.526) 4.406 5.585 ( 1.131 -0.409 -1.031) 1.584 5.729 ( 2.752 6.291 5.612) 8.868 5.818 ( 5.228 2.877 3.262) 6.801 5.851 ( 2.303 -5.242 2.220) 6.140 5.858 ( 3.108 -1.665 1.922) 4.015 5.982 ( -1.087 2.000 1.217) 2.581 5.999 ( 0.477 0.939 0.306) 1.097 6.054 ( 3.043 0.416 0.604) 3.130 6.078 ( 0.538 -1.347 1.380) 2.002 6.106 ( -2.350 2.498 -0.912) 3.549 6.161 ( -1.828 -2.267 -0.007) 2.912 6.176 ( 0.414 0.935 1.441) 1.767 6.193 ( 3.882 -0.938 1.724) 4.350 6.266 ( 0.003 1.326 -0.687) 1.494 6.284 ( 0.085 -0.763 -1.174) 1.403 6.409 ( 3.756 -0.530 2.864) 4.753 6.426 ( 3.038 -2.074 3.129) 4.830 6.571 ( 2.599 3.235 4.199) 5.904 6.609 ( 3.710 -0.606 5.271) 6.474 6.765 ( 1.112 0.661 0.148) 1.302 6.797 ( 3.521 -2.232 -0.558) 4.206 7.134 ( 1.543 2.099 2.311) 3.482 7.174 ( 1.779 -1.846 3.111) 4.032 7.225 ( 0.559 0.976 3.706) 3.873 7.243 ( 0.297 -0.823 2.390) 2.545 9.716 ( -1.046 0.418 5.243) 5.362 9.725 ( -1.350 -0.420 5.629) 5.804 9.966 ( 1.518 1.362 1.839) 2.746 9.995 ( 2.775 -1.426 2.406) 3.940 10.133 ( 1.193 1.612 6.545) 6.845 10.165 ( 1.144 -1.431 7.089) 7.322 10.835 ( 0.337 1.103 2.089) 2.386 10.857 ( 0.397 -1.037 2.495) 2.731 10.994 ( 1.638 0.415 3.037) 3.475 11.003 ( 1.770 -0.476 3.653) 4.087 11.418 ( -0.917 0.740 0.022) 1.178 11.432 ( 0.588 -0.603 -0.378) 0.924 11.549 ( -0.072 1.547 -4.243) 4.517 11.590 ( -0.154 -2.562 -5.171) 5.773 11.693 ( -1.099 0.880 -3.155) 3.455 11.703 ( -0.500 -0.242 -3.183) 3.231 13.997 ( -0.486 0.572 2.751) 2.852 14.009 ( -0.490 -0.609 2.587) 2.702 14.329 ( 0.567 0.305 -0.267) 0.697 14.335 ( 0.585 -0.280 -0.371) 0.747 ======================= Grid point 33 (21/58) ======================= q-point: (-0.29 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( -21.974 8.160 -0.430) 23.444 1.409 ( -9.315 -22.557 9.196) 26.080 1.570 ( -26.815 21.846 -7.477) 35.387 1.920 ( -25.651 -14.370 8.362) 30.568 2.070 ( -30.590 11.715 8.611) 33.870 2.193 ( -6.476 5.365 1.700) 8.580 2.329 ( -1.332 8.175 -1.193) 8.368 2.364 ( -2.108 -2.235 -1.755) 3.538 2.458 ( 2.523 -2.834 0.116) 3.796 2.496 ( -6.855 -8.102 -5.114) 11.780 2.535 ( -9.564 -1.969 2.624) 10.111 2.611 ( 1.294 5.145 3.197) 6.194 2.630 ( -1.523 -5.136 5.825) 7.914 2.717 ( -6.972 -0.454 -0.734) 7.025 2.757 ( 4.406 2.224 -3.797) 6.226 2.827 ( 10.499 -3.147 3.317) 11.452 2.960 ( -2.507 3.722 0.553) 4.522 3.014 ( 3.663 -4.549 -5.304) 7.890 3.062 ( 5.648 2.195 0.180) 6.062 3.092 ( 0.560 -1.227 -2.683) 3.003 3.128 ( -2.615 -3.118 1.127) 4.223 3.181 ( 7.239 -2.029 -3.747) 8.400 3.203 ( 2.878 -1.007 -1.927) 3.607 3.273 ( 2.099 -1.486 2.571) 3.636 3.367 ( 8.963 1.251 -0.864) 9.091 3.383 ( 6.449 1.187 -7.376) 9.869 3.400 ( -2.156 0.696 -0.301) 2.285 3.409 ( 7.283 -2.034 -7.000) 10.304 3.470 ( 2.775 -0.736 -2.395) 3.739 3.485 ( 6.099 3.198 -2.062) 7.188 3.501 ( 5.611 -0.099 -2.154) 6.011 3.607 ( 7.095 -4.269 -3.187) 8.872 3.652 ( 9.090 2.373 -0.109) 9.395 3.705 ( 2.582 0.695 1.185) 2.924 3.721 ( -1.427 -1.636 0.063) 2.172 3.767 ( -2.748 -4.826 -2.891) 6.260 3.824 ( -0.671 4.341 -4.518) 6.302 3.865 ( -2.078 0.620 -3.377) 4.014 3.958 ( -2.073 5.424 -2.760) 6.429 4.030 ( -4.128 0.669 -1.385) 4.405 4.161 ( 1.553 2.460 2.379) 3.758 4.215 ( 6.402 -0.578 3.658) 7.396 4.308 ( -2.125 2.225 -3.440) 4.615 4.338 ( -3.896 -1.516 2.291) 4.767 4.444 ( -0.180 -2.844 2.136) 3.561 4.445 ( 0.801 0.855 -3.303) 3.505 4.484 ( -2.725 0.353 -3.411) 4.380 4.574 ( -0.019 -4.211 -5.521) 6.944 4.693 ( -2.368 7.510 -1.580) 8.031 4.758 ( -2.962 7.806 -6.076) 10.326 4.842 ( -7.348 -6.958 -7.985) 12.890 4.901 ( -4.328 1.298 -6.182) 7.657 4.918 ( -2.218 -7.534 -6.201) 10.007 4.942 ( -4.505 -3.531 -6.911) 8.974 5.064 ( -5.939 3.151 -6.162) 9.120 5.137 ( -6.319 -2.610 -6.440) 9.392 5.362 ( 1.380 2.604 7.784) 8.323 5.377 ( 2.817 2.808 2.683) 4.798 5.448 ( -1.093 -2.804 6.610) 7.263 5.469 ( 1.929 -3.735 3.070) 5.206 5.511 ( -3.251 3.858 6.064) 7.888 5.565 ( -1.262 0.035 0.486) 1.353 5.591 ( 1.348 0.506 -0.595) 1.558 5.620 ( 5.078 0.110 -0.913) 5.160 5.798 ( 1.711 0.767 3.869) 4.299 5.874 ( 1.419 -4.892 1.638) 5.350 5.927 ( 2.492 1.923 1.798) 3.625 5.941 ( 2.401 0.595 0.220) 2.483 5.982 ( -0.301 2.607 0.469) 2.666 6.016 ( -1.374 -0.606 0.398) 1.554 6.053 ( 2.265 2.043 2.027) 3.662 6.081 ( 0.229 -1.178 2.396) 2.680 6.129 ( 0.112 0.405 0.742) 0.853 6.153 ( 1.485 -1.267 -0.727) 2.083 6.208 ( 2.198 2.743 0.459) 3.545 6.249 ( 2.431 -1.360 0.305) 2.802 6.294 ( 2.056 0.578 -2.636) 3.392 6.306 ( 3.374 -0.381 -3.080) 4.584 6.485 ( 2.058 0.918 0.992) 2.462 6.516 ( 3.173 -1.917 2.899) 4.706 6.641 ( 0.442 2.687 4.357) 5.138 6.697 ( 0.281 -2.841 3.415) 4.451 6.784 ( 0.716 2.229 0.832) 2.485 6.839 ( 1.325 -3.447 -1.148) 3.867 7.191 ( 1.968 3.154 1.513) 4.014 7.233 ( 1.628 -0.994 2.616) 3.238 7.263 ( -0.559 0.414 4.751) 4.802 7.280 ( 1.073 -0.969 5.056) 5.259 9.735 ( -1.470 0.407 5.576) 5.781 9.747 ( -1.322 -0.845 7.544) 7.706 10.021 ( 2.429 3.705 2.315) 4.999 10.085 ( 4.165 -2.599 2.521) 5.519 10.220 ( 1.898 1.233 6.916) 7.277 10.246 ( 1.150 -1.290 6.750) 6.967 10.853 ( 0.092 1.738 1.003) 2.008 10.882 ( 0.090 -1.011 2.339) 2.549 11.048 ( 0.794 0.576 3.149) 3.299 11.065 ( 0.780 -0.996 4.040) 4.234 11.385 ( -2.219 2.263 0.114) 3.172 11.437 ( -0.462 -2.615 0.511) 2.704 11.526 ( 1.134 -0.026 -3.195) 3.390 11.538 ( -0.066 -1.659 -6.346) 6.559 11.640 ( -1.102 1.756 -5.225) 5.621 11.662 ( -0.777 -0.643 -4.603) 4.712 14.008 ( -0.595 0.464 2.761) 2.862 14.018 ( -0.704 -0.505 2.657) 2.795 14.337 ( 0.369 0.361 -0.344) 0.620 14.344 ( 0.489 -0.315 -0.367) 0.688 ======================= Grid point 34 (22/58) ======================= q-point: (-0.14 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( -6.645 27.684 16.619) 32.966 1.019 ( -22.386 27.945 0.649) 35.811 1.398 ( -10.075 -23.486 17.271) 30.845 1.467 ( -34.460 16.888 22.123) 44.296 1.511 ( -17.120 -23.120 5.720) 29.332 1.994 ( -13.190 -13.793 5.697) 19.916 2.130 ( -17.108 -5.338 10.240) 20.640 2.307 ( 0.430 1.690 -0.513) 1.818 2.351 ( -2.241 -7.326 2.735) 8.134 2.398 ( -4.280 -5.097 0.882) 6.714 2.494 ( -2.739 10.871 0.335) 11.216 2.659 ( 0.435 16.796 4.606) 17.421 2.727 ( -0.328 -1.255 1.131) 1.720 2.759 ( 4.328 -1.055 -0.665) 4.504 2.816 ( 4.867 -3.746 4.327) 7.513 2.881 ( 2.311 1.523 -5.774) 6.403 2.918 ( -6.905 4.407 2.524) 8.571 2.979 ( 3.156 -5.327 -4.769) 7.816 3.025 ( -5.701 -4.323 2.941) 7.735 3.074 ( -2.874 -5.195 1.930) 6.242 3.148 ( -3.509 -2.591 -4.350) 6.161 3.163 ( 0.005 -3.480 5.246) 6.296 3.257 ( -1.673 5.683 -6.412) 8.729 3.348 ( 5.333 4.286 4.639) 8.266 3.376 ( 2.192 1.637 -10.215) 10.575 3.453 ( 8.508 1.224 0.262) 8.600 3.464 ( 5.651 2.562 -1.032) 6.290 3.522 ( 5.612 -1.254 6.421) 8.619 3.566 ( 0.338 -2.640 -3.166) 4.136 3.607 ( 4.524 8.333 -4.103) 10.332 3.643 ( 7.594 1.738 -5.909) 9.778 3.678 ( 0.815 1.237 -2.395) 2.816 3.724 ( 5.940 -1.867 -3.474) 7.130 3.765 ( -0.017 -1.525 -2.377) 2.824 3.803 ( 11.336 -2.014 -4.772) 12.464 3.829 ( 1.943 -3.335 -9.617) 10.363 3.850 ( 6.399 0.747 -6.289) 9.003 3.901 ( 7.470 0.308 -7.073) 10.292 3.939 ( 8.597 0.388 -0.925) 8.656 4.031 ( 11.967 -3.660 1.159) 12.567 4.200 ( 0.806 3.753 0.765) 3.914 4.242 ( -6.394 -0.298 1.880) 6.671 4.284 ( 1.939 4.893 -1.705) 5.532 4.353 ( 0.054 -3.919 -1.632) 4.246 4.382 ( -2.169 -1.164 3.039) 3.911 4.474 ( 0.969 -3.008 1.204) 3.382 4.508 ( 1.460 1.129 0.948) 2.075 4.585 ( 4.552 -0.322 0.379) 4.579 4.619 ( -0.717 2.969 -3.822) 4.892 4.707 ( 0.137 1.306 -5.768) 5.916 4.728 ( 1.202 -3.663 0.692) 3.917 4.774 ( -2.452 -5.095 -2.714) 6.272 4.836 ( -4.381 -0.229 -3.951) 5.904 4.857 ( -0.397 0.857 1.265) 1.579 4.943 ( -3.523 0.503 1.033) 3.706 4.990 ( -3.815 -2.220 2.848) 5.253 5.327 ( -8.118 2.430 6.236) 10.521 5.369 ( -10.210 -0.946 4.938) 11.381 5.372 ( -9.053 0.253 2.896) 9.508 5.399 ( -5.786 -2.321 5.474) 8.296 5.532 ( 3.493 2.962 0.001) 4.580 5.561 ( 1.409 0.397 -0.128) 1.469 5.683 ( 5.915 1.827 -3.786) 7.257 5.725 ( 6.320 -0.528 -4.298) 7.661 5.854 ( 0.900 0.820 -1.113) 1.649 5.879 ( -2.051 -0.310 -1.346) 2.473 5.948 ( 1.724 1.161 -0.629) 2.172 5.962 ( 1.816 -0.031 -1.278) 2.221 5.994 ( 1.038 -0.068 0.838) 1.336 6.025 ( 0.873 -2.490 -0.133) 2.642 6.095 ( 0.851 2.566 1.692) 3.189 6.130 ( -0.182 -0.342 1.069) 1.137 6.147 ( 2.571 0.215 0.102) 2.582 6.158 ( 0.611 0.446 -1.731) 1.889 6.262 ( -0.018 -0.081 -2.706) 2.707 6.270 ( 1.316 1.697 -0.606) 2.231 6.325 ( 2.718 -0.754 -2.805) 3.978 6.339 ( 3.322 -0.886 -1.024) 3.587 6.500 ( -0.347 3.094 -2.503) 3.995 6.554 ( -0.966 -2.350 -0.862) 2.683 6.640 ( -3.014 1.372 1.660) 3.704 6.665 ( -3.092 -0.623 -1.420) 3.460 6.794 ( -0.915 1.122 -0.097) 1.452 6.827 ( -1.251 -2.382 -2.874) 3.937 7.215 ( -0.174 2.462 0.061) 2.469 7.246 ( -1.280 -0.925 1.224) 1.998 7.317 ( 0.422 0.256 2.163) 2.219 7.322 ( 0.514 -0.113 1.831) 1.905 9.744 ( -1.926 1.157 5.181) 5.647 9.789 ( -1.341 -4.093 8.573) 9.594 10.103 ( 4.192 5.875 0.255) 7.222 10.178 ( 3.414 -2.184 -0.945) 4.162 10.296 ( -0.367 0.126 4.831) 4.847 10.313 ( 0.826 -1.655 7.120) 7.357 10.846 ( -1.095 2.768 -0.255) 2.988 10.886 ( -1.394 -1.007 1.049) 2.015 11.068 ( -0.365 0.243 1.373) 1.442 11.087 ( -0.674 -1.585 2.014) 2.650 11.341 ( -1.855 2.236 -0.352) 2.927 11.393 ( -3.149 -2.854 -3.464) 5.483 11.515 ( 1.285 1.106 -0.060) 1.697 11.551 ( 2.351 -1.700 0.427) 2.933 11.588 ( 0.297 1.747 -2.319) 2.919 11.612 ( -0.007 -0.583 -3.105) 3.160 14.015 ( -0.825 0.290 2.363) 2.520 14.021 ( -0.982 -0.391 2.401) 2.623 14.337 ( 0.151 0.500 -0.805) 0.959 14.347 ( 0.266 -0.420 -0.734) 0.887 ======================= Grid point 42 (23/58) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( -10.205 0.000 31.908) 33.500 1.278 ( 8.999 0.000 32.223) 33.456 1.726 ( -7.945 0.000 1.913) 8.172 1.786 ( -7.519 0.000 20.848) 22.162 1.821 ( -9.946 0.000 9.606) 13.828 1.883 ( -5.112 0.000 29.396) 29.837 1.928 ( -20.120 0.000 13.054) 23.984 2.377 ( -2.113 0.000 0.804) 2.261 2.502 ( -0.226 0.000 2.894) 2.903 2.535 ( -4.677 0.000 2.707) 5.403 2.591 ( -3.001 0.000 3.352) 4.499 2.677 ( 4.105 0.000 1.660) 4.428 2.698 ( 0.230 0.000 -2.001) 2.014 2.735 ( -5.218 0.000 1.151) 5.343 2.843 ( -2.478 0.000 -3.280) 4.111 2.871 ( 1.214 0.000 3.945) 4.127 2.921 ( 7.322 0.000 -4.796) 8.753 2.970 ( -4.664 0.000 -4.228) 6.295 3.002 ( -4.559 0.000 -1.878) 4.930 3.091 ( -4.694 0.000 0.848) 4.770 3.140 ( 1.072 0.000 5.557) 5.660 3.190 ( 1.277 0.000 3.891) 4.095 3.239 ( 0.570 0.000 8.244) 8.264 3.340 ( 0.479 0.000 -2.218) 2.270 3.397 ( 1.776 0.000 -8.286) 8.474 3.423 ( -2.804 0.000 -4.234) 5.078 3.496 ( 1.326 0.000 0.460) 1.403 3.578 ( 9.837 0.000 -3.184) 10.340 3.609 ( 3.400 0.000 -6.788) 7.592 3.649 ( 7.794 0.000 -7.822) 11.043 3.659 ( -2.409 0.000 -4.610) 5.202 3.673 ( 6.703 0.000 8.638) 10.934 3.706 ( 4.217 0.000 -3.663) 5.586 3.766 ( 13.468 0.000 1.519) 13.554 3.809 ( 0.316 0.000 2.800) 2.818 3.843 ( 3.747 0.000 -0.185) 3.752 3.897 ( 16.513 0.000 -8.695) 18.662 3.898 ( 12.663 0.000 -3.713) 13.197 3.990 ( 12.464 0.000 -7.222) 14.405 4.134 ( 7.423 0.000 -5.059) 8.983 4.168 ( -6.307 0.000 -4.071) 7.507 4.252 ( -6.805 0.000 -2.625) 7.294 4.285 ( 3.163 0.000 6.713) 7.421 4.290 ( 2.768 0.000 2.968) 4.058 4.350 ( -3.969 0.000 0.501) 4.000 4.472 ( 5.775 0.000 3.882) 6.959 4.535 ( 6.271 0.000 11.956) 13.501 4.753 ( 10.314 0.000 1.001) 10.363 4.757 ( 0.820 0.000 0.426) 0.924 4.909 ( 3.792 0.000 8.052) 8.900 4.933 ( 3.734 0.000 8.197) 9.007 4.973 ( 2.039 0.000 1.324) 2.431 5.038 ( 7.530 0.000 7.103) 10.351 5.075 ( -7.095 0.000 -1.772) 7.313 5.102 ( 3.949 0.000 6.649) 7.733 5.108 ( 0.784 0.000 7.990) 8.028 5.207 ( 8.006 0.000 7.486) 10.960 5.252 ( -2.717 0.000 0.158) 2.722 5.308 ( -10.025 0.000 0.678) 10.048 5.426 ( -3.428 0.000 -0.117) 3.430 5.494 ( -4.173 0.000 -3.685) 5.567 5.516 ( -3.466 0.000 -8.618) 9.289 5.621 ( 0.529 0.000 -4.566) 4.596 5.643 ( 3.809 0.000 0.292) 3.820 5.711 ( -2.025 0.000 4.024) 4.505 5.745 ( -2.493 0.000 -6.916) 7.351 5.805 ( -4.272 0.000 -5.910) 7.292 5.908 ( -1.380 0.000 -1.690) 2.182 5.961 ( -2.084 0.000 -2.255) 3.070 5.999 ( -3.772 0.000 -4.097) 5.570 6.054 ( -1.816 0.000 -1.610) 2.427 6.065 ( 0.186 0.000 -0.691) 0.716 6.114 ( -2.279 0.000 -2.047) 3.064 6.155 ( -2.169 0.000 -6.932) 7.264 6.195 ( -0.167 0.000 -1.682) 1.690 6.268 ( 2.616 0.000 -2.155) 3.390 6.293 ( 2.691 0.000 -1.376) 3.023 6.327 ( 0.272 0.000 -0.892) 0.932 6.420 ( 0.487 0.000 0.915) 1.037 6.442 ( -3.203 0.000 -3.854) 5.011 6.539 ( -1.963 0.000 -2.082) 2.862 6.565 ( -7.218 0.000 -1.011) 7.289 6.677 ( -1.570 0.000 -2.545) 2.990 6.678 ( -3.916 0.000 -2.701) 4.757 7.161 ( -1.012 0.000 -1.733) 2.007 7.226 ( -1.673 0.000 -0.522) 1.752 7.227 ( -3.033 0.000 -1.465) 3.368 7.255 ( -2.896 0.000 -2.753) 3.996 9.764 ( -2.473 0.000 1.360) 2.822 9.915 ( -5.695 0.000 -1.463) 5.880 9.927 ( -1.206 0.000 -2.766) 3.017 10.076 ( -2.175 0.000 -5.937) 6.323 10.349 ( -5.917 0.000 5.595) 8.144 10.383 ( -8.874 0.000 5.551) 10.467 10.768 ( 0.153 0.000 -1.742) 1.749 10.831 ( -1.746 0.000 -2.806) 3.305 11.060 ( -1.763 0.000 1.194) 2.129 11.105 ( -3.338 0.000 1.051) 3.500 11.287 ( 0.027 0.000 -0.958) 0.959 11.361 ( 2.912 0.000 -3.251) 4.364 11.468 ( 1.220 0.000 -2.702) 2.965 11.539 ( 3.127 0.000 -4.287) 5.306 11.739 ( 2.312 0.000 4.533) 5.088 11.834 ( 6.103 0.000 1.111) 6.203 14.053 ( -1.874 0.000 2.830) 3.394 14.067 ( -2.004 0.000 3.008) 3.614 14.289 ( 0.325 0.000 -2.374) 2.396 14.318 ( 0.295 0.000 -2.054) 2.075 ======================= Grid point 43 (24/58) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( -3.475 0.000 25.814) 26.047 1.676 ( -4.584 0.000 8.820) 9.940 1.678 ( -5.001 0.000 7.512) 9.024 1.704 ( -2.473 0.000 10.926) 11.202 1.782 ( -3.353 0.000 13.350) 13.765 1.806 ( 14.749 0.000 27.157) 30.904 2.258 ( 1.112 0.000 1.340) 1.742 2.353 ( -10.278 0.000 0.713) 10.302 2.354 ( 3.745 0.000 19.283) 19.644 2.448 ( -5.823 0.000 -12.293) 13.603 2.504 ( -0.894 0.000 6.190) 6.254 2.637 ( -4.339 0.000 -0.923) 4.436 2.711 ( -7.572 0.000 -2.353) 7.929 2.729 ( 5.819 0.000 6.963) 9.074 2.760 ( -1.099 0.000 -6.132) 6.230 2.824 ( -8.108 0.000 -8.393) 11.670 2.858 ( -2.498 0.000 -0.507) 2.549 2.947 ( 3.423 0.000 0.908) 3.541 3.093 ( -1.235 0.000 0.452) 1.315 3.130 ( -1.445 0.000 -7.475) 7.613 3.164 ( 7.140 0.000 4.181) 8.274 3.203 ( -3.348 0.000 1.720) 3.764 3.230 ( 3.267 0.000 -2.283) 3.985 3.299 ( -4.860 0.000 -1.649) 5.132 3.342 ( 1.210 0.000 2.375) 2.666 3.387 ( 2.211 0.000 -4.010) 4.579 3.433 ( -4.367 0.000 -2.614) 5.090 3.529 ( 0.545 0.000 -10.122) 10.137 3.632 ( 2.387 0.000 -4.499) 5.093 3.692 ( 2.384 0.000 -2.531) 3.477 3.715 ( 5.318 0.000 -3.888) 6.588 3.789 ( -1.727 0.000 6.487) 6.713 3.833 ( 2.053 0.000 5.801) 6.153 3.892 ( 2.650 0.000 1.795) 3.201 3.947 ( 6.124 0.000 -0.779) 6.174 4.006 ( 1.386 0.000 -1.119) 1.781 4.055 ( -7.913 0.000 0.149) 7.914 4.087 ( 12.982 0.000 1.099) 13.028 4.108 ( 6.734 0.000 3.636) 7.653 4.136 ( 4.726 0.000 2.852) 5.520 4.203 ( 6.146 0.000 -0.264) 6.151 4.248 ( 0.354 0.000 0.557) 0.660 4.285 ( 10.000 0.000 -7.200) 12.322 4.387 ( 2.457 0.000 3.644) 4.395 4.508 ( 8.642 0.000 6.874) 11.042 4.567 ( -1.370 0.000 2.808) 3.124 4.695 ( 3.301 0.000 0.991) 3.447 4.778 ( 0.518 0.000 1.925) 1.994 4.875 ( -5.507 0.000 2.761) 6.160 4.905 ( -0.832 0.000 -2.582) 2.713 4.968 ( -4.921 0.000 -0.880) 4.999 5.023 ( 0.129 0.000 7.180) 7.181 5.038 ( 3.122 0.000 1.480) 3.455 5.123 ( -0.440 0.000 3.240) 3.270 5.144 ( 2.008 0.000 0.291) 2.029 5.163 ( -1.455 0.000 -0.491) 1.535 5.247 ( 4.129 0.000 2.415) 4.783 5.252 ( 1.518 0.000 2.896) 3.270 5.394 ( -0.104 0.000 -2.070) 2.073 5.412 ( 1.604 0.000 1.246) 2.031 5.452 ( 2.240 0.000 -3.501) 4.156 5.464 ( 4.954 0.000 -1.875) 5.297 5.575 ( -2.369 0.000 -6.645) 7.055 5.630 ( -1.069 0.000 -9.028) 9.091 5.671 ( -2.378 0.000 0.979) 2.571 5.672 ( -0.990 0.000 0.501) 1.110 5.749 ( -0.862 0.000 3.484) 3.589 5.792 ( -9.076 0.000 -7.143) 11.550 5.863 ( -2.216 0.000 -1.351) 2.595 5.914 ( 0.375 0.000 1.663) 1.705 5.953 ( -4.145 0.000 -3.112) 5.184 6.003 ( -3.629 0.000 -0.922) 3.745 6.103 ( 0.336 0.000 0.361) 0.493 6.143 ( 3.232 0.000 -5.034) 5.982 6.180 ( -0.389 0.000 -0.004) 0.389 6.263 ( 0.377 0.000 -4.851) 4.865 6.288 ( -1.978 0.000 -0.958) 2.197 6.344 ( 1.540 0.000 -0.284) 1.566 6.403 ( -2.432 0.000 0.638) 2.514 6.405 ( 0.710 0.000 -0.510) 0.875 6.431 ( -2.657 0.000 -2.862) 3.905 6.515 ( 0.724 0.000 0.609) 0.946 6.602 ( -2.704 0.000 -0.987) 2.878 6.641 ( 0.052 0.000 -2.407) 2.408 7.132 ( -0.507 0.000 -1.301) 1.397 7.173 ( -1.994 0.000 0.464) 2.047 7.185 ( -0.977 0.000 -1.551) 1.833 7.212 ( -0.641 0.000 0.151) 0.658 9.741 ( -0.967 0.000 2.048) 2.265 9.812 ( -3.875 0.000 1.451) 4.138 9.890 ( -0.121 0.000 -2.332) 2.335 9.990 ( -1.825 0.000 -4.145) 4.529 10.265 ( -7.074 0.000 6.792) 9.807 10.277 ( -6.034 0.000 7.292) 9.465 10.772 ( 1.403 0.000 -0.460) 1.476 10.792 ( -0.280 0.000 -1.121) 1.156 11.032 ( -2.100 0.000 1.168) 2.403 11.048 ( -3.126 0.000 0.657) 3.195 11.299 ( 1.771 0.000 -0.728) 1.915 11.387 ( 2.550 0.000 -3.304) 4.174 11.479 ( 1.794 0.000 -2.657) 3.206 11.561 ( 2.450 0.000 -5.083) 5.643 11.785 ( -0.574 0.000 2.884) 2.940 11.871 ( -1.396 0.000 -1.336) 1.932 14.040 ( -1.668 0.000 3.045) 3.472 14.054 ( -1.684 0.000 3.269) 3.678 14.281 ( 0.752 0.000 -2.082) 2.214 14.309 ( 0.466 0.000 -1.912) 1.968 ======================= Grid point 44 (25/58) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( 11.488 0.000 12.768) 17.175 1.696 ( 5.888 0.000 1.359) 6.043 1.766 ( 7.320 0.000 8.105) 10.922 1.885 ( 4.187 0.000 10.661) 11.454 1.885 ( 9.532 0.000 11.123) 14.648 2.163 ( -5.776 0.000 -4.157) 7.117 2.215 ( 0.843 0.000 -5.717) 5.778 2.283 ( -0.270 0.000 -8.031) 8.036 2.326 ( -6.640 0.000 1.177) 6.744 2.372 ( 15.490 0.000 22.788) 27.554 2.460 ( -6.175 0.000 -8.782) 10.735 2.503 ( -13.009 0.000 -10.837) 16.931 2.555 ( -2.396 0.000 -5.456) 5.959 2.681 ( -2.674 0.000 -6.223) 6.773 2.691 ( 2.203 0.000 0.712) 2.315 2.895 ( 0.717 0.000 -1.378) 1.553 2.901 ( 4.421 0.000 7.493) 8.700 2.947 ( -11.572 0.000 -3.169) 11.998 2.977 ( -4.045 0.000 -15.508) 16.027 3.024 ( -7.688 0.000 -8.852) 11.725 3.106 ( -2.232 0.000 -0.954) 2.428 3.160 ( 8.727 0.000 8.282) 12.031 3.194 ( 1.502 0.000 -0.822) 1.713 3.313 ( -2.045 0.000 -4.907) 5.316 3.357 ( 4.560 0.000 3.184) 5.562 3.429 ( 2.944 0.000 5.613) 6.338 3.503 ( -2.164 0.000 -4.476) 4.972 3.573 ( 4.336 0.000 -2.606) 5.059 3.644 ( -0.143 0.000 -2.720) 2.724 3.679 ( -3.120 0.000 5.613) 6.422 3.706 ( -5.418 0.000 0.172) 5.420 3.774 ( -7.079 0.000 -0.157) 7.081 3.810 ( 5.913 0.000 9.990) 11.609 3.898 ( -1.727 0.000 4.186) 4.529 3.990 ( -1.944 0.000 2.774) 3.388 4.013 ( 5.998 0.000 -5.473) 8.120 4.044 ( -6.367 0.000 2.021) 6.681 4.155 ( -4.619 0.000 -1.370) 4.818 4.201 ( 1.145 0.000 0.638) 1.311 4.204 ( -2.359 0.000 3.120) 3.911 4.227 ( -2.306 0.000 6.512) 6.908 4.331 ( 2.160 0.000 0.990) 2.376 4.344 ( -3.415 0.000 -1.935) 3.925 4.466 ( 2.592 0.000 -4.920) 5.561 4.502 ( -11.636 0.000 -3.090) 12.039 4.514 ( 1.204 0.000 1.227) 1.719 4.743 ( -6.985 0.000 -2.798) 7.525 4.745 ( 3.680 0.000 0.313) 3.694 4.810 ( -0.491 0.000 -3.773) 3.805 4.858 ( 1.833 0.000 -3.860) 4.273 4.989 ( -2.008 0.000 -1.089) 2.284 4.989 ( 4.097 0.000 -3.558) 5.426 5.099 ( 3.322 0.000 -0.489) 3.358 5.164 ( 1.818 0.000 4.542) 4.892 5.169 ( 1.464 0.000 4.006) 4.265 5.225 ( -4.458 0.000 -2.969) 5.356 5.294 ( 4.423 0.000 2.666) 5.165 5.296 ( 1.278 0.000 -1.253) 1.790 5.353 ( -1.186 0.000 -4.501) 4.654 5.368 ( -3.307 0.000 -2.496) 4.143 5.388 ( 0.338 0.000 -4.398) 4.411 5.460 ( -3.766 0.000 -2.674) 4.619 5.521 ( 2.701 0.000 -0.974) 2.871 5.552 ( 0.034 0.000 -5.090) 5.090 5.647 ( -1.471 0.000 -5.489) 5.683 5.685 ( -3.400 0.000 0.774) 3.487 5.723 ( 2.249 0.000 3.539) 4.194 5.784 ( 4.103 0.000 6.145) 7.389 5.842 ( 1.489 0.000 0.839) 1.709 5.871 ( -0.365 0.000 -2.830) 2.854 5.954 ( 0.920 0.000 0.242) 0.952 6.012 ( 4.072 0.000 4.139) 5.806 6.128 ( 0.095 0.000 3.464) 3.465 6.181 ( 1.678 0.000 -0.867) 1.889 6.203 ( 1.082 0.000 4.008) 4.151 6.253 ( 1.007 0.000 -0.930) 1.370 6.267 ( -0.597 0.000 2.799) 2.862 6.354 ( -2.044 0.000 -0.159) 2.051 6.361 ( 0.488 0.000 -0.192) 0.525 6.392 ( 0.424 0.000 -2.027) 2.071 6.395 ( -0.767 0.000 -0.528) 0.932 6.550 ( -1.604 0.000 -0.233) 1.621 6.598 ( 5.272 0.000 3.085) 6.109 6.653 ( 3.507 0.000 -3.605) 5.030 7.120 ( -0.507 0.000 0.715) 0.877 7.164 ( 0.244 0.000 2.369) 2.382 7.176 ( 0.806 0.000 -0.619) 1.016 7.220 ( 0.658 0.000 1.678) 1.802 9.754 ( -0.221 0.000 3.765) 3.771 9.792 ( -0.922 0.000 4.917) 5.003 9.893 ( 1.584 0.000 -0.520) 1.667 9.955 ( 0.166 0.000 -0.419) 0.451 10.206 ( -4.733 0.000 8.573) 9.792 10.246 ( -3.558 0.000 9.134) 9.803 10.804 ( 1.345 0.000 0.539) 1.449 10.819 ( 2.552 0.000 1.037) 2.754 10.998 ( -2.024 0.000 2.175) 2.971 11.001 ( -1.956 0.000 1.783) 2.646 11.340 ( 2.598 0.000 -0.481) 2.642 11.412 ( 2.268 0.000 -2.811) 3.612 11.489 ( 1.432 0.000 -3.283) 3.582 11.556 ( 1.454 0.000 -5.672) 5.856 11.767 ( -2.218 0.000 0.191) 2.226 11.794 ( -4.176 0.000 -2.397) 4.815 14.037 ( -1.265 0.000 3.690) 3.901 14.053 ( -1.097 0.000 3.602) 3.765 14.286 ( 1.153 0.000 -1.549) 1.931 14.308 ( 0.743 0.000 -1.577) 1.743 ======================= Grid point 45 (26/58) ======================= q-point: (-0.57 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 9.993 0.000 -8.002) 12.802 1.908 ( 15.949 0.000 1.901) 16.062 1.989 ( -8.369 0.000 -5.619) 10.081 2.002 ( 2.279 0.000 3.464) 4.147 2.071 ( 6.109 0.000 5.283) 8.077 2.109 ( -4.624 0.000 -3.698) 5.921 2.164 ( 1.264 0.000 -6.196) 6.324 2.225 ( 0.309 0.000 -4.515) 4.525 2.272 ( 12.579 0.000 6.676) 14.241 2.312 ( 7.447 0.000 -6.584) 9.940 2.353 ( 1.502 0.000 -5.975) 6.161 2.488 ( 1.530 0.000 -2.755) 3.152 2.566 ( -1.641 0.000 -8.124) 8.288 2.609 ( -8.184 0.000 -4.361) 9.273 2.733 ( -5.036 0.000 -13.422) 14.336 2.758 ( 6.124 0.000 -5.904) 8.507 2.822 ( 7.000 0.000 8.330) 10.881 2.835 ( -0.710 0.000 -8.547) 8.577 2.884 ( 2.110 0.000 -8.415) 8.675 3.019 ( 1.191 0.000 4.952) 5.093 3.111 ( -6.298 0.000 3.174) 7.053 3.160 ( -1.695 0.000 -5.687) 5.934 3.297 ( 1.650 0.000 1.330) 2.119 3.310 ( 2.168 0.000 4.240) 4.762 3.390 ( -4.675 0.000 -5.165) 6.967 3.461 ( -4.983 0.000 4.632) 6.803 3.465 ( 1.671 0.000 1.588) 2.305 3.513 ( -2.448 0.000 6.356) 6.811 3.560 ( -6.618 0.000 6.250) 9.103 3.634 ( -5.040 0.000 -1.164) 5.173 3.658 ( -2.851 0.000 -3.541) 4.546 3.741 ( -2.104 0.000 11.291) 11.486 3.806 ( -5.287 0.000 -3.902) 6.571 3.882 ( -9.958 0.000 -5.536) 11.393 3.929 ( -8.456 0.000 5.465) 10.068 3.951 ( -2.678 0.000 0.325) 2.697 4.028 ( -4.112 0.000 2.452) 4.787 4.068 ( -1.335 0.000 0.200) 1.350 4.093 ( -5.286 0.000 6.440) 8.332 4.154 ( -5.617 0.000 3.330) 6.530 4.216 ( -7.729 0.000 3.397) 8.442 4.259 ( 1.702 0.000 -1.286) 2.133 4.292 ( -8.669 0.000 6.420) 10.787 4.354 ( 0.888 0.000 2.706) 2.848 4.394 ( -1.469 0.000 -3.739) 4.017 4.509 ( -6.472 0.000 -4.781) 8.047 4.577 ( -10.019 0.000 -9.811) 14.023 4.651 ( 3.628 0.000 2.568) 4.445 4.822 ( -3.931 0.000 -8.795) 9.633 4.864 ( -4.062 0.000 -5.799) 7.080 4.882 ( 2.423 0.000 -4.643) 5.237 5.008 ( 0.257 0.000 -6.594) 6.599 5.047 ( -0.331 0.000 -5.989) 5.998 5.102 ( -1.868 0.000 -9.124) 9.314 5.194 ( -2.733 0.000 -6.068) 6.655 5.214 ( -3.774 0.000 -2.918) 4.771 5.266 ( 2.636 0.000 -3.928) 4.730 5.298 ( 3.714 0.000 -0.388) 3.734 5.418 ( 1.967 0.000 -0.665) 2.077 5.426 ( 2.658 0.000 2.157) 3.424 5.434 ( -0.476 0.000 0.064) 0.480 5.479 ( 3.810 0.000 5.558) 6.738 5.500 ( 4.693 0.000 6.062) 7.666 5.570 ( -0.455 0.000 3.425) 3.455 5.634 ( 3.970 0.000 4.258) 5.821 5.679 ( 4.899 0.000 2.248) 5.390 5.820 ( 4.711 0.000 1.496) 4.943 5.857 ( 2.342 0.000 -0.730) 2.454 5.914 ( 3.149 0.000 -0.009) 3.149 5.932 ( 5.677 0.000 2.089) 6.049 6.024 ( 0.986 0.000 0.561) 1.135 6.067 ( -1.328 0.000 -1.784) 2.224 6.127 ( 0.008 0.000 3.074) 3.074 6.154 ( -1.182 0.000 1.983) 2.308 6.227 ( -3.903 0.000 0.802) 3.984 6.258 ( -0.125 0.000 1.253) 1.260 6.284 ( -1.670 0.000 0.262) 1.690 6.309 ( -2.094 0.000 -1.007) 2.323 6.373 ( 3.376 0.000 1.629) 3.748 6.409 ( 2.977 0.000 -3.623) 4.689 6.481 ( 5.281 0.000 5.407) 7.558 6.582 ( 3.985 0.000 4.625) 6.105 6.706 ( 3.439 0.000 -1.633) 3.807 6.727 ( 4.693 0.000 1.919) 5.070 7.128 ( 0.061 0.000 2.552) 2.553 7.200 ( 1.384 0.000 0.639) 1.524 7.218 ( 2.319 0.000 4.337) 4.918 7.262 ( 1.447 0.000 3.392) 3.688 9.788 ( -0.212 0.000 5.571) 5.575 9.831 ( -0.509 0.000 7.329) 7.346 9.938 ( 2.237 0.000 1.163) 2.521 9.987 ( 2.008 0.000 2.551) 3.246 10.211 ( -2.100 0.000 9.683) 9.908 10.276 ( -1.199 0.000 10.213) 10.283 10.824 ( 0.530 0.000 -0.996) 1.128 10.856 ( 1.164 0.000 -1.471) 1.876 11.017 ( 0.712 0.000 5.916) 5.959 11.031 ( 1.728 0.000 6.467) 6.694 11.387 ( 2.326 0.000 -0.169) 2.332 11.425 ( 0.678 0.000 -2.012) 2.123 11.481 ( 0.604 0.000 -3.666) 3.716 11.536 ( 1.099 0.000 -5.814) 5.917 11.694 ( -2.952 0.000 -3.871) 4.868 11.704 ( -3.127 0.000 -2.631) 4.087 14.046 ( -0.970 0.000 4.241) 4.351 14.065 ( -0.809 0.000 3.908) 3.991 14.301 ( 1.255 0.000 -1.108) 1.674 14.313 ( 0.926 0.000 -1.313) 1.607 ======================= Grid point 46 (27/58) ======================= q-point: (-0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( -20.669 0.000 -3.640) 20.987 1.603 ( -24.618 0.000 -13.474) 28.064 2.007 ( 2.379 0.000 7.146) 7.532 2.076 ( -2.657 0.000 10.379) 10.714 2.149 ( 4.444 0.000 -7.568) 8.776 2.223 ( 9.087 0.000 -9.794) 13.361 2.243 ( 0.878 0.000 -15.601) 15.626 2.310 ( 4.139 0.000 2.006) 4.599 2.380 ( 13.434 0.000 -2.626) 13.688 2.432 ( 13.716 0.000 -4.529) 14.445 2.524 ( 11.073 0.000 -5.893) 12.543 2.622 ( 4.862 0.000 -5.697) 7.490 2.645 ( 7.378 0.000 9.258) 11.839 2.677 ( 9.199 0.000 5.505) 10.720 2.727 ( -2.972 0.000 2.777) 4.068 2.755 ( 0.089 0.000 -10.722) 10.722 2.788 ( 4.201 0.000 -9.865) 10.722 2.852 ( 2.826 0.000 -7.826) 8.320 2.902 ( 13.060 0.000 -2.095) 13.227 2.924 ( -0.755 0.000 -2.619) 2.725 2.968 ( -3.983 0.000 -4.721) 6.177 3.151 ( 1.452 0.000 -2.921) 3.262 3.203 ( -20.585 0.000 8.515) 22.277 3.264 ( -4.509 0.000 -2.102) 4.974 3.383 ( -9.049 0.000 -10.786) 14.079 3.394 ( -6.305 0.000 -0.668) 6.340 3.426 ( -3.418 0.000 9.614) 10.203 3.474 ( 6.573 0.000 9.559) 11.601 3.486 ( -2.077 0.000 1.119) 2.359 3.598 ( -1.814 0.000 -1.175) 2.162 3.641 ( 1.037 0.000 7.774) 7.843 3.669 ( -9.370 0.000 5.287) 10.759 3.671 ( -5.564 0.000 -5.697) 7.963 3.758 ( -12.476 0.000 6.451) 14.046 3.779 ( -2.982 0.000 8.941) 9.426 3.815 ( -5.840 0.000 -8.064) 9.956 3.931 ( -2.550 0.000 2.940) 3.892 3.979 ( -7.989 0.000 2.025) 8.242 4.065 ( -13.651 0.000 4.880) 14.497 4.074 ( 0.788 0.000 4.943) 5.005 4.102 ( -3.483 0.000 2.118) 4.076 4.188 ( -4.672 0.000 5.042) 6.873 4.292 ( 5.692 0.000 -5.472) 7.896 4.332 ( -7.470 0.000 -4.440) 8.690 4.381 ( 0.625 0.000 3.199) 3.260 4.450 ( 3.268 0.000 3.976) 5.147 4.476 ( 1.100 0.000 -0.564) 1.236 4.640 ( -5.929 0.000 -0.113) 5.930 4.663 ( -3.011 0.000 -5.321) 6.114 4.735 ( -0.447 0.000 -2.197) 2.242 4.874 ( -5.717 0.000 -9.190) 10.824 4.940 ( -0.130 0.000 -6.436) 6.438 4.971 ( -2.685 0.000 -6.820) 7.329 5.006 ( -6.222 0.000 -8.257) 10.339 5.029 ( -1.657 0.000 -7.523) 7.703 5.094 ( 0.181 0.000 -6.595) 6.597 5.294 ( 0.223 0.000 -1.898) 1.911 5.302 ( 2.386 0.000 -2.503) 3.457 5.457 ( 3.385 0.000 1.763) 3.817 5.459 ( 6.061 0.000 -2.600) 6.595 5.530 ( 5.611 0.000 2.380) 6.095 5.631 ( 1.728 0.000 6.863) 7.078 5.637 ( 0.472 0.000 9.300) 9.312 5.663 ( 1.220 0.000 7.738) 7.833 5.790 ( 4.730 0.000 4.907) 6.816 5.838 ( 7.582 0.000 2.886) 8.113 5.865 ( -1.183 0.000 -3.895) 4.071 5.891 ( 1.989 0.000 -1.138) 2.292 5.938 ( 2.841 0.000 -1.948) 3.445 5.965 ( -1.179 0.000 0.046) 1.180 6.029 ( 0.248 0.000 -1.246) 1.270 6.076 ( 4.848 0.000 0.236) 4.854 6.147 ( -2.978 0.000 -0.383) 3.003 6.164 ( -0.139 0.000 1.704) 1.710 6.180 ( 1.263 0.000 -0.885) 1.542 6.232 ( -2.044 0.000 0.211) 2.055 6.245 ( -0.382 0.000 0.669) 0.770 6.265 ( -1.260 0.000 -1.049) 1.639 6.425 ( 2.300 0.000 -6.541) 6.934 6.483 ( 4.802 0.000 1.349) 4.988 6.616 ( 3.711 0.000 5.031) 6.252 6.724 ( 4.534 0.000 5.139) 6.853 6.742 ( 0.514 0.000 -0.245) 0.570 6.796 ( 2.381 0.000 -2.279) 3.296 7.159 ( 0.658 0.000 2.980) 3.052 7.235 ( 1.474 0.000 0.877) 1.716 7.305 ( 2.270 0.000 4.486) 5.027 7.318 ( 0.654 0.000 4.684) 4.730 9.825 ( -1.014 0.000 6.191) 6.274 9.880 ( -0.648 0.000 8.922) 8.945 9.982 ( 0.879 0.000 1.497) 1.736 10.060 ( 3.062 0.000 2.301) 3.830 10.269 ( 0.190 0.000 9.493) 9.495 10.343 ( -0.248 0.000 9.498) 9.501 10.822 ( 0.615 0.000 -2.016) 2.108 10.872 ( 2.188 0.000 -1.966) 2.941 11.085 ( 0.226 0.000 6.569) 6.573 11.125 ( 1.327 0.000 7.362) 7.480 11.403 ( -1.510 0.000 -1.080) 1.857 11.431 ( 2.131 0.000 0.395) 2.167 11.471 ( 1.342 0.000 -2.279) 2.645 11.501 ( -0.272 0.000 -6.066) 6.072 11.610 ( -3.238 0.000 -4.322) 5.401 11.623 ( -0.762 0.000 -5.218) 5.274 14.061 ( -1.055 0.000 4.329) 4.456 14.079 ( -0.976 0.000 3.945) 4.064 14.314 ( 0.819 0.000 -1.151) 1.413 14.323 ( 1.000 0.000 -1.255) 1.604 ======================= Grid point 47 (28/58) ======================= q-point: (-0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( -21.074 0.000 4.927) 21.643 1.166 ( -19.783 0.000 9.482) 21.938 2.108 ( -4.280 0.000 1.353) 4.489 2.138 ( 2.477 0.000 0.829) 2.612 2.143 ( 0.432 0.000 8.369) 8.381 2.156 ( 2.464 0.000 4.707) 5.313 2.267 ( -5.349 0.000 -3.447) 6.364 2.303 ( -14.998 0.000 9.137) 17.562 2.436 ( -5.570 0.000 -2.354) 6.047 2.457 ( -22.417 0.000 13.274) 26.052 2.509 ( 1.325 0.000 0.470) 1.406 2.690 ( 13.323 0.000 -2.819) 13.618 2.699 ( 8.424 0.000 -4.636) 9.615 2.775 ( 7.436 0.000 -3.350) 8.156 2.829 ( 9.979 0.000 7.725) 12.620 2.842 ( -0.765 0.000 -7.305) 7.345 2.900 ( -0.543 0.000 -3.400) 3.443 2.960 ( 11.723 0.000 -2.669) 12.023 2.986 ( 7.963 0.000 -1.785) 8.160 3.004 ( 8.648 0.000 -8.533) 12.149 3.050 ( 0.321 0.000 -5.548) 5.557 3.116 ( 6.795 0.000 -11.270) 13.160 3.161 ( 5.201 0.000 -5.152) 7.321 3.196 ( -1.031 0.000 3.668) 3.810 3.258 ( 8.170 0.000 0.707) 8.201 3.320 ( -2.229 0.000 -2.886) 3.647 3.395 ( -3.057 0.000 3.380) 4.557 3.432 ( -2.543 0.000 6.202) 6.703 3.456 ( -10.270 0.000 7.395) 12.655 3.482 ( 2.536 0.000 -9.896) 10.216 3.562 ( -4.486 0.000 -0.569) 4.522 3.610 ( -0.521 0.000 1.589) 1.672 3.641 ( -0.200 0.000 -7.586) 7.589 3.679 ( -11.086 0.000 3.549) 11.640 3.680 ( 0.711 0.000 0.286) 0.766 3.733 ( -2.252 0.000 7.372) 7.708 3.820 ( -7.933 0.000 0.404) 7.943 3.935 ( -1.171 0.000 6.733) 6.834 3.997 ( -6.824 0.000 -0.570) 6.848 4.012 ( 1.456 0.000 4.934) 5.144 4.146 ( 3.459 0.000 -2.738) 4.411 4.158 ( -0.151 0.000 3.178) 3.182 4.330 ( 5.340 0.000 3.235) 6.243 4.356 ( -4.708 0.000 -3.265) 5.730 4.392 ( 5.025 0.000 1.082) 5.140 4.468 ( -1.116 0.000 -2.341) 2.594 4.477 ( 2.261 0.000 3.968) 4.567 4.583 ( -5.472 0.000 -6.847) 8.765 4.633 ( -1.202 0.000 0.572) 1.332 4.659 ( 0.069 0.000 2.732) 2.733 4.782 ( 2.150 0.000 1.413) 2.572 4.801 ( -2.338 0.000 -2.799) 3.647 4.878 ( -3.816 0.000 -3.720) 5.329 4.886 ( -3.958 0.000 -6.384) 7.511 4.977 ( 3.427 0.000 0.559) 3.472 5.028 ( -2.249 0.000 -3.593) 4.239 5.353 ( 4.239 0.000 -1.764) 4.591 5.412 ( 3.625 0.000 -5.899) 6.924 5.482 ( 1.744 0.000 7.377) 7.581 5.554 ( 3.309 0.000 -1.660) 3.702 5.585 ( -6.582 0.000 -0.756) 6.625 5.631 ( -5.895 0.000 3.493) 6.852 5.646 ( 1.513 0.000 3.276) 3.609 5.660 ( -4.428 0.000 6.402) 7.784 5.835 ( -0.557 0.000 -1.674) 1.765 5.851 ( 3.054 0.000 -0.792) 3.155 5.916 ( -2.503 0.000 -2.533) 3.560 5.945 ( -0.168 0.000 0.527) 0.553 6.000 ( 4.196 0.000 2.912) 5.108 6.009 ( 3.721 0.000 1.245) 3.923 6.045 ( 2.157 0.000 -1.866) 2.852 6.108 ( 2.596 0.000 -2.988) 3.958 6.121 ( -0.460 0.000 -2.395) 2.439 6.173 ( -0.779 0.000 2.002) 2.148 6.187 ( -0.781 0.000 1.821) 1.982 6.230 ( 3.704 0.000 -4.123) 5.542 6.261 ( 0.518 0.000 -0.367) 0.635 6.271 ( 2.918 0.000 1.168) 3.143 6.385 ( 0.277 0.000 -9.441) 9.445 6.552 ( 1.630 0.000 -1.442) 2.176 6.691 ( 0.271 0.000 3.410) 3.420 6.716 ( -2.948 0.000 -0.289) 2.962 6.792 ( 0.675 0.000 -5.988) 6.026 6.805 ( 0.818 0.000 1.412) 1.632 7.187 ( 0.101 0.000 1.689) 1.692 7.264 ( 0.885 0.000 -0.274) 0.927 7.351 ( -0.568 0.000 3.242) 3.291 7.352 ( -0.397 0.000 1.526) 1.576 9.834 ( -2.526 0.000 4.987) 5.590 9.956 ( 1.105 0.000 8.651) 8.722 9.992 ( -0.456 0.000 0.167) 0.485 10.128 ( 2.628 0.000 -0.458) 2.668 10.355 ( 0.946 0.000 7.948) 8.005 10.407 ( -0.099 0.000 8.599) 8.599 10.811 ( -0.039 0.000 -2.516) 2.517 10.899 ( 1.610 0.000 -2.215) 2.738 11.109 ( -1.903 0.000 4.113) 4.532 11.177 ( -1.344 0.000 5.404) 5.569 11.357 ( -2.156 0.000 -0.801) 2.300 11.418 ( -2.787 0.000 -6.109) 6.715 11.495 ( 3.164 0.000 2.732) 4.180 11.518 ( 3.854 0.000 1.342) 4.081 11.523 ( -1.776 0.000 -4.366) 4.713 11.571 ( -0.254 0.000 -5.448) 5.454 14.069 ( -1.391 0.000 3.899) 4.140 14.085 ( -1.393 0.000 3.650) 3.907 14.314 ( 0.340 0.000 -1.688) 1.721 14.330 ( 0.715 0.000 -1.471) 1.636 ======================= Grid point 48 (29/58) ======================= q-point: (-0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -7.490 0.000 26.268) 27.315 1.023 ( 0.876 0.000 32.998) 33.009 1.912 ( -30.313 0.000 30.306) 42.864 1.957 ( -14.418 0.000 -2.082) 14.567 1.998 ( -15.678 0.000 12.975) 20.350 2.049 ( -11.528 0.000 2.458) 11.787 2.182 ( -10.696 0.000 11.114) 15.424 2.306 ( 9.879 0.000 7.786) 12.578 2.346 ( 0.637 0.000 8.057) 8.082 2.476 ( 1.804 0.000 2.159) 2.814 2.599 ( 3.117 0.000 -3.520) 4.701 2.709 ( -4.025 0.000 -3.884) 5.593 2.746 ( 0.357 0.000 -2.151) 2.180 2.814 ( 6.083 0.000 -8.110) 10.138 2.881 ( 4.462 0.000 16.172) 16.777 2.884 ( -9.024 0.000 -0.369) 9.032 2.896 ( -2.008 0.000 -8.197) 8.439 2.970 ( -0.270 0.000 3.274) 3.285 3.002 ( 3.399 0.000 -0.211) 3.406 3.078 ( -0.553 0.000 8.806) 8.823 3.166 ( -9.173 0.000 -2.649) 9.548 3.237 ( 3.465 0.000 1.242) 3.681 3.248 ( -1.480 0.000 1.958) 2.454 3.292 ( 7.353 0.000 -1.156) 7.443 3.332 ( 4.160 0.000 7.295) 8.398 3.356 ( 8.678 0.000 -6.681) 10.952 3.386 ( 16.206 0.000 -11.561) 19.907 3.468 ( 9.461 0.000 4.925) 10.666 3.470 ( -4.801 0.000 -1.323) 4.980 3.513 ( 5.350 0.000 -6.892) 8.725 3.556 ( 8.097 0.000 -12.679) 15.044 3.588 ( 11.738 0.000 -8.994) 14.788 3.604 ( 3.339 0.000 -0.762) 3.425 3.679 ( 5.528 0.000 -4.040) 6.847 3.725 ( 0.813 0.000 0.576) 0.996 3.756 ( 3.556 0.000 0.727) 3.630 3.822 ( -5.665 0.000 -1.260) 5.804 3.899 ( 3.125 0.000 2.658) 4.103 3.914 ( -0.399 0.000 -6.161) 6.174 4.000 ( 4.148 0.000 -3.366) 5.342 4.208 ( 3.075 0.000 -2.544) 3.991 4.245 ( -4.323 0.000 2.967) 5.243 4.278 ( 6.076 0.000 11.145) 12.694 4.323 ( -7.544 0.000 -3.618) 8.367 4.376 ( -0.257 0.000 -3.119) 3.129 4.461 ( -2.099 0.000 -6.943) 7.253 4.469 ( -2.297 0.000 2.101) 3.114 4.620 ( 1.908 0.000 -1.432) 2.385 4.639 ( 7.634 0.000 7.177) 10.478 4.792 ( 8.380 0.000 8.680) 12.065 4.801 ( 0.982 0.000 3.140) 3.290 4.807 ( 1.927 0.000 3.075) 3.629 4.879 ( 3.759 0.000 2.456) 4.490 4.942 ( 5.517 0.000 7.880) 9.620 5.025 ( 2.285 0.000 5.625) 6.071 5.048 ( 0.669 0.000 5.260) 5.302 5.283 ( -7.198 0.000 -6.777) 9.886 5.335 ( -3.490 0.000 -3.340) 4.831 5.489 ( -9.237 0.000 2.962) 9.700 5.507 ( -4.030 0.000 0.918) 4.133 5.551 ( 0.135 0.000 3.382) 3.385 5.599 ( 1.561 0.000 -2.834) 3.235 5.633 ( -2.351 0.000 -0.103) 2.353 5.658 ( 0.133 0.000 -2.151) 2.155 5.752 ( -5.323 0.000 -1.169) 5.450 5.832 ( -2.188 0.000 -3.492) 4.121 5.914 ( 1.208 0.000 -2.009) 2.344 5.940 ( -0.954 0.000 -1.296) 1.610 5.966 ( -1.126 0.000 -2.704) 2.929 6.014 ( -1.191 0.000 -3.541) 3.735 6.058 ( 0.805 0.000 -0.031) 0.805 6.118 ( -1.354 0.000 0.222) 1.372 6.165 ( -0.392 0.000 -0.459) 0.603 6.197 ( 4.800 0.000 -3.239) 5.790 6.205 ( 1.588 0.000 0.141) 1.595 6.250 ( -0.757 0.000 0.146) 0.771 6.256 ( 0.875 0.000 -2.930) 3.058 6.328 ( 0.871 0.000 -5.078) 5.152 6.363 ( 3.922 0.000 1.741) 4.291 6.527 ( -1.765 0.000 -3.323) 3.763 6.626 ( -4.690 0.000 -1.894) 5.058 6.674 ( -3.887 0.000 1.452) 4.149 6.739 ( -0.836 0.000 -6.283) 6.338 6.779 ( -3.023 0.000 -2.147) 3.708 7.187 ( -0.669 0.000 -0.181) 0.693 7.259 ( -0.864 0.000 -0.934) 1.272 7.309 ( -3.303 0.000 -1.803) 3.763 7.333 ( -2.309 0.000 -1.372) 2.685 9.806 ( -3.107 0.000 2.745) 4.146 9.970 ( -1.190 0.000 -1.587) 1.983 10.005 ( -1.616 0.000 0.996) 1.898 10.141 ( 0.221 0.000 -4.257) 4.262 10.393 ( -2.765 0.000 6.196) 6.785 10.469 ( -2.041 0.000 5.841) 6.187 10.786 ( -0.360 0.000 -2.178) 2.208 10.886 ( -0.921 0.000 -2.969) 3.108 11.088 ( -2.202 0.000 1.810) 2.850 11.160 ( -3.303 0.000 2.738) 4.291 11.314 ( -1.733 0.000 -0.777) 1.899 11.336 ( 0.179 0.000 -2.854) 2.860 11.477 ( 0.149 0.000 -3.482) 3.485 11.528 ( 1.215 0.000 -4.963) 5.110 11.631 ( 4.603 0.000 4.260) 6.272 11.641 ( 7.678 0.000 6.019) 9.756 14.066 ( -1.732 0.000 3.213) 3.650 14.081 ( -1.731 0.000 3.207) 3.644 14.303 ( 0.146 0.000 -2.210) 2.215 14.327 ( 0.375 0.000 -1.869) 1.906 ======================= Grid point 49 (30/58) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 3.250 1.170 26.957) 27.178 1.358 ( -6.955 -13.582 14.519) 21.063 1.436 ( -14.415 3.948 27.641) 31.423 1.614 ( -19.168 -11.315 23.890) 32.652 2.066 ( -11.462 12.210 9.020) 19.022 2.132 ( 7.051 23.842 32.591) 40.992 2.220 ( -7.855 7.260 -2.522) 10.990 2.333 ( -10.599 1.495 3.287) 11.198 2.433 ( -4.151 -3.353 0.597) 5.370 2.532 ( 6.349 -5.752 10.657) 13.674 2.589 ( 0.623 -2.620 3.813) 4.668 2.632 ( 6.315 -5.666 6.079) 10.437 2.724 ( -0.823 2.215 -2.931) 3.765 2.777 ( -4.387 2.565 2.543) 5.683 2.829 ( -1.108 -6.066 6.075) 8.656 2.844 ( 0.698 -1.230 -2.978) 3.297 2.862 ( -8.904 -2.792 1.658) 9.478 2.919 ( -5.104 -2.993 0.111) 5.918 2.967 ( -0.573 -1.525 -4.181) 4.488 3.014 ( -1.575 -0.044 -1.361) 2.081 3.077 ( 3.684 -0.408 -0.006) 3.706 3.155 ( 0.554 -5.279 -0.963) 5.395 3.292 ( 0.411 0.637 2.057) 2.192 3.342 ( 0.093 -0.931 -1.935) 2.149 3.360 ( -2.128 1.103 -2.748) 3.646 3.405 ( -0.505 -2.240 -4.980) 5.484 3.437 ( -0.087 -2.345 -2.467) 3.404 3.474 ( 1.978 -5.418 -6.783) 8.904 3.581 ( 6.920 1.652 -3.461) 7.911 3.623 ( 6.636 -2.246 -5.104) 8.668 3.708 ( 7.852 2.967 1.078) 8.463 3.729 ( 5.169 1.962 -0.112) 5.530 3.780 ( 10.543 2.136 -3.514) 11.316 3.793 ( 7.895 -0.292 -3.084) 8.481 3.843 ( 14.328 0.563 -6.114) 15.588 3.859 ( 14.829 0.504 -4.976) 15.650 3.917 ( 1.298 5.110 -3.583) 6.374 3.953 ( 6.546 1.805 2.466) 7.224 4.055 ( 2.896 5.533 -2.329) 6.665 4.136 ( -0.269 -3.112 -4.987) 5.884 4.199 ( 3.292 3.653 -4.440) 6.625 4.231 ( 2.368 0.653 1.352) 2.804 4.273 ( -5.693 -0.799 1.257) 5.884 4.286 ( -4.499 -2.938 -0.199) 5.377 4.350 ( 5.540 2.810 5.654) 8.399 4.420 ( 6.419 -2.966 5.382) 8.886 4.617 ( 5.765 5.383 6.935) 10.503 4.722 ( 3.577 -4.208 3.164) 6.365 4.826 ( 2.951 -0.379 6.126) 6.810 4.852 ( 7.453 4.670 5.112) 10.173 4.920 ( 4.036 -1.863 5.336) 6.945 4.987 ( 4.426 -2.556 5.687) 7.646 5.014 ( 6.959 -0.274 9.531) 11.805 5.075 ( 4.341 -4.447 6.885) 9.275 5.084 ( -1.336 0.779 4.408) 4.672 5.110 ( -4.846 3.737 -0.340) 6.129 5.149 ( -2.807 -3.133 5.198) 6.686 5.248 ( -4.858 -6.510 0.962) 8.179 5.301 ( -1.334 5.157 -1.848) 5.638 5.391 ( -1.070 -3.027 -2.138) 3.857 5.495 ( -4.194 2.585 -3.197) 5.873 5.552 ( -1.745 -1.114 -3.495) 4.062 5.618 ( 0.394 0.162 -3.646) 3.671 5.640 ( 2.851 -0.010 -4.156) 5.040 5.733 ( -3.728 1.204 -3.567) 5.298 5.755 ( -1.394 1.068 -0.982) 2.012 5.891 ( -4.417 5.148 -3.794) 7.772 5.927 ( -1.859 1.237 -2.414) 3.288 5.942 ( -2.568 0.531 -3.167) 4.112 6.019 ( -4.916 1.006 -4.241) 6.570 6.030 ( -0.578 -2.062 -0.432) 2.185 6.074 ( -5.108 -1.868 -3.976) 6.738 6.097 ( -0.359 0.752 -1.876) 2.053 6.135 ( -0.909 -2.000 -4.669) 5.160 6.185 ( 3.250 0.237 -1.590) 3.626 6.216 ( 4.917 -2.587 -2.010) 5.909 6.356 ( 0.457 3.727 0.052) 3.755 6.367 ( -1.303 3.055 -2.471) 4.140 6.409 ( 0.591 -1.518 0.448) 1.689 6.420 ( -2.966 -2.118 -3.515) 5.063 6.542 ( -2.907 0.492 -1.263) 3.207 6.557 ( -5.042 -0.822 -0.965) 5.199 6.673 ( -3.389 0.447 -3.712) 5.046 6.684 ( -3.151 -0.250 -3.087) 4.419 7.174 ( -1.284 1.291 -1.444) 2.324 7.203 ( -1.845 -1.496 -0.944) 2.556 7.240 ( -2.705 0.589 -1.655) 3.225 7.250 ( -2.868 -0.475 -2.471) 3.815 9.783 ( -2.776 2.061 1.349) 3.711 9.840 ( -3.427 -3.776 0.495) 5.123 10.000 ( -2.848 3.676 -4.681) 6.598 10.056 ( -2.378 -2.078 -5.746) 6.556 10.354 ( -6.473 0.642 5.791) 8.709 10.371 ( -7.931 -0.976 5.788) 9.867 10.786 ( -0.344 1.615 -2.260) 2.799 10.817 ( -1.279 -1.394 -2.798) 3.378 11.069 ( -2.097 0.986 1.302) 2.658 11.092 ( -2.879 -1.210 1.174) 3.337 11.301 ( 0.363 1.361 -1.328) 1.937 11.334 ( 1.644 -1.989 -2.221) 3.404 11.494 ( 2.023 1.951 -3.339) 4.365 11.526 ( 2.855 -1.282 -3.971) 5.056 11.754 ( 3.059 1.676 4.297) 5.534 11.800 ( 4.910 -2.785 2.819) 6.310 14.056 ( -1.906 0.290 2.893) 3.477 14.063 ( -1.969 -0.387 2.993) 3.604 14.296 ( 0.317 0.721 -2.287) 2.419 14.311 ( 0.301 -0.671 -2.134) 2.257 ======================= Grid point 50 (31/58) ======================= q-point: ( 0.14 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( -3.114 4.640 23.370) 24.029 1.481 ( -0.403 -7.683 17.771) 19.365 1.557 ( 1.674 -3.676 20.381) 20.777 1.630 ( 12.379 -10.118 28.748) 32.895 1.940 ( -8.031 11.109 8.645) 16.206 2.026 ( -5.756 14.110 -3.761) 15.696 2.163 ( -7.565 -6.604 3.356) 10.588 2.296 ( -6.365 -8.070 -5.652) 11.730 2.481 ( -5.329 6.741 -6.253) 10.627 2.560 ( -4.821 7.728 1.288) 9.199 2.607 ( 4.412 4.743 7.923) 10.233 2.620 ( -4.763 -0.401 -1.856) 5.128 2.646 ( -3.733 0.875 -0.040) 3.835 2.757 ( 3.691 1.475 6.396) 7.530 2.767 ( 1.090 0.028 -2.083) 2.351 2.831 ( -5.938 1.768 -4.565) 7.696 2.849 ( 2.169 -3.951 1.984) 4.925 2.888 ( -3.469 -3.684 -0.365) 5.073 2.991 ( -4.087 -4.869 0.726) 6.398 3.031 ( 3.073 -3.609 -0.049) 4.740 3.112 ( -2.170 -6.425 -0.012) 6.782 3.116 ( 6.359 -7.170 8.526) 12.828 3.287 ( -0.295 2.956 -1.110) 3.171 3.304 ( -1.114 0.264 -1.899) 2.217 3.394 ( 1.854 4.194 2.306) 5.133 3.428 ( 2.503 1.472 -6.804) 7.398 3.449 ( 8.575 4.844 -5.588) 11.324 3.564 ( 6.345 -6.642 -1.841) 9.368 3.662 ( 0.177 5.100 -0.623) 5.141 3.685 ( 2.258 -0.794 -0.367) 2.422 3.718 ( -0.769 3.586 -0.787) 3.751 3.819 ( -2.623 0.398 2.717) 3.797 3.840 ( 0.132 -1.597 6.390) 6.588 3.852 ( 1.894 0.071 -4.176) 4.586 3.934 ( 0.742 0.076 -4.845) 4.902 3.987 ( -2.768 -0.396 -1.532) 3.188 4.021 ( 1.493 -2.176 1.905) 3.255 4.066 ( 6.772 -2.585 0.061) 7.249 4.140 ( 6.659 0.024 -0.214) 6.663 4.150 ( 4.429 0.418 2.443) 5.075 4.187 ( 5.218 1.397 -2.136) 5.809 4.224 ( 4.610 -1.670 -1.671) 5.180 4.310 ( 5.472 1.633 -5.866) 8.187 4.357 ( 2.119 -2.376 2.289) 3.921 4.568 ( 1.779 1.552 1.804) 2.971 4.569 ( 6.746 2.764 6.707) 9.906 4.737 ( 2.140 3.214 2.482) 4.590 4.808 ( -0.978 -3.938 4.014) 5.707 4.859 ( 0.515 3.327 0.275) 3.378 4.918 ( -2.263 1.601 -4.648) 5.412 4.929 ( -4.183 -0.818 1.317) 4.461 4.998 ( -1.498 -2.885 1.579) 3.614 5.061 ( 3.798 1.104 1.851) 4.367 5.108 ( -0.101 1.721 5.162) 5.442 5.140 ( -0.524 0.569 4.750) 4.812 5.158 ( 0.430 -3.259 5.837) 6.699 5.238 ( 4.607 -2.126 1.921) 5.425 5.290 ( 1.197 -5.639 -0.897) 5.834 5.336 ( 5.002 4.557 3.614) 7.672 5.373 ( -0.114 1.587 -1.821) 2.418 5.419 ( 0.586 -0.847 -1.638) 1.935 5.501 ( -1.233 -5.335 -4.658) 7.189 5.587 ( 1.932 4.703 -4.125) 6.547 5.626 ( -1.114 -0.114 -6.044) 6.147 5.692 ( 0.629 1.806 -0.015) 1.912 5.719 ( -3.033 0.503 -0.257) 3.085 5.759 ( -3.834 1.838 -1.237) 4.428 5.790 ( -6.544 -0.984 -6.482) 9.264 5.883 ( -2.551 1.997 -1.338) 3.505 5.907 ( -1.682 -0.641 -0.401) 1.844 5.952 ( -3.455 0.043 -3.306) 4.782 5.974 ( -2.816 -2.284 -1.254) 3.837 6.101 ( 1.676 0.522 -1.292) 2.180 6.126 ( 1.947 -1.585 -2.410) 3.480 6.209 ( 0.354 2.545 -1.731) 3.098 6.253 ( 0.725 -1.498 -2.758) 3.221 6.310 ( -2.454 2.149 -1.332) 3.523 6.342 ( -0.896 -0.552 -0.931) 1.405 6.394 ( 1.369 -0.469 -0.755) 1.632 6.401 ( -0.043 -0.814 -1.670) 1.858 6.465 ( -2.796 3.208 0.713) 4.315 6.510 ( -0.299 -0.944 1.144) 1.513 6.598 ( -1.952 -0.022 -1.972) 2.774 6.618 ( -0.714 -1.906 -2.750) 3.421 7.142 ( -0.929 0.984 -0.798) 1.571 7.163 ( -1.674 -0.975 0.071) 1.938 7.191 ( -0.831 0.604 -1.072) 1.484 7.205 ( -0.669 -0.679 -0.236) 0.982 9.753 ( -1.353 1.246 2.075) 2.773 9.786 ( -2.464 -1.967 1.814) 3.637 9.925 ( -1.219 2.661 -2.993) 4.186 9.971 ( -1.729 -1.920 -3.864) 4.648 10.268 ( -6.786 0.291 6.931) 9.704 10.274 ( -6.266 -0.310 7.181) 9.535 10.777 ( 0.973 0.496 -0.688) 1.291 10.788 ( 0.129 -0.461 -1.022) 1.128 11.035 ( -2.347 0.332 1.060) 2.597 11.043 ( -2.864 -0.423 0.798) 3.003 11.316 ( 1.937 1.637 -1.114) 2.770 11.356 ( 2.304 -2.391 -2.199) 3.983 11.509 ( 2.026 2.282 -3.526) 4.663 11.547 ( 2.314 -1.488 -4.576) 5.339 11.802 ( -0.689 1.765 2.043) 2.786 11.845 ( -1.082 -2.350 -0.012) 2.587 14.043 ( -1.661 0.300 3.097) 3.527 14.050 ( -1.667 -0.366 3.208) 3.634 14.289 ( 0.673 0.689 -2.028) 2.245 14.303 ( 0.531 -0.641 -1.945) 2.115 ======================= Grid point 51 (32/58) ======================= q-point: ( 0.29 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 10.725 2.392 11.529) 15.927 1.644 ( 8.762 -3.777 7.360) 12.050 1.837 ( 3.833 6.854 6.069) 9.925 1.951 ( 3.527 2.102 2.818) 4.979 1.964 ( 5.280 6.719 11.144) 14.044 2.066 ( 1.062 -2.036 1.302) 2.640 2.157 ( 9.950 -11.358 19.381) 24.569 2.171 ( 2.527 -6.095 -2.713) 7.133 2.318 ( -3.363 2.645 -10.258) 11.114 2.376 ( -4.855 -2.626 -10.343) 11.723 2.482 ( -4.343 0.946 -4.276) 6.168 2.517 ( -4.567 -2.139 -5.407) 7.394 2.558 ( -8.543 5.494 -6.653) 12.142 2.660 ( -5.535 -2.556 -3.785) 7.176 2.764 ( 0.924 3.778 -1.954) 4.353 2.849 ( 2.150 -2.146 1.840) 3.551 2.863 ( 1.040 0.021 -0.954) 1.411 2.960 ( 0.349 -3.674 1.369) 3.937 3.004 ( -4.792 2.930 1.895) 5.927 3.031 ( -0.159 0.999 -4.212) 4.332 3.102 ( -2.476 -0.629 0.799) 2.677 3.111 ( -3.883 -1.003 -1.968) 4.468 3.286 ( -2.190 2.717 -8.566) 9.249 3.320 ( 4.164 3.579 0.174) 5.494 3.366 ( -1.020 -1.944 -4.169) 4.711 3.405 ( 5.213 -2.563 0.713) 5.853 3.547 ( -5.567 4.665 -4.553) 8.572 3.571 ( 2.641 2.140 -4.232) 5.428 3.650 ( -1.257 0.284 2.379) 2.706 3.717 ( -1.493 -2.031 1.112) 2.755 3.760 ( -1.770 5.598 4.939) 7.673 3.790 ( -3.790 1.888 -0.577) 4.273 3.828 ( 3.373 1.383 10.730) 11.332 3.884 ( -0.091 0.626 -1.509) 1.637 3.909 ( -1.288 -5.646 3.206) 6.620 3.959 ( 2.588 -5.793 4.603) 7.839 4.028 ( -5.250 1.353 0.580) 5.452 4.142 ( -3.721 -6.494 1.731) 7.682 4.177 ( -2.842 1.160 3.798) 4.884 4.208 ( -2.504 0.222 3.804) 4.560 4.245 ( 2.033 2.801 2.732) 4.409 4.312 ( -0.994 -3.541 -0.318) 3.692 4.336 ( 2.763 1.800 -1.518) 3.630 4.431 ( 3.518 -7.075 4.140) 8.920 4.499 ( -4.560 4.606 -3.232) 7.243 4.559 ( -6.792 2.002 -6.848) 9.851 4.681 ( -6.415 1.593 -8.027) 10.398 4.789 ( 1.343 -1.521 -2.527) 3.241 4.829 ( -0.325 1.865 -1.191) 2.236 4.902 ( -1.193 -5.813 -6.165) 8.557 4.939 ( 2.321 3.561 -0.021) 4.251 4.974 ( 0.010 -2.460 0.117) 2.463 5.114 ( 0.250 2.385 -3.881) 4.562 5.148 ( 1.594 0.211 0.893) 1.840 5.173 ( 1.557 0.910 3.589) 4.017 5.200 ( 3.683 -1.418 2.599) 4.726 5.272 ( -0.540 0.792 -0.191) 0.977 5.299 ( -0.330 -3.499 0.035) 3.514 5.347 ( -0.106 1.538 -0.803) 1.738 5.387 ( -1.762 -1.431 -4.949) 5.445 5.452 ( -1.185 3.446 -2.160) 4.237 5.476 ( 3.743 1.804 2.586) 4.894 5.567 ( -1.758 2.523 -3.947) 5.003 5.576 ( -0.598 2.649 -8.099) 8.542 5.647 ( -1.340 0.515 -3.420) 3.709 5.670 ( -2.717 -0.813 -1.329) 3.132 5.704 ( 1.241 -1.342 4.354) 4.722 5.748 ( 2.490 -3.745 4.741) 6.535 5.854 ( 1.823 2.424 1.264) 3.286 5.905 ( 0.562 -0.224 -1.677) 1.783 5.928 ( 2.112 0.295 1.510) 2.613 5.981 ( 3.359 -2.827 2.444) 5.025 6.140 ( 1.530 0.840 1.782) 2.495 6.161 ( 2.017 -1.456 0.211) 2.497 6.210 ( -1.104 1.610 2.575) 3.231 6.248 ( -1.019 -1.769 2.782) 3.451 6.292 ( 1.203 2.569 0.555) 2.890 6.334 ( 0.857 -1.793 -0.247) 2.003 6.364 ( -2.226 0.563 -1.279) 2.628 6.376 ( -2.504 -0.720 -0.597) 2.673 6.458 ( 1.761 4.374 -0.391) 4.731 6.530 ( 0.040 -2.508 -0.116) 2.511 6.601 ( 4.228 0.780 1.304) 4.492 6.630 ( 3.593 -1.911 -1.975) 4.524 7.128 ( -0.492 0.759 0.845) 1.238 7.147 ( -0.272 -1.105 1.205) 1.658 7.193 ( 1.069 1.113 0.752) 1.717 7.212 ( 0.865 -0.759 1.412) 1.822 9.763 ( -0.295 0.810 4.023) 4.115 9.781 ( -0.593 -0.952 4.560) 4.695 9.910 ( 1.056 1.525 -0.424) 1.903 9.940 ( 0.397 -1.374 -0.416) 1.490 10.216 ( -4.421 0.947 8.706) 9.810 10.236 ( -3.836 -0.928 8.987) 9.815 10.808 ( 1.644 0.360 0.653) 1.805 10.815 ( 2.248 -0.364 0.902) 2.449 10.999 ( -1.989 0.034 2.098) 2.892 11.000 ( -1.957 -0.089 1.902) 2.731 11.354 ( 2.530 1.423 -0.870) 3.030 11.388 ( 2.366 -1.919 -1.894) 3.587 11.514 ( 1.418 1.873 -4.167) 4.784 11.545 ( 1.423 -1.181 -5.243) 5.560 11.771 ( -2.664 0.470 -0.397) 2.734 11.785 ( -3.635 -0.788 -1.700) 4.090 14.041 ( -1.214 0.369 3.664) 3.878 14.049 ( -1.129 -0.415 3.619) 3.814 14.292 ( 1.042 0.525 -1.549) 1.940 14.303 ( 0.838 -0.490 -1.564) 1.841 ======================= Grid point 52 (33/58) ======================= q-point: (-0.57 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( -5.246 -2.658 -4.674) 7.512 1.851 ( -6.481 -5.078 -3.354) 8.891 1.915 ( 16.498 0.160 -0.727) 16.515 1.940 ( 13.611 -2.828 -1.315) 13.963 2.135 ( 5.726 3.304 1.233) 6.725 2.179 ( 5.878 1.421 -2.944) 6.726 2.214 ( 3.788 0.976 -7.470) 8.432 2.249 ( 2.175 -5.614 -6.574) 8.914 2.302 ( 0.452 4.566 -4.389) 6.349 2.361 ( -0.063 6.448 -1.828) 6.702 2.423 ( 0.928 -0.756 -5.098) 5.237 2.450 ( 10.132 10.652 9.986) 17.772 2.594 ( 3.331 -2.347 -6.505) 7.675 2.633 ( -3.810 1.823 0.465) 4.249 2.703 ( 3.000 -2.202 4.027) 5.483 2.759 ( -2.045 1.287 -11.796) 12.041 2.822 ( -1.864 -0.827 0.743) 2.170 2.874 ( -2.009 0.079 -11.068) 11.249 2.940 ( -2.291 3.482 -5.678) 7.044 3.003 ( 0.277 -3.676 3.060) 4.790 3.034 ( -3.758 -2.882 -1.953) 5.123 3.069 ( 2.643 -8.455 0.985) 8.913 3.168 ( -0.080 3.385 -3.074) 4.573 3.319 ( -0.704 -7.735 -3.628) 8.573 3.430 ( -1.620 4.699 0.927) 5.056 3.463 ( 2.091 1.035 -0.265) 2.348 3.496 ( -3.711 0.198 -1.956) 4.199 3.531 ( 0.282 -3.094 3.263) 4.506 3.561 ( -6.814 2.273 3.222) 7.873 3.591 ( -8.137 0.460 0.993) 8.210 3.694 ( -6.661 0.535 -0.566) 6.706 3.741 ( -6.855 -2.260 -0.170) 7.220 3.824 ( -6.308 1.108 1.599) 6.601 3.856 ( -5.684 2.734 0.351) 6.318 3.901 ( -5.880 -3.000 2.715) 7.137 3.937 ( -5.796 -3.279 0.144) 6.661 4.007 ( -0.833 1.007 7.622) 7.733 4.074 ( -8.546 4.896 4.893) 10.997 4.102 ( -0.865 -5.528 7.159) 9.086 4.162 ( -7.121 -2.434 6.763) 10.119 4.227 ( -4.587 3.396 4.238) 7.109 4.271 ( -5.573 -0.350 2.911) 6.297 4.335 ( -1.586 5.132 -2.108) 5.770 4.366 ( -1.731 1.172 -3.215) 3.834 4.388 ( -2.331 3.275 -0.840) 4.107 4.491 ( -4.873 -3.771 -3.877) 7.280 4.593 ( 3.244 -0.187 -0.017) 3.250 4.661 ( -3.115 -7.847 -7.560) 11.333 4.791 ( -4.822 9.550 -6.923) 12.743 4.878 ( -0.064 -0.148 -1.986) 1.993 4.924 ( 3.440 3.043 -4.106) 6.161 5.046 ( -1.336 -2.061 -8.236) 8.595 5.053 ( 0.540 1.956 -5.087) 5.477 5.105 ( -1.743 -1.678 -6.969) 7.377 5.134 ( -5.366 -1.373 -6.998) 8.925 5.186 ( 0.492 -4.575 -3.974) 6.080 5.249 ( -2.645 2.771 -2.456) 4.550 5.314 ( -0.824 -1.624 -3.135) 3.625 5.374 ( 4.025 -1.358 3.162) 5.295 5.398 ( -0.797 -1.951 -3.664) 4.227 5.447 ( 4.178 0.002 4.960) 6.485 5.469 ( 0.480 -0.839 0.061) 0.969 5.504 ( 2.501 2.378 2.117) 4.049 5.556 ( 1.366 -1.736 0.884) 2.379 5.711 ( 4.382 4.183 4.031) 7.277 5.719 ( 6.232 3.217 3.867) 8.009 5.807 ( 4.223 -0.875 2.814) 5.150 5.830 ( 2.767 -1.994 2.560) 4.264 5.939 ( 3.791 1.787 0.657) 4.242 5.958 ( 3.961 1.248 1.743) 4.504 6.012 ( 2.428 0.231 1.853) 3.063 6.057 ( 1.849 -2.441 1.495) 3.408 6.143 ( -1.716 2.211 0.064) 2.800 6.162 ( -1.006 0.598 1.197) 1.674 6.214 ( -1.980 -1.552 1.735) 3.056 6.219 ( -1.904 -2.036 -0.364) 2.811 6.304 ( -2.315 0.981 -0.578) 2.580 6.311 ( -2.368 0.101 -0.756) 2.488 6.359 ( 2.592 -0.894 1.126) 2.964 6.369 ( 3.304 -1.940 -0.956) 3.949 6.539 ( 4.698 3.639 2.911) 6.617 6.582 ( 4.252 -0.642 3.826) 5.756 6.700 ( 3.787 -0.118 -0.225) 3.795 6.713 ( 4.440 -1.150 1.725) 4.900 7.140 ( 0.502 1.216 2.275) 2.628 7.170 ( 1.254 -1.868 1.848) 2.911 7.241 ( 1.959 1.202 3.338) 4.052 7.257 ( 1.619 -0.524 3.393) 3.796 9.798 ( -0.268 0.980 5.876) 5.964 9.819 ( -0.400 -1.070 6.695) 6.791 9.951 ( 2.114 1.171 1.719) 2.966 9.975 ( 2.006 -1.147 2.353) 3.298 10.228 ( -1.832 1.596 9.778) 10.075 10.261 ( -1.393 -1.521 10.044) 10.254 10.832 ( 0.710 0.768 -1.088) 1.509 10.848 ( 1.027 -0.742 -1.328) 1.836 11.020 ( 0.969 0.339 6.075) 6.161 11.027 ( 1.476 -0.347 6.348) 6.527 11.395 ( 2.022 0.772 -0.447) 2.210 11.413 ( 1.273 -0.993 -1.262) 2.049 11.498 ( 0.437 1.430 -4.486) 4.729 11.525 ( 0.763 -1.147 -5.450) 5.621 11.695 ( -2.909 0.183 -3.545) 4.589 11.700 ( -2.988 -0.305 -2.945) 4.207 14.051 ( -0.926 0.418 4.161) 4.283 14.060 ( -0.846 -0.448 3.994) 4.107 14.304 ( 1.169 0.311 -1.159) 1.675 14.310 ( 1.005 -0.290 -1.262) 1.639 ======================= Grid point 53 (34/58) ======================= q-point: (-0.43 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( -18.286 3.992 0.162) 18.718 1.701 ( -8.962 -15.468 7.154) 19.255 1.915 ( -19.222 20.560 -13.022) 31.013 2.108 ( 5.275 -0.519 -10.572) 11.826 2.180 ( 8.812 -3.450 -6.728) 11.611 2.278 ( 4.242 -2.210 -1.914) 5.152 2.308 ( 5.915 -0.377 -1.237) 6.055 2.339 ( -1.965 -8.919 -0.617) 9.153 2.375 ( 7.446 10.471 -4.430) 13.591 2.408 ( 6.586 -0.201 -3.647) 7.531 2.464 ( 13.429 -2.909 -6.418) 15.166 2.549 ( 3.702 1.058 0.870) 3.948 2.590 ( 10.441 -2.118 -3.553) 11.230 2.668 ( 6.303 -1.442 -0.729) 6.507 2.692 ( 0.589 3.455 -4.746) 5.900 2.809 ( 0.885 -6.824 -9.847) 12.013 2.830 ( 5.433 2.704 -4.640) 7.639 2.867 ( 8.000 3.485 -3.149) 9.277 2.920 ( 0.869 -0.086 -7.534) 7.585 2.942 ( 8.814 1.695 0.906) 9.021 3.080 ( -8.375 6.903 1.830) 11.006 3.151 ( 0.316 -0.152 1.087) 1.142 3.194 ( -6.975 -1.663 -1.473) 7.320 3.246 ( 0.766 0.334 4.199) 4.282 3.332 ( -14.639 3.941 8.063) 17.171 3.357 ( -1.586 -2.455 2.823) 4.063 3.433 ( 3.846 -4.994 5.354) 8.270 3.469 ( -8.856 -5.985 4.490) 11.593 3.478 ( -7.592 -0.016 1.571) 7.753 3.521 ( -6.777 -3.892 -1.754) 8.010 3.551 ( -1.809 -0.835 3.633) 4.144 3.618 ( -2.605 -3.612 -0.115) 4.455 3.677 ( -7.658 0.571 -0.037) 7.679 3.741 ( -5.684 -4.312 1.857) 7.372 3.785 ( -4.473 2.658 -2.935) 5.974 3.836 ( 0.449 1.874 -0.320) 1.953 3.970 ( -9.549 -0.878 5.409) 11.010 3.994 ( -6.594 0.875 5.434) 8.589 4.049 ( -9.660 3.317 4.440) 11.137 4.098 ( -1.198 -0.001 5.918) 6.038 4.187 ( -3.227 3.882 2.610) 5.683 4.197 ( -3.132 1.647 5.184) 6.276 4.312 ( -2.487 2.424 -3.331) 4.812 4.336 ( 5.422 1.374 -2.639) 6.185 4.387 ( 0.654 -2.013 -2.303) 3.128 4.421 ( -0.112 -2.784 2.905) 4.025 4.523 ( -4.607 3.848 -3.333) 6.866 4.613 ( -3.764 -3.902 -1.388) 5.596 4.703 ( -0.783 7.186 -2.346) 7.599 4.805 ( -7.599 6.753 -7.129) 12.416 4.853 ( 0.983 -4.205 -3.556) 5.594 4.902 ( -8.179 -5.064 -9.440) 13.478 4.918 ( -2.976 -2.405 -7.260) 8.207 4.950 ( -4.181 -4.284 -6.744) 9.017 5.066 ( -1.700 4.377 -7.066) 8.484 5.131 ( -1.766 -0.273 -7.650) 7.856 5.286 ( 5.077 2.247 1.790) 5.834 5.345 ( 4.708 3.437 -1.700) 6.072 5.396 ( 5.430 -5.758 1.455) 8.047 5.441 ( 4.630 -2.720 -1.137) 5.489 5.522 ( 2.872 1.427 1.429) 3.511 5.575 ( 2.690 -4.402 6.313) 8.153 5.641 ( 1.614 0.677 7.701) 7.897 5.656 ( 2.129 -0.649 5.851) 6.260 5.819 ( 2.161 2.331 2.762) 4.211 5.851 ( 3.419 -0.884 -0.833) 3.628 5.875 ( 1.787 0.932 0.970) 2.237 5.881 ( 2.148 -0.053 1.037) 2.385 5.989 ( 1.697 2.506 -0.568) 3.079 6.001 ( 0.827 3.030 -1.157) 3.347 6.030 ( -1.330 0.664 -2.879) 3.240 6.075 ( 2.866 -0.852 -0.905) 3.123 6.128 ( -1.432 -0.670 0.481) 1.653 6.146 ( 0.060 -1.534 1.082) 1.878 6.201 ( 1.612 1.502 0.769) 2.333 6.226 ( -0.286 -0.870 1.540) 1.792 6.251 ( -1.079 0.574 -0.370) 1.277 6.260 ( -1.633 -0.404 -0.732) 1.835 6.418 ( 3.631 0.332 -3.903) 5.342 6.453 ( 4.862 -2.616 0.028) 5.521 6.652 ( 3.252 2.924 4.075) 5.977 6.702 ( 3.147 -1.999 3.779) 5.308 6.756 ( 1.704 1.100 0.516) 2.093 6.781 ( 1.993 -1.344 -1.287) 2.727 7.178 ( 1.310 1.746 2.131) 3.051 7.215 ( 1.766 -1.818 1.177) 2.795 7.312 ( 1.577 0.486 4.513) 4.805 7.317 ( 0.878 -0.118 4.740) 4.822 9.835 ( -1.094 1.076 6.578) 6.754 9.862 ( -0.997 -1.509 7.706) 7.915 10.006 ( 1.772 2.038 2.236) 3.507 10.044 ( 2.768 -1.618 2.426) 4.021 10.288 ( 0.015 1.773 9.391) 9.557 10.325 ( -0.201 -1.769 9.407) 9.574 10.835 ( 1.082 1.277 -1.961) 2.578 10.861 ( 1.870 -1.120 -1.946) 2.922 11.095 ( 0.486 0.981 6.802) 6.890 11.115 ( 1.036 -0.959 7.194) 7.331 11.415 ( -0.627 1.076 -0.656) 1.408 11.430 ( 1.636 -0.259 0.489) 1.727 11.470 ( 0.580 0.084 -3.277) 3.329 11.484 ( -0.654 -1.307 -5.123) 5.328 11.616 ( -2.207 0.437 -4.797) 5.298 11.622 ( -1.148 -0.170 -5.119) 5.249 14.065 ( -1.038 0.409 4.238) 4.383 14.074 ( -0.999 -0.433 4.047) 4.191 14.316 ( 0.867 0.219 -1.181) 1.482 14.321 ( 0.958 -0.201 -1.233) 1.574 ======================= Grid point 54 (35/58) ======================= q-point: (-0.29 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( -12.442 17.437 12.695) 24.900 1.443 ( -19.675 23.746 0.611) 30.844 1.658 ( -4.603 -25.377 13.732) 29.218 1.925 ( -16.891 -24.130 -1.650) 29.501 2.162 ( 3.391 4.798 -0.302) 5.884 2.270 ( 2.148 1.895 -4.271) 5.142 2.279 ( 0.713 2.699 -3.609) 4.563 2.381 ( -10.180 1.673 7.931) 13.013 2.518 ( 5.478 7.460 4.091) 10.119 2.555 ( -10.984 5.365 10.503) 16.116 2.638 ( 1.026 -4.599 0.398) 4.729 2.667 ( -5.455 -5.530 1.151) 7.852 2.671 ( 9.819 0.815 4.635) 10.889 2.738 ( 1.175 0.780 -1.446) 2.020 2.748 ( 7.280 1.498 -5.889) 9.483 2.775 ( -9.327 -0.654 2.875) 9.782 2.851 ( 1.009 -3.112 -0.349) 3.290 2.917 ( 7.917 0.397 -4.954) 9.348 2.992 ( 9.661 0.780 -11.214) 14.822 3.033 ( 17.199 -1.152 -13.123) 21.664 3.090 ( 4.261 -0.302 0.367) 4.287 3.140 ( 8.099 -5.945 -2.575) 10.371 3.175 ( 0.600 1.401 -2.378) 2.825 3.185 ( 4.537 0.773 3.557) 5.817 3.244 ( 2.956 5.282 -2.374) 6.502 3.306 ( -3.596 2.531 -9.052) 10.064 3.349 ( -2.776 -4.915 -0.225) 5.649 3.407 ( -1.296 -5.237 -5.251) 7.529 3.460 ( 0.572 2.235 3.202) 3.946 3.519 ( -8.700 1.622 5.508) 10.424 3.555 ( 4.166 -1.677 5.010) 6.728 3.574 ( -1.914 1.895 4.113) 4.916 3.650 ( -0.337 -2.024 -3.800) 4.319 3.691 ( -1.586 -6.885 1.394) 7.202 3.746 ( 0.348 6.887 0.517) 6.915 3.796 ( -7.813 4.531 2.684) 9.423 3.820 ( -7.298 7.428 6.252) 12.145 3.878 ( 1.635 -5.715 4.831) 7.660 3.968 ( -3.890 -1.945 0.195) 4.353 4.010 ( -8.305 -2.007 -1.480) 8.671 4.184 ( 2.634 3.630 -2.580) 5.174 4.220 ( 2.021 3.432 -0.412) 4.004 4.300 ( 1.962 1.229 2.604) 3.484 4.390 ( 0.876 2.652 -1.853) 3.352 4.412 ( 1.145 -2.546 -1.234) 3.052 4.452 ( -1.853 -1.596 4.084) 4.760 4.488 ( -0.147 -0.459 3.901) 3.931 4.544 ( 1.658 -6.848 4.008) 8.106 4.616 ( -4.767 4.463 -5.953) 8.837 4.665 ( -1.263 4.959 -3.844) 6.401 4.727 ( -0.932 -4.489 -0.772) 4.649 4.793 ( -2.906 -6.008 -3.868) 7.714 4.860 ( -1.742 0.669 -2.826) 3.387 4.895 ( -1.718 -0.549 -0.517) 1.876 4.967 ( 0.626 3.177 -2.288) 3.965 5.043 ( -0.932 -1.852 -1.962) 2.854 5.390 ( 2.989 4.024 -1.326) 5.185 5.460 ( 4.604 4.315 -4.811) 7.935 5.481 ( -0.356 -3.077 0.645) 3.164 5.531 ( 2.165 -1.228 4.046) 4.750 5.558 ( 1.122 -0.895 -1.087) 1.800 5.616 ( -1.939 -3.279 4.272) 5.724 5.629 ( -4.372 -0.006 1.613) 4.660 5.638 ( -6.157 -0.482 5.654) 8.373 5.845 ( 0.486 2.143 0.920) 2.382 5.888 ( 1.549 2.608 -2.430) 3.887 5.906 ( 0.666 -3.078 0.425) 3.178 5.932 ( 0.816 -1.523 -1.310) 2.169 5.981 ( 0.608 1.029 -0.385) 1.256 6.006 ( 0.763 -1.074 -1.025) 1.669 6.060 ( 4.053 1.079 -1.557) 4.474 6.078 ( 1.326 -1.148 -3.374) 3.802 6.148 ( 0.368 0.918 0.588) 1.150 6.165 ( -0.465 -0.636 1.693) 1.867 6.213 ( 0.422 0.927 -1.201) 1.575 6.236 ( 1.157 -0.932 -0.957) 1.767 6.258 ( 1.763 1.309 -0.137) 2.200 6.271 ( 2.596 -0.080 0.530) 2.651 6.438 ( 2.173 4.904 -5.878) 7.958 6.523 ( 2.234 -3.098 -1.869) 4.252 6.704 ( -1.038 1.102 1.431) 2.083 6.719 ( -2.176 -0.038 0.217) 2.187 6.781 ( 0.653 -0.407 -3.801) 3.878 6.793 ( 0.865 -1.109 0.514) 1.497 7.211 ( 0.649 2.055 0.480) 2.208 7.248 ( 1.020 -1.585 -0.358) 1.919 7.351 ( -0.538 0.074 2.514) 2.572 7.353 ( -0.708 -0.026 2.460) 2.560 9.849 ( -2.305 1.668 5.423) 6.124 9.897 ( -1.327 -3.250 6.231) 7.152 10.057 ( 1.877 3.638 1.260) 4.283 10.110 ( 2.584 -1.884 -0.052) 3.198 10.365 ( 0.424 1.034 8.129) 8.205 10.391 ( -0.071 -1.459 8.456) 8.581 10.837 ( 0.560 2.331 -2.604) 3.540 10.881 ( 1.403 -1.876 -2.489) 3.418 11.124 ( -1.999 1.514 4.513) 5.163 11.158 ( -1.711 -1.724 5.101) 5.649 11.374 ( -2.089 1.550 -1.434) 2.970 11.406 ( -2.437 -1.449 -4.108) 4.992 11.486 ( 2.296 0.309 1.447) 2.731 11.505 ( 2.836 -1.229 0.878) 3.213 11.547 ( -0.145 1.445 -3.999) 4.255 11.567 ( -0.072 -0.561 -4.885) 4.918 14.073 ( -1.403 0.357 3.841) 4.105 14.081 ( -1.407 -0.395 3.718) 3.995 14.318 ( 0.443 0.396 -1.640) 1.744 14.326 ( 0.632 -0.365 -1.534) 1.698 ======================= Grid point 55 (36/58) ======================= q-point: (-0.14 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( -11.349 15.886 15.175) 24.727 1.383 ( -1.658 23.233 27.950) 36.383 1.508 ( -12.900 -25.768 1.811) 28.873 1.793 ( -12.465 -17.868 22.538) 31.346 2.047 ( -26.439 12.132 31.735) 43.050 2.187 ( -5.331 6.165 7.579) 11.130 2.326 ( 5.791 4.114 4.134) 8.219 2.361 ( -2.487 3.561 1.555) 4.613 2.412 ( 2.145 -5.472 0.907) 5.947 2.458 ( -12.218 -11.499 15.846) 23.079 2.552 ( -6.940 -2.427 4.955) 8.866 2.632 ( -6.919 -3.780 -6.543) 10.246 2.661 ( 1.464 8.689 2.011) 9.038 2.753 ( 4.347 -1.149 -2.691) 5.240 2.825 ( 8.422 4.434 0.908) 9.561 2.918 ( 3.295 -5.656 5.315) 8.431 2.925 ( 5.087 -2.151 -2.299) 5.982 2.977 ( -4.508 4.695 -8.704) 10.868 3.020 ( -1.496 1.278 2.672) 3.318 3.068 ( -2.702 -4.947 1.800) 5.917 3.084 ( -5.401 -1.956 -4.115) 7.067 3.174 ( -1.887 -5.195 -0.093) 5.528 3.276 ( 0.315 1.456 2.496) 2.907 3.289 ( 3.633 -1.556 -0.557) 3.991 3.353 ( 6.979 2.794 -4.830) 8.935 3.386 ( 11.559 0.055 -8.026) 14.072 3.442 ( 4.277 -0.791 -4.829) 6.499 3.461 ( 7.000 -2.974 -5.203) 9.215 3.488 ( 13.644 2.403 -5.023) 14.736 3.514 ( 9.016 1.596 -1.190) 9.233 3.567 ( 2.019 3.671 -6.191) 7.476 3.603 ( 8.982 0.880 -7.508) 11.740 3.624 ( 3.055 2.208 -5.274) 6.482 3.694 ( -0.444 0.209 -2.453) 2.502 3.705 ( 1.427 -2.084 -1.850) 3.131 3.725 ( -1.951 3.031 0.958) 3.730 3.808 ( -0.110 -4.428 -2.592) 5.132 3.844 ( 2.680 -2.742 5.638) 6.818 3.992 ( 4.585 5.854 4.709) 8.802 4.056 ( 7.239 1.841 0.812) 7.514 4.193 ( -2.083 1.508 -2.482) 3.574 4.225 ( 2.033 -0.883 -0.712) 2.328 4.306 ( -2.801 0.046 -3.500) 4.483 4.346 ( -4.477 -2.587 2.607) 5.790 4.416 ( -3.938 2.144 -2.613) 5.189 4.448 ( 0.674 1.453 2.440) 2.918 4.468 ( 0.087 3.187 -0.803) 3.287 4.630 ( 3.454 -7.538 1.056) 8.359 4.656 ( 5.135 1.249 5.029) 7.295 4.689 ( 5.198 5.007 6.809) 9.922 4.783 ( 3.855 -5.013 4.168) 7.574 4.813 ( 4.128 -2.446 6.730) 8.265 4.846 ( 3.450 -0.190 4.796) 5.911 4.921 ( 2.799 -3.985 5.744) 7.530 5.017 ( 2.409 3.967 4.605) 6.538 5.081 ( 1.305 -0.998 5.512) 5.751 5.315 ( -6.706 3.651 -6.209) 9.841 5.381 ( -4.912 4.024 -2.862) 6.965 5.409 ( -5.806 -5.030 -1.506) 7.828 5.472 ( -6.566 -4.119 -0.045) 7.751 5.561 ( -1.078 1.364 1.299) 2.170 5.588 ( -1.863 -0.545 1.566) 2.494 5.629 ( 1.531 -0.338 -0.329) 1.602 5.643 ( 0.874 -1.455 -3.088) 3.524 5.803 ( -2.571 2.546 -2.012) 4.140 5.826 ( -3.198 -0.210 -3.105) 4.462 5.948 ( 0.577 0.963 -0.662) 1.304 5.951 ( 1.304 1.728 -0.008) 2.165 5.997 ( 0.769 1.564 -0.812) 1.923 6.003 ( -0.480 -0.194 -1.972) 2.038 6.100 ( -0.094 2.637 -1.726) 3.153 6.111 ( 4.915 -2.685 -2.284) 6.049 6.129 ( -0.344 0.224 -1.148) 1.219 6.144 ( -1.580 -0.795 -0.667) 1.890 6.204 ( -2.393 -2.139 -2.121) 3.847 6.209 ( -0.256 -1.934 -4.412) 4.825 6.314 ( 2.705 2.906 0.902) 4.071 6.352 ( 3.551 -1.136 1.627) 4.068 6.416 ( -0.027 6.258 -4.585) 7.758 6.503 ( -1.667 -2.661 -3.767) 4.904 6.631 ( -4.339 0.687 -2.116) 4.877 6.657 ( -3.771 -1.673 -1.412) 4.361 6.752 ( -1.309 1.193 -3.496) 3.919 6.773 ( -2.323 -0.743 -2.328) 3.372 7.207 ( -0.765 1.803 -0.943) 2.174 7.242 ( -0.910 -1.584 -1.313) 2.250 7.315 ( -3.004 0.572 -1.467) 3.392 7.327 ( -2.503 -0.572 -1.369) 2.909 9.828 ( -3.047 2.293 2.917) 4.801 9.892 ( -2.526 -4.324 2.270) 5.498 10.073 ( -0.452 3.559 -2.975) 4.660 10.124 ( 0.075 -1.770 -4.147) 4.510 10.404 ( -2.774 1.294 6.609) 7.283 10.441 ( -2.506 -2.300 6.553) 7.384 10.815 ( -0.400 2.611 -2.842) 3.881 10.865 ( -0.685 -2.124 -3.252) 3.944 11.101 ( -2.553 1.445 2.333) 3.749 11.137 ( -3.021 -1.973 2.710) 4.512 11.326 ( -1.550 0.894 -1.429) 2.290 11.337 ( -0.803 -0.135 -2.618) 2.742 11.489 ( 0.892 1.111 -3.460) 3.742 11.514 ( 1.247 -1.309 -4.282) 4.648 11.631 ( 5.015 0.110 4.714) 6.884 11.636 ( 6.262 -0.382 5.237) 8.172 14.069 ( -1.757 0.306 3.228) 3.688 14.076 ( -1.767 -0.388 3.238) 3.709 14.309 ( 0.209 0.607 -2.130) 2.225 14.322 ( 0.327 -0.561 -1.967) 2.072 ======================= Grid point 63 (37/58) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( -4.316 0.000 8.727) 9.736 1.820 ( -8.927 0.000 19.000) 20.992 1.863 ( 9.650 0.000 28.763) 30.339 1.902 ( -7.746 0.000 15.393) 17.233 2.141 ( -7.441 0.000 8.037) 10.953 2.188 ( -14.673 0.000 5.225) 15.576 2.331 ( -11.458 0.000 6.510) 13.178 2.404 ( -5.643 0.000 -1.594) 5.864 2.514 ( 2.433 0.000 13.686) 13.900 2.596 ( -1.075 0.000 6.387) 6.477 2.616 ( 6.668 0.000 -0.021) 6.668 2.699 ( -10.777 0.000 1.404) 10.868 2.731 ( -1.958 0.000 -1.861) 2.702 2.742 ( 2.041 0.000 2.900) 3.547 2.848 ( 3.386 0.000 -2.488) 4.202 2.858 ( -6.706 0.000 -11.430) 13.252 2.868 ( -9.940 0.000 2.324) 10.208 2.953 ( 6.162 0.000 -5.557) 8.297 3.004 ( 7.881 0.000 8.765) 11.787 3.113 ( -0.881 0.000 -1.797) 2.002 3.129 ( -12.271 0.000 3.490) 12.758 3.212 ( -1.783 0.000 2.107) 2.760 3.255 ( 6.416 0.000 -3.636) 7.375 3.333 ( -0.146 0.000 2.165) 2.170 3.341 ( 13.134 0.000 -14.814) 19.798 3.357 ( -7.358 0.000 2.987) 7.941 3.429 ( 0.719 0.000 2.791) 2.882 3.460 ( 10.215 0.000 -7.418) 12.624 3.508 ( -3.453 0.000 1.262) 3.676 3.573 ( -7.193 0.000 -4.077) 8.268 3.577 ( 1.509 0.000 -1.791) 2.342 3.637 ( 8.257 0.000 -12.116) 14.662 3.661 ( 12.972 0.000 -6.179) 14.369 3.679 ( 14.847 0.000 -5.553) 15.851 3.705 ( 14.234 0.000 -5.638) 15.310 3.860 ( 6.341 0.000 6.174) 8.851 3.916 ( 3.691 0.000 -1.399) 3.947 3.920 ( 3.174 0.000 2.258) 3.895 4.042 ( 2.909 0.000 -2.613) 3.910 4.068 ( 5.534 0.000 5.436) 7.758 4.163 ( -3.222 0.000 4.717) 5.712 4.215 ( 0.268 0.000 4.219) 4.227 4.357 ( -3.039 0.000 0.802) 3.143 4.413 ( 7.720 0.000 7.544) 10.794 4.427 ( -1.353 0.000 5.122) 5.298 4.553 ( 4.445 0.000 2.543) 5.121 4.675 ( 6.228 0.000 -5.853) 8.547 4.683 ( -0.828 0.000 0.655) 1.055 4.815 ( 12.427 0.000 7.263) 14.394 4.954 ( -3.444 0.000 0.196) 3.450 5.052 ( 3.312 0.000 6.744) 7.514 5.072 ( 2.773 0.000 5.957) 6.571 5.088 ( -5.433 0.000 0.774) 5.488 5.141 ( -0.065 0.000 2.510) 2.511 5.173 ( 3.974 0.000 -3.892) 5.562 5.215 ( -0.975 0.000 2.753) 2.920 5.248 ( -6.842 0.000 -2.351) 7.235 5.264 ( 0.070 0.000 5.574) 5.574 5.314 ( 3.324 0.000 -1.624) 3.700 5.358 ( 1.185 0.000 -3.666) 3.853 5.380 ( -0.190 0.000 -5.106) 5.110 5.438 ( -3.561 0.000 -2.696) 4.467 5.526 ( -1.614 0.000 -5.336) 5.575 5.527 ( 0.421 0.000 -8.405) 8.415 5.744 ( -2.589 0.000 1.042) 2.791 5.767 ( -4.762 0.000 3.298) 5.792 5.771 ( 2.488 0.000 4.046) 4.750 5.877 ( -2.527 0.000 -2.643) 3.657 5.932 ( -1.261 0.000 -1.989) 2.355 5.962 ( -7.463 0.000 1.044) 7.535 6.031 ( -3.351 0.000 -0.020) 3.351 6.039 ( 0.786 0.000 -3.761) 3.842 6.080 ( -2.934 0.000 0.196) 2.940 6.095 ( 1.093 0.000 0.424) 1.172 6.157 ( 2.579 0.000 -2.327) 3.474 6.203 ( -1.045 0.000 -4.177) 4.305 6.274 ( -0.106 0.000 -0.075) 0.130 6.324 ( 0.401 0.000 0.559) 0.688 6.386 ( -0.451 0.000 -2.911) 2.946 6.419 ( -1.923 0.000 -1.709) 2.573 6.493 ( 1.390 0.000 -1.407) 1.978 6.530 ( -6.233 0.000 -1.905) 6.518 6.633 ( -1.768 0.000 -1.796) 2.520 6.638 ( -0.286 0.000 -1.715) 1.738 7.129 ( -0.619 0.000 -0.941) 1.126 7.190 ( -2.082 0.000 -3.341) 3.936 7.214 ( -1.974 0.000 -0.244) 1.989 7.218 ( -0.120 0.000 -0.553) 0.566 9.784 ( -1.730 0.000 1.184) 2.097 9.869 ( -0.820 0.000 -3.092) 3.199 9.890 ( -3.629 0.000 -0.677) 3.692 9.972 ( -1.418 0.000 -4.818) 5.022 10.476 ( -5.933 0.000 7.493) 9.557 10.501 ( -7.184 0.000 6.654) 9.792 10.716 ( 2.111 0.000 -3.823) 4.367 10.747 ( 1.205 0.000 -5.841) 5.964 11.110 ( -2.983 0.000 3.860) 4.879 11.135 ( -3.906 0.000 2.290) 4.528 11.253 ( 1.412 0.000 -2.656) 3.008 11.286 ( 2.908 0.000 -4.490) 5.350 11.426 ( 0.988 0.000 -1.468) 1.770 11.460 ( 2.249 0.000 -3.506) 4.166 11.812 ( 1.394 0.000 2.992) 3.301 11.852 ( 2.515 0.000 0.606) 2.587 14.112 ( -1.955 0.000 3.310) 3.844 14.133 ( -2.014 0.000 3.780) 4.284 14.237 ( 0.867 0.000 -3.042) 3.163 14.270 ( 0.821 0.000 -3.021) 3.131 ======================= Grid point 64 (38/58) ======================= q-point: ( 0.14 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( -9.019 0.000 21.197) 23.035 1.864 ( -4.968 0.000 13.658) 14.533 1.893 ( 2.810 0.000 12.317) 12.633 1.946 ( -15.005 0.000 14.167) 20.636 2.086 ( -4.203 0.000 9.644) 10.520 2.217 ( -5.023 0.000 6.004) 7.828 2.242 ( -3.356 0.000 -2.204) 4.015 2.346 ( 11.684 0.000 22.362) 25.230 2.415 ( -16.072 0.000 4.994) 16.829 2.447 ( -6.512 0.000 -17.656) 18.818 2.546 ( -14.319 0.000 5.240) 15.247 2.612 ( -6.008 0.000 -9.748) 11.450 2.630 ( -4.244 0.000 3.333) 5.396 2.692 ( -7.267 0.000 -4.234) 8.411 2.796 ( 4.739 0.000 -11.541) 12.476 2.813 ( -7.285 0.000 7.524) 10.473 2.875 ( 2.700 0.000 0.364) 2.725 2.919 ( -0.138 0.000 0.284) 0.316 2.973 ( 2.047 0.000 1.242) 2.394 3.105 ( -5.370 0.000 -6.004) 8.055 3.154 ( -2.541 0.000 -0.240) 2.553 3.235 ( -4.481 0.000 5.822) 7.347 3.237 ( -5.233 0.000 1.203) 5.369 3.309 ( 1.695 0.000 -1.092) 2.017 3.314 ( 2.033 0.000 3.205) 3.795 3.337 ( 2.142 0.000 -10.797) 11.007 3.393 ( 2.286 0.000 -1.663) 2.826 3.472 ( 1.806 0.000 -2.143) 2.803 3.521 ( 6.027 0.000 -4.366) 7.442 3.659 ( 13.244 0.000 3.500) 13.699 3.693 ( 4.392 0.000 3.513) 5.624 3.783 ( 9.067 0.000 -8.565) 12.473 3.854 ( -0.654 0.000 -3.629) 3.688 3.880 ( -1.673 0.000 -1.264) 2.097 3.900 ( 13.752 0.000 -10.749) 17.454 3.924 ( 4.386 0.000 -5.750) 7.232 3.963 ( 7.513 0.000 -1.883) 7.745 3.974 ( 7.912 0.000 -5.995) 9.927 4.125 ( 7.922 0.000 -5.269) 9.514 4.127 ( 8.024 0.000 -6.300) 10.202 4.230 ( 1.844 0.000 5.171) 5.490 4.285 ( 0.383 0.000 4.525) 4.542 4.372 ( -2.121 0.000 7.611) 7.901 4.384 ( -3.634 0.000 -7.401) 8.245 4.517 ( -2.846 0.000 -4.514) 5.336 4.545 ( -2.357 0.000 -6.552) 6.963 4.657 ( 4.246 0.000 -0.078) 4.246 4.806 ( 2.562 0.000 -5.366) 5.946 4.841 ( -2.891 0.000 -1.621) 3.315 4.925 ( -5.709 0.000 1.695) 5.955 4.975 ( -7.852 0.000 4.799) 9.203 5.082 ( -1.438 0.000 1.534) 2.103 5.083 ( 0.025 0.000 -4.030) 4.030 5.171 ( 0.868 0.000 7.113) 7.166 5.202 ( 2.924 0.000 3.419) 4.499 5.216 ( 1.712 0.000 5.194) 5.469 5.260 ( -0.338 0.000 -0.573) 0.665 5.272 ( 4.845 0.000 -1.010) 4.949 5.305 ( -2.678 0.000 -6.941) 7.440 5.352 ( -2.738 0.000 -3.069) 4.113 5.360 ( 0.562 0.000 -3.550) 3.595 5.450 ( 4.702 0.000 1.189) 4.850 5.455 ( -0.894 0.000 -4.829) 4.911 5.484 ( 0.419 0.000 -3.826) 3.849 5.707 ( -8.401 0.000 -2.338) 8.720 5.744 ( -0.392 0.000 5.063) 5.079 5.794 ( 2.660 0.000 7.433) 7.894 5.799 ( -3.598 0.000 1.899) 4.068 5.884 ( -2.718 0.000 -1.700) 3.206 5.893 ( -3.400 0.000 4.111) 5.335 6.004 ( -4.509 0.000 0.797) 4.579 6.007 ( 1.650 0.000 5.296) 5.547 6.047 ( 5.176 0.000 -5.089) 7.259 6.153 ( 1.833 0.000 3.258) 3.738 6.183 ( 2.402 0.000 -3.310) 4.090 6.216 ( 3.072 0.000 3.158) 4.406 6.274 ( 1.200 0.000 0.651) 1.365 6.348 ( -1.288 0.000 -3.751) 3.966 6.365 ( 0.776 0.000 -0.175) 0.796 6.390 ( 1.826 0.000 0.992) 2.078 6.431 ( -3.781 0.000 0.648) 3.836 6.554 ( 4.022 0.000 3.091) 5.072 6.588 ( -2.404 0.000 -0.428) 2.441 6.605 ( -1.206 0.000 -0.925) 1.520 7.131 ( 0.527 0.000 1.425) 1.519 7.152 ( 0.226 0.000 -1.457) 1.475 7.189 ( -0.748 0.000 1.042) 1.283 7.223 ( 0.609 0.000 0.895) 1.082 9.788 ( 0.331 0.000 2.991) 3.009 9.854 ( 1.226 0.000 -1.426) 1.880 9.855 ( -0.819 0.000 3.427) 3.523 9.938 ( 0.646 0.000 -1.222) 1.382 10.422 ( -5.973 0.000 9.283) 11.039 10.441 ( -4.854 0.000 9.362) 10.546 10.745 ( 2.906 0.000 -3.272) 4.376 10.754 ( 3.303 0.000 -2.660) 4.241 11.082 ( -2.889 0.000 4.043) 4.969 11.087 ( -3.136 0.000 3.682) 4.836 11.278 ( 2.696 0.000 -1.495) 3.083 11.313 ( 3.275 0.000 -4.378) 5.468 11.434 ( 0.991 0.000 -1.854) 2.102 11.467 ( 1.454 0.000 -4.367) 4.603 11.816 ( -2.124 0.000 0.389) 2.160 11.841 ( -2.690 0.000 -1.955) 3.326 14.106 ( -1.418 0.000 3.807) 4.062 14.127 ( -1.668 0.000 4.296) 4.608 14.238 ( 1.428 0.000 -2.501) 2.880 14.266 ( 1.096 0.000 -2.631) 2.851 ======================= Grid point 65 (39/58) ======================= q-point: ( 0.29 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( -6.621 0.000 9.583) 11.648 1.818 ( -0.844 0.000 13.330) 13.356 1.952 ( 2.586 0.000 10.365) 10.683 2.033 ( -2.722 0.000 0.695) 2.809 2.121 ( -1.992 0.000 -4.273) 4.714 2.152 ( -3.559 0.000 10.013) 10.627 2.169 ( -6.739 0.000 -3.940) 7.806 2.223 ( 5.347 0.000 13.375) 14.404 2.254 ( -1.900 0.000 -7.241) 7.486 2.321 ( -12.655 0.000 -6.826) 14.378 2.326 ( -6.541 0.000 0.712) 6.580 2.494 ( -6.828 0.000 -0.020) 6.828 2.506 ( -4.280 0.000 -12.947) 13.637 2.676 ( 0.043 0.000 -7.600) 7.600 2.718 ( -6.332 0.000 0.300) 6.339 2.771 ( -6.464 0.000 -5.382) 8.411 2.820 ( -9.892 0.000 -8.418) 12.989 2.836 ( 10.762 0.000 16.816) 19.965 2.897 ( -12.731 0.000 -1.157) 12.783 3.046 ( 2.304 0.000 5.535) 5.996 3.159 ( -3.460 0.000 -1.288) 3.692 3.167 ( 6.536 0.000 3.534) 7.430 3.236 ( 4.185 0.000 -1.217) 4.358 3.253 ( -1.696 0.000 -2.431) 2.965 3.367 ( 1.455 0.000 -12.845) 12.927 3.408 ( 3.260 0.000 -1.280) 3.502 3.489 ( 4.101 0.000 -1.383) 4.328 3.526 ( 3.117 0.000 3.869) 4.969 3.614 ( 3.649 0.000 2.465) 4.403 3.676 ( -5.581 0.000 -1.919) 5.902 3.716 ( -5.161 0.000 -0.680) 5.206 3.800 ( 0.412 0.000 -2.220) 2.258 3.871 ( 4.997 0.000 -7.369) 8.903 3.924 ( 2.638 0.000 -5.341) 5.957 3.950 ( -3.067 0.000 -5.886) 6.637 3.968 ( 0.570 0.000 0.444) 0.722 4.049 ( -2.620 0.000 -1.662) 3.103 4.092 ( 8.510 0.000 2.861) 8.978 4.185 ( 6.517 0.000 -6.776) 9.401 4.218 ( 4.628 0.000 -1.445) 4.849 4.251 ( 0.289 0.000 -0.704) 0.761 4.295 ( 0.949 0.000 -0.860) 1.280 4.296 ( 1.494 0.000 -8.327) 8.460 4.361 ( 0.783 0.000 3.820) 3.899 4.459 ( -4.550 0.000 -6.141) 7.643 4.512 ( 1.853 0.000 -2.807) 3.364 4.631 ( -3.106 0.000 -6.469) 7.176 4.656 ( -1.861 0.000 -2.039) 2.761 4.813 ( -6.756 0.000 -5.115) 8.474 4.834 ( -2.717 0.000 -7.134) 7.634 4.882 ( -2.001 0.000 4.060) 4.526 4.954 ( -4.144 0.000 -2.403) 4.791 5.033 ( -1.984 0.000 -6.514) 6.810 5.106 ( -8.858 0.000 -3.533) 9.536 5.201 ( -3.310 0.000 -3.896) 5.113 5.204 ( -2.089 0.000 -2.935) 3.603 5.266 ( 0.912 0.000 2.831) 2.974 5.279 ( -4.158 0.000 -5.194) 6.653 5.360 ( 0.638 0.000 -1.992) 2.092 5.376 ( 4.489 0.000 2.556) 5.166 5.386 ( -2.025 0.000 -6.818) 7.113 5.459 ( 6.594 0.000 8.775) 10.976 5.473 ( 6.695 0.000 9.336) 11.488 5.593 ( 2.587 0.000 4.170) 4.907 5.621 ( 0.915 0.000 2.848) 2.991 5.714 ( -3.050 0.000 2.714) 4.083 5.777 ( 0.083 0.000 2.484) 2.486 5.843 ( -0.920 0.000 1.886) 2.098 5.875 ( 1.667 0.000 2.558) 3.053 5.902 ( 1.159 0.000 4.923) 5.057 6.000 ( 1.580 0.000 2.268) 2.764 6.077 ( -0.087 0.000 1.037) 1.041 6.137 ( 5.028 0.000 -3.742) 6.267 6.173 ( -0.485 0.000 2.318) 2.368 6.220 ( 4.105 0.000 -2.200) 4.657 6.280 ( -0.496 0.000 1.322) 1.412 6.313 ( -0.695 0.000 -1.148) 1.342 6.320 ( -1.571 0.000 1.591) 2.236 6.338 ( -1.415 0.000 -1.841) 2.322 6.398 ( -2.291 0.000 -0.389) 2.324 6.442 ( 4.394 0.000 5.995) 7.432 6.563 ( 1.355 0.000 2.401) 2.757 6.632 ( 3.543 0.000 2.253) 4.199 6.679 ( 4.443 0.000 4.213) 6.123 7.157 ( 0.114 0.000 2.881) 2.883 7.171 ( 1.800 0.000 0.284) 1.823 7.216 ( 2.069 0.000 3.266) 3.866 7.261 ( 1.943 0.000 2.493) 3.160 9.834 ( 1.104 0.000 4.593) 4.724 9.894 ( 2.979 0.000 0.579) 3.035 9.900 ( 0.952 0.000 6.250) 6.322 9.975 ( 2.242 0.000 2.283) 3.200 10.398 ( -4.366 0.000 10.913) 11.754 10.445 ( -3.065 0.000 11.193) 11.605 10.770 ( 2.047 0.000 -4.133) 4.612 10.798 ( 2.254 0.000 -3.281) 3.981 11.085 ( -0.083 0.000 6.364) 6.364 11.087 ( -0.534 0.000 6.724) 6.745 11.333 ( 3.248 0.000 -0.234) 3.256 11.347 ( 3.314 0.000 -3.877) 5.101 11.434 ( 0.646 0.000 -2.236) 2.327 11.453 ( 0.962 0.000 -4.713) 4.810 11.736 ( -5.062 0.000 -3.629) 6.228 11.745 ( -3.909 0.000 -2.542) 4.662 14.115 ( -0.944 0.000 4.399) 4.499 14.134 ( -1.250 0.000 4.655) 4.820 14.253 ( 1.773 0.000 -2.065) 2.722 14.271 ( 1.312 0.000 -2.284) 2.634 ======================= Grid point 66 (40/58) ======================= q-point: (-0.57 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.789 ( -2.725 0.000 -2.607) 3.771 1.827 ( -12.427 0.000 -10.979) 16.582 1.912 ( -5.835 0.000 -3.918) 7.028 1.944 ( 5.061 0.000 -1.769) 5.361 2.031 ( 1.203 0.000 -6.926) 7.030 2.083 ( 3.811 0.000 -4.598) 5.972 2.143 ( -1.433 0.000 0.840) 1.661 2.175 ( 2.383 0.000 6.049) 6.501 2.233 ( 0.858 0.000 -3.746) 3.843 2.314 ( 0.302 0.000 -10.566) 10.570 2.361 ( -1.465 0.000 8.437) 8.563 2.496 ( 6.668 0.000 2.907) 7.275 2.580 ( -2.292 0.000 -0.880) 2.456 2.580 ( 3.883 0.000 1.977) 4.357 2.593 ( 3.728 0.000 5.381) 6.546 2.646 ( 7.607 0.000 -1.036) 7.677 2.667 ( -2.562 0.000 -1.517) 2.977 2.794 ( -1.427 0.000 5.391) 5.577 2.956 ( -7.544 0.000 -3.653) 8.383 3.035 ( -6.089 0.000 -2.158) 6.460 3.097 ( 1.108 0.000 -1.875) 2.178 3.118 ( -9.073 0.000 -0.972) 9.125 3.251 ( -3.104 0.000 -9.097) 9.612 3.292 ( -1.125 0.000 -14.680) 14.723 3.358 ( 10.497 0.000 4.646) 11.479 3.458 ( 4.267 0.000 6.669) 7.917 3.517 ( -1.705 0.000 -2.152) 2.745 3.551 ( -3.850 0.000 -1.492) 4.129 3.599 ( -2.164 0.000 -0.461) 2.213 3.650 ( -0.848 0.000 -3.156) 3.268 3.658 ( 2.584 0.000 5.912) 6.452 3.730 ( -7.257 0.000 -3.056) 7.874 3.788 ( -1.223 0.000 4.461) 4.625 3.807 ( -5.146 0.000 -9.869) 11.130 3.945 ( 1.760 0.000 5.988) 6.242 3.951 ( -4.327 0.000 -1.103) 4.466 4.088 ( 6.636 0.000 -1.263) 6.755 4.110 ( -12.223 0.000 5.412) 13.367 4.165 ( -2.408 0.000 0.085) 2.410 4.185 ( -6.603 0.000 -8.569) 10.818 4.289 ( 2.634 0.000 9.315) 9.681 4.329 ( -2.009 0.000 1.919) 2.778 4.330 ( -6.259 0.000 5.557) 8.370 4.381 ( 8.144 0.000 1.114) 8.219 4.448 ( -4.361 0.000 0.185) 4.365 4.461 ( 0.082 0.000 4.527) 4.528 4.527 ( -7.716 0.000 1.437) 7.849 4.616 ( 3.931 0.000 -8.564) 9.423 4.662 ( -3.450 0.000 -5.366) 6.379 4.704 ( -1.605 0.000 -3.022) 3.422 4.900 ( -4.856 0.000 -8.710) 9.972 4.901 ( -2.271 0.000 -3.093) 3.838 4.923 ( -0.326 0.000 -3.129) 3.146 4.935 ( -0.746 0.000 -4.213) 4.278 5.054 ( -5.965 0.000 -7.167) 9.324 5.086 ( -7.073 0.000 -7.974) 10.659 5.238 ( 1.580 0.000 -1.855) 2.437 5.271 ( 0.005 0.000 -7.636) 7.636 5.313 ( 6.483 0.000 -3.726) 7.477 5.321 ( -0.183 0.000 1.937) 1.946 5.461 ( 2.789 0.000 2.271) 3.596 5.630 ( 3.187 0.000 3.178) 4.501 5.683 ( 4.177 0.000 6.816) 7.994 5.691 ( 5.056 0.000 9.166) 10.468 5.738 ( 5.945 0.000 5.940) 8.405 5.761 ( 2.693 0.000 6.159) 6.722 5.835 ( 2.525 0.000 -0.090) 2.527 5.860 ( 0.809 0.000 1.202) 1.449 5.904 ( -0.132 0.000 -0.868) 0.878 5.969 ( 0.891 0.000 0.262) 0.929 6.013 ( 0.873 0.000 -0.721) 1.132 6.031 ( -1.792 0.000 -0.076) 1.793 6.140 ( 0.211 0.000 -4.370) 4.375 6.189 ( -3.300 0.000 -2.681) 4.252 6.201 ( -1.611 0.000 1.234) 2.029 6.277 ( -1.171 0.000 -0.720) 1.375 6.286 ( -1.125 0.000 -1.415) 1.808 6.299 ( -2.269 0.000 3.832) 4.454 6.322 ( 0.478 0.000 -3.422) 3.455 6.371 ( 4.898 0.000 -1.971) 5.280 6.588 ( 4.692 0.000 5.316) 7.091 6.683 ( 5.212 0.000 5.136) 7.318 6.723 ( 2.715 0.000 2.487) 3.682 6.759 ( 1.107 0.000 1.282) 1.693 7.184 ( 0.277 0.000 2.904) 2.918 7.212 ( 1.648 0.000 0.694) 1.788 7.302 ( 2.824 0.000 4.290) 5.136 7.332 ( 2.360 0.000 3.420) 4.155 9.892 ( 0.600 0.000 5.146) 5.181 9.963 ( 2.646 0.000 1.198) 2.905 9.968 ( 0.526 0.000 6.487) 6.508 10.041 ( 2.000 0.000 2.675) 3.340 10.415 ( -2.794 0.000 11.103) 11.449 10.484 ( -2.079 0.000 11.026) 11.220 10.761 ( 1.307 0.000 -5.281) 5.440 10.795 ( 1.524 0.000 -4.527) 4.777 11.156 ( 0.886 0.000 7.877) 7.926 11.174 ( 2.263 0.000 7.578) 7.909 11.375 ( 1.952 0.000 -3.131) 3.690 11.396 ( 2.661 0.000 1.147) 2.897 11.430 ( 0.731 0.000 -1.358) 1.543 11.435 ( 0.838 0.000 -4.668) 4.742 11.610 ( -3.867 0.000 -4.799) 6.163 11.634 ( -4.171 0.000 -4.538) 6.164 14.133 ( -0.943 0.000 4.675) 4.769 14.147 ( -1.131 0.000 4.580) 4.717 14.272 ( 1.648 0.000 -2.034) 2.618 14.280 ( 1.306 0.000 -2.229) 2.583 ======================= Grid point 67 (41/58) ======================= q-point: (-0.43 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( -15.079 0.000 0.463) 15.086 1.586 ( -13.287 0.000 5.461) 14.366 1.879 ( 7.699 0.000 -12.690) 14.843 1.991 ( 5.181 0.000 -7.645) 9.235 2.116 ( 7.655 0.000 -0.111) 7.656 2.210 ( 4.285 0.000 -4.583) 6.274 2.233 ( 6.277 0.000 5.243) 8.178 2.274 ( 12.236 0.000 -0.266) 12.239 2.332 ( 1.702 0.000 0.360) 1.740 2.362 ( 12.750 0.000 -6.195) 14.175 2.364 ( 13.107 0.000 -10.499) 16.794 2.522 ( 1.543 0.000 -8.546) 8.684 2.578 ( 0.278 0.000 -1.210) 1.242 2.605 ( -3.790 0.000 -1.070) 3.938 2.680 ( -8.902 0.000 -5.559) 10.495 2.731 ( 10.384 0.000 2.713) 10.733 2.825 ( 8.537 0.000 4.923) 9.854 2.882 ( -6.021 0.000 -3.385) 6.907 2.900 ( 7.111 0.000 13.353) 15.128 2.969 ( -4.247 0.000 5.778) 7.171 3.013 ( 9.058 0.000 -0.444) 9.069 3.097 ( -4.332 0.000 -9.350) 10.305 3.111 ( 3.071 0.000 2.204) 3.780 3.198 ( 4.459 0.000 -0.569) 4.495 3.332 ( -7.700 0.000 -13.979) 15.959 3.350 ( -4.926 0.000 -7.216) 8.737 3.472 ( -16.329 0.000 11.898) 20.204 3.541 ( -1.850 0.000 -3.949) 4.361 3.563 ( -3.554 0.000 1.840) 4.003 3.602 ( -5.007 0.000 4.107) 6.476 3.621 ( -5.837 0.000 -4.308) 7.254 3.641 ( 3.372 0.000 2.768) 4.362 3.765 ( 1.810 0.000 5.017) 5.333 3.849 ( -0.373 0.000 11.389) 11.395 3.884 ( -7.685 0.000 -0.427) 7.697 3.885 ( -11.514 0.000 4.181) 12.250 3.952 ( -1.592 0.000 -2.536) 2.995 4.056 ( -1.988 0.000 8.294) 8.530 4.143 ( -3.569 0.000 3.314) 4.871 4.169 ( -8.975 0.000 4.299) 9.952 4.180 ( -12.981 0.000 6.153) 14.365 4.280 ( 7.593 0.000 1.322) 7.707 4.300 ( -5.239 0.000 4.912) 7.182 4.381 ( -1.891 0.000 -0.891) 2.090 4.385 ( -8.141 0.000 6.459) 10.392 4.469 ( -1.003 0.000 -0.156) 1.015 4.513 ( 0.425 0.000 2.596) 2.630 4.630 ( 0.707 0.000 -1.561) 1.713 4.652 ( -0.276 0.000 1.031) 1.067 4.679 ( -1.282 0.000 -1.743) 2.164 4.758 ( 0.887 0.000 -0.371) 0.962 4.778 ( -0.708 0.000 -6.650) 6.688 4.876 ( -2.555 0.000 -6.876) 7.335 4.893 ( -2.116 0.000 -4.827) 5.271 4.919 ( -1.380 0.000 -0.385) 1.433 4.988 ( 1.252 0.000 -3.594) 3.805 5.244 ( 4.815 0.000 -4.059) 6.297 5.270 ( 2.121 0.000 -1.339) 2.508 5.374 ( 7.488 0.000 -5.327) 9.190 5.511 ( 7.551 0.000 2.856) 8.073 5.546 ( 4.726 0.000 -0.408) 4.744 5.640 ( -2.806 0.000 -5.009) 5.742 5.767 ( -1.463 0.000 3.251) 3.565 5.796 ( -1.084 0.000 4.783) 4.905 5.814 ( -2.009 0.000 -1.206) 2.343 5.816 ( 3.709 0.000 0.528) 3.746 5.903 ( 4.108 0.000 3.658) 5.500 5.907 ( 0.364 0.000 -1.253) 1.304 5.924 ( 5.314 0.000 2.196) 5.750 5.960 ( 0.572 0.000 2.016) 2.096 6.017 ( -0.652 0.000 -0.698) 0.955 6.066 ( 2.168 0.000 -2.354) 3.200 6.072 ( -2.201 0.000 -4.877) 5.350 6.110 ( 2.727 0.000 -6.146) 6.724 6.220 ( -0.351 0.000 2.757) 2.779 6.235 ( -2.074 0.000 -0.034) 2.074 6.262 ( -0.267 0.000 0.611) 0.667 6.278 ( -2.138 0.000 2.235) 3.093 6.288 ( -0.134 0.000 -4.043) 4.045 6.470 ( 4.778 0.000 -2.782) 5.529 6.697 ( 2.647 0.000 3.375) 4.290 6.741 ( -0.963 0.000 -3.210) 3.351 6.762 ( -1.248 0.000 1.037) 1.622 6.790 ( 2.329 0.000 1.699) 2.883 7.207 ( -0.053 0.000 1.710) 1.711 7.241 ( 0.970 0.000 -0.232) 0.997 7.367 ( 0.707 0.000 1.949) 2.073 7.382 ( 0.266 0.000 1.459) 1.483 9.925 ( -1.287 0.000 3.999) 4.201 9.998 ( 0.254 0.000 -0.104) 0.274 10.022 ( 0.322 0.000 5.217) 5.227 10.087 ( 1.418 0.000 0.203) 1.433 10.457 ( -1.255 0.000 9.957) 10.036 10.526 ( -1.721 0.000 9.352) 9.509 10.749 ( 1.716 0.000 -5.606) 5.863 10.805 ( 2.954 0.000 -5.133) 5.922 11.207 ( -1.620 0.000 5.943) 6.160 11.256 ( 0.164 0.000 6.016) 6.018 11.367 ( -0.406 0.000 -2.712) 2.742 11.398 ( -0.997 0.000 -4.577) 4.684 11.463 ( 2.993 0.000 1.487) 3.342 11.466 ( 2.743 0.000 2.566) 3.756 11.519 ( -1.103 0.000 -5.182) 5.298 11.521 ( -3.202 0.000 -4.797) 5.768 14.146 ( -1.448 0.000 4.402) 4.634 14.157 ( -1.394 0.000 4.112) 4.342 14.279 ( 0.849 0.000 -2.582) 2.718 14.288 ( 1.270 0.000 -2.429) 2.741 ======================= Grid point 68 (42/58) ======================= q-point: (-0.29 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( -2.672 0.000 24.109) 24.257 1.441 ( -9.336 0.000 18.041) 20.314 2.033 ( 2.675 0.000 -4.870) 5.556 2.054 ( 14.680 0.000 -0.259) 14.682 2.145 ( -6.264 0.000 -4.441) 7.678 2.217 ( -2.567 0.000 -0.413) 2.600 2.371 ( -0.357 0.000 -2.782) 2.805 2.375 ( 7.160 0.000 -6.066) 9.385 2.460 ( 8.536 0.000 4.472) 9.637 2.537 ( 10.953 0.000 -4.681) 11.911 2.579 ( -0.286 0.000 12.772) 12.775 2.582 ( 7.531 0.000 -11.730) 13.940 2.633 ( 19.743 0.000 -13.314) 23.813 2.638 ( 11.315 0.000 -2.254) 11.537 2.704 ( 7.110 0.000 -4.131) 8.223 2.801 ( -3.134 0.000 -0.046) 3.134 2.809 ( 6.970 0.000 -5.829) 9.086 2.921 ( -4.976 0.000 0.704) 5.026 3.026 ( -5.995 0.000 -3.487) 6.936 3.028 ( 1.276 0.000 4.826) 4.992 3.048 ( -1.925 0.000 2.207) 2.929 3.087 ( 6.334 0.000 -3.299) 7.142 3.116 ( 2.320 0.000 2.179) 3.183 3.189 ( 4.153 0.000 10.344) 11.146 3.219 ( -0.961 0.000 -3.801) 3.920 3.275 ( -1.746 0.000 5.813) 6.069 3.426 ( -2.001 0.000 -1.179) 2.323 3.429 ( -8.276 0.000 -0.886) 8.323 3.522 ( -2.220 0.000 1.586) 2.728 3.562 ( 10.036 0.000 2.679) 10.388 3.563 ( -1.578 0.000 6.619) 6.805 3.590 ( -8.866 0.000 0.639) 8.889 3.714 ( -8.657 0.000 4.378) 9.701 3.734 ( -3.689 0.000 8.765) 9.510 3.780 ( -12.778 0.000 8.923) 15.585 3.875 ( -4.238 0.000 4.661) 6.299 3.902 ( -8.148 0.000 8.080) 11.475 3.927 ( -7.490 0.000 -5.487) 9.285 4.016 ( -2.805 0.000 1.226) 3.062 4.035 ( -7.342 0.000 -1.332) 7.462 4.115 ( -3.574 0.000 2.379) 4.293 4.262 ( 3.102 0.000 -1.326) 3.374 4.336 ( 0.248 0.000 7.027) 7.031 4.337 ( -1.768 0.000 0.750) 1.921 4.380 ( -3.837 0.000 -7.329) 8.272 4.460 ( 0.070 0.000 5.451) 5.452 4.490 ( 0.921 0.000 1.587) 1.835 4.636 ( -0.131 0.000 5.260) 5.261 4.644 ( -1.563 0.000 0.322) 1.596 4.709 ( 3.928 0.000 -0.350) 3.943 4.791 ( 2.958 0.000 2.156) 3.660 4.795 ( 2.045 0.000 1.912) 2.800 4.849 ( 2.241 0.000 2.828) 3.608 4.923 ( 5.606 0.000 8.333) 10.043 5.010 ( 6.605 0.000 3.072) 7.285 5.019 ( 3.080 0.000 1.891) 3.614 5.270 ( 1.129 0.000 -7.898) 7.978 5.279 ( 0.292 0.000 -4.473) 4.483 5.482 ( 5.728 0.000 -5.961) 8.267 5.558 ( -0.869 0.000 -2.649) 2.788 5.565 ( -0.569 0.000 -4.054) 4.093 5.612 ( -0.340 0.000 1.235) 1.281 5.709 ( -6.709 0.000 -0.544) 6.731 5.725 ( -5.011 0.000 2.656) 5.671 5.822 ( 5.367 0.000 -1.687) 5.626 5.832 ( -4.026 0.000 -5.068) 6.472 5.878 ( -1.703 0.000 3.856) 4.215 5.935 ( 0.077 0.000 -1.764) 1.766 5.964 ( -3.011 0.000 -7.354) 7.947 5.981 ( 1.134 0.000 -4.050) 4.206 6.027 ( 2.959 0.000 0.854) 3.080 6.054 ( 2.566 0.000 -2.521) 3.597 6.116 ( 3.160 0.000 0.503) 3.200 6.183 ( 3.381 0.000 1.056) 3.542 6.198 ( -2.732 0.000 0.739) 2.830 6.208 ( 1.737 0.000 0.762) 1.896 6.256 ( -0.443 0.000 -2.614) 2.651 6.269 ( -0.150 0.000 0.926) 0.938 6.310 ( 3.406 0.000 2.727) 4.364 6.496 ( 0.830 0.000 -4.551) 4.626 6.672 ( -2.367 0.000 -5.835) 6.297 6.705 ( -3.452 0.000 -2.104) 4.042 6.735 ( -0.757 0.000 1.003) 1.257 6.795 ( -1.543 0.000 -2.342) 2.805 7.202 ( -1.034 0.000 -0.179) 1.050 7.246 ( 0.271 0.000 -1.480) 1.505 7.350 ( -2.498 0.000 -1.464) 2.896 7.360 ( -2.153 0.000 -2.109) 3.013 9.899 ( -3.413 0.000 1.789) 3.853 9.977 ( -1.347 0.000 -1.922) 2.347 10.045 ( -1.155 0.000 1.097) 1.592 10.094 ( 0.281 0.000 -3.062) 3.075 10.511 ( -1.104 0.000 8.392) 8.464 10.570 ( -0.807 0.000 8.114) 8.154 10.735 ( 1.318 0.000 -5.622) 5.775 10.812 ( 2.130 0.000 -6.796) 7.122 11.189 ( -3.746 0.000 4.262) 5.674 11.265 ( -3.151 0.000 3.780) 4.921 11.315 ( -1.902 0.000 -4.488) 4.875 11.332 ( -1.779 0.000 -3.635) 4.047 11.443 ( -0.965 0.000 -3.723) 3.846 11.458 ( 0.016 0.000 -4.546) 4.546 11.574 ( 5.457 0.000 4.102) 6.826 11.582 ( 5.027 0.000 4.907) 7.025 14.143 ( -1.985 0.000 3.733) 4.228 14.156 ( -1.787 0.000 3.670) 4.082 14.268 ( 0.393 0.000 -3.126) 3.151 14.289 ( 0.862 0.000 -2.913) 3.038 ======================= Grid point 69 (43/58) ======================= q-point: (-0.14 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 0.553 0.000 27.153) 27.159 1.652 ( 4.320 0.000 31.899) 32.191 1.930 ( -9.961 0.000 0.990) 10.010 1.972 ( -5.212 0.000 -1.052) 5.317 2.187 ( -3.401 0.000 8.054) 8.743 2.329 ( 4.699 0.000 -0.487) 4.724 2.450 ( 6.014 0.000 -6.556) 8.896 2.453 ( -0.968 0.000 4.250) 4.359 2.556 ( 5.712 0.000 3.135) 6.515 2.586 ( -16.115 0.000 5.037) 16.884 2.590 ( -6.805 0.000 8.024) 10.521 2.591 ( -2.509 0.000 8.164) 8.541 2.684 ( 1.949 0.000 -1.541) 2.485 2.689 ( 1.208 0.000 0.458) 1.292 2.744 ( 6.794 0.000 4.881) 8.366 2.874 ( 2.779 0.000 0.554) 2.834 2.963 ( 1.369 0.000 -6.176) 6.326 3.005 ( 12.164 0.000 -13.182) 17.937 3.047 ( 13.693 0.000 -9.997) 16.954 3.062 ( 2.891 0.000 -4.815) 5.616 3.087 ( 0.610 0.000 1.197) 1.343 3.185 ( 0.107 0.000 -1.661) 1.664 3.215 ( 10.415 0.000 -4.265) 11.254 3.240 ( 2.628 0.000 2.260) 3.466 3.252 ( 8.257 0.000 -4.036) 9.191 3.348 ( 0.609 0.000 -2.598) 2.668 3.373 ( 0.372 0.000 4.137) 4.154 3.428 ( 11.169 0.000 -0.418) 11.177 3.459 ( -3.020 0.000 1.793) 3.512 3.526 ( -12.976 0.000 3.793) 13.519 3.536 ( -10.330 0.000 5.966) 11.929 3.559 ( 3.368 0.000 0.289) 3.381 3.632 ( -2.134 0.000 4.376) 4.869 3.716 ( -0.049 0.000 8.915) 8.915 3.718 ( -0.872 0.000 -0.575) 1.044 3.834 ( 0.207 0.000 4.428) 4.433 3.838 ( -5.773 0.000 2.706) 6.375 3.866 ( 1.194 0.000 6.121) 6.236 3.889 ( -6.677 0.000 -1.449) 6.832 3.955 ( 4.531 0.000 -1.856) 4.897 4.147 ( 4.903 0.000 -2.882) 5.688 4.264 ( -4.967 0.000 1.185) 5.106 4.320 ( 3.124 0.000 -0.540) 3.171 4.375 ( 5.333 0.000 4.338) 6.875 4.429 ( -4.163 0.000 6.045) 7.339 4.467 ( -4.656 0.000 -1.656) 4.941 4.528 ( 8.158 0.000 10.220) 13.077 4.615 ( 2.047 0.000 3.367) 3.940 4.660 ( 2.684 0.000 -9.356) 9.734 4.846 ( 9.044 0.000 6.357) 11.055 4.928 ( 3.725 0.000 4.014) 5.476 4.928 ( 5.120 0.000 7.416) 9.012 5.003 ( 6.545 0.000 9.911) 11.877 5.098 ( 4.718 0.000 6.714) 8.206 5.136 ( 5.781 0.000 4.225) 7.160 5.162 ( 3.967 0.000 6.610) 7.709 5.208 ( -4.881 0.000 -0.335) 4.892 5.217 ( 0.529 0.000 -5.247) 5.273 5.463 ( -2.891 0.000 -5.505) 6.218 5.491 ( -5.404 0.000 -2.712) 6.046 5.499 ( -4.202 0.000 -7.952) 8.994 5.507 ( -4.844 0.000 -5.706) 7.485 5.584 ( -1.420 0.000 -4.580) 4.795 5.638 ( -4.889 0.000 -1.818) 5.216 5.741 ( -0.722 0.000 -2.935) 3.023 5.826 ( -3.539 0.000 -5.401) 6.457 5.839 ( -5.096 0.000 4.801) 7.001 5.916 ( -0.548 0.000 -1.222) 1.339 5.952 ( 5.541 0.000 -0.343) 5.552 5.960 ( -0.178 0.000 -2.176) 2.183 6.041 ( 0.850 0.000 -1.673) 1.877 6.114 ( -3.574 0.000 -0.028) 3.574 6.118 ( 3.913 0.000 -3.878) 5.509 6.144 ( -2.237 0.000 -1.927) 2.953 6.152 ( -2.047 0.000 -2.583) 3.296 6.231 ( -0.289 0.000 -1.393) 1.423 6.272 ( -0.628 0.000 1.915) 2.016 6.316 ( 1.892 0.000 1.719) 2.556 6.403 ( 2.869 0.000 2.247) 3.644 6.449 ( -1.470 0.000 -4.519) 4.752 6.548 ( -4.173 0.000 -5.921) 7.244 6.648 ( 0.393 0.000 -3.514) 3.536 6.676 ( -5.305 0.000 -1.542) 5.525 6.709 ( -3.163 0.000 -4.656) 5.629 7.166 ( -1.634 0.000 -1.735) 2.383 7.232 ( -0.245 0.000 -1.689) 1.707 7.272 ( -3.140 0.000 -1.768) 3.603 7.277 ( -3.231 0.000 -4.119) 5.235 9.834 ( -3.549 0.000 0.445) 3.577 9.923 ( -1.781 0.000 -3.240) 3.697 9.985 ( -3.919 0.000 -2.219) 4.503 10.047 ( -1.467 0.000 -5.450) 5.644 10.524 ( -3.996 0.000 7.213) 8.246 10.581 ( -4.538 0.000 5.889) 7.435 10.719 ( 1.366 0.000 -5.063) 5.244 10.783 ( 0.837 0.000 -7.411) 7.458 11.145 ( -3.645 0.000 3.912) 5.347 11.204 ( -4.600 0.000 2.117) 5.064 11.263 ( 0.498 0.000 -4.349) 4.378 11.281 ( 0.165 0.000 -3.729) 3.733 11.422 ( 0.704 0.000 -2.036) 2.154 11.444 ( 1.613 0.000 -3.257) 3.634 11.717 ( 4.842 0.000 4.488) 6.602 11.738 ( 6.237 0.000 4.222) 7.531 14.128 ( -2.181 0.000 3.250) 3.914 14.145 ( -2.036 0.000 3.514) 4.061 14.250 ( 0.415 0.000 -3.326) 3.352 14.279 ( 0.689 0.000 -3.167) 3.241 ======================= Grid point 70 (44/58) ======================= q-point: ( 0.00 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( -0.374 -4.461 18.559) 19.091 1.686 ( 4.136 -6.532 26.000) 27.125 1.975 ( -12.392 4.521 23.107) 26.607 2.031 ( -13.143 -0.469 14.786) 19.788 2.145 ( -7.517 7.430 5.898) 12.104 2.249 ( -8.664 -1.424 3.739) 9.543 2.359 ( -6.773 6.801 0.648) 9.620 2.490 ( -7.466 6.438 -4.427) 10.807 2.507 ( -6.563 -5.789 1.592) 8.895 2.576 ( 6.275 0.167 -3.058) 6.982 2.601 ( 0.783 0.457 0.884) 1.266 2.652 ( -0.990 -3.938 -0.162) 4.064 2.720 ( -3.130 -2.155 1.818) 4.213 2.755 ( -3.148 -2.071 3.158) 4.916 2.832 ( 3.151 6.791 10.156) 12.617 2.894 ( -2.392 2.373 -5.839) 6.742 2.924 ( 1.399 1.468 0.869) 2.206 2.965 ( -5.985 3.726 -0.162) 7.052 3.005 ( 6.049 -2.879 5.643) 8.760 3.055 ( -9.825 -5.681 3.280) 11.814 3.130 ( 6.240 1.915 -2.413) 6.960 3.172 ( -4.823 -3.157 1.186) 5.886 3.240 ( -2.239 -3.260 -5.690) 6.929 3.258 ( 3.173 -6.880 1.394) 7.704 3.346 ( -0.712 1.101 0.448) 1.385 3.364 ( 1.526 0.132 0.580) 1.638 3.372 ( 2.808 1.531 0.737) 3.282 3.431 ( 2.220 -4.268 -1.509) 5.042 3.478 ( 8.572 3.034 -4.480) 10.137 3.541 ( 7.408 -2.273 -1.808) 7.957 3.625 ( 13.762 0.345 -7.030) 15.458 3.663 ( 10.059 -1.029 -8.638) 13.299 3.698 ( 11.584 1.541 -3.547) 12.212 3.716 ( 11.980 -1.553 0.826) 12.109 3.762 ( 7.454 3.204 -2.919) 8.622 3.823 ( -1.393 8.140 -1.165) 8.340 3.854 ( 4.669 -3.701 1.015) 6.044 3.960 ( 0.269 -2.617 -0.793) 2.747 4.043 ( 1.351 1.932 -5.823) 6.282 4.075 ( -3.023 -1.060 -2.711) 4.196 4.215 ( -0.759 4.953 6.136) 7.922 4.240 ( -0.822 1.991 4.766) 5.231 4.317 ( -2.819 -3.486 2.291) 5.034 4.365 ( 1.260 -6.913 4.946) 8.593 4.472 ( 7.215 3.681 2.142) 8.378 4.501 ( 4.816 0.208 2.704) 5.527 4.685 ( 5.507 3.029 -1.518) 6.466 4.736 ( 4.453 -0.604 -0.226) 4.500 4.884 ( -0.482 1.209 -0.377) 1.355 4.929 ( 2.136 0.177 1.064) 2.393 5.008 ( -1.104 -2.038 3.655) 4.328 5.026 ( -1.645 -1.037 3.226) 3.767 5.073 ( 0.590 1.136 2.305) 2.636 5.157 ( 2.337 -3.136 3.675) 5.367 5.188 ( 3.870 1.176 7.262) 8.313 5.228 ( 1.837 -0.829 2.470) 3.188 5.233 ( 4.209 0.827 -1.671) 4.603 5.247 ( -0.509 1.537 5.982) 6.197 5.324 ( -1.402 -4.348 2.397) 5.159 5.327 ( 0.728 -1.432 0.326) 1.640 5.397 ( -5.181 4.630 -6.425) 9.464 5.459 ( -0.887 -1.376 -5.257) 5.506 5.518 ( -1.955 2.013 -7.091) 7.626 5.543 ( 0.671 -0.257 -5.876) 5.920 5.735 ( -2.880 0.989 1.952) 3.617 5.764 ( -0.362 -0.981 0.232) 1.071 5.827 ( -4.248 3.086 -2.674) 5.892 5.871 ( -4.653 -1.506 -3.326) 5.915 5.926 ( -0.962 2.203 0.638) 2.487 5.983 ( -5.335 -0.148 1.068) 5.443 6.007 ( -1.923 -1.127 -1.559) 2.720 6.039 ( -2.770 -1.853 -0.742) 3.415 6.058 ( -2.229 0.177 -1.057) 2.473 6.087 ( -0.248 -1.565 -0.508) 1.664 6.156 ( 1.977 -0.069 -1.283) 2.358 6.164 ( 3.897 -0.760 -2.920) 4.928 6.332 ( -1.783 2.424 -1.428) 3.331 6.343 ( -0.397 1.821 -0.616) 1.963 6.380 ( -0.041 -0.212 -1.368) 1.385 6.405 ( -1.294 -1.467 -1.224) 2.307 6.511 ( 0.520 1.915 -1.104) 2.270 6.543 ( -3.768 0.025 -0.826) 3.857 6.606 ( -1.331 -0.752 -2.736) 3.134 6.628 ( -2.215 -1.602 -2.748) 3.876 7.149 ( -0.780 1.928 -0.768) 2.217 7.188 ( -1.294 -1.548 -1.338) 2.421 7.201 ( -1.572 0.370 -1.551) 2.240 7.215 ( -1.169 -0.619 -1.184) 1.775 9.800 ( -1.879 1.594 0.883) 2.617 9.838 ( -1.986 -2.103 -0.341) 2.913 9.921 ( -2.128 2.038 -3.360) 4.469 9.957 ( -1.587 -1.495 -4.518) 5.017 10.482 ( -6.219 0.566 7.328) 9.628 10.495 ( -6.845 -0.612 6.909) 9.745 10.724 ( 1.879 0.722 -4.332) 4.777 10.739 ( 1.428 -0.723 -5.340) 5.574 11.115 ( -3.116 0.481 3.378) 4.621 11.127 ( -3.567 -0.707 2.594) 4.467 11.262 ( 1.584 0.762 -2.890) 3.383 11.278 ( 2.277 -0.785 -3.723) 4.434 11.437 ( 1.445 0.934 -2.189) 2.784 11.454 ( 2.046 -0.642 -3.147) 3.808 11.819 ( 1.623 0.804 2.523) 3.106 11.839 ( 2.182 -1.101 1.339) 2.787 14.116 ( -1.956 0.431 3.380) 3.929 14.126 ( -1.979 -0.558 3.592) 4.139 14.246 ( 0.834 0.835 -2.961) 3.187 14.262 ( 0.819 -0.722 -2.975) 3.169 ======================= Grid point 71 (45/58) ======================= q-point: ( 0.14 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( -8.422 1.848 21.619) 23.275 1.836 ( -5.350 -1.340 18.699) 19.495 1.954 ( -0.695 4.151 15.864) 16.413 2.019 ( -9.142 5.908 4.956) 11.960 2.075 ( 2.657 -2.086 6.875) 7.660 2.178 ( -3.083 -3.524 19.943) 20.486 2.234 ( -7.187 -2.385 -3.107) 8.185 2.288 ( -4.407 -0.816 10.323) 11.254 2.318 ( -7.690 -3.462 -6.298) 10.526 2.386 ( -10.470 -5.691 -5.184) 12.995 2.578 ( -9.337 2.624 0.057) 9.699 2.639 ( -8.012 -3.678 -1.064) 8.880 2.704 ( -7.624 7.387 0.333) 10.621 2.712 ( -3.157 6.213 -2.187) 7.304 2.810 ( 0.172 -3.224 3.437) 4.716 2.857 ( -7.950 -6.760 -0.834) 10.468 2.865 ( -1.196 1.401 1.619) 2.452 2.915 ( 3.648 0.799 1.448) 4.005 2.937 ( 1.568 5.258 -12.292) 13.461 3.095 ( 5.605 -0.316 -2.172) 6.020 3.124 ( -4.418 -3.947 0.458) 5.942 3.163 ( -0.633 -2.151 1.585) 2.746 3.260 ( -0.792 -0.720 -5.325) 5.431 3.276 ( -6.568 -1.058 -5.422) 8.582 3.305 ( 5.036 1.503 1.784) 5.550 3.361 ( -1.151 -2.916 4.328) 5.344 3.454 ( 4.971 5.764 2.184) 7.919 3.505 ( 4.389 1.787 -4.709) 6.681 3.601 ( 4.817 4.447 -6.355) 9.131 3.666 ( 4.361 -1.861 -0.955) 4.836 3.728 ( 4.176 6.266 -4.422) 8.732 3.804 ( 6.728 2.032 -3.080) 7.673 3.850 ( -1.778 -2.374 -3.805) 4.825 3.866 ( 6.170 -2.871 -2.786) 7.354 3.876 ( 3.057 2.509 1.250) 4.147 3.934 ( 8.961 -1.690 -1.753) 9.286 3.955 ( 10.700 0.446 -6.657) 12.610 3.992 ( 7.001 2.413 -6.366) 9.766 4.055 ( 8.111 -5.857 -2.737) 10.372 4.084 ( 10.223 -4.556 -7.158) 13.285 4.249 ( -3.111 2.392 -0.668) 3.981 4.273 ( 0.385 1.920 5.584) 5.918 4.307 ( -0.358 -3.469 7.439) 8.216 4.395 ( 2.003 -6.127 1.071) 6.534 4.488 ( -0.789 3.129 -7.685) 8.334 4.567 ( -0.550 -2.648 -6.592) 7.125 4.665 ( -5.669 5.633 -7.978) 11.292 4.786 ( 1.531 -4.516 -5.082) 6.969 4.863 ( -0.696 2.590 1.019) 2.869 4.940 ( -2.426 0.414 3.818) 4.542 4.970 ( 2.525 -4.773 0.886) 5.471 4.993 ( -5.731 -0.297 1.875) 6.037 5.108 ( -4.282 3.779 0.391) 5.724 5.180 ( -2.646 -1.076 0.418) 2.887 5.226 ( 0.008 2.015 3.064) 3.667 5.238 ( -3.955 -0.310 3.151) 5.066 5.273 ( 1.581 -0.758 -1.751) 2.478 5.288 ( -0.291 -2.939 -2.256) 3.717 5.323 ( 1.925 2.040 1.426) 3.147 5.336 ( 2.201 2.968 -0.801) 3.781 5.384 ( 5.518 2.917 1.312) 6.378 5.436 ( -0.000 -0.448 -2.551) 2.590 5.495 ( 0.357 2.449 -6.462) 6.919 5.513 ( 1.928 0.604 -3.369) 3.928 5.693 ( -4.926 0.064 -0.320) 4.937 5.729 ( -2.383 -2.305 1.922) 3.833 5.767 ( -0.824 -0.844 4.319) 4.477 5.783 ( -1.046 -1.902 2.679) 3.448 5.901 ( -3.499 2.226 0.639) 4.196 5.923 ( -1.421 2.513 3.388) 4.451 5.961 ( -3.975 -3.591 1.329) 5.519 5.975 ( 0.358 -2.642 3.915) 4.737 6.067 ( 4.047 2.085 -2.302) 5.102 6.118 ( 2.834 -2.897 -0.170) 4.056 6.203 ( 2.853 1.909 0.503) 3.470 6.228 ( 3.848 -0.253 0.574) 3.898 6.298 ( -0.754 2.050 0.502) 2.242 6.331 ( -1.226 -1.270 -1.218) 2.145 6.377 ( 0.294 0.699 -0.429) 0.871 6.388 ( 0.783 -0.315 0.155) 0.858 6.473 ( -2.603 3.960 0.266) 4.747 6.545 ( 0.863 -2.143 2.033) 3.077 6.572 ( -0.457 -0.657 -0.470) 0.928 6.584 ( 0.139 -1.381 0.095) 1.391 7.143 ( -0.049 1.114 0.963) 1.474 7.160 ( -0.292 -0.020 -0.312) 0.428 7.186 ( 0.198 0.408 0.732) 0.861 7.209 ( 0.669 -1.341 0.643) 1.631 9.800 ( 0.229 1.122 2.893) 3.111 9.826 ( 0.098 -1.480 2.310) 2.745 9.888 ( 0.445 1.911 -0.355) 1.994 9.922 ( 0.599 -1.498 -1.056) 1.928 10.426 ( -5.694 0.447 9.293) 10.908 10.436 ( -5.135 -0.459 9.332) 10.662 10.747 ( 3.001 0.222 -3.111) 4.328 10.752 ( 3.198 -0.229 -2.805) 4.260 11.082 ( -2.900 0.055 3.910) 4.869 11.085 ( -3.026 -0.177 3.731) 4.808 11.287 ( 2.789 0.776 -1.979) 3.507 11.304 ( 3.070 -0.857 -3.337) 4.615 11.445 ( 1.160 0.928 -2.762) 3.136 11.461 ( 1.375 -0.625 -3.948) 4.227 11.820 ( -2.271 0.479 -0.114) 2.324 11.833 ( -2.553 -0.727 -1.290) 2.951 14.110 ( -1.452 0.453 3.889) 4.176 14.121 ( -1.566 -0.570 4.116) 4.440 14.246 ( 1.307 0.728 -2.474) 2.891 14.260 ( 1.153 -0.622 -2.557) 2.873 ======================= Grid point 72 (46/58) ======================= q-point: ( 0.29 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( -4.355 0.526 8.608) 9.661 1.824 ( -3.685 -0.094 11.149) 11.742 1.913 ( -3.166 -1.108 4.275) 5.434 1.959 ( -5.922 -4.981 1.331) 7.852 2.110 ( -1.530 0.879 -4.237) 4.590 2.139 ( -2.564 -0.758 -0.565) 2.733 2.157 ( -4.289 -0.890 1.754) 4.718 2.186 ( -1.522 -5.027 0.988) 5.345 2.363 ( -7.129 5.623 -1.451) 9.194 2.381 ( 9.183 9.315 17.357) 21.734 2.412 ( -8.256 6.985 -3.341) 11.319 2.457 ( -8.363 -2.954 -1.356) 8.973 2.584 ( -6.192 -2.299 -0.899) 6.666 2.633 ( 5.645 -6.854 11.931) 14.873 2.700 ( -3.798 6.465 -7.037) 10.282 2.774 ( -0.355 4.592 -7.408) 8.723 2.854 ( -9.619 3.296 -4.692) 11.198 2.909 ( -0.040 0.207 4.550) 4.555 2.931 ( -3.621 -0.695 -7.200) 8.089 3.059 ( 0.844 -6.970 1.678) 7.218 3.071 ( -0.770 1.862 -0.707) 2.135 3.092 ( -3.312 -2.132 0.490) 3.970 3.149 ( -5.631 -4.201 -4.531) 8.360 3.230 ( 2.420 -6.075 -9.078) 11.188 3.369 ( 3.991 1.737 1.686) 4.668 3.399 ( -0.416 1.659 -4.918) 5.207 3.462 ( 2.792 -0.681 1.931) 3.462 3.545 ( -0.792 -3.316 -0.932) 3.535 3.635 ( 2.504 3.475 -3.344) 5.434 3.702 ( -0.165 2.378 -4.007) 4.663 3.722 ( -2.754 -0.863 -2.060) 3.546 3.754 ( 0.915 -5.709 -3.542) 6.781 3.843 ( -1.923 3.554 -4.422) 5.990 3.920 ( -1.420 -2.570 -3.280) 4.402 3.962 ( 4.976 1.459 -5.340) 7.443 3.995 ( 4.136 -2.149 2.646) 5.359 4.072 ( -2.898 4.055 -0.044) 4.984 4.134 ( 7.163 2.122 -0.887) 7.524 4.167 ( 5.181 -3.613 -4.385) 7.689 4.188 ( 7.565 -1.638 -5.645) 9.580 4.282 ( 2.833 3.291 -2.209) 4.872 4.305 ( 4.715 4.449 -0.360) 6.492 4.326 ( -6.164 4.197 2.568) 7.887 4.398 ( 1.621 4.379 -0.103) 4.670 4.468 ( 1.056 -7.262 -1.923) 7.586 4.523 ( 0.121 4.295 -3.797) 5.734 4.531 ( -2.303 -6.295 -0.702) 6.739 4.642 ( -4.702 -8.682 -8.596) 13.091 4.815 ( -4.680 9.984 -6.406) 12.752 4.866 ( -3.031 1.396 1.969) 3.875 4.914 ( -5.635 -0.585 1.076) 5.767 4.958 ( 0.199 -1.052 -0.629) 1.242 5.023 ( -1.956 0.888 -4.200) 4.717 5.093 ( -5.824 -4.089 -8.310) 10.940 5.181 ( -3.562 -0.273 -2.829) 4.557 5.213 ( -5.119 -2.387 -2.502) 6.178 5.234 ( -1.310 2.285 -3.966) 4.761 5.278 ( 0.650 -1.348 -3.452) 3.763 5.341 ( -0.915 -0.908 -0.369) 1.341 5.352 ( 0.504 -1.484 -0.874) 1.795 5.408 ( 2.673 2.679 -1.872) 4.222 5.451 ( 0.733 -1.411 0.619) 1.706 5.505 ( 2.392 2.751 4.250) 5.599 5.566 ( 1.358 -2.913 3.857) 5.020 5.693 ( 2.651 3.925 5.733) 7.436 5.715 ( -0.108 1.048 5.545) 5.644 5.771 ( 0.835 0.578 3.161) 3.320 5.820 ( 0.609 -2.236 3.319) 4.048 5.904 ( 1.726 2.358 3.299) 4.408 5.942 ( 1.219 1.041 4.502) 4.779 5.990 ( 2.675 0.689 3.737) 4.647 6.050 ( 1.775 -3.090 3.053) 4.692 6.132 ( 3.748 0.204 -3.042) 4.831 6.153 ( 1.412 -1.675 -1.169) 2.483 6.234 ( 0.227 1.953 -0.601) 2.056 6.276 ( -0.595 -1.811 -1.177) 2.240 6.306 ( -0.828 0.202 0.403) 0.943 6.312 ( -1.732 -0.253 0.798) 1.924 6.353 ( -1.496 1.134 -1.039) 2.146 6.379 ( -1.783 -1.460 -0.199) 2.313 6.481 ( 3.562 3.176 3.549) 5.947 6.539 ( 2.259 -2.437 2.061) 3.911 6.644 ( 3.744 1.138 3.587) 5.309 6.667 ( 4.268 -1.099 4.274) 6.139 7.158 ( 0.349 0.312 2.026) 2.079 7.168 ( 0.609 -0.482 1.290) 1.506 7.229 ( 2.550 1.162 2.918) 4.046 7.251 ( 2.274 -0.976 2.624) 3.606 9.846 ( 1.200 1.096 4.534) 4.816 9.871 ( 1.559 -1.398 4.070) 4.577 9.928 ( 2.204 1.745 2.776) 3.951 9.960 ( 2.271 -1.415 2.332) 3.549 10.410 ( -4.032 1.091 10.955) 11.725 10.433 ( -3.385 -1.120 11.089) 11.649 10.777 ( 2.113 0.664 -3.900) 4.485 10.791 ( 2.215 -0.670 -3.480) 4.179 11.085 ( -0.159 0.042 6.447) 6.449 11.086 ( -0.381 -0.065 6.624) 6.635 11.337 ( 3.275 0.417 -0.915) 3.426 11.345 ( 3.318 -0.283 -2.707) 4.291 11.439 ( 0.668 0.479 -3.118) 3.225 11.449 ( 0.836 -0.426 -4.324) 4.425 11.737 ( -4.761 0.113 -3.308) 5.798 11.741 ( -4.183 -0.287 -2.766) 5.024 14.119 ( -0.995 0.412 4.444) 4.572 14.129 ( -1.141 -0.484 4.565) 4.730 14.258 ( 1.626 0.481 -2.094) 2.694 14.267 ( 1.402 -0.416 -2.210) 2.650 ======================= Grid point 73 (47/58) ======================= q-point: (-0.57 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( -6.257 0.942 -1.792) 6.576 1.801 ( -0.635 -3.087 -3.062) 4.394 1.901 ( 2.203 -1.704 -1.478) 3.153 1.944 ( -0.942 -5.187 0.202) 5.275 2.074 ( 1.915 3.891 -3.707) 5.704 2.098 ( 1.421 2.691 -1.812) 3.542 2.159 ( -2.046 4.120 -4.325) 6.314 2.195 ( 2.642 -0.340 -1.936) 3.293 2.272 ( -0.366 4.936 -3.453) 6.035 2.283 ( 2.223 -1.187 7.402) 7.819 2.372 ( 1.912 0.889 -2.885) 3.573 2.476 ( 2.416 -2.750 -4.413) 5.734 2.506 ( -4.801 -3.244 -8.808) 10.543 2.574 ( -4.620 1.934 -0.564) 5.040 2.670 ( -3.223 -2.001 -10.583) 11.242 2.725 ( -4.221 1.630 -5.350) 7.007 2.776 ( -1.266 3.858 1.897) 4.482 2.814 ( 2.709 3.920 8.811) 10.017 2.873 ( -1.684 4.799 3.613) 6.239 2.977 ( -6.667 -5.757 -1.871) 9.005 3.097 ( 3.765 2.015 1.048) 4.397 3.155 ( 1.213 -0.578 -8.427) 8.534 3.196 ( 5.804 -1.502 9.914) 11.586 3.216 ( 5.394 -8.764 7.278) 12.605 3.345 ( 0.202 -3.602 -7.091) 7.956 3.396 ( -1.746 -2.599 -4.673) 5.625 3.519 ( 0.589 4.230 1.021) 4.391 3.589 ( -1.896 0.419 -1.098) 2.231 3.597 ( 0.517 1.611 -0.900) 1.916 3.622 ( -0.935 -3.611 2.295) 4.380 3.663 ( -3.138 -0.938 -3.082) 4.498 3.693 ( -4.003 -3.029 1.150) 5.150 3.803 ( -2.699 1.266 -4.439) 5.347 3.837 ( -1.069 -2.393 1.205) 2.885 3.873 ( -7.104 6.453 -2.280) 9.865 3.992 ( -8.344 -3.684 1.110) 9.189 4.103 ( 0.949 1.688 2.345) 3.041 4.152 ( -3.736 0.740 0.824) 3.897 4.184 ( -0.019 2.432 -1.976) 3.133 4.231 ( -0.185 5.277 -1.015) 5.377 4.273 ( -8.657 -3.396 3.242) 9.848 4.291 ( 2.751 -1.064 0.947) 3.097 4.331 ( -1.783 1.095 -0.387) 2.128 4.362 ( -0.374 -3.510 0.153) 3.533 4.446 ( -5.130 1.193 5.243) 7.432 4.490 ( -4.177 -2.426 4.437) 6.559 4.545 ( 1.449 1.164 -1.764) 2.562 4.578 ( 3.645 2.568 -2.177) 4.962 4.711 ( -1.697 4.677 -0.915) 5.059 4.802 ( -3.216 3.385 -7.412) 8.760 4.848 ( -3.087 -1.176 -5.066) 6.048 4.886 ( -0.745 -2.695 -5.510) 6.179 4.934 ( -5.727 1.016 -7.514) 9.501 4.961 ( -2.897 -0.702 -5.638) 6.378 5.029 ( -3.822 0.687 -4.640) 6.051 5.085 ( -3.419 -2.081 -7.330) 8.352 5.231 ( 2.030 1.820 0.613) 2.794 5.261 ( 1.182 -0.580 -5.166) 5.331 5.283 ( 2.612 -1.998 -3.379) 4.715 5.306 ( 0.277 -2.434 -2.858) 3.764 5.484 ( 2.853 2.362 3.680) 5.221 5.555 ( 5.202 -5.400 6.976) 10.241 5.636 ( 5.021 -0.611 5.789) 7.687 5.655 ( 4.814 -2.239 7.170) 8.921 5.785 ( 2.926 1.504 3.029) 4.473 5.796 ( 1.810 0.452 3.063) 3.586 5.862 ( 3.287 2.139 2.731) 4.779 5.870 ( 1.106 0.665 1.908) 2.304 5.948 ( 0.452 3.879 -0.648) 3.959 5.988 ( 0.198 0.824 -0.487) 0.977 6.025 ( -0.557 0.360 -0.999) 1.199 6.035 ( -0.972 0.072 -2.015) 2.239 6.152 ( -0.181 1.353 -1.309) 1.891 6.184 ( 0.680 -0.959 2.667) 2.915 6.199 ( -3.298 1.163 -1.123) 3.673 6.255 ( 0.178 -2.872 2.003) 3.506 6.278 ( -1.322 -0.372 -0.721) 1.551 6.287 ( -0.545 -0.524 -1.518) 1.696 6.324 ( 0.290 0.278 -2.523) 2.555 6.344 ( 1.861 -1.897 -2.326) 3.531 6.615 ( 4.895 2.397 4.617) 7.143 6.660 ( 5.101 -2.044 4.279) 6.965 6.737 ( 2.331 1.040 2.818) 3.803 6.754 ( 1.514 -0.586 1.902) 2.501 7.185 ( 0.584 0.285 2.166) 2.261 7.198 ( 1.200 -1.051 1.191) 1.990 7.315 ( 2.774 1.005 4.052) 5.013 7.329 ( 2.536 -0.407 3.694) 4.499 9.905 ( 0.690 1.250 5.046) 5.244 9.934 ( 1.061 -1.660 4.549) 4.957 9.997 ( 1.951 1.700 3.185) 4.104 10.027 ( 2.038 -1.310 2.759) 3.672 10.431 ( -2.613 1.604 10.995) 11.415 10.466 ( -2.259 -1.673 10.935) 11.291 10.771 ( 1.402 0.879 -4.991) 5.258 10.788 ( 1.508 -0.755 -4.640) 4.937 11.161 ( 1.252 0.433 7.801) 7.912 11.169 ( 1.937 -0.400 7.652) 7.903 11.383 ( 2.171 0.741 -2.264) 3.224 11.395 ( 2.684 -0.298 0.181) 2.706 11.427 ( 0.463 -0.023 -2.691) 2.730 11.432 ( 0.768 -0.347 -3.205) 3.314 11.615 ( -3.931 0.524 -4.741) 6.180 11.627 ( -4.082 -0.637 -4.608) 6.189 14.136 ( -0.977 0.327 4.649) 4.762 14.144 ( -1.069 -0.355 4.601) 4.737 14.274 ( 1.548 0.214 -2.080) 2.601 14.278 ( 1.379 -0.191 -2.178) 2.585 ======================= Grid point 74 (48/58) ======================= q-point: (-0.43 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( -10.122 11.211 5.176) 15.967 1.771 ( -10.427 15.983 -0.059) 19.083 1.851 ( -0.747 -15.563 4.959) 16.351 1.919 ( 4.844 2.057 -7.022) 8.775 2.060 ( 7.395 -5.137 -4.242) 9.953 2.134 ( 1.739 1.832 -7.482) 7.897 2.238 ( 1.670 -4.149 -0.847) 4.552 2.314 ( 11.269 -2.704 -5.086) 12.656 2.331 ( 9.470 0.546 -7.349) 12.000 2.380 ( 3.889 -0.886 -1.031) 4.119 2.391 ( 5.472 1.946 1.927) 6.119 2.467 ( 8.635 4.449 -6.067) 11.453 2.536 ( 1.074 -4.224 -10.485) 11.355 2.567 ( 3.218 -1.649 -8.480) 9.218 2.630 ( 12.336 -9.149 4.298) 15.949 2.689 ( 2.582 -1.718 -0.607) 3.160 2.752 ( -1.293 -2.579 -5.005) 5.777 2.778 ( 5.590 -3.489 0.603) 6.617 2.933 ( 2.528 3.176 3.423) 5.310 2.966 ( 1.703 -0.248 -2.935) 3.402 3.091 ( -6.582 4.589 1.672) 8.196 3.156 ( -3.623 4.714 1.490) 6.130 3.256 ( -0.487 5.842 3.496) 6.826 3.295 ( -2.212 2.701 -3.111) 4.676 3.334 ( -1.893 7.438 -1.144) 7.760 3.383 ( 0.927 -2.321 3.298) 4.138 3.499 ( -4.067 -1.349 1.452) 4.525 3.521 ( -3.816 -2.559 -1.267) 4.766 3.545 ( -8.585 2.453 4.918) 10.194 3.596 ( -2.749 -2.279 3.754) 5.182 3.619 ( -1.478 1.894 3.436) 4.193 3.638 ( -3.384 -2.145 3.696) 5.451 3.705 ( -5.253 2.632 -0.526) 5.899 3.746 ( -8.049 -1.763 2.315) 8.559 3.822 ( -0.768 -11.900 10.028) 15.581 3.887 ( -0.671 -4.219 1.640) 4.576 3.999 ( -4.862 4.984 -2.833) 7.516 4.083 ( -6.110 -1.060 4.653) 7.753 4.115 ( -8.932 7.108 2.463) 11.678 4.172 ( -2.981 0.450 -1.860) 3.542 4.228 ( -9.652 -1.470 2.185) 10.004 4.240 ( -6.157 -4.735 4.397) 8.926 4.303 ( -0.076 1.397 0.909) 1.669 4.322 ( 1.496 -2.673 -0.237) 3.072 4.425 ( 0.489 5.006 7.205) 8.787 4.537 ( 1.632 -3.390 5.278) 6.482 4.555 ( 1.359 1.593 4.514) 4.976 4.579 ( -4.722 -1.451 0.515) 4.967 4.659 ( -1.276 5.795 -1.630) 6.153 4.696 ( -7.099 3.797 -3.770) 8.890 4.752 ( -4.638 -1.351 -3.684) 6.075 4.797 ( -1.227 -4.191 -3.393) 5.530 4.824 ( 1.874 -1.255 -3.234) 3.943 4.864 ( 1.433 -2.471 -2.171) 3.587 4.933 ( -2.640 3.134 -5.269) 6.675 5.001 ( 0.496 -1.631 -4.819) 5.112 5.277 ( 5.891 3.606 -4.092) 8.028 5.309 ( 4.093 4.571 -0.958) 6.210 5.347 ( 6.933 -2.756 -5.376) 9.196 5.434 ( 7.523 -7.437 -0.688) 10.601 5.587 ( 2.886 5.079 4.899) 7.624 5.666 ( -0.495 0.350 -0.047) 0.608 5.739 ( -0.736 -2.489 4.120) 4.870 5.761 ( 0.365 -2.229 4.145) 4.721 5.812 ( 0.242 1.020 -2.650) 2.850 5.838 ( 1.264 -0.474 -0.999) 1.680 5.870 ( 0.789 0.411 0.933) 1.289 5.897 ( 1.919 -1.131 0.181) 2.235 5.954 ( 0.993 1.017 -2.332) 2.731 5.969 ( 0.871 1.039 -2.290) 2.661 5.989 ( -0.147 -1.071 -1.664) 1.984 6.021 ( 0.383 -2.634 -3.278) 4.223 6.135 ( -0.048 3.827 0.643) 3.881 6.193 ( 0.389 0.455 2.562) 2.631 6.208 ( 0.583 2.620 0.214) 2.693 6.245 ( -1.524 0.975 -0.021) 1.809 6.257 ( -0.441 -1.383 0.793) 1.654 6.260 ( -1.056 -0.748 0.732) 1.487 6.313 ( 2.147 3.684 -4.533) 6.223 6.419 ( 5.040 -5.155 -3.325) 7.939 6.716 ( 1.822 1.611 2.375) 3.399 6.741 ( -0.256 -0.597 -0.841) 1.063 6.761 ( -0.645 0.455 0.364) 0.869 6.779 ( 1.327 -1.012 1.028) 1.960 7.208 ( 0.351 0.380 0.945) 1.077 7.225 ( 0.871 -1.235 -0.001) 1.511 7.376 ( 0.475 0.666 1.946) 2.111 7.383 ( 0.296 -0.043 1.696) 1.722 9.939 ( -1.129 1.372 3.887) 4.274 9.971 ( -0.571 -1.856 3.003) 3.575 10.046 ( 1.031 1.649 1.878) 2.704 10.075 ( 1.370 -1.183 0.544) 1.890 10.473 ( -1.381 1.518 9.709) 9.924 10.507 ( -1.596 -1.714 9.365) 9.653 10.766 ( 2.006 1.442 -5.366) 5.907 10.793 ( 2.637 -1.169 -5.173) 5.923 11.220 ( -1.216 1.171 5.926) 6.162 11.244 ( -0.336 -1.128 5.948) 6.063 11.377 ( -0.497 0.884 -3.111) 3.272 11.393 ( -0.834 -0.599 -4.221) 4.344 11.459 ( 2.642 0.049 2.257) 3.475 11.465 ( 2.856 -0.373 2.169) 3.605 11.518 ( -2.007 0.121 -5.204) 5.579 11.522 ( -1.996 -0.126 -4.986) 5.372 14.148 ( -1.437 0.259 4.330) 4.570 14.154 ( -1.411 -0.274 4.185) 4.425 14.281 ( 0.956 0.234 -2.544) 2.728 14.286 ( 1.167 -0.223 -2.468) 2.739 ======================= Grid point 75 (49/58) ======================= q-point: (-0.29 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( -9.064 11.312 12.373) 19.057 1.702 ( -2.336 21.144 22.158) 30.716 1.763 ( -9.231 -19.634 1.848) 21.775 2.088 ( 9.755 1.273 -1.196) 9.910 2.148 ( 1.838 -16.375 14.513) 21.957 2.227 ( 4.496 6.996 0.701) 8.345 2.240 ( 8.942 -6.865 -3.597) 11.833 2.324 ( 0.446 2.226 -6.025) 6.439 2.511 ( 2.196 -4.184 -9.703) 10.793 2.537 ( 11.079 3.314 -4.631) 12.457 2.572 ( 7.937 -2.827 -5.879) 10.274 2.581 ( 9.784 0.526 -9.081) 13.359 2.622 ( 17.776 -0.414 -12.488) 21.728 2.662 ( 10.576 -3.951 -8.363) 14.050 2.718 ( 0.065 5.449 -1.352) 5.615 2.780 ( 18.324 6.318 -4.505) 19.899 2.879 ( -1.783 -2.114 3.629) 4.563 2.944 ( 12.204 -6.295 0.511) 13.741 2.970 ( -10.031 4.291 12.291) 16.435 3.032 ( -0.909 5.962 10.134) 11.793 3.060 ( -2.676 3.164 -2.163) 4.674 3.105 ( 1.350 -0.877 -0.665) 1.742 3.152 ( 0.287 -0.726 -1.954) 2.104 3.197 ( -6.383 0.215 2.424) 6.831 3.225 ( -2.650 -1.417 2.466) 3.887 3.261 ( -6.878 -5.713 1.422) 9.053 3.357 ( -6.652 1.886 4.372) 8.180 3.465 ( -3.850 -1.874 -1.050) 4.409 3.492 ( -6.329 0.444 1.899) 6.623 3.528 ( -4.447 -2.699 0.766) 5.258 3.571 ( -3.129 1.878 3.257) 4.891 3.611 ( 0.916 -2.792 0.599) 2.999 3.651 ( -0.981 5.436 2.708) 6.152 3.765 ( -5.088 -2.684 0.215) 5.757 3.829 ( -5.178 -1.052 4.417) 6.887 3.855 ( -7.876 3.857 3.773) 9.547 3.904 ( -8.601 -2.459 6.463) 11.037 3.955 ( -4.352 -4.778 1.516) 6.639 3.991 ( -1.447 4.493 5.151) 6.987 4.046 ( -7.057 0.742 6.262) 9.464 4.125 ( 2.569 2.231 -2.412) 4.171 4.194 ( -0.088 -3.981 -1.318) 4.195 4.318 ( -0.744 1.764 1.121) 2.218 4.376 ( 0.639 -0.579 1.045) 1.355 4.452 ( -3.236 6.123 -1.310) 7.048 4.510 ( -1.819 0.546 2.032) 2.781 4.530 ( -4.888 1.254 2.332) 5.559 4.586 ( 0.966 -5.301 0.531) 5.415 4.637 ( 3.296 2.052 5.380) 6.634 4.677 ( 3.980 4.421 6.266) 8.640 4.762 ( 0.621 -6.085 0.630) 6.149 4.809 ( 4.243 -4.624 6.366) 8.939 4.834 ( 2.822 1.986 4.487) 5.660 4.927 ( 2.373 -3.637 4.009) 5.910 4.958 ( 5.784 5.606 0.515) 8.072 5.054 ( 4.806 -2.014 2.253) 5.677 5.314 ( 0.658 4.769 -6.625) 8.189 5.331 ( 0.888 5.025 -6.614) 8.354 5.428 ( 3.195 -4.600 -5.701) 7.992 5.473 ( -1.034 -7.211 -5.292) 9.004 5.590 ( -1.076 1.249 -1.825) 2.459 5.615 ( -3.264 0.461 -2.697) 4.259 5.686 ( -4.057 0.023 1.537) 4.338 5.719 ( -4.956 -1.882 1.305) 5.460 5.842 ( 1.670 2.123 -1.913) 3.310 5.864 ( 2.063 1.537 -3.117) 4.041 5.873 ( -2.289 -0.078 1.535) 2.757 5.930 ( 4.545 -2.511 -1.441) 5.388 5.960 ( -0.602 1.567 -1.380) 2.173 5.987 ( 1.287 0.574 0.508) 1.498 6.005 ( 0.862 -1.063 -2.592) 2.931 6.036 ( 3.646 -1.206 -0.379) 3.859 6.134 ( -0.282 1.446 -1.828) 2.348 6.169 ( -2.046 -1.973 -1.224) 3.095 6.204 ( -1.984 1.260 0.908) 2.520 6.234 ( -1.435 -1.489 0.302) 2.089 6.276 ( 2.567 2.289 1.341) 3.691 6.301 ( 3.360 -0.391 2.146) 4.006 6.332 ( 3.077 6.941 -3.681) 8.438 6.455 ( 1.772 -4.494 -4.865) 6.856 6.673 ( -3.084 0.292 -4.584) 5.533 6.688 ( -3.553 -1.126 -2.606) 4.548 6.757 ( -0.909 1.633 -0.155) 1.876 6.784 ( -1.251 -1.093 -1.627) 2.325 7.208 ( -0.482 0.745 -0.680) 1.118 7.230 ( 0.156 -1.349 -1.355) 1.918 7.356 ( -2.545 0.430 -1.502) 2.986 7.360 ( -2.414 -0.035 -1.857) 3.046 9.917 ( -3.122 1.715 1.578) 3.896 9.955 ( -2.225 -1.962 0.218) 2.975 10.059 ( -0.465 1.230 -1.149) 1.746 10.083 ( 0.119 -1.068 -2.731) 2.935 10.524 ( -1.074 1.262 8.368) 8.531 10.553 ( -0.898 -1.521 8.202) 8.390 10.756 ( 1.437 1.910 -5.934) 6.397 10.794 ( 1.860 -1.726 -6.535) 7.011 11.206 ( -3.688 1.570 3.944) 5.623 11.241 ( -3.420 -1.925 3.447) 5.224 11.326 ( -1.708 0.707 -4.007) 4.413 11.333 ( -1.663 -0.021 -3.760) 4.111 11.446 ( -0.709 0.293 -3.709) 3.788 11.453 ( -0.249 -0.413 -4.187) 4.215 11.575 ( 5.353 0.157 4.242) 6.832 11.579 ( 5.142 -0.237 4.673) 6.952 14.146 ( -1.946 0.275 3.704) 4.194 14.152 ( -1.849 -0.315 3.669) 4.121 14.274 ( 0.519 0.505 -3.056) 3.140 14.284 ( 0.753 -0.473 -2.953) 3.085 ======================= Grid point 76 (50/58) ======================= q-point: (-0.14 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( -2.708 1.831 22.903) 23.135 1.628 ( -7.487 -14.483 10.726) 19.515 1.928 ( 0.315 18.163 27.789) 33.200 2.136 ( -4.020 0.651 4.180) 5.835 2.221 ( -1.388 1.343 -4.472) 4.871 2.314 ( -0.943 -10.855 13.368) 17.246 2.426 ( 6.666 0.518 2.455) 7.123 2.445 ( -1.361 6.383 -2.586) 7.021 2.481 ( 9.167 -1.488 3.073) 9.782 2.573 ( -2.008 7.414 -1.866) 7.904 2.613 ( 0.724 -2.912 -5.795) 6.526 2.666 ( -5.508 3.428 11.939) 13.587 2.727 ( 5.191 3.408 -2.500) 6.694 2.751 ( -2.133 -0.517 0.182) 2.202 2.813 ( 0.693 -2.761 0.766) 2.948 2.846 ( -2.135 1.276 4.515) 5.155 2.902 ( 2.839 -0.951 -2.784) 4.088 2.926 ( 4.361 -4.493 -1.798) 6.515 3.044 ( 11.080 -0.754 -12.815) 16.958 3.065 ( -3.038 -0.080 -3.659) 4.757 3.119 ( 2.489 2.952 -4.711) 6.091 3.143 ( 2.325 -2.121 2.111) 3.789 3.185 ( 8.468 -4.442 0.219) 9.565 3.198 ( 5.553 -1.838 3.934) 7.049 3.251 ( 2.042 -0.507 1.520) 2.596 3.303 ( 1.866 -3.095 0.356) 3.631 3.383 ( 3.654 0.799 -1.119) 3.904 3.435 ( -0.474 -2.542 -0.088) 2.587 3.456 ( 9.171 2.727 0.059) 9.568 3.495 ( -5.337 0.241 -0.910) 5.419 3.524 ( 4.551 -0.185 1.862) 4.921 3.560 ( -6.916 -4.566 -1.420) 8.408 3.615 ( -5.250 -0.455 0.222) 5.274 3.622 ( -7.148 -2.519 2.512) 7.985 3.666 ( -2.590 0.367 2.377) 3.535 3.730 ( -2.021 -4.925 2.314) 5.804 3.931 ( 4.643 3.705 6.569) 8.856 3.943 ( 0.952 3.551 5.439) 6.565 4.031 ( -1.788 5.780 -0.776) 6.100 4.051 ( -1.395 4.187 -1.876) 4.796 4.170 ( 5.407 3.493 0.858) 6.494 4.257 ( 3.696 -1.286 1.347) 4.139 4.270 ( -1.420 -1.910 2.277) 3.294 4.332 ( -3.430 -4.904 2.203) 6.377 4.405 ( -1.098 3.167 2.197) 4.007 4.465 ( -4.058 -0.990 -0.096) 4.178 4.586 ( 4.431 1.281 6.842) 8.251 4.632 ( 3.943 -2.567 -2.901) 5.527 4.735 ( 7.232 9.441 5.200) 12.980 4.850 ( 4.450 2.628 7.907) 9.446 4.901 ( 4.212 -2.521 5.069) 7.056 4.956 ( 7.209 -5.331 8.578) 12.409 4.972 ( 4.779 1.774 7.749) 9.275 5.051 ( 4.754 -4.574 4.142) 7.790 5.078 ( 4.386 1.321 5.082) 6.842 5.160 ( 2.621 -4.017 1.078) 4.916 5.240 ( -3.911 4.259 0.591) 5.812 5.270 ( -0.307 5.054 -5.818) 7.712 5.359 ( -5.145 -7.239 -2.745) 9.296 5.387 ( -2.105 -6.152 -5.757) 8.684 5.513 ( -2.410 1.216 -5.363) 6.004 5.541 ( -1.961 -0.663 -5.551) 5.924 5.611 ( -3.606 1.870 -3.085) 5.100 5.634 ( -4.070 -0.511 -1.908) 4.524 5.779 ( -1.597 2.730 -1.858) 3.669 5.810 ( -4.061 -0.491 0.313) 4.103 5.904 ( -1.267 2.555 -3.449) 4.475 5.941 ( -1.056 -0.825 -1.591) 2.080 5.955 ( -1.188 3.863 -1.350) 4.261 5.998 ( 4.207 3.717 0.086) 5.614 6.047 ( -0.228 -1.232 -2.500) 2.796 6.078 ( 3.161 -2.051 -1.870) 4.207 6.095 ( -0.818 -2.428 -1.971) 3.232 6.120 ( -1.454 -1.501 -2.481) 3.244 6.153 ( -3.772 0.901 -0.398) 3.899 6.186 ( -3.159 -2.363 0.027) 3.945 6.333 ( 1.832 3.625 0.945) 4.170 6.361 ( 0.654 3.715 -1.306) 3.991 6.386 ( 2.737 -1.840 1.693) 3.707 6.425 ( -1.005 -2.520 -4.002) 4.834 6.560 ( -3.378 1.472 -4.889) 6.122 6.605 ( -1.756 -2.999 -3.225) 4.741 6.697 ( -3.812 1.117 -3.248) 5.131 6.710 ( -3.147 -0.158 -3.976) 5.073 7.181 ( -1.188 1.475 -1.550) 2.447 7.214 ( -0.535 -1.646 -1.453) 2.260 7.275 ( -3.148 0.174 -2.627) 4.104 7.277 ( -3.257 -0.038 -3.519) 4.795 9.853 ( -3.458 1.921 0.122) 3.957 9.897 ( -2.879 -2.271 -1.275) 3.882 10.004 ( -2.635 1.587 -4.003) 5.049 10.034 ( -1.716 -1.290 -5.174) 5.602 10.536 ( -4.120 1.237 7.030) 8.242 10.565 ( -4.393 -1.463 6.378) 7.882 10.735 ( 1.222 1.530 -5.698) 6.025 10.767 ( 0.962 -1.504 -6.857) 7.085 11.156 ( -3.752 1.161 3.313) 5.138 11.185 ( -4.045 -1.625 2.297) 4.927 11.272 ( -0.026 0.692 -4.013) 4.072 11.281 ( -0.066 -0.142 -3.784) 3.788 11.428 ( 1.036 0.572 -2.343) 2.625 11.439 ( 1.473 -0.495 -2.934) 3.320 11.721 ( 5.095 0.412 4.485) 6.800 11.732 ( 5.783 -0.597 4.359) 7.267 14.132 ( -2.150 0.357 3.282) 3.940 14.140 ( -2.078 -0.448 3.400) 4.010 14.258 ( 0.484 0.745 -3.233) 3.353 14.273 ( 0.622 -0.668 -3.169) 3.298 ======================= Grid point 84 (51/58) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( 1.788 0.000 -7.083) 7.305 2.013 ( -1.788 0.000 7.083) 7.305 2.037 ( 3.496 0.000 -7.116) 7.928 2.037 ( -3.496 0.000 7.116) 7.928 2.333 ( 11.527 0.000 -16.143) 19.836 2.333 ( -11.527 0.000 16.143) 19.836 2.366 ( -8.543 0.000 -18.116) 20.030 2.366 ( 8.543 0.000 18.116) 20.030 2.597 ( 1.370 0.000 -9.648) 9.744 2.597 ( -1.370 0.000 9.648) 9.744 2.649 ( 11.730 0.000 -6.586) 13.452 2.649 ( -11.730 0.000 6.586) 13.452 2.741 ( 5.360 0.000 -8.981) 10.458 2.741 ( -5.360 0.000 8.981) 10.458 2.795 ( 6.492 0.000 -4.360) 7.821 2.795 ( -6.492 0.000 4.360) 7.821 2.889 ( -4.252 0.000 -1.847) 4.636 2.889 ( 4.252 0.000 1.847) 4.636 3.060 ( -13.662 0.000 -0.759) 13.683 3.060 ( 13.662 0.000 0.759) 13.683 3.197 ( -13.557 0.000 4.240) 14.204 3.197 ( 13.557 0.000 -4.240) 14.204 3.291 ( 4.480 0.000 -8.857) 9.926 3.291 ( -4.480 0.000 8.857) 9.926 3.325 ( -1.826 0.000 -4.859) 5.191 3.325 ( 1.826 0.000 4.859) 5.191 3.479 ( -3.849 0.000 -2.403) 4.537 3.479 ( 3.849 0.000 2.403) 4.537 3.498 ( -1.734 0.000 -1.903) 2.574 3.498 ( 1.734 0.000 1.903) 2.574 3.550 ( -8.204 0.000 0.236) 8.207 3.550 ( 8.204 0.000 -0.236) 8.207 3.585 ( -3.103 0.000 0.477) 3.140 3.585 ( 3.103 0.000 -0.477) 3.140 3.735 ( -3.151 0.000 -12.579) 12.968 3.735 ( 3.151 0.000 12.579) 12.968 3.934 ( -3.334 0.000 -1.317) 3.585 3.934 ( 3.334 0.000 1.317) 3.585 4.057 ( 0.214 0.000 -2.168) 2.178 4.057 ( -0.214 0.000 2.168) 2.178 4.284 ( -0.716 0.000 -5.176) 5.225 4.284 ( 0.716 0.000 5.176) 5.225 4.407 ( -5.535 0.000 -6.812) 8.777 4.407 ( 5.535 0.000 6.812) 8.777 4.545 ( -3.874 0.000 -3.747) 5.390 4.545 ( 3.874 0.000 3.747) 5.390 4.647 ( -7.453 0.000 -1.952) 7.704 4.647 ( 7.453 0.000 1.952) 7.704 4.934 ( -9.176 0.000 -4.315) 10.140 4.934 ( 9.176 0.000 4.315) 10.140 5.076 ( 4.865 0.000 -3.134) 5.787 5.076 ( -4.865 0.000 3.134) 5.787 5.172 ( -0.354 0.000 -3.710) 3.727 5.172 ( 0.354 0.000 3.710) 3.727 5.190 ( -0.425 0.000 -1.452) 1.513 5.190 ( 0.425 0.000 1.452) 1.513 5.237 ( -0.981 0.000 0.213) 1.004 5.237 ( 0.981 0.000 -0.213) 1.004 5.310 ( 1.040 0.000 -3.823) 3.962 5.310 ( -1.040 0.000 3.823) 3.962 5.370 ( -4.675 0.000 -3.769) 6.005 5.370 ( 4.675 0.000 3.769) 6.005 5.460 ( -1.294 0.000 -1.028) 1.653 5.460 ( 1.294 0.000 1.028) 1.653 5.805 ( -0.386 0.000 0.071) 0.393 5.805 ( 0.386 0.000 -0.071) 0.393 5.829 ( 1.186 0.000 -0.644) 1.350 5.829 ( -1.186 0.000 0.644) 1.350 5.915 ( 0.546 0.000 -4.132) 4.168 5.915 ( -0.546 0.000 4.132) 4.168 6.035 ( 2.737 0.000 -1.008) 2.917 6.035 ( -2.737 0.000 1.008) 2.917 6.100 ( 3.215 0.000 -1.626) 3.602 6.100 ( -3.215 0.000 1.626) 3.602 6.137 ( -3.095 0.000 -2.280) 3.844 6.137 ( 3.095 0.000 2.280) 3.844 6.310 ( 1.523 0.000 -3.695) 3.997 6.310 ( -1.523 0.000 3.695) 3.997 6.362 ( -3.137 0.000 -3.053) 4.377 6.362 ( 3.137 0.000 3.053) 4.377 6.502 ( -3.761 0.000 -1.411) 4.016 6.502 ( 3.761 0.000 1.411) 4.016 6.617 ( 0.219 0.000 -0.250) 0.332 6.617 ( -0.219 0.000 0.250) 0.332 7.137 ( -0.556 0.000 -1.847) 1.929 7.137 ( 0.556 0.000 1.847) 1.929 7.213 ( -0.925 0.000 0.078) 0.928 7.213 ( 0.925 0.000 -0.078) 0.928 9.817 ( 0.363 0.000 -2.292) 2.321 9.817 ( -0.363 0.000 2.292) 2.321 9.903 ( 0.883 0.000 -2.197) 2.368 9.903 ( -0.883 0.000 2.197) 2.368 10.620 ( 3.998 0.000 -7.335) 8.353 10.620 ( -3.998 0.000 7.335) 8.353 10.623 ( 4.887 0.000 -5.936) 7.689 10.623 ( -4.887 0.000 5.936) 7.689 11.191 ( 3.200 0.000 -3.760) 4.938 11.191 ( -3.200 0.000 3.760) 4.938 11.197 ( 3.211 0.000 -4.589) 5.601 11.197 ( -3.211 0.000 4.589) 5.601 11.419 ( 0.291 0.000 -0.787) 0.839 11.419 ( -0.291 0.000 0.787) 0.839 11.849 ( 0.224 0.000 -0.989) 1.014 11.849 ( -0.224 0.000 0.989) 1.014 14.176 ( 1.520 0.000 -3.355) 3.683 14.176 ( -1.520 0.000 3.355) 3.683 14.205 ( 1.503 0.000 -3.717) 4.009 14.205 ( -1.503 0.000 3.717) 4.009 ======================= Grid point 86 (52/58) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( -0.333 0.000 -2.234) 2.259 1.981 ( 0.880 0.000 -4.645) 4.728 2.022 ( -3.678 0.000 -20.398) 20.727 2.116 ( -1.506 0.000 12.515) 12.605 2.151 ( 1.623 0.000 -3.065) 3.468 2.252 ( -8.453 0.000 15.029) 17.243 2.279 ( -0.148 0.000 -12.933) 12.934 2.351 ( -15.804 0.000 10.786) 19.133 2.478 ( -6.770 0.000 -1.418) 6.917 2.536 ( -11.523 0.000 15.535) 19.342 2.603 ( -15.166 0.000 -1.083) 15.205 2.650 ( -6.059 0.000 2.331) 6.492 2.652 ( -11.856 0.000 6.542) 13.542 2.715 ( -6.267 0.000 6.062) 8.719 2.812 ( -7.371 0.000 -0.165) 7.373 2.814 ( 9.474 0.000 16.509) 19.034 2.916 ( 8.438 0.000 -7.488) 11.282 2.962 ( -0.944 0.000 -2.963) 3.110 2.962 ( -4.693 0.000 1.939) 5.078 3.045 ( -1.229 0.000 -0.987) 1.576 3.053 ( 4.818 0.000 -10.686) 11.722 3.155 ( -6.575 0.000 2.830) 7.158 3.196 ( -10.818 0.000 -4.438) 11.693 3.248 ( -3.786 0.000 -2.114) 4.336 3.309 ( 5.912 0.000 3.019) 6.638 3.324 ( 0.649 0.000 0.282) 0.707 3.421 ( -2.338 0.000 -1.561) 2.811 3.489 ( 3.618 0.000 -20.443) 20.761 3.496 ( 9.669 0.000 3.566) 10.306 3.555 ( 1.990 0.000 4.262) 4.703 3.626 ( 9.979 0.000 -5.036) 11.178 3.668 ( 10.787 0.000 -8.902) 13.986 3.740 ( 8.741 0.000 -6.212) 10.724 3.782 ( -0.421 0.000 -7.373) 7.385 3.825 ( 3.703 0.000 3.633) 5.188 3.837 ( 17.139 0.000 -4.241) 17.655 3.913 ( 8.828 0.000 -1.501) 8.954 3.938 ( -0.470 0.000 -3.566) 3.597 4.000 ( 0.321 0.000 -6.862) 6.869 4.036 ( -0.537 0.000 -5.663) 5.689 4.168 ( -9.976 0.000 -8.623) 13.186 4.295 ( 4.580 0.000 -1.845) 4.938 4.331 ( -4.123 0.000 1.459) 4.374 4.432 ( 3.017 0.000 -1.630) 3.429 4.434 ( -6.520 0.000 3.280) 7.299 4.496 ( -1.439 0.000 -2.032) 2.490 4.579 ( -0.097 0.000 -5.526) 5.527 4.651 ( -7.310 0.000 -7.214) 10.271 4.776 ( -0.787 0.000 -7.747) 7.787 4.972 ( -10.511 0.000 -5.369) 11.802 4.995 ( -2.163 0.000 -4.227) 4.749 5.005 ( -5.229 0.000 2.993) 6.025 5.063 ( -3.398 0.000 -0.481) 3.432 5.164 ( -3.197 0.000 -6.481) 7.227 5.210 ( 4.902 0.000 -0.160) 4.905 5.223 ( -2.549 0.000 -1.665) 3.045 5.256 ( -1.045 0.000 -4.585) 4.702 5.288 ( -4.605 0.000 -1.990) 5.016 5.327 ( 4.463 0.000 4.644) 6.441 5.379 ( 3.428 0.000 4.559) 5.704 5.397 ( 8.292 0.000 5.963) 10.213 5.421 ( -1.283 0.000 2.124) 2.481 5.439 ( 2.017 0.000 7.727) 7.986 5.556 ( 6.170 0.000 5.840) 8.495 5.695 ( -4.994 0.000 1.335) 5.170 5.769 ( -0.788 0.000 0.014) 0.788 5.861 ( -0.418 0.000 4.268) 4.289 5.903 ( -0.102 0.000 4.277) 4.278 5.922 ( -3.751 0.000 3.317) 5.007 5.943 ( 5.107 0.000 -5.540) 7.534 5.988 ( -2.352 0.000 4.044) 4.678 6.044 ( -1.953 0.000 3.577) 4.076 6.091 ( 1.188 0.000 3.112) 3.331 6.137 ( 2.104 0.000 -1.464) 2.563 6.153 ( 4.169 0.000 -1.973) 4.612 6.229 ( 2.800 0.000 -1.362) 3.113 6.319 ( 1.149 0.000 -2.895) 3.115 6.321 ( 0.019 0.000 1.334) 1.334 6.363 ( 1.952 0.000 5.477) 5.815 6.429 ( -0.235 0.000 0.375) 0.443 6.451 ( -0.121 0.000 2.592) 2.595 6.597 ( -1.961 0.000 1.661) 2.569 6.605 ( 4.094 0.000 3.724) 5.534 6.640 ( 2.803 0.000 3.353) 4.370 7.141 ( 1.454 0.000 0.455) 1.524 7.183 ( 1.076 0.000 3.659) 3.814 7.213 ( 0.958 0.000 1.769) 2.012 7.244 ( 1.861 0.000 1.255) 2.245 9.838 ( 2.735 0.000 -0.330) 2.755 9.854 ( 1.437 0.000 3.807) 4.069 9.942 ( 1.302 0.000 5.412) 5.566 9.944 ( 3.075 0.000 1.649) 3.490 10.592 ( -3.786 0.000 8.170) 9.004 10.620 ( -2.663 0.000 9.369) 9.740 10.653 ( 4.021 0.000 -6.085) 7.294 10.684 ( 4.757 0.000 -4.781) 6.745 11.171 ( -2.010 0.000 5.100) 5.482 11.184 ( -1.810 0.000 5.824) 6.099 11.226 ( 3.711 0.000 -4.502) 5.835 11.245 ( 4.229 0.000 -2.141) 4.740 11.412 ( -0.176 0.000 -1.190) 1.203 11.415 ( -0.284 0.000 0.038) 0.286 11.792 ( -4.033 0.000 -3.309) 5.217 11.799 ( -4.078 0.000 -2.127) 4.600 14.180 ( -0.914 0.000 3.915) 4.020 14.187 ( 2.007 0.000 -2.899) 3.526 14.209 ( -1.204 0.000 4.154) 4.325 14.210 ( 1.730 0.000 -3.259) 3.690 ======================= Grid point 87 (53/58) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( 0.678 0.000 -18.795) 18.807 1.858 ( -8.865 0.000 -22.534) 24.215 1.960 ( -2.449 0.000 2.325) 3.377 2.031 ( -5.902 0.000 6.310) 8.639 2.101 ( -6.243 0.000 0.773) 6.291 2.165 ( -11.509 0.000 11.015) 15.931 2.226 ( -5.502 0.000 -2.287) 5.958 2.245 ( -2.167 0.000 6.528) 6.878 2.331 ( -9.367 0.000 9.679) 13.469 2.411 ( -14.624 0.000 6.689) 16.081 2.479 ( -1.993 0.000 5.543) 5.890 2.532 ( 5.210 0.000 6.939) 8.677 2.540 ( -8.684 0.000 7.215) 11.290 2.615 ( -0.465 0.000 7.792) 7.805 2.630 ( -9.922 0.000 -1.154) 9.989 2.713 ( -9.038 0.000 -0.987) 9.092 2.829 ( -10.124 0.000 4.343) 11.017 2.951 ( 1.605 0.000 -12.092) 12.198 2.952 ( -2.686 0.000 5.335) 5.972 3.070 ( 5.338 0.000 -10.054) 11.383 3.092 ( -3.166 0.000 -0.130) 3.169 3.174 ( -7.415 0.000 0.342) 7.423 3.194 ( 0.914 0.000 -0.907) 1.287 3.202 ( -0.122 0.000 -5.845) 5.846 3.228 ( 6.297 0.000 5.666) 8.471 3.432 ( 2.211 0.000 2.267) 3.167 3.438 ( 4.103 0.000 -4.522) 6.105 3.546 ( 2.959 0.000 -1.242) 3.210 3.576 ( 0.331 0.000 -4.590) 4.602 3.583 ( 17.644 0.000 -19.505) 26.301 3.666 ( -6.516 0.000 -4.123) 7.711 3.688 ( 0.995 0.000 1.112) 1.492 3.758 ( -0.672 0.000 -9.554) 9.578 3.840 ( 3.364 0.000 6.321) 7.161 3.881 ( 4.612 0.000 -2.997) 5.500 3.916 ( -2.087 0.000 -3.650) 4.204 3.948 ( 5.710 0.000 -7.041) 9.065 4.050 ( 13.131 0.000 -8.377) 15.575 4.057 ( 8.239 0.000 -5.489) 9.900 4.127 ( 7.399 0.000 -9.029) 11.674 4.205 ( 11.821 0.000 -1.569) 11.924 4.214 ( -0.702 0.000 -2.402) 2.502 4.303 ( -2.347 0.000 -1.118) 2.600 4.366 ( 2.328 0.000 -0.456) 2.372 4.477 ( -1.428 0.000 -1.913) 2.387 4.502 ( 0.221 0.000 10.538) 10.540 4.528 ( -1.434 0.000 -4.324) 4.555 4.614 ( 3.550 0.000 -6.248) 7.186 4.664 ( -0.130 0.000 -6.189) 6.190 4.714 ( -9.101 0.000 -1.437) 9.214 4.902 ( -3.706 0.000 -3.937) 5.407 4.906 ( -4.218 0.000 -6.243) 7.534 4.974 ( -7.413 0.000 -9.595) 12.125 5.005 ( -4.732 0.000 3.944) 6.160 5.090 ( -5.631 0.000 -6.840) 8.859 5.119 ( -6.216 0.000 -8.326) 10.390 5.207 ( -0.477 0.000 -3.954) 3.982 5.228 ( -1.989 0.000 1.431) 2.450 5.356 ( -5.875 0.000 5.154) 7.815 5.429 ( -1.171 0.000 7.645) 7.734 5.474 ( 1.290 0.000 5.779) 5.921 5.597 ( 4.436 0.000 3.374) 5.573 5.635 ( 8.465 0.000 7.338) 11.203 5.701 ( 4.237 0.000 5.676) 7.083 5.717 ( 3.305 0.000 6.337) 7.146 5.808 ( 0.692 0.000 6.101) 6.140 5.818 ( -3.388 0.000 1.506) 3.708 5.903 ( -1.927 0.000 3.943) 4.389 5.906 ( 0.015 0.000 0.929) 0.929 5.959 ( 0.488 0.000 -2.322) 2.373 6.001 ( 0.352 0.000 1.478) 1.520 6.070 ( 1.102 0.000 -2.939) 3.139 6.086 ( -2.227 0.000 1.595) 2.739 6.200 ( 5.388 0.000 0.158) 5.390 6.208 ( 1.045 0.000 0.382) 1.113 6.243 ( -1.051 0.000 -2.389) 2.610 6.275 ( -3.179 0.000 -3.307) 4.587 6.299 ( -1.016 0.000 -2.125) 2.355 6.364 ( -3.565 0.000 -2.746) 4.499 6.394 ( -1.325 0.000 5.359) 5.520 6.562 ( 4.032 0.000 6.071) 7.288 6.639 ( 4.255 0.000 4.549) 6.229 6.710 ( 2.502 0.000 4.309) 4.983 6.741 ( 3.285 0.000 2.383) 4.058 7.187 ( 1.913 0.000 1.127) 2.220 7.210 ( 0.025 0.000 2.351) 2.351 7.291 ( 3.096 0.000 4.414) 5.391 7.309 ( 3.049 0.000 2.508) 3.948 9.908 ( 3.744 0.000 0.504) 3.778 9.919 ( 1.691 0.000 4.029) 4.369 10.014 ( 1.171 0.000 5.340) 5.467 10.025 ( 2.735 0.000 2.506) 3.710 10.594 ( -3.066 0.000 9.218) 9.714 10.650 ( -2.330 0.000 10.040) 10.306 10.661 ( 1.862 0.000 -7.080) 7.320 10.706 ( 1.700 0.000 -6.158) 6.388 11.210 ( 1.492 0.000 6.349) 6.522 11.226 ( 0.666 0.000 7.221) 7.252 11.270 ( 3.936 0.000 -4.199) 5.755 11.320 ( 4.461 0.000 -1.801) 4.811 11.401 ( -0.071 0.000 -0.023) 0.074 11.414 ( 0.180 0.000 0.267) 0.322 11.658 ( -5.726 0.000 -4.492) 7.278 11.676 ( -5.151 0.000 -4.557) 6.877 14.198 ( -0.600 0.000 4.182) 4.225 14.206 ( 2.118 0.000 -2.871) 3.567 14.220 ( -1.078 0.000 4.235) 4.370 14.220 ( 1.732 0.000 -3.096) 3.547 ======================= Grid point 88 (54/58) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 0.761 0.000 -13.455) 13.477 1.692 ( -7.531 0.000 -3.632) 8.362 1.808 ( 0.342 0.000 -6.872) 6.880 1.880 ( -7.455 0.000 3.525) 8.246 2.073 ( -3.005 0.000 7.879) 8.433 2.121 ( -1.809 0.000 2.050) 2.734 2.185 ( -5.118 0.000 3.327) 6.104 2.204 ( -0.286 0.000 3.970) 3.980 2.221 ( -5.510 0.000 1.678) 5.760 2.305 ( -3.217 0.000 2.765) 4.242 2.357 ( -3.339 0.000 1.971) 3.877 2.461 ( -3.193 0.000 -6.242) 7.011 2.582 ( 8.417 0.000 4.019) 9.327 2.614 ( -2.399 0.000 1.521) 2.841 2.642 ( -1.087 0.000 -1.097) 1.544 2.795 ( 5.283 0.000 12.023) 13.132 2.805 ( -7.452 0.000 -7.428) 10.522 2.865 ( 5.650 0.000 5.149) 7.644 2.928 ( -3.028 0.000 1.730) 3.487 3.030 ( -7.911 0.000 -0.681) 7.940 3.059 ( 4.927 0.000 2.415) 5.487 3.076 ( 0.269 0.000 -0.391) 0.475 3.087 ( -1.338 0.000 -4.662) 4.850 3.141 ( -4.186 0.000 6.037) 7.346 3.236 ( -0.191 0.000 -14.836) 14.837 3.386 ( -11.716 0.000 -10.920) 16.016 3.543 ( 7.681 0.000 -2.480) 8.072 3.560 ( 5.978 0.000 3.788) 7.077 3.582 ( 1.482 0.000 0.381) 1.530 3.627 ( 0.429 0.000 -5.638) 5.655 3.650 ( 0.336 0.000 2.568) 2.590 3.680 ( -3.409 0.000 -3.413) 4.824 3.798 ( 1.852 0.000 5.541) 5.842 3.869 ( 3.809 0.000 3.488) 5.165 3.912 ( -2.997 0.000 -8.499) 9.012 3.986 ( 10.988 0.000 -5.512) 12.293 4.001 ( 1.864 0.000 -0.541) 1.941 4.135 ( 4.998 0.000 0.976) 5.092 4.139 ( 3.461 0.000 -0.639) 3.520 4.226 ( -8.774 0.000 5.904) 10.576 4.266 ( 7.504 0.000 -4.894) 8.959 4.300 ( 6.930 0.000 -3.930) 7.967 4.382 ( 5.448 0.000 -4.181) 6.868 4.406 ( -2.661 0.000 -2.451) 3.618 4.473 ( 4.142 0.000 -1.740) 4.493 4.492 ( 2.023 0.000 -1.513) 2.526 4.508 ( 1.906 0.000 0.564) 1.988 4.574 ( -6.420 0.000 5.844) 8.682 4.672 ( 0.846 0.000 -0.977) 1.293 4.676 ( -0.669 0.000 2.687) 2.769 4.754 ( -3.697 0.000 -4.828) 6.081 4.771 ( -3.394 0.000 -4.069) 5.299 4.849 ( -1.184 0.000 -3.266) 3.474 4.895 ( -4.564 0.000 -5.161) 6.890 4.969 ( -1.936 0.000 -4.685) 5.070 4.970 ( -2.591 0.000 -1.656) 3.075 5.177 ( -0.737 0.000 0.746) 1.049 5.218 ( -4.432 0.000 2.427) 5.053 5.308 ( 4.680 0.000 1.467) 4.904 5.432 ( -6.411 0.000 7.281) 9.702 5.531 ( 1.355 0.000 5.181) 5.356 5.629 ( -2.087 0.000 -4.890) 5.317 5.728 ( 1.649 0.000 2.765) 3.220 5.809 ( 2.191 0.000 2.791) 3.549 5.833 ( 3.637 0.000 0.172) 3.641 5.842 ( 3.634 0.000 4.523) 5.802 5.871 ( -2.679 0.000 -2.037) 3.365 5.896 ( -0.529 0.000 3.821) 3.857 5.935 ( 1.480 0.000 5.942) 6.123 5.949 ( 1.720 0.000 1.174) 2.083 6.025 ( -0.975 0.000 -2.863) 3.024 6.027 ( 0.560 0.000 -1.764) 1.851 6.052 ( -2.689 0.000 0.800) 2.805 6.082 ( -5.738 0.000 -5.850) 8.194 6.232 ( 0.879 0.000 0.661) 1.100 6.260 ( -1.029 0.000 -1.283) 1.644 6.264 ( 0.406 0.000 -0.427) 0.589 6.284 ( -1.208 0.000 -1.503) 1.929 6.322 ( 5.472 0.000 -2.592) 6.055 6.391 ( -3.715 0.000 5.094) 6.305 6.675 ( 3.321 0.000 3.929) 5.144 6.740 ( -0.834 0.000 -1.058) 1.347 6.754 ( 3.364 0.000 2.098) 3.965 6.789 ( -0.032 0.000 1.527) 1.528 7.221 ( 0.978 0.000 0.049) 0.979 7.226 ( -0.127 0.000 1.443) 1.449 7.370 ( 1.517 0.000 2.486) 2.912 7.376 ( 1.521 0.000 0.989) 1.815 9.970 ( 2.112 0.000 -0.807) 2.261 9.971 ( 0.453 0.000 2.866) 2.901 10.060 ( 0.195 0.000 3.114) 3.120 10.070 ( 0.704 0.000 -0.084) 0.709 10.610 ( -2.668 0.000 9.063) 9.448 10.632 ( 1.778 0.000 -8.191) 8.382 10.674 ( -2.725 0.000 8.662) 9.081 10.685 ( 2.063 0.000 -7.199) 7.489 11.290 ( 0.260 0.000 5.721) 5.727 11.302 ( 1.569 0.000 5.884) 6.090 11.304 ( 2.536 0.000 -4.319) 5.008 11.352 ( 0.818 0.000 -4.365) 4.441 11.438 ( 1.626 0.000 2.283) 2.803 11.440 ( 2.799 0.000 3.408) 4.410 11.521 ( -4.164 0.000 -4.214) 5.924 11.543 ( -4.262 0.000 -4.672) 6.324 14.216 ( -0.871 0.000 3.958) 4.053 14.221 ( 1.661 0.000 -3.383) 3.769 14.228 ( 1.535 0.000 -3.288) 3.629 14.229 ( -1.298 0.000 3.832) 4.046 ======================= Grid point 92 (55/58) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( -0.990 0.443 -11.165) 11.217 2.001 ( 0.990 0.443 11.165) 11.217 2.104 ( 3.300 3.995 -3.962) 6.523 2.104 ( -3.300 3.995 3.962) 6.523 2.198 ( -1.385 -6.375 -17.424) 18.605 2.198 ( 1.385 -6.375 17.424) 18.605 2.482 ( 7.291 5.132 -14.936) 17.394 2.482 ( -7.291 5.132 14.936) 17.394 2.573 ( 7.241 -3.843 -5.810) 10.048 2.573 ( -7.241 -3.843 5.810) 10.048 2.618 ( 1.700 -0.176 -7.496) 7.689 2.618 ( -1.700 -0.176 7.496) 7.689 2.728 ( -1.392 -1.946 -0.283) 2.409 2.728 ( 1.392 -1.946 0.283) 2.409 2.802 ( 2.770 2.152 -1.813) 3.949 2.802 ( -2.770 2.152 1.813) 3.949 2.963 ( -8.227 4.561 -1.337) 9.501 2.963 ( 8.227 4.561 1.337) 9.501 3.078 ( -7.565 -4.328 -0.545) 8.732 3.078 ( 7.565 -4.328 0.545) 8.732 3.120 ( -3.481 2.342 -5.164) 6.653 3.120 ( 3.481 2.342 5.164) 6.653 3.237 ( -1.376 -5.499 -6.718) 8.790 3.237 ( 1.376 -5.499 6.718) 8.790 3.357 ( 5.738 1.788 -4.636) 7.591 3.357 ( -5.738 1.788 4.636) 7.591 3.463 ( -0.196 -0.774 -1.396) 1.608 3.463 ( 0.196 -0.774 1.396) 1.608 3.489 ( 6.954 -0.501 -4.729) 8.424 3.489 ( -6.954 -0.501 4.729) 8.424 3.527 ( -3.044 -0.449 -3.601) 4.737 3.527 ( 3.044 -0.449 3.601) 4.737 3.723 ( -0.761 7.246 -2.502) 7.704 3.723 ( 0.761 7.246 2.502) 7.704 3.779 ( -4.274 3.942 -7.455) 9.455 3.779 ( 4.274 3.942 7.455) 9.455 3.909 ( -3.013 -0.977 -8.020) 8.623 3.909 ( 3.013 -0.977 8.020) 8.623 3.994 ( -4.492 -6.071 -4.061) 8.575 3.994 ( 4.492 -6.071 4.061) 8.575 4.303 ( -1.657 0.706 -2.914) 3.426 4.303 ( 1.657 0.706 2.914) 3.426 4.389 ( -1.045 -0.626 -5.010) 5.156 4.389 ( 1.045 -0.626 5.010) 5.156 4.468 ( 2.505 -3.409 -2.784) 5.064 4.468 ( -2.505 -3.409 2.784) 5.064 4.700 ( -3.506 0.814 -2.150) 4.192 4.700 ( 3.506 0.814 2.150) 4.192 4.889 ( -1.643 -0.562 -2.012) 2.658 4.889 ( 1.643 -0.562 2.012) 2.658 5.082 ( 2.458 -0.629 -2.722) 3.721 5.082 ( -2.458 -0.629 2.722) 3.721 5.166 ( 0.381 -0.867 -3.753) 3.870 5.166 ( -0.381 -0.867 3.753) 3.870 5.211 ( -4.072 0.099 -6.429) 7.611 5.211 ( 4.072 0.099 6.429) 7.611 5.297 ( -1.935 4.300 -2.693) 5.431 5.297 ( 1.935 4.300 2.693) 5.431 5.314 ( -2.512 3.148 -1.237) 4.213 5.314 ( 2.512 3.148 1.237) 4.213 5.396 ( -0.321 -0.866 -3.030) 3.167 5.396 ( 0.321 -0.866 3.030) 3.167 5.445 ( 0.445 -0.240 -2.735) 2.781 5.445 ( -0.445 -0.240 2.735) 2.781 5.765 ( -1.065 -2.566 -0.207) 2.786 5.765 ( 1.065 -2.566 0.207) 2.786 5.809 ( -0.995 -1.187 -2.081) 2.595 5.809 ( 0.995 -1.187 2.081) 2.595 5.955 ( -0.245 3.255 -2.515) 4.120 5.955 ( 0.245 3.255 2.515) 4.120 6.021 ( -1.048 -2.257 -1.139) 2.737 6.021 ( 1.048 -2.257 1.139) 2.737 6.077 ( 1.921 -0.920 -1.636) 2.685 6.077 ( -1.921 -0.920 1.636) 2.685 6.140 ( -1.611 0.113 -0.465) 1.681 6.140 ( 1.611 0.113 0.465) 1.681 6.330 ( 0.793 1.054 -1.436) 1.950 6.330 ( -0.793 1.054 1.436) 1.950 6.369 ( -1.674 0.532 -1.672) 2.425 6.369 ( 1.674 0.532 1.672) 2.425 6.520 ( -2.546 1.736 -1.441) 3.402 6.520 ( 2.546 1.736 1.441) 3.402 6.589 ( -0.767 -2.351 -0.948) 2.648 6.589 ( 0.767 -2.351 0.948) 2.648 7.154 ( -0.330 1.360 -1.259) 1.882 7.154 ( 0.330 1.360 1.259) 1.882 7.198 ( -0.187 -1.218 -0.460) 1.315 7.198 ( 0.187 -1.218 0.460) 1.315 9.824 ( 0.231 0.491 -1.361) 1.466 9.824 ( -0.231 0.491 1.361) 1.466 9.896 ( 0.489 -0.456 -1.315) 1.475 9.896 ( -0.489 -0.456 1.315) 1.475 10.617 ( 0.589 -0.130 -1.547) 1.661 10.617 ( -0.589 -0.130 1.547) 1.661 10.626 ( 1.045 0.130 -0.854) 1.356 10.626 ( -1.045 0.130 0.854) 1.356 11.177 ( 0.152 -0.518 -0.332) 0.634 11.177 ( -0.152 -0.518 0.332) 0.634 11.210 ( 0.286 0.477 -0.669) 0.870 11.210 ( -0.286 0.477 0.669) 0.870 11.420 ( 0.146 0.055 -0.394) 0.424 11.420 ( -0.146 0.055 0.394) 0.424 11.848 ( 0.111 -0.085 -0.495) 0.514 11.848 ( -0.111 -0.085 0.495) 0.514 14.176 ( 0.786 0.029 -1.739) 1.909 14.176 ( -0.786 0.029 1.739) 1.909 14.205 ( 0.778 -0.034 -1.920) 2.072 14.205 ( -0.778 -0.034 1.920) 2.072 ======================= Grid point 94 (56/58) ======================= q-point: ( 0.14 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( 0.496 -3.168 -14.074) 14.435 1.893 ( -2.191 -5.613 -20.486) 21.353 2.061 ( -3.880 2.691 5.112) 6.959 2.104 ( -3.847 -1.102 7.996) 8.942 2.262 ( -3.516 2.203 13.808) 14.418 2.274 ( -3.291 1.490 13.909) 14.371 2.389 ( -11.026 5.702 12.815) 17.841 2.430 ( -2.645 9.627 -12.025) 15.630 2.452 ( -11.181 -0.375 -0.274) 11.190 2.536 ( -6.545 3.176 2.014) 7.548 2.599 ( -2.988 -8.516 7.381) 11.659 2.688 ( -11.510 2.402 5.387) 12.933 2.697 ( -6.017 8.141 0.632) 10.143 2.704 ( -1.908 -4.576 10.029) 11.188 2.737 ( -9.543 3.097 1.699) 10.176 2.780 ( 5.167 -6.168 -9.167) 12.198 2.866 ( -6.121 -4.883 3.249) 8.477 2.904 ( -0.602 -2.326 2.929) 3.788 2.934 ( -2.563 -5.185 -0.643) 5.820 2.982 ( 7.167 -3.444 -0.802) 7.992 3.106 ( -2.083 3.611 -2.189) 4.708 3.146 ( -7.328 -0.243 -1.944) 7.586 3.233 ( -3.819 -0.412 0.903) 3.946 3.247 ( -1.207 -0.427 0.244) 1.303 3.298 ( -4.117 6.679 -3.272) 8.501 3.423 ( 4.422 0.070 0.948) 4.523 3.457 ( -4.127 2.703 0.917) 5.018 3.467 ( 5.975 -0.482 -9.589) 11.308 3.501 ( 8.343 -0.670 -3.302) 8.997 3.535 ( 5.701 -1.376 -5.910) 8.327 3.587 ( 2.795 1.827 -9.843) 10.394 3.657 ( 10.018 -2.231 -8.632) 13.411 3.687 ( 4.682 -4.891 -5.274) 8.582 3.714 ( -0.279 -4.871 -14.053) 14.875 3.787 ( 11.044 1.792 -8.214) 13.880 3.848 ( 9.377 -2.773 -7.635) 12.406 3.945 ( -0.217 4.855 2.015) 5.261 3.994 ( 7.976 2.052 2.008) 8.477 4.002 ( 6.928 1.247 1.111) 7.126 4.053 ( -1.532 -3.372 -0.663) 3.763 4.219 ( -5.942 4.799 -3.113) 8.248 4.315 ( -1.068 -2.187 -2.309) 3.355 4.332 ( -2.715 3.074 -5.650) 6.981 4.396 ( 2.689 0.482 0.210) 2.740 4.422 ( 0.314 -0.943 -1.473) 1.777 4.489 ( 1.613 -3.321 1.140) 3.864 4.554 ( -4.744 4.484 -0.974) 6.600 4.680 ( -5.226 -7.590 -5.042) 10.504 4.840 ( -4.387 9.924 -3.829) 11.506 4.952 ( 0.138 -3.063 -1.981) 3.650 4.983 ( -6.110 1.781 -3.213) 7.129 5.040 ( -3.691 -0.970 2.106) 4.358 5.050 ( -3.530 1.095 -2.131) 4.266 5.128 ( -5.288 -4.673 -6.584) 9.652 5.178 ( -0.518 -0.837 -3.139) 3.290 5.195 ( 0.464 -1.560 -3.111) 3.511 5.245 ( -0.310 0.380 -3.755) 3.787 5.284 ( -3.484 -0.264 0.000) 3.494 5.322 ( 0.729 -0.886 -3.902) 4.067 5.363 ( -0.232 -1.572 -0.274) 1.612 5.418 ( -1.158 1.477 4.154) 4.558 5.443 ( 3.356 0.732 3.696) 5.046 5.490 ( 4.729 3.934 7.363) 9.594 5.543 ( 5.608 -1.486 5.817) 8.216 5.728 ( -1.241 3.314 3.401) 4.908 5.776 ( 0.359 -0.405 2.789) 2.841 5.839 ( -0.103 -0.575 3.621) 3.667 5.872 ( 0.398 -2.733 5.045) 5.751 5.944 ( -0.332 2.611 2.791) 3.836 5.986 ( 0.298 1.384 0.605) 1.540 6.010 ( 1.307 1.553 0.440) 2.077 6.015 ( -3.185 -1.095 4.578) 5.684 6.065 ( 1.112 -1.838 2.468) 3.271 6.096 ( 1.823 -2.964 -1.092) 3.647 6.182 ( 4.190 1.815 -2.630) 5.269 6.213 ( 3.803 -1.397 -2.293) 4.655 6.334 ( 0.111 1.191 1.832) 2.188 6.353 ( -0.395 2.825 -0.929) 3.000 6.357 ( 0.853 -0.869 3.483) 3.689 6.404 ( -0.702 -2.170 0.201) 2.290 6.486 ( -0.099 3.236 1.832) 3.720 6.557 ( -1.134 -3.569 1.308) 3.967 6.617 ( 3.935 1.046 4.127) 5.797 6.635 ( 2.992 -0.703 4.079) 5.108 7.158 ( 0.854 1.484 0.751) 1.869 7.182 ( 0.363 -0.630 2.124) 2.245 7.213 ( 1.906 0.440 2.356) 3.062 7.231 ( 2.077 -1.119 1.804) 2.970 9.848 ( 2.471 0.838 0.476) 2.652 9.857 ( 1.755 0.051 2.735) 3.250 9.935 ( 2.046 -0.342 3.815) 4.343 9.938 ( 2.257 -0.498 3.473) 4.172 10.599 ( -3.471 0.616 8.372) 9.084 10.612 ( -2.896 -0.697 8.866) 9.353 10.661 ( 4.133 0.766 -5.579) 6.985 10.677 ( 4.520 -0.731 -5.041) 6.810 11.170 ( -1.563 0.042 4.755) 5.005 11.176 ( -1.327 -0.546 4.782) 4.993 11.236 ( 3.387 0.673 -3.056) 4.612 11.244 ( 3.763 -0.149 -2.184) 4.353 11.413 ( -0.233 0.109 -0.887) 0.923 11.415 ( -0.285 -0.050 -0.272) 0.398 11.793 ( -4.030 0.102 -2.997) 5.024 11.796 ( -4.051 -0.237 -2.405) 4.718 14.182 ( -0.371 0.181 2.660) 2.691 14.185 ( 1.103 -0.140 -0.781) 1.359 14.209 ( -0.295 0.000 1.883) 1.906 14.210 ( 1.184 -0.051 -1.853) 2.200 ======================= Grid point 95 (57/58) ======================= q-point: ( 0.29 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 0.716 0.846 -15.530) 15.569 1.829 ( 1.568 -8.265 -4.310) 9.452 2.012 ( -8.611 0.171 2.660) 9.014 2.055 ( -7.171 -3.682 7.411) 10.950 2.139 ( -6.079 14.148 -9.940) 18.328 2.181 ( -9.114 5.860 4.699) 11.810 2.261 ( -7.641 -2.994 9.635) 12.657 2.291 ( -7.094 0.015 8.377) 10.977 2.322 ( -9.458 2.735 1.881) 10.023 2.372 ( -5.774 1.509 4.116) 7.249 2.459 ( -10.949 -2.593 4.064) 11.963 2.464 ( -7.390 -1.115 -0.557) 7.494 2.570 ( -5.799 -6.928 -1.147) 9.107 2.618 ( -6.327 -9.916 -10.720) 15.914 2.710 ( -2.357 6.870 -0.176) 7.265 2.776 ( -0.096 11.061 7.842) 13.559 2.831 ( -6.402 9.673 3.250) 12.046 2.905 ( -3.342 -4.796 -2.424) 6.328 2.988 ( -1.515 0.420 6.953) 7.129 3.057 ( -1.650 -4.660 -0.774) 5.003 3.073 ( 6.534 0.741 3.249) 7.335 3.112 ( -1.692 -4.489 3.253) 5.796 3.143 ( -3.777 -3.723 -0.382) 5.317 3.203 ( 4.433 -5.319 4.767) 8.407 3.290 ( 0.056 4.392 -6.056) 7.481 3.320 ( 0.566 2.586 -6.273) 6.809 3.474 ( -0.436 -5.351 -4.817) 7.213 3.485 ( 4.822 -2.716 0.073) 5.535 3.573 ( 2.974 2.224 -7.766) 8.608 3.620 ( 3.976 0.864 -4.795) 6.288 3.653 ( 6.633 1.916 -7.941) 10.523 3.681 ( 2.476 -4.306 -1.390) 5.158 3.737 ( 7.128 -1.449 -7.224) 10.252 3.771 ( 8.527 -3.943 -7.623) 12.098 3.866 ( 0.637 3.326 0.216) 3.393 3.942 ( 2.220 -4.406 -3.674) 6.151 3.977 ( 0.424 5.694 -7.115) 9.123 4.061 ( 11.148 -1.383 -6.290) 12.874 4.117 ( 4.501 4.720 -2.676) 7.050 4.146 ( 6.215 1.441 -2.963) 7.034 4.170 ( -2.793 0.286 -5.804) 6.447 4.211 ( 7.363 -1.420 -6.369) 9.838 4.357 ( 2.322 -0.014 -2.279) 3.254 4.397 ( -1.087 -0.375 -1.395) 1.808 4.448 ( 2.526 2.269 -1.631) 3.767 4.496 ( 1.417 -0.678 2.761) 3.177 4.550 ( -1.444 2.305 1.823) 3.274 4.584 ( -0.182 -3.294 0.624) 3.357 4.699 ( -1.528 7.840 -4.183) 9.016 4.828 ( -6.579 6.227 -7.986) 12.076 4.872 ( -4.561 -6.388 -6.543) 10.219 4.898 ( -6.849 -2.523 -4.790) 8.731 4.971 ( -3.707 3.283 -3.201) 5.897 4.979 ( -4.008 -1.043 -4.140) 5.856 5.058 ( -5.473 -1.545 -7.975) 9.795 5.120 ( -5.032 -4.148 -4.985) 8.208 5.202 ( -1.262 3.173 1.789) 3.855 5.244 ( -1.896 0.938 2.635) 3.379 5.323 ( -3.118 -1.779 2.624) 4.447 5.375 ( -0.222 -4.961 4.497) 6.699 5.496 ( 2.279 1.317 6.618) 7.122 5.527 ( 4.173 -2.709 5.520) 7.431 5.633 ( 3.865 0.055 6.434) 7.506 5.662 ( 1.622 -2.576 5.648) 6.416 5.788 ( 2.932 3.165 3.860) 5.789 5.821 ( -1.351 -0.428 3.266) 3.560 5.847 ( 0.490 3.329 4.949) 5.985 5.889 ( -0.751 -1.090 3.045) 3.321 5.944 ( -0.011 3.433 0.448) 3.462 5.985 ( -0.512 1.148 -0.646) 1.413 6.034 ( -0.928 1.603 0.235) 1.868 6.045 ( 0.545 -1.562 -2.778) 3.233 6.096 ( 0.956 1.066 1.193) 1.864 6.141 ( 4.612 -3.711 0.841) 5.979 6.225 ( 1.483 0.915 -0.679) 1.870 6.244 ( 1.116 -0.832 -1.053) 1.745 6.296 ( -4.450 2.440 -1.016) 5.176 6.319 ( -1.566 1.950 -1.699) 3.024 6.345 ( -3.435 -1.915 -1.274) 4.134 6.366 ( -1.917 -2.619 2.998) 4.419 6.577 ( 4.348 1.520 5.498) 7.173 6.614 ( 4.339 -2.064 4.782) 6.778 6.724 ( 2.784 0.984 3.788) 4.803 6.737 ( 3.108 -0.398 2.857) 4.240 7.188 ( 1.096 0.347 1.305) 1.739 7.201 ( 0.211 -0.821 1.740) 1.935 7.298 ( 3.328 0.609 4.063) 5.287 7.308 ( 3.262 -0.271 3.129) 4.528 9.917 ( 3.235 0.695 1.334) 3.568 9.923 ( 2.159 0.140 3.138) 3.811 10.010 ( 1.559 -0.147 4.692) 4.947 10.016 ( 2.378 -0.692 3.152) 4.009 10.606 ( -2.910 1.161 9.094) 9.618 10.632 ( -2.355 -1.323 8.134) 8.571 10.676 ( 1.703 1.054 -5.157) 5.533 10.696 ( 1.814 -0.945 -6.065) 6.401 11.212 ( 1.445 0.230 6.259) 6.428 11.219 ( 1.169 -0.480 6.315) 6.441 11.286 ( 3.746 1.351 -2.948) 4.955 11.310 ( 4.138 -1.000 -2.148) 4.768 11.404 ( 0.014 0.335 0.124) 0.358 11.411 ( 0.147 -0.274 0.251) 0.399 11.662 ( -5.589 0.363 -4.497) 7.182 11.671 ( -5.301 -0.466 -4.527) 6.987 14.200 ( -0.178 0.213 3.074) 3.087 14.204 ( 1.147 -0.187 -0.359) 1.217 14.220 ( 0.278 -0.005 0.689) 0.743 14.220 ( 0.927 -0.028 -0.954) 1.330 ======================= Grid point 96 (58/58) ======================= q-point: ( 0.43 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 3.452 7.421 -7.000) 10.770 1.777 ( -9.597 5.763 2.782) 11.536 1.871 ( 1.239 -4.656 -1.179) 4.960 1.933 ( -3.417 -0.853 -3.670) 5.086 2.017 ( -1.118 4.115 -3.970) 5.826 2.072 ( -7.074 7.725 0.808) 10.506 2.185 ( -4.160 -0.331 6.032) 7.335 2.204 ( -4.040 -0.947 5.671) 7.027 2.261 ( 0.691 2.601 5.856) 6.445 2.330 ( -1.755 -1.574 -0.311) 2.378 2.403 ( 1.198 -12.292 -6.326) 13.876 2.421 ( -2.540 -0.767 0.434) 2.689 2.471 ( 0.034 -6.928 0.126) 6.929 2.497 ( -6.549 -1.344 -0.982) 6.757 2.566 ( 0.433 -4.409 4.041) 5.997 2.688 ( 0.054 5.183 1.985) 5.550 2.738 ( -7.295 -5.405 -1.314) 9.173 2.842 ( -9.342 -9.940 -6.420) 15.076 2.935 ( -2.258 0.442 0.202) 2.310 2.961 ( -4.550 -2.349 -0.769) 5.178 3.127 ( 6.400 9.569 7.439) 13.707 3.195 ( 1.548 4.143 -4.417) 6.250 3.229 ( 2.297 8.975 -7.986) 12.231 3.270 ( 3.714 9.254 8.453) 13.072 3.302 ( 1.938 5.595 3.516) 6.886 3.416 ( 4.910 -10.294 5.400) 12.619 3.461 ( -0.926 0.379 -2.900) 3.067 3.540 ( 4.318 -3.364 -3.835) 6.684 3.583 ( -0.341 -0.346 -0.287) 0.564 3.623 ( 1.022 1.328 -0.367) 1.716 3.650 ( -0.808 3.718 -5.581) 6.754 3.715 ( 1.610 -3.766 5.254) 6.662 3.743 ( -2.799 5.358 -4.438) 7.499 3.850 ( 3.198 -7.169 1.168) 7.936 3.880 ( -6.806 -5.376 -7.621) 11.546 3.928 ( -0.273 -1.319 2.003) 2.413 4.026 ( 10.880 1.394 -6.695) 12.850 4.121 ( 7.500 -5.196 -1.999) 9.341 4.161 ( 4.748 6.535 -2.373) 8.419 4.196 ( 4.230 3.437 -4.950) 7.363 4.261 ( 0.136 0.014 0.587) 0.603 4.304 ( 2.732 -3.910 -2.600) 5.432 4.321 ( -0.832 -3.072 -0.104) 3.184 4.342 ( -3.952 -4.480 -1.527) 6.166 4.527 ( -0.064 4.143 3.518) 5.436 4.539 ( 2.900 2.600 -3.031) 4.935 4.562 ( 1.375 1.569 2.604) 3.337 4.603 ( -3.077 -0.301 2.406) 3.918 4.659 ( 1.111 2.728 -3.358) 4.467 4.716 ( 1.738 2.484 -3.136) 4.362 4.759 ( -0.458 1.911 -0.077) 1.966 4.783 ( -1.670 -6.044 -4.364) 7.640 4.838 ( -5.770 2.604 -3.551) 7.258 4.860 ( -3.224 0.752 -5.940) 6.800 4.936 ( -0.690 -1.946 -3.638) 4.183 4.980 ( -4.551 -2.465 -2.990) 5.977 5.201 ( -0.910 2.558 1.891) 3.308 5.242 ( -5.579 0.835 3.216) 6.493 5.286 ( 3.922 0.345 2.288) 4.553 5.372 ( -4.586 -5.420 5.059) 8.718 5.580 ( 2.675 4.716 5.793) 7.934 5.659 ( 1.804 -0.193 1.431) 2.311 5.735 ( 3.576 0.062 4.941) 6.100 5.765 ( 0.301 -0.955 1.043) 1.446 5.781 ( 2.998 -1.659 2.292) 4.122 5.835 ( -1.727 -3.603 -1.087) 4.141 5.895 ( 1.556 1.783 1.433) 2.766 5.904 ( 0.025 1.041 0.345) 1.097 5.924 ( -2.869 1.137 -0.995) 3.242 5.953 ( -2.449 -0.252 -1.808) 3.055 5.987 ( -0.790 -2.232 -1.176) 2.643 5.994 ( -0.991 -2.016 -1.749) 2.847 6.142 ( 2.181 6.319 -0.114) 6.686 6.187 ( -3.027 7.055 1.204) 7.771 6.228 ( 0.921 -0.816 0.737) 1.435 6.250 ( 0.720 -0.238 -1.332) 1.533 6.268 ( 0.390 -1.145 -0.401) 1.274 6.279 ( -1.063 -1.758 -1.273) 2.417 6.290 ( 1.999 -0.357 -1.379) 2.454 6.345 ( -3.423 -4.325 3.748) 6.669 6.694 ( 3.357 1.679 3.427) 5.082 6.726 ( 2.575 -1.413 1.927) 3.512 6.765 ( 0.297 0.959 0.206) 1.025 6.783 ( -0.102 -0.698 0.866) 1.117 7.213 ( 0.578 -0.430 0.460) 0.854 7.216 ( 0.078 -0.658 0.914) 1.129 7.378 ( 1.590 0.511 2.125) 2.703 7.381 ( 1.582 0.220 1.404) 2.127 9.975 ( 1.305 0.375 0.984) 1.676 9.976 ( 1.154 0.327 1.123) 1.643 10.057 ( 0.352 -0.127 2.396) 2.425 10.062 ( 0.680 -0.580 0.577) 1.064 10.617 ( -2.207 0.639 6.488) 6.883 10.628 ( -0.073 -0.433 -1.960) 2.009 10.675 ( -0.728 0.184 2.686) 2.789 10.681 ( 1.497 -0.337 -4.868) 5.104 11.291 ( 0.855 0.137 5.016) 5.090 11.295 ( 1.601 -0.266 4.154) 4.460 11.322 ( 1.743 1.236 -2.315) 3.151 11.344 ( 1.165 -0.865 -3.817) 4.083 11.437 ( 1.979 0.036 2.757) 3.394 11.439 ( 2.250 -0.135 2.858) 3.640 11.525 ( -4.209 0.454 -4.346) 6.067 11.537 ( -4.255 -0.596 -4.574) 6.275 14.218 ( -0.457 0.147 2.783) 2.824 14.220 ( 0.903 -0.068 -1.105) 1.429 14.227 ( 0.655 -0.014 -1.183) 1.352 14.228 ( -0.072 -0.069 0.625) 0.633 =================== 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 3/18144 10.0 1935.340 1962.520 1658.336 0.000 -312.511 0.000 3/18144 20.0 359.263 344.393 412.363 0.000 -14.513 0.000 3/18144 30.0 121.261 106.663 138.813 0.000 -4.348 0.000 3/18144 40.0 60.391 49.659 67.536 0.000 -2.562 0.000 3/18144 50.0 37.529 29.325 41.092 0.000 -1.830 0.000 3/18144 60.0 26.617 20.028 28.695 0.000 -1.406 0.000 3/18144 70.0 20.495 15.000 21.864 0.000 -1.125 0.000 3/18144 80.0 16.652 11.940 17.640 0.000 -0.926 0.000 3/18144 90.0 14.035 9.910 14.801 0.000 -0.780 0.000 3/18144 100.0 12.145 8.476 12.772 0.000 -0.670 0.000 3/18144 110.0 10.718 7.411 11.251 0.000 -0.585 0.000 3/18144 120.0 9.601 6.591 10.068 0.000 -0.518 0.000 3/18144 130.0 8.702 5.940 9.121 0.000 -0.464 0.000 3/18144 140.0 7.964 5.410 8.346 0.000 -0.420 0.000 3/18144 150.0 7.345 4.970 7.698 0.000 -0.384 0.000 3/18144 160.0 6.819 4.599 7.148 0.000 -0.353 0.000 3/18144 170.0 6.366 4.282 6.675 0.000 -0.326 0.000 3/18144 180.0 5.972 4.007 6.264 0.000 -0.304 0.000 3/18144 190.0 5.625 3.767 5.902 0.000 -0.284 0.000 3/18144 200.0 5.318 3.554 5.582 0.000 -0.267 0.000 3/18144 210.0 5.043 3.366 5.295 0.000 -0.252 0.000 3/18144 220.0 4.796 3.197 5.038 0.000 -0.238 0.000 3/18144 230.0 4.573 3.044 4.806 0.000 -0.226 0.000 3/18144 240.0 4.371 2.906 4.595 0.000 -0.215 0.000 3/18144 250.0 4.186 2.781 4.402 0.000 -0.205 0.000 3/18144 260.0 4.016 2.666 4.225 0.000 -0.196 0.000 3/18144 270.0 3.860 2.560 4.062 0.000 -0.188 0.000 3/18144 280.0 3.716 2.463 3.911 0.000 -0.180 0.000 3/18144 290.0 3.582 2.373 3.772 0.000 -0.173 0.000 3/18144 300.0 3.458 2.289 3.642 0.000 -0.167 0.000 3/18144 310.0 3.343 2.212 3.522 0.000 -0.161 0.000 3/18144 320.0 3.235 2.139 3.409 0.000 -0.155 0.000 3/18144 330.0 3.134 2.071 3.303 0.000 -0.150 0.000 3/18144 340.0 3.039 2.008 3.204 0.000 -0.145 0.000 3/18144 350.0 2.950 1.948 3.110 0.000 -0.140 0.000 3/18144 360.0 2.866 1.892 3.022 0.000 -0.136 0.000 3/18144 370.0 2.786 1.839 2.939 0.000 -0.132 0.000 3/18144 380.0 2.711 1.789 2.861 0.000 -0.128 0.000 3/18144 390.0 2.641 1.741 2.786 0.000 -0.125 0.000 3/18144 400.0 2.573 1.697 2.716 0.000 -0.122 0.000 3/18144 410.0 2.509 1.654 2.649 0.000 -0.118 0.000 3/18144 420.0 2.449 1.614 2.585 0.000 -0.115 0.000 3/18144 430.0 2.391 1.575 2.524 0.000 -0.112 0.000 3/18144 440.0 2.335 1.538 2.466 0.000 -0.110 0.000 3/18144 450.0 2.283 1.503 2.411 0.000 -0.107 0.000 3/18144 460.0 2.233 1.470 2.358 0.000 -0.105 0.000 3/18144 470.0 2.184 1.438 2.308 0.000 -0.102 0.000 3/18144 480.0 2.138 1.407 2.259 0.000 -0.100 0.000 3/18144 490.0 2.094 1.378 2.213 0.000 -0.098 0.000 3/18144 500.0 2.052 1.350 2.168 0.000 -0.096 0.000 3/18144 510.0 2.011 1.323 2.126 0.000 -0.094 0.000 3/18144 520.0 1.972 1.297 2.085 0.000 -0.092 0.000 3/18144 530.0 1.935 1.272 2.045 0.000 -0.090 0.000 3/18144 540.0 1.898 1.248 2.007 0.000 -0.088 0.000 3/18144 550.0 1.864 1.225 1.970 0.000 -0.087 0.000 3/18144 560.0 1.830 1.203 1.935 0.000 -0.085 0.000 3/18144 570.0 1.798 1.182 1.901 0.000 -0.084 0.000 3/18144 580.0 1.767 1.161 1.868 0.000 -0.082 0.000 3/18144 590.0 1.736 1.141 1.836 0.000 -0.081 0.000 3/18144 600.0 1.707 1.122 1.806 0.000 -0.079 0.000 3/18144 610.0 1.679 1.103 1.776 0.000 -0.078 0.000 3/18144 620.0 1.652 1.085 1.747 0.000 -0.076 0.000 3/18144 630.0 1.625 1.068 1.720 0.000 -0.075 0.000 3/18144 640.0 1.600 1.051 1.693 0.000 -0.074 0.000 3/18144 650.0 1.575 1.035 1.667 0.000 -0.073 0.000 3/18144 660.0 1.551 1.019 1.641 0.000 -0.072 0.000 3/18144 670.0 1.528 1.004 1.617 0.000 -0.071 0.000 3/18144 680.0 1.505 0.989 1.593 0.000 -0.069 0.000 3/18144 690.0 1.483 0.974 1.570 0.000 -0.068 0.000 3/18144 700.0 1.462 0.960 1.548 0.000 -0.067 0.000 3/18144 710.0 1.442 0.947 1.526 0.000 -0.066 0.000 3/18144 720.0 1.421 0.933 1.505 0.000 -0.066 0.000 3/18144 730.0 1.402 0.920 1.484 0.000 -0.065 0.000 3/18144 740.0 1.383 0.908 1.464 0.000 -0.064 0.000 3/18144 750.0 1.364 0.896 1.444 0.000 -0.063 0.000 3/18144 760.0 1.346 0.884 1.425 0.000 -0.062 0.000 3/18144 770.0 1.329 0.872 1.407 0.000 -0.061 0.000 3/18144 780.0 1.312 0.861 1.389 0.000 -0.060 0.000 3/18144 790.0 1.295 0.850 1.371 0.000 -0.060 0.000 3/18144 800.0 1.279 0.839 1.354 0.000 -0.059 0.000 3/18144 810.0 1.263 0.829 1.337 0.000 -0.058 0.000 3/18144 820.0 1.248 0.819 1.321 0.000 -0.057 0.000 3/18144 830.0 1.233 0.809 1.305 0.000 -0.057 0.000 3/18144 840.0 1.218 0.799 1.290 0.000 -0.056 0.000 3/18144 850.0 1.204 0.790 1.275 0.000 -0.055 0.000 3/18144 860.0 1.190 0.780 1.260 0.000 -0.055 0.000 3/18144 870.0 1.176 0.771 1.245 0.000 -0.054 0.000 3/18144 880.0 1.162 0.763 1.231 0.000 -0.053 0.000 3/18144 890.0 1.149 0.754 1.217 0.000 -0.053 0.000 3/18144 900.0 1.137 0.746 1.204 0.000 -0.052 0.000 3/18144 910.0 1.124 0.737 1.191 0.000 -0.051 0.000 3/18144 920.0 1.112 0.729 1.178 0.000 -0.051 0.000 3/18144 930.0 1.100 0.721 1.165 0.000 -0.050 0.000 3/18144 940.0 1.088 0.714 1.153 0.000 -0.050 0.000 3/18144 950.0 1.077 0.706 1.141 0.000 -0.049 0.000 3/18144 960.0 1.065 0.699 1.129 0.000 -0.049 0.000 3/18144 970.0 1.054 0.692 1.117 0.000 -0.048 0.000 3/18144 980.0 1.044 0.685 1.106 0.000 -0.048 0.000 3/18144 990.0 1.033 0.678 1.095 0.000 -0.047 0.000 3/18144 1000.0 1.023 0.671 1.084 0.000 -0.047 0.000 3/18144 Thermal conductivity related properties were written into "kappa-m738.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:12:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|