----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:57:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 19.203582440000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.990388789999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.743380250000000 Atomic positions (fractional): *1 Rb 0.47952612254805 0.25000000000000 0.89064765807854 85.468 *2 Rb 0.57748210524403 0.52862813399347 0.69170176446162 85.468 *3 Rb 0.74817544258484 0.44735324983408 0.47132324363129 85.468 4 Rb 0.75182455741516 0.55264675016592 0.97132324363129 85.468 5 Rb 0.24817544258484 0.44735324983408 0.02867675636871 85.468 6 Rb 0.75182455741516 0.94735324983408 0.97132324363129 85.468 7 Rb 0.52047387745195 0.75000000000000 0.10935234192146 85.468 8 Rb 0.07748210524403 0.97137186600653 0.80829823553838 85.468 9 Rb 0.25182455741516 0.55264675016592 0.52867675636871 85.468 10 Rb 0.57748210524403 0.97137186600653 0.69170176446162 85.468 11 Rb 0.42251789475597 0.02862813399347 0.30829823553838 85.468 12 Rb 0.02047387745195 0.75000000000000 0.39064765807855 85.468 13 Rb 0.42251789475597 0.47137186600653 0.30829823553838 85.468 14 Rb 0.25182455741516 0.94735324983408 0.52867675636871 85.468 15 Rb 0.97952612254805 0.25000000000000 0.60935234192146 85.468 16 Rb 0.92251789475597 0.02862813399347 0.19170176446162 85.468 17 Rb 0.07748210524403 0.52862813399347 0.80829823553838 85.468 18 Rb 0.74817544258484 0.05264675016592 0.47132324363129 85.468 19 Rb 0.92251789475597 0.47137186600653 0.19170176446162 85.468 20 Rb 0.24817544258484 0.05264675016592 0.02867675636871 85.468 *21 Ta 0.16294382760560 0.25000000000000 0.42567563726427 180.948 22 Ta 0.83705617239440 0.75000000000000 0.57432436273573 180.948 23 Ta 0.33705617239440 0.75000000000000 0.92567563726427 180.948 24 Ta 0.66294382760560 0.25000000000000 0.07432436273573 180.948 *25 Tl 0.31272151055429 0.25000000000000 0.68951191774906 204.383 *26 Tl 0.55770586783128 0.25000000000000 0.42256356861083 204.383 27 Tl 0.94229413216872 0.75000000000000 0.92256356861083 204.383 28 Tl 0.44229413216872 0.75000000000000 0.57743643138917 204.383 29 Tl 0.68727848944571 0.75000000000000 0.31048808225094 204.383 30 Tl 0.81272151055429 0.25000000000000 0.81048808225094 204.383 31 Tl 0.05770586783128 0.25000000000000 0.07743643138917 204.383 32 Tl 0.18727848944570 0.75000000000000 0.18951191774906 204.383 *33 As 0.60275514968639 0.43261471600008 0.19178140780754 74.922 *34 As 0.78911820887793 0.25000000000000 0.15779342029851 74.922 35 As 0.28911820887793 0.25000000000000 0.34220657970149 74.922 36 As 0.10275514968639 0.43261471600008 0.30821859219246 74.922 *37 As 0.66361454688805 0.25000000000000 0.75548978843258 74.922 38 As 0.10275514968639 0.06738528399992 0.30821859219246 74.922 39 As 0.39724485031361 0.56738528399991 0.80821859219246 74.922 40 As 0.33638545311195 0.75000000000000 0.24451021156742 74.922 41 As 0.39724485031361 0.93261471600009 0.80821859219246 74.922 42 As 0.21088179112207 0.75000000000000 0.84220657970149 74.922 43 As 0.89724485031361 0.56738528399991 0.69178140780754 74.922 44 As 0.16361454688805 0.25000000000000 0.74451021156742 74.922 45 As 0.71088179112207 0.75000000000000 0.65779342029851 74.922 46 As 0.83638545311195 0.75000000000000 0.25548978843258 74.922 47 As 0.60275514968639 0.06738528399992 0.19178140780754 74.922 48 As 0.89724485031361 0.93261471600009 0.69178140780754 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 19.203582440000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.990388789999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.743380250000000 Atomic positions (fractional): *1 Rb 0.47952612254805 0.25000000000000 0.89064765807854 85.468 > 1 *2 Rb 0.57748210524403 0.52862813399347 0.69170176446162 85.468 > 2 *3 Rb 0.74817544258484 0.44735324983408 0.47132324363129 85.468 > 3 4 Rb 0.75182455741516 0.55264675016592 0.97132324363129 85.468 > 4 5 Rb 0.24817544258484 0.44735324983408 0.02867675636871 85.468 > 5 6 Rb 0.75182455741516 0.94735324983408 0.97132324363129 85.468 > 6 7 Rb 0.52047387745195 0.75000000000000 0.10935234192146 85.468 > 7 8 Rb 0.07748210524403 0.97137186600653 0.80829823553838 85.468 > 8 9 Rb 0.25182455741516 0.55264675016592 0.52867675636871 85.468 > 9 10 Rb 0.57748210524403 0.97137186600653 0.69170176446162 85.468 > 10 11 Rb 0.42251789475597 0.02862813399347 0.30829823553838 85.468 > 11 12 Rb 0.02047387745195 0.75000000000000 0.39064765807855 85.468 > 12 13 Rb 0.42251789475597 0.47137186600653 0.30829823553838 85.468 > 13 14 Rb 0.25182455741516 0.94735324983408 0.52867675636871 85.468 > 14 15 Rb 0.97952612254805 0.25000000000000 0.60935234192146 85.468 > 15 16 Rb 0.92251789475597 0.02862813399347 0.19170176446162 85.468 > 16 17 Rb 0.07748210524403 0.52862813399347 0.80829823553838 85.468 > 17 18 Rb 0.74817544258484 0.05264675016592 0.47132324363129 85.468 > 18 19 Rb 0.92251789475597 0.47137186600653 0.19170176446162 85.468 > 19 20 Rb 0.24817544258484 0.05264675016592 0.02867675636871 85.468 > 20 *21 Ta 0.16294382760560 0.25000000000000 0.42567563726427 180.948 > 21 22 Ta 0.83705617239440 0.75000000000000 0.57432436273573 180.948 > 22 23 Ta 0.33705617239440 0.75000000000000 0.92567563726427 180.948 > 23 24 Ta 0.66294382760560 0.25000000000000 0.07432436273573 180.948 > 24 *25 Tl 0.31272151055429 0.25000000000000 0.68951191774906 204.383 > 25 *26 Tl 0.55770586783128 0.25000000000000 0.42256356861083 204.383 > 26 27 Tl 0.94229413216872 0.75000000000000 0.92256356861083 204.383 > 27 28 Tl 0.44229413216872 0.75000000000000 0.57743643138917 204.383 > 28 29 Tl 0.68727848944571 0.75000000000000 0.31048808225094 204.383 > 29 30 Tl 0.81272151055429 0.25000000000000 0.81048808225094 204.383 > 30 31 Tl 0.05770586783128 0.25000000000000 0.07743643138917 204.383 > 31 32 Tl 0.18727848944570 0.75000000000000 0.18951191774906 204.383 > 32 *33 As 0.60275514968639 0.43261471600008 0.19178140780754 74.922 > 33 *34 As 0.78911820887793 0.25000000000000 0.15779342029851 74.922 > 34 35 As 0.28911820887793 0.25000000000000 0.34220657970149 74.922 > 35 36 As 0.10275514968639 0.43261471600008 0.30821859219246 74.922 > 36 *37 As 0.66361454688805 0.25000000000000 0.75548978843258 74.922 > 37 38 As 0.10275514968639 0.06738528399992 0.30821859219246 74.922 > 38 39 As 0.39724485031361 0.56738528399991 0.80821859219246 74.922 > 39 40 As 0.33638545311195 0.75000000000000 0.24451021156742 74.922 > 40 41 As 0.39724485031361 0.93261471600009 0.80821859219246 74.922 > 41 42 As 0.21088179112207 0.75000000000000 0.84220657970149 74.922 > 42 43 As 0.89724485031361 0.56738528399991 0.69178140780754 74.922 > 43 44 As 0.16361454688805 0.25000000000000 0.74451021156742 74.922 > 44 45 As 0.71088179112207 0.75000000000000 0.65779342029851 74.922 > 45 46 As 0.83638545311195 0.75000000000000 0.25548978843258 74.922 > 46 47 As 0.60275514968639 0.06738528399992 0.19178140780754 74.922 > 47 48 As 0.89724485031361 0.93261471600009 0.69178140780754 74.922 > 48 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.203582440000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.990388789999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.486760500000001 Atomic positions (fractional): *1 Rb 0.47952612254805 0.25000000000000 0.44532382903927 85.468 > 1 2 Rb 0.47952612254805 0.25000000000000 0.94532382903927 85.468 > 1 *3 Rb 0.57748210524403 0.52862813399347 0.34585088223081 85.468 > 2 4 Rb 0.57748210524403 0.52862813399347 0.84585088223081 85.468 > 2 *5 Rb 0.74817544258484 0.44735324983408 0.23566162181565 85.468 > 3 6 Rb 0.74817544258484 0.44735324983408 0.73566162181565 85.468 > 3 7 Rb 0.75182455741516 0.55264675016592 0.48566162181565 85.468 > 4 8 Rb 0.75182455741516 0.55264675016592 0.98566162181565 85.468 > 4 9 Rb 0.24817544258484 0.44735324983408 0.01433837818435 85.468 > 5 10 Rb 0.24817544258484 0.44735324983408 0.51433837818435 85.468 > 5 11 Rb 0.75182455741516 0.94735324983408 0.48566162181565 85.468 > 6 12 Rb 0.75182455741516 0.94735324983408 0.98566162181565 85.468 > 6 13 Rb 0.52047387745195 0.75000000000000 0.05467617096073 85.468 > 7 14 Rb 0.52047387745195 0.75000000000000 0.55467617096073 85.468 > 7 15 Rb 0.07748210524403 0.97137186600653 0.40414911776919 85.468 > 8 16 Rb 0.07748210524403 0.97137186600653 0.90414911776919 85.468 > 8 17 Rb 0.25182455741516 0.55264675016592 0.26433837818435 85.468 > 9 18 Rb 0.25182455741516 0.55264675016592 0.76433837818435 85.468 > 9 19 Rb 0.57748210524403 0.97137186600653 0.34585088223081 85.468 > 10 20 Rb 0.57748210524403 0.97137186600653 0.84585088223081 85.468 > 10 21 Rb 0.42251789475597 0.02862813399347 0.15414911776919 85.468 > 11 22 Rb 0.42251789475597 0.02862813399347 0.65414911776919 85.468 > 11 23 Rb 0.02047387745195 0.75000000000000 0.19532382903927 85.468 > 12 24 Rb 0.02047387745195 0.75000000000000 0.69532382903927 85.468 > 12 25 Rb 0.42251789475597 0.47137186600653 0.15414911776919 85.468 > 13 26 Rb 0.42251789475597 0.47137186600653 0.65414911776919 85.468 > 13 27 Rb 0.25182455741516 0.94735324983408 0.26433837818435 85.468 > 14 28 Rb 0.25182455741516 0.94735324983408 0.76433837818435 85.468 > 14 29 Rb 0.97952612254805 0.25000000000000 0.30467617096073 85.468 > 15 30 Rb 0.97952612254805 0.25000000000000 0.80467617096073 85.468 > 15 31 Rb 0.92251789475597 0.02862813399347 0.09585088223081 85.468 > 16 32 Rb 0.92251789475597 0.02862813399347 0.59585088223081 85.468 > 16 33 Rb 0.07748210524403 0.52862813399347 0.40414911776919 85.468 > 17 34 Rb 0.07748210524403 0.52862813399347 0.90414911776919 85.468 > 17 35 Rb 0.74817544258484 0.05264675016592 0.23566162181565 85.468 > 18 36 Rb 0.74817544258484 0.05264675016592 0.73566162181565 85.468 > 18 37 Rb 0.92251789475597 0.47137186600653 0.09585088223081 85.468 > 19 38 Rb 0.92251789475597 0.47137186600653 0.59585088223081 85.468 > 19 39 Rb 0.24817544258484 0.05264675016592 0.01433837818435 85.468 > 20 40 Rb 0.24817544258484 0.05264675016592 0.51433837818435 85.468 > 20 *41 Ta 0.16294382760560 0.25000000000000 0.21283781863214 180.948 > 21 42 Ta 0.16294382760560 0.25000000000000 0.71283781863214 180.948 > 21 43 Ta 0.83705617239440 0.75000000000000 0.28716218136786 180.948 > 22 44 Ta 0.83705617239440 0.75000000000000 0.78716218136786 180.948 > 22 45 Ta 0.33705617239440 0.75000000000000 0.46283781863214 180.948 > 23 46 Ta 0.33705617239440 0.75000000000000 0.96283781863214 180.948 > 23 47 Ta 0.66294382760560 0.25000000000000 0.03716218136786 180.948 > 24 48 Ta 0.66294382760560 0.25000000000000 0.53716218136786 180.948 > 24 *49 Tl 0.31272151055429 0.25000000000000 0.34475595887453 204.383 > 25 50 Tl 0.31272151055429 0.25000000000000 0.84475595887453 204.383 > 25 *51 Tl 0.55770586783128 0.25000000000000 0.21128178430542 204.383 > 26 52 Tl 0.55770586783128 0.25000000000000 0.71128178430542 204.383 > 26 53 Tl 0.94229413216872 0.75000000000000 0.46128178430542 204.383 > 27 54 Tl 0.94229413216872 0.75000000000000 0.96128178430542 204.383 > 27 55 Tl 0.44229413216872 0.75000000000000 0.28871821569458 204.383 > 28 56 Tl 0.44229413216872 0.75000000000000 0.78871821569458 204.383 > 28 57 Tl 0.68727848944571 0.75000000000000 0.15524404112547 204.383 > 29 58 Tl 0.68727848944571 0.75000000000000 0.65524404112547 204.383 > 29 59 Tl 0.81272151055429 0.25000000000000 0.40524404112547 204.383 > 30 60 Tl 0.81272151055429 0.25000000000000 0.90524404112547 204.383 > 30 61 Tl 0.05770586783128 0.25000000000000 0.03871821569458 204.383 > 31 62 Tl 0.05770586783128 0.25000000000000 0.53871821569458 204.383 > 31 63 Tl 0.18727848944570 0.75000000000000 0.09475595887453 204.383 > 32 64 Tl 0.18727848944570 0.75000000000000 0.59475595887453 204.383 > 32 *65 As 0.60275514968639 0.43261471600008 0.09589070390377 74.922 > 33 66 As 0.60275514968639 0.43261471600008 0.59589070390377 74.922 > 33 *67 As 0.78911820887793 0.25000000000000 0.07889671014925 74.922 > 34 68 As 0.78911820887793 0.25000000000000 0.57889671014925 74.922 > 34 69 As 0.28911820887793 0.25000000000000 0.17110328985075 74.922 > 35 70 As 0.28911820887793 0.25000000000000 0.67110328985075 74.922 > 35 71 As 0.10275514968639 0.43261471600008 0.15410929609623 74.922 > 36 72 As 0.10275514968639 0.43261471600008 0.65410929609623 74.922 > 36 *73 As 0.66361454688805 0.25000000000000 0.37774489421629 74.922 > 37 74 As 0.66361454688805 0.25000000000000 0.87774489421629 74.922 > 37 75 As 0.10275514968639 0.06738528399992 0.15410929609623 74.922 > 38 76 As 0.10275514968639 0.06738528399992 0.65410929609623 74.922 > 38 77 As 0.39724485031361 0.56738528399991 0.40410929609623 74.922 > 39 78 As 0.39724485031361 0.56738528399991 0.90410929609623 74.922 > 39 79 As 0.33638545311195 0.75000000000000 0.12225510578371 74.922 > 40 80 As 0.33638545311195 0.75000000000000 0.62225510578371 74.922 > 40 81 As 0.39724485031361 0.93261471600009 0.40410929609623 74.922 > 41 82 As 0.39724485031361 0.93261471600009 0.90410929609623 74.922 > 41 83 As 0.21088179112207 0.75000000000000 0.42110328985075 74.922 > 42 84 As 0.21088179112207 0.75000000000000 0.92110328985075 74.922 > 42 85 As 0.89724485031361 0.56738528399991 0.34589070390377 74.922 > 43 86 As 0.89724485031361 0.56738528399991 0.84589070390377 74.922 > 43 87 As 0.16361454688805 0.25000000000000 0.37225510578371 74.922 > 44 88 As 0.16361454688805 0.25000000000000 0.87225510578371 74.922 > 44 89 As 0.71088179112207 0.75000000000000 0.32889671014925 74.922 > 45 90 As 0.71088179112207 0.75000000000000 0.82889671014925 74.922 > 45 91 As 0.83638545311195 0.75000000000000 0.12774489421629 74.922 > 46 92 As 0.83638545311195 0.75000000000000 0.62774489421629 74.922 > 46 93 As 0.60275514968639 0.06738528399992 0.09589070390377 74.922 > 47 94 As 0.60275514968639 0.06738528399992 0.59589070390377 74.922 > 47 95 As 0.89724485031361 0.93261471600009 0.34589070390377 74.922 > 48 96 As 0.89724485031361 0.93261471600009 0.84589070390377 74.922 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5306958 0.0000000 0.0000000 0.0000000 7.0934194 0.0000000 0.0000000 0.0000000 7.9559785 -------------------------- Born effective charges -------------------------- 1 Rb 1.7904277 -0.0000000 0.2009682 0.0000000 1.2660984 0.0000000 0.3595277 0.0000000 1.1853419 2 Rb 1.4084524 -0.2246133 -0.0823416 -0.1935616 1.2069145 -0.0744209 0.0387415 -0.1349509 1.1287614 3 Rb 0.6557832 0.3545776 0.0489033 0.2794839 1.3316857 0.0466245 0.1350420 -0.0098417 1.0657552 4 Rb 0.6557832 0.3545776 -0.0489033 0.2794839 1.3316857 -0.0466245 -0.1350420 0.0098417 1.0657552 5 Rb 0.6557832 0.3545776 -0.0489033 0.2794839 1.3316857 -0.0466245 -0.1350420 0.0098417 1.0657552 6 Rb 0.6557832 -0.3545776 -0.0489033 -0.2794839 1.3316857 0.0466245 -0.1350420 -0.0098417 1.0657552 7 Rb 1.7904277 -0.0000000 0.2009682 0.0000000 1.2660984 0.0000000 0.3595277 0.0000000 1.1853419 8 Rb 1.4084524 0.2246133 0.0823416 0.1935616 1.2069145 -0.0744209 -0.0387415 -0.1349509 1.1287614 9 Rb 0.6557832 0.3545776 0.0489033 0.2794839 1.3316857 0.0466245 0.1350420 -0.0098417 1.0657552 10 Rb 1.4084524 0.2246133 -0.0823416 0.1935616 1.2069145 0.0744209 0.0387415 0.1349509 1.1287614 11 Rb 1.4084524 0.2246133 -0.0823416 0.1935616 1.2069145 0.0744209 0.0387415 0.1349509 1.1287614 12 Rb 1.7904277 -0.0000000 -0.2009682 0.0000000 1.2660984 0.0000000 -0.3595277 0.0000000 1.1853419 13 Rb 1.4084524 -0.2246133 -0.0823416 -0.1935616 1.2069145 -0.0744209 0.0387415 -0.1349509 1.1287614 14 Rb 0.6557832 -0.3545776 0.0489033 -0.2794839 1.3316857 -0.0466245 0.1350420 0.0098417 1.0657552 15 Rb 1.7904277 -0.0000000 -0.2009682 0.0000000 1.2660984 0.0000000 -0.3595277 0.0000000 1.1853419 16 Rb 1.4084524 0.2246133 0.0823416 0.1935616 1.2069145 -0.0744209 -0.0387415 -0.1349509 1.1287614 17 Rb 1.4084524 -0.2246133 0.0823416 -0.1935616 1.2069145 0.0744209 -0.0387415 0.1349509 1.1287614 18 Rb 0.6557832 -0.3545776 0.0489033 -0.2794839 1.3316857 -0.0466245 0.1350420 0.0098417 1.0657552 19 Rb 1.4084524 -0.2246133 0.0823416 -0.1935616 1.2069145 0.0744209 -0.0387415 0.1349509 1.1287614 20 Rb 0.6557832 -0.3545776 -0.0489033 -0.2794839 1.3316857 0.0466245 -0.1350420 -0.0098417 1.0657552 21 Ta 0.6025308 -0.0000000 0.4304331 0.0000000 0.6433273 0.0000000 1.7347132 0.0000000 0.8241783 22 Ta 0.6025308 -0.0000000 0.4304331 0.0000000 0.6433273 0.0000000 1.7347132 0.0000000 0.8241783 23 Ta 0.6025308 -0.0000000 -0.4304331 0.0000000 0.6433273 0.0000000 -1.7347132 0.0000000 0.8241783 24 Ta 0.6025308 -0.0000000 -0.4304331 0.0000000 0.6433273 0.0000000 -1.7347132 0.0000000 0.8241783 25 Tl 0.9604144 -0.0000000 0.3226486 0.0000000 0.2238922 0.0000000 0.2970936 0.0000000 0.9288694 26 Tl -0.0999812 -0.0000000 -0.2950859 0.0000000 0.6402976 0.0000000 -0.3643220 0.0000000 1.8022175 27 Tl -0.0999812 -0.0000000 0.2950859 0.0000000 0.6402976 0.0000000 0.3643220 0.0000000 1.8022175 28 Tl -0.0999812 -0.0000000 -0.2950859 0.0000000 0.6402976 0.0000000 -0.3643220 0.0000000 1.8022175 29 Tl 0.9604144 -0.0000000 0.3226486 0.0000000 0.2238922 0.0000000 0.2970936 0.0000000 0.9288694 30 Tl 0.9604144 -0.0000000 -0.3226486 0.0000000 0.2238922 0.0000000 -0.2970936 0.0000000 0.9288694 31 Tl -0.0999812 -0.0000000 0.2950859 0.0000000 0.6402976 0.0000000 0.3643220 0.0000000 1.8022175 32 Tl 0.9604144 -0.0000000 -0.3226486 0.0000000 0.2238922 0.0000000 -0.2970936 0.0000000 0.9288694 33 As -1.6405152 0.7272410 0.4537402 0.2115903 -2.9981099 -0.1640477 0.8526010 -1.0207610 -1.7527859 34 As -2.6748768 -0.0000000 -0.5717344 0.0000000 -1.0261291 0.0000000 0.4564856 0.0000000 -1.7725167 35 As -2.6748768 -0.0000000 0.5717344 0.0000000 -1.0261291 0.0000000 -0.4564856 0.0000000 -1.7725167 36 As -1.6405152 0.7272410 -0.4537402 0.2115903 -2.9981099 0.1640477 -0.8526010 1.0207610 -1.7527859 37 As -1.4259558 -0.0000000 0.3238575 0.0000000 -0.8284670 0.0000000 -0.6411976 0.0000000 -3.8515518 38 As -1.6405152 -0.7272410 -0.4537402 -0.2115903 -2.9981099 -0.1640477 -0.8526010 -1.0207610 -1.7527859 39 As -1.6405152 0.7272410 0.4537402 0.2115903 -2.9981099 -0.1640477 0.8526010 -1.0207610 -1.7527859 40 As -1.4259558 -0.0000000 0.3238575 0.0000000 -0.8284670 0.0000000 -0.6411976 0.0000000 -3.8515518 41 As -1.6405152 -0.7272410 0.4537402 -0.2115903 -2.9981099 0.1640477 0.8526010 1.0207610 -1.7527859 42 As -2.6748768 -0.0000000 -0.5717344 0.0000000 -1.0261291 0.0000000 0.4564856 0.0000000 -1.7725167 43 As -1.6405152 0.7272410 -0.4537402 0.2115903 -2.9981099 0.1640477 -0.8526010 1.0207610 -1.7527859 44 As -1.4259558 -0.0000000 -0.3238575 0.0000000 -0.8284670 0.0000000 0.6411976 0.0000000 -3.8515518 45 As -2.6748768 -0.0000000 0.5717344 0.0000000 -1.0261291 0.0000000 -0.4564856 0.0000000 -1.7725167 46 As -1.4259558 -0.0000000 -0.3238575 0.0000000 -0.8284670 0.0000000 0.6411976 0.0000000 -3.8515518 47 As -1.6405152 -0.7272410 0.4537402 -0.2115903 -2.9981099 0.1640477 0.8526010 1.0207610 -1.7527859 48 As -1.6405152 -0.7272410 -0.4537402 -0.2115903 -2.9981099 -0.1640477 -0.8526010 -1.0207610 -1.7527859 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2772 Number of blocks in projector: 2772 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 720 Use submatrix version of eigh solver. (1) Block: 500 / 720 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 720 / 720 (1) 204 eigenvectors found. (1) Complementary block size: 34 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 396 Use standard eigh solver. Tree of FC basis block matrices: - (2772, 2715), data: False |-- (396, 387), data: True |-- (396, 387), data: True |-- (396, 387), data: True |-- (432, 426), data: True |-- (432, 426), data: True |-- (720, 702), data: False |-- (720, 16), data: (720, 34) @ (34, 16) |-- (220, 204), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 232), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 720 - Time: 0.716 Solver_block: 200 / 720 - Time: 0.587 Solver_block: 300 / 720 - Time: 0.591 Solver_block: 400 / 720 - Time: 0.592 Solver_block: 500 / 720 - Time: 0.592 Solver_block: 600 / 720 - Time: 0.586 Solver_block: 700 / 720 - Time: 0.590 Solver_block: 720 / 720 - Time: 0.223 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.588 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2772 Number of blocks in projector: 2772 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 720 Use submatrix version of eigh solver. (1) Block: 500 / 720 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 720 / 720 (1) 204 eigenvectors found. (1) Complementary block size: 34 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 396 Use standard eigh solver. Tree of FC basis block matrices: - (2772, 2715), data: False |-- (396, 387), data: True |-- (396, 387), data: True |-- (396, 387), data: True |-- (432, 426), data: True |-- (432, 426), data: True |-- (720, 702), data: False |-- (720, 16), data: (720, 34) @ (34, 16) |-- (220, 204), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 232), data: True |-- (250, 234), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 18:58:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:58:20]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 19.203582440000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.990388789999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.743380250000000 Atomic positions (fractional): 1 Rb 0.47952612254805 0.25000000000000 0.89064765807854 85.468 2 Rb 0.57748210524403 0.52862813399347 0.69170176446162 85.468 3 Rb 0.74817544258484 0.44735324983408 0.47132324363129 85.468 4 Rb 0.75182455741516 0.55264675016592 0.97132324363129 85.468 5 Rb 0.24817544258484 0.44735324983408 0.02867675636871 85.468 6 Rb 0.75182455741516 0.94735324983408 0.97132324363129 85.468 7 Rb 0.52047387745195 0.75000000000000 0.10935234192146 85.468 8 Rb 0.07748210524403 0.97137186600653 0.80829823553838 85.468 9 Rb 0.25182455741516 0.55264675016592 0.52867675636871 85.468 10 Rb 0.57748210524403 0.97137186600653 0.69170176446162 85.468 11 Rb 0.42251789475597 0.02862813399347 0.30829823553838 85.468 12 Rb 0.02047387745195 0.75000000000000 0.39064765807855 85.468 13 Rb 0.42251789475597 0.47137186600653 0.30829823553838 85.468 14 Rb 0.25182455741516 0.94735324983408 0.52867675636871 85.468 15 Rb 0.97952612254805 0.25000000000000 0.60935234192146 85.468 16 Rb 0.92251789475597 0.02862813399347 0.19170176446162 85.468 17 Rb 0.07748210524403 0.52862813399347 0.80829823553838 85.468 18 Rb 0.74817544258484 0.05264675016592 0.47132324363129 85.468 19 Rb 0.92251789475597 0.47137186600653 0.19170176446162 85.468 20 Rb 0.24817544258484 0.05264675016592 0.02867675636871 85.468 21 Ta 0.16294382760560 0.25000000000000 0.42567563726427 180.948 22 Ta 0.83705617239440 0.75000000000000 0.57432436273573 180.948 23 Ta 0.33705617239440 0.75000000000000 0.92567563726427 180.948 24 Ta 0.66294382760560 0.25000000000000 0.07432436273573 180.948 25 Tl 0.31272151055429 0.25000000000000 0.68951191774906 204.383 26 Tl 0.55770586783128 0.25000000000000 0.42256356861083 204.383 27 Tl 0.94229413216872 0.75000000000000 0.92256356861083 204.383 28 Tl 0.44229413216872 0.75000000000000 0.57743643138917 204.383 29 Tl 0.68727848944571 0.75000000000000 0.31048808225094 204.383 30 Tl 0.81272151055429 0.25000000000000 0.81048808225094 204.383 31 Tl 0.05770586783128 0.25000000000000 0.07743643138917 204.383 32 Tl 0.18727848944570 0.75000000000000 0.18951191774906 204.383 33 As 0.60275514968639 0.43261471600008 0.19178140780754 74.922 34 As 0.78911820887793 0.25000000000000 0.15779342029851 74.922 35 As 0.28911820887793 0.25000000000000 0.34220657970149 74.922 36 As 0.10275514968639 0.43261471600008 0.30821859219246 74.922 37 As 0.66361454688805 0.25000000000000 0.75548978843258 74.922 38 As 0.10275514968639 0.06738528399992 0.30821859219246 74.922 39 As 0.39724485031361 0.56738528399991 0.80821859219246 74.922 40 As 0.33638545311195 0.75000000000000 0.24451021156742 74.922 41 As 0.39724485031361 0.93261471600009 0.80821859219246 74.922 42 As 0.21088179112207 0.75000000000000 0.84220657970149 74.922 43 As 0.89724485031361 0.56738528399991 0.69178140780754 74.922 44 As 0.16361454688805 0.25000000000000 0.74451021156742 74.922 45 As 0.71088179112207 0.75000000000000 0.65779342029851 74.922 46 As 0.83638545311195 0.75000000000000 0.25548978843258 74.922 47 As 0.60275514968639 0.06738528399992 0.19178140780754 74.922 48 As 0.89724485031361 0.93261471600009 0.69178140780754 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.203582440000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.990388789999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.486760500000001 Atomic positions (fractional): 1 Rb 0.47952612254805 0.25000000000000 0.44532382903927 85.468 > 1 2 Rb 0.47952612254805 0.25000000000000 0.94532382903927 85.468 > 1 3 Rb 0.57748210524403 0.52862813399347 0.34585088223081 85.468 > 3 4 Rb 0.57748210524403 0.52862813399347 0.84585088223081 85.468 > 3 5 Rb 0.74817544258484 0.44735324983408 0.23566162181565 85.468 > 5 6 Rb 0.74817544258484 0.44735324983408 0.73566162181565 85.468 > 5 7 Rb 0.75182455741516 0.55264675016592 0.48566162181565 85.468 > 7 8 Rb 0.75182455741516 0.55264675016592 0.98566162181565 85.468 > 7 9 Rb 0.24817544258484 0.44735324983408 0.01433837818435 85.468 > 9 10 Rb 0.24817544258484 0.44735324983408 0.51433837818435 85.468 > 9 11 Rb 0.75182455741516 0.94735324983408 0.48566162181565 85.468 > 11 12 Rb 0.75182455741516 0.94735324983408 0.98566162181565 85.468 > 11 13 Rb 0.52047387745195 0.75000000000000 0.05467617096073 85.468 > 13 14 Rb 0.52047387745195 0.75000000000000 0.55467617096073 85.468 > 13 15 Rb 0.07748210524403 0.97137186600653 0.40414911776919 85.468 > 15 16 Rb 0.07748210524403 0.97137186600653 0.90414911776919 85.468 > 15 17 Rb 0.25182455741516 0.55264675016592 0.26433837818435 85.468 > 17 18 Rb 0.25182455741516 0.55264675016592 0.76433837818435 85.468 > 17 19 Rb 0.57748210524403 0.97137186600653 0.34585088223081 85.468 > 19 20 Rb 0.57748210524403 0.97137186600653 0.84585088223081 85.468 > 19 21 Rb 0.42251789475597 0.02862813399347 0.15414911776919 85.468 > 21 22 Rb 0.42251789475597 0.02862813399347 0.65414911776919 85.468 > 21 23 Rb 0.02047387745195 0.75000000000000 0.19532382903927 85.468 > 23 24 Rb 0.02047387745195 0.75000000000000 0.69532382903927 85.468 > 23 25 Rb 0.42251789475597 0.47137186600653 0.15414911776919 85.468 > 25 26 Rb 0.42251789475597 0.47137186600653 0.65414911776919 85.468 > 25 27 Rb 0.25182455741516 0.94735324983408 0.26433837818435 85.468 > 27 28 Rb 0.25182455741516 0.94735324983408 0.76433837818435 85.468 > 27 29 Rb 0.97952612254805 0.25000000000000 0.30467617096073 85.468 > 29 30 Rb 0.97952612254805 0.25000000000000 0.80467617096073 85.468 > 29 31 Rb 0.92251789475597 0.02862813399347 0.09585088223081 85.468 > 31 32 Rb 0.92251789475597 0.02862813399347 0.59585088223081 85.468 > 31 33 Rb 0.07748210524403 0.52862813399347 0.40414911776919 85.468 > 33 34 Rb 0.07748210524403 0.52862813399347 0.90414911776919 85.468 > 33 35 Rb 0.74817544258484 0.05264675016592 0.23566162181565 85.468 > 35 36 Rb 0.74817544258484 0.05264675016592 0.73566162181565 85.468 > 35 37 Rb 0.92251789475597 0.47137186600653 0.09585088223081 85.468 > 37 38 Rb 0.92251789475597 0.47137186600653 0.59585088223081 85.468 > 37 39 Rb 0.24817544258484 0.05264675016592 0.01433837818435 85.468 > 39 40 Rb 0.24817544258484 0.05264675016592 0.51433837818435 85.468 > 39 41 Ta 0.16294382760560 0.25000000000000 0.21283781863214 180.948 > 41 42 Ta 0.16294382760560 0.25000000000000 0.71283781863214 180.948 > 41 43 Ta 0.83705617239440 0.75000000000000 0.28716218136786 180.948 > 43 44 Ta 0.83705617239440 0.75000000000000 0.78716218136786 180.948 > 43 45 Ta 0.33705617239440 0.75000000000000 0.46283781863214 180.948 > 45 46 Ta 0.33705617239440 0.75000000000000 0.96283781863214 180.948 > 45 47 Ta 0.66294382760560 0.25000000000000 0.03716218136786 180.948 > 47 48 Ta 0.66294382760560 0.25000000000000 0.53716218136786 180.948 > 47 49 Tl 0.31272151055429 0.25000000000000 0.34475595887453 204.383 > 49 50 Tl 0.31272151055429 0.25000000000000 0.84475595887453 204.383 > 49 51 Tl 0.55770586783128 0.25000000000000 0.21128178430542 204.383 > 51 52 Tl 0.55770586783128 0.25000000000000 0.71128178430542 204.383 > 51 53 Tl 0.94229413216872 0.75000000000000 0.46128178430542 204.383 > 53 54 Tl 0.94229413216872 0.75000000000000 0.96128178430542 204.383 > 53 55 Tl 0.44229413216872 0.75000000000000 0.28871821569458 204.383 > 55 56 Tl 0.44229413216872 0.75000000000000 0.78871821569458 204.383 > 55 57 Tl 0.68727848944571 0.75000000000000 0.15524404112547 204.383 > 57 58 Tl 0.68727848944571 0.75000000000000 0.65524404112547 204.383 > 57 59 Tl 0.81272151055429 0.25000000000000 0.40524404112547 204.383 > 59 60 Tl 0.81272151055429 0.25000000000000 0.90524404112547 204.383 > 59 61 Tl 0.05770586783128 0.25000000000000 0.03871821569458 204.383 > 61 62 Tl 0.05770586783128 0.25000000000000 0.53871821569458 204.383 > 61 63 Tl 0.18727848944570 0.75000000000000 0.09475595887453 204.383 > 63 64 Tl 0.18727848944570 0.75000000000000 0.59475595887453 204.383 > 63 65 As 0.60275514968639 0.43261471600008 0.09589070390377 74.922 > 65 66 As 0.60275514968639 0.43261471600008 0.59589070390377 74.922 > 65 67 As 0.78911820887793 0.25000000000000 0.07889671014925 74.922 > 67 68 As 0.78911820887793 0.25000000000000 0.57889671014925 74.922 > 67 69 As 0.28911820887793 0.25000000000000 0.17110328985075 74.922 > 69 70 As 0.28911820887793 0.25000000000000 0.67110328985075 74.922 > 69 71 As 0.10275514968639 0.43261471600008 0.15410929609623 74.922 > 71 72 As 0.10275514968639 0.43261471600008 0.65410929609623 74.922 > 71 73 As 0.66361454688805 0.25000000000000 0.37774489421629 74.922 > 73 74 As 0.66361454688805 0.25000000000000 0.87774489421629 74.922 > 73 75 As 0.10275514968639 0.06738528399992 0.15410929609623 74.922 > 75 76 As 0.10275514968639 0.06738528399992 0.65410929609623 74.922 > 75 77 As 0.39724485031361 0.56738528399991 0.40410929609623 74.922 > 77 78 As 0.39724485031361 0.56738528399991 0.90410929609623 74.922 > 77 79 As 0.33638545311195 0.75000000000000 0.12225510578371 74.922 > 79 80 As 0.33638545311195 0.75000000000000 0.62225510578371 74.922 > 79 81 As 0.39724485031361 0.93261471600009 0.40410929609623 74.922 > 81 82 As 0.39724485031361 0.93261471600009 0.90410929609623 74.922 > 81 83 As 0.21088179112207 0.75000000000000 0.42110328985075 74.922 > 83 84 As 0.21088179112207 0.75000000000000 0.92110328985075 74.922 > 83 85 As 0.89724485031361 0.56738528399991 0.34589070390377 74.922 > 85 86 As 0.89724485031361 0.56738528399991 0.84589070390377 74.922 > 85 87 As 0.16361454688805 0.25000000000000 0.37225510578371 74.922 > 87 88 As 0.16361454688805 0.25000000000000 0.87225510578371 74.922 > 87 89 As 0.71088179112207 0.75000000000000 0.32889671014925 74.922 > 89 90 As 0.71088179112207 0.75000000000000 0.82889671014925 74.922 > 89 91 As 0.83638545311195 0.75000000000000 0.12774489421629 74.922 > 91 92 As 0.83638545311195 0.75000000000000 0.62774489421629 74.922 > 91 93 As 0.60275514968639 0.06738528399992 0.09589070390377 74.922 > 93 94 As 0.60275514968639 0.06738528399992 0.59589070390377 74.922 > 93 95 As 0.89724485031361 0.93261471600009 0.34589070390377 74.922 > 95 96 As 0.89724485031361 0.93261471600009 0.84589070390377 74.922 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5306958 0.0000000 0.0000000 0.0000000 7.0934194 0.0000000 0.0000000 0.0000000 7.9559785 -------------------------- Born effective charges -------------------------- 1 Rb 1.7904277 -0.0000000 0.2009682 0.0000000 1.2660984 0.0000000 0.3595277 0.0000000 1.1853419 2 Rb 1.4084524 -0.2246133 -0.0823416 -0.1935616 1.2069145 -0.0744209 0.0387415 -0.1349509 1.1287614 3 Rb 0.6557832 0.3545776 0.0489033 0.2794839 1.3316857 0.0466245 0.1350420 -0.0098417 1.0657552 4 Rb 0.6557832 0.3545776 -0.0489033 0.2794839 1.3316857 -0.0466245 -0.1350420 0.0098417 1.0657552 5 Rb 0.6557832 0.3545776 -0.0489033 0.2794839 1.3316857 -0.0466245 -0.1350420 0.0098417 1.0657552 6 Rb 0.6557832 -0.3545776 -0.0489033 -0.2794839 1.3316857 0.0466245 -0.1350420 -0.0098417 1.0657552 7 Rb 1.7904277 -0.0000000 0.2009682 0.0000000 1.2660984 0.0000000 0.3595277 0.0000000 1.1853419 8 Rb 1.4084524 0.2246133 0.0823416 0.1935616 1.2069145 -0.0744209 -0.0387415 -0.1349509 1.1287614 9 Rb 0.6557832 0.3545776 0.0489033 0.2794839 1.3316857 0.0466245 0.1350420 -0.0098417 1.0657552 10 Rb 1.4084524 0.2246133 -0.0823416 0.1935616 1.2069145 0.0744209 0.0387415 0.1349509 1.1287614 11 Rb 1.4084524 0.2246133 -0.0823416 0.1935616 1.2069145 0.0744209 0.0387415 0.1349509 1.1287614 12 Rb 1.7904277 -0.0000000 -0.2009682 0.0000000 1.2660984 0.0000000 -0.3595277 0.0000000 1.1853419 13 Rb 1.4084524 -0.2246133 -0.0823416 -0.1935616 1.2069145 -0.0744209 0.0387415 -0.1349509 1.1287614 14 Rb 0.6557832 -0.3545776 0.0489033 -0.2794839 1.3316857 -0.0466245 0.1350420 0.0098417 1.0657552 15 Rb 1.7904277 -0.0000000 -0.2009682 0.0000000 1.2660984 0.0000000 -0.3595277 0.0000000 1.1853419 16 Rb 1.4084524 0.2246133 0.0823416 0.1935616 1.2069145 -0.0744209 -0.0387415 -0.1349509 1.1287614 17 Rb 1.4084524 -0.2246133 0.0823416 -0.1935616 1.2069145 0.0744209 -0.0387415 0.1349509 1.1287614 18 Rb 0.6557832 -0.3545776 0.0489033 -0.2794839 1.3316857 -0.0466245 0.1350420 0.0098417 1.0657552 19 Rb 1.4084524 -0.2246133 0.0823416 -0.1935616 1.2069145 0.0744209 -0.0387415 0.1349509 1.1287614 20 Rb 0.6557832 -0.3545776 -0.0489033 -0.2794839 1.3316857 0.0466245 -0.1350420 -0.0098417 1.0657552 21 Ta 0.6025308 -0.0000000 0.4304331 0.0000000 0.6433273 0.0000000 1.7347132 0.0000000 0.8241783 22 Ta 0.6025308 -0.0000000 0.4304331 0.0000000 0.6433273 0.0000000 1.7347132 0.0000000 0.8241783 23 Ta 0.6025308 -0.0000000 -0.4304331 0.0000000 0.6433273 0.0000000 -1.7347132 0.0000000 0.8241783 24 Ta 0.6025308 -0.0000000 -0.4304331 0.0000000 0.6433273 0.0000000 -1.7347132 0.0000000 0.8241783 25 Tl 0.9604144 -0.0000000 0.3226486 0.0000000 0.2238922 0.0000000 0.2970936 0.0000000 0.9288694 26 Tl -0.0999812 -0.0000000 -0.2950859 0.0000000 0.6402976 0.0000000 -0.3643220 0.0000000 1.8022175 27 Tl -0.0999812 -0.0000000 0.2950859 0.0000000 0.6402976 0.0000000 0.3643220 0.0000000 1.8022175 28 Tl -0.0999812 -0.0000000 -0.2950859 0.0000000 0.6402976 0.0000000 -0.3643220 0.0000000 1.8022175 29 Tl 0.9604144 -0.0000000 0.3226486 0.0000000 0.2238922 0.0000000 0.2970936 0.0000000 0.9288694 30 Tl 0.9604144 -0.0000000 -0.3226486 0.0000000 0.2238922 0.0000000 -0.2970936 0.0000000 0.9288694 31 Tl -0.0999812 -0.0000000 0.2950859 0.0000000 0.6402976 0.0000000 0.3643220 0.0000000 1.8022175 32 Tl 0.9604144 -0.0000000 -0.3226486 0.0000000 0.2238922 0.0000000 -0.2970936 0.0000000 0.9288694 33 As -1.6405152 0.7272410 0.4537402 0.2115903 -2.9981099 -0.1640477 0.8526010 -1.0207610 -1.7527859 34 As -2.6748768 -0.0000000 -0.5717344 0.0000000 -1.0261291 0.0000000 0.4564856 0.0000000 -1.7725167 35 As -2.6748768 -0.0000000 0.5717344 0.0000000 -1.0261291 0.0000000 -0.4564856 0.0000000 -1.7725167 36 As -1.6405152 0.7272410 -0.4537402 0.2115903 -2.9981099 0.1640477 -0.8526010 1.0207610 -1.7527859 37 As -1.4259558 -0.0000000 0.3238575 0.0000000 -0.8284670 0.0000000 -0.6411976 0.0000000 -3.8515518 38 As -1.6405152 -0.7272410 -0.4537402 -0.2115903 -2.9981099 -0.1640477 -0.8526010 -1.0207610 -1.7527859 39 As -1.6405152 0.7272410 0.4537402 0.2115903 -2.9981099 -0.1640477 0.8526010 -1.0207610 -1.7527859 40 As -1.4259558 -0.0000000 0.3238575 0.0000000 -0.8284670 0.0000000 -0.6411976 0.0000000 -3.8515518 41 As -1.6405152 -0.7272410 0.4537402 -0.2115903 -2.9981099 0.1640477 0.8526010 1.0207610 -1.7527859 42 As -2.6748768 -0.0000000 -0.5717344 0.0000000 -1.0261291 0.0000000 0.4564856 0.0000000 -1.7725167 43 As -1.6405152 0.7272410 -0.4537402 0.2115903 -2.9981099 0.1640477 -0.8526010 1.0207610 -1.7527859 44 As -1.4259558 -0.0000000 -0.3238575 0.0000000 -0.8284670 0.0000000 0.6411976 0.0000000 -3.8515518 45 As -2.6748768 -0.0000000 0.5717344 0.0000000 -1.0261291 0.0000000 -0.4564856 0.0000000 -1.7725167 46 As -1.4259558 -0.0000000 -0.3238575 0.0000000 -0.8284670 0.0000000 0.6411976 0.0000000 -3.8515518 47 As -1.6405152 -0.7272410 0.4537402 -0.2115903 -2.9981099 0.1640477 0.8526010 1.0207610 -1.7527859 48 As -1.6405152 -0.7272410 -0.4537402 -0.2115903 -2.9981099 -0.1640477 -0.8526010 -1.0207610 -1.7527859 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 51, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 67, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:58:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:58:50]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 19.203582440000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.990388789999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.743380250000000 Atomic positions (fractional): 1 Rb 0.47952612254805 0.25000000000000 0.89064765807854 85.468 2 Rb 0.57748210524403 0.52862813399347 0.69170176446162 85.468 3 Rb 0.74817544258484 0.44735324983408 0.47132324363129 85.468 4 Rb 0.75182455741516 0.55264675016592 0.97132324363129 85.468 5 Rb 0.24817544258484 0.44735324983408 0.02867675636871 85.468 6 Rb 0.75182455741516 0.94735324983408 0.97132324363129 85.468 7 Rb 0.52047387745195 0.75000000000000 0.10935234192146 85.468 8 Rb 0.07748210524403 0.97137186600653 0.80829823553838 85.468 9 Rb 0.25182455741516 0.55264675016592 0.52867675636871 85.468 10 Rb 0.57748210524403 0.97137186600653 0.69170176446162 85.468 11 Rb 0.42251789475597 0.02862813399347 0.30829823553838 85.468 12 Rb 0.02047387745195 0.75000000000000 0.39064765807855 85.468 13 Rb 0.42251789475597 0.47137186600653 0.30829823553838 85.468 14 Rb 0.25182455741516 0.94735324983408 0.52867675636871 85.468 15 Rb 0.97952612254805 0.25000000000000 0.60935234192146 85.468 16 Rb 0.92251789475597 0.02862813399347 0.19170176446162 85.468 17 Rb 0.07748210524403 0.52862813399347 0.80829823553838 85.468 18 Rb 0.74817544258484 0.05264675016592 0.47132324363129 85.468 19 Rb 0.92251789475597 0.47137186600653 0.19170176446162 85.468 20 Rb 0.24817544258484 0.05264675016592 0.02867675636871 85.468 21 Ta 0.16294382760560 0.25000000000000 0.42567563726427 180.948 22 Ta 0.83705617239440 0.75000000000000 0.57432436273573 180.948 23 Ta 0.33705617239440 0.75000000000000 0.92567563726427 180.948 24 Ta 0.66294382760560 0.25000000000000 0.07432436273573 180.948 25 Tl 0.31272151055429 0.25000000000000 0.68951191774906 204.383 26 Tl 0.55770586783128 0.25000000000000 0.42256356861083 204.383 27 Tl 0.94229413216872 0.75000000000000 0.92256356861083 204.383 28 Tl 0.44229413216872 0.75000000000000 0.57743643138917 204.383 29 Tl 0.68727848944571 0.75000000000000 0.31048808225094 204.383 30 Tl 0.81272151055429 0.25000000000000 0.81048808225094 204.383 31 Tl 0.05770586783128 0.25000000000000 0.07743643138917 204.383 32 Tl 0.18727848944570 0.75000000000000 0.18951191774906 204.383 33 As 0.60275514968639 0.43261471600008 0.19178140780754 74.922 34 As 0.78911820887793 0.25000000000000 0.15779342029851 74.922 35 As 0.28911820887793 0.25000000000000 0.34220657970149 74.922 36 As 0.10275514968639 0.43261471600008 0.30821859219246 74.922 37 As 0.66361454688805 0.25000000000000 0.75548978843258 74.922 38 As 0.10275514968639 0.06738528399992 0.30821859219246 74.922 39 As 0.39724485031361 0.56738528399991 0.80821859219246 74.922 40 As 0.33638545311195 0.75000000000000 0.24451021156742 74.922 41 As 0.39724485031361 0.93261471600009 0.80821859219246 74.922 42 As 0.21088179112207 0.75000000000000 0.84220657970149 74.922 43 As 0.89724485031361 0.56738528399991 0.69178140780754 74.922 44 As 0.16361454688805 0.25000000000000 0.74451021156742 74.922 45 As 0.71088179112207 0.75000000000000 0.65779342029851 74.922 46 As 0.83638545311195 0.75000000000000 0.25548978843258 74.922 47 As 0.60275514968639 0.06738528399992 0.19178140780754 74.922 48 As 0.89724485031361 0.93261471600009 0.69178140780754 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.203582440000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.990388789999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.486760500000001 Atomic positions (fractional): 1 Rb 0.47952612254805 0.25000000000000 0.44532382903927 85.468 > 1 2 Rb 0.47952612254805 0.25000000000000 0.94532382903927 85.468 > 1 3 Rb 0.57748210524403 0.52862813399347 0.34585088223081 85.468 > 3 4 Rb 0.57748210524403 0.52862813399347 0.84585088223081 85.468 > 3 5 Rb 0.74817544258484 0.44735324983408 0.23566162181565 85.468 > 5 6 Rb 0.74817544258484 0.44735324983408 0.73566162181565 85.468 > 5 7 Rb 0.75182455741516 0.55264675016592 0.48566162181565 85.468 > 7 8 Rb 0.75182455741516 0.55264675016592 0.98566162181565 85.468 > 7 9 Rb 0.24817544258484 0.44735324983408 0.01433837818435 85.468 > 9 10 Rb 0.24817544258484 0.44735324983408 0.51433837818435 85.468 > 9 11 Rb 0.75182455741516 0.94735324983408 0.48566162181565 85.468 > 11 12 Rb 0.75182455741516 0.94735324983408 0.98566162181565 85.468 > 11 13 Rb 0.52047387745195 0.75000000000000 0.05467617096073 85.468 > 13 14 Rb 0.52047387745195 0.75000000000000 0.55467617096073 85.468 > 13 15 Rb 0.07748210524403 0.97137186600653 0.40414911776919 85.468 > 15 16 Rb 0.07748210524403 0.97137186600653 0.90414911776919 85.468 > 15 17 Rb 0.25182455741516 0.55264675016592 0.26433837818435 85.468 > 17 18 Rb 0.25182455741516 0.55264675016592 0.76433837818435 85.468 > 17 19 Rb 0.57748210524403 0.97137186600653 0.34585088223081 85.468 > 19 20 Rb 0.57748210524403 0.97137186600653 0.84585088223081 85.468 > 19 21 Rb 0.42251789475597 0.02862813399347 0.15414911776919 85.468 > 21 22 Rb 0.42251789475597 0.02862813399347 0.65414911776919 85.468 > 21 23 Rb 0.02047387745195 0.75000000000000 0.19532382903927 85.468 > 23 24 Rb 0.02047387745195 0.75000000000000 0.69532382903927 85.468 > 23 25 Rb 0.42251789475597 0.47137186600653 0.15414911776919 85.468 > 25 26 Rb 0.42251789475597 0.47137186600653 0.65414911776919 85.468 > 25 27 Rb 0.25182455741516 0.94735324983408 0.26433837818435 85.468 > 27 28 Rb 0.25182455741516 0.94735324983408 0.76433837818435 85.468 > 27 29 Rb 0.97952612254805 0.25000000000000 0.30467617096073 85.468 > 29 30 Rb 0.97952612254805 0.25000000000000 0.80467617096073 85.468 > 29 31 Rb 0.92251789475597 0.02862813399347 0.09585088223081 85.468 > 31 32 Rb 0.92251789475597 0.02862813399347 0.59585088223081 85.468 > 31 33 Rb 0.07748210524403 0.52862813399347 0.40414911776919 85.468 > 33 34 Rb 0.07748210524403 0.52862813399347 0.90414911776919 85.468 > 33 35 Rb 0.74817544258484 0.05264675016592 0.23566162181565 85.468 > 35 36 Rb 0.74817544258484 0.05264675016592 0.73566162181565 85.468 > 35 37 Rb 0.92251789475597 0.47137186600653 0.09585088223081 85.468 > 37 38 Rb 0.92251789475597 0.47137186600653 0.59585088223081 85.468 > 37 39 Rb 0.24817544258484 0.05264675016592 0.01433837818435 85.468 > 39 40 Rb 0.24817544258484 0.05264675016592 0.51433837818435 85.468 > 39 41 Ta 0.16294382760560 0.25000000000000 0.21283781863214 180.948 > 41 42 Ta 0.16294382760560 0.25000000000000 0.71283781863214 180.948 > 41 43 Ta 0.83705617239440 0.75000000000000 0.28716218136786 180.948 > 43 44 Ta 0.83705617239440 0.75000000000000 0.78716218136786 180.948 > 43 45 Ta 0.33705617239440 0.75000000000000 0.46283781863214 180.948 > 45 46 Ta 0.33705617239440 0.75000000000000 0.96283781863214 180.948 > 45 47 Ta 0.66294382760560 0.25000000000000 0.03716218136786 180.948 > 47 48 Ta 0.66294382760560 0.25000000000000 0.53716218136786 180.948 > 47 49 Tl 0.31272151055429 0.25000000000000 0.34475595887453 204.383 > 49 50 Tl 0.31272151055429 0.25000000000000 0.84475595887453 204.383 > 49 51 Tl 0.55770586783128 0.25000000000000 0.21128178430542 204.383 > 51 52 Tl 0.55770586783128 0.25000000000000 0.71128178430542 204.383 > 51 53 Tl 0.94229413216872 0.75000000000000 0.46128178430542 204.383 > 53 54 Tl 0.94229413216872 0.75000000000000 0.96128178430542 204.383 > 53 55 Tl 0.44229413216872 0.75000000000000 0.28871821569458 204.383 > 55 56 Tl 0.44229413216872 0.75000000000000 0.78871821569458 204.383 > 55 57 Tl 0.68727848944571 0.75000000000000 0.15524404112547 204.383 > 57 58 Tl 0.68727848944571 0.75000000000000 0.65524404112547 204.383 > 57 59 Tl 0.81272151055429 0.25000000000000 0.40524404112547 204.383 > 59 60 Tl 0.81272151055429 0.25000000000000 0.90524404112547 204.383 > 59 61 Tl 0.05770586783128 0.25000000000000 0.03871821569458 204.383 > 61 62 Tl 0.05770586783128 0.25000000000000 0.53871821569458 204.383 > 61 63 Tl 0.18727848944570 0.75000000000000 0.09475595887453 204.383 > 63 64 Tl 0.18727848944570 0.75000000000000 0.59475595887453 204.383 > 63 65 As 0.60275514968639 0.43261471600008 0.09589070390377 74.922 > 65 66 As 0.60275514968639 0.43261471600008 0.59589070390377 74.922 > 65 67 As 0.78911820887793 0.25000000000000 0.07889671014925 74.922 > 67 68 As 0.78911820887793 0.25000000000000 0.57889671014925 74.922 > 67 69 As 0.28911820887793 0.25000000000000 0.17110328985075 74.922 > 69 70 As 0.28911820887793 0.25000000000000 0.67110328985075 74.922 > 69 71 As 0.10275514968639 0.43261471600008 0.15410929609623 74.922 > 71 72 As 0.10275514968639 0.43261471600008 0.65410929609623 74.922 > 71 73 As 0.66361454688805 0.25000000000000 0.37774489421629 74.922 > 73 74 As 0.66361454688805 0.25000000000000 0.87774489421629 74.922 > 73 75 As 0.10275514968639 0.06738528399992 0.15410929609623 74.922 > 75 76 As 0.10275514968639 0.06738528399992 0.65410929609623 74.922 > 75 77 As 0.39724485031361 0.56738528399991 0.40410929609623 74.922 > 77 78 As 0.39724485031361 0.56738528399991 0.90410929609623 74.922 > 77 79 As 0.33638545311195 0.75000000000000 0.12225510578371 74.922 > 79 80 As 0.33638545311195 0.75000000000000 0.62225510578371 74.922 > 79 81 As 0.39724485031361 0.93261471600009 0.40410929609623 74.922 > 81 82 As 0.39724485031361 0.93261471600009 0.90410929609623 74.922 > 81 83 As 0.21088179112207 0.75000000000000 0.42110328985075 74.922 > 83 84 As 0.21088179112207 0.75000000000000 0.92110328985075 74.922 > 83 85 As 0.89724485031361 0.56738528399991 0.34589070390377 74.922 > 85 86 As 0.89724485031361 0.56738528399991 0.84589070390377 74.922 > 85 87 As 0.16361454688805 0.25000000000000 0.37225510578371 74.922 > 87 88 As 0.16361454688805 0.25000000000000 0.87225510578371 74.922 > 87 89 As 0.71088179112207 0.75000000000000 0.32889671014925 74.922 > 89 90 As 0.71088179112207 0.75000000000000 0.82889671014925 74.922 > 89 91 As 0.83638545311195 0.75000000000000 0.12774489421629 74.922 > 91 92 As 0.83638545311195 0.75000000000000 0.62774489421629 74.922 > 91 93 As 0.60275514968639 0.06738528399992 0.09589070390377 74.922 > 93 94 As 0.60275514968639 0.06738528399992 0.59589070390377 74.922 > 93 95 As 0.89724485031361 0.93261471600009 0.34589070390377 74.922 > 95 96 As 0.89724485031361 0.93261471600009 0.84589070390377 74.922 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.5306958 0.0000000 0.0000000 0.0000000 7.0934194 0.0000000 0.0000000 0.0000000 7.9559785 -------------------------- Born effective charges -------------------------- 1 Rb 1.7904277 -0.0000000 0.2009682 0.0000000 1.2660984 0.0000000 0.3595277 0.0000000 1.1853419 2 Rb 1.4084524 -0.2246133 -0.0823416 -0.1935616 1.2069145 -0.0744209 0.0387415 -0.1349509 1.1287614 3 Rb 0.6557832 0.3545776 0.0489033 0.2794839 1.3316857 0.0466245 0.1350420 -0.0098417 1.0657552 4 Rb 0.6557832 0.3545776 -0.0489033 0.2794839 1.3316857 -0.0466245 -0.1350420 0.0098417 1.0657552 5 Rb 0.6557832 0.3545776 -0.0489033 0.2794839 1.3316857 -0.0466245 -0.1350420 0.0098417 1.0657552 6 Rb 0.6557832 -0.3545776 -0.0489033 -0.2794839 1.3316857 0.0466245 -0.1350420 -0.0098417 1.0657552 7 Rb 1.7904277 -0.0000000 0.2009682 0.0000000 1.2660984 0.0000000 0.3595277 0.0000000 1.1853419 8 Rb 1.4084524 0.2246133 0.0823416 0.1935616 1.2069145 -0.0744209 -0.0387415 -0.1349509 1.1287614 9 Rb 0.6557832 0.3545776 0.0489033 0.2794839 1.3316857 0.0466245 0.1350420 -0.0098417 1.0657552 10 Rb 1.4084524 0.2246133 -0.0823416 0.1935616 1.2069145 0.0744209 0.0387415 0.1349509 1.1287614 11 Rb 1.4084524 0.2246133 -0.0823416 0.1935616 1.2069145 0.0744209 0.0387415 0.1349509 1.1287614 12 Rb 1.7904277 -0.0000000 -0.2009682 0.0000000 1.2660984 0.0000000 -0.3595277 0.0000000 1.1853419 13 Rb 1.4084524 -0.2246133 -0.0823416 -0.1935616 1.2069145 -0.0744209 0.0387415 -0.1349509 1.1287614 14 Rb 0.6557832 -0.3545776 0.0489033 -0.2794839 1.3316857 -0.0466245 0.1350420 0.0098417 1.0657552 15 Rb 1.7904277 -0.0000000 -0.2009682 0.0000000 1.2660984 0.0000000 -0.3595277 0.0000000 1.1853419 16 Rb 1.4084524 0.2246133 0.0823416 0.1935616 1.2069145 -0.0744209 -0.0387415 -0.1349509 1.1287614 17 Rb 1.4084524 -0.2246133 0.0823416 -0.1935616 1.2069145 0.0744209 -0.0387415 0.1349509 1.1287614 18 Rb 0.6557832 -0.3545776 0.0489033 -0.2794839 1.3316857 -0.0466245 0.1350420 0.0098417 1.0657552 19 Rb 1.4084524 -0.2246133 0.0823416 -0.1935616 1.2069145 0.0744209 -0.0387415 0.1349509 1.1287614 20 Rb 0.6557832 -0.3545776 -0.0489033 -0.2794839 1.3316857 0.0466245 -0.1350420 -0.0098417 1.0657552 21 Ta 0.6025308 -0.0000000 0.4304331 0.0000000 0.6433273 0.0000000 1.7347132 0.0000000 0.8241783 22 Ta 0.6025308 -0.0000000 0.4304331 0.0000000 0.6433273 0.0000000 1.7347132 0.0000000 0.8241783 23 Ta 0.6025308 -0.0000000 -0.4304331 0.0000000 0.6433273 0.0000000 -1.7347132 0.0000000 0.8241783 24 Ta 0.6025308 -0.0000000 -0.4304331 0.0000000 0.6433273 0.0000000 -1.7347132 0.0000000 0.8241783 25 Tl 0.9604144 -0.0000000 0.3226486 0.0000000 0.2238922 0.0000000 0.2970936 0.0000000 0.9288694 26 Tl -0.0999812 -0.0000000 -0.2950859 0.0000000 0.6402976 0.0000000 -0.3643220 0.0000000 1.8022175 27 Tl -0.0999812 -0.0000000 0.2950859 0.0000000 0.6402976 0.0000000 0.3643220 0.0000000 1.8022175 28 Tl -0.0999812 -0.0000000 -0.2950859 0.0000000 0.6402976 0.0000000 -0.3643220 0.0000000 1.8022175 29 Tl 0.9604144 -0.0000000 0.3226486 0.0000000 0.2238922 0.0000000 0.2970936 0.0000000 0.9288694 30 Tl 0.9604144 -0.0000000 -0.3226486 0.0000000 0.2238922 0.0000000 -0.2970936 0.0000000 0.9288694 31 Tl -0.0999812 -0.0000000 0.2950859 0.0000000 0.6402976 0.0000000 0.3643220 0.0000000 1.8022175 32 Tl 0.9604144 -0.0000000 -0.3226486 0.0000000 0.2238922 0.0000000 -0.2970936 0.0000000 0.9288694 33 As -1.6405152 0.7272410 0.4537402 0.2115903 -2.9981099 -0.1640477 0.8526010 -1.0207610 -1.7527859 34 As -2.6748768 -0.0000000 -0.5717344 0.0000000 -1.0261291 0.0000000 0.4564856 0.0000000 -1.7725167 35 As -2.6748768 -0.0000000 0.5717344 0.0000000 -1.0261291 0.0000000 -0.4564856 0.0000000 -1.7725167 36 As -1.6405152 0.7272410 -0.4537402 0.2115903 -2.9981099 0.1640477 -0.8526010 1.0207610 -1.7527859 37 As -1.4259558 -0.0000000 0.3238575 0.0000000 -0.8284670 0.0000000 -0.6411976 0.0000000 -3.8515518 38 As -1.6405152 -0.7272410 -0.4537402 -0.2115903 -2.9981099 -0.1640477 -0.8526010 -1.0207610 -1.7527859 39 As -1.6405152 0.7272410 0.4537402 0.2115903 -2.9981099 -0.1640477 0.8526010 -1.0207610 -1.7527859 40 As -1.4259558 -0.0000000 0.3238575 0.0000000 -0.8284670 0.0000000 -0.6411976 0.0000000 -3.8515518 41 As -1.6405152 -0.7272410 0.4537402 -0.2115903 -2.9981099 0.1640477 0.8526010 1.0207610 -1.7527859 42 As -2.6748768 -0.0000000 -0.5717344 0.0000000 -1.0261291 0.0000000 0.4564856 0.0000000 -1.7725167 43 As -1.6405152 0.7272410 -0.4537402 0.2115903 -2.9981099 0.1640477 -0.8526010 1.0207610 -1.7527859 44 As -1.4259558 -0.0000000 -0.3238575 0.0000000 -0.8284670 0.0000000 0.6411976 0.0000000 -3.8515518 45 As -2.6748768 -0.0000000 0.5717344 0.0000000 -1.0261291 0.0000000 -0.4564856 0.0000000 -1.7725167 46 As -1.4259558 -0.0000000 -0.3238575 0.0000000 -0.8284670 0.0000000 0.6411976 0.0000000 -3.8515518 47 As -1.6405152 -0.7272410 0.4537402 -0.2115903 -2.9981099 0.1640477 0.8526010 1.0207610 -1.7527859 48 As -1.6405152 -0.7272410 -0.4537402 -0.2115903 -2.9981099 -0.1640477 -0.8526010 -1.0207610 -1.7527859 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 3 5 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.35, Number of G-points: 311, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.419 ( 0.000 0.000 0.000) 0.000 0.431 ( 0.000 0.000 0.000) 0.000 0.483 ( 0.000 0.000 0.000) 0.000 0.687 ( 0.000 0.000 0.000) 0.000 0.697 ( 0.000 0.000 0.000) 0.000 0.730 ( 0.000 0.000 0.000) 0.000 0.750 ( 0.000 0.000 0.000) 0.000 0.759 ( 0.000 0.000 0.000) 0.000 0.800 ( 0.000 0.000 0.000) 0.000 0.847 ( 0.000 0.000 0.000) 0.000 0.861 ( 0.000 0.000 0.000) 0.000 0.948 ( 0.000 0.000 0.000) 0.000 0.963 ( 0.000 0.000 0.000) 0.000 0.976 ( 0.000 0.000 0.000) 0.000 1.004 ( 0.000 0.000 0.000) 0.000 1.009 ( 0.000 0.000 0.000) 0.000 1.071 ( 0.000 0.000 0.000) 0.000 1.073 ( 0.000 0.000 0.000) 0.000 1.196 ( 0.000 0.000 0.000) 0.000 1.208 ( 0.000 0.000 0.000) 0.000 1.260 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 1.302 ( 0.000 0.000 0.000) 0.000 1.305 ( 0.000 0.000 0.000) 0.000 1.315 ( 0.000 0.000 0.000) 0.000 1.331 ( 0.000 0.000 0.000) 0.000 1.342 ( 0.000 0.000 0.000) 0.000 1.399 ( 0.000 0.000 0.000) 0.000 1.459 ( 0.000 0.000 0.000) 0.000 1.460 ( 0.000 0.000 0.000) 0.000 1.471 ( 0.000 0.000 0.000) 0.000 1.542 ( 0.000 0.000 0.000) 0.000 1.542 ( 0.000 0.000 0.000) 0.000 1.598 ( 0.000 0.000 0.000) 0.000 1.612 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.661 ( 0.000 0.000 0.000) 0.000 1.688 ( 0.000 0.000 0.000) 0.000 1.700 ( 0.000 0.000 0.000) 0.000 1.701 ( 0.000 0.000 0.000) 0.000 1.747 ( 0.000 0.000 0.000) 0.000 1.755 ( 0.000 0.000 0.000) 0.000 1.767 ( 0.000 0.000 0.000) 0.000 1.771 ( 0.000 0.000 0.000) 0.000 1.795 ( 0.000 0.000 0.000) 0.000 1.822 ( 0.000 0.000 0.000) 0.000 1.838 ( 0.000 0.000 0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 2.028 ( 0.000 0.000 0.000) 0.000 2.029 ( 0.000 0.000 0.000) 0.000 2.043 ( 0.000 0.000 0.000) 0.000 2.069 ( 0.000 0.000 0.000) 0.000 2.074 ( 0.000 0.000 0.000) 0.000 2.081 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.099 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.130 ( 0.000 0.000 0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.269 ( 0.000 0.000 0.000) 0.000 2.279 ( 0.000 0.000 0.000) 0.000 2.337 ( 0.000 0.000 0.000) 0.000 2.346 ( 0.000 0.000 0.000) 0.000 2.355 ( 0.000 0.000 0.000) 0.000 2.443 ( 0.000 0.000 0.000) 0.000 2.443 ( 0.000 0.000 0.000) 0.000 2.454 ( 0.000 0.000 0.000) 0.000 2.459 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 2.472 ( 0.000 0.000 0.000) 0.000 2.472 ( 0.000 0.000 0.000) 0.000 2.519 ( 0.000 0.000 0.000) 0.000 2.522 ( 0.000 0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 2.576 ( 0.000 0.000 0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 2.621 ( 0.000 0.000 0.000) 0.000 2.624 ( 0.000 0.000 0.000) 0.000 2.642 ( 0.000 0.000 0.000) 0.000 2.643 ( 0.000 0.000 0.000) 0.000 2.671 ( 0.000 0.000 0.000) 0.000 2.704 ( 0.000 0.000 0.000) 0.000 2.725 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 2.823 ( 0.000 0.000 0.000) 0.000 2.957 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 3.021 ( 0.000 0.000 0.000) 0.000 3.056 ( 0.000 0.000 0.000) 0.000 3.114 ( 0.000 0.000 0.000) 0.000 3.118 ( 0.000 0.000 0.000) 0.000 3.119 ( 0.000 0.000 0.000) 0.000 3.150 ( 0.000 0.000 0.000) 0.000 3.152 ( 0.000 0.000 0.000) 0.000 3.174 ( 0.000 0.000 0.000) 0.000 3.194 ( 0.000 0.000 0.000) 0.000 3.204 ( 0.000 0.000 0.000) 0.000 3.242 ( 0.000 0.000 0.000) 0.000 3.301 ( 0.000 0.000 0.000) 0.000 3.423 ( 0.000 0.000 0.000) 0.000 3.425 ( 0.000 0.000 0.000) 0.000 3.580 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.875 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 3.893 ( 0.000 0.000 0.000) 0.000 3.904 ( 0.000 0.000 0.000) 0.000 3.937 ( 0.000 0.000 0.000) 0.000 3.979 ( 0.000 0.000 0.000) 0.000 3.990 ( 0.000 0.000 0.000) 0.000 3.991 ( 0.000 0.000 0.000) 0.000 4.402 ( 0.000 0.000 0.000) 0.000 4.423 ( 0.000 0.000 0.000) 0.000 4.432 ( 0.000 0.000 0.000) 0.000 4.446 ( 0.000 0.000 0.000) 0.000 5.029 ( 0.000 0.000 0.000) 0.000 5.035 ( 0.000 0.000 0.000) 0.000 5.063 ( 0.000 0.000 0.000) 0.000 5.065 ( 0.000 0.000 0.000) 0.000 6.689 ( 0.000 0.000 0.000) 0.000 6.700 ( 0.000 0.000 0.000) 0.000 6.703 ( 0.000 0.000 0.000) 0.000 6.705 ( 0.000 0.000 0.000) 0.000 6.877 ( 0.000 0.000 0.000) 0.000 6.893 ( 0.000 0.000 0.000) 0.000 6.962 ( 0.000 0.000 0.000) 0.000 7.042 ( 0.000 0.000 0.000) 0.000 7.051 ( 0.000 0.000 0.000) 0.000 7.106 ( 0.000 0.000 0.000) 0.000 7.107 ( 0.000 0.000 0.000) 0.000 7.119 ( 0.000 0.000 0.000) 0.000 7.350 ( 0.000 0.000 0.000) 0.000 7.353 ( 0.000 0.000 0.000) 0.000 7.362 ( 0.000 0.000 0.000) 0.000 7.374 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.183 ( 10.231 0.000 0.000) 10.231 0.206 ( 11.335 0.000 0.000) 11.335 0.347 ( -8.164 0.000 0.000) 8.164 0.360 ( 0.078 0.000 0.000) 0.078 0.463 ( 4.836 0.000 0.000) 4.836 0.474 ( 15.117 0.000 0.000) 15.117 0.574 ( -7.478 0.000 0.000) 7.478 0.734 ( 2.696 0.000 0.000) 2.696 0.760 ( -5.932 0.000 0.000) 5.932 0.762 ( 0.338 0.000 0.000) 0.338 0.766 ( 0.334 0.000 0.000) 0.334 0.823 ( 6.435 0.000 0.000) 6.435 0.830 ( -12.613 0.000 0.000) 12.613 0.879 ( 1.230 0.000 0.000) 1.230 0.911 ( -2.165 0.000 0.000) 2.165 0.914 ( 6.461 0.000 0.000) 6.461 0.929 ( -5.014 0.000 0.000) 5.014 1.023 ( -5.243 0.000 0.000) 5.243 1.041 ( 5.836 0.000 0.000) 5.836 1.073 ( 2.020 0.000 0.000) 2.020 1.089 ( 1.506 0.000 0.000) 1.506 1.154 ( -4.729 0.000 0.000) 4.729 1.217 ( 0.912 0.000 0.000) 0.912 1.238 ( -1.484 0.000 0.000) 1.484 1.282 ( 0.322 0.000 0.000) 0.322 1.293 ( -0.820 0.000 0.000) 0.820 1.295 ( -0.548 0.000 0.000) 0.548 1.307 ( -1.761 0.000 0.000) 1.761 1.327 ( 0.862 0.000 0.000) 0.862 1.338 ( -0.410 0.000 0.000) 0.410 1.419 ( 1.835 0.000 0.000) 1.835 1.451 ( -1.260 0.000 0.000) 1.260 1.482 ( 2.120 0.000 0.000) 2.120 1.496 ( 2.213 0.000 0.000) 2.213 1.514 ( -1.164 0.000 0.000) 1.164 1.530 ( -1.409 0.000 0.000) 1.409 1.570 ( -2.065 0.000 0.000) 2.065 1.576 ( -3.940 0.000 0.000) 3.940 1.652 ( 3.906 0.000 0.000) 3.906 1.696 ( 2.395 0.000 0.000) 2.395 1.701 ( 1.553 0.000 0.000) 1.553 1.715 ( 0.669 0.000 0.000) 0.669 1.718 ( -3.113 0.000 0.000) 3.113 1.739 ( -2.284 0.000 0.000) 2.284 1.763 ( 0.843 0.000 0.000) 0.843 1.764 ( 3.715 0.000 0.000) 3.715 1.784 ( 1.364 0.000 0.000) 1.364 1.785 ( -1.709 0.000 0.000) 1.709 1.817 ( -1.056 0.000 0.000) 1.056 1.831 ( -3.202 0.000 0.000) 3.202 1.851 ( 1.116 0.000 0.000) 1.116 1.867 ( -0.588 0.000 0.000) 0.588 1.935 ( 3.891 0.000 0.000) 3.891 2.001 ( -3.124 0.000 0.000) 3.124 2.039 ( 1.116 0.000 0.000) 1.116 2.065 ( -1.797 0.000 0.000) 1.797 2.073 ( 0.919 0.000 0.000) 0.919 2.079 ( 3.484 0.000 0.000) 3.484 2.091 ( -0.685 0.000 0.000) 0.685 2.093 ( -0.080 0.000 0.000) 0.080 2.107 ( -1.455 0.000 0.000) 1.455 2.132 ( 1.325 0.000 0.000) 1.325 2.136 ( 5.847 0.000 0.000) 5.847 2.142 ( -1.379 0.000 0.000) 1.379 2.146 ( -0.140 0.000 0.000) 0.140 2.176 ( 1.372 0.000 0.000) 1.372 2.240 ( -3.313 0.000 0.000) 3.313 2.263 ( -7.652 0.000 0.000) 7.652 2.301 ( 2.241 0.000 0.000) 2.241 2.340 ( -1.777 0.000 0.000) 1.777 2.351 ( 5.515 0.000 0.000) 5.515 2.375 ( 4.471 0.000 0.000) 4.471 2.430 ( -3.664 0.000 0.000) 3.664 2.448 ( 0.692 0.000 0.000) 0.692 2.466 ( -2.935 0.000 0.000) 2.935 2.468 ( 0.318 0.000 0.000) 0.318 2.470 ( -0.175 0.000 0.000) 0.175 2.471 ( -3.827 0.000 0.000) 3.827 2.476 ( 1.776 0.000 0.000) 1.776 2.516 ( -2.030 0.000 0.000) 2.030 2.528 ( 0.627 0.000 0.000) 0.627 2.551 ( -1.784 0.000 0.000) 1.784 2.551 ( 3.632 0.000 0.000) 3.632 2.599 ( -1.848 0.000 0.000) 1.848 2.641 ( 1.014 0.000 0.000) 1.014 2.644 ( 2.002 0.000 0.000) 2.002 2.659 ( 1.218 0.000 0.000) 1.218 2.664 ( 1.027 0.000 0.000) 1.027 2.673 ( 0.997 0.000 0.000) 0.997 2.708 ( -1.833 0.000 0.000) 1.833 2.780 ( 0.821 0.000 0.000) 0.821 2.804 ( -1.478 0.000 0.000) 1.478 2.835 ( 1.407 0.000 0.000) 1.407 2.869 ( -2.165 0.000 0.000) 2.165 2.973 ( 1.107 0.000 0.000) 1.107 3.002 ( -1.866 0.000 0.000) 1.866 3.011 ( 2.041 0.000 0.000) 2.041 3.043 ( -1.435 0.000 0.000) 1.435 3.120 ( 0.691 0.000 0.000) 0.691 3.136 ( 0.454 0.000 0.000) 0.454 3.137 ( -1.143 0.000 0.000) 1.143 3.140 ( 2.038 0.000 0.000) 2.038 3.145 ( -0.529 0.000 0.000) 0.529 3.176 ( -1.823 0.000 0.000) 1.823 3.187 ( 0.958 0.000 0.000) 0.958 3.200 ( -0.481 0.000 0.000) 0.481 3.320 ( 1.700 0.000 0.000) 1.700 3.347 ( -1.194 0.000 0.000) 1.194 3.424 ( 0.056 0.000 0.000) 0.056 3.425 ( -0.051 0.000 0.000) 0.051 3.586 ( 0.585 0.000 0.000) 0.585 3.597 ( -0.578 0.000 0.000) 0.578 3.874 ( -0.049 0.000 0.000) 0.049 3.875 ( -0.221 0.000 0.000) 0.221 3.898 ( 0.400 0.000 0.000) 0.400 3.903 ( -0.130 0.000 0.000) 0.130 3.973 ( 0.212 0.000 0.000) 0.212 3.977 ( -0.210 0.000 0.000) 0.210 3.990 ( 0.005 0.000 0.000) 0.005 3.991 ( -0.018 0.000 0.000) 0.018 4.405 ( 0.298 0.000 0.000) 0.298 4.413 ( -0.619 0.000 0.000) 0.619 4.447 ( 1.123 0.000 0.000) 1.123 4.465 ( -0.799 0.000 0.000) 0.799 5.034 ( 0.014 0.000 0.000) 0.014 5.035 ( -0.026 0.000 0.000) 0.026 5.064 ( 0.042 0.000 0.000) 0.042 5.064 ( -0.031 0.000 0.000) 0.031 6.692 ( 0.286 0.000 0.000) 0.286 6.697 ( -0.288 0.000 0.000) 0.288 6.706 ( 0.106 0.000 0.000) 0.106 6.708 ( -0.111 0.000 0.000) 0.111 6.881 ( 0.418 0.000 0.000) 0.418 6.889 ( -0.399 0.000 0.000) 0.399 7.044 ( 0.230 0.000 0.000) 0.230 7.048 ( -0.231 0.000 0.000) 0.231 7.106 ( 0.031 0.000 0.000) 0.031 7.107 ( -0.039 0.000 0.000) 0.039 7.110 ( 0.319 0.000 0.000) 0.319 7.116 ( -0.318 0.000 0.000) 0.318 7.350 ( 0.040 0.000 0.000) 0.040 7.352 ( -0.115 0.000 0.000) 0.115 7.367 ( 0.293 0.000 0.000) 0.293 7.372 ( -0.224 0.000 0.000) 0.224 ======================= Grid point 3 (3/24) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.217 ( 0.000 12.005 0.000) 12.005 0.225 ( 0.000 12.209 0.000) 12.209 0.416 ( 0.000 21.645 0.000) 21.645 0.484 ( 0.000 6.040 0.000) 6.040 0.506 ( 0.000 2.457 0.000) 2.457 0.552 ( 0.000 10.518 0.000) 10.518 0.708 ( 0.000 -3.378 0.000) 3.378 0.710 ( 0.000 0.631 0.000) 0.631 0.715 ( 0.000 -2.762 0.000) 2.762 0.717 ( 0.000 1.856 0.000) 1.856 0.753 ( 0.000 -2.642 0.000) 2.642 0.813 ( 0.000 2.152 0.000) 2.152 0.828 ( 0.000 0.860 0.000) 0.860 0.830 ( 0.000 -2.705 0.000) 2.705 0.894 ( 0.000 -6.028 0.000) 6.028 0.921 ( 0.000 -2.186 0.000) 2.186 1.003 ( 0.000 2.645 0.000) 2.645 1.022 ( 0.000 1.393 0.000) 1.393 1.061 ( 0.000 -1.814 0.000) 1.814 1.065 ( 0.000 4.259 0.000) 4.259 1.086 ( 0.000 -0.588 0.000) 0.588 1.159 ( 0.000 -3.257 0.000) 3.257 1.216 ( 0.000 1.008 0.000) 1.008 1.243 ( 0.000 -1.801 0.000) 1.801 1.282 ( 0.000 -3.215 0.000) 3.215 1.285 ( 0.000 -2.800 0.000) 2.800 1.294 ( 0.000 -1.218 0.000) 1.218 1.333 ( 0.000 -0.826 0.000) 0.826 1.352 ( 0.000 -2.113 0.000) 2.113 1.365 ( 0.000 2.866 0.000) 2.866 1.442 ( 0.000 -1.833 0.000) 1.833 1.460 ( 0.000 0.068 0.000) 0.068 1.471 ( 0.000 -0.228 0.000) 0.228 1.509 ( 0.000 3.279 0.000) 3.279 1.523 ( 0.000 -1.020 0.000) 1.020 1.574 ( 0.000 2.964 0.000) 2.964 1.599 ( 0.000 -2.082 0.000) 2.082 1.601 ( 0.000 -0.056 0.000) 0.056 1.615 ( 0.000 -3.748 0.000) 3.748 1.659 ( 0.000 -1.143 0.000) 1.143 1.667 ( 0.000 0.490 0.000) 0.490 1.705 ( 0.000 1.030 0.000) 1.030 1.705 ( 0.000 1.097 0.000) 1.097 1.747 ( 0.000 -1.975 0.000) 1.975 1.752 ( 0.000 0.623 0.000) 0.623 1.792 ( 0.000 1.200 0.000) 1.200 1.813 ( 0.000 -1.019 0.000) 1.019 1.813 ( 0.000 3.732 0.000) 3.732 1.825 ( 0.000 -0.517 0.000) 0.517 1.828 ( 0.000 2.563 0.000) 2.563 1.881 ( 0.000 3.154 0.000) 3.154 1.884 ( 0.000 -0.737 0.000) 0.737 1.910 ( 0.000 2.964 0.000) 2.964 2.014 ( 0.000 -2.972 0.000) 2.972 2.019 ( 0.000 -0.666 0.000) 0.666 2.025 ( 0.000 -1.105 0.000) 1.105 2.046 ( 0.000 -1.211 0.000) 1.211 2.048 ( 0.000 1.308 0.000) 1.308 2.064 ( 0.000 -1.518 0.000) 1.518 2.093 ( 0.000 -1.056 0.000) 1.056 2.095 ( 0.000 0.052 0.000) 0.052 2.122 ( 0.000 -1.075 0.000) 1.075 2.156 ( 0.000 1.068 0.000) 1.068 2.156 ( 0.000 1.645 0.000) 1.645 2.156 ( 0.000 2.002 0.000) 2.002 2.218 ( 0.000 -2.862 0.000) 2.862 2.249 ( 0.000 1.111 0.000) 1.111 2.264 ( 0.000 -0.864 0.000) 0.864 2.294 ( 0.000 -3.158 0.000) 3.158 2.304 ( 0.000 0.377 0.000) 0.377 2.346 ( 0.000 2.356 0.000) 2.356 2.380 ( 0.000 1.143 0.000) 1.143 2.408 ( 0.000 -3.723 0.000) 3.723 2.422 ( 0.000 -1.257 0.000) 1.257 2.451 ( 0.000 0.168 0.000) 0.168 2.465 ( 0.000 -0.530 0.000) 0.530 2.466 ( 0.000 -0.451 0.000) 0.451 2.469 ( 0.000 1.914 0.000) 1.914 2.511 ( 0.000 -2.172 0.000) 2.172 2.515 ( 0.000 0.839 0.000) 0.839 2.524 ( 0.000 0.107 0.000) 0.107 2.543 ( 0.000 0.258 0.000) 0.258 2.588 ( 0.000 -0.686 0.000) 0.686 2.597 ( 0.000 -2.493 0.000) 2.493 2.610 ( 0.000 2.714 0.000) 2.714 2.638 ( 0.000 0.200 0.000) 0.200 2.659 ( 0.000 3.069 0.000) 3.069 2.677 ( 0.000 0.393 0.000) 0.393 2.720 ( 0.000 1.826 0.000) 1.826 2.734 ( 0.000 0.555 0.000) 0.555 2.755 ( 0.000 1.491 0.000) 1.491 2.807 ( 0.000 -1.171 0.000) 1.171 2.845 ( 0.000 2.260 0.000) 2.260 2.871 ( 0.000 -1.037 0.000) 1.037 2.943 ( 0.000 -1.474 0.000) 1.474 2.998 ( 0.000 0.676 0.000) 0.676 3.028 ( 0.000 -2.752 0.000) 2.752 3.029 ( 0.000 0.901 0.000) 0.901 3.059 ( 0.000 -2.939 0.000) 2.939 3.117 ( 0.000 0.005 0.000) 0.005 3.129 ( 0.000 -1.673 0.000) 1.673 3.157 ( 0.000 -0.156 0.000) 0.156 3.159 ( 0.000 0.825 0.000) 0.825 3.186 ( 0.000 -0.033 0.000) 0.033 3.192 ( 0.000 0.748 0.000) 0.748 3.222 ( 0.000 -1.008 0.000) 1.008 3.232 ( 0.000 -4.553 0.000) 4.553 3.237 ( 0.000 -0.062 0.000) 0.062 3.457 ( 0.000 2.906 0.000) 2.906 3.479 ( 0.000 3.969 0.000) 3.969 3.593 ( 0.000 -1.175 0.000) 1.175 3.601 ( 0.000 -0.368 0.000) 0.368 3.889 ( 0.000 1.325 0.000) 1.325 3.890 ( 0.000 -0.097 0.000) 0.097 3.908 ( 0.000 0.398 0.000) 0.398 3.947 ( 0.000 0.977 0.000) 0.977 3.949 ( 0.000 -1.692 0.000) 1.692 3.975 ( 0.000 -0.378 0.000) 0.378 3.986 ( 0.000 -0.424 0.000) 0.424 3.991 ( 0.000 -0.152 0.000) 0.152 4.411 ( 0.000 0.845 0.000) 0.845 4.414 ( 0.000 -0.698 0.000) 0.698 4.427 ( 0.000 -0.478 0.000) 0.478 4.445 ( 0.000 -0.154 0.000) 0.154 5.033 ( 0.000 0.454 0.000) 0.454 5.039 ( 0.000 0.384 0.000) 0.384 5.062 ( 0.000 -0.188 0.000) 0.188 5.062 ( 0.000 -0.279 0.000) 0.279 6.691 ( 0.000 0.205 0.000) 0.205 6.702 ( 0.000 0.160 0.000) 0.160 6.703 ( 0.000 -0.064 0.000) 0.064 6.705 ( 0.000 0.081 0.000) 0.081 6.883 ( 0.000 0.646 0.000) 0.646 6.897 ( 0.000 0.493 0.000) 0.493 6.950 ( 0.000 -1.162 0.000) 1.162 7.003 ( 0.000 -3.428 0.000) 3.428 7.119 ( 0.000 1.257 0.000) 1.257 7.129 ( 0.000 0.950 0.000) 0.950 7.138 ( 0.000 1.802 0.000) 1.802 7.207 ( 0.000 -1.066 0.000) 1.066 7.352 ( 0.000 0.229 0.000) 0.229 7.354 ( 0.000 0.089 0.000) 0.089 7.361 ( 0.000 -0.091 0.000) 0.091 7.372 ( 0.000 -0.266 0.000) 0.266 ======================= Grid point 4 (4/24) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.292 ( 6.184 7.872 0.000) 10.010 0.319 ( 6.146 7.117 0.000) 9.404 0.439 ( -4.190 6.746 0.000) 7.942 0.474 ( -6.351 10.382 0.000) 12.171 0.479 ( 5.412 8.357 0.000) 9.956 0.587 ( -7.009 1.752 0.000) 7.225 0.618 ( 13.119 10.852 0.000) 17.026 0.713 ( 0.860 -2.753 0.000) 2.884 0.731 ( -1.094 -3.364 0.000) 3.537 0.780 ( 1.656 -0.329 0.000) 1.688 0.786 ( 1.214 2.201 0.000) 2.514 0.799 ( 0.825 -3.232 0.000) 3.336 0.851 ( 2.501 1.022 0.000) 2.702 0.883 ( -1.882 0.241 0.000) 1.897 0.883 ( -2.544 -2.848 0.000) 3.819 0.894 ( -1.842 -0.927 0.000) 2.062 0.925 ( -2.650 4.018 0.000) 4.813 0.988 ( -2.840 -2.240 0.000) 3.616 1.082 ( 1.910 0.791 0.000) 2.067 1.087 ( 0.685 0.105 0.000) 0.693 1.091 ( 1.731 0.069 0.000) 1.732 1.145 ( -2.051 -0.931 0.000) 2.253 1.210 ( -0.578 0.414 0.000) 0.711 1.215 ( -1.805 -1.072 0.000) 2.099 1.266 ( -0.893 -2.430 0.000) 2.589 1.269 ( -1.299 -2.457 0.000) 2.780 1.303 ( 0.551 -1.353 0.000) 1.461 1.316 ( -0.898 -1.173 0.000) 1.477 1.345 ( -0.619 0.432 0.000) 0.755 1.351 ( -1.018 1.704 0.000) 1.985 1.450 ( 0.328 0.110 0.000) 0.346 1.456 ( -0.439 0.499 0.000) 0.665 1.479 ( 0.800 2.762 0.000) 2.876 1.493 ( 0.904 0.371 0.000) 0.977 1.521 ( 0.037 -0.963 0.000) 0.964 1.535 ( -0.141 0.413 0.000) 0.437 1.565 ( -4.382 -0.079 0.000) 4.383 1.569 ( -2.107 0.666 0.000) 2.210 1.640 ( 3.249 -1.603 0.000) 3.623 1.678 ( 0.379 -3.216 0.000) 3.238 1.701 ( 1.451 0.328 0.000) 1.488 1.709 ( -1.360 -0.574 0.000) 1.476 1.712 ( 2.042 0.300 0.000) 2.064 1.733 ( -0.220 -2.118 0.000) 2.130 1.745 ( -1.181 0.143 0.000) 1.190 1.774 ( 0.285 1.634 0.000) 1.659 1.782 ( -3.164 -0.597 0.000) 3.219 1.805 ( -1.739 0.482 0.000) 1.805 1.829 ( 0.838 2.715 0.000) 2.841 1.833 ( 0.518 2.436 0.000) 2.490 1.897 ( 1.725 2.846 0.000) 3.328 1.911 ( -0.015 2.573 0.000) 2.573 1.934 ( 3.477 -0.228 0.000) 3.485 1.992 ( -2.853 -0.671 0.000) 2.930 2.026 ( 1.296 -2.348 0.000) 2.682 2.041 ( 0.125 -2.878 0.000) 2.880 2.047 ( 0.853 -0.371 0.000) 0.930 2.053 ( 0.236 0.039 0.000) 0.239 2.075 ( 0.896 -0.626 0.000) 1.093 2.085 ( -0.612 -0.886 0.000) 1.077 2.110 ( -0.784 -0.296 0.000) 0.838 2.118 ( -0.605 -1.918 0.000) 2.011 2.150 ( 0.561 1.265 0.000) 1.384 2.162 ( 0.278 2.261 0.000) 2.278 2.164 ( 3.665 1.283 0.000) 3.884 2.213 ( 1.185 1.908 0.000) 2.246 2.238 ( -3.034 -0.413 0.000) 3.062 2.264 ( -4.035 -0.460 0.000) 4.061 2.316 ( 4.622 -2.776 0.000) 5.392 2.328 ( 2.289 2.068 0.000) 3.085 2.364 ( -2.148 0.973 0.000) 2.358 2.367 ( 2.413 -0.614 0.000) 2.489 2.386 ( -2.930 -2.153 0.000) 3.636 2.411 ( -1.639 -3.559 0.000) 3.919 2.427 ( 0.749 -0.942 0.000) 1.204 2.453 ( -2.108 0.313 0.000) 2.131 2.471 ( 0.658 -0.173 0.000) 0.680 2.477 ( -0.348 0.362 0.000) 0.502 2.490 ( -1.352 -1.651 0.000) 2.134 2.494 ( -1.503 0.310 0.000) 1.534 2.527 ( 1.515 0.096 0.000) 1.519 2.546 ( -0.274 0.697 0.000) 0.749 2.595 ( -0.119 -2.244 0.000) 2.247 2.597 ( -0.322 -1.057 0.000) 1.105 2.619 ( 1.876 2.367 0.000) 3.020 2.648 ( -1.109 2.570 0.000) 2.799 2.673 ( 1.543 1.065 0.000) 1.875 2.679 ( 2.543 0.593 0.000) 2.612 2.734 ( 1.165 1.882 0.000) 2.213 2.756 ( 1.392 2.531 0.000) 2.889 2.796 ( -1.088 -0.825 0.000) 1.365 2.803 ( 0.977 2.634 0.000) 2.810 2.832 ( -2.579 -2.934 0.000) 3.906 2.840 ( -0.581 1.243 0.000) 1.372 2.961 ( 1.864 -1.395 0.000) 2.328 3.000 ( -2.239 -0.959 0.000) 2.435 3.002 ( 1.199 0.106 0.000) 1.204 3.026 ( -1.007 -0.759 0.000) 1.261 3.080 ( 1.573 -2.467 0.000) 2.926 3.109 ( -1.689 -1.737 0.000) 2.422 3.126 ( 1.538 -0.755 0.000) 1.713 3.154 ( -1.067 -1.045 0.000) 1.493 3.168 ( 0.522 0.872 0.000) 1.016 3.176 ( -0.575 0.797 0.000) 0.983 3.198 ( 0.698 0.588 0.000) 0.913 3.212 ( -0.771 0.485 0.000) 0.911 3.242 ( 0.637 -4.634 0.000) 4.678 3.245 ( 0.276 -3.890 0.000) 3.900 3.469 ( 0.834 2.806 0.000) 2.927 3.478 ( -0.207 3.585 0.000) 3.591 3.594 ( 0.126 -0.496 0.000) 0.512 3.598 ( -0.314 -0.305 0.000) 0.438 3.890 ( 0.148 1.291 0.000) 1.300 3.892 ( 0.066 0.303 0.000) 0.310 3.907 ( -0.043 0.457 0.000) 0.459 3.914 ( -1.234 1.283 0.000) 1.780 3.971 ( 0.669 -0.477 0.000) 0.822 3.975 ( 0.006 -0.187 0.000) 0.187 3.985 ( -0.127 -0.547 0.000) 0.562 3.986 ( -0.324 -0.256 0.000) 0.413 4.404 ( -0.159 0.380 0.000) 0.412 4.407 ( -0.427 -0.317 0.000) 0.532 4.439 ( 0.898 -0.738 0.000) 1.163 4.450 ( -0.157 -0.849 0.000) 0.864 5.036 ( 0.197 0.312 0.000) 0.368 5.038 ( -0.070 0.363 0.000) 0.370 5.062 ( 0.018 -0.211 0.000) 0.212 5.062 ( -0.008 -0.256 0.000) 0.256 6.694 ( 0.287 0.210 0.000) 0.355 6.699 ( -0.268 0.191 0.000) 0.329 6.706 ( 0.132 -0.130 0.000) 0.185 6.706 ( 0.043 0.025 0.000) 0.050 6.886 ( 0.364 0.603 0.000) 0.704 6.893 ( -0.358 0.524 0.000) 0.635 6.972 ( 1.718 -2.993 0.000) 3.451 6.995 ( -0.876 -3.475 0.000) 3.583 7.122 ( 0.235 1.161 0.000) 1.185 7.126 ( -0.267 1.010 0.000) 1.044 7.145 ( 0.871 1.921 0.000) 2.109 7.172 ( -2.356 1.588 0.000) 2.842 7.352 ( 0.015 0.205 0.000) 0.205 7.353 ( -0.073 0.138 0.000) 0.156 7.365 ( 0.316 -0.204 0.000) 0.376 7.370 ( -0.213 -0.249 0.000) 0.327 ======================= Grid point 6 (5/24) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( 0.000 10.913 0.000) 10.913 0.436 ( 0.000 10.740 0.000) 10.740 0.549 ( 0.000 0.480 0.000) 0.480 0.593 ( 0.000 4.713 0.000) 4.713 0.606 ( 0.000 -7.623 0.000) 7.623 0.658 ( 0.000 -5.186 0.000) 5.186 0.669 ( 0.000 -0.595 0.000) 0.595 0.671 ( 0.000 -1.579 0.000) 1.579 0.728 ( 0.000 4.254 0.000) 4.254 0.737 ( 0.000 0.186 0.000) 0.186 0.770 ( 0.000 11.896 0.000) 11.896 0.783 ( 0.000 -2.399 0.000) 2.399 0.787 ( 0.000 -1.586 0.000) 1.586 0.880 ( 0.000 6.179 0.000) 6.179 0.921 ( 0.000 3.419 0.000) 3.419 0.947 ( 0.000 10.022 0.000) 10.022 0.985 ( 0.000 -7.251 0.000) 7.251 1.000 ( 0.000 -5.106 0.000) 5.106 1.020 ( 0.000 -5.648 0.000) 5.648 1.088 ( 0.000 5.992 0.000) 5.992 1.110 ( 0.000 -3.619 0.000) 3.619 1.123 ( 0.000 1.759 0.000) 1.759 1.151 ( 0.000 -5.403 0.000) 5.403 1.206 ( 0.000 -6.018 0.000) 6.018 1.246 ( 0.000 2.258 0.000) 2.258 1.248 ( 0.000 -0.297 0.000) 0.297 1.264 ( 0.000 -1.779 0.000) 1.779 1.295 ( 0.000 -2.895 0.000) 2.895 1.355 ( 0.000 2.007 0.000) 2.007 1.400 ( 0.000 -2.577 0.000) 2.577 1.440 ( 0.000 4.827 0.000) 4.827 1.461 ( 0.000 0.188 0.000) 0.188 1.463 ( 0.000 -0.415 0.000) 0.415 1.526 ( 0.000 1.236 0.000) 1.236 1.531 ( 0.000 -4.804 0.000) 4.804 1.549 ( 0.000 0.214 0.000) 0.214 1.568 ( 0.000 -0.171 0.000) 0.171 1.589 ( 0.000 -1.172 0.000) 1.172 1.627 ( 0.000 2.457 0.000) 2.457 1.654 ( 0.000 -0.494 0.000) 0.494 1.678 ( 0.000 0.886 0.000) 0.886 1.704 ( 0.000 -2.049 0.000) 2.049 1.733 ( 0.000 2.130 0.000) 2.130 1.734 ( 0.000 1.909 0.000) 1.909 1.778 ( 0.000 -2.651 0.000) 2.651 1.779 ( 0.000 2.126 0.000) 2.126 1.783 ( 0.000 -3.265 0.000) 3.265 1.802 ( 0.000 -0.122 0.000) 0.122 1.861 ( 0.000 0.807 0.000) 0.807 1.869 ( 0.000 -0.575 0.000) 0.575 1.886 ( 0.000 3.929 0.000) 3.929 1.943 ( 0.000 -1.564 0.000) 1.564 1.951 ( 0.000 3.834 0.000) 3.834 1.982 ( 0.000 -0.508 0.000) 0.508 2.021 ( 0.000 0.813 0.000) 0.813 2.036 ( 0.000 1.988 0.000) 1.988 2.038 ( 0.000 -0.850 0.000) 0.850 2.052 ( 0.000 1.987 0.000) 1.987 2.066 ( 0.000 -2.937 0.000) 2.937 2.075 ( 0.000 0.990 0.000) 0.990 2.089 ( 0.000 2.794 0.000) 2.794 2.095 ( 0.000 -1.847 0.000) 1.847 2.146 ( 0.000 -3.008 0.000) 3.008 2.155 ( 0.000 -3.736 0.000) 3.736 2.178 ( 0.000 1.006 0.000) 1.006 2.185 ( 0.000 0.119 0.000) 0.119 2.236 ( 0.000 -0.597 0.000) 0.597 2.250 ( 0.000 -1.598 0.000) 1.598 2.273 ( 0.000 1.025 0.000) 1.025 2.288 ( 0.000 -1.070 0.000) 1.070 2.378 ( 0.000 0.579 0.000) 0.579 2.394 ( 0.000 -0.101 0.000) 0.101 2.403 ( 0.000 2.268 0.000) 2.268 2.413 ( 0.000 0.192 0.000) 0.192 2.440 ( 0.000 -0.263 0.000) 0.263 2.452 ( 0.000 -0.997 0.000) 0.997 2.461 ( 0.000 0.126 0.000) 0.126 2.493 ( 0.000 1.197 0.000) 1.197 2.496 ( 0.000 -3.592 0.000) 3.592 2.520 ( 0.000 2.575 0.000) 2.575 2.526 ( 0.000 0.359 0.000) 0.359 2.529 ( 0.000 0.713 0.000) 0.713 2.543 ( 0.000 -3.285 0.000) 3.285 2.567 ( 0.000 -1.721 0.000) 1.721 2.646 ( 0.000 1.309 0.000) 1.309 2.669 ( 0.000 -1.219 0.000) 1.219 2.678 ( 0.000 3.073 0.000) 3.073 2.711 ( 0.000 1.424 0.000) 1.424 2.733 ( 0.000 0.181 0.000) 0.181 2.761 ( 0.000 1.983 0.000) 1.983 2.773 ( 0.000 -2.461 0.000) 2.461 2.775 ( 0.000 0.443 0.000) 0.443 2.875 ( 0.000 1.406 0.000) 1.406 2.900 ( 0.000 3.517 0.000) 3.517 2.909 ( 0.000 -2.076 0.000) 2.076 2.967 ( 0.000 -3.721 0.000) 3.721 3.003 ( 0.000 0.110 0.000) 0.110 3.016 ( 0.000 -1.594 0.000) 1.594 3.056 ( 0.000 1.960 0.000) 1.960 3.094 ( 0.000 -2.103 0.000) 2.103 3.122 ( 0.000 0.632 0.000) 0.632 3.143 ( 0.000 -1.550 0.000) 1.550 3.145 ( 0.000 -0.412 0.000) 0.412 3.157 ( 0.000 -2.049 0.000) 2.049 3.201 ( 0.000 1.026 0.000) 1.026 3.212 ( 0.000 -0.017 0.000) 0.017 3.227 ( 0.000 0.743 0.000) 0.743 3.235 ( 0.000 -0.190 0.000) 0.190 3.513 ( 0.000 3.033 0.000) 3.033 3.542 ( 0.000 2.862 0.000) 2.862 3.562 ( 0.000 -2.246 0.000) 2.246 3.583 ( 0.000 -1.654 0.000) 1.654 3.895 ( 0.000 0.720 0.000) 0.720 3.911 ( 0.000 0.784 0.000) 0.784 3.915 ( 0.000 0.232 0.000) 0.232 3.917 ( 0.000 -1.618 0.000) 1.618 3.967 ( 0.000 1.057 0.000) 1.057 3.970 ( 0.000 -0.005 0.000) 0.005 3.976 ( 0.000 -0.584 0.000) 0.584 3.983 ( 0.000 -0.729 0.000) 0.729 4.408 ( 0.000 0.107 0.000) 0.107 4.416 ( 0.000 -0.668 0.000) 0.668 4.427 ( 0.000 0.868 0.000) 0.868 4.440 ( 0.000 -0.470 0.000) 0.470 5.043 ( 0.000 0.646 0.000) 0.646 5.048 ( 0.000 0.523 0.000) 0.523 5.055 ( 0.000 -0.538 0.000) 0.538 5.056 ( 0.000 -0.401 0.000) 0.401 6.696 ( 0.000 0.284 0.000) 0.284 6.700 ( 0.000 -0.196 0.000) 0.196 6.705 ( 0.000 0.160 0.000) 0.160 6.707 ( 0.000 0.009 0.000) 0.009 6.900 ( 0.000 1.197 0.000) 1.197 6.913 ( 0.000 1.344 0.000) 1.344 6.925 ( 0.000 -1.471 0.000) 1.471 6.947 ( 0.000 -2.501 0.000) 2.501 7.147 ( 0.000 0.871 0.000) 0.871 7.148 ( 0.000 1.787 0.000) 1.787 7.155 ( 0.000 0.135 0.000) 0.135 7.181 ( 0.000 -1.713 0.000) 1.713 7.356 ( 0.000 0.139 0.000) 0.139 7.358 ( 0.000 0.384 0.000) 0.384 7.359 ( 0.000 -0.141 0.000) 0.141 7.365 ( 0.000 -0.407 0.000) 0.407 ======================= Grid point 7 (6/24) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 1.425 8.021 0.000) 8.147 0.450 ( 1.129 8.915 0.000) 8.986 0.558 ( 0.597 7.344 0.000) 7.368 0.597 ( 1.248 -6.648 0.000) 6.764 0.600 ( -3.798 4.649 0.000) 6.003 0.608 ( -0.172 -7.999 0.000) 8.001 0.679 ( 1.217 4.291 0.000) 4.460 0.692 ( -0.537 0.797 0.000) 0.961 0.705 ( -1.633 -2.319 0.000) 2.836 0.705 ( -1.048 1.370 0.000) 1.725 0.816 ( 2.264 -4.836 0.000) 5.340 0.823 ( 1.825 -4.669 0.000) 5.013 0.842 ( 6.939 9.489 0.000) 11.755 0.893 ( 0.516 5.399 0.000) 5.424 0.926 ( 0.838 4.914 0.000) 4.985 0.943 ( -0.005 6.533 0.000) 6.533 0.959 ( -1.528 -2.559 0.000) 2.980 0.997 ( -2.803 0.076 0.000) 2.804 1.032 ( 0.667 -4.561 0.000) 4.609 1.052 ( -3.287 -1.407 0.000) 3.576 1.111 ( 2.263 2.469 0.000) 3.349 1.138 ( -0.337 -0.384 0.000) 0.511 1.163 ( 1.709 -4.511 0.000) 4.824 1.194 ( -1.302 -4.602 0.000) 4.783 1.239 ( -0.769 0.158 0.000) 0.785 1.240 ( -0.850 1.137 0.000) 1.419 1.263 ( 0.119 -2.255 0.000) 2.258 1.276 ( -1.394 -2.450 0.000) 2.819 1.363 ( 1.084 2.118 0.000) 2.380 1.401 ( -2.912 3.485 0.000) 4.542 1.412 ( 1.850 -2.799 0.000) 3.355 1.452 ( -1.672 -1.412 0.000) 2.189 1.502 ( 2.474 0.329 0.000) 2.496 1.517 ( -0.532 -1.658 0.000) 1.741 1.522 ( -0.427 1.148 0.000) 1.225 1.533 ( -1.441 1.252 0.000) 1.909 1.579 ( -0.065 0.215 0.000) 0.224 1.583 ( -1.832 2.268 0.000) 2.916 1.600 ( 1.364 -2.063 0.000) 2.473 1.631 ( -2.371 -2.479 0.000) 3.430 1.698 ( 0.628 -0.204 0.000) 0.660 1.702 ( 2.110 -0.602 0.000) 2.194 1.720 ( -1.575 1.705 0.000) 2.321 1.739 ( 0.706 1.724 0.000) 1.863 1.748 ( -2.018 -0.347 0.000) 2.048 1.764 ( -1.927 -0.296 0.000) 1.950 1.782 ( -0.221 -2.756 0.000) 2.765 1.783 ( -1.109 -1.187 0.000) 1.624 1.872 ( 0.578 1.760 0.000) 1.852 1.879 ( -0.520 2.994 0.000) 3.039 1.902 ( 2.202 -1.727 0.000) 2.798 1.929 ( -1.040 -2.026 0.000) 2.277 1.972 ( 2.018 3.950 0.000) 4.436 2.008 ( 1.777 0.324 0.000) 1.806 2.009 ( -1.978 2.256 0.000) 3.000 2.024 ( -0.357 0.757 0.000) 0.837 2.049 ( 1.052 -1.073 0.000) 1.502 2.059 ( -0.096 0.976 0.000) 0.980 2.064 ( -0.187 -1.797 0.000) 1.807 2.070 ( -0.203 0.208 0.000) 0.291 2.102 ( 0.439 0.413 0.000) 0.603 2.106 ( 0.813 2.196 0.000) 2.342 2.154 ( 1.387 -1.831 0.000) 2.297 2.166 ( 0.619 -3.265 0.000) 3.323 2.189 ( 1.685 1.578 0.000) 2.308 2.213 ( 2.054 -1.142 0.000) 2.350 2.224 ( -1.522 0.017 0.000) 1.522 2.242 ( -1.124 -1.477 0.000) 1.856 2.288 ( 2.209 0.133 0.000) 2.213 2.314 ( 2.142 -2.350 0.000) 3.179 2.340 ( -3.262 0.117 0.000) 3.264 2.361 ( -3.282 -1.838 0.000) 3.761 2.407 ( 0.903 3.861 0.000) 3.965 2.428 ( 1.886 0.725 0.000) 2.020 2.430 ( -1.059 3.012 0.000) 3.193 2.458 ( 0.531 -0.761 0.000) 0.928 2.460 ( -0.124 -0.026 0.000) 0.126 2.489 ( -2.760 -0.312 0.000) 2.777 2.499 ( 0.656 2.445 0.000) 2.531 2.502 ( -1.620 -0.673 0.000) 1.754 2.502 ( -0.189 -4.441 0.000) 4.445 2.515 ( -1.000 1.634 0.000) 1.916 2.553 ( 0.858 -2.803 0.000) 2.932 2.565 ( -0.583 -2.339 0.000) 2.411 2.664 ( 1.788 1.886 0.000) 2.599 2.684 ( 1.766 -0.191 0.000) 1.777 2.687 ( -0.059 2.033 0.000) 2.034 2.705 ( -0.547 1.112 0.000) 1.240 2.746 ( 1.950 0.268 0.000) 1.969 2.772 ( 0.126 0.276 0.000) 0.303 2.772 ( -0.014 -1.804 0.000) 1.804 2.784 ( -0.542 -1.417 0.000) 1.517 2.870 ( 0.416 3.502 0.000) 3.527 2.890 ( -1.135 3.554 0.000) 3.731 2.926 ( 1.592 -2.538 0.000) 2.996 2.954 ( -1.388 -3.330 0.000) 3.608 3.014 ( 1.365 0.999 0.000) 1.692 3.040 ( 2.074 -1.874 0.000) 2.795 3.041 ( -1.468 1.721 0.000) 2.262 3.075 ( -1.819 -1.893 0.000) 2.626 3.122 ( 0.384 0.447 0.000) 0.590 3.137 ( -0.933 -0.355 0.000) 0.998 3.144 ( 0.221 -1.961 0.000) 1.973 3.152 ( -0.530 -2.045 0.000) 2.113 3.209 ( 0.772 0.909 0.000) 1.192 3.218 ( 0.603 -0.028 0.000) 0.603 3.222 ( -0.567 0.757 0.000) 0.946 3.229 ( -0.606 -0.025 0.000) 0.606 3.522 ( 0.841 2.857 0.000) 2.978 3.536 ( -0.641 2.811 0.000) 2.883 3.568 ( 0.609 -2.090 0.000) 2.177 3.579 ( -0.495 -1.790 0.000) 1.857 3.900 ( 0.490 0.707 0.000) 0.860 3.908 ( -0.321 0.717 0.000) 0.785 3.915 ( 0.041 0.103 0.000) 0.111 3.916 ( -0.088 -0.812 0.000) 0.817 3.969 ( 0.239 0.448 0.000) 0.507 3.972 ( 0.098 -0.104 0.000) 0.143 3.975 ( -0.072 -0.431 0.000) 0.437 3.979 ( -0.376 -0.540 0.000) 0.658 4.409 ( 0.283 0.566 0.000) 0.633 4.419 ( -0.722 1.001 0.000) 1.235 4.424 ( 0.710 -0.905 0.000) 1.150 4.436 ( -0.529 -0.839 0.000) 0.992 5.045 ( 0.131 0.584 0.000) 0.599 5.047 ( -0.080 0.534 0.000) 0.540 5.055 ( 0.052 -0.496 0.000) 0.499 5.056 ( -0.034 -0.429 0.000) 0.431 6.699 ( 0.275 0.279 0.000) 0.392 6.703 ( 0.225 -0.188 0.000) 0.293 6.703 ( -0.207 0.216 0.000) 0.299 6.706 ( -0.089 -0.067 0.000) 0.112 6.903 ( 0.331 1.229 0.000) 1.273 6.909 ( -0.342 1.303 0.000) 1.347 6.931 ( 0.618 -1.826 0.000) 1.928 6.942 ( -0.568 -2.327 0.000) 2.396 7.147 ( -0.018 1.078 0.000) 1.078 7.147 ( -0.066 1.528 0.000) 1.529 7.160 ( 0.511 -0.156 0.000) 0.534 7.172 ( -0.808 -1.011 0.000) 1.294 7.357 ( 0.038 0.227 0.000) 0.230 7.357 ( -0.056 0.342 0.000) 0.346 7.361 ( 0.188 -0.245 0.000) 0.309 7.364 ( -0.149 -0.365 0.000) 0.394 ======================= Grid point 15 (7/24) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.247 ( 0.000 0.000 11.641) 11.641 0.247 ( 0.000 0.000 11.163) 11.163 0.386 ( 0.000 0.000 -1.148) 1.148 0.455 ( 0.000 0.000 19.674) 19.674 0.459 ( 0.000 0.000 2.549) 2.549 0.655 ( 0.000 0.000 11.869) 11.869 0.666 ( 0.000 0.000 -0.763) 0.763 0.671 ( 0.000 0.000 -0.608) 0.608 0.771 ( 0.000 0.000 1.903) 1.903 0.801 ( 0.000 0.000 4.670) 4.670 0.825 ( 0.000 0.000 4.773) 4.773 0.879 ( 0.000 0.000 2.475) 2.475 0.896 ( 0.000 0.000 3.368) 3.368 0.902 ( 0.000 0.000 -3.366) 3.366 0.986 ( 0.000 0.000 -1.388) 1.388 0.991 ( 0.000 0.000 2.455) 2.455 1.012 ( 0.000 0.000 3.289) 3.289 1.054 ( 0.000 0.000 -0.524) 0.524 1.065 ( 0.000 0.000 -1.321) 1.321 1.077 ( 0.000 0.000 4.736) 4.736 1.149 ( 0.000 0.000 3.120) 3.120 1.172 ( 0.000 0.000 -1.958) 1.958 1.211 ( 0.000 0.000 0.778) 0.778 1.242 ( 0.000 0.000 -0.550) 0.550 1.244 ( 0.000 0.000 -5.496) 5.496 1.257 ( 0.000 0.000 -4.633) 4.633 1.263 ( 0.000 0.000 -1.680) 1.680 1.279 ( 0.000 0.000 -2.011) 2.011 1.313 ( 0.000 0.000 -1.414) 1.414 1.329 ( 0.000 0.000 -1.042) 1.042 1.402 ( 0.000 0.000 -0.481) 0.481 1.454 ( 0.000 0.000 0.279) 0.279 1.462 ( 0.000 0.000 -1.713) 1.713 1.479 ( 0.000 0.000 0.706) 0.706 1.528 ( 0.000 0.000 -1.380) 1.380 1.545 ( 0.000 0.000 1.393) 1.393 1.564 ( 0.000 0.000 -5.172) 5.172 1.590 ( 0.000 0.000 -3.387) 3.387 1.610 ( 0.000 0.000 1.238) 1.238 1.644 ( 0.000 0.000 -5.712) 5.712 1.644 ( 0.000 0.000 -1.713) 1.713 1.668 ( 0.000 0.000 0.356) 0.356 1.698 ( 0.000 0.000 -0.053) 0.053 1.703 ( 0.000 0.000 -3.607) 3.607 1.710 ( 0.000 0.000 -0.155) 0.155 1.764 ( 0.000 0.000 -1.266) 1.266 1.789 ( 0.000 0.000 1.743) 1.743 1.791 ( 0.000 0.000 -1.939) 1.939 1.816 ( 0.000 0.000 -3.066) 3.066 1.826 ( 0.000 0.000 -4.193) 4.193 1.833 ( 0.000 0.000 -0.220) 0.220 1.874 ( 0.000 0.000 2.332) 2.332 1.987 ( 0.000 0.000 6.114) 6.114 2.042 ( 0.000 0.000 -0.751) 0.751 2.046 ( 0.000 0.000 -0.920) 0.920 2.046 ( 0.000 0.000 0.844) 0.844 2.061 ( 0.000 0.000 0.687) 0.687 2.077 ( 0.000 0.000 -1.075) 1.075 2.113 ( 0.000 0.000 1.310) 1.310 2.115 ( 0.000 0.000 1.755) 1.755 2.115 ( 0.000 0.000 2.866) 2.866 2.127 ( 0.000 0.000 -0.784) 0.784 2.134 ( 0.000 0.000 1.902) 1.902 2.152 ( 0.000 0.000 3.708) 3.708 2.156 ( 0.000 0.000 2.366) 2.366 2.208 ( 0.000 0.000 -2.022) 2.022 2.227 ( 0.000 0.000 -1.884) 1.884 2.264 ( 0.000 0.000 -1.276) 1.276 2.304 ( 0.000 0.000 -2.316) 2.316 2.309 ( 0.000 0.000 2.913) 2.913 2.337 ( 0.000 0.000 -0.418) 0.418 2.357 ( 0.000 0.000 0.392) 0.392 2.375 ( 0.000 0.000 -5.513) 5.513 2.406 ( 0.000 0.000 -4.337) 4.337 2.453 ( 0.000 0.000 1.045) 1.045 2.453 ( 0.000 0.000 -3.409) 3.409 2.454 ( 0.000 0.000 0.624) 0.624 2.489 ( 0.000 0.000 0.217) 0.217 2.498 ( 0.000 0.000 -1.568) 1.568 2.516 ( 0.000 0.000 1.498) 1.498 2.536 ( 0.000 0.000 0.937) 0.937 2.551 ( 0.000 0.000 2.666) 2.666 2.610 ( 0.000 0.000 -0.834) 0.834 2.611 ( 0.000 0.000 2.194) 2.194 2.616 ( 0.000 0.000 2.459) 2.459 2.650 ( 0.000 0.000 0.242) 0.242 2.652 ( 0.000 0.000 0.700) 0.700 2.698 ( 0.000 0.000 -0.619) 0.619 2.712 ( 0.000 0.000 3.803) 3.803 2.728 ( 0.000 0.000 0.027) 0.027 2.749 ( 0.000 0.000 3.330) 3.330 2.769 ( 0.000 0.000 -0.733) 0.733 2.812 ( 0.000 0.000 -0.722) 0.722 2.862 ( 0.000 0.000 -2.448) 2.448 2.930 ( 0.000 0.000 -2.308) 2.308 2.990 ( 0.000 0.000 -0.006) 0.006 3.006 ( 0.000 0.000 -4.039) 4.039 3.072 ( 0.000 0.000 0.196) 0.196 3.089 ( 0.000 0.000 -2.839) 2.839 3.102 ( 0.000 0.000 -4.041) 4.041 3.111 ( 0.000 0.000 -0.434) 0.434 3.129 ( 0.000 0.000 1.178) 1.178 3.130 ( 0.000 0.000 -1.586) 1.586 3.186 ( 0.000 0.000 0.953) 0.953 3.187 ( 0.000 0.000 -1.219) 1.219 3.224 ( 0.000 0.000 -1.211) 1.211 3.231 ( 0.000 0.000 -2.500) 2.500 3.253 ( 0.000 0.000 -3.842) 3.842 3.427 ( 0.000 0.000 0.601) 0.601 3.438 ( 0.000 0.000 1.041) 1.041 3.573 ( 0.000 0.000 -0.732) 0.732 3.595 ( 0.000 0.000 -0.790) 0.790 3.867 ( 0.000 0.000 -0.533) 0.533 3.878 ( 0.000 0.000 -0.168) 0.168 3.884 ( 0.000 0.000 -0.763) 0.763 3.898 ( 0.000 0.000 -0.518) 0.518 3.948 ( 0.000 0.000 0.879) 0.879 3.979 ( 0.000 0.000 -0.701) 0.701 3.991 ( 0.000 0.000 0.790) 0.790 4.007 ( 0.000 0.000 -0.349) 0.349 4.404 ( 0.000 0.000 0.170) 0.170 4.428 ( 0.000 0.000 -0.153) 0.153 4.435 ( 0.000 0.000 -0.358) 0.358 4.443 ( 0.000 0.000 -0.426) 0.426 5.048 ( 0.000 0.000 1.718) 1.718 5.058 ( 0.000 0.000 1.817) 1.817 5.091 ( 0.000 0.000 1.899) 1.899 5.116 ( 0.000 0.000 0.541) 0.541 6.684 ( 0.000 0.000 -0.367) 0.367 6.694 ( 0.000 0.000 -0.582) 0.582 6.697 ( 0.000 0.000 -0.354) 0.354 6.703 ( 0.000 0.000 -0.328) 0.328 6.882 ( 0.000 0.000 0.350) 0.350 6.927 ( 0.000 0.000 0.315) 0.315 6.951 ( 0.000 0.000 -0.909) 0.909 7.045 ( 0.000 0.000 0.281) 0.281 7.054 ( 0.000 0.000 0.242) 0.242 7.064 ( 0.000 0.000 -2.989) 2.989 7.106 ( 0.000 0.000 -0.065) 0.065 7.118 ( 0.000 0.000 -0.139) 0.139 7.387 ( 0.000 0.000 2.461) 2.461 7.389 ( 0.000 0.000 1.463) 1.463 7.394 ( 0.000 0.000 2.036) 2.036 7.542 ( 0.000 0.000 -1.230) 1.230 ======================= Grid point 16 (8/24) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.288 ( 4.750 0.000 7.765) 9.103 0.353 ( 8.337 0.000 8.236) 11.719 0.390 ( -5.707 0.000 3.433) 6.660 0.455 ( 5.948 0.000 0.855) 6.009 0.493 ( -5.714 0.000 7.573) 9.487 0.579 ( -7.346 0.000 0.737) 7.383 0.623 ( 10.471 0.000 12.259) 16.122 0.746 ( 2.679 0.000 5.325) 5.960 0.795 ( 1.613 0.000 2.549) 3.017 0.815 ( -0.645 0.000 3.432) 3.492 0.864 ( -3.423 0.000 3.109) 4.625 0.869 ( 4.979 0.000 3.825) 6.279 0.898 ( -7.051 0.000 5.352) 8.852 0.915 ( 2.440 0.000 0.540) 2.499 0.934 ( -0.553 0.000 0.525) 0.763 0.962 ( -2.942 0.000 1.869) 3.485 0.982 ( -1.929 0.000 3.986) 4.428 1.025 ( -3.984 0.000 -0.077) 3.985 1.044 ( 0.325 0.000 0.720) 0.790 1.062 ( 0.890 0.000 0.434) 0.990 1.134 ( -0.334 0.000 0.130) 0.358 1.163 ( -1.224 0.000 0.833) 1.480 1.218 ( 0.366 0.000 0.379) 0.526 1.229 ( -0.924 0.000 -0.813) 1.231 1.243 ( 0.222 0.000 -4.559) 4.564 1.251 ( -0.557 0.000 -4.550) 4.583 1.282 ( 1.435 0.000 -2.471) 2.857 1.293 ( 1.646 0.000 0.424) 1.700 1.303 ( -0.965 0.000 -1.975) 2.198 1.322 ( -1.138 0.000 0.072) 1.140 1.407 ( 0.844 0.000 -1.131) 1.411 1.436 ( -2.357 0.000 -1.886) 3.019 1.481 ( 2.337 0.000 0.099) 2.339 1.488 ( 0.927 0.000 -0.331) 0.985 1.508 ( -1.330 0.000 -1.661) 2.127 1.518 ( -0.152 0.000 0.856) 0.869 1.539 ( -3.998 0.000 -1.899) 4.426 1.560 ( -3.278 0.000 -0.359) 3.298 1.606 ( 3.165 0.000 -4.953) 5.878 1.641 ( -0.722 0.000 -5.476) 5.523 1.684 ( 2.069 0.000 -0.580) 2.149 1.685 ( 2.088 0.000 0.700) 2.202 1.705 ( -0.263 0.000 -0.864) 0.903 1.711 ( 1.006 0.000 -3.155) 3.312 1.740 ( -2.769 0.000 0.433) 2.802 1.745 ( -2.784 0.000 -4.096) 4.953 1.766 ( 4.051 0.000 -0.178) 4.055 1.797 ( 1.196 0.000 1.153) 1.661 1.814 ( -1.035 0.000 -0.705) 1.252 1.825 ( -1.280 0.000 0.132) 1.287 1.862 ( 2.287 0.000 -2.421) 3.330 1.883 ( 0.139 0.000 0.763) 0.775 1.989 ( 0.587 0.000 4.442) 4.480 2.016 ( -2.199 0.000 1.765) 2.820 2.051 ( 1.834 0.000 -1.446) 2.336 2.070 ( 0.286 0.000 -0.546) 0.616 2.073 ( 0.947 0.000 -0.221) 0.973 2.079 ( -0.039 0.000 0.778) 0.779 2.103 ( -0.472 0.000 2.047) 2.101 2.110 ( 0.562 0.000 1.434) 1.540 2.114 ( -0.853 0.000 2.287) 2.441 2.124 ( -0.827 0.000 -1.491) 1.705 2.149 ( 0.918 0.000 1.712) 1.942 2.158 ( -0.024 0.000 1.090) 1.090 2.173 ( 1.406 0.000 1.357) 1.954 2.188 ( 3.680 0.000 1.350) 3.920 2.253 ( -3.181 0.000 -0.333) 3.198 2.273 ( -3.983 0.000 0.695) 4.044 2.284 ( 1.994 0.000 -1.459) 2.470 2.316 ( 1.180 0.000 -0.805) 1.429 2.320 ( -1.824 0.000 -1.199) 2.183 2.334 ( 0.299 0.000 -2.397) 2.416 2.383 ( 1.809 0.000 -4.000) 4.391 2.417 ( 1.199 0.000 -2.963) 3.197 2.423 ( -1.519 0.000 -0.566) 1.621 2.440 ( -1.259 0.000 -0.779) 1.480 2.458 ( -1.253 0.000 -0.374) 1.308 2.485 ( -2.687 0.000 0.887) 2.829 2.506 ( 0.650 0.000 -0.579) 0.871 2.515 ( -0.282 0.000 0.501) 0.575 2.543 ( 3.473 0.000 0.071) 3.474 2.555 ( 0.797 0.000 3.172) 3.271 2.582 ( -2.149 0.000 2.854) 3.572 2.596 ( -1.851 0.000 -0.748) 1.997 2.627 ( 1.673 0.000 -0.556) 1.763 2.645 ( -0.436 0.000 -0.989) 1.081 2.690 ( 2.285 0.000 1.451) 2.707 2.710 ( 0.639 0.000 0.923) 1.123 2.712 ( -0.322 0.000 2.980) 2.997 2.721 ( -0.552 0.000 0.735) 0.919 2.774 ( 0.858 0.000 -0.618) 1.057 2.797 ( 3.674 0.000 0.191) 3.679 2.798 ( -1.456 0.000 -0.653) 1.596 2.847 ( -1.818 0.000 -1.648) 2.454 2.953 ( 1.807 0.000 -2.595) 3.162 2.979 ( -1.082 0.000 -2.175) 2.429 3.010 ( 0.560 0.000 -1.224) 1.347 3.035 ( -2.272 0.000 0.297) 2.291 3.095 ( 0.413 0.000 -3.393) 3.418 3.103 ( -0.379 0.000 -3.299) 3.320 3.129 ( 0.018 0.000 0.372) 0.372 3.130 ( -0.054 0.000 -0.649) 0.651 3.132 ( 2.152 0.000 -0.525) 2.215 3.177 ( -2.909 0.000 -0.773) 3.010 3.186 ( 0.050 0.000 0.107) 0.118 3.187 ( -0.027 0.000 -0.534) 0.535 3.259 ( 1.865 0.000 -3.647) 4.096 3.275 ( 0.364 0.000 -4.136) 4.152 3.430 ( 0.305 0.000 0.711) 0.774 3.435 ( -0.298 0.000 0.931) 0.977 3.579 ( 0.584 0.000 -0.741) 0.943 3.590 ( -0.567 0.000 -0.770) 0.957 3.868 ( 0.085 0.000 -0.466) 0.474 3.871 ( -0.367 0.000 -0.365) 0.518 3.891 ( 0.470 0.000 -0.595) 0.758 3.897 ( -0.187 0.000 -0.553) 0.583 3.959 ( 0.937 0.000 0.198) 0.958 3.973 ( -0.634 0.000 -0.343) 0.721 3.994 ( 0.312 0.000 0.447) 0.545 4.001 ( -0.527 0.000 0.055) 0.530 4.407 ( 0.350 0.000 0.209) 0.408 4.416 ( -0.740 0.000 0.214) 0.770 4.442 ( 0.380 0.000 -0.509) 0.635 4.446 ( -0.005 0.000 -0.864) 0.864 5.051 ( 0.297 0.000 1.677) 1.703 5.056 ( -0.208 0.000 1.750) 1.762 5.094 ( 0.364 0.000 1.912) 1.946 5.105 ( -0.855 0.000 1.545) 1.765 6.686 ( 0.262 0.000 -0.408) 0.485 6.692 ( -0.300 0.000 -0.496) 0.580 6.698 ( 0.154 0.000 -0.464) 0.489 6.701 ( -0.188 0.000 -0.472) 0.508 6.888 ( 0.854 0.000 0.602) 1.045 6.908 ( -1.239 0.000 0.910) 1.537 7.001 ( 3.565 0.000 -3.348) 4.890 7.047 ( 0.227 0.000 0.276) 0.358 7.049 ( -1.821 0.000 -3.417) 3.872 7.051 ( -0.221 0.000 0.258) 0.340 7.109 ( 0.300 0.000 -0.090) 0.313 7.115 ( -0.306 0.000 -0.126) 0.330 7.386 ( 0.058 0.000 1.727) 1.728 7.388 ( -0.146 0.000 1.453) 1.460 7.416 ( 2.408 0.000 3.185) 3.993 7.480 ( -4.849 0.000 2.635) 5.519 ======================= Grid point 18 (9/24) ======================= q-point: ( 0.00 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.304 ( 0.000 6.202 7.117) 9.440 0.330 ( 0.000 7.190 8.270) 10.958 0.454 ( 0.000 5.712 -1.072) 5.811 0.560 ( 0.000 8.009 1.799) 8.209 0.567 ( 0.000 9.290 8.719) 12.741 0.652 ( 0.000 3.210 10.155) 10.650 0.680 ( 0.000 0.471 -0.257) 0.537 0.709 ( 0.000 2.108 0.907) 2.295 0.755 ( 0.000 -1.903 3.875) 4.317 0.790 ( 0.000 0.301 3.406) 3.419 0.796 ( 0.000 -5.657 2.624) 6.236 0.847 ( 0.000 -2.971 2.760) 4.055 0.865 ( 0.000 1.006 2.301) 2.511 0.885 ( 0.000 -1.908 3.188) 3.715 0.944 ( 0.000 -3.981 2.775) 4.853 0.995 ( 0.000 1.267 4.970) 5.129 1.007 ( 0.000 -0.474 -0.217) 0.521 1.043 ( 0.000 -2.505 -0.803) 2.630 1.066 ( 0.000 2.294 0.828) 2.439 1.093 ( 0.000 1.055 3.010) 3.190 1.114 ( 0.000 -0.190 2.252) 2.260 1.152 ( 0.000 -1.699 -0.210) 1.712 1.210 ( 0.000 0.136 0.015) 0.137 1.210 ( 0.000 -2.171 -2.697) 3.462 1.215 ( 0.000 -3.360 -4.367) 5.510 1.260 ( 0.000 -0.712 -1.249) 1.438 1.262 ( 0.000 -1.113 -2.280) 2.537 1.308 ( 0.000 -0.002 -1.674) 1.674 1.336 ( 0.000 1.550 -1.797) 2.373 1.356 ( 0.000 2.242 -1.525) 2.711 1.456 ( 0.000 4.812 -1.707) 5.106 1.463 ( 0.000 -0.110 -0.061) 0.126 1.476 ( 0.000 1.251 1.429) 1.899 1.486 ( 0.000 1.207 0.727) 1.409 1.514 ( 0.000 -0.531 -0.999) 1.131 1.540 ( 0.000 -0.231 -2.455) 2.465 1.551 ( 0.000 -1.642 -2.511) 3.000 1.575 ( 0.000 -1.376 -3.457) 3.720 1.611 ( 0.000 0.244 0.988) 1.017 1.654 ( 0.000 1.327 -2.784) 3.084 1.665 ( 0.000 -2.003 0.498) 2.064 1.674 ( 0.000 1.760 -3.372) 3.803 1.703 ( 0.000 0.913 0.330) 0.971 1.708 ( 0.000 0.682 -2.635) 2.722 1.719 ( 0.000 2.433 -1.833) 3.047 1.756 ( 0.000 -0.181 -1.541) 1.551 1.783 ( 0.000 -0.786 -1.915) 2.070 1.797 ( 0.000 -0.944 -1.796) 2.029 1.799 ( 0.000 -1.698 -0.235) 1.714 1.812 ( 0.000 -1.461 -4.828) 5.044 1.819 ( 0.000 1.586 0.002) 1.586 1.905 ( 0.000 0.630 0.811) 1.027 2.001 ( 0.000 -2.928 -1.172) 3.154 2.008 ( 0.000 1.510 3.513) 3.823 2.028 ( 0.000 -2.865 -0.676) 2.943 2.041 ( 0.000 -0.216 0.513) 0.557 2.048 ( 0.000 -0.360 0.342) 0.497 2.066 ( 0.000 -1.209 0.050) 1.210 2.076 ( 0.000 -1.012 2.713) 2.895 2.094 ( 0.000 -0.602 1.864) 1.959 2.120 ( 0.000 -0.134 1.095) 1.103 2.131 ( 0.000 -0.096 0.523) 0.532 2.154 ( 0.000 1.135 1.345) 1.759 2.184 ( 0.000 2.184 1.062) 2.429 2.185 ( 0.000 2.145 3.761) 4.330 2.203 ( 0.000 -1.810 -0.896) 2.019 2.245 ( 0.000 3.272 -0.401) 3.297 2.276 ( 0.000 0.620 -1.192) 1.344 2.292 ( 0.000 -1.419 2.466) 2.845 2.304 ( 0.000 0.284 -2.229) 2.247 2.330 ( 0.000 -0.366 1.561) 1.603 2.355 ( 0.000 -1.906 -3.658) 4.125 2.377 ( 0.000 1.947 -0.667) 2.058 2.387 ( 0.000 -0.636 -2.398) 2.481 2.441 ( 0.000 -1.283 0.276) 1.313 2.456 ( 0.000 0.160 -3.660) 3.664 2.459 ( 0.000 0.290 -0.637) 0.700 2.478 ( 0.000 -0.580 -0.582) 0.822 2.505 ( 0.000 -0.721 0.438) 0.843 2.518 ( 0.000 -0.971 2.894) 3.052 2.520 ( 0.000 0.344 -0.347) 0.489 2.572 ( 0.000 0.457 2.804) 2.841 2.592 ( 0.000 -2.216 0.906) 2.394 2.613 ( 0.000 1.774 0.170) 1.782 2.616 ( 0.000 -2.323 -0.013) 2.323 2.655 ( 0.000 2.627 -0.380) 2.655 2.676 ( 0.000 -0.901 0.595) 1.080 2.712 ( 0.000 1.333 -0.400) 1.392 2.730 ( 0.000 2.401 0.878) 2.556 2.739 ( 0.000 1.049 0.041) 1.050 2.748 ( 0.000 -0.274 2.869) 2.882 2.773 ( 0.000 1.005 -1.555) 1.851 2.816 ( 0.000 0.865 -0.236) 0.897 2.855 ( 0.000 -0.175 -1.645) 1.655 2.922 ( 0.000 -0.866 -1.723) 1.928 2.983 ( 0.000 -2.358 -3.575) 4.283 3.002 ( 0.000 1.226 0.155) 1.236 3.052 ( 0.000 -2.172 -1.223) 2.493 3.064 ( 0.000 -0.494 0.527) 0.722 3.092 ( 0.000 -0.899 -3.228) 3.351 3.107 ( 0.000 -0.133 -0.604) 0.619 3.155 ( 0.000 1.930 -1.417) 2.395 3.166 ( 0.000 2.003 -0.106) 2.005 3.173 ( 0.000 -1.773 -0.778) 1.936 3.189 ( 0.000 -1.102 0.184) 1.118 3.200 ( 0.000 -1.579 -1.326) 2.062 3.207 ( 0.000 -2.661 -1.908) 3.274 3.220 ( 0.000 -0.220 -1.155) 1.176 3.457 ( 0.000 2.571 0.126) 2.574 3.477 ( 0.000 3.326 -0.009) 3.326 3.572 ( 0.000 -0.532 -1.270) 1.377 3.592 ( 0.000 -0.499 -0.938) 1.062 3.885 ( 0.000 0.115 -0.556) 0.567 3.886 ( 0.000 0.966 -0.340) 1.024 3.895 ( 0.000 1.444 -2.068) 2.522 3.901 ( 0.000 0.293 -0.588) 0.657 3.954 ( 0.000 0.612 0.605) 0.861 3.976 ( 0.000 -0.207 -0.407) 0.457 3.986 ( 0.000 -0.422 0.786) 0.892 3.999 ( 0.000 -0.785 -0.118) 0.794 4.404 ( 0.000 0.161 0.061) 0.172 4.423 ( 0.000 -0.855 0.046) 0.856 4.424 ( 0.000 -0.432 -0.165) 0.462 4.440 ( 0.000 -0.359 -0.518) 0.630 5.051 ( 0.000 0.344 1.621) 1.657 5.060 ( 0.000 0.270 1.723) 1.744 5.086 ( 0.000 -0.567 1.779) 1.867 5.096 ( 0.000 -1.382 1.536) 2.066 6.686 ( 0.000 0.191 -0.392) 0.436 6.695 ( 0.000 0.079 -0.576) 0.582 6.698 ( 0.000 0.047 -0.401) 0.404 6.702 ( 0.000 -0.125 -0.391) 0.411 6.884 ( 0.000 0.303 0.193) 0.359 6.919 ( 0.000 -0.139 1.060) 1.069 6.940 ( 0.000 -1.086 -0.806) 1.353 7.000 ( 0.000 -3.017 -0.380) 3.041 7.095 ( 0.000 3.199 -2.552) 4.092 7.105 ( 0.000 1.796 -1.467) 2.319 7.120 ( 0.000 1.373 -0.673) 1.529 7.128 ( 0.000 1.007 -0.469) 1.111 7.384 ( 0.000 -0.257 2.253) 2.268 7.388 ( 0.000 -0.174 1.669) 1.678 7.390 ( 0.000 -0.329 1.759) 1.790 7.475 ( 0.000 -4.868 2.574) 5.506 ======================= Grid point 19 (10/24) ======================= q-point: ( 0.33 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( 5.235 6.464 5.802) 10.142 0.411 ( 6.827 5.119 6.548) 10.756 0.476 ( 2.663 3.179 1.071) 4.283 0.496 ( -4.907 8.572 3.028) 10.331 0.541 ( -3.010 6.396 3.880) 8.064 0.608 ( -7.494 2.810 0.850) 8.049 0.707 ( 7.046 7.036 7.736) 12.609 0.718 ( 2.797 -1.663 4.447) 5.511 0.781 ( 2.339 -2.150 2.632) 4.125 0.793 ( -1.984 -5.359 4.084) 7.024 0.825 ( -1.528 -3.574 1.840) 4.301 0.853 ( 3.631 -0.360 3.914) 5.351 0.880 ( 0.709 -0.830 0.885) 1.405 0.891 ( -2.144 0.899 2.373) 3.322 0.923 ( 0.984 -0.393 2.280) 2.514 0.978 ( -4.024 -2.522 2.514) 5.374 0.997 ( -0.595 3.940 4.389) 5.928 1.025 ( -2.415 0.480 3.925) 4.634 1.064 ( 1.307 0.404 -0.952) 1.666 1.091 ( 0.096 2.616 0.729) 2.717 1.108 ( 0.147 -3.035 0.723) 3.123 1.134 ( -1.398 -0.869 -0.875) 1.864 1.206 ( 0.067 -1.166 -1.055) 1.574 1.214 ( -0.220 -1.115 -1.371) 1.781 1.218 ( 0.552 -2.476 -2.675) 3.686 1.235 ( -1.177 -0.883 -1.975) 2.463 1.280 ( 0.945 -0.264 -1.139) 1.503 1.301 ( -1.079 0.295 -2.047) 2.333 1.331 ( -0.031 1.035 -0.452) 1.130 1.342 ( -1.164 1.470 -1.257) 2.258 1.453 ( -0.038 3.212 -0.834) 3.318 1.465 ( -0.959 2.079 -0.603) 2.368 1.481 ( 0.651 0.009 0.744) 0.989 1.491 ( -0.339 0.200 0.080) 0.402 1.506 ( 0.384 0.275 -1.466) 1.540 1.514 ( 0.672 0.019 -0.874) 1.103 1.528 ( -2.339 -0.403 -1.827) 2.995 1.570 ( -3.723 1.745 -0.508) 4.143 1.603 ( 3.089 -0.761 -2.748) 4.204 1.656 ( -2.153 -1.150 -2.955) 3.832 1.672 ( 1.214 -0.727 -1.690) 2.204 1.679 ( 0.304 -0.313 -1.712) 1.767 1.694 ( 0.876 0.839 -0.627) 1.366 1.707 ( 0.966 -0.575 -2.438) 2.685 1.735 ( -0.893 0.038 0.267) 0.933 1.754 ( -2.644 -0.168 -3.478) 4.372 1.773 ( 1.994 0.688 -0.329) 2.135 1.788 ( -0.572 -1.082 -0.657) 1.389 1.807 ( 1.104 -0.318 -1.197) 1.659 1.823 ( -0.048 1.144 -0.423) 1.220 1.859 ( 2.868 -0.823 -2.844) 4.122 1.896 ( -1.303 -0.380 -0.986) 1.678 1.992 ( -0.227 -0.153 1.320) 1.348 2.003 ( -0.803 -0.931 -0.192) 1.244 2.033 ( 1.284 -1.253 1.763) 2.516 2.043 ( 1.506 -1.701 0.213) 2.282 2.065 ( -0.050 -0.393 0.378) 0.548 2.078 ( 1.282 -0.405 1.798) 2.245 2.083 ( -0.903 -1.011 2.414) 2.769 2.103 ( 0.060 0.080 0.603) 0.611 2.106 ( -0.928 0.136 1.796) 2.026 2.116 ( -0.638 -0.963 -0.140) 1.163 2.162 ( 1.230 1.668 0.391) 2.109 2.178 ( -0.272 1.215 0.611) 1.387 2.201 ( 2.820 0.205 1.525) 3.213 2.215 ( 1.167 1.905 1.184) 2.528 2.252 ( -1.178 0.366 -1.164) 1.696 2.264 ( -2.769 0.068 1.821) 3.315 2.299 ( 1.691 1.560 -1.143) 2.569 2.315 ( -0.464 -0.249 0.975) 1.108 2.324 ( 0.531 -0.523 -2.244) 2.365 2.340 ( -1.653 1.257 -1.430) 2.521 2.374 ( 1.821 -0.818 -2.037) 2.852 2.401 ( 0.308 -0.457 -1.431) 1.533 2.427 ( -1.324 -1.861 0.653) 2.376 2.433 ( -2.054 -0.263 -2.286) 3.084 2.459 ( 0.529 1.391 -1.116) 1.860 2.485 ( -0.534 -0.131 -0.364) 0.660 2.493 ( -0.241 -1.778 0.494) 1.861 2.505 ( -0.432 -0.433 0.451) 0.760 2.520 ( 0.537 -0.507 2.001) 2.133 2.549 ( -2.525 -1.295 2.277) 3.638 2.602 ( 1.082 -0.992 -0.371) 1.514 2.612 ( 0.058 0.230 -0.643) 0.685 2.623 ( 1.271 -0.073 -0.583) 1.400 2.646 ( -1.034 2.615 -0.174) 2.817 2.704 ( 1.319 0.486 1.700) 2.205 2.714 ( 0.149 0.326 2.024) 2.056 2.737 ( 0.903 1.566 -0.536) 1.886 2.741 ( 0.387 1.684 0.177) 1.737 2.768 ( -0.157 -0.190 -1.218) 1.243 2.774 ( 0.257 -1.045 -0.599) 1.232 2.822 ( 1.348 1.609 0.207) 2.109 2.848 ( -0.972 0.386 -1.067) 1.494 2.939 ( 1.631 -1.294 -2.114) 2.967 2.968 ( -1.475 -1.575 -2.801) 3.536 3.010 ( 0.890 0.509 -0.088) 1.029 3.037 ( -2.057 0.314 0.305) 2.103 3.064 ( 1.023 -1.748 -1.620) 2.594 3.083 ( -0.977 -1.289 -2.089) 2.642 3.122 ( 1.569 -0.704 -0.625) 1.830 3.151 ( -1.336 -0.734 -1.487) 2.129 3.163 ( -0.010 1.193 -0.495) 1.292 3.166 ( -0.228 2.057 -0.254) 2.085 3.191 ( 0.091 -0.454 -0.045) 0.465 3.194 ( -0.345 -0.506 -1.131) 1.287 3.215 ( 0.868 -2.703 -1.757) 3.338 3.225 ( -0.101 -2.859 -1.677) 3.316 3.465 ( 0.668 2.762 -0.107) 2.844 3.474 ( -0.332 3.162 -0.096) 3.180 3.577 ( 0.525 -0.484 -1.155) 1.358 3.587 ( -0.504 -0.474 -0.990) 1.208 3.883 ( 0.049 0.982 -0.634) 1.170 3.887 ( -0.233 1.173 -0.763) 1.419 3.894 ( 0.229 0.503 -1.006) 1.148 3.899 ( -0.209 0.254 -0.635) 0.715 3.962 ( 0.649 0.283 0.151) 0.724 3.972 ( -0.463 -0.085 -0.193) 0.509 3.989 ( 0.265 -0.471 0.498) 0.735 3.995 ( -0.383 -0.627 0.125) 0.745 4.405 ( 0.155 -0.007 0.184) 0.241 4.411 ( -0.564 -0.345 0.242) 0.704 4.434 ( 0.504 -0.689 -0.431) 0.957 4.440 ( -0.129 -0.541 -0.670) 0.871 5.054 ( 0.266 0.306 1.608) 1.658 5.059 ( -0.202 0.274 1.670) 1.705 5.087 ( 0.190 -0.650 1.781) 1.905 5.092 ( -0.320 -1.009 1.694) 1.997 6.688 ( 0.257 0.193 -0.448) 0.551 6.693 ( -0.253 0.130 -0.531) 0.603 6.698 ( 0.116 0.016 -0.490) 0.504 6.701 ( -0.134 -0.085 -0.493) 0.518 6.891 ( 0.849 0.367 0.437) 1.023 6.908 ( -0.954 0.212 0.869) 1.308 6.962 ( 1.869 -2.281 -0.908) 3.086 6.990 ( -1.187 -2.969 -0.597) 3.253 7.098 ( 0.314 2.842 -2.344) 3.697 7.103 ( -0.259 2.143 -1.809) 2.816 7.122 ( 0.161 1.252 -0.588) 1.393 7.125 ( -0.227 1.072 -0.493) 1.202 7.384 ( 0.100 -0.156 1.690) 1.700 7.387 ( -0.156 -0.108 1.498) 1.510 7.405 ( 1.647 -0.996 2.859) 3.447 7.445 ( -2.682 -2.906 3.234) 5.109 ======================= Grid point 21 (11/24) ======================= q-point: ( 0.00 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.449 ( 0.000 8.813 2.994) 9.307 0.473 ( 0.000 7.812 3.740) 8.661 0.549 ( 0.000 4.328 -1.526) 4.589 0.615 ( 0.000 -1.696 2.307) 2.864 0.624 ( 0.000 -7.540 0.663) 7.569 0.626 ( 0.000 -5.753 1.733) 6.009 0.712 ( 0.000 6.453 -1.968) 6.746 0.745 ( 0.000 1.519 6.702) 6.872 0.761 ( 0.000 1.079 6.029) 6.125 0.792 ( 0.000 2.485 2.599) 3.596 0.801 ( 0.000 -2.230 4.901) 5.384 0.830 ( 0.000 -2.168 -0.282) 2.186 0.879 ( 0.000 9.292 6.871) 11.556 0.893 ( 0.000 0.329 0.808) 0.873 0.917 ( 0.000 1.885 1.042) 2.154 0.977 ( 0.000 -3.780 0.013) 3.780 0.991 ( 0.000 -2.066 1.275) 2.427 1.025 ( 0.000 2.432 1.463) 2.838 1.061 ( 0.000 -6.151 2.760) 6.742 1.097 ( 0.000 4.486 2.122) 4.963 1.120 ( 0.000 -5.008 0.173) 5.011 1.150 ( 0.000 1.901 2.108) 2.839 1.153 ( 0.000 0.599 0.700) 0.921 1.171 ( 0.000 -2.900 -1.250) 3.158 1.224 ( 0.000 1.208 -1.422) 1.866 1.235 ( 0.000 -1.288 -0.312) 1.325 1.244 ( 0.000 -0.282 -0.948) 0.989 1.282 ( 0.000 -2.749 -1.166) 2.986 1.369 ( 0.000 2.522 0.155) 2.527 1.405 ( 0.000 0.891 -0.659) 1.109 1.443 ( 0.000 0.468 0.087) 0.476 1.480 ( 0.000 -0.264 0.593) 0.649 1.496 ( 0.000 0.108 2.476) 2.479 1.506 ( 0.000 -2.353 -1.724) 2.917 1.522 ( 0.000 1.423 -0.471) 1.499 1.536 ( 0.000 0.525 -1.041) 1.166 1.550 ( 0.000 1.161 -5.231) 5.359 1.559 ( 0.000 0.423 -1.507) 1.565 1.603 ( 0.000 -0.860 0.419) 0.957 1.616 ( 0.000 -2.646 -0.912) 2.799 1.690 ( 0.000 2.178 -3.041) 3.741 1.707 ( 0.000 1.544 -2.538) 2.971 1.721 ( 0.000 -0.075 -1.229) 1.231 1.721 ( 0.000 0.867 1.016) 1.336 1.747 ( 0.000 0.691 -1.578) 1.723 1.754 ( 0.000 -1.093 -2.518) 2.745 1.767 ( 0.000 -1.160 -0.869) 1.449 1.771 ( 0.000 -0.685 -2.540) 2.630 1.795 ( 0.000 1.165 -2.810) 3.042 1.804 ( 0.000 0.011 -3.212) 3.212 1.844 ( 0.000 1.525 -1.932) 2.461 1.880 ( 0.000 -2.325 -2.218) 3.214 1.961 ( 0.000 -1.032 -0.939) 1.395 1.973 ( 0.000 -2.242 -1.176) 2.532 2.017 ( 0.000 0.456 -0.558) 0.721 2.031 ( 0.000 -1.013 -1.039) 1.451 2.050 ( 0.000 -0.088 -0.508) 0.516 2.051 ( 0.000 -0.378 -0.734) 0.826 2.099 ( 0.000 0.720 1.618) 1.771 2.109 ( 0.000 0.918 2.658) 2.813 2.117 ( 0.000 2.878 2.946) 4.118 2.135 ( 0.000 0.491 1.589) 1.663 2.152 ( 0.000 -0.893 2.559) 2.710 2.193 ( 0.000 -2.263 3.724) 4.358 2.198 ( 0.000 1.190 0.829) 1.451 2.211 ( 0.000 0.351 0.888) 0.954 2.264 ( 0.000 -0.851 2.197) 2.356 2.269 ( 0.000 -0.823 1.148) 1.413 2.297 ( 0.000 1.686 2.136) 2.721 2.315 ( 0.000 -0.258 1.941) 1.958 2.334 ( 0.000 1.344 -2.511) 2.848 2.341 ( 0.000 1.011 -2.613) 2.802 2.381 ( 0.000 -0.211 -1.278) 1.295 2.404 ( 0.000 -1.772 -1.551) 2.355 2.420 ( 0.000 1.514 0.029) 1.514 2.452 ( 0.000 -1.353 -1.963) 2.384 2.460 ( 0.000 0.093 -1.759) 1.762 2.463 ( 0.000 -0.489 -1.700) 1.769 2.496 ( 0.000 -0.242 1.839) 1.855 2.505 ( 0.000 -1.173 1.318) 1.764 2.514 ( 0.000 0.723 -0.628) 0.958 2.539 ( 0.000 -2.223 -2.144) 3.088 2.581 ( 0.000 0.707 2.930) 3.014 2.595 ( 0.000 -0.767 1.455) 1.645 2.642 ( 0.000 1.127 -0.181) 1.141 2.656 ( 0.000 -0.708 0.746) 1.028 2.700 ( 0.000 1.867 -1.044) 2.139 2.725 ( 0.000 -1.434 0.753) 1.620 2.730 ( 0.000 0.878 -0.394) 0.963 2.750 ( 0.000 -0.574 -0.872) 1.044 2.766 ( 0.000 1.499 0.030) 1.500 2.782 ( 0.000 -0.403 -0.697) 0.805 2.853 ( 0.000 2.726 -0.167) 2.731 2.878 ( 0.000 2.520 -1.511) 2.938 2.897 ( 0.000 -1.947 -0.641) 2.050 2.930 ( 0.000 -3.123 -2.606) 4.067 3.022 ( 0.000 0.519 0.468) 0.699 3.027 ( 0.000 -0.588 0.017) 0.589 3.060 ( 0.000 0.315 -0.278) 0.420 3.074 ( 0.000 -0.958 -1.934) 2.158 3.113 ( 0.000 0.893 -0.698) 1.133 3.139 ( 0.000 -2.090 -1.007) 2.320 3.143 ( 0.000 -0.881 -0.928) 1.279 3.153 ( 0.000 -1.875 -0.523) 1.946 3.188 ( 0.000 1.360 -0.598) 1.485 3.200 ( 0.000 0.186 -0.719) 0.743 3.208 ( 0.000 0.809 -0.555) 0.981 3.219 ( 0.000 -0.210 -0.818) 0.845 3.507 ( 0.000 2.698 -0.479) 2.740 3.534 ( 0.000 2.713 -0.669) 2.794 3.550 ( 0.000 -1.876 -1.003) 2.128 3.573 ( 0.000 -1.601 -0.924) 1.848 3.889 ( 0.000 0.371 -0.535) 0.651 3.896 ( 0.000 -0.087 -1.020) 1.024 3.907 ( 0.000 0.299 -0.682) 0.745 3.908 ( 0.000 0.251 -0.874) 0.909 3.968 ( 0.000 0.771 0.221) 0.802 3.975 ( 0.000 0.015 0.071) 0.072 3.979 ( 0.000 -0.283 0.573) 0.639 3.984 ( 0.000 -0.798 0.005) 0.798 4.408 ( 0.000 0.172 0.062) 0.183 4.415 ( 0.000 -0.515 -0.079) 0.521 4.419 ( 0.000 0.487 -0.505) 0.701 4.430 ( 0.000 -0.653 -0.689) 0.949 5.060 ( 0.000 0.593 1.461) 1.577 5.067 ( 0.000 0.492 1.564) 1.640 5.072 ( 0.000 -0.770 1.515) 1.699 5.078 ( 0.000 -0.686 1.546) 1.691 6.691 ( 0.000 0.322 -0.426) 0.534 6.695 ( 0.000 -0.116 -0.447) 0.462 6.699 ( 0.000 0.038 -0.547) 0.549 6.699 ( 0.000 -0.087 -0.593) 0.599 6.895 ( 0.000 0.949 -0.181) 0.966 6.917 ( 0.000 -1.352 -0.547) 1.459 6.927 ( 0.000 0.977 0.792) 1.257 6.954 ( 0.000 -2.031 0.299) 2.053 7.131 ( 0.000 1.034 -1.811) 2.085 7.132 ( 0.000 1.111 -1.197) 1.633 7.139 ( 0.000 0.407 -1.220) 1.286 7.143 ( 0.000 0.242 -1.337) 1.359 7.380 ( 0.000 -0.100 1.891) 1.893 7.382 ( 0.000 -0.293 1.809) 1.833 7.390 ( 0.000 0.360 1.805) 1.841 7.410 ( 0.000 -2.163 2.789) 3.530 ======================= Grid point 22 (12/24) ======================= q-point: ( 0.33 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 2.627 6.771 4.119) 8.350 0.514 ( 4.875 6.353 3.438) 8.715 0.550 ( -0.092 4.287 0.246) 4.295 0.599 ( -2.006 0.930 1.465) 2.652 0.637 ( 2.050 -4.488 3.389) 5.985 0.659 ( 1.566 -2.783 -1.160) 3.397 0.686 ( -0.372 1.894 1.226) 2.286 0.706 ( -3.802 -2.576 5.332) 7.037 0.734 ( -2.948 7.951 4.088) 9.414 0.739 ( -2.523 -1.767 3.272) 4.494 0.825 ( 2.365 -5.283 -0.734) 5.834 0.873 ( 2.048 -3.032 2.404) 4.378 0.891 ( -1.198 2.626 -0.014) 2.886 0.904 ( 2.970 5.920 4.002) 7.738 0.931 ( -1.412 0.777 1.376) 2.119 0.949 ( 0.816 0.856 1.136) 1.640 1.020 ( 1.830 -2.665 0.461) 3.266 1.037 ( 0.808 0.553 2.992) 3.148 1.056 ( -0.538 -0.873 3.968) 4.099 1.078 ( -3.782 0.121 2.829) 4.725 1.116 ( 1.717 2.072 0.823) 2.814 1.146 ( -0.935 0.436 0.082) 1.035 1.159 ( 0.682 -1.554 0.308) 1.725 1.171 ( -0.499 -3.075 -1.287) 3.371 1.217 ( 0.880 1.393 -0.396) 1.694 1.241 ( -0.601 1.434 -0.776) 1.738 1.257 ( 1.674 -2.291 -0.078) 2.839 1.282 ( -0.479 -2.454 -0.706) 2.598 1.362 ( -0.246 2.760 -0.043) 2.771 1.383 ( -2.294 3.110 -1.312) 4.082 1.423 ( -0.374 -3.018 0.503) 3.082 1.447 ( -2.839 -2.996 -1.161) 4.288 1.508 ( 0.554 1.075 -0.406) 1.275 1.513 ( 0.916 0.435 0.479) 1.122 1.521 ( -0.724 1.213 -0.635) 1.549 1.529 ( -0.784 0.932 -0.300) 1.254 1.559 ( 2.069 2.112 -1.676) 3.398 1.577 ( 1.501 -0.129 -0.444) 1.570 1.604 ( -0.149 -0.184 0.337) 0.411 1.617 ( -1.922 -1.529 0.180) 2.463 1.670 ( -0.177 0.852 -3.023) 3.146 1.689 ( 0.309 -1.096 -2.224) 2.499 1.692 ( -1.343 1.268 -2.487) 3.098 1.716 ( -0.636 0.548 -1.321) 1.566 1.734 ( -0.926 -0.168 -1.687) 1.932 1.746 ( -1.581 0.264 -1.286) 2.055 1.762 ( 0.112 -1.669 -0.935) 1.917 1.770 ( -0.584 -1.679 -0.910) 1.997 1.818 ( 1.825 1.101 -2.792) 3.513 1.831 ( 1.523 -0.313 -3.561) 3.885 1.843 ( -0.204 -0.138 -2.237) 2.251 1.865 ( -1.454 -2.068 -3.173) 4.057 1.987 ( 1.660 0.338 -0.498) 1.765 2.000 ( 2.427 -0.570 -0.300) 2.511 2.010 ( -0.748 0.356 -0.617) 1.033 2.028 ( -0.048 -0.653 -0.792) 1.028 2.062 ( 0.947 -0.055 -0.094) 0.953 2.069 ( 1.402 -0.737 0.001) 1.584 2.087 ( -1.928 0.427 1.668) 2.585 2.096 ( -0.876 -0.870 0.779) 1.459 2.124 ( 1.047 2.340 2.167) 3.357 2.139 ( -0.042 3.021 3.029) 4.278 2.163 ( 1.120 -1.868 0.046) 2.179 2.181 ( -0.982 -0.364 0.165) 1.060 2.211 ( 1.339 0.948 2.814) 3.258 2.225 ( 1.146 0.004 0.696) 1.341 2.251 ( -0.894 -0.965 2.604) 2.917 2.266 ( -0.906 -1.333 2.651) 3.103 2.309 ( 0.923 0.810 1.655) 2.061 2.331 ( -0.313 1.462 -0.381) 1.543 2.335 ( 0.505 -0.986 0.993) 1.488 2.343 ( 1.371 1.922 -2.606) 3.516 2.371 ( -0.591 -0.005 -0.521) 0.788 2.396 ( -0.696 -0.945 0.569) 1.304 2.406 ( -0.987 0.635 -2.237) 2.526 2.432 ( -2.095 -0.878 -2.297) 3.230 2.459 ( 1.067 -0.547 -0.580) 1.332 2.468 ( 0.465 -0.460 -2.125) 2.223 2.486 ( -1.547 -0.492 -0.569) 1.720 2.490 ( -1.298 -0.487 -0.120) 1.392 2.525 ( 1.069 1.114 1.323) 2.033 2.546 ( -0.870 0.480 1.331) 1.661 2.562 ( 0.575 -1.505 0.370) 1.653 2.584 ( -1.172 -1.961 0.829) 2.430 2.661 ( 1.863 1.996 -0.299) 2.746 2.689 ( -0.666 1.537 -0.507) 1.750 2.692 ( 1.782 -0.971 0.073) 2.030 2.715 ( -0.565 -0.817 0.791) 1.270 2.747 ( 0.929 -0.064 -0.792) 1.223 2.752 ( 0.520 -0.047 0.010) 0.522 2.761 ( -0.378 0.647 -0.728) 1.045 2.776 ( -1.052 -0.464 -0.880) 1.448 2.863 ( 1.022 2.722 -0.236) 2.917 2.876 ( -0.336 2.565 -1.175) 2.841 2.909 ( 1.124 -2.104 -1.142) 2.645 2.926 ( -0.621 -2.702 -2.168) 3.519 3.026 ( 0.789 0.928 0.129) 1.225 3.042 ( 1.241 -0.864 -0.116) 1.516 3.047 ( -1.331 0.781 -0.192) 1.555 3.063 ( -1.071 -0.962 -1.162) 1.850 3.117 ( 0.524 0.468 -0.681) 0.978 3.130 ( -0.736 -0.589 -1.015) 1.385 3.144 ( 0.024 -2.205 -0.732) 2.324 3.149 ( -0.420 -2.186 -0.547) 2.292 3.193 ( 0.546 1.263 -0.714) 1.551 3.201 ( -0.138 0.953 -0.958) 1.359 3.207 ( 0.095 0.103 -0.463) 0.484 3.214 ( -0.471 -0.107 -0.781) 0.918 3.515 ( 0.787 2.622 -0.551) 2.793 3.528 ( -0.596 2.650 -0.637) 2.790 3.556 ( 0.661 -1.787 -0.991) 2.148 3.568 ( -0.562 -1.650 -0.950) 1.985 3.894 ( 0.500 0.402 -0.579) 0.864 3.899 ( 0.262 0.148 -0.862) 0.913 3.904 ( -0.376 0.227 -0.833) 0.942 3.905 ( -0.262 0.232 -0.870) 0.938 3.969 ( 0.176 0.581 0.195) 0.638 3.973 ( -0.194 0.206 0.124) 0.309 3.980 ( 0.079 -0.462 0.429) 0.635 3.982 ( -0.167 -0.718 0.153) 0.753 4.409 ( 0.131 0.394 0.009) 0.416 4.413 ( -0.316 0.592 -0.262) 0.720 4.420 ( 0.387 -0.734 -0.280) 0.876 4.428 ( -0.340 -0.791 -0.587) 1.042 5.062 ( 0.207 0.558 1.475) 1.591 5.066 ( -0.177 0.509 1.529) 1.621 5.074 ( 0.151 -0.737 1.522) 1.698 5.077 ( -0.140 -0.694 1.538) 1.693 6.693 ( 0.202 0.281 -0.500) 0.608 6.696 ( -0.053 0.093 -0.561) 0.571 6.698 ( -0.038 -0.084 -0.516) 0.525 6.699 ( -0.070 -0.111 -0.593) 0.608 6.903 ( 0.844 0.972 0.084) 1.290 6.919 ( -0.807 0.983 0.560) 1.390 6.927 ( 1.018 -1.607 -0.305) 1.926 6.945 ( -0.922 -1.933 0.107) 2.144 7.131 ( 0.022 1.069 -1.570) 1.899 7.132 ( -0.023 1.121 -1.235) 1.668 7.139 ( 0.071 0.319 -1.319) 1.359 7.141 ( -0.164 0.254 -1.339) 1.372 7.382 ( 0.234 0.044 1.739) 1.755 7.386 ( -0.055 0.104 1.890) 1.893 7.389 ( 0.439 -0.522 2.070) 2.179 7.402 ( -0.800 -1.561 2.621) 3.154 ======================= Grid point 30 (13/24) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.416 ( 0.000 0.000 3.566) 3.566 0.469 ( 0.000 0.000 9.164) 9.164 0.492 ( 0.000 0.000 8.161) 8.161 0.517 ( 0.000 0.000 4.635) 4.635 0.696 ( 0.000 0.000 4.172) 4.172 0.710 ( 0.000 0.000 4.580) 4.580 0.749 ( 0.000 0.000 0.614) 0.614 0.817 ( 0.000 0.000 1.788) 1.788 0.849 ( 0.000 0.000 7.026) 7.026 0.868 ( 0.000 0.000 0.435) 0.435 0.897 ( 0.000 0.000 6.482) 6.482 0.907 ( 0.000 0.000 2.170) 2.170 0.946 ( 0.000 0.000 -1.768) 1.768 0.947 ( 0.000 0.000 3.359) 3.359 0.981 ( 0.000 0.000 -5.892) 5.892 0.988 ( 0.000 0.000 4.220) 4.220 1.031 ( 0.000 0.000 0.549) 0.549 1.075 ( 0.000 0.000 2.356) 2.356 1.103 ( 0.000 0.000 -7.223) 7.223 1.104 ( 0.000 0.000 4.203) 4.203 1.109 ( 0.000 0.000 -1.338) 1.338 1.145 ( 0.000 0.000 0.150) 0.150 1.169 ( 0.000 0.000 -2.372) 2.372 1.171 ( 0.000 0.000 -0.547) 0.547 1.209 ( 0.000 0.000 -1.991) 1.991 1.214 ( 0.000 0.000 -1.838) 1.838 1.255 ( 0.000 0.000 -0.203) 0.203 1.263 ( 0.000 0.000 -0.315) 0.315 1.281 ( 0.000 0.000 -2.761) 2.761 1.314 ( 0.000 0.000 1.344) 1.344 1.366 ( 0.000 0.000 -0.842) 0.842 1.388 ( 0.000 0.000 -2.347) 2.347 1.451 ( 0.000 0.000 -3.304) 3.304 1.459 ( 0.000 0.000 -4.842) 4.842 1.502 ( 0.000 0.000 3.124) 3.124 1.506 ( 0.000 0.000 1.332) 1.332 1.546 ( 0.000 0.000 -0.384) 0.384 1.550 ( 0.000 0.000 -2.689) 2.689 1.573 ( 0.000 0.000 0.478) 0.478 1.618 ( 0.000 0.000 -0.894) 0.894 1.618 ( 0.000 0.000 -3.713) 3.713 1.639 ( 0.000 0.000 0.537) 0.537 1.661 ( 0.000 0.000 -6.499) 6.499 1.678 ( 0.000 0.000 -2.884) 2.884 1.699 ( 0.000 0.000 1.957) 1.957 1.704 ( 0.000 0.000 0.718) 0.718 1.760 ( 0.000 0.000 -1.020) 1.020 1.771 ( 0.000 0.000 -1.295) 1.295 1.798 ( 0.000 0.000 0.717) 0.717 1.854 ( 0.000 0.000 2.662) 2.662 1.860 ( 0.000 0.000 4.676) 4.676 1.887 ( 0.000 0.000 -1.090) 1.090 2.012 ( 0.000 0.000 -2.345) 2.345 2.017 ( 0.000 0.000 -2.014) 2.014 2.020 ( 0.000 0.000 -0.773) 0.773 2.033 ( 0.000 0.000 -0.437) 0.437 2.091 ( 0.000 0.000 0.936) 0.936 2.094 ( 0.000 0.000 1.338) 1.338 2.109 ( 0.000 0.000 -1.825) 1.825 2.136 ( 0.000 0.000 2.628) 2.628 2.137 ( 0.000 0.000 0.291) 0.291 2.173 ( 0.000 0.000 1.733) 1.733 2.176 ( 0.000 0.000 0.169) 0.169 2.182 ( 0.000 0.000 -2.096) 2.096 2.201 ( 0.000 0.000 2.963) 2.963 2.207 ( 0.000 0.000 1.816) 1.816 2.243 ( 0.000 0.000 -0.348) 0.348 2.260 ( 0.000 0.000 -2.078) 2.078 2.262 ( 0.000 0.000 3.166) 3.166 2.294 ( 0.000 0.000 -0.029) 0.029 2.315 ( 0.000 0.000 -3.923) 3.923 2.352 ( 0.000 0.000 -0.526) 0.526 2.360 ( 0.000 0.000 -3.479) 3.479 2.363 ( 0.000 0.000 2.603) 2.603 2.374 ( 0.000 0.000 2.724) 2.724 2.453 ( 0.000 0.000 -1.087) 1.087 2.462 ( 0.000 0.000 -1.699) 1.699 2.504 ( 0.000 0.000 3.824) 3.824 2.505 ( 0.000 0.000 1.214) 1.214 2.543 ( 0.000 0.000 -1.191) 1.191 2.564 ( 0.000 0.000 3.391) 3.391 2.586 ( 0.000 0.000 -1.237) 1.237 2.618 ( 0.000 0.000 2.939) 2.939 2.627 ( 0.000 0.000 -0.414) 0.414 2.651 ( 0.000 0.000 -0.951) 0.951 2.667 ( 0.000 0.000 -2.192) 2.192 2.669 ( 0.000 0.000 2.481) 2.481 2.672 ( 0.000 0.000 1.445) 1.445 2.714 ( 0.000 0.000 -1.761) 1.761 2.733 ( 0.000 0.000 -2.133) 2.133 2.750 ( 0.000 0.000 -1.672) 1.672 2.778 ( 0.000 0.000 -2.393) 2.393 2.782 ( 0.000 0.000 1.334) 1.334 2.841 ( 0.000 0.000 -0.303) 0.303 2.874 ( 0.000 0.000 -2.558) 2.558 2.908 ( 0.000 0.000 -3.997) 3.997 2.979 ( 0.000 0.000 -1.082) 1.082 2.994 ( 0.000 0.000 -4.220) 4.220 3.042 ( 0.000 0.000 -1.649) 1.649 3.052 ( 0.000 0.000 -1.694) 1.694 3.112 ( 0.000 0.000 0.561) 0.561 3.113 ( 0.000 0.000 0.476) 0.476 3.150 ( 0.000 0.000 0.383) 0.383 3.172 ( 0.000 0.000 -3.040) 3.040 3.174 ( 0.000 0.000 0.274) 0.274 3.192 ( 0.000 0.000 -0.805) 0.805 3.199 ( 0.000 0.000 -0.989) 0.989 3.202 ( 0.000 0.000 0.251) 0.251 3.453 ( 0.000 0.000 1.916) 1.916 3.470 ( 0.000 0.000 1.866) 1.866 3.547 ( 0.000 0.000 -1.661) 1.661 3.565 ( 0.000 0.000 -1.958) 1.958 3.856 ( 0.000 0.000 -0.390) 0.390 3.866 ( 0.000 0.000 -0.805) 0.805 3.873 ( 0.000 0.000 -0.206) 0.206 3.884 ( 0.000 0.000 -0.708) 0.708 3.965 ( 0.000 0.000 0.591) 0.591 3.972 ( 0.000 0.000 0.007) 0.007 4.000 ( 0.000 0.000 -0.251) 0.251 4.002 ( 0.000 0.000 0.132) 0.132 4.408 ( 0.000 0.000 0.218) 0.218 4.426 ( 0.000 0.000 -0.363) 0.363 4.431 ( 0.000 0.000 -0.042) 0.042 4.432 ( 0.000 0.000 -0.272) 0.272 5.091 ( 0.000 0.000 1.971) 1.971 5.100 ( 0.000 0.000 1.819) 1.819 5.125 ( 0.000 0.000 0.940) 0.940 5.127 ( 0.000 0.000 0.309) 0.309 6.678 ( 0.000 0.000 -0.133) 0.133 6.683 ( 0.000 0.000 -0.372) 0.372 6.688 ( 0.000 0.000 -0.449) 0.449 6.692 ( 0.000 0.000 -0.599) 0.599 6.890 ( 0.000 0.000 0.494) 0.494 6.928 ( 0.000 0.000 -1.147) 1.147 6.938 ( 0.000 0.000 0.757) 0.757 7.003 ( 0.000 0.000 -2.464) 2.464 7.052 ( 0.000 0.000 0.344) 0.344 7.058 ( 0.000 0.000 0.139) 0.139 7.106 ( 0.000 0.000 0.063) 0.063 7.114 ( 0.000 0.000 -0.216) 0.216 7.424 ( 0.000 0.000 1.546) 1.546 7.432 ( 0.000 0.000 1.401) 1.401 7.435 ( 0.000 0.000 1.649) 1.649 7.508 ( 0.000 0.000 -1.724) 1.724 ======================= Grid point 31 (14/24) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.426 ( 1.630 0.000 4.138) 4.448 0.471 ( -2.854 0.000 3.064) 4.188 0.517 ( 4.816 0.000 7.155) 8.625 0.553 ( 4.408 0.000 8.247) 9.351 0.616 ( -6.197 0.000 4.974) 7.946 0.640 ( -5.036 0.000 5.497) 7.455 0.811 ( 3.414 0.000 -0.858) 3.521 0.847 ( 2.259 0.000 1.669) 2.808 0.870 ( -2.314 0.000 1.636) 2.834 0.872 ( -0.428 0.000 0.973) 1.063 0.920 ( 1.384 0.000 0.158) 1.393 0.929 ( 4.686 0.000 4.250) 6.326 0.943 ( -0.910 0.000 0.118) 0.917 0.947 ( 3.774 0.000 5.574) 6.732 0.995 ( 2.339 0.000 -2.005) 3.080 0.996 ( -1.548 0.000 4.508) 4.766 1.037 ( -1.883 0.000 2.433) 3.076 1.052 ( -3.481 0.000 -0.956) 3.610 1.060 ( 0.577 0.000 1.704) 1.799 1.100 ( -1.307 0.000 1.888) 2.296 1.126 ( -0.461 0.000 1.125) 1.216 1.138 ( 1.627 0.000 -1.775) 2.408 1.161 ( -0.920 0.000 -2.257) 2.438 1.163 ( -1.522 0.000 -0.123) 1.527 1.193 ( -1.045 0.000 -2.303) 2.529 1.212 ( -2.593 0.000 -1.586) 3.040 1.233 ( 1.951 0.000 -1.127) 2.254 1.274 ( 1.003 0.000 -3.395) 3.540 1.278 ( -3.010 0.000 0.412) 3.038 1.287 ( 0.005 0.000 -2.557) 2.557 1.378 ( 1.164 0.000 -0.272) 1.195 1.391 ( -0.030 0.000 -1.013) 1.014 1.465 ( 1.028 0.000 -2.260) 2.483 1.478 ( 0.670 0.000 -4.452) 4.502 1.505 ( 1.086 0.000 -0.337) 1.137 1.516 ( -0.281 0.000 1.449) 1.476 1.522 ( 0.386 0.000 2.590) 2.618 1.540 ( -1.517 0.000 -3.377) 3.702 1.542 ( -1.189 0.000 0.602) 1.333 1.582 ( -3.488 0.000 0.920) 3.607 1.620 ( 0.305 0.000 -3.909) 3.921 1.636 ( -1.660 0.000 -5.161) 5.422 1.665 ( 1.905 0.000 -1.005) 2.154 1.681 ( 0.079 0.000 -2.061) 2.062 1.721 ( 2.340 0.000 1.950) 3.046 1.762 ( -1.334 0.000 1.125) 1.745 1.762 ( 3.659 0.000 -0.206) 3.664 1.785 ( 0.978 0.000 -1.198) 1.546 1.816 ( 2.922 0.000 -1.603) 3.333 1.822 ( -1.107 0.000 1.419) 1.799 1.849 ( -2.317 0.000 1.802) 2.936 1.868 ( -2.304 0.000 -1.787) 2.916 2.010 ( 0.173 0.000 -0.978) 0.994 2.017 ( -0.308 0.000 -1.005) 1.051 2.020 ( 0.782 0.000 -1.001) 1.270 2.057 ( -2.979 0.000 -2.389) 3.819 2.081 ( -0.095 0.000 -0.004) 0.095 2.089 ( -0.605 0.000 0.430) 0.743 2.098 ( 4.922 0.000 1.126) 5.049 2.148 ( -0.379 0.000 0.773) 0.861 2.157 ( 1.307 0.000 2.549) 2.865 2.172 ( 0.958 0.000 -0.634) 1.149 2.172 ( -0.339 0.000 2.115) 2.142 2.198 ( -0.063 0.000 2.273) 2.274 2.201 ( -0.460 0.000 2.040) 2.091 2.220 ( -1.582 0.000 -0.138) 1.588 2.233 ( 1.643 0.000 -0.104) 1.647 2.262 ( 2.107 0.000 -0.143) 2.112 2.265 ( -0.902 0.000 -1.860) 2.067 2.302 ( -1.856 0.000 -0.983) 2.100 2.317 ( 1.077 0.000 0.506) 1.190 2.324 ( -0.493 0.000 0.748) 0.896 2.360 ( -0.662 0.000 2.830) 2.906 2.372 ( 1.679 0.000 -0.378) 1.721 2.375 ( -0.859 0.000 -1.735) 1.936 2.418 ( -3.229 0.000 -1.204) 3.446 2.457 ( 1.357 0.000 -1.036) 1.707 2.490 ( -1.609 0.000 0.378) 1.653 2.532 ( 1.710 0.000 3.231) 3.656 2.549 ( 0.739 0.000 -0.990) 1.235 2.554 ( -0.945 0.000 3.354) 3.485 2.572 ( -1.573 0.000 -1.414) 2.116 2.620 ( -0.107 0.000 -0.143) 0.179 2.624 ( 0.758 0.000 2.882) 2.980 2.632 ( -1.388 0.000 0.262) 1.413 2.640 ( -0.915 0.000 2.215) 2.396 2.701 ( 2.434 0.000 -0.458) 2.476 2.704 ( 1.231 0.000 -1.403) 1.867 2.714 ( -0.138 0.000 -1.595) 1.601 2.729 ( -0.679 0.000 -1.679) 1.811 2.752 ( 0.326 0.000 -1.998) 2.024 2.766 ( -1.166 0.000 -2.372) 2.643 2.803 ( 1.765 0.000 0.409) 1.812 2.829 ( -1.179 0.000 -0.404) 1.246 2.886 ( 0.943 0.000 -3.282) 3.415 2.901 ( -0.737 0.000 -3.882) 3.952 2.980 ( 0.623 0.000 -1.842) 1.945 2.998 ( -0.721 0.000 -2.600) 2.698 3.033 ( 0.342 0.000 -1.514) 1.552 3.048 ( -0.796 0.000 -1.801) 1.969 3.120 ( 0.719 0.000 0.412) 0.829 3.129 ( 1.662 0.000 0.337) 1.695 3.136 ( -1.086 0.000 0.347) 1.140 3.158 ( -1.427 0.000 -0.758) 1.616 3.185 ( 0.851 0.000 0.306) 0.904 3.197 ( -0.540 0.000 0.275) 0.606 3.197 ( 0.708 0.000 -1.981) 2.103 3.205 ( 0.051 0.000 -1.950) 1.950 3.457 ( 0.421 0.000 1.892) 1.938 3.466 ( -0.428 0.000 1.865) 1.913 3.552 ( 0.493 0.000 -1.724) 1.794 3.561 ( -0.457 0.000 -1.875) 1.930 3.857 ( 0.142 0.000 -0.391) 0.416 3.861 ( -0.297 0.000 -0.496) 0.579 3.878 ( 0.347 0.000 -0.537) 0.639 3.882 ( -0.187 0.000 -0.685) 0.710 3.968 ( 0.225 0.000 0.408) 0.467 3.971 ( -0.114 0.000 0.109) 0.157 4.000 ( -0.017 0.000 -0.114) 0.115 4.000 ( -0.107 0.000 0.079) 0.133 4.412 ( 0.379 0.000 0.194) 0.426 4.420 ( -0.516 0.000 0.023) 0.516 4.431 ( 0.073 0.000 -0.383) 0.390 4.432 ( -0.006 0.000 -0.274) 0.274 5.093 ( 0.231 0.000 1.921) 1.935 5.098 ( -0.221 0.000 1.846) 1.860 5.125 ( 0.054 0.000 0.809) 0.811 5.126 ( -0.066 0.000 0.497) 0.502 6.679 ( 0.123 0.000 -0.208) 0.242 6.682 ( -0.151 0.000 -0.341) 0.373 6.687 ( 0.016 0.000 -0.470) 0.470 6.690 ( -0.205 0.000 -0.562) 0.598 6.902 ( 1.222 0.000 0.681) 1.399 6.925 ( -1.167 0.000 0.796) 1.412 6.951 ( 2.046 0.000 -1.702) 2.661 6.987 ( -1.744 0.000 -2.307) 2.892 7.054 ( 0.181 0.000 0.308) 0.357 7.057 ( -0.142 0.000 0.206) 0.250 7.107 ( 0.190 0.000 -0.023) 0.192 7.111 ( -0.229 0.000 -0.161) 0.280 7.423 ( 0.019 0.000 1.606) 1.606 7.425 ( -0.242 0.000 1.748) 1.765 7.456 ( 1.771 0.000 0.717) 1.911 7.490 ( -1.839 0.000 -0.755) 1.988 ======================= Grid point 33 (15/24) ======================= q-point: ( 0.00 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 0.000 3.425 3.987) 5.257 0.507 ( 0.000 3.663 7.076) 7.968 0.516 ( 0.000 2.112 7.438) 7.732 0.561 ( 0.000 3.542 -0.498) 3.577 0.673 ( 0.000 -1.095 3.989) 4.137 0.698 ( 0.000 -0.955 1.818) 2.054 0.778 ( 0.000 2.612 0.893) 2.760 0.834 ( 0.000 -2.455 1.001) 2.651 0.842 ( 0.000 -2.950 6.154) 6.824 0.845 ( 0.000 1.688 3.528) 3.911 0.890 ( 0.000 0.390 1.851) 1.891 0.908 ( 0.000 0.702 7.395) 7.428 0.916 ( 0.000 -4.139 -1.289) 4.335 0.935 ( 0.000 -1.475 -2.048) 2.524 0.984 ( 0.000 4.603 5.353) 7.060 0.995 ( 0.000 -2.244 -2.530) 3.381 1.028 ( 0.000 -1.463 2.722) 3.091 1.066 ( 0.000 -1.183 -3.821) 4.000 1.068 ( 0.000 -1.752 -0.399) 1.797 1.123 ( 0.000 1.047 2.892) 3.076 1.130 ( 0.000 2.036 -1.515) 2.538 1.146 ( 0.000 2.436 2.311) 3.358 1.156 ( 0.000 1.784 -0.509) 1.855 1.199 ( 0.000 0.819 0.182) 0.839 1.211 ( 0.000 0.063 -0.921) 0.923 1.241 ( 0.000 0.174 1.114) 1.127 1.256 ( 0.000 -0.228 -0.212) 0.311 1.272 ( 0.000 1.326 -3.204) 3.467 1.282 ( 0.000 -0.399 -1.588) 1.637 1.315 ( 0.000 0.931 -0.552) 1.083 1.403 ( 0.000 1.472 -3.641) 3.927 1.424 ( 0.000 5.347 -1.618) 5.587 1.458 ( 0.000 -0.751 -3.469) 3.549 1.480 ( 0.000 1.516 -3.767) 4.060 1.492 ( 0.000 -0.474 0.277) 0.549 1.500 ( 0.000 -0.061 0.387) 0.392 1.542 ( 0.000 -0.533 1.218) 1.330 1.544 ( 0.000 -0.097 2.041) 2.043 1.588 ( 0.000 1.542 -2.393) 2.847 1.599 ( 0.000 -1.485 -1.848) 2.371 1.620 ( 0.000 0.647 -2.465) 2.549 1.623 ( 0.000 -2.346 -3.891) 4.544 1.662 ( 0.000 0.868 -1.131) 1.425 1.698 ( 0.000 0.631 -3.214) 3.276 1.702 ( 0.000 0.326 -0.065) 0.332 1.711 ( 0.000 0.814 -0.561) 0.989 1.752 ( 0.000 -0.593 -0.732) 0.942 1.753 ( 0.000 -1.410 0.310) 1.443 1.787 ( 0.000 -0.919 0.120) 0.927 1.826 ( 0.000 -2.085 2.257) 3.073 1.854 ( 0.000 -0.766 3.273) 3.362 1.890 ( 0.000 -1.313 -2.008) 2.400 1.969 ( 0.000 -2.085 -0.789) 2.229 1.998 ( 0.000 -0.401 -1.482) 1.536 2.029 ( 0.000 -3.097 1.024) 3.262 2.046 ( 0.000 -1.091 -1.115) 1.561 2.049 ( 0.000 -0.786 -0.811) 1.130 2.073 ( 0.000 -0.617 0.717) 0.946 2.125 ( 0.000 0.389 -1.550) 1.598 2.133 ( 0.000 0.079 1.441) 1.443 2.136 ( 0.000 -0.491 1.750) 1.818 2.163 ( 0.000 -0.318 1.289) 1.327 2.185 ( 0.000 -0.135 -0.321) 0.348 2.186 ( 0.000 0.714 -0.222) 0.747 2.193 ( 0.000 0.250 0.985) 1.016 2.239 ( 0.000 2.697 0.666) 2.778 2.262 ( 0.000 2.206 0.578) 2.281 2.278 ( 0.000 1.447 -0.456) 1.517 2.286 ( 0.000 -0.019 3.435) 3.436 2.303 ( 0.000 2.510 -0.582) 2.577 2.312 ( 0.000 0.183 -0.617) 0.643 2.362 ( 0.000 0.910 0.208) 0.933 2.363 ( 0.000 0.586 -1.832) 1.923 2.374 ( 0.000 1.113 1.854) 2.162 2.388 ( 0.000 1.253 1.001) 1.604 2.451 ( 0.000 -0.140 -0.637) 0.652 2.463 ( 0.000 -0.388 -1.158) 1.222 2.466 ( 0.000 -2.471 2.364) 3.419 2.506 ( 0.000 0.347 -0.091) 0.359 2.521 ( 0.000 -1.983 0.630) 2.081 2.566 ( 0.000 -1.270 1.435) 1.916 2.592 ( 0.000 -3.711 -0.011) 3.711 2.603 ( 0.000 -0.069 0.291) 0.299 2.617 ( 0.000 1.968 -0.243) 1.982 2.642 ( 0.000 -1.591 -0.641) 1.716 2.647 ( 0.000 -0.546 -0.369) 0.659 2.666 ( 0.000 -0.053 1.090) 1.091 2.701 ( 0.000 1.454 -0.376) 1.502 2.721 ( 0.000 -0.999 -2.371) 2.573 2.732 ( 0.000 1.571 -0.775) 1.752 2.742 ( 0.000 -1.082 -2.454) 2.682 2.764 ( 0.000 -0.835 -1.928) 2.101 2.811 ( 0.000 2.536 1.065) 2.751 2.855 ( 0.000 1.359 0.883) 1.621 2.885 ( 0.000 0.702 -1.653) 1.796 2.900 ( 0.000 -0.610 -3.184) 3.242 2.989 ( 0.000 1.036 -1.322) 1.679 2.992 ( 0.000 0.256 -3.252) 3.262 3.034 ( 0.000 -0.826 -1.543) 1.750 3.049 ( 0.000 -0.265 -1.568) 1.590 3.102 ( 0.000 -0.934 0.076) 0.938 3.126 ( 0.000 -0.070 -0.391) 0.397 3.145 ( 0.000 -2.275 -2.079) 3.082 3.160 ( 0.000 -0.598 -1.070) 1.226 3.162 ( 0.000 0.269 -0.012) 0.269 3.180 ( 0.000 -0.309 -0.497) 0.585 3.207 ( 0.000 0.932 -0.003) 0.932 3.210 ( 0.000 0.499 0.557) 0.748 3.470 ( 0.000 1.556 1.229) 1.983 3.488 ( 0.000 1.769 1.108) 2.087 3.542 ( 0.000 -0.542 -1.541) 1.633 3.562 ( 0.000 -0.390 -1.742) 1.785 3.867 ( 0.000 0.850 -0.759) 1.140 3.870 ( 0.000 0.386 -0.718) 0.815 3.877 ( 0.000 0.487 -0.312) 0.578 3.886 ( 0.000 0.215 -0.683) 0.716 3.967 ( 0.000 0.223 0.489) 0.538 3.974 ( 0.000 0.194 0.090) 0.214 3.995 ( 0.000 -0.518 -0.141) 0.537 3.998 ( 0.000 -0.409 0.174) 0.444 4.408 ( 0.000 -0.022 0.190) 0.191 4.422 ( 0.000 -0.396 -0.232) 0.459 4.424 ( 0.000 -0.645 0.108) 0.654 4.427 ( 0.000 -0.430 -0.361) 0.562 5.092 ( 0.000 0.081 1.827) 1.829 5.100 ( 0.000 0.048 1.708) 1.709 5.118 ( 0.000 -0.733 0.815) 1.096 5.120 ( 0.000 -0.533 0.861) 1.012 6.678 ( 0.000 0.084 -0.193) 0.210 6.683 ( 0.000 0.026 -0.422) 0.423 6.687 ( 0.000 -0.078 -0.492) 0.498 6.690 ( 0.000 -0.183 -0.594) 0.622 6.890 ( 0.000 0.002 0.387) 0.387 6.920 ( 0.000 -0.731 -0.956) 1.203 6.937 ( 0.000 -0.083 0.744) 0.749 6.982 ( 0.000 -1.694 -1.262) 2.112 7.070 ( 0.000 1.685 -0.274) 1.707 7.080 ( 0.000 1.715 -0.697) 1.851 7.112 ( 0.000 0.509 -0.185) 0.541 7.119 ( 0.000 0.447 -0.380) 0.586 7.422 ( 0.000 -0.067 1.458) 1.460 7.427 ( 0.000 -0.445 1.426) 1.494 7.430 ( 0.000 -0.498 1.652) 1.725 7.486 ( 0.000 -2.123 -0.688) 2.232 ======================= Grid point 34 (16/24) ======================= q-point: ( 0.33 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 2.141 3.478 2.747) 4.922 0.515 ( -2.654 3.509 0.896) 4.490 0.533 ( 3.079 1.920 4.305) 5.630 0.583 ( 2.213 1.665 4.001) 4.866 0.618 ( -2.497 2.694 6.593) 7.548 0.670 ( -3.137 2.037 4.312) 5.708 0.819 ( 2.104 0.283 0.877) 2.297 0.832 ( 1.273 -2.639 2.690) 3.977 0.859 ( 0.142 -0.020 1.666) 1.672 0.861 ( -0.131 -1.020 4.228) 4.352 0.892 ( -0.305 -3.388 0.442) 3.430 0.901 ( 1.510 -2.370 1.751) 3.311 0.925 ( 2.139 -0.008 4.949) 5.391 0.950 ( -0.835 -1.122 -0.452) 1.471 0.967 ( -0.192 -1.138 0.889) 1.457 0.991 ( -2.216 -2.119 1.159) 3.278 1.040 ( 2.573 2.506 1.660) 3.957 1.058 ( 1.669 -1.362 -2.152) 3.045 1.097 ( -2.194 2.705 0.778) 3.569 1.111 ( 0.547 1.637 1.845) 2.526 1.119 ( -0.973 1.794 1.402) 2.476 1.142 ( -0.418 -0.279 2.428) 2.479 1.157 ( -0.710 -0.635 -0.132) 0.962 1.182 ( -1.296 1.225 0.521) 1.858 1.199 ( -0.734 0.999 -1.936) 2.299 1.215 ( -1.815 0.191 -1.372) 2.283 1.234 ( 0.400 0.207 -2.166) 2.212 1.261 ( -1.189 -0.001 -1.265) 1.736 1.299 ( 1.540 1.389 -1.583) 2.609 1.322 ( -0.555 2.187 -0.973) 2.457 1.409 ( 0.704 1.336 -2.349) 2.793 1.422 ( -0.452 3.515 -1.306) 3.777 1.464 ( 0.383 -0.216 -2.926) 2.959 1.470 ( -0.584 -0.153 -2.883) 2.945 1.496 ( 0.791 -0.744 0.337) 1.137 1.512 ( -0.492 0.648 -0.460) 0.935 1.534 ( 0.520 0.952 1.231) 1.640 1.538 ( 0.049 -0.339 0.253) 0.426 1.581 ( -0.746 2.342 -1.167) 2.720 1.587 ( -1.377 1.035 -0.188) 1.733 1.623 ( 0.040 -0.067 -3.913) 3.913 1.628 ( -0.608 -0.030 -3.731) 3.780 1.658 ( 2.006 -0.825 -0.275) 2.187 1.690 ( -1.221 0.358 -1.406) 1.897 1.719 ( 1.662 -0.262 1.034) 1.974 1.743 ( 0.075 -1.401 0.204) 1.417 1.759 ( 2.087 -0.062 -0.580) 2.167 1.779 ( -0.293 -0.807 0.150) 0.871 1.788 ( 1.366 -2.131 -0.793) 2.652 1.804 ( 0.486 -1.373 -0.221) 1.473 1.843 ( -1.613 -1.320 0.544) 2.154 1.862 ( -2.673 -1.698 -2.055) 3.775 1.972 ( 0.546 -1.739 -1.113) 2.135 1.991 ( -1.216 -0.744 -1.303) 1.931 2.045 ( 0.988 -2.226 0.545) 2.496 2.048 ( 0.517 -1.186 -0.618) 1.434 2.061 ( 0.430 -1.355 -1.314) 1.936 2.085 ( -1.157 0.299 0.220) 1.215 2.098 ( 1.904 0.023 -0.564) 1.986 2.128 ( -0.966 -1.441 0.720) 1.878 2.151 ( 0.266 -0.816 1.046) 1.353 2.156 ( -0.208 -0.097 1.738) 1.753 2.167 ( 0.478 0.106 0.406) 0.636 2.188 ( -0.823 -0.595 0.387) 1.086 2.236 ( 1.781 2.019 0.683) 2.778 2.246 ( 1.496 2.125 1.539) 3.020 2.262 ( -0.423 2.956 1.480) 3.333 2.271 ( 0.741 1.283 1.857) 2.375 2.293 ( -0.614 2.075 -0.618) 2.251 2.310 ( -0.969 0.921 -0.682) 1.501 2.333 ( 2.223 1.414 0.347) 2.657 2.339 ( -0.518 1.468 0.658) 1.690 2.356 ( -0.599 0.081 2.387) 2.462 2.373 ( -0.895 0.318 -0.929) 1.328 2.394 ( 0.784 1.413 -0.177) 1.626 2.425 ( -2.521 0.270 -1.150) 2.784 2.449 ( 0.571 -0.816 -0.433) 1.086 2.469 ( -0.806 -1.914 0.989) 2.301 2.501 ( 0.235 -2.009 0.540) 2.093 2.517 ( -1.080 -1.683 0.475) 2.055 2.573 ( 0.545 -0.596 1.597) 1.790 2.582 ( -0.492 -1.008 0.960) 1.476 2.599 ( -0.399 -0.678 -0.214) 0.815 2.612 ( -0.438 -0.780 -0.109) 0.901 2.630 ( -0.483 -0.322 1.486) 1.595 2.637 ( -0.455 0.354 -0.374) 0.687 2.692 ( 2.064 -0.453 -1.390) 2.529 2.714 ( -0.156 -0.078 -1.673) 1.682 2.724 ( 0.705 -0.023 -1.440) 1.604 2.733 ( -0.129 0.960 -0.997) 1.390 2.746 ( 0.556 -0.578 -2.078) 2.228 2.758 ( -0.643 -0.461 -2.012) 2.162 2.825 ( 1.337 2.123 0.828) 2.642 2.846 ( -0.922 1.593 0.638) 1.949 2.889 ( 0.343 0.356 -2.235) 2.289 2.895 ( -0.427 -0.272 -3.036) 3.078 2.985 ( 0.339 0.609 -1.898) 2.022 2.998 ( -0.564 0.236 -2.345) 2.423 3.031 ( 0.451 -0.152 -1.204) 1.295 3.044 ( -0.696 -0.276 -1.577) 1.745 3.111 ( 0.813 -1.401 -0.344) 1.656 3.123 ( -0.489 -1.412 -0.651) 1.630 3.142 ( 0.324 -0.224 -0.910) 0.991 3.153 ( -0.637 -0.421 -1.113) 1.349 3.180 ( 1.036 -0.573 -0.383) 1.244 3.184 ( 0.349 -0.363 -0.423) 0.657 3.202 ( -0.336 0.791 0.075) 0.863 3.206 ( -0.505 0.491 0.377) 0.799 3.475 ( 0.487 1.642 1.148) 2.061 3.484 ( -0.423 1.747 1.092) 2.103 3.548 ( 0.540 -0.496 -1.588) 1.749 3.558 ( -0.493 -0.420 -1.689) 1.809 3.867 ( 0.054 0.803 -0.673) 1.049 3.868 ( -0.110 0.708 -0.655) 0.971 3.880 ( 0.259 0.252 -0.495) 0.613 3.884 ( -0.189 0.195 -0.653) 0.707 3.969 ( 0.196 0.188 0.376) 0.464 3.972 ( -0.125 0.174 0.172) 0.275 3.995 ( 0.030 -0.468 -0.039) 0.471 3.996 ( -0.119 -0.414 0.121) 0.448 4.410 ( 0.267 -0.125 0.207) 0.361 4.416 ( -0.412 -0.344 0.141) 0.555 4.426 ( 0.112 -0.536 -0.289) 0.619 4.427 ( -0.030 -0.483 -0.341) 0.592 5.094 ( 0.223 0.072 1.789) 1.804 5.098 ( -0.214 0.056 1.730) 1.744 5.119 ( 0.038 -0.678 0.836) 1.077 5.119 ( -0.038 -0.577 0.859) 1.036 6.679 ( 0.108 0.070 -0.271) 0.300 6.682 ( -0.138 0.034 -0.393) 0.418 6.687 ( 0.010 -0.076 -0.510) 0.516 6.688 ( -0.162 -0.133 -0.574) 0.611 6.901 ( 1.238 0.029 0.530) 1.347 6.924 ( -1.077 -0.017 0.641) 1.253 6.938 ( 1.598 -1.084 -1.085) 2.215 6.968 ( -1.450 -1.541 -1.277) 2.471 7.073 ( 0.254 1.699 -0.351) 1.754 7.078 ( -0.236 1.721 -0.564) 1.826 7.113 ( 0.162 0.485 -0.242) 0.565 7.117 ( -0.209 0.458 -0.341) 0.608 7.421 ( -0.003 -0.152 1.547) 1.554 7.423 ( -0.172 -0.172 1.682) 1.700 7.446 ( 1.379 -0.978 0.934) 1.932 7.472 ( -1.394 -1.708 -0.066) 2.206 ======================= Grid point 36 (17/24) ======================= q-point: ( 0.00 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 0.000 3.110 1.298) 3.370 0.548 ( 0.000 0.237 0.889) 0.920 0.593 ( 0.000 5.648 5.207) 7.682 0.601 ( 0.000 2.009 0.724) 2.135 0.667 ( 0.000 -2.639 1.948) 3.281 0.694 ( 0.000 1.114 1.496) 1.866 0.745 ( 0.000 -4.129 6.831) 7.982 0.785 ( 0.000 -3.231 0.464) 3.264 0.827 ( 0.000 2.525 1.903) 3.162 0.854 ( 0.000 0.034 0.392) 0.394 0.875 ( 0.000 -0.856 0.709) 1.111 0.895 ( 0.000 -1.826 -0.175) 1.834 0.899 ( 0.000 0.607 -0.002) 0.607 0.947 ( 0.000 -4.118 2.654) 4.899 0.969 ( 0.000 0.214 -0.887) 0.912 0.981 ( 0.000 4.227 4.914) 6.482 1.019 ( 0.000 -1.306 -0.463) 1.385 1.088 ( 0.000 5.569 4.827) 7.370 1.089 ( 0.000 -3.005 1.210) 3.239 1.117 ( 0.000 1.249 -0.422) 1.319 1.164 ( 0.000 0.963 2.713) 2.879 1.179 ( 0.000 -0.525 3.408) 3.448 1.194 ( 0.000 2.326 1.951) 3.036 1.210 ( 0.000 0.792 0.079) 0.795 1.222 ( 0.000 0.097 2.418) 2.420 1.238 ( 0.000 -1.674 0.143) 1.680 1.242 ( 0.000 0.194 0.282) 0.342 1.251 ( 0.000 -1.458 -1.316) 1.964 1.318 ( 0.000 3.509 -3.611) 5.035 1.356 ( 0.000 2.364 -3.623) 4.326 1.396 ( 0.000 -2.029 -4.684) 5.105 1.441 ( 0.000 -3.715 -3.153) 4.872 1.462 ( 0.000 2.313 -0.832) 2.458 1.500 ( 0.000 0.461 -0.412) 0.618 1.509 ( 0.000 1.624 -0.312) 1.653 1.514 ( 0.000 -0.426 0.006) 0.426 1.544 ( 0.000 0.187 0.957) 0.975 1.553 ( 0.000 2.136 0.264) 2.153 1.583 ( 0.000 -0.834 -2.504) 2.639 1.594 ( 0.000 0.998 -3.449) 3.591 1.597 ( 0.000 -1.069 -0.832) 1.355 1.646 ( 0.000 -2.449 -3.191) 4.022 1.653 ( 0.000 2.959 -2.204) 3.689 1.698 ( 0.000 -1.653 -2.563) 3.050 1.711 ( 0.000 0.543 -1.399) 1.501 1.716 ( 0.000 0.411 -1.225) 1.293 1.749 ( 0.000 1.208 0.807) 1.453 1.756 ( 0.000 1.120 -0.858) 1.411 1.773 ( 0.000 -0.681 -0.863) 1.099 1.786 ( 0.000 -2.338 0.565) 2.405 1.834 ( 0.000 -1.077 0.534) 1.202 1.842 ( 0.000 -2.517 -1.293) 2.829 1.953 ( 0.000 0.307 0.496) 0.583 1.974 ( 0.000 -2.020 1.150) 2.325 1.995 ( 0.000 -0.327 -0.560) 0.649 2.006 ( 0.000 -1.923 -0.685) 2.041 2.049 ( 0.000 0.511 0.017) 0.511 2.062 ( 0.000 -0.778 1.182) 1.415 2.119 ( 0.000 -0.150 -0.516) 0.537 2.123 ( 0.000 -0.670 -0.383) 0.772 2.154 ( 0.000 0.999 0.159) 1.011 2.161 ( 0.000 0.226 0.771) 0.803 2.182 ( 0.000 -0.174 -1.447) 1.457 2.183 ( 0.000 -0.427 -1.443) 1.505 2.229 ( 0.000 2.579 2.648) 3.697 2.269 ( 0.000 -1.622 1.793) 2.418 2.286 ( 0.000 1.861 -0.031) 1.861 2.298 ( 0.000 0.423 0.395) 0.578 2.308 ( 0.000 2.059 1.225) 2.395 2.318 ( 0.000 0.540 0.959) 1.100 2.356 ( 0.000 2.253 2.669) 3.493 2.374 ( 0.000 0.137 1.664) 1.670 2.384 ( 0.000 1.325 1.024) 1.675 2.393 ( 0.000 0.631 1.994) 2.092 2.410 ( 0.000 1.157 -0.170) 1.169 2.429 ( 0.000 -1.353 1.222) 1.823 2.451 ( 0.000 -0.057 0.230) 0.237 2.453 ( 0.000 -0.377 0.048) 0.380 2.490 ( 0.000 -1.058 -0.411) 1.135 2.506 ( 0.000 -1.375 -0.904) 1.646 2.517 ( 0.000 -2.561 -0.354) 2.585 2.523 ( 0.000 -2.067 -0.473) 2.120 2.612 ( 0.000 0.182 -0.089) 0.203 2.616 ( 0.000 -0.738 0.321) 0.804 2.639 ( 0.000 1.074 -0.535) 1.200 2.660 ( 0.000 -0.842 -0.472) 0.965 2.664 ( 0.000 1.858 -1.976) 2.712 2.698 ( 0.000 -1.694 -2.547) 3.059 2.711 ( 0.000 0.157 -0.893) 0.907 2.719 ( 0.000 -0.857 -1.767) 1.964 2.754 ( 0.000 0.484 -1.356) 1.440 2.756 ( 0.000 -0.090 -2.102) 2.104 2.857 ( 0.000 2.147 0.725) 2.267 2.882 ( 0.000 -0.684 -1.098) 1.294 2.883 ( 0.000 1.399 1.510) 2.059 2.898 ( 0.000 -0.205 0.586) 0.621 3.009 ( 0.000 0.765 -1.307) 1.515 3.012 ( 0.000 1.515 -1.378) 2.048 3.019 ( 0.000 -0.407 -2.024) 2.065 3.040 ( 0.000 -0.932 -1.354) 1.643 3.091 ( 0.000 0.303 -1.230) 1.267 3.104 ( 0.000 -1.076 -1.625) 1.949 3.107 ( 0.000 -1.399 -1.714) 2.213 3.120 ( 0.000 -2.496 -1.829) 3.094 3.186 ( 0.000 1.297 0.223) 1.316 3.194 ( 0.000 0.477 -0.013) 0.477 3.218 ( 0.000 0.281 0.638) 0.697 3.219 ( 0.000 0.282 0.390) 0.481 3.501 ( 0.000 1.641 0.055) 1.642 3.523 ( 0.000 1.812 -0.136) 1.817 3.527 ( 0.000 -1.172 -0.973) 1.523 3.549 ( 0.000 -1.079 -1.107) 1.546 3.876 ( 0.000 0.236 -0.563) 0.610 3.877 ( 0.000 0.213 -0.668) 0.701 3.888 ( 0.000 0.461 -0.738) 0.870 3.890 ( 0.000 0.164 -0.747) 0.764 3.974 ( 0.000 0.460 0.257) 0.527 3.979 ( 0.000 0.420 0.145) 0.444 3.984 ( 0.000 -0.610 0.111) 0.620 3.989 ( 0.000 -0.542 0.234) 0.590 4.409 ( 0.000 0.234 0.001) 0.234 4.414 ( 0.000 -0.347 -0.038) 0.349 4.414 ( 0.000 -0.232 0.101) 0.253 4.418 ( 0.000 -0.509 -0.315) 0.599 5.095 ( 0.000 0.327 1.507) 1.542 5.103 ( 0.000 0.250 1.449) 1.470 5.104 ( 0.000 -0.679 1.159) 1.344 5.110 ( 0.000 -0.516 1.178) 1.286 6.681 ( 0.000 0.212 -0.356) 0.414 6.684 ( 0.000 0.050 -0.505) 0.507 6.686 ( 0.000 -0.084 -0.562) 0.568 6.686 ( 0.000 -0.252 -0.545) 0.600 6.893 ( 0.000 0.436 0.023) 0.436 6.905 ( 0.000 -0.818 -0.493) 0.955 6.939 ( 0.000 0.431 0.384) 0.577 6.954 ( 0.000 -1.207 -0.268) 1.237 7.100 ( 0.000 1.340 -0.765) 1.543 7.108 ( 0.000 1.060 -0.908) 1.396 7.117 ( 0.000 0.008 -0.618) 0.618 7.123 ( 0.000 -0.144 -0.722) 0.736 7.420 ( 0.000 -0.265 1.459) 1.483 7.420 ( 0.000 -0.284 1.426) 1.454 7.426 ( 0.000 0.489 1.428) 1.509 7.447 ( 0.000 -1.786 0.731) 1.930 ======================= Grid point 37 (18/24) ======================= q-point: ( 0.33 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 1.883 3.098 0.440) 3.652 0.560 ( 1.728 0.269 -0.070) 1.750 0.574 ( -2.344 2.729 -0.974) 3.727 0.602 ( -2.116 0.488 -0.048) 2.173 0.700 ( 3.803 3.026 5.797) 7.565 0.710 ( 1.628 4.147 2.928) 5.332 0.769 ( 2.700 -4.738 5.169) 7.514 0.804 ( 1.651 -0.407 2.780) 3.259 0.812 ( -0.900 -3.927 2.930) 4.981 0.831 ( -2.041 -1.332 3.684) 4.417 0.869 ( -3.011 -0.210 1.881) 3.557 0.873 ( -2.268 -0.582 0.733) 2.453 0.914 ( 0.316 -0.989 0.863) 1.350 0.936 ( 3.588 -1.811 0.577) 4.060 0.944 ( -1.895 1.645 0.971) 2.690 0.995 ( -2.348 -2.226 -0.068) 3.236 1.039 ( 4.099 3.640 2.761) 6.139 1.093 ( 0.381 2.291 1.259) 2.642 1.112 ( 1.259 -2.935 1.251) 3.430 1.123 ( -2.078 -0.650 1.282) 2.527 1.140 ( -0.219 1.324 -0.104) 1.346 1.156 ( -0.842 0.898 1.657) 2.064 1.164 ( -1.996 2.030 0.539) 2.897 1.190 ( -3.032 -0.444 0.612) 3.125 1.222 ( 1.058 1.227 0.942) 1.874 1.233 ( -0.171 1.953 -0.553) 2.037 1.246 ( 0.615 -0.150 -0.602) 0.874 1.256 ( 0.023 -0.552 0.244) 0.604 1.333 ( 1.466 2.557 -1.781) 3.443 1.360 ( -0.904 2.308 -1.555) 2.926 1.389 ( 0.415 -2.899 -3.149) 4.300 1.413 ( -1.973 -2.787 -2.107) 4.012 1.489 ( 1.797 1.930 -1.295) 2.938 1.501 ( 0.028 1.472 -0.389) 1.523 1.509 ( 0.292 0.971 -0.524) 1.141 1.521 ( -0.101 -0.893 0.327) 0.957 1.545 ( 0.084 1.158 -0.683) 1.347 1.552 ( -0.734 3.560 -3.269) 4.889 1.590 ( 0.922 -1.763 -2.310) 3.049 1.610 ( 1.537 1.157 0.471) 1.980 1.620 ( -0.669 -2.007 -3.045) 3.707 1.627 ( 2.481 -0.050 -0.304) 2.500 1.654 ( -0.769 1.397 -0.574) 1.695 1.683 ( -2.056 -1.161 -0.541) 2.423 1.717 ( 1.133 0.303 -0.008) 1.173 1.726 ( 1.256 -0.511 -1.253) 1.846 1.754 ( -0.526 -0.436 -0.344) 0.765 1.760 ( -1.514 -0.663 0.730) 1.807 1.775 ( 1.507 0.509 -1.216) 2.002 1.784 ( 0.643 -0.579 -1.184) 1.466 1.808 ( -1.984 -1.667 -1.019) 2.785 1.817 ( -2.411 -2.335 -1.455) 3.659 1.959 ( 1.627 0.415 -1.543) 2.281 1.983 ( 0.428 -1.345 -1.681) 2.195 2.000 ( 0.134 -0.756 -0.000) 0.768 2.017 ( -1.262 -1.875 -0.292) 2.279 2.050 ( 1.696 0.592 -0.316) 1.824 2.074 ( 1.328 -1.339 0.533) 1.960 2.093 ( -2.400 -0.346 -1.128) 2.675 2.101 ( -1.658 -1.243 -0.046) 2.073 2.155 ( 0.604 0.830 0.935) 1.388 2.164 ( 0.404 0.120 0.556) 0.697 2.170 ( -0.477 0.566 0.326) 0.809 2.181 ( -0.834 -0.400 -0.073) 0.928 2.270 ( 3.015 1.659 2.308) 4.144 2.284 ( 1.359 0.489 2.066) 2.521 2.295 ( 1.081 1.946 0.830) 2.376 2.312 ( -0.057 0.258 0.302) 0.401 2.316 ( 0.176 2.164 1.268) 2.515 2.342 ( 0.595 0.404 0.913) 1.162 2.347 ( 0.249 1.135 2.219) 2.505 2.362 ( -0.745 0.541 1.340) 1.626 2.371 ( -0.098 1.653 1.071) 1.972 2.389 ( -0.636 0.804 0.326) 1.076 2.407 ( -0.265 -0.245 0.767) 0.848 2.418 ( -1.126 -1.045 0.685) 1.682 2.438 ( -0.586 -0.091 0.200) 0.626 2.446 ( -0.712 0.141 -1.059) 1.283 2.466 ( -0.512 -1.530 0.298) 1.640 2.485 ( -2.095 -2.456 -0.431) 3.256 2.544 ( 2.395 -0.785 0.502) 2.570 2.553 ( 2.172 -1.380 0.005) 2.573 2.587 ( -2.294 -0.352 0.607) 2.399 2.597 ( -2.086 -0.974 0.347) 2.328 2.645 ( 0.813 1.663 -1.164) 2.187 2.659 ( -0.573 1.750 -1.754) 2.543 2.676 ( 1.342 -1.423 -1.879) 2.712 2.693 ( -0.600 -1.749 -2.473) 3.088 2.726 ( 1.215 0.102 -1.043) 1.604 2.730 ( 1.166 -0.383 -1.700) 2.097 2.747 ( -0.768 0.167 -1.442) 1.642 2.752 ( -0.737 -0.354 -1.766) 1.946 2.866 ( 0.817 1.990 0.829) 2.306 2.878 ( -0.472 1.623 1.133) 2.035 2.889 ( 0.559 -0.431 -0.664) 0.969 2.897 ( -0.233 -0.246 0.128) 0.362 3.004 ( 0.036 1.411 -1.517) 2.072 3.010 ( -0.546 1.212 -2.177) 2.551 3.026 ( 0.695 -0.638 -1.181) 1.512 3.036 ( -0.419 -1.020 -1.369) 1.757 3.092 ( 0.089 0.075 -1.466) 1.471 3.095 ( -0.452 -0.583 -1.596) 1.758 3.112 ( 0.362 -1.978 -1.557) 2.543 3.118 ( -0.239 -2.262 -1.666) 2.820 3.194 ( 0.748 1.105 0.388) 1.389 3.199 ( 0.393 0.751 0.231) 0.879 3.212 ( -0.551 0.183 0.484) 0.756 3.213 ( -0.490 0.198 0.476) 0.712 3.507 ( 0.618 1.681 -0.029) 1.791 3.518 ( -0.522 1.767 -0.120) 1.847 3.533 ( 0.623 -1.137 -1.017) 1.647 3.544 ( -0.547 -1.091 -1.083) 1.632 3.879 ( 0.274 0.415 -0.670) 0.834 3.880 ( 0.280 0.291 -0.738) 0.841 3.886 ( -0.223 0.302 -0.655) 0.755 3.888 ( -0.282 0.089 -0.706) 0.765 3.975 ( 0.152 0.437 0.262) 0.531 3.978 ( -0.146 0.424 0.223) 0.501 3.985 ( 0.105 -0.592 0.118) 0.613 3.987 ( -0.146 -0.551 0.198) 0.603 4.410 ( 0.070 0.167 0.053) 0.189 4.412 ( -0.146 -0.021 0.101) 0.179 4.416 ( 0.090 -0.481 -0.125) 0.505 4.417 ( -0.076 -0.521 -0.259) 0.587 5.097 ( 0.197 0.307 1.487) 1.531 5.101 ( -0.190 0.269 1.458) 1.495 5.106 ( 0.142 -0.638 1.161) 1.332 5.108 ( -0.137 -0.557 1.170) 1.303 6.682 ( 0.054 0.170 -0.422) 0.458 6.683 ( -0.088 0.087 -0.500) 0.515 6.685 ( -0.035 -0.107 -0.559) 0.570 6.685 ( -0.063 -0.199 -0.554) 0.592 6.905 ( 1.240 0.445 0.127) 1.323 6.918 ( 1.312 -0.917 -0.433) 1.659 6.928 ( -1.134 0.408 0.298) 1.241 6.943 ( -1.217 -1.142 -0.328) 1.701 7.103 ( 0.237 1.337 -0.785) 1.568 7.107 ( -0.158 1.269 -0.869) 1.546 7.118 ( 0.117 -0.169 -0.635) 0.667 7.121 ( -0.219 -0.173 -0.698) 0.752 7.420 ( 0.173 0.098 1.475) 1.488 7.424 ( -0.238 0.387 1.414) 1.485 7.428 ( 0.660 -0.821 1.285) 1.662 7.441 ( -0.667 -1.462 0.927) 1.855 ======================= Grid point 45 (19/24) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 0.000 0.000 -2.513) 2.513 0.493 ( 0.000 0.000 2.513) 2.513 0.640 ( 0.000 0.000 -6.976) 6.976 0.640 ( 0.000 0.000 6.976) 6.976 0.735 ( 0.000 0.000 -9.427) 9.427 0.735 ( 0.000 0.000 9.427) 9.427 0.814 ( 0.000 0.000 -5.152) 5.152 0.814 ( 0.000 0.000 5.152) 5.152 0.842 ( 0.000 0.000 -5.970) 5.970 0.842 ( 0.000 0.000 5.970) 5.970 0.933 ( 0.000 0.000 -0.790) 0.790 0.933 ( 0.000 0.000 0.790) 0.790 0.982 ( 0.000 0.000 -2.669) 2.669 0.982 ( 0.000 0.000 2.669) 2.669 0.993 ( 0.000 0.000 -3.416) 3.416 0.993 ( 0.000 0.000 3.416) 3.416 1.021 ( 0.000 0.000 -2.466) 2.466 1.021 ( 0.000 0.000 2.466) 2.466 1.101 ( 0.000 0.000 -0.401) 0.401 1.101 ( 0.000 0.000 0.401) 0.401 1.139 ( 0.000 0.000 -0.758) 0.758 1.139 ( 0.000 0.000 0.758) 0.758 1.152 ( 0.000 0.000 -0.227) 0.227 1.152 ( 0.000 0.000 0.227) 0.227 1.207 ( 0.000 0.000 -1.584) 1.584 1.207 ( 0.000 0.000 1.584) 1.584 1.239 ( 0.000 0.000 -0.184) 0.184 1.239 ( 0.000 0.000 0.184) 0.184 1.272 ( 0.000 0.000 -5.301) 5.301 1.272 ( 0.000 0.000 5.301) 5.301 1.381 ( 0.000 0.000 -0.421) 0.421 1.381 ( 0.000 0.000 0.421) 0.421 1.422 ( 0.000 0.000 -0.679) 0.679 1.422 ( 0.000 0.000 0.679) 0.679 1.524 ( 0.000 0.000 -0.631) 0.631 1.524 ( 0.000 0.000 0.631) 0.631 1.561 ( 0.000 0.000 -1.133) 1.133 1.561 ( 0.000 0.000 1.133) 1.133 1.565 ( 0.000 0.000 -0.186) 0.186 1.565 ( 0.000 0.000 0.186) 0.186 1.572 ( 0.000 0.000 -3.103) 3.103 1.572 ( 0.000 0.000 3.103) 3.103 1.639 ( 0.000 0.000 -0.324) 0.324 1.639 ( 0.000 0.000 0.324) 0.324 1.734 ( 0.000 0.000 -1.995) 1.995 1.734 ( 0.000 0.000 1.995) 1.995 1.737 ( 0.000 0.000 -1.379) 1.379 1.737 ( 0.000 0.000 1.379) 1.379 1.838 ( 0.000 0.000 -2.750) 2.750 1.838 ( 0.000 0.000 2.750) 2.750 1.915 ( 0.000 0.000 -1.240) 1.240 1.915 ( 0.000 0.000 1.240) 1.240 1.989 ( 0.000 0.000 -0.344) 0.344 1.989 ( 0.000 0.000 0.344) 0.344 2.021 ( 0.000 0.000 -0.644) 0.644 2.021 ( 0.000 0.000 0.644) 0.644 2.102 ( 0.000 0.000 -0.133) 0.133 2.102 ( 0.000 0.000 0.133) 0.133 2.115 ( 0.000 0.000 -2.813) 2.813 2.115 ( 0.000 0.000 2.813) 2.813 2.179 ( 0.000 0.000 -2.160) 2.160 2.179 ( 0.000 0.000 2.160) 2.160 2.187 ( 0.000 0.000 -1.147) 1.147 2.187 ( 0.000 0.000 1.147) 1.147 2.208 ( 0.000 0.000 -0.553) 0.553 2.208 ( 0.000 0.000 0.553) 0.553 2.227 ( 0.000 0.000 -0.120) 0.120 2.227 ( 0.000 0.000 0.120) 0.120 2.252 ( 0.000 0.000 -1.426) 1.426 2.252 ( 0.000 0.000 1.426) 1.426 2.347 ( 0.000 0.000 -0.483) 0.483 2.347 ( 0.000 0.000 0.483) 0.483 2.396 ( 0.000 0.000 -4.225) 4.225 2.396 ( 0.000 0.000 4.225) 4.225 2.421 ( 0.000 0.000 -2.313) 2.313 2.421 ( 0.000 0.000 2.313) 2.313 2.460 ( 0.000 0.000 -5.413) 5.413 2.460 ( 0.000 0.000 5.413) 5.413 2.549 ( 0.000 0.000 -2.523) 2.523 2.549 ( 0.000 0.000 2.523) 2.523 2.600 ( 0.000 0.000 -4.075) 4.075 2.600 ( 0.000 0.000 4.075) 4.075 2.632 ( 0.000 0.000 -0.629) 0.629 2.632 ( 0.000 0.000 0.629) 0.629 2.659 ( 0.000 0.000 -4.762) 4.762 2.659 ( 0.000 0.000 4.762) 4.762 2.677 ( 0.000 0.000 -0.561) 0.561 2.677 ( 0.000 0.000 0.561) 0.561 2.679 ( 0.000 0.000 -3.191) 3.191 2.679 ( 0.000 0.000 3.191) 3.191 2.723 ( 0.000 0.000 -2.561) 2.561 2.723 ( 0.000 0.000 2.561) 2.561 2.835 ( 0.000 0.000 -1.592) 1.592 2.835 ( 0.000 0.000 1.592) 1.592 2.840 ( 0.000 0.000 -2.027) 2.027 2.840 ( 0.000 0.000 2.027) 2.027 2.957 ( 0.000 0.000 -0.427) 0.427 2.957 ( 0.000 0.000 0.427) 0.427 3.026 ( 0.000 0.000 -0.287) 0.287 3.026 ( 0.000 0.000 0.287) 0.287 3.130 ( 0.000 0.000 -1.123) 1.123 3.130 ( 0.000 0.000 1.123) 1.123 3.139 ( 0.000 0.000 -1.262) 1.262 3.139 ( 0.000 0.000 1.262) 1.262 3.187 ( 0.000 0.000 -0.140) 0.140 3.187 ( 0.000 0.000 0.140) 0.140 3.192 ( 0.000 0.000 -1.018) 1.018 3.192 ( 0.000 0.000 1.018) 1.018 3.503 ( 0.000 0.000 -2.391) 2.391 3.503 ( 0.000 0.000 2.391) 2.391 3.516 ( 0.000 0.000 -2.387) 2.387 3.516 ( 0.000 0.000 2.387) 2.387 3.854 ( 0.000 0.000 -0.216) 0.216 3.854 ( 0.000 0.000 0.216) 0.216 3.873 ( 0.000 0.000 -0.258) 0.258 3.873 ( 0.000 0.000 0.258) 0.258 3.973 ( 0.000 0.000 -0.091) 0.091 3.973 ( 0.000 0.000 0.091) 0.091 3.999 ( 0.000 0.000 -0.177) 0.177 3.999 ( 0.000 0.000 0.177) 0.177 4.415 ( 0.000 0.000 -0.428) 0.428 4.415 ( 0.000 0.000 0.428) 0.428 4.431 ( 0.000 0.000 -0.007) 0.007 4.431 ( 0.000 0.000 0.007) 0.007 5.123 ( 0.000 0.000 -0.820) 0.820 5.123 ( 0.000 0.000 0.820) 0.820 5.128 ( 0.000 0.000 -0.642) 0.642 5.128 ( 0.000 0.000 0.642) 0.642 6.679 ( 0.000 0.000 -0.115) 0.115 6.679 ( 0.000 0.000 0.115) 0.115 6.682 ( 0.000 0.000 -0.107) 0.107 6.682 ( 0.000 0.000 0.107) 0.107 6.905 ( 0.000 0.000 -0.890) 0.890 6.905 ( 0.000 0.000 0.890) 0.890 6.961 ( 0.000 0.000 -1.441) 1.441 6.961 ( 0.000 0.000 1.441) 1.441 7.058 ( 0.000 0.000 -0.166) 0.166 7.058 ( 0.000 0.000 0.166) 0.166 7.109 ( 0.000 0.000 -0.211) 0.211 7.109 ( 0.000 0.000 0.211) 0.211 7.444 ( 0.000 0.000 -0.233) 0.233 7.444 ( 0.000 0.000 0.233) 0.233 7.471 ( 0.000 0.000 -1.728) 1.728 7.471 ( 0.000 0.000 1.728) 1.728 ======================= Grid point 47 (20/24) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( -0.324 0.000 -1.270) 1.310 0.488 ( -0.324 0.000 1.270) 1.310 0.650 ( 0.751 0.000 -4.087) 4.156 0.650 ( 0.751 0.000 4.087) 4.156 0.735 ( -0.009 0.000 -4.581) 4.581 0.735 ( -0.009 0.000 4.581) 4.581 0.808 ( -2.256 0.000 -3.747) 4.374 0.808 ( -2.256 0.000 3.747) 4.374 0.817 ( 0.223 0.000 -2.499) 2.509 0.817 ( 0.223 0.000 2.499) 2.509 0.934 ( 0.077 0.000 -0.424) 0.431 0.934 ( 0.077 0.000 0.424) 0.431 0.982 ( -0.028 0.000 -1.377) 1.377 0.982 ( -0.028 0.000 1.377) 1.377 1.005 ( 1.347 0.000 -2.008) 2.418 1.005 ( 1.347 0.000 2.008) 2.418 1.066 ( 1.070 0.000 -0.145) 1.080 1.066 ( 1.070 0.000 0.145) 1.080 1.098 ( 2.266 0.000 -1.711) 2.839 1.098 ( 2.266 0.000 1.711) 2.839 1.138 ( -0.091 0.000 -0.366) 0.377 1.138 ( -0.091 0.000 0.366) 0.377 1.158 ( -0.396 0.000 -0.877) 0.963 1.158 ( -0.396 0.000 0.877) 0.963 1.176 ( -2.143 0.000 -2.367) 3.193 1.176 ( -2.143 0.000 2.367) 3.193 1.234 ( -0.723 0.000 -1.503) 1.668 1.234 ( -0.723 0.000 1.503) 1.668 1.287 ( 1.255 0.000 -3.411) 3.634 1.287 ( 1.255 0.000 3.411) 3.634 1.387 ( 0.396 0.000 -0.246) 0.467 1.387 ( 0.396 0.000 0.246) 0.467 1.401 ( -1.601 0.000 -2.311) 2.812 1.401 ( -1.601 0.000 2.311) 2.812 1.522 ( -0.137 0.000 -0.484) 0.503 1.522 ( -0.137 0.000 0.484) 0.503 1.548 ( -0.790 0.000 -0.744) 1.085 1.548 ( -0.790 0.000 0.744) 1.085 1.565 ( -0.010 0.000 -0.141) 0.141 1.565 ( -0.010 0.000 0.141) 0.141 1.574 ( 0.079 0.000 -1.606) 1.608 1.574 ( 0.079 0.000 1.606) 1.608 1.642 ( 0.093 0.000 -0.114) 0.147 1.642 ( 0.093 0.000 0.114) 0.147 1.762 ( 2.243 0.000 -1.563) 2.734 1.762 ( 2.243 0.000 1.563) 2.734 1.767 ( 3.361 0.000 -0.877) 3.474 1.767 ( 3.361 0.000 0.877) 3.474 1.820 ( -1.768 0.000 -2.149) 2.783 1.820 ( -1.768 0.000 2.149) 2.783 1.862 ( -4.498 0.000 -1.236) 4.665 1.862 ( -4.498 0.000 1.236) 4.665 2.000 ( 0.934 0.000 -0.266) 0.971 2.000 ( 0.934 0.000 0.266) 0.971 2.020 ( -0.193 0.000 -0.932) 0.952 2.020 ( -0.193 0.000 0.932) 0.952 2.085 ( -1.250 0.000 -0.418) 1.318 2.085 ( -1.250 0.000 0.418) 1.318 2.122 ( 0.332 0.000 -1.574) 1.608 2.122 ( 0.332 0.000 1.574) 1.608 2.191 ( 0.720 0.000 -0.959) 1.199 2.191 ( 0.343 0.000 -0.342) 0.484 2.191 ( 0.337 0.000 0.262) 0.427 2.191 ( 0.774 0.000 1.039) 1.296 2.223 ( -0.182 0.000 -0.230) 0.293 2.223 ( -0.182 0.000 0.230) 0.293 2.237 ( 2.132 0.000 -2.193) 3.059 2.237 ( 2.132 0.000 2.193) 3.059 2.274 ( 1.624 0.000 -1.109) 1.966 2.274 ( 1.624 0.000 1.109) 1.966 2.343 ( -0.257 0.000 -0.307) 0.400 2.343 ( -0.257 0.000 0.307) 0.400 2.384 ( -0.927 0.000 -2.218) 2.404 2.384 ( -0.927 0.000 2.218) 2.404 2.392 ( -2.120 0.000 -1.293) 2.483 2.392 ( -2.120 0.000 1.293) 2.483 2.478 ( 1.983 0.000 -4.453) 4.875 2.478 ( 1.983 0.000 4.453) 4.875 2.523 ( -2.656 0.000 -2.878) 3.916 2.523 ( -2.656 0.000 2.878) 3.916 2.623 ( 1.855 0.000 -3.607) 4.056 2.623 ( 1.855 0.000 3.607) 4.056 2.629 ( -0.104 0.000 -0.461) 0.472 2.629 ( -0.104 0.000 0.461) 0.472 2.652 ( -0.765 0.000 -4.084) 4.155 2.652 ( -0.765 0.000 4.084) 4.155 2.680 ( 0.202 0.000 -0.440) 0.484 2.680 ( 0.202 0.000 0.440) 0.484 2.681 ( 0.160 0.000 -1.941) 1.948 2.681 ( 0.160 0.000 1.941) 1.948 2.719 ( -0.355 0.000 -1.566) 1.606 2.719 ( -0.355 0.000 1.566) 1.606 2.826 ( -0.524 0.000 -0.461) 0.698 2.826 ( -0.524 0.000 0.461) 0.698 2.842 ( -0.012 0.000 -0.787) 0.787 2.842 ( -0.012 0.000 0.787) 0.787 2.965 ( 0.563 0.000 -0.613) 0.833 2.965 ( 0.563 0.000 0.613) 0.833 3.022 ( -0.345 0.000 -0.482) 0.593 3.022 ( -0.345 0.000 0.482) 0.593 3.138 ( -0.076 0.000 -0.618) 0.623 3.138 ( -0.076 0.000 0.618) 0.623 3.140 ( 0.815 0.000 -0.690) 1.068 3.140 ( 0.815 0.000 0.690) 1.068 3.183 ( -0.358 0.000 -0.274) 0.451 3.183 ( -0.358 0.000 0.274) 0.451 3.193 ( 0.025 0.000 -0.496) 0.496 3.193 ( 0.025 0.000 0.496) 0.496 3.504 ( 0.088 0.000 -1.437) 1.439 3.504 ( 0.088 0.000 1.437) 1.439 3.515 ( -0.077 0.000 -1.435) 1.437 3.515 ( -0.077 0.000 1.435) 1.437 3.854 ( 0.009 0.000 -0.110) 0.111 3.854 ( 0.009 0.000 0.110) 0.111 3.873 ( -0.007 0.000 -0.131) 0.131 3.873 ( -0.007 0.000 0.131) 0.131 3.973 ( 0.028 0.000 -0.046) 0.053 3.973 ( 0.028 0.000 0.046) 0.053 3.999 ( -0.030 0.000 -0.091) 0.095 3.999 ( -0.030 0.000 0.091) 0.095 4.416 ( 0.079 0.000 -0.241) 0.254 4.416 ( 0.079 0.000 0.241) 0.254 4.430 ( -0.106 0.000 -0.061) 0.122 4.430 ( -0.106 0.000 0.061) 0.122 5.124 ( 0.104 0.000 -0.674) 0.682 5.124 ( 0.104 0.000 0.674) 0.682 5.127 ( -0.102 0.000 -0.585) 0.594 5.127 ( -0.102 0.000 0.585) 0.594 6.678 ( -0.057 0.000 -0.070) 0.090 6.678 ( -0.057 0.000 0.070) 0.090 6.681 ( -0.058 0.000 -0.050) 0.077 6.681 ( -0.058 0.000 0.050) 0.077 6.920 ( 1.507 0.000 -1.060) 1.842 6.920 ( 1.507 0.000 1.060) 1.842 6.948 ( -1.372 0.000 -1.325) 1.907 6.948 ( -1.372 0.000 1.325) 1.907 7.059 ( 0.036 0.000 -0.085) 0.092 7.059 ( 0.036 0.000 0.085) 0.092 7.108 ( -0.036 0.000 -0.108) 0.113 7.108 ( -0.036 0.000 0.108) 0.113 7.447 ( 0.278 0.000 -0.365) 0.459 7.447 ( 0.278 0.000 0.365) 0.459 7.467 ( -0.310 0.000 -1.059) 1.103 7.467 ( -0.310 0.000 1.059) 1.103 ======================= Grid point 51 (21/24) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 0.000 1.971 -2.275) 3.010 0.516 ( 0.000 1.971 2.275) 3.010 0.616 ( 0.000 -1.345 -1.363) 1.915 0.616 ( 0.000 -1.345 1.363) 1.915 0.769 ( 0.000 2.009 -2.405) 3.134 0.769 ( 0.000 2.009 2.405) 3.134 0.776 ( 0.000 -1.724 -0.439) 1.779 0.776 ( 0.000 -1.724 0.439) 1.779 0.884 ( 0.000 2.296 -0.351) 2.323 0.884 ( 0.000 2.296 0.351) 2.323 0.907 ( 0.000 -1.798 -0.695) 1.928 0.907 ( 0.000 -1.798 0.695) 1.928 0.919 ( 0.000 -3.398 -0.750) 3.479 0.919 ( 0.000 -3.398 0.750) 3.479 1.017 ( 0.000 -1.813 -2.467) 3.061 1.017 ( 0.000 -1.813 2.467) 3.061 1.064 ( 0.000 0.088 -0.758) 0.763 1.064 ( 0.000 0.088 0.758) 0.763 1.077 ( 0.000 3.434 -5.339) 6.348 1.077 ( 0.000 3.434 5.339) 6.348 1.146 ( 0.000 3.686 -0.371) 3.705 1.146 ( 0.000 3.686 0.371) 3.705 1.201 ( 0.000 -1.269 -0.036) 1.270 1.201 ( 0.000 -1.269 0.036) 1.270 1.217 ( 0.000 1.430 -0.401) 1.486 1.217 ( 0.000 1.430 0.401) 1.486 1.238 ( 0.000 2.078 -2.170) 3.004 1.238 ( 0.000 2.078 2.170) 3.004 1.289 ( 0.000 0.938 -3.485) 3.609 1.289 ( 0.000 0.938 3.485) 3.609 1.387 ( 0.000 0.471 -1.563) 1.633 1.387 ( 0.000 0.471 1.563) 1.633 1.433 ( 0.000 1.024 -1.376) 1.716 1.433 ( 0.000 1.024 1.376) 1.716 1.508 ( 0.000 -0.717 -0.657) 0.972 1.508 ( 0.000 -0.717 0.657) 0.972 1.544 ( 0.000 -0.914 -0.349) 0.978 1.544 ( 0.000 -0.914 0.349) 0.978 1.574 ( 0.000 0.426 -1.045) 1.129 1.574 ( 0.000 0.426 1.045) 1.129 1.596 ( 0.000 1.553 -1.106) 1.907 1.596 ( 0.000 1.553 1.106) 1.907 1.638 ( 0.000 -0.514 -0.148) 0.534 1.638 ( 0.000 -0.514 0.148) 0.534 1.709 ( 0.000 -0.933 -0.339) 0.993 1.709 ( 0.000 -0.933 0.339) 0.993 1.752 ( 0.000 0.407 -0.764) 0.865 1.752 ( 0.000 0.407 0.764) 0.865 1.814 ( 0.000 -2.401 -2.735) 3.639 1.814 ( 0.000 -2.401 2.735) 3.639 1.890 ( 0.000 -2.631 -0.914) 2.785 1.890 ( 0.000 -2.631 0.914) 2.785 1.972 ( 0.000 -0.589 -0.803) 0.996 1.972 ( 0.000 -0.589 0.803) 0.996 2.032 ( 0.000 -0.086 -0.170) 0.190 2.032 ( 0.000 -0.086 0.170) 0.190 2.069 ( 0.000 -2.289 -1.963) 3.016 2.069 ( 0.000 -2.289 1.963) 3.016 2.114 ( 0.000 -0.194 -2.030) 2.039 2.114 ( 0.000 -0.194 2.030) 2.039 2.164 ( 0.000 -0.206 -0.495) 0.536 2.164 ( 0.000 -0.206 0.495) 0.536 2.183 ( 0.000 -1.136 -0.356) 1.190 2.183 ( 0.000 -1.136 0.356) 1.190 2.231 ( 0.000 2.460 -3.024) 3.899 2.231 ( 0.000 2.460 3.024) 3.899 2.257 ( 0.000 2.038 -0.865) 2.214 2.257 ( 0.000 2.038 0.865) 2.214 2.285 ( 0.000 3.014 -0.793) 3.117 2.285 ( 0.000 3.014 0.793) 3.117 2.360 ( 0.000 1.408 -0.436) 1.474 2.360 ( 0.000 1.408 0.436) 1.474 2.403 ( 0.000 0.778 -3.874) 3.951 2.403 ( 0.000 0.778 3.874) 3.951 2.421 ( 0.000 0.251 -1.385) 1.407 2.421 ( 0.000 0.251 1.385) 1.407 2.462 ( 0.000 0.196 -3.672) 3.677 2.462 ( 0.000 0.196 3.672) 3.677 2.521 ( 0.000 -2.299 -0.526) 2.359 2.521 ( 0.000 -2.299 0.526) 2.359 2.597 ( 0.000 -2.920 -0.931) 3.065 2.597 ( 0.000 -2.920 0.931) 3.065 2.607 ( 0.000 -0.934 -0.715) 1.176 2.607 ( 0.000 -0.934 0.715) 1.176 2.638 ( 0.000 -1.042 -2.615) 2.815 2.638 ( 0.000 -1.042 2.615) 2.815 2.657 ( 0.000 -0.412 -3.101) 3.128 2.657 ( 0.000 -0.412 3.101) 3.128 2.711 ( 0.000 0.255 -0.527) 0.586 2.711 ( 0.000 0.255 0.527) 0.586 2.721 ( 0.000 0.651 -0.775) 1.012 2.721 ( 0.000 0.651 0.775) 1.012 2.844 ( 0.000 1.079 -1.875) 2.164 2.844 ( 0.000 1.079 1.875) 2.164 2.867 ( 0.000 2.468 -0.513) 2.521 2.867 ( 0.000 2.468 0.513) 2.521 2.964 ( 0.000 0.894 -0.491) 1.020 2.964 ( 0.000 0.894 0.491) 1.020 3.022 ( 0.000 -0.406 -0.492) 0.638 3.022 ( 0.000 -0.406 0.492) 0.638 3.112 ( 0.000 -1.700 -0.965) 1.954 3.112 ( 0.000 -1.700 0.965) 1.954 3.137 ( 0.000 -1.812 -0.972) 2.056 3.137 ( 0.000 -1.812 0.972) 2.056 3.170 ( 0.000 0.674 -0.560) 0.876 3.170 ( 0.000 0.674 0.560) 0.876 3.212 ( 0.000 0.945 -0.272) 0.984 3.212 ( 0.000 0.945 0.272) 0.984 3.506 ( 0.000 0.238 -1.827) 1.843 3.506 ( 0.000 0.238 1.827) 1.843 3.521 ( 0.000 0.492 -1.888) 1.951 3.521 ( 0.000 0.492 1.888) 1.951 3.860 ( 0.000 0.558 -0.112) 0.569 3.860 ( 0.000 0.558 0.112) 0.569 3.876 ( 0.000 0.285 -0.206) 0.351 3.876 ( 0.000 0.285 0.206) 0.351 3.974 ( 0.000 0.158 -0.128) 0.203 3.974 ( 0.000 0.158 0.128) 0.203 3.996 ( 0.000 -0.354 -0.201) 0.407 3.996 ( 0.000 -0.354 0.201) 0.407 4.413 ( 0.000 -0.156 -0.352) 0.385 4.413 ( 0.000 -0.156 0.352) 0.385 4.426 ( 0.000 -0.513 -0.050) 0.515 4.426 ( 0.000 -0.513 0.050) 0.515 5.120 ( 0.000 -0.269 -0.638) 0.692 5.120 ( 0.000 -0.269 0.638) 0.692 5.125 ( 0.000 -0.232 -0.501) 0.552 5.125 ( 0.000 -0.232 0.501) 0.552 6.679 ( 0.000 -0.038 -0.095) 0.102 6.679 ( 0.000 -0.038 0.095) 0.102 6.681 ( 0.000 -0.126 -0.094) 0.157 6.681 ( 0.000 -0.126 0.094) 0.157 6.901 ( 0.000 -0.319 -0.731) 0.798 6.901 ( 0.000 -0.319 0.731) 0.798 6.955 ( 0.000 -0.553 -1.049) 1.186 6.955 ( 0.000 -0.553 1.049) 1.186 7.071 ( 0.000 1.261 -0.221) 1.280 7.071 ( 0.000 1.261 0.221) 1.280 7.112 ( 0.000 0.259 -0.200) 0.327 7.112 ( 0.000 0.259 0.200) 0.327 7.441 ( 0.000 -0.307 -0.150) 0.341 7.441 ( 0.000 -0.307 0.150) 0.341 7.462 ( 0.000 -0.810 -1.363) 1.586 7.462 ( 0.000 -0.810 1.363) 1.586 ======================= Grid point 53 (22/24) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.510 ( -0.477 1.963 -1.161) 2.330 0.510 ( -0.477 1.963 1.161) 2.330 0.605 ( -0.608 -2.584 -1.553) 3.075 0.605 ( -0.608 -2.584 1.553) 3.075 0.768 ( 0.148 -0.363 -4.050) 4.069 0.768 ( 0.148 -0.363 4.050) 4.069 0.806 ( 1.418 3.738 -6.309) 7.469 0.806 ( 1.418 3.738 6.309) 7.469 0.868 ( -0.500 1.654 -2.444) 2.994 0.868 ( -0.500 1.654 2.444) 2.994 0.906 ( -0.206 -2.411 -0.739) 2.530 0.906 ( -0.206 -2.411 0.739) 2.530 0.925 ( 0.780 -1.913 -0.724) 2.189 0.925 ( 0.780 -1.913 0.724) 2.189 1.028 ( -1.338 -3.091 -0.911) 3.489 1.028 ( -1.338 -3.091 0.911) 3.489 1.065 ( 1.768 1.762 -1.679) 3.008 1.065 ( 1.768 1.762 1.679) 3.008 1.099 ( 2.679 1.708 -2.849) 4.268 1.099 ( 2.679 1.708 2.849) 4.268 1.142 ( -0.381 0.352 -1.493) 1.581 1.142 ( -0.381 0.352 1.493) 1.581 1.179 ( -3.814 0.282 -1.285) 4.035 1.179 ( -3.814 0.282 1.285) 4.035 1.188 ( -0.584 1.748 -1.488) 2.369 1.188 ( -0.584 1.748 1.488) 2.369 1.240 ( 0.096 1.758 -0.973) 2.011 1.240 ( 0.096 1.758 0.973) 2.011 1.306 ( 1.098 0.979 -1.948) 2.440 1.306 ( 1.098 0.979 1.948) 2.440 1.391 ( -0.138 -0.610 -1.867) 1.969 1.391 ( -0.138 -0.610 1.867) 1.969 1.419 ( -0.533 2.650 -0.924) 2.857 1.419 ( -0.533 2.650 0.924) 2.857 1.503 ( -0.361 -1.140 -0.551) 1.317 1.503 ( -0.361 -1.140 0.551) 1.317 1.554 ( 0.401 0.156 -0.862) 0.964 1.554 ( 0.401 0.156 0.862) 0.964 1.568 ( -0.425 0.396 -1.205) 1.338 1.568 ( -0.425 0.396 1.205) 1.338 1.596 ( 0.354 1.967 -0.949) 2.213 1.596 ( 0.354 1.967 0.949) 2.213 1.649 ( 0.480 0.488 -0.760) 1.022 1.649 ( 0.480 0.488 0.760) 1.022 1.738 ( 3.170 -1.719 -1.079) 3.764 1.738 ( 3.170 -1.719 1.079) 3.764 1.768 ( 1.692 -0.397 -0.976) 1.993 1.768 ( 1.692 -0.397 0.976) 1.993 1.800 ( -1.761 -1.792 -2.035) 3.233 1.800 ( -1.761 -1.792 2.035) 3.233 1.842 ( -4.004 -2.117 -1.000) 4.639 1.842 ( -4.004 -2.117 1.000) 4.639 1.969 ( -0.188 -1.503 -0.665) 1.654 1.969 ( -0.188 -1.503 0.665) 1.654 2.039 ( 0.428 -1.512 -0.276) 1.596 2.039 ( 0.428 -1.512 0.276) 1.596 2.060 ( -0.646 -0.404 -1.042) 1.291 2.060 ( -0.646 -0.404 1.042) 1.291 2.115 ( -0.193 -0.809 -1.038) 1.330 2.115 ( -0.193 -0.809 1.038) 1.330 2.170 ( 0.754 -0.408 -0.423) 0.956 2.170 ( 0.754 -0.408 0.423) 0.956 2.181 ( -0.291 -0.677 -0.836) 1.115 2.181 ( -0.291 -0.677 0.836) 1.115 2.259 ( 1.774 1.924 -1.049) 2.820 2.259 ( 1.774 1.924 1.049) 2.820 2.272 ( 0.714 2.852 -0.658) 3.013 2.272 ( 0.714 2.852 0.658) 3.013 2.300 ( 1.842 2.625 -0.762) 3.296 2.300 ( 1.842 2.625 0.762) 3.296 2.355 ( -0.373 1.255 -0.172) 1.321 2.355 ( -0.373 1.255 0.172) 1.321 2.389 ( -1.292 0.377 -2.143) 2.530 2.389 ( -1.292 0.377 2.143) 2.530 2.397 ( -1.756 0.766 -1.120) 2.219 2.397 ( -1.756 0.766 1.120) 2.219 2.473 ( 1.305 -0.513 -3.125) 3.426 2.473 ( 1.305 -0.513 3.125) 3.426 2.507 ( -1.809 -1.525 -1.735) 2.934 2.507 ( -1.809 -1.525 1.735) 2.934 2.593 ( 0.138 -2.286 -1.151) 2.563 2.593 ( 0.138 -2.286 1.151) 2.563 2.625 ( 0.813 -2.194 -0.665) 2.433 2.625 ( 0.813 -2.194 0.665) 2.433 2.636 ( 0.204 -0.877 -2.091) 2.277 2.636 ( 0.204 -0.877 2.091) 2.277 2.650 ( -0.698 -0.383 -2.785) 2.897 2.650 ( -0.698 -0.383 2.785) 2.897 2.713 ( 0.159 0.628 -0.151) 0.665 2.713 ( 0.159 0.628 0.151) 0.665 2.723 ( 0.054 0.388 -0.376) 0.543 2.723 ( 0.054 0.388 0.376) 0.543 2.846 ( 0.179 1.904 -1.048) 2.181 2.846 ( 0.179 1.904 1.048) 2.181 2.861 ( -0.504 2.113 -0.439) 2.216 2.861 ( -0.504 2.113 0.439) 2.216 2.968 ( 0.269 0.463 -0.458) 0.705 2.968 ( 0.269 0.463 0.458) 0.705 3.020 ( -0.170 -0.142 -0.416) 0.472 3.020 ( -0.170 -0.142 0.416) 0.472 3.114 ( 0.152 -2.386 -0.485) 2.439 3.114 ( 0.152 -2.386 0.485) 2.439 3.134 ( -0.185 -1.368 -0.439) 1.449 3.134 ( -0.185 -1.368 0.439) 1.449 3.179 ( 0.697 0.745 -0.243) 1.049 3.179 ( 0.697 0.745 0.243) 1.049 3.208 ( -0.394 0.902 -0.220) 1.008 3.208 ( -0.394 0.902 0.220) 1.008 3.509 ( 0.286 0.405 -1.487) 1.568 3.509 ( 0.286 0.405 1.487) 1.568 3.519 ( -0.260 0.345 -1.518) 1.578 3.519 ( -0.260 0.345 1.518) 1.578 3.860 ( 0.027 0.598 -0.063) 0.602 3.860 ( 0.027 0.598 0.063) 0.602 3.875 ( -0.026 0.244 -0.109) 0.269 3.875 ( -0.026 0.244 0.109) 0.269 3.974 ( 0.034 0.171 -0.066) 0.186 3.974 ( 0.034 0.171 0.066) 0.186 3.995 ( -0.033 -0.362 -0.104) 0.378 3.995 ( -0.033 -0.362 0.104) 0.378 4.414 ( 0.067 -0.171 -0.202) 0.274 4.414 ( 0.067 -0.171 0.202) 0.274 4.425 ( -0.092 -0.497 -0.065) 0.509 4.425 ( -0.092 -0.497 0.065) 0.509 5.121 ( 0.132 -0.252 -0.568) 0.636 5.121 ( 0.132 -0.252 0.568) 0.636 5.124 ( -0.131 -0.250 -0.500) 0.574 5.124 ( -0.131 -0.250 0.500) 0.574 6.678 ( -0.053 -0.033 -0.060) 0.087 6.678 ( -0.053 -0.033 0.060) 0.087 6.680 ( -0.051 -0.117 -0.041) 0.134 6.680 ( -0.051 -0.117 0.041) 0.134 6.916 ( 1.442 -0.381 -0.827) 1.705 6.916 ( 1.442 -0.381 0.827) 1.705 6.943 ( -1.318 -0.507 -0.983) 1.720 6.943 ( -1.318 -0.507 0.983) 1.720 7.072 ( 0.037 1.263 -0.113) 1.269 7.072 ( 0.037 1.263 0.113) 1.269 7.112 ( -0.038 0.255 -0.103) 0.278 7.112 ( -0.038 0.255 0.103) 0.278 7.444 ( 0.252 -0.343 -0.306) 0.524 7.444 ( 0.252 -0.343 0.306) 0.524 7.459 ( -0.278 -0.766 -0.857) 1.183 7.459 ( -0.278 -0.766 0.857) 1.183 ======================= Grid point 57 (23/24) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 0.000 0.388 -0.836) 0.921 0.539 ( 0.000 0.388 0.836) 0.921 0.610 ( 0.000 0.314 -0.464) 0.560 0.610 ( 0.000 0.314 0.464) 0.560 0.767 ( 0.000 0.653 -2.025) 2.128 0.767 ( 0.000 0.653 2.025) 2.128 0.789 ( 0.000 0.008 -2.897) 2.897 0.789 ( 0.000 0.008 2.897) 2.897 0.870 ( 0.000 -1.223 -1.674) 2.073 0.870 ( 0.000 -1.223 1.674) 2.073 0.878 ( 0.000 -1.175 -0.544) 1.295 0.878 ( 0.000 -1.175 0.544) 1.295 0.910 ( 0.000 0.504 -1.732) 1.804 0.910 ( 0.000 0.504 1.732) 1.804 0.964 ( 0.000 -2.318 -0.946) 2.504 0.964 ( 0.000 -2.318 0.946) 2.504 1.113 ( 0.000 3.540 -0.296) 3.552 1.113 ( 0.000 3.540 0.296) 3.552 1.130 ( 0.000 1.923 -4.083) 4.513 1.130 ( 0.000 1.923 4.083) 4.513 1.165 ( 0.000 -1.570 -2.420) 2.884 1.165 ( 0.000 -1.570 2.420) 2.884 1.219 ( 0.000 0.586 -0.330) 0.672 1.219 ( 0.000 0.586 0.330) 0.672 1.232 ( 0.000 2.281 -0.963) 2.476 1.232 ( 0.000 2.281 0.963) 2.476 1.269 ( 0.000 0.796 -2.450) 2.576 1.269 ( 0.000 0.796 2.450) 2.576 1.305 ( 0.000 1.202 -1.533) 1.948 1.305 ( 0.000 1.202 1.533) 1.948 1.354 ( 0.000 -3.485 -3.526) 4.958 1.354 ( 0.000 -3.485 3.526) 4.958 1.476 ( 0.000 2.393 -1.531) 2.841 1.476 ( 0.000 2.393 1.531) 2.841 1.521 ( 0.000 2.257 -1.504) 2.712 1.521 ( 0.000 2.257 1.504) 2.712 1.531 ( 0.000 -0.514 -1.078) 1.195 1.531 ( 0.000 -0.514 1.078) 1.195 1.574 ( 0.000 -0.902 -1.402) 1.667 1.574 ( 0.000 -0.902 1.402) 1.667 1.593 ( 0.000 -1.713 -1.954) 2.599 1.593 ( 0.000 -1.713 1.954) 2.599 1.645 ( 0.000 1.478 -1.778) 2.312 1.645 ( 0.000 1.478 1.778) 2.312 1.703 ( 0.000 -0.152 -0.130) 0.200 1.703 ( 0.000 -0.152 0.130) 0.200 1.754 ( 0.000 0.085 -0.600) 0.606 1.754 ( 0.000 0.085 0.600) 0.606 1.771 ( 0.000 -1.611 -1.242) 2.034 1.771 ( 0.000 -1.611 1.242) 2.034 1.836 ( 0.000 -2.472 -0.306) 2.491 1.836 ( 0.000 -2.472 0.306) 2.491 1.976 ( 0.000 0.636 -1.064) 1.240 1.976 ( 0.000 0.636 1.064) 1.240 2.009 ( 0.000 -1.174 -0.005) 1.174 2.009 ( 0.000 -1.174 0.005) 1.174 2.046 ( 0.000 -0.842 -1.580) 1.790 2.046 ( 0.000 -0.842 1.580) 1.790 2.107 ( 0.000 -0.404 -0.682) 0.793 2.107 ( 0.000 -0.404 0.682) 0.793 2.163 ( 0.000 0.064 -0.349) 0.355 2.163 ( 0.000 0.064 0.349) 0.355 2.174 ( 0.000 -0.097 -0.117) 0.152 2.174 ( 0.000 -0.097 0.117) 0.152 2.268 ( 0.000 1.104 -1.201) 1.631 2.268 ( 0.000 1.104 1.201) 1.631 2.287 ( 0.000 1.005 -0.427) 1.092 2.287 ( 0.000 1.005 0.427) 1.092 2.336 ( 0.000 2.061 -0.136) 2.066 2.336 ( 0.000 2.061 0.136) 2.066 2.387 ( 0.000 0.957 -0.097) 0.962 2.387 ( 0.000 0.957 0.097) 0.962 2.427 ( 0.000 1.883 -2.488) 3.120 2.427 ( 0.000 1.883 2.488) 3.120 2.439 ( 0.000 1.947 -0.292) 1.969 2.439 ( 0.000 1.947 0.292) 1.969 2.466 ( 0.000 -0.013 -0.363) 0.363 2.466 ( 0.000 -0.013 0.363) 0.363 2.479 ( 0.000 -1.964 -0.172) 1.972 2.479 ( 0.000 -1.964 0.172) 1.972 2.512 ( 0.000 -4.860 -0.522) 4.888 2.512 ( 0.000 -4.860 0.522) 4.888 2.603 ( 0.000 -0.308 -0.754) 0.815 2.603 ( 0.000 -0.308 0.754) 0.815 2.629 ( 0.000 -0.049 -0.564) 0.566 2.629 ( 0.000 -0.049 0.564) 0.566 2.646 ( 0.000 -0.503 -1.253) 1.350 2.646 ( 0.000 -0.503 1.253) 1.350 2.711 ( 0.000 0.024 -0.340) 0.341 2.711 ( 0.000 0.024 0.340) 0.341 2.726 ( 0.000 -0.204 -0.473) 0.515 2.726 ( 0.000 -0.204 0.473) 0.515 2.874 ( 0.000 1.466 -0.429) 1.528 2.874 ( 0.000 1.466 0.429) 1.528 2.905 ( 0.000 1.276 -0.286) 1.308 2.905 ( 0.000 1.276 0.286) 1.308 2.988 ( 0.000 1.372 -0.167) 1.382 2.988 ( 0.000 1.372 0.167) 1.382 3.013 ( 0.000 -0.495 -0.747) 0.896 3.013 ( 0.000 -0.495 0.747) 0.896 3.079 ( 0.000 -1.363 -0.498) 1.452 3.079 ( 0.000 -1.363 0.498) 1.452 3.093 ( 0.000 -1.968 -0.475) 2.024 3.093 ( 0.000 -1.968 0.475) 2.024 3.191 ( 0.000 0.883 -0.234) 0.913 3.191 ( 0.000 0.883 0.234) 0.913 3.224 ( 0.000 0.316 -0.040) 0.318 3.224 ( 0.000 0.316 0.040) 0.318 3.509 ( 0.000 0.125 -0.654) 0.666 3.509 ( 0.000 0.125 0.654) 0.666 3.529 ( 0.000 0.276 -0.689) 0.742 3.529 ( 0.000 0.276 0.689) 0.742 3.869 ( 0.000 0.337 -0.010) 0.338 3.869 ( 0.000 0.337 0.010) 0.338 3.881 ( 0.000 0.180 -0.071) 0.194 3.881 ( 0.000 0.180 0.071) 0.194 3.978 ( 0.000 0.231 -0.154) 0.277 3.978 ( 0.000 0.231 0.154) 0.277 3.989 ( 0.000 -0.347 -0.184) 0.393 3.989 ( 0.000 -0.347 0.184) 0.393 4.411 ( 0.000 -0.058 -0.137) 0.149 4.411 ( 0.000 -0.058 0.137) 0.149 4.417 ( 0.000 -0.360 -0.048) 0.363 4.417 ( 0.000 -0.360 0.048) 0.363 5.115 ( 0.000 -0.158 -0.228) 0.278 5.115 ( 0.000 -0.158 0.228) 0.278 5.121 ( 0.000 -0.142 -0.181) 0.229 5.121 ( 0.000 -0.142 0.181) 0.229 6.678 ( 0.000 -0.017 -0.044) 0.047 6.678 ( 0.000 -0.017 0.044) 0.047 6.679 ( 0.000 -0.081 -0.033) 0.087 6.679 ( 0.000 -0.081 0.033) 0.087 6.896 ( 0.000 -0.171 -0.284) 0.332 6.896 ( 0.000 -0.171 0.284) 0.332 6.946 ( 0.000 -0.302 -0.352) 0.464 6.946 ( 0.000 -0.302 0.352) 0.464 7.095 ( 0.000 1.161 -0.214) 1.181 7.095 ( 0.000 1.161 0.214) 1.181 7.113 ( 0.000 -0.278 -0.190) 0.337 7.113 ( 0.000 -0.278 0.190) 0.337 7.436 ( 0.000 -0.154 -0.003) 0.154 7.436 ( 0.000 -0.154 0.003) 0.154 7.448 ( 0.000 -0.543 -0.537) 0.764 7.448 ( 0.000 -0.543 0.537) 0.764 ======================= Grid point 59 (24/24) ======================= q-point: ( 0.33 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.541 ( 0.310 0.980 -0.743) 1.268 0.541 ( 0.310 0.980 0.743) 1.268 0.578 ( -2.145 -0.471 -0.979) 2.404 0.578 ( -2.145 -0.471 0.979) 2.404 0.784 ( 1.257 2.009 -2.335) 3.327 0.784 ( 1.257 2.009 2.335) 3.327 0.827 ( 2.476 -1.829 -1.502) 3.425 0.827 ( 2.476 -1.829 1.502) 3.425 0.855 ( -1.104 -0.583 -0.717) 1.440 0.855 ( -1.104 -0.583 0.717) 1.440 0.867 ( -0.855 -1.776 -1.130) 2.272 0.867 ( -0.855 -1.776 1.130) 2.272 0.941 ( 2.768 2.208 -2.748) 4.482 0.941 ( 2.768 2.208 2.748) 4.482 0.988 ( 1.476 -1.907 -1.421) 2.799 0.988 ( 1.476 -1.907 1.421) 2.799 1.088 ( -1.666 1.120 -2.948) 3.567 1.088 ( -1.666 1.120 2.948) 3.567 1.112 ( -1.338 0.482 -0.964) 1.719 1.112 ( -1.338 0.482 0.964) 1.719 1.159 ( -0.793 0.415 -2.957) 3.089 1.159 ( -0.793 0.415 2.957) 3.089 1.184 ( -2.352 0.889 -0.451) 2.555 1.184 ( -2.352 0.889 0.451) 2.555 1.232 ( 0.065 1.773 -0.434) 1.827 1.232 ( 0.065 1.773 0.434) 1.827 1.257 ( -0.747 -0.268 -0.949) 1.237 1.257 ( -0.747 -0.268 0.949) 1.237 1.327 ( 1.225 1.535 -1.037) 2.221 1.327 ( 1.225 1.535 1.037) 2.221 1.361 ( 0.731 -2.042 -1.405) 2.584 1.361 ( 0.731 -2.042 1.405) 2.584 1.483 ( 0.633 3.259 -1.009) 3.470 1.483 ( 0.633 3.259 1.009) 3.470 1.505 ( -0.978 1.947 -0.738) 2.300 1.505 ( -0.978 1.947 0.738) 2.300 1.542 ( 0.714 -1.647 -0.988) 2.049 1.542 ( 0.714 -1.647 0.988) 2.049 1.559 ( -1.092 -1.911 -1.930) 2.927 1.559 ( -1.092 -1.911 1.930) 2.927 1.634 ( 2.030 1.741 -1.381) 3.009 1.634 ( 2.030 1.741 1.381) 3.009 1.655 ( 1.010 0.235 -1.785) 2.064 1.655 ( 1.010 0.235 1.785) 2.064 1.713 ( 2.407 -0.841 -0.418) 2.584 1.713 ( 2.407 -0.841 0.418) 2.584 1.759 ( 0.339 -0.220 -0.721) 0.826 1.759 ( 0.339 -0.220 0.721) 0.826 1.771 ( -0.419 -1.091 -0.535) 1.285 1.771 ( -0.419 -1.091 0.535) 1.285 1.799 ( -3.859 -1.823 -0.431) 4.290 1.799 ( -3.859 -1.823 0.431) 4.290 1.951 ( 0.165 -0.567 -0.854) 1.038 1.951 ( 0.165 -0.567 0.854) 1.038 2.001 ( -3.056 -1.115 -0.610) 3.310 2.001 ( -3.056 -1.115 0.610) 3.310 2.059 ( 2.387 -0.315 -0.712) 2.511 2.059 ( 2.387 -0.315 0.712) 2.511 2.098 ( -1.118 -0.731 -0.446) 1.408 2.098 ( -1.118 -0.731 0.446) 1.408 2.170 ( 0.647 0.165 -0.222) 0.704 2.170 ( 0.647 0.165 0.222) 0.704 2.177 ( 0.043 0.016 -0.269) 0.273 2.177 ( 0.043 0.016 0.269) 0.273 2.294 ( 1.401 1.679 -0.174) 2.194 2.294 ( 1.401 1.679 0.174) 2.194 2.306 ( 1.543 0.585 -1.165) 2.020 2.306 ( 1.543 0.585 1.165) 2.020 2.344 ( 1.195 1.588 -0.500) 2.049 2.344 ( 1.195 1.588 0.500) 2.049 2.375 ( -0.827 0.171 -0.078) 0.848 2.375 ( -0.827 0.171 0.078) 0.848 2.400 ( -1.800 1.797 -1.603) 3.006 2.400 ( -1.800 1.797 1.603) 3.006 2.427 ( -1.277 1.850 -1.441) 2.670 2.427 ( -1.277 1.850 1.441) 2.670 2.457 ( -0.369 -1.206 -0.579) 1.388 2.457 ( -0.369 -1.206 0.579) 1.388 2.476 ( -0.377 -1.762 -0.793) 1.969 2.476 ( -0.377 -1.762 0.793) 1.969 2.547 ( 2.810 -2.016 -0.519) 3.497 2.547 ( 2.810 -2.016 0.519) 3.497 2.593 ( -1.712 -0.897 -0.913) 2.137 2.593 ( -1.712 -0.897 0.913) 2.137 2.628 ( 0.467 -0.225 -0.592) 0.787 2.628 ( 0.467 -0.225 0.592) 0.787 2.640 ( -0.587 -0.454 -1.010) 1.254 2.640 ( -0.587 -0.454 1.010) 1.254 2.716 ( 0.474 0.025 -0.127) 0.491 2.716 ( 0.474 0.025 0.127) 0.491 2.724 ( -0.241 -0.179 -0.345) 0.457 2.724 ( -0.241 -0.179 0.345) 0.457 2.883 ( 0.861 1.516 -0.392) 1.787 2.883 ( 0.861 1.516 0.392) 1.787 2.898 ( -0.702 1.381 -0.346) 1.588 2.898 ( -0.702 1.381 0.346) 1.588 2.985 ( -0.196 1.457 -0.104) 1.474 2.985 ( -0.196 1.457 0.104) 1.474 3.014 ( 0.033 -0.921 -0.298) 0.968 3.014 ( 0.033 -0.921 0.298) 0.968 3.075 ( -0.222 -0.884 -0.232) 0.940 3.075 ( -0.222 -0.884 0.232) 0.940 3.095 ( 0.096 -2.255 -0.239) 2.270 3.095 ( 0.096 -2.255 0.239) 2.270 3.200 ( 0.765 0.940 -0.121) 1.218 3.200 ( 0.765 0.940 0.121) 1.218 3.218 ( -0.543 0.223 -0.050) 0.589 3.218 ( -0.543 0.223 0.050) 0.589 3.515 ( 0.541 0.182 -0.658) 0.871 3.515 ( 0.541 0.182 0.658) 0.871 3.525 ( -0.492 0.231 -0.676) 0.867 3.525 ( -0.492 0.231 0.676) 0.867 3.871 ( 0.173 0.459 -0.034) 0.492 3.871 ( 0.173 0.459 0.034) 0.492 3.879 ( -0.171 0.058 -0.055) 0.189 3.879 ( -0.171 0.058 0.055) 0.189 3.979 ( 0.091 0.313 -0.098) 0.341 3.979 ( 0.091 0.313 0.098) 0.341 3.988 ( -0.085 -0.427 -0.113) 0.449 3.988 ( -0.085 -0.427 0.113) 0.449 4.411 ( 0.067 -0.042 -0.094) 0.123 4.411 ( 0.067 -0.042 0.094) 0.123 4.416 ( -0.091 -0.375 -0.053) 0.390 4.416 ( -0.091 -0.375 0.053) 0.390 5.117 ( 0.160 -0.153 -0.215) 0.309 5.117 ( 0.160 -0.153 0.215) 0.309 5.120 ( -0.160 -0.148 -0.192) 0.290 5.120 ( -0.160 -0.148 0.192) 0.290 6.677 ( -0.046 -0.011 -0.035) 0.058 6.677 ( -0.046 -0.011 0.035) 0.058 6.678 ( -0.043 -0.078 -0.007) 0.089 6.678 ( -0.043 -0.078 0.007) 0.089 6.910 ( 1.353 -0.204 -0.304) 1.401 6.910 ( 1.353 -0.204 0.304) 1.401 6.935 ( -1.246 -0.278 -0.338) 1.321 6.935 ( -1.246 -0.278 0.338) 1.321 7.096 ( 0.062 1.223 -0.118) 1.231 7.096 ( 0.062 1.223 0.118) 1.231 7.112 ( -0.064 -0.341 -0.106) 0.363 7.112 ( -0.064 -0.341 0.106) 0.363 7.438 ( 0.235 -0.159 -0.174) 0.333 7.438 ( 0.235 -0.159 0.174) 0.333 7.445 ( -0.252 -0.533 -0.392) 0.708 7.445 ( -0.252 -0.533 0.392) 0.708 =================== 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 3/12960 10.0 4.900 6.294 5.072 0.000 0.000 0.000 3/12960 20.0 1.529 2.201 1.863 0.000 0.000 0.000 3/12960 30.0 0.868 1.297 1.121 0.000 0.000 0.000 3/12960 40.0 0.610 0.924 0.810 0.000 0.000 0.000 3/12960 50.0 0.473 0.722 0.639 0.000 0.000 0.000 3/12960 60.0 0.389 0.596 0.531 0.000 0.000 0.000 3/12960 70.0 0.331 0.509 0.457 0.000 0.000 0.000 3/12960 80.0 0.289 0.445 0.402 0.000 0.000 0.000 3/12960 90.0 0.257 0.396 0.360 0.000 0.000 0.000 3/12960 100.0 0.232 0.357 0.326 0.000 0.000 0.000 3/12960 110.0 0.211 0.326 0.299 0.000 0.000 0.000 3/12960 120.0 0.194 0.299 0.276 0.000 0.000 0.000 3/12960 130.0 0.179 0.277 0.256 0.000 0.000 0.000 3/12960 140.0 0.167 0.258 0.239 0.000 0.000 0.000 3/12960 150.0 0.156 0.241 0.224 0.000 0.000 0.000 3/12960 160.0 0.146 0.226 0.211 0.000 0.000 0.000 3/12960 170.0 0.138 0.213 0.199 0.000 0.000 0.000 3/12960 180.0 0.130 0.202 0.189 0.000 0.000 0.000 3/12960 190.0 0.124 0.191 0.179 0.000 0.000 0.000 3/12960 200.0 0.118 0.182 0.171 0.000 0.000 0.000 3/12960 210.0 0.112 0.174 0.163 0.000 0.000 0.000 3/12960 220.0 0.107 0.166 0.156 0.000 0.000 0.000 3/12960 230.0 0.103 0.159 0.149 0.000 0.000 0.000 3/12960 240.0 0.098 0.152 0.143 0.000 0.000 0.000 3/12960 250.0 0.095 0.146 0.138 0.000 0.000 0.000 3/12960 260.0 0.091 0.141 0.133 0.000 0.000 0.000 3/12960 270.0 0.088 0.136 0.128 0.000 0.000 0.000 3/12960 280.0 0.085 0.131 0.123 0.000 0.000 0.000 3/12960 290.0 0.082 0.126 0.119 0.000 0.000 0.000 3/12960 300.0 0.079 0.122 0.115 0.000 0.000 0.000 3/12960 310.0 0.076 0.118 0.112 0.000 0.000 0.000 3/12960 320.0 0.074 0.115 0.108 0.000 0.000 0.000 3/12960 330.0 0.072 0.111 0.105 0.000 0.000 0.000 3/12960 340.0 0.070 0.108 0.102 0.000 0.000 0.000 3/12960 350.0 0.068 0.105 0.099 0.000 0.000 0.000 3/12960 360.0 0.066 0.102 0.097 0.000 0.000 0.000 3/12960 370.0 0.064 0.099 0.094 0.000 0.000 0.000 3/12960 380.0 0.062 0.097 0.092 0.000 0.000 0.000 3/12960 390.0 0.061 0.094 0.089 0.000 0.000 0.000 3/12960 400.0 0.059 0.092 0.087 0.000 0.000 0.000 3/12960 410.0 0.058 0.090 0.085 0.000 0.000 0.000 3/12960 420.0 0.057 0.088 0.083 0.000 0.000 0.000 3/12960 430.0 0.055 0.086 0.081 0.000 0.000 0.000 3/12960 440.0 0.054 0.084 0.079 0.000 0.000 0.000 3/12960 450.0 0.053 0.082 0.077 0.000 0.000 0.000 3/12960 460.0 0.052 0.080 0.076 0.000 0.000 0.000 3/12960 470.0 0.051 0.078 0.074 0.000 0.000 0.000 3/12960 480.0 0.050 0.077 0.073 0.000 0.000 0.000 3/12960 490.0 0.049 0.075 0.071 0.000 0.000 0.000 3/12960 500.0 0.048 0.074 0.070 0.000 0.000 0.000 3/12960 510.0 0.047 0.072 0.068 0.000 0.000 0.000 3/12960 520.0 0.046 0.071 0.067 0.000 0.000 0.000 3/12960 530.0 0.045 0.070 0.066 0.000 0.000 0.000 3/12960 540.0 0.044 0.068 0.065 0.000 0.000 0.000 3/12960 550.0 0.043 0.067 0.064 0.000 0.000 0.000 3/12960 560.0 0.042 0.066 0.062 0.000 0.000 0.000 3/12960 570.0 0.042 0.065 0.061 0.000 0.000 0.000 3/12960 580.0 0.041 0.064 0.060 0.000 0.000 0.000 3/12960 590.0 0.040 0.062 0.059 0.000 0.000 0.000 3/12960 600.0 0.040 0.061 0.058 0.000 0.000 0.000 3/12960 610.0 0.039 0.060 0.057 0.000 0.000 0.000 3/12960 620.0 0.038 0.059 0.056 0.000 0.000 0.000 3/12960 630.0 0.038 0.059 0.056 0.000 0.000 0.000 3/12960 640.0 0.037 0.058 0.055 0.000 0.000 0.000 3/12960 650.0 0.037 0.057 0.054 0.000 0.000 0.000 3/12960 660.0 0.036 0.056 0.053 0.000 0.000 0.000 3/12960 670.0 0.036 0.055 0.052 0.000 0.000 0.000 3/12960 680.0 0.035 0.054 0.051 0.000 0.000 0.000 3/12960 690.0 0.035 0.053 0.051 0.000 0.000 0.000 3/12960 700.0 0.034 0.053 0.050 0.000 0.000 0.000 3/12960 710.0 0.034 0.052 0.049 0.000 0.000 0.000 3/12960 720.0 0.033 0.051 0.049 0.000 0.000 0.000 3/12960 730.0 0.033 0.051 0.048 0.000 0.000 0.000 3/12960 740.0 0.032 0.050 0.047 0.000 0.000 0.000 3/12960 750.0 0.032 0.049 0.047 0.000 0.000 0.000 3/12960 760.0 0.031 0.049 0.046 0.000 0.000 0.000 3/12960 770.0 0.031 0.048 0.045 0.000 0.000 0.000 3/12960 780.0 0.031 0.047 0.045 0.000 0.000 0.000 3/12960 790.0 0.030 0.047 0.044 0.000 0.000 0.000 3/12960 800.0 0.030 0.046 0.044 0.000 0.000 0.000 3/12960 810.0 0.029 0.046 0.043 0.000 0.000 0.000 3/12960 820.0 0.029 0.045 0.043 0.000 0.000 0.000 3/12960 830.0 0.029 0.044 0.042 0.000 0.000 0.000 3/12960 840.0 0.028 0.044 0.042 0.000 0.000 0.000 3/12960 850.0 0.028 0.043 0.041 0.000 0.000 0.000 3/12960 860.0 0.028 0.043 0.041 0.000 0.000 0.000 3/12960 870.0 0.027 0.042 0.040 0.000 0.000 0.000 3/12960 880.0 0.027 0.042 0.040 0.000 0.000 0.000 3/12960 890.0 0.027 0.041 0.039 0.000 0.000 0.000 3/12960 900.0 0.026 0.041 0.039 0.000 0.000 0.000 3/12960 910.0 0.026 0.041 0.038 0.000 0.000 0.000 3/12960 920.0 0.026 0.040 0.038 0.000 0.000 0.000 3/12960 930.0 0.026 0.040 0.038 0.000 0.000 0.000 3/12960 940.0 0.025 0.039 0.037 0.000 0.000 0.000 3/12960 950.0 0.025 0.039 0.037 0.000 0.000 0.000 3/12960 960.0 0.025 0.038 0.036 0.000 0.000 0.000 3/12960 970.0 0.025 0.038 0.036 0.000 0.000 0.000 3/12960 980.0 0.024 0.038 0.036 0.000 0.000 0.000 3/12960 990.0 0.024 0.037 0.035 0.000 0.000 0.000 3/12960 1000.0 0.024 0.037 0.035 0.000 0.000 0.000 3/12960 Thermal conductivity related properties were written into "kappa-m356.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:03:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|