----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:46:48]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P31c (159) Number of symmetry operations in supercell: 6 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.576785760043814 0.000000000000000 0.000000000000000 b -6.788392880021907 11.757841369936759 0.000000000000000 c 0.000000000000000 0.000000000000000 13.763066269999999 Atomic positions (fractional): *1 Ti 0.01965475740207 0.34102280162765 0.39453958718403 47.867 *2 Ti 0.98125775041624 0.30837051296729 0.63367582501179 47.867 3 Ti 0.69162948703271 0.67288723744895 0.63367582501179 47.867 4 Ti 0.32711276255105 0.01874224958376 0.63367582501179 47.867 5 Ti 0.30837051296729 0.98125775041624 0.13367582501179 47.867 6 Ti 0.67288723744895 0.69162948703271 0.13367582501179 47.867 7 Ti 0.01874224958376 0.32711276255105 0.13367582501179 47.867 8 Ti 0.98034524259793 0.32136804422558 0.89453958718403 47.867 9 Ti 0.67863195577442 0.65897719837235 0.89453958718403 47.867 10 Ti 0.34102280162765 0.01965475740207 0.89453958718403 47.867 11 Ti 0.32136804422558 0.98034524259793 0.39453958718403 47.867 12 Ti 0.65897719837235 0.67863195577442 0.39453958718403 47.867 *13 Se 0.16117733954751 0.35142994073845 0.00606820063339 78.960 *14 Se 0.47625330070303 0.18073087598578 0.17632058202920 78.960 15 Se 0.81926912401422 0.29552242471725 0.17632058202920 78.960 16 Se 0.70447757528275 0.52374669929697 0.17632058202920 78.960 17 Se 0.18073087598578 0.47625330070303 0.67632058202920 78.960 18 Se 0.29552242471725 0.81926912401422 0.67632058202920 78.960 19 Se 0.52374669929697 0.70447757528275 0.67632058202920 78.960 *20 Se 0.52901117092702 0.12937972987644 0.39191231178546 78.960 21 Se 0.87062027012356 0.39963144105058 0.39191231178546 78.960 22 Se 0.60036855894942 0.47098882907298 0.39191231178546 78.960 23 Se 0.12937972987644 0.52901117092702 0.89191231178546 78.960 24 Se 0.39963144105058 0.87062027012356 0.89191231178546 78.960 *25 Se 0.99139406545559 0.46849055409562 0.02100326269847 78.960 26 Se 0.53150944590438 0.52290351135997 0.02100326269847 78.960 27 Se 0.47709648864004 0.00860593454441 0.02100326269847 78.960 28 Se 0.46849055409562 0.99139406545559 0.52100326269847 78.960 29 Se 0.52290351135997 0.53150944590438 0.52100326269847 78.960 30 Se 0.00860593454441 0.47709648864004 0.52100326269847 78.960 *31 Se 0.09995241132202 0.19863909035562 0.11785934058078 78.960 32 Se 0.80136090964438 0.90131332096640 0.11785934058078 78.960 33 Se 0.09868667903360 0.90004758867798 0.11785934058078 78.960 34 Se 0.19863909035562 0.09995241132202 0.61785934058078 78.960 35 Se 0.90131332096640 0.80136090964438 0.61785934058078 78.960 36 Se 0.90004758867798 0.09868667903360 0.61785934058078 78.960 *37 Se 0.07646596548665 0.18790191621440 0.38569253038865 78.960 38 Se 0.81209808378560 0.88856404927225 0.38569253038865 78.960 39 Se 0.11143595072775 0.92353403451335 0.38569253038865 78.960 40 Se 0.18790191621440 0.07646596548665 0.88569253038866 78.960 41 Se 0.88856404927225 0.81209808378560 0.88569253038866 78.960 42 Se 0.92353403451335 0.11143595072775 0.88569253038866 78.960 *43 Se 0.14254891431816 0.46729256545663 0.26148546546458 78.960 44 Se 0.53270743454337 0.67525634886153 0.26148546546458 78.960 45 Se 0.32474365113847 0.85745108568184 0.26148546546458 78.960 46 Se 0.46729256545663 0.14254891431816 0.76148546546458 78.960 47 Se 0.67525634886153 0.53270743454337 0.76148546546458 78.960 48 Se 0.85745108568184 0.32474365113847 0.76148546546458 78.960 49 Se 0.47098882907298 0.60036855894942 0.89191231178546 78.960 50 Se 0.64857005926155 0.80974739880906 0.00606820063339 78.960 51 Se 0.19025260119094 0.83882266045249 0.00606820063339 78.960 52 Se 0.35142994073845 0.16117733954751 0.50606820063339 78.960 53 Se 0.80974739880906 0.64857005926155 0.50606820063339 78.960 54 Se 0.83882266045249 0.19025260119094 0.50606820063339 78.960 *55 Se 0.29731058916633 0.10101185167091 0.26795256157942 78.960 56 Se 0.89898814832909 0.19629873749541 0.26795256157942 78.960 57 Se 0.80370126250458 0.70268941083367 0.26795256157942 78.960 58 Se 0.10101185167091 0.29731058916633 0.76795256157942 78.960 *59 Se 0.66883429974791 0.82114607235427 0.51484320841980 78.960 60 Se 0.70268941083367 0.80370126250458 0.76795256157942 78.960 61 Se 0.33116570025209 0.15231177260636 0.01484320841980 78.960 62 Se 0.84768822739364 0.17885392764572 0.01484320841980 78.960 63 Se 0.82114607235427 0.66883429974791 0.01484320841980 78.960 64 Se 0.15231177260636 0.33116570025209 0.51484320841980 78.960 65 Se 0.17885392764572 0.84768822739364 0.51484320841980 78.960 66 Se 0.19629873749541 0.89898814832909 0.76795256157942 78.960 *67 Ag 0.00000000000000 0.00000000000000 0.50766520363475 107.868 68 Ag 0.00000000000000 0.00000000000000 0.00766520363475 107.868 *69 Cs 0.65001943379242 0.02822084888671 0.75034958370460 132.905 *70 Cs 0.33333333333333 0.66666666666667 0.45418414393456 132.905 *71 Cs 0.66666666666667 0.33333333333333 0.58191326399021 132.905 72 Cs 0.33333333333333 0.66666666666667 0.08191326399021 132.905 73 Cs 0.66666666666667 0.33333333333333 0.95418414393456 132.905 74 Cs 0.97177915111329 0.62179858490571 0.75034958370460 132.905 75 Cs 0.37820141509429 0.34998056620758 0.75034958370460 132.905 76 Cs 0.02822084888671 0.65001943379242 0.25034958370460 132.905 77 Cs 0.62179858490571 0.97177915111329 0.25034958370460 132.905 78 Cs 0.34998056620758 0.37820141509429 0.25034958370460 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.576785760043814 0.000000000000000 0.000000000000000 b -6.788392880021907 11.757841369936759 0.000000000000000 c 0.000000000000000 0.000000000000000 13.763066269999999 Atomic positions (fractional): *1 Ti 0.01965475740207 0.34102280162765 0.39453958718403 47.867 > 1 *2 Ti 0.98125775041624 0.30837051296729 0.63367582501179 47.867 > 2 3 Ti 0.69162948703271 0.67288723744895 0.63367582501179 47.867 > 3 4 Ti 0.32711276255105 0.01874224958376 0.63367582501179 47.867 > 4 5 Ti 0.30837051296729 0.98125775041624 0.13367582501179 47.867 > 5 6 Ti 0.67288723744895 0.69162948703271 0.13367582501179 47.867 > 6 7 Ti 0.01874224958376 0.32711276255105 0.13367582501179 47.867 > 7 8 Ti 0.98034524259793 0.32136804422558 0.89453958718403 47.867 > 8 9 Ti 0.67863195577442 0.65897719837235 0.89453958718403 47.867 > 9 10 Ti 0.34102280162765 0.01965475740207 0.89453958718403 47.867 > 10 11 Ti 0.32136804422558 0.98034524259793 0.39453958718403 47.867 > 11 12 Ti 0.65897719837235 0.67863195577442 0.39453958718403 47.867 > 12 *13 Se 0.16117733954751 0.35142994073845 0.00606820063339 78.960 > 13 *14 Se 0.47625330070303 0.18073087598578 0.17632058202920 78.960 > 14 15 Se 0.81926912401422 0.29552242471725 0.17632058202920 78.960 > 15 16 Se 0.70447757528275 0.52374669929697 0.17632058202920 78.960 > 16 17 Se 0.18073087598578 0.47625330070303 0.67632058202920 78.960 > 17 18 Se 0.29552242471725 0.81926912401422 0.67632058202920 78.960 > 18 19 Se 0.52374669929697 0.70447757528275 0.67632058202920 78.960 > 19 *20 Se 0.52901117092702 0.12937972987644 0.39191231178546 78.960 > 20 21 Se 0.87062027012356 0.39963144105058 0.39191231178546 78.960 > 21 22 Se 0.60036855894942 0.47098882907298 0.39191231178546 78.960 > 22 23 Se 0.12937972987644 0.52901117092702 0.89191231178546 78.960 > 23 24 Se 0.39963144105058 0.87062027012356 0.89191231178546 78.960 > 24 *25 Se 0.99139406545559 0.46849055409562 0.02100326269847 78.960 > 25 26 Se 0.53150944590438 0.52290351135997 0.02100326269847 78.960 > 26 27 Se 0.47709648864004 0.00860593454441 0.02100326269847 78.960 > 27 28 Se 0.46849055409562 0.99139406545559 0.52100326269847 78.960 > 28 29 Se 0.52290351135997 0.53150944590438 0.52100326269847 78.960 > 29 30 Se 0.00860593454441 0.47709648864004 0.52100326269847 78.960 > 30 *31 Se 0.09995241132202 0.19863909035562 0.11785934058078 78.960 > 31 32 Se 0.80136090964438 0.90131332096640 0.11785934058078 78.960 > 32 33 Se 0.09868667903360 0.90004758867798 0.11785934058078 78.960 > 33 34 Se 0.19863909035562 0.09995241132202 0.61785934058078 78.960 > 34 35 Se 0.90131332096640 0.80136090964438 0.61785934058078 78.960 > 35 36 Se 0.90004758867798 0.09868667903360 0.61785934058078 78.960 > 36 *37 Se 0.07646596548665 0.18790191621440 0.38569253038865 78.960 > 37 38 Se 0.81209808378560 0.88856404927225 0.38569253038865 78.960 > 38 39 Se 0.11143595072775 0.92353403451335 0.38569253038865 78.960 > 39 40 Se 0.18790191621440 0.07646596548665 0.88569253038866 78.960 > 40 41 Se 0.88856404927225 0.81209808378560 0.88569253038866 78.960 > 41 42 Se 0.92353403451335 0.11143595072775 0.88569253038866 78.960 > 42 *43 Se 0.14254891431816 0.46729256545663 0.26148546546458 78.960 > 43 44 Se 0.53270743454337 0.67525634886153 0.26148546546458 78.960 > 44 45 Se 0.32474365113847 0.85745108568184 0.26148546546458 78.960 > 45 46 Se 0.46729256545663 0.14254891431816 0.76148546546458 78.960 > 46 47 Se 0.67525634886153 0.53270743454337 0.76148546546458 78.960 > 47 48 Se 0.85745108568184 0.32474365113847 0.76148546546458 78.960 > 48 49 Se 0.47098882907298 0.60036855894942 0.89191231178546 78.960 > 49 50 Se 0.64857005926155 0.80974739880906 0.00606820063339 78.960 > 50 51 Se 0.19025260119094 0.83882266045249 0.00606820063339 78.960 > 51 52 Se 0.35142994073845 0.16117733954751 0.50606820063339 78.960 > 52 53 Se 0.80974739880906 0.64857005926155 0.50606820063339 78.960 > 53 54 Se 0.83882266045249 0.19025260119094 0.50606820063339 78.960 > 54 *55 Se 0.29731058916633 0.10101185167091 0.26795256157942 78.960 > 55 56 Se 0.89898814832909 0.19629873749541 0.26795256157942 78.960 > 56 57 Se 0.80370126250458 0.70268941083367 0.26795256157942 78.960 > 57 58 Se 0.10101185167091 0.29731058916633 0.76795256157942 78.960 > 58 *59 Se 0.66883429974791 0.82114607235427 0.51484320841980 78.960 > 59 60 Se 0.70268941083367 0.80370126250458 0.76795256157942 78.960 > 60 61 Se 0.33116570025209 0.15231177260636 0.01484320841980 78.960 > 61 62 Se 0.84768822739364 0.17885392764572 0.01484320841980 78.960 > 62 63 Se 0.82114607235427 0.66883429974791 0.01484320841980 78.960 > 63 64 Se 0.15231177260636 0.33116570025209 0.51484320841980 78.960 > 64 65 Se 0.17885392764572 0.84768822739364 0.51484320841980 78.960 > 65 66 Se 0.19629873749541 0.89898814832909 0.76795256157942 78.960 > 66 *67 Ag 0.00000000000000 0.00000000000000 0.50766520363475 107.868 > 67 68 Ag 0.00000000000000 0.00000000000000 0.00766520363475 107.868 > 68 *69 Cs 0.65001943379242 0.02822084888671 0.75034958370460 132.905 > 69 *70 Cs 0.33333333333333 0.66666666666667 0.45418414393456 132.905 > 70 *71 Cs 0.66666666666667 0.33333333333333 0.58191326399021 132.905 > 71 72 Cs 0.33333333333333 0.66666666666667 0.08191326399021 132.905 > 72 73 Cs 0.66666666666667 0.33333333333333 0.95418414393456 132.905 > 73 74 Cs 0.97177915111329 0.62179858490571 0.75034958370460 132.905 > 74 75 Cs 0.37820141509429 0.34998056620758 0.75034958370460 132.905 > 75 76 Cs 0.02822084888671 0.65001943379242 0.25034958370460 132.905 > 76 77 Cs 0.62179858490571 0.97177915111329 0.25034958370460 132.905 > 77 78 Cs 0.34998056620758 0.37820141509429 0.25034958370460 132.905 > 78 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.576785760043814 0.000000000000000 0.000000000000000 b -6.788392880021907 11.757841369936759 0.000000000000000 c 0.000000000000000 0.000000000000000 13.763066269999999 Atomic positions (fractional): *1 Ti 0.01965475740207 0.34102280162765 0.39453958718403 47.867 > 1 *2 Ti 0.98125775041624 0.30837051296729 0.63367582501179 47.867 > 2 3 Ti 0.69162948703271 0.67288723744895 0.63367582501179 47.867 > 3 4 Ti 0.32711276255105 0.01874224958376 0.63367582501179 47.867 > 4 5 Ti 0.30837051296729 0.98125775041624 0.13367582501179 47.867 > 5 6 Ti 0.67288723744895 0.69162948703271 0.13367582501179 47.867 > 6 7 Ti 0.01874224958376 0.32711276255105 0.13367582501179 47.867 > 7 8 Ti 0.98034524259793 0.32136804422558 0.89453958718403 47.867 > 8 9 Ti 0.67863195577442 0.65897719837235 0.89453958718403 47.867 > 9 10 Ti 0.34102280162765 0.01965475740207 0.89453958718403 47.867 > 10 11 Ti 0.32136804422558 0.98034524259793 0.39453958718403 47.867 > 11 12 Ti 0.65897719837235 0.67863195577442 0.39453958718403 47.867 > 12 *13 Se 0.16117733954751 0.35142994073845 0.00606820063339 78.960 > 13 *14 Se 0.47625330070303 0.18073087598578 0.17632058202920 78.960 > 14 15 Se 0.81926912401422 0.29552242471725 0.17632058202920 78.960 > 15 16 Se 0.70447757528275 0.52374669929697 0.17632058202920 78.960 > 16 17 Se 0.18073087598578 0.47625330070303 0.67632058202920 78.960 > 17 18 Se 0.29552242471725 0.81926912401422 0.67632058202920 78.960 > 18 19 Se 0.52374669929697 0.70447757528275 0.67632058202920 78.960 > 19 *20 Se 0.52901117092702 0.12937972987644 0.39191231178546 78.960 > 20 21 Se 0.87062027012356 0.39963144105058 0.39191231178546 78.960 > 21 22 Se 0.60036855894942 0.47098882907298 0.39191231178546 78.960 > 22 23 Se 0.12937972987644 0.52901117092702 0.89191231178546 78.960 > 23 24 Se 0.39963144105058 0.87062027012356 0.89191231178546 78.960 > 24 *25 Se 0.99139406545559 0.46849055409562 0.02100326269847 78.960 > 25 26 Se 0.53150944590438 0.52290351135997 0.02100326269847 78.960 > 26 27 Se 0.47709648864004 0.00860593454441 0.02100326269847 78.960 > 27 28 Se 0.46849055409562 0.99139406545559 0.52100326269847 78.960 > 28 29 Se 0.52290351135997 0.53150944590438 0.52100326269847 78.960 > 29 30 Se 0.00860593454441 0.47709648864004 0.52100326269847 78.960 > 30 *31 Se 0.09995241132202 0.19863909035562 0.11785934058078 78.960 > 31 32 Se 0.80136090964438 0.90131332096640 0.11785934058078 78.960 > 32 33 Se 0.09868667903360 0.90004758867798 0.11785934058078 78.960 > 33 34 Se 0.19863909035562 0.09995241132202 0.61785934058078 78.960 > 34 35 Se 0.90131332096640 0.80136090964438 0.61785934058078 78.960 > 35 36 Se 0.90004758867798 0.09868667903360 0.61785934058078 78.960 > 36 *37 Se 0.07646596548665 0.18790191621440 0.38569253038865 78.960 > 37 38 Se 0.81209808378560 0.88856404927225 0.38569253038865 78.960 > 38 39 Se 0.11143595072775 0.92353403451335 0.38569253038865 78.960 > 39 40 Se 0.18790191621440 0.07646596548665 0.88569253038866 78.960 > 40 41 Se 0.88856404927225 0.81209808378560 0.88569253038866 78.960 > 41 42 Se 0.92353403451335 0.11143595072775 0.88569253038866 78.960 > 42 *43 Se 0.14254891431816 0.46729256545663 0.26148546546458 78.960 > 43 44 Se 0.53270743454337 0.67525634886153 0.26148546546458 78.960 > 44 45 Se 0.32474365113847 0.85745108568184 0.26148546546458 78.960 > 45 46 Se 0.46729256545663 0.14254891431816 0.76148546546458 78.960 > 46 47 Se 0.67525634886153 0.53270743454337 0.76148546546458 78.960 > 47 48 Se 0.85745108568184 0.32474365113847 0.76148546546458 78.960 > 48 49 Se 0.47098882907298 0.60036855894942 0.89191231178546 78.960 > 49 50 Se 0.64857005926155 0.80974739880906 0.00606820063339 78.960 > 50 51 Se 0.19025260119094 0.83882266045249 0.00606820063339 78.960 > 51 52 Se 0.35142994073845 0.16117733954751 0.50606820063339 78.960 > 52 53 Se 0.80974739880906 0.64857005926155 0.50606820063339 78.960 > 53 54 Se 0.83882266045249 0.19025260119094 0.50606820063339 78.960 > 54 *55 Se 0.29731058916633 0.10101185167091 0.26795256157942 78.960 > 55 56 Se 0.89898814832909 0.19629873749541 0.26795256157942 78.960 > 56 57 Se 0.80370126250458 0.70268941083367 0.26795256157942 78.960 > 57 58 Se 0.10101185167091 0.29731058916633 0.76795256157942 78.960 > 58 *59 Se 0.66883429974791 0.82114607235427 0.51484320841980 78.960 > 59 60 Se 0.70268941083367 0.80370126250458 0.76795256157942 78.960 > 60 61 Se 0.33116570025209 0.15231177260636 0.01484320841980 78.960 > 61 62 Se 0.84768822739364 0.17885392764572 0.01484320841980 78.960 > 62 63 Se 0.82114607235427 0.66883429974791 0.01484320841980 78.960 > 63 64 Se 0.15231177260636 0.33116570025209 0.51484320841980 78.960 > 64 65 Se 0.17885392764572 0.84768822739364 0.51484320841980 78.960 > 65 66 Se 0.19629873749541 0.89898814832909 0.76795256157942 78.960 > 66 *67 Ag 0.00000000000000 0.00000000000000 0.50766520363475 107.868 > 67 68 Ag 0.00000000000000 0.00000000000000 0.00766520363475 107.868 > 68 *69 Cs 0.65001943379242 0.02822084888671 0.75034958370460 132.905 > 69 *70 Cs 0.33333333333333 0.66666666666667 0.45418414393456 132.905 > 70 *71 Cs 0.66666666666667 0.33333333333333 0.58191326399021 132.905 > 71 72 Cs 0.33333333333333 0.66666666666667 0.08191326399021 132.905 > 72 73 Cs 0.66666666666667 0.33333333333333 0.95418414393456 132.905 > 73 74 Cs 0.97177915111329 0.62179858490571 0.75034958370460 132.905 > 74 75 Cs 0.37820141509429 0.34998056620758 0.75034958370460 132.905 > 75 76 Cs 0.02822084888671 0.65001943379242 0.25034958370460 132.905 > 76 77 Cs 0.62179858490571 0.97177915111329 0.25034958370460 132.905 > 77 78 Cs 0.34998056620758 0.37820141509429 0.25034958370460 132.905 > 78 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3108818 0.0000000 0.0000000 0.0000000 6.3108818 0.0000000 0.0000000 0.0000000 22.0752086 -------------------------- Born effective charges -------------------------- 1 Ti 1.4060923 -0.2645750 -0.4721884 -0.5186326 1.3691458 -0.3425451 -0.6071914 -2.6953449 8.4611687 2 Ti 1.1711474 -0.0325252 -0.3564802 -0.2383423 1.3148912 0.5878645 -2.2106237 1.0371340 9.5884804 3 Ti 1.1616662 0.2328683 -0.3308655 0.0270512 1.3243724 -0.6026532 0.2071275 -2.4330232 9.5884804 4 Ti 1.3962443 0.1083826 0.6873457 -0.0974346 1.0897943 0.0147887 2.0034962 1.3958893 9.5884804 5 Ti 1.3962443 -0.1083826 0.6873457 0.0974346 1.0897943 -0.0147887 2.0034962 -1.3958893 9.5884804 6 Ti 1.1711474 0.0325252 -0.3564802 0.2383423 1.3148912 -0.5878645 -2.2106237 -1.0371340 9.5884804 7 Ti 1.1616662 -0.2328683 -0.3308655 -0.0270512 1.3243724 0.6026532 0.2071275 2.4330232 9.5884804 8 Ti 1.0392436 -0.3068323 0.5327470 -0.0527748 1.7359945 0.2376546 2.6378329 -0.8218293 8.4611687 9 Ti 1.4060923 0.2645750 -0.4721884 0.5186326 1.3691458 0.3425451 -0.6071914 2.6953449 8.4611687 10 Ti 1.7175212 -0.3388290 -0.0605586 -0.0847714 1.0577169 -0.5801997 -2.0306415 -1.8735156 8.4611687 11 Ti 1.7175212 0.3388290 -0.0605586 0.0847714 1.0577169 0.5801997 -2.0306415 1.8735156 8.4611687 12 Ti 1.0392436 0.3068323 0.5327470 0.0527748 1.7359945 -0.2376546 2.6378329 0.8218293 8.4611687 13 Se -0.4390992 -0.6299045 0.6995472 -0.5371992 0.1359332 -0.6569634 0.5651410 -1.8749543 -2.6645928 14 Se -0.9032946 -0.6117252 0.0092180 -0.7669270 -1.0459344 0.1203772 0.3967014 0.1135764 -2.4527867 15 Se -1.6072484 0.3604991 -0.1088587 0.2052973 -0.3419806 -0.0522056 -0.2967107 0.2867653 -2.4527867 16 Se -0.4133005 0.4840288 0.0996407 0.3288270 -1.5359285 -0.0681717 -0.0999907 -0.4003417 -2.4527867 17 Se -0.4133005 -0.4840288 0.0996407 -0.3288270 -1.5359285 0.0681717 -0.0999907 0.4003417 -2.4527867 18 Se -0.9032946 0.6117252 0.0092180 0.7669270 -1.0459344 -0.1203772 0.3967014 -0.1135764 -2.4527867 19 Se -1.6072484 -0.3604991 -0.1088587 -0.2052973 -0.3419806 0.0522056 -0.2967107 -0.2867653 -2.4527867 20 Se -1.4896305 -0.7092113 1.0459644 -0.3763057 -0.7277489 -0.0403035 0.8887796 -0.6411892 0.6629997 21 Se -1.3882619 0.4348309 -0.4880783 0.7677365 -0.8291175 0.9259835 0.1108964 1.0903003 0.6629997 22 Se -0.4481767 -0.2249780 -0.5578861 0.1079276 -1.7692027 -0.8856800 -0.9996759 -0.4491111 0.6629997 23 Se -0.4481767 0.2249780 -0.5578861 -0.1079276 -1.7692027 0.8856800 -0.9996759 0.4491111 0.6629997 24 Se -1.4896305 0.7092113 1.0459644 0.3763057 -0.7277489 0.0403035 0.8887796 0.6411892 0.6629997 25 Se -0.3995941 0.3124957 -0.0854352 0.5423788 -0.4295170 -0.8879184 -1.9038765 -1.6838427 -1.7975531 26 Se -0.0518648 -0.3416172 0.8116775 -0.1117340 -0.7772464 0.3699701 2.4101888 -0.8068841 -1.7975531 27 Se -0.7922078 -0.3157032 -0.7262423 -0.0858201 -0.0369033 0.5179482 -0.5063123 2.4907268 -1.7975531 28 Se -0.7922078 0.3157032 -0.7262423 0.0858201 -0.0369033 -0.5179482 -0.5063123 -2.4907268 -1.7975531 29 Se -0.3995941 -0.3124957 -0.0854352 -0.5423788 -0.4295170 0.8879184 -1.9038765 1.6838427 -1.7975531 30 Se -0.0518648 0.3416172 0.8116775 0.1117340 -0.7772464 -0.3699701 2.4101888 0.8068841 -1.7975531 31 Se -0.9148228 0.6501894 -0.4289078 0.5924733 -0.8281157 0.2724666 0.3741413 0.2984474 -0.7316913 32 Se -0.3117038 -0.2442623 -0.0215091 -0.3019784 -1.4312348 -0.5076783 -0.4455337 0.1747922 -0.7316913 33 Se -1.3878812 -0.3193529 0.4504169 -0.3770690 -0.3550574 0.2352118 0.0713924 -0.4732396 -0.7316913 34 Se -1.3878812 0.3193529 0.4504169 0.3770690 -0.3550574 -0.2352118 0.0713924 0.4732396 -0.7316913 35 Se -0.9148228 -0.6501894 -0.4289078 -0.5924733 -0.8281157 -0.2724666 0.3741413 -0.2984474 -0.7316913 36 Se -0.3117038 0.2442623 -0.0215091 0.3019784 -1.4312348 0.5076783 -0.4455337 -0.1747922 -0.7316913 37 Se -0.9694535 0.4056544 0.0405602 0.5032962 -1.1086074 -0.3251291 -1.4618859 -0.6184252 -2.0105568 38 Se -0.6802318 -0.3363140 0.2612899 -0.2386721 -1.3978292 0.1976907 1.2665149 -0.9568177 -2.0105568 39 Se -1.4674061 -0.2158032 -0.3018501 -0.1181613 -0.6106548 0.1274383 0.1953710 1.5752429 -2.0105568 40 Se -1.4674061 0.2158032 -0.3018501 0.1181613 -0.6106548 -0.1274383 0.1953710 -1.5752429 -2.0105568 41 Se -0.9694535 -0.4056544 0.0405602 -0.5032962 -1.1086074 0.3251291 -1.4618859 0.6184252 -2.0105568 42 Se -0.6802318 0.3363140 0.2612899 0.2386721 -1.3978292 -0.1976907 1.2665149 0.9568177 -2.0105568 43 Se -0.8824791 -0.1904026 0.2319018 -0.6184214 -2.0965701 -0.1271605 0.1322478 -0.0146541 -7.1962428 44 Se -2.1432784 -0.1095014 -0.0058266 -0.5375202 -0.8357708 0.2644131 -0.0534331 0.1218570 -7.1962428 45 Se -1.4428163 0.9419322 -0.2260752 0.5139134 -1.5362329 -0.1372526 -0.0788147 -0.1072029 -7.1962428 46 Se -1.4428163 -0.9419322 -0.2260752 -0.5139134 -1.5362329 0.1372526 -0.0788147 0.1072029 -7.1962428 47 Se -0.8824791 0.1904026 0.2319018 0.6184214 -2.0965701 0.1271605 0.1322478 0.0146541 -7.1962428 48 Se -2.1432784 0.1095014 -0.0058266 0.5375202 -0.8357708 -0.2644131 -0.0534331 -0.1218570 -7.1962428 49 Se -1.3882619 -0.4348309 -0.4880783 -0.7677365 -0.8291175 -0.9259835 0.1108964 -1.0903003 0.6629997 50 Se -0.5131956 0.4944196 0.2191734 0.5871249 0.2100297 0.9343073 1.3411876 1.4269037 -2.6645928 51 Se 0.4975459 -0.0035731 -0.9187206 0.0891322 -0.8007118 -0.2773439 -1.9063286 0.4480507 -2.6645928 52 Se 0.4975459 0.0035731 -0.9187206 -0.0891322 -0.8007118 0.2773439 -1.9063286 -0.4480507 -2.6645928 53 Se -0.4390992 0.6299045 0.6995472 0.5371992 0.1359332 0.6569634 0.5651410 1.8749543 -2.6645928 54 Se -0.5131956 -0.4944196 0.2191734 -0.5871249 0.2100297 -0.9343073 1.3411876 -1.4269037 -2.6645928 55 Se 0.4406122 0.8804057 -0.6591602 0.8235292 0.2467039 -0.6831794 -2.1772116 -1.5750311 -2.9224020 56 Se 1.0330065 -0.4815102 0.9212308 -0.5383867 -0.3456903 -0.2292598 2.4526228 -1.0980050 -2.9224020 57 Se -0.4426445 -0.3135807 -0.2620706 -0.3704572 1.1299606 0.9124392 -0.2754111 2.6730361 -2.9224020 58 Se -0.4426445 0.3135807 -0.2620706 0.3704572 1.1299606 -0.9124392 -0.2754111 -2.6730361 -2.9224020 59 Se -0.1470133 0.5888291 -0.6407716 0.7768393 -0.2975036 -0.6669307 -2.8978136 -2.3956620 -1.1739569 60 Se 1.0330065 0.4815102 0.9212308 0.5383867 -0.3456903 0.2292598 2.4526228 1.0980050 -2.9224020 61 Se 0.3314707 0.5005864 0.8979647 0.3125762 -0.7759877 0.2214591 3.5236110 1.3117492 -1.1739569 62 Se -0.1470133 -0.5888291 -0.6407716 -0.7768393 -0.2975036 0.6669307 -2.8978136 2.3956620 -1.1739569 63 Se -0.8512328 0.3702580 -0.2571931 0.1822478 0.4067158 -0.8883898 -0.6257974 -3.7074112 -1.1739569 64 Se -0.8512328 -0.3702580 -0.2571931 -0.1822478 0.4067158 0.8883898 -0.6257974 3.7074112 -1.1739569 65 Se 0.3314707 -0.5005864 0.8979647 -0.3125762 -0.7759877 -0.2214591 3.5236110 -1.3117492 -1.1739569 66 Se 0.4406122 -0.8804057 -0.6591602 -0.8235292 0.2467039 0.6831794 -2.1772116 1.5750311 -2.9224020 67 Ag 1.3940490 0.0921014 0.0000000 -0.0921014 1.3940490 -0.0000000 -0.0000000 0.0000000 0.6924709 68 Ag 1.3940490 -0.0921014 0.0000000 0.0921014 1.3940490 -0.0000000 -0.0000000 0.0000000 0.6924709 69 Cs 2.2487368 0.2341278 -0.1154303 0.1941501 1.0726817 -0.0115461 -0.0058210 0.0490512 1.1790220 70 Cs 1.8087447 -0.2563810 0.0000000 0.2563810 1.8087447 -0.0000000 -0.0000000 0.0000000 1.3576603 71 Cs 1.7073658 0.3275295 0.0000000 -0.3275295 1.7073658 -0.0000000 -0.0000000 0.0000000 1.1242034 72 Cs 1.7073658 -0.3275295 0.0000000 0.3275295 1.7073658 -0.0000000 -0.0000000 0.0000000 1.1242034 73 Cs 1.8087447 0.2563810 0.0000000 -0.2563810 1.8087447 -0.0000000 -0.0000000 0.0000000 1.3576603 74 Cs 1.5521452 -0.5963274 0.0677144 -0.6363051 1.7692732 -0.0941925 -0.0395691 -0.0295668 1.1790220 75 Cs 1.1812457 0.4221662 0.0477159 0.3821885 2.1401728 0.1057387 0.0453901 -0.0194844 1.1790220 76 Cs 1.1812457 -0.4221662 0.0477159 -0.3821885 2.1401728 -0.1057387 0.0453901 0.0194844 1.1790220 77 Cs 2.2487368 -0.2341278 -0.1154303 -0.1941501 1.0726817 0.0115461 -0.0058210 -0.0490512 1.1790220 78 Cs 1.5521452 0.5963274 0.0677144 0.6363051 1.7692732 0.0941925 -0.0395691 0.0295668 1.1790220 ---------------------------------------------------------------------------- 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: 234/234 Permutation basis: 27261/27261 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4641 Number of blocks in projector: 2088 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 2085 Use submatrix version of eigh solver. (1) Block: 500 / 2085 (2) Block: 250 / 500 (2) 204 eigenvectors found. (2) Block: 500 / 500 (2) 204 eigenvectors found. (2) Complementary block size: 92 (2) Compute compressed projector. (2) Use standard solver. (2) 38 eigenvectors found. (1) 446 eigenvectors found. (1) Block: 1000 / 2085 (2) Block: 250 / 500 (2) 206 eigenvectors found. (2) Block: 500 / 500 (2) 208 eigenvectors found. (2) Complementary block size: 86 (2) Compute compressed projector. (2) Use standard solver. (2) 36 eigenvectors found. (1) 450 eigenvectors found. (1) Block: 1500 / 2085 (2) Block: 250 / 500 (2) 204 eigenvectors found. (2) Block: 500 / 500 (2) 213 eigenvectors found. (2) Complementary block size: 83 (2) Compute compressed projector. (2) Use standard solver. (2) 37 eigenvectors found. (1) 454 eigenvectors found. (1) Block: 2085 / 2085 (2) Block: 250 / 585 (2) 216 eigenvectors found. (2) Block: 500 / 585 (2) 212 eigenvectors found. (2) Block: 585 / 585 (2) 67 eigenvectors found. (2) Complementary block size: 90 (2) Compute compressed projector. (2) Use standard solver. (2) 52 eigenvectors found. (1) 547 eigenvectors found. (1) Complementary block size: 188 (1) Compute compressed projector. (1) Use standard solver. (1) 134 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 2016 Use submatrix version of eigh solver. (1) Block: 500 / 2016 (2) Block: 250 / 500 (2) 202 eigenvectors found. (2) Block: 500 / 500 (2) 206 eigenvectors found. (2) Complementary block size: 92 (2) Compute compressed projector. (2) Use standard solver. (2) 44 eigenvectors found. (1) 452 eigenvectors found. (1) Block: 1000 / 2016 (2) Block: 250 / 500 (2) 206 eigenvectors found. (2) Block: 500 / 500 (2) 214 eigenvectors found. (2) Complementary block size: 80 (2) Compute compressed projector. (2) Use standard solver. (2) 36 eigenvectors found. (1) 456 eigenvectors found. (1) Block: 1500 / 2016 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2016 / 2016 (2) Block: 250 / 516 (2) 202 eigenvectors found. (2) Block: 516 / 516 (2) 218 eigenvectors found. (2) Complementary block size: 96 (2) Compute compressed projector. (2) Use standard solver. (2) 48 eigenvectors found. (1) 468 eigenvectors found. (1) Complementary block size: 172 (1) Compute compressed projector. (1) Use standard solver. (1) 124 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 540 Use submatrix version of eigh solver. (1) Block: 540 / 540 (2) Block: 250 / 540 (2) 235 eigenvectors found. (2) Block: 540 / 540 (2) 275 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 525 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4641, 4524), data: False |-- (540, 525), data: False |-- (540, 525), data: False |-- (540, 15), data: (540, 30) @ (30, 15) |-- (290, 275), data: True |-- (250, 235), data: True |-- (2016, 1968), data: False |-- (2016, 124), data: (2016, 172) @ (172, 124) |-- (516, 468), data: False |-- (516, 48), data: (516, 96) @ (96, 48) |-- (266, 218), data: True |-- (250, 202), data: True |-- (500, 468), data: False |-- (500, 28), data: (500, 60) @ (60, 28) |-- (250, 222), data: True |-- (250, 218), data: True |-- (500, 456), data: False |-- (500, 36), data: (500, 80) @ (80, 36) |-- (250, 214), data: True |-- (250, 206), data: True |-- (500, 452), data: False |-- (500, 44), data: (500, 92) @ (92, 44) |-- (250, 206), data: True |-- (250, 202), data: True |-- (2085, 2031), data: False |-- (2085, 134), data: (2085, 188) @ (188, 134) |-- (585, 547), data: False |-- (585, 52), data: (585, 90) @ (90, 52) |-- (85, 67), data: True |-- (250, 212), data: True |-- (250, 216), data: True |-- (500, 454), data: False |-- (500, 37), data: (500, 83) @ (83, 37) |-- (250, 213), data: True |-- (250, 204), data: True |-- (500, 450), data: False |-- (500, 36), data: (500, 86) @ (86, 36) |-- (250, 208), data: True |-- (250, 206), data: True |-- (500, 446), data: False |-- (500, 38), data: (500, 92) @ (92, 38) |-- (250, 204), data: True |-- (250, 204), data: True ----- Solver_atoms: 1 -- 78 / 78 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 1600 - Time: 1.133 Solver_block: 200 / 1600 - Time: 1.101 Solver_block: 300 / 1600 - Time: 1.091 Solver_block: 400 / 1600 - Time: 1.118 Solver_block: 500 / 1600 - Time: 1.088 Solver_block: 600 / 1600 - Time: 1.119 Solver_block: 700 / 1600 - Time: 1.093 Solver_block: 800 / 1600 - Time: 1.103 Solver_block: 900 / 1600 - Time: 1.112 Solver_block: 1000 / 1600 - Time: 1.099 Solver_block: 1100 / 1600 - Time: 1.090 Solver_block: 1200 / 1600 - Time: 1.110 Solver_block: 1300 / 1600 - Time: 1.094 Solver_block: 1400 / 1600 - Time: 1.100 Solver_block: 1500 / 1600 - Time: 1.104 Solver_block: 1600 / 1600 - Time: 1.112 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 18.060 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 234/234 Permutation basis: 27261/27261 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4641 Number of blocks in projector: 2088 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 2085 Use submatrix version of eigh solver. (1) Block: 500 / 2085 (2) Block: 250 / 500 (2) 204 eigenvectors found. (2) Block: 500 / 500 (2) 204 eigenvectors found. (2) Complementary block size: 92 (2) Compute compressed projector. (2) Use standard solver. (2) 38 eigenvectors found. (1) 446 eigenvectors found. (1) Block: 1000 / 2085 (2) Block: 250 / 500 (2) 206 eigenvectors found. (2) Block: 500 / 500 (2) 208 eigenvectors found. (2) Complementary block size: 86 (2) Compute compressed projector. (2) Use standard solver. (2) 36 eigenvectors found. (1) 450 eigenvectors found. (1) Block: 1500 / 2085 (2) Block: 250 / 500 (2) 204 eigenvectors found. (2) Block: 500 / 500 (2) 213 eigenvectors found. (2) Complementary block size: 83 (2) Compute compressed projector. (2) Use standard solver. (2) 37 eigenvectors found. (1) 454 eigenvectors found. (1) Block: 2085 / 2085 (2) Block: 250 / 585 (2) 216 eigenvectors found. (2) Block: 500 / 585 (2) 212 eigenvectors found. (2) Block: 585 / 585 (2) 67 eigenvectors found. (2) Complementary block size: 90 (2) Compute compressed projector. (2) Use standard solver. (2) 52 eigenvectors found. (1) 547 eigenvectors found. (1) Complementary block size: 188 (1) Compute compressed projector. (1) Use standard solver. (1) 134 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 2016 Use submatrix version of eigh solver. (1) Block: 500 / 2016 (2) Block: 250 / 500 (2) 202 eigenvectors found. (2) Block: 500 / 500 (2) 206 eigenvectors found. (2) Complementary block size: 92 (2) Compute compressed projector. (2) Use standard solver. (2) 44 eigenvectors found. (1) 452 eigenvectors found. (1) Block: 1000 / 2016 (2) Block: 250 / 500 (2) 206 eigenvectors found. (2) Block: 500 / 500 (2) 214 eigenvectors found. (2) Complementary block size: 80 (2) Compute compressed projector. (2) Use standard solver. (2) 36 eigenvectors found. (1) 456 eigenvectors found. (1) Block: 1500 / 2016 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2016 / 2016 (2) Block: 250 / 516 (2) 202 eigenvectors found. (2) Block: 516 / 516 (2) 218 eigenvectors found. (2) Complementary block size: 96 (2) Compute compressed projector. (2) Use standard solver. (2) 48 eigenvectors found. (1) 468 eigenvectors found. (1) Complementary block size: 172 (1) Compute compressed projector. (1) Use standard solver. (1) 124 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 540 Use submatrix version of eigh solver. (1) Block: 540 / 540 (2) Block: 250 / 540 (2) 235 eigenvectors found. (2) Block: 540 / 540 (2) 275 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 525 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4641, 4524), data: False |-- (540, 525), data: False |-- (540, 525), data: False |-- (540, 15), data: (540, 30) @ (30, 15) |-- (290, 275), data: True |-- (250, 235), data: True |-- (2016, 1968), data: False |-- (2016, 124), data: (2016, 172) @ (172, 124) |-- (516, 468), data: False |-- (516, 48), data: (516, 96) @ (96, 48) |-- (266, 218), data: True |-- (250, 202), data: True |-- (500, 468), data: False |-- (500, 28), data: (500, 60) @ (60, 28) |-- (250, 222), data: True |-- (250, 218), data: True |-- (500, 456), data: False |-- (500, 36), data: (500, 80) @ (80, 36) |-- (250, 214), data: True |-- (250, 206), data: True |-- (500, 452), data: False |-- (500, 44), data: (500, 92) @ (92, 44) |-- (250, 206), data: True |-- (250, 202), data: True |-- (2085, 2031), data: False |-- (2085, 134), data: (2085, 188) @ (188, 134) |-- (585, 547), data: False |-- (585, 52), data: (585, 90) @ (90, 52) |-- (85, 67), data: True |-- (250, 212), data: True |-- (250, 216), data: True |-- (500, 454), data: False |-- (500, 37), data: (500, 83) @ (83, 37) |-- (250, 213), data: True |-- (250, 204), data: True |-- (500, 450), data: False |-- (500, 36), data: (500, 86) @ (86, 36) |-- (250, 208), data: True |-- (250, 206), data: True |-- (500, 446), data: False |-- (500, 38), data: (500, 92) @ (92, 38) |-- (250, 204), data: True |-- (250, 204), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 01:48:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:48:02]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P31c (159) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.576785760043814 0.000000000000000 0.000000000000000 b -6.788392880021907 11.757841369936759 0.000000000000000 c 0.000000000000000 0.000000000000000 13.763066269999999 Atomic positions (fractional): 1 Ti 0.01965475740207 0.34102280162765 0.39453958718403 47.867 2 Ti 0.98125775041624 0.30837051296729 0.63367582501179 47.867 3 Ti 0.69162948703271 0.67288723744895 0.63367582501179 47.867 4 Ti 0.32711276255105 0.01874224958376 0.63367582501179 47.867 5 Ti 0.30837051296729 0.98125775041624 0.13367582501179 47.867 6 Ti 0.67288723744895 0.69162948703271 0.13367582501179 47.867 7 Ti 0.01874224958376 0.32711276255105 0.13367582501179 47.867 8 Ti 0.98034524259793 0.32136804422558 0.89453958718403 47.867 9 Ti 0.67863195577442 0.65897719837235 0.89453958718403 47.867 10 Ti 0.34102280162765 0.01965475740207 0.89453958718403 47.867 11 Ti 0.32136804422558 0.98034524259793 0.39453958718403 47.867 12 Ti 0.65897719837235 0.67863195577442 0.39453958718403 47.867 13 Se 0.16117733954751 0.35142994073845 0.00606820063339 78.960 14 Se 0.47625330070303 0.18073087598578 0.17632058202920 78.960 15 Se 0.81926912401422 0.29552242471725 0.17632058202920 78.960 16 Se 0.70447757528275 0.52374669929697 0.17632058202920 78.960 17 Se 0.18073087598578 0.47625330070303 0.67632058202920 78.960 18 Se 0.29552242471725 0.81926912401422 0.67632058202920 78.960 19 Se 0.52374669929697 0.70447757528275 0.67632058202920 78.960 20 Se 0.52901117092702 0.12937972987644 0.39191231178546 78.960 21 Se 0.87062027012356 0.39963144105058 0.39191231178546 78.960 22 Se 0.60036855894942 0.47098882907298 0.39191231178546 78.960 23 Se 0.12937972987644 0.52901117092702 0.89191231178546 78.960 24 Se 0.39963144105058 0.87062027012356 0.89191231178546 78.960 25 Se 0.99139406545559 0.46849055409562 0.02100326269847 78.960 26 Se 0.53150944590438 0.52290351135997 0.02100326269847 78.960 27 Se 0.47709648864004 0.00860593454441 0.02100326269847 78.960 28 Se 0.46849055409562 0.99139406545559 0.52100326269847 78.960 29 Se 0.52290351135997 0.53150944590438 0.52100326269847 78.960 30 Se 0.00860593454441 0.47709648864004 0.52100326269847 78.960 31 Se 0.09995241132202 0.19863909035562 0.11785934058078 78.960 32 Se 0.80136090964438 0.90131332096640 0.11785934058078 78.960 33 Se 0.09868667903360 0.90004758867798 0.11785934058078 78.960 34 Se 0.19863909035562 0.09995241132202 0.61785934058078 78.960 35 Se 0.90131332096640 0.80136090964438 0.61785934058078 78.960 36 Se 0.90004758867798 0.09868667903360 0.61785934058078 78.960 37 Se 0.07646596548665 0.18790191621440 0.38569253038865 78.960 38 Se 0.81209808378560 0.88856404927225 0.38569253038865 78.960 39 Se 0.11143595072775 0.92353403451335 0.38569253038865 78.960 40 Se 0.18790191621440 0.07646596548665 0.88569253038866 78.960 41 Se 0.88856404927225 0.81209808378560 0.88569253038866 78.960 42 Se 0.92353403451335 0.11143595072775 0.88569253038866 78.960 43 Se 0.14254891431816 0.46729256545663 0.26148546546458 78.960 44 Se 0.53270743454337 0.67525634886153 0.26148546546458 78.960 45 Se 0.32474365113847 0.85745108568184 0.26148546546458 78.960 46 Se 0.46729256545663 0.14254891431816 0.76148546546458 78.960 47 Se 0.67525634886153 0.53270743454337 0.76148546546458 78.960 48 Se 0.85745108568184 0.32474365113847 0.76148546546458 78.960 49 Se 0.47098882907298 0.60036855894942 0.89191231178546 78.960 50 Se 0.64857005926155 0.80974739880906 0.00606820063339 78.960 51 Se 0.19025260119094 0.83882266045249 0.00606820063339 78.960 52 Se 0.35142994073845 0.16117733954751 0.50606820063339 78.960 53 Se 0.80974739880906 0.64857005926155 0.50606820063339 78.960 54 Se 0.83882266045249 0.19025260119094 0.50606820063339 78.960 55 Se 0.29731058916633 0.10101185167091 0.26795256157942 78.960 56 Se 0.89898814832909 0.19629873749541 0.26795256157942 78.960 57 Se 0.80370126250458 0.70268941083367 0.26795256157942 78.960 58 Se 0.10101185167091 0.29731058916633 0.76795256157942 78.960 59 Se 0.66883429974791 0.82114607235427 0.51484320841980 78.960 60 Se 0.70268941083367 0.80370126250458 0.76795256157942 78.960 61 Se 0.33116570025209 0.15231177260636 0.01484320841980 78.960 62 Se 0.84768822739364 0.17885392764572 0.01484320841980 78.960 63 Se 0.82114607235427 0.66883429974791 0.01484320841980 78.960 64 Se 0.15231177260636 0.33116570025209 0.51484320841980 78.960 65 Se 0.17885392764572 0.84768822739364 0.51484320841980 78.960 66 Se 0.19629873749541 0.89898814832909 0.76795256157942 78.960 67 Ag 0.00000000000000 0.00000000000000 0.50766520363475 107.868 68 Ag 0.00000000000000 0.00000000000000 0.00766520363475 107.868 69 Cs 0.65001943379242 0.02822084888671 0.75034958370460 132.905 70 Cs 0.33333333333333 0.66666666666667 0.45418414393456 132.905 71 Cs 0.66666666666667 0.33333333333333 0.58191326399021 132.905 72 Cs 0.33333333333333 0.66666666666667 0.08191326399021 132.905 73 Cs 0.66666666666667 0.33333333333333 0.95418414393456 132.905 74 Cs 0.97177915111329 0.62179858490571 0.75034958370460 132.905 75 Cs 0.37820141509429 0.34998056620758 0.75034958370460 132.905 76 Cs 0.02822084888671 0.65001943379242 0.25034958370460 132.905 77 Cs 0.62179858490571 0.97177915111329 0.25034958370460 132.905 78 Cs 0.34998056620758 0.37820141509429 0.25034958370460 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.576785760043814 0.000000000000000 0.000000000000000 b -6.788392880021907 11.757841369936759 0.000000000000000 c 0.000000000000000 0.000000000000000 13.763066269999999 Atomic positions (fractional): 1 Ti 0.01965475740207 0.34102280162765 0.39453958718403 47.867 > 1 2 Ti 0.98125775041624 0.30837051296729 0.63367582501179 47.867 > 2 3 Ti 0.69162948703271 0.67288723744895 0.63367582501179 47.867 > 3 4 Ti 0.32711276255105 0.01874224958376 0.63367582501179 47.867 > 4 5 Ti 0.30837051296729 0.98125775041624 0.13367582501179 47.867 > 5 6 Ti 0.67288723744895 0.69162948703271 0.13367582501179 47.867 > 6 7 Ti 0.01874224958376 0.32711276255105 0.13367582501179 47.867 > 7 8 Ti 0.98034524259793 0.32136804422558 0.89453958718403 47.867 > 8 9 Ti 0.67863195577442 0.65897719837235 0.89453958718403 47.867 > 9 10 Ti 0.34102280162765 0.01965475740207 0.89453958718403 47.867 > 10 11 Ti 0.32136804422558 0.98034524259793 0.39453958718403 47.867 > 11 12 Ti 0.65897719837235 0.67863195577442 0.39453958718403 47.867 > 12 13 Se 0.16117733954751 0.35142994073845 0.00606820063339 78.960 > 13 14 Se 0.47625330070303 0.18073087598578 0.17632058202920 78.960 > 14 15 Se 0.81926912401422 0.29552242471725 0.17632058202920 78.960 > 15 16 Se 0.70447757528275 0.52374669929697 0.17632058202920 78.960 > 16 17 Se 0.18073087598578 0.47625330070303 0.67632058202920 78.960 > 17 18 Se 0.29552242471725 0.81926912401422 0.67632058202920 78.960 > 18 19 Se 0.52374669929697 0.70447757528275 0.67632058202920 78.960 > 19 20 Se 0.52901117092702 0.12937972987644 0.39191231178546 78.960 > 20 21 Se 0.87062027012356 0.39963144105058 0.39191231178546 78.960 > 21 22 Se 0.60036855894942 0.47098882907298 0.39191231178546 78.960 > 22 23 Se 0.12937972987644 0.52901117092702 0.89191231178546 78.960 > 23 24 Se 0.39963144105058 0.87062027012356 0.89191231178546 78.960 > 24 25 Se 0.99139406545559 0.46849055409562 0.02100326269847 78.960 > 25 26 Se 0.53150944590438 0.52290351135997 0.02100326269847 78.960 > 26 27 Se 0.47709648864004 0.00860593454441 0.02100326269847 78.960 > 27 28 Se 0.46849055409562 0.99139406545559 0.52100326269847 78.960 > 28 29 Se 0.52290351135997 0.53150944590438 0.52100326269847 78.960 > 29 30 Se 0.00860593454441 0.47709648864004 0.52100326269847 78.960 > 30 31 Se 0.09995241132202 0.19863909035562 0.11785934058078 78.960 > 31 32 Se 0.80136090964438 0.90131332096640 0.11785934058078 78.960 > 32 33 Se 0.09868667903360 0.90004758867798 0.11785934058078 78.960 > 33 34 Se 0.19863909035562 0.09995241132202 0.61785934058078 78.960 > 34 35 Se 0.90131332096640 0.80136090964438 0.61785934058078 78.960 > 35 36 Se 0.90004758867798 0.09868667903360 0.61785934058078 78.960 > 36 37 Se 0.07646596548665 0.18790191621440 0.38569253038865 78.960 > 37 38 Se 0.81209808378560 0.88856404927225 0.38569253038865 78.960 > 38 39 Se 0.11143595072775 0.92353403451335 0.38569253038865 78.960 > 39 40 Se 0.18790191621440 0.07646596548665 0.88569253038866 78.960 > 40 41 Se 0.88856404927225 0.81209808378560 0.88569253038866 78.960 > 41 42 Se 0.92353403451335 0.11143595072775 0.88569253038866 78.960 > 42 43 Se 0.14254891431816 0.46729256545663 0.26148546546458 78.960 > 43 44 Se 0.53270743454337 0.67525634886153 0.26148546546458 78.960 > 44 45 Se 0.32474365113847 0.85745108568184 0.26148546546458 78.960 > 45 46 Se 0.46729256545663 0.14254891431816 0.76148546546458 78.960 > 46 47 Se 0.67525634886153 0.53270743454337 0.76148546546458 78.960 > 47 48 Se 0.85745108568184 0.32474365113847 0.76148546546458 78.960 > 48 49 Se 0.47098882907298 0.60036855894942 0.89191231178546 78.960 > 49 50 Se 0.64857005926155 0.80974739880906 0.00606820063339 78.960 > 50 51 Se 0.19025260119094 0.83882266045249 0.00606820063339 78.960 > 51 52 Se 0.35142994073845 0.16117733954751 0.50606820063339 78.960 > 52 53 Se 0.80974739880906 0.64857005926155 0.50606820063339 78.960 > 53 54 Se 0.83882266045249 0.19025260119094 0.50606820063339 78.960 > 54 55 Se 0.29731058916633 0.10101185167091 0.26795256157942 78.960 > 55 56 Se 0.89898814832909 0.19629873749541 0.26795256157942 78.960 > 56 57 Se 0.80370126250458 0.70268941083367 0.26795256157942 78.960 > 57 58 Se 0.10101185167091 0.29731058916633 0.76795256157942 78.960 > 58 59 Se 0.66883429974791 0.82114607235427 0.51484320841980 78.960 > 59 60 Se 0.70268941083367 0.80370126250458 0.76795256157942 78.960 > 60 61 Se 0.33116570025209 0.15231177260636 0.01484320841980 78.960 > 61 62 Se 0.84768822739364 0.17885392764572 0.01484320841980 78.960 > 62 63 Se 0.82114607235427 0.66883429974791 0.01484320841980 78.960 > 63 64 Se 0.15231177260636 0.33116570025209 0.51484320841980 78.960 > 64 65 Se 0.17885392764572 0.84768822739364 0.51484320841980 78.960 > 65 66 Se 0.19629873749541 0.89898814832909 0.76795256157942 78.960 > 66 67 Ag 0.00000000000000 0.00000000000000 0.50766520363475 107.868 > 67 68 Ag 0.00000000000000 0.00000000000000 0.00766520363475 107.868 > 68 69 Cs 0.65001943379242 0.02822084888671 0.75034958370460 132.905 > 69 70 Cs 0.33333333333333 0.66666666666667 0.45418414393456 132.905 > 70 71 Cs 0.66666666666667 0.33333333333333 0.58191326399021 132.905 > 71 72 Cs 0.33333333333333 0.66666666666667 0.08191326399021 132.905 > 72 73 Cs 0.66666666666667 0.33333333333333 0.95418414393456 132.905 > 73 74 Cs 0.97177915111329 0.62179858490571 0.75034958370460 132.905 > 74 75 Cs 0.37820141509429 0.34998056620758 0.75034958370460 132.905 > 75 76 Cs 0.02822084888671 0.65001943379242 0.25034958370460 132.905 > 76 77 Cs 0.62179858490571 0.97177915111329 0.25034958370460 132.905 > 77 78 Cs 0.34998056620758 0.37820141509429 0.25034958370460 132.905 > 78 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3108818 0.0000000 0.0000000 0.0000000 6.3108818 0.0000000 0.0000000 0.0000000 22.0752086 -------------------------- Born effective charges -------------------------- 1 Ti 1.4060923 -0.2645750 -0.4721884 -0.5186326 1.3691458 -0.3425451 -0.6071914 -2.6953449 8.4611687 2 Ti 1.1711474 -0.0325252 -0.3564802 -0.2383423 1.3148912 0.5878645 -2.2106237 1.0371340 9.5884804 3 Ti 1.1616662 0.2328683 -0.3308655 0.0270512 1.3243724 -0.6026532 0.2071275 -2.4330232 9.5884804 4 Ti 1.3962443 0.1083826 0.6873457 -0.0974346 1.0897943 0.0147887 2.0034962 1.3958893 9.5884804 5 Ti 1.3962443 -0.1083826 0.6873457 0.0974346 1.0897943 -0.0147887 2.0034962 -1.3958893 9.5884804 6 Ti 1.1711474 0.0325252 -0.3564802 0.2383423 1.3148912 -0.5878645 -2.2106237 -1.0371340 9.5884804 7 Ti 1.1616662 -0.2328683 -0.3308655 -0.0270512 1.3243724 0.6026532 0.2071275 2.4330232 9.5884804 8 Ti 1.0392436 -0.3068323 0.5327470 -0.0527748 1.7359945 0.2376546 2.6378329 -0.8218293 8.4611687 9 Ti 1.4060923 0.2645750 -0.4721884 0.5186326 1.3691458 0.3425451 -0.6071914 2.6953449 8.4611687 10 Ti 1.7175212 -0.3388290 -0.0605586 -0.0847714 1.0577169 -0.5801997 -2.0306415 -1.8735156 8.4611687 11 Ti 1.7175212 0.3388290 -0.0605586 0.0847714 1.0577169 0.5801997 -2.0306415 1.8735156 8.4611687 12 Ti 1.0392436 0.3068323 0.5327470 0.0527748 1.7359945 -0.2376546 2.6378329 0.8218293 8.4611687 13 Se -0.4390992 -0.6299045 0.6995472 -0.5371992 0.1359332 -0.6569634 0.5651410 -1.8749543 -2.6645928 14 Se -0.9032946 -0.6117252 0.0092180 -0.7669270 -1.0459344 0.1203772 0.3967014 0.1135764 -2.4527867 15 Se -1.6072484 0.3604991 -0.1088587 0.2052973 -0.3419806 -0.0522056 -0.2967107 0.2867653 -2.4527867 16 Se -0.4133005 0.4840288 0.0996407 0.3288270 -1.5359285 -0.0681717 -0.0999907 -0.4003417 -2.4527867 17 Se -0.4133005 -0.4840288 0.0996407 -0.3288270 -1.5359285 0.0681717 -0.0999907 0.4003417 -2.4527867 18 Se -0.9032946 0.6117252 0.0092180 0.7669270 -1.0459344 -0.1203772 0.3967014 -0.1135764 -2.4527867 19 Se -1.6072484 -0.3604991 -0.1088587 -0.2052973 -0.3419806 0.0522056 -0.2967107 -0.2867653 -2.4527867 20 Se -1.4896305 -0.7092113 1.0459644 -0.3763057 -0.7277489 -0.0403035 0.8887796 -0.6411892 0.6629997 21 Se -1.3882619 0.4348309 -0.4880783 0.7677365 -0.8291175 0.9259835 0.1108964 1.0903003 0.6629997 22 Se -0.4481767 -0.2249780 -0.5578861 0.1079276 -1.7692027 -0.8856800 -0.9996759 -0.4491111 0.6629997 23 Se -0.4481767 0.2249780 -0.5578861 -0.1079276 -1.7692027 0.8856800 -0.9996759 0.4491111 0.6629997 24 Se -1.4896305 0.7092113 1.0459644 0.3763057 -0.7277489 0.0403035 0.8887796 0.6411892 0.6629997 25 Se -0.3995941 0.3124957 -0.0854352 0.5423788 -0.4295170 -0.8879184 -1.9038765 -1.6838427 -1.7975531 26 Se -0.0518648 -0.3416172 0.8116775 -0.1117340 -0.7772464 0.3699701 2.4101888 -0.8068841 -1.7975531 27 Se -0.7922078 -0.3157032 -0.7262423 -0.0858201 -0.0369033 0.5179482 -0.5063123 2.4907268 -1.7975531 28 Se -0.7922078 0.3157032 -0.7262423 0.0858201 -0.0369033 -0.5179482 -0.5063123 -2.4907268 -1.7975531 29 Se -0.3995941 -0.3124957 -0.0854352 -0.5423788 -0.4295170 0.8879184 -1.9038765 1.6838427 -1.7975531 30 Se -0.0518648 0.3416172 0.8116775 0.1117340 -0.7772464 -0.3699701 2.4101888 0.8068841 -1.7975531 31 Se -0.9148228 0.6501894 -0.4289078 0.5924733 -0.8281157 0.2724666 0.3741413 0.2984474 -0.7316913 32 Se -0.3117038 -0.2442623 -0.0215091 -0.3019784 -1.4312348 -0.5076783 -0.4455337 0.1747922 -0.7316913 33 Se -1.3878812 -0.3193529 0.4504169 -0.3770690 -0.3550574 0.2352118 0.0713924 -0.4732396 -0.7316913 34 Se -1.3878812 0.3193529 0.4504169 0.3770690 -0.3550574 -0.2352118 0.0713924 0.4732396 -0.7316913 35 Se -0.9148228 -0.6501894 -0.4289078 -0.5924733 -0.8281157 -0.2724666 0.3741413 -0.2984474 -0.7316913 36 Se -0.3117038 0.2442623 -0.0215091 0.3019784 -1.4312348 0.5076783 -0.4455337 -0.1747922 -0.7316913 37 Se -0.9694535 0.4056544 0.0405602 0.5032962 -1.1086074 -0.3251291 -1.4618859 -0.6184252 -2.0105568 38 Se -0.6802318 -0.3363140 0.2612899 -0.2386721 -1.3978292 0.1976907 1.2665149 -0.9568177 -2.0105568 39 Se -1.4674061 -0.2158032 -0.3018501 -0.1181613 -0.6106548 0.1274383 0.1953710 1.5752429 -2.0105568 40 Se -1.4674061 0.2158032 -0.3018501 0.1181613 -0.6106548 -0.1274383 0.1953710 -1.5752429 -2.0105568 41 Se -0.9694535 -0.4056544 0.0405602 -0.5032962 -1.1086074 0.3251291 -1.4618859 0.6184252 -2.0105568 42 Se -0.6802318 0.3363140 0.2612899 0.2386721 -1.3978292 -0.1976907 1.2665149 0.9568177 -2.0105568 43 Se -0.8824791 -0.1904026 0.2319018 -0.6184214 -2.0965701 -0.1271605 0.1322478 -0.0146541 -7.1962428 44 Se -2.1432784 -0.1095014 -0.0058266 -0.5375202 -0.8357708 0.2644131 -0.0534331 0.1218570 -7.1962428 45 Se -1.4428163 0.9419322 -0.2260752 0.5139134 -1.5362329 -0.1372526 -0.0788147 -0.1072029 -7.1962428 46 Se -1.4428163 -0.9419322 -0.2260752 -0.5139134 -1.5362329 0.1372526 -0.0788147 0.1072029 -7.1962428 47 Se -0.8824791 0.1904026 0.2319018 0.6184214 -2.0965701 0.1271605 0.1322478 0.0146541 -7.1962428 48 Se -2.1432784 0.1095014 -0.0058266 0.5375202 -0.8357708 -0.2644131 -0.0534331 -0.1218570 -7.1962428 49 Se -1.3882619 -0.4348309 -0.4880783 -0.7677365 -0.8291175 -0.9259835 0.1108964 -1.0903003 0.6629997 50 Se -0.5131956 0.4944196 0.2191734 0.5871249 0.2100297 0.9343073 1.3411876 1.4269037 -2.6645928 51 Se 0.4975459 -0.0035731 -0.9187206 0.0891322 -0.8007118 -0.2773439 -1.9063286 0.4480507 -2.6645928 52 Se 0.4975459 0.0035731 -0.9187206 -0.0891322 -0.8007118 0.2773439 -1.9063286 -0.4480507 -2.6645928 53 Se -0.4390992 0.6299045 0.6995472 0.5371992 0.1359332 0.6569634 0.5651410 1.8749543 -2.6645928 54 Se -0.5131956 -0.4944196 0.2191734 -0.5871249 0.2100297 -0.9343073 1.3411876 -1.4269037 -2.6645928 55 Se 0.4406122 0.8804057 -0.6591602 0.8235292 0.2467039 -0.6831794 -2.1772116 -1.5750311 -2.9224020 56 Se 1.0330065 -0.4815102 0.9212308 -0.5383867 -0.3456903 -0.2292598 2.4526228 -1.0980050 -2.9224020 57 Se -0.4426445 -0.3135807 -0.2620706 -0.3704572 1.1299606 0.9124392 -0.2754111 2.6730361 -2.9224020 58 Se -0.4426445 0.3135807 -0.2620706 0.3704572 1.1299606 -0.9124392 -0.2754111 -2.6730361 -2.9224020 59 Se -0.1470133 0.5888291 -0.6407716 0.7768393 -0.2975036 -0.6669307 -2.8978136 -2.3956620 -1.1739569 60 Se 1.0330065 0.4815102 0.9212308 0.5383867 -0.3456903 0.2292598 2.4526228 1.0980050 -2.9224020 61 Se 0.3314707 0.5005864 0.8979647 0.3125762 -0.7759877 0.2214591 3.5236110 1.3117492 -1.1739569 62 Se -0.1470133 -0.5888291 -0.6407716 -0.7768393 -0.2975036 0.6669307 -2.8978136 2.3956620 -1.1739569 63 Se -0.8512328 0.3702580 -0.2571931 0.1822478 0.4067158 -0.8883898 -0.6257974 -3.7074112 -1.1739569 64 Se -0.8512328 -0.3702580 -0.2571931 -0.1822478 0.4067158 0.8883898 -0.6257974 3.7074112 -1.1739569 65 Se 0.3314707 -0.5005864 0.8979647 -0.3125762 -0.7759877 -0.2214591 3.5236110 -1.3117492 -1.1739569 66 Se 0.4406122 -0.8804057 -0.6591602 -0.8235292 0.2467039 0.6831794 -2.1772116 1.5750311 -2.9224020 67 Ag 1.3940490 0.0921014 0.0000000 -0.0921014 1.3940490 -0.0000000 -0.0000000 0.0000000 0.6924709 68 Ag 1.3940490 -0.0921014 0.0000000 0.0921014 1.3940490 -0.0000000 -0.0000000 0.0000000 0.6924709 69 Cs 2.2487368 0.2341278 -0.1154303 0.1941501 1.0726817 -0.0115461 -0.0058210 0.0490512 1.1790220 70 Cs 1.8087447 -0.2563810 0.0000000 0.2563810 1.8087447 -0.0000000 -0.0000000 0.0000000 1.3576603 71 Cs 1.7073658 0.3275295 0.0000000 -0.3275295 1.7073658 -0.0000000 -0.0000000 0.0000000 1.1242034 72 Cs 1.7073658 -0.3275295 0.0000000 0.3275295 1.7073658 -0.0000000 -0.0000000 0.0000000 1.1242034 73 Cs 1.8087447 0.2563810 0.0000000 -0.2563810 1.8087447 -0.0000000 -0.0000000 0.0000000 1.3576603 74 Cs 1.5521452 -0.5963274 0.0677144 -0.6363051 1.7692732 -0.0941925 -0.0395691 -0.0295668 1.1790220 75 Cs 1.1812457 0.4221662 0.0477159 0.3821885 2.1401728 0.1057387 0.0453901 -0.0194844 1.1790220 76 Cs 1.1812457 -0.4221662 0.0477159 -0.3821885 2.1401728 -0.1057387 0.0453901 0.0194844 1.1790220 77 Cs 2.2487368 -0.2341278 -0.1154303 -0.1941501 1.0726817 0.0115461 -0.0058210 -0.0490512 1.1790220 78 Cs 1.5521452 0.5963274 0.0677144 0.6363051 1.7692732 0.0941925 -0.0395691 0.0295668 1.1790220 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 2, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 14, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 20, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 31, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 59, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 70, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 71, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) 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 01:48:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:48:46]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P31c (159) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.576785760043814 0.000000000000000 0.000000000000000 b -6.788392880021907 11.757841369936759 0.000000000000000 c 0.000000000000000 0.000000000000000 13.763066269999999 Atomic positions (fractional): 1 Ti 0.01965475740207 0.34102280162765 0.39453958718403 47.867 2 Ti 0.98125775041624 0.30837051296729 0.63367582501179 47.867 3 Ti 0.69162948703271 0.67288723744895 0.63367582501179 47.867 4 Ti 0.32711276255105 0.01874224958376 0.63367582501179 47.867 5 Ti 0.30837051296729 0.98125775041624 0.13367582501179 47.867 6 Ti 0.67288723744895 0.69162948703271 0.13367582501179 47.867 7 Ti 0.01874224958376 0.32711276255105 0.13367582501179 47.867 8 Ti 0.98034524259793 0.32136804422558 0.89453958718403 47.867 9 Ti 0.67863195577442 0.65897719837235 0.89453958718403 47.867 10 Ti 0.34102280162765 0.01965475740207 0.89453958718403 47.867 11 Ti 0.32136804422558 0.98034524259793 0.39453958718403 47.867 12 Ti 0.65897719837235 0.67863195577442 0.39453958718403 47.867 13 Se 0.16117733954751 0.35142994073845 0.00606820063339 78.960 14 Se 0.47625330070303 0.18073087598578 0.17632058202920 78.960 15 Se 0.81926912401422 0.29552242471725 0.17632058202920 78.960 16 Se 0.70447757528275 0.52374669929697 0.17632058202920 78.960 17 Se 0.18073087598578 0.47625330070303 0.67632058202920 78.960 18 Se 0.29552242471725 0.81926912401422 0.67632058202920 78.960 19 Se 0.52374669929697 0.70447757528275 0.67632058202920 78.960 20 Se 0.52901117092702 0.12937972987644 0.39191231178546 78.960 21 Se 0.87062027012356 0.39963144105058 0.39191231178546 78.960 22 Se 0.60036855894942 0.47098882907298 0.39191231178546 78.960 23 Se 0.12937972987644 0.52901117092702 0.89191231178546 78.960 24 Se 0.39963144105058 0.87062027012356 0.89191231178546 78.960 25 Se 0.99139406545559 0.46849055409562 0.02100326269847 78.960 26 Se 0.53150944590438 0.52290351135997 0.02100326269847 78.960 27 Se 0.47709648864004 0.00860593454441 0.02100326269847 78.960 28 Se 0.46849055409562 0.99139406545559 0.52100326269847 78.960 29 Se 0.52290351135997 0.53150944590438 0.52100326269847 78.960 30 Se 0.00860593454441 0.47709648864004 0.52100326269847 78.960 31 Se 0.09995241132202 0.19863909035562 0.11785934058078 78.960 32 Se 0.80136090964438 0.90131332096640 0.11785934058078 78.960 33 Se 0.09868667903360 0.90004758867798 0.11785934058078 78.960 34 Se 0.19863909035562 0.09995241132202 0.61785934058078 78.960 35 Se 0.90131332096640 0.80136090964438 0.61785934058078 78.960 36 Se 0.90004758867798 0.09868667903360 0.61785934058078 78.960 37 Se 0.07646596548665 0.18790191621440 0.38569253038865 78.960 38 Se 0.81209808378560 0.88856404927225 0.38569253038865 78.960 39 Se 0.11143595072775 0.92353403451335 0.38569253038865 78.960 40 Se 0.18790191621440 0.07646596548665 0.88569253038866 78.960 41 Se 0.88856404927225 0.81209808378560 0.88569253038866 78.960 42 Se 0.92353403451335 0.11143595072775 0.88569253038866 78.960 43 Se 0.14254891431816 0.46729256545663 0.26148546546458 78.960 44 Se 0.53270743454337 0.67525634886153 0.26148546546458 78.960 45 Se 0.32474365113847 0.85745108568184 0.26148546546458 78.960 46 Se 0.46729256545663 0.14254891431816 0.76148546546458 78.960 47 Se 0.67525634886153 0.53270743454337 0.76148546546458 78.960 48 Se 0.85745108568184 0.32474365113847 0.76148546546458 78.960 49 Se 0.47098882907298 0.60036855894942 0.89191231178546 78.960 50 Se 0.64857005926155 0.80974739880906 0.00606820063339 78.960 51 Se 0.19025260119094 0.83882266045249 0.00606820063339 78.960 52 Se 0.35142994073845 0.16117733954751 0.50606820063339 78.960 53 Se 0.80974739880906 0.64857005926155 0.50606820063339 78.960 54 Se 0.83882266045249 0.19025260119094 0.50606820063339 78.960 55 Se 0.29731058916633 0.10101185167091 0.26795256157942 78.960 56 Se 0.89898814832909 0.19629873749541 0.26795256157942 78.960 57 Se 0.80370126250458 0.70268941083367 0.26795256157942 78.960 58 Se 0.10101185167091 0.29731058916633 0.76795256157942 78.960 59 Se 0.66883429974791 0.82114607235427 0.51484320841980 78.960 60 Se 0.70268941083367 0.80370126250458 0.76795256157942 78.960 61 Se 0.33116570025209 0.15231177260636 0.01484320841980 78.960 62 Se 0.84768822739364 0.17885392764572 0.01484320841980 78.960 63 Se 0.82114607235427 0.66883429974791 0.01484320841980 78.960 64 Se 0.15231177260636 0.33116570025209 0.51484320841980 78.960 65 Se 0.17885392764572 0.84768822739364 0.51484320841980 78.960 66 Se 0.19629873749541 0.89898814832909 0.76795256157942 78.960 67 Ag 0.00000000000000 0.00000000000000 0.50766520363475 107.868 68 Ag 0.00000000000000 0.00000000000000 0.00766520363475 107.868 69 Cs 0.65001943379242 0.02822084888671 0.75034958370460 132.905 70 Cs 0.33333333333333 0.66666666666667 0.45418414393456 132.905 71 Cs 0.66666666666667 0.33333333333333 0.58191326399021 132.905 72 Cs 0.33333333333333 0.66666666666667 0.08191326399021 132.905 73 Cs 0.66666666666667 0.33333333333333 0.95418414393456 132.905 74 Cs 0.97177915111329 0.62179858490571 0.75034958370460 132.905 75 Cs 0.37820141509429 0.34998056620758 0.75034958370460 132.905 76 Cs 0.02822084888671 0.65001943379242 0.25034958370460 132.905 77 Cs 0.62179858490571 0.97177915111329 0.25034958370460 132.905 78 Cs 0.34998056620758 0.37820141509429 0.25034958370460 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.576785760043814 0.000000000000000 0.000000000000000 b -6.788392880021907 11.757841369936759 0.000000000000000 c 0.000000000000000 0.000000000000000 13.763066269999999 Atomic positions (fractional): 1 Ti 0.01965475740207 0.34102280162765 0.39453958718403 47.867 > 1 2 Ti 0.98125775041624 0.30837051296729 0.63367582501179 47.867 > 2 3 Ti 0.69162948703271 0.67288723744895 0.63367582501179 47.867 > 3 4 Ti 0.32711276255105 0.01874224958376 0.63367582501179 47.867 > 4 5 Ti 0.30837051296729 0.98125775041624 0.13367582501179 47.867 > 5 6 Ti 0.67288723744895 0.69162948703271 0.13367582501179 47.867 > 6 7 Ti 0.01874224958376 0.32711276255105 0.13367582501179 47.867 > 7 8 Ti 0.98034524259793 0.32136804422558 0.89453958718403 47.867 > 8 9 Ti 0.67863195577442 0.65897719837235 0.89453958718403 47.867 > 9 10 Ti 0.34102280162765 0.01965475740207 0.89453958718403 47.867 > 10 11 Ti 0.32136804422558 0.98034524259793 0.39453958718403 47.867 > 11 12 Ti 0.65897719837235 0.67863195577442 0.39453958718403 47.867 > 12 13 Se 0.16117733954751 0.35142994073845 0.00606820063339 78.960 > 13 14 Se 0.47625330070303 0.18073087598578 0.17632058202920 78.960 > 14 15 Se 0.81926912401422 0.29552242471725 0.17632058202920 78.960 > 15 16 Se 0.70447757528275 0.52374669929697 0.17632058202920 78.960 > 16 17 Se 0.18073087598578 0.47625330070303 0.67632058202920 78.960 > 17 18 Se 0.29552242471725 0.81926912401422 0.67632058202920 78.960 > 18 19 Se 0.52374669929697 0.70447757528275 0.67632058202920 78.960 > 19 20 Se 0.52901117092702 0.12937972987644 0.39191231178546 78.960 > 20 21 Se 0.87062027012356 0.39963144105058 0.39191231178546 78.960 > 21 22 Se 0.60036855894942 0.47098882907298 0.39191231178546 78.960 > 22 23 Se 0.12937972987644 0.52901117092702 0.89191231178546 78.960 > 23 24 Se 0.39963144105058 0.87062027012356 0.89191231178546 78.960 > 24 25 Se 0.99139406545559 0.46849055409562 0.02100326269847 78.960 > 25 26 Se 0.53150944590438 0.52290351135997 0.02100326269847 78.960 > 26 27 Se 0.47709648864004 0.00860593454441 0.02100326269847 78.960 > 27 28 Se 0.46849055409562 0.99139406545559 0.52100326269847 78.960 > 28 29 Se 0.52290351135997 0.53150944590438 0.52100326269847 78.960 > 29 30 Se 0.00860593454441 0.47709648864004 0.52100326269847 78.960 > 30 31 Se 0.09995241132202 0.19863909035562 0.11785934058078 78.960 > 31 32 Se 0.80136090964438 0.90131332096640 0.11785934058078 78.960 > 32 33 Se 0.09868667903360 0.90004758867798 0.11785934058078 78.960 > 33 34 Se 0.19863909035562 0.09995241132202 0.61785934058078 78.960 > 34 35 Se 0.90131332096640 0.80136090964438 0.61785934058078 78.960 > 35 36 Se 0.90004758867798 0.09868667903360 0.61785934058078 78.960 > 36 37 Se 0.07646596548665 0.18790191621440 0.38569253038865 78.960 > 37 38 Se 0.81209808378560 0.88856404927225 0.38569253038865 78.960 > 38 39 Se 0.11143595072775 0.92353403451335 0.38569253038865 78.960 > 39 40 Se 0.18790191621440 0.07646596548665 0.88569253038866 78.960 > 40 41 Se 0.88856404927225 0.81209808378560 0.88569253038866 78.960 > 41 42 Se 0.92353403451335 0.11143595072775 0.88569253038866 78.960 > 42 43 Se 0.14254891431816 0.46729256545663 0.26148546546458 78.960 > 43 44 Se 0.53270743454337 0.67525634886153 0.26148546546458 78.960 > 44 45 Se 0.32474365113847 0.85745108568184 0.26148546546458 78.960 > 45 46 Se 0.46729256545663 0.14254891431816 0.76148546546458 78.960 > 46 47 Se 0.67525634886153 0.53270743454337 0.76148546546458 78.960 > 47 48 Se 0.85745108568184 0.32474365113847 0.76148546546458 78.960 > 48 49 Se 0.47098882907298 0.60036855894942 0.89191231178546 78.960 > 49 50 Se 0.64857005926155 0.80974739880906 0.00606820063339 78.960 > 50 51 Se 0.19025260119094 0.83882266045249 0.00606820063339 78.960 > 51 52 Se 0.35142994073845 0.16117733954751 0.50606820063339 78.960 > 52 53 Se 0.80974739880906 0.64857005926155 0.50606820063339 78.960 > 53 54 Se 0.83882266045249 0.19025260119094 0.50606820063339 78.960 > 54 55 Se 0.29731058916633 0.10101185167091 0.26795256157942 78.960 > 55 56 Se 0.89898814832909 0.19629873749541 0.26795256157942 78.960 > 56 57 Se 0.80370126250458 0.70268941083367 0.26795256157942 78.960 > 57 58 Se 0.10101185167091 0.29731058916633 0.76795256157942 78.960 > 58 59 Se 0.66883429974791 0.82114607235427 0.51484320841980 78.960 > 59 60 Se 0.70268941083367 0.80370126250458 0.76795256157942 78.960 > 60 61 Se 0.33116570025209 0.15231177260636 0.01484320841980 78.960 > 61 62 Se 0.84768822739364 0.17885392764572 0.01484320841980 78.960 > 62 63 Se 0.82114607235427 0.66883429974791 0.01484320841980 78.960 > 63 64 Se 0.15231177260636 0.33116570025209 0.51484320841980 78.960 > 64 65 Se 0.17885392764572 0.84768822739364 0.51484320841980 78.960 > 65 66 Se 0.19629873749541 0.89898814832909 0.76795256157942 78.960 > 66 67 Ag 0.00000000000000 0.00000000000000 0.50766520363475 107.868 > 67 68 Ag 0.00000000000000 0.00000000000000 0.00766520363475 107.868 > 68 69 Cs 0.65001943379242 0.02822084888671 0.75034958370460 132.905 > 69 70 Cs 0.33333333333333 0.66666666666667 0.45418414393456 132.905 > 70 71 Cs 0.66666666666667 0.33333333333333 0.58191326399021 132.905 > 71 72 Cs 0.33333333333333 0.66666666666667 0.08191326399021 132.905 > 72 73 Cs 0.66666666666667 0.33333333333333 0.95418414393456 132.905 > 73 74 Cs 0.97177915111329 0.62179858490571 0.75034958370460 132.905 > 74 75 Cs 0.37820141509429 0.34998056620758 0.75034958370460 132.905 > 75 76 Cs 0.02822084888671 0.65001943379242 0.25034958370460 132.905 > 76 77 Cs 0.62179858490571 0.97177915111329 0.25034958370460 132.905 > 77 78 Cs 0.34998056620758 0.37820141509429 0.25034958370460 132.905 > 78 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.3108818 0.0000000 0.0000000 0.0000000 6.3108818 0.0000000 0.0000000 0.0000000 22.0752086 -------------------------- Born effective charges -------------------------- 1 Ti 1.4060923 -0.2645750 -0.4721884 -0.5186326 1.3691458 -0.3425451 -0.6071914 -2.6953449 8.4611687 2 Ti 1.1711474 -0.0325252 -0.3564802 -0.2383423 1.3148912 0.5878645 -2.2106237 1.0371340 9.5884804 3 Ti 1.1616662 0.2328683 -0.3308655 0.0270512 1.3243724 -0.6026532 0.2071275 -2.4330232 9.5884804 4 Ti 1.3962443 0.1083826 0.6873457 -0.0974346 1.0897943 0.0147887 2.0034962 1.3958893 9.5884804 5 Ti 1.3962443 -0.1083826 0.6873457 0.0974346 1.0897943 -0.0147887 2.0034962 -1.3958893 9.5884804 6 Ti 1.1711474 0.0325252 -0.3564802 0.2383423 1.3148912 -0.5878645 -2.2106237 -1.0371340 9.5884804 7 Ti 1.1616662 -0.2328683 -0.3308655 -0.0270512 1.3243724 0.6026532 0.2071275 2.4330232 9.5884804 8 Ti 1.0392436 -0.3068323 0.5327470 -0.0527748 1.7359945 0.2376546 2.6378329 -0.8218293 8.4611687 9 Ti 1.4060923 0.2645750 -0.4721884 0.5186326 1.3691458 0.3425451 -0.6071914 2.6953449 8.4611687 10 Ti 1.7175212 -0.3388290 -0.0605586 -0.0847714 1.0577169 -0.5801997 -2.0306415 -1.8735156 8.4611687 11 Ti 1.7175212 0.3388290 -0.0605586 0.0847714 1.0577169 0.5801997 -2.0306415 1.8735156 8.4611687 12 Ti 1.0392436 0.3068323 0.5327470 0.0527748 1.7359945 -0.2376546 2.6378329 0.8218293 8.4611687 13 Se -0.4390992 -0.6299045 0.6995472 -0.5371992 0.1359332 -0.6569634 0.5651410 -1.8749543 -2.6645928 14 Se -0.9032946 -0.6117252 0.0092180 -0.7669270 -1.0459344 0.1203772 0.3967014 0.1135764 -2.4527867 15 Se -1.6072484 0.3604991 -0.1088587 0.2052973 -0.3419806 -0.0522056 -0.2967107 0.2867653 -2.4527867 16 Se -0.4133005 0.4840288 0.0996407 0.3288270 -1.5359285 -0.0681717 -0.0999907 -0.4003417 -2.4527867 17 Se -0.4133005 -0.4840288 0.0996407 -0.3288270 -1.5359285 0.0681717 -0.0999907 0.4003417 -2.4527867 18 Se -0.9032946 0.6117252 0.0092180 0.7669270 -1.0459344 -0.1203772 0.3967014 -0.1135764 -2.4527867 19 Se -1.6072484 -0.3604991 -0.1088587 -0.2052973 -0.3419806 0.0522056 -0.2967107 -0.2867653 -2.4527867 20 Se -1.4896305 -0.7092113 1.0459644 -0.3763057 -0.7277489 -0.0403035 0.8887796 -0.6411892 0.6629997 21 Se -1.3882619 0.4348309 -0.4880783 0.7677365 -0.8291175 0.9259835 0.1108964 1.0903003 0.6629997 22 Se -0.4481767 -0.2249780 -0.5578861 0.1079276 -1.7692027 -0.8856800 -0.9996759 -0.4491111 0.6629997 23 Se -0.4481767 0.2249780 -0.5578861 -0.1079276 -1.7692027 0.8856800 -0.9996759 0.4491111 0.6629997 24 Se -1.4896305 0.7092113 1.0459644 0.3763057 -0.7277489 0.0403035 0.8887796 0.6411892 0.6629997 25 Se -0.3995941 0.3124957 -0.0854352 0.5423788 -0.4295170 -0.8879184 -1.9038765 -1.6838427 -1.7975531 26 Se -0.0518648 -0.3416172 0.8116775 -0.1117340 -0.7772464 0.3699701 2.4101888 -0.8068841 -1.7975531 27 Se -0.7922078 -0.3157032 -0.7262423 -0.0858201 -0.0369033 0.5179482 -0.5063123 2.4907268 -1.7975531 28 Se -0.7922078 0.3157032 -0.7262423 0.0858201 -0.0369033 -0.5179482 -0.5063123 -2.4907268 -1.7975531 29 Se -0.3995941 -0.3124957 -0.0854352 -0.5423788 -0.4295170 0.8879184 -1.9038765 1.6838427 -1.7975531 30 Se -0.0518648 0.3416172 0.8116775 0.1117340 -0.7772464 -0.3699701 2.4101888 0.8068841 -1.7975531 31 Se -0.9148228 0.6501894 -0.4289078 0.5924733 -0.8281157 0.2724666 0.3741413 0.2984474 -0.7316913 32 Se -0.3117038 -0.2442623 -0.0215091 -0.3019784 -1.4312348 -0.5076783 -0.4455337 0.1747922 -0.7316913 33 Se -1.3878812 -0.3193529 0.4504169 -0.3770690 -0.3550574 0.2352118 0.0713924 -0.4732396 -0.7316913 34 Se -1.3878812 0.3193529 0.4504169 0.3770690 -0.3550574 -0.2352118 0.0713924 0.4732396 -0.7316913 35 Se -0.9148228 -0.6501894 -0.4289078 -0.5924733 -0.8281157 -0.2724666 0.3741413 -0.2984474 -0.7316913 36 Se -0.3117038 0.2442623 -0.0215091 0.3019784 -1.4312348 0.5076783 -0.4455337 -0.1747922 -0.7316913 37 Se -0.9694535 0.4056544 0.0405602 0.5032962 -1.1086074 -0.3251291 -1.4618859 -0.6184252 -2.0105568 38 Se -0.6802318 -0.3363140 0.2612899 -0.2386721 -1.3978292 0.1976907 1.2665149 -0.9568177 -2.0105568 39 Se -1.4674061 -0.2158032 -0.3018501 -0.1181613 -0.6106548 0.1274383 0.1953710 1.5752429 -2.0105568 40 Se -1.4674061 0.2158032 -0.3018501 0.1181613 -0.6106548 -0.1274383 0.1953710 -1.5752429 -2.0105568 41 Se -0.9694535 -0.4056544 0.0405602 -0.5032962 -1.1086074 0.3251291 -1.4618859 0.6184252 -2.0105568 42 Se -0.6802318 0.3363140 0.2612899 0.2386721 -1.3978292 -0.1976907 1.2665149 0.9568177 -2.0105568 43 Se -0.8824791 -0.1904026 0.2319018 -0.6184214 -2.0965701 -0.1271605 0.1322478 -0.0146541 -7.1962428 44 Se -2.1432784 -0.1095014 -0.0058266 -0.5375202 -0.8357708 0.2644131 -0.0534331 0.1218570 -7.1962428 45 Se -1.4428163 0.9419322 -0.2260752 0.5139134 -1.5362329 -0.1372526 -0.0788147 -0.1072029 -7.1962428 46 Se -1.4428163 -0.9419322 -0.2260752 -0.5139134 -1.5362329 0.1372526 -0.0788147 0.1072029 -7.1962428 47 Se -0.8824791 0.1904026 0.2319018 0.6184214 -2.0965701 0.1271605 0.1322478 0.0146541 -7.1962428 48 Se -2.1432784 0.1095014 -0.0058266 0.5375202 -0.8357708 -0.2644131 -0.0534331 -0.1218570 -7.1962428 49 Se -1.3882619 -0.4348309 -0.4880783 -0.7677365 -0.8291175 -0.9259835 0.1108964 -1.0903003 0.6629997 50 Se -0.5131956 0.4944196 0.2191734 0.5871249 0.2100297 0.9343073 1.3411876 1.4269037 -2.6645928 51 Se 0.4975459 -0.0035731 -0.9187206 0.0891322 -0.8007118 -0.2773439 -1.9063286 0.4480507 -2.6645928 52 Se 0.4975459 0.0035731 -0.9187206 -0.0891322 -0.8007118 0.2773439 -1.9063286 -0.4480507 -2.6645928 53 Se -0.4390992 0.6299045 0.6995472 0.5371992 0.1359332 0.6569634 0.5651410 1.8749543 -2.6645928 54 Se -0.5131956 -0.4944196 0.2191734 -0.5871249 0.2100297 -0.9343073 1.3411876 -1.4269037 -2.6645928 55 Se 0.4406122 0.8804057 -0.6591602 0.8235292 0.2467039 -0.6831794 -2.1772116 -1.5750311 -2.9224020 56 Se 1.0330065 -0.4815102 0.9212308 -0.5383867 -0.3456903 -0.2292598 2.4526228 -1.0980050 -2.9224020 57 Se -0.4426445 -0.3135807 -0.2620706 -0.3704572 1.1299606 0.9124392 -0.2754111 2.6730361 -2.9224020 58 Se -0.4426445 0.3135807 -0.2620706 0.3704572 1.1299606 -0.9124392 -0.2754111 -2.6730361 -2.9224020 59 Se -0.1470133 0.5888291 -0.6407716 0.7768393 -0.2975036 -0.6669307 -2.8978136 -2.3956620 -1.1739569 60 Se 1.0330065 0.4815102 0.9212308 0.5383867 -0.3456903 0.2292598 2.4526228 1.0980050 -2.9224020 61 Se 0.3314707 0.5005864 0.8979647 0.3125762 -0.7759877 0.2214591 3.5236110 1.3117492 -1.1739569 62 Se -0.1470133 -0.5888291 -0.6407716 -0.7768393 -0.2975036 0.6669307 -2.8978136 2.3956620 -1.1739569 63 Se -0.8512328 0.3702580 -0.2571931 0.1822478 0.4067158 -0.8883898 -0.6257974 -3.7074112 -1.1739569 64 Se -0.8512328 -0.3702580 -0.2571931 -0.1822478 0.4067158 0.8883898 -0.6257974 3.7074112 -1.1739569 65 Se 0.3314707 -0.5005864 0.8979647 -0.3125762 -0.7759877 -0.2214591 3.5236110 -1.3117492 -1.1739569 66 Se 0.4406122 -0.8804057 -0.6591602 -0.8235292 0.2467039 0.6831794 -2.1772116 1.5750311 -2.9224020 67 Ag 1.3940490 0.0921014 0.0000000 -0.0921014 1.3940490 -0.0000000 -0.0000000 0.0000000 0.6924709 68 Ag 1.3940490 -0.0921014 0.0000000 0.0921014 1.3940490 -0.0000000 -0.0000000 0.0000000 0.6924709 69 Cs 2.2487368 0.2341278 -0.1154303 0.1941501 1.0726817 -0.0115461 -0.0058210 0.0490512 1.1790220 70 Cs 1.8087447 -0.2563810 0.0000000 0.2563810 1.8087447 -0.0000000 -0.0000000 0.0000000 1.3576603 71 Cs 1.7073658 0.3275295 0.0000000 -0.3275295 1.7073658 -0.0000000 -0.0000000 0.0000000 1.1242034 72 Cs 1.7073658 -0.3275295 0.0000000 0.3275295 1.7073658 -0.0000000 -0.0000000 0.0000000 1.1242034 73 Cs 1.8087447 0.2563810 0.0000000 -0.2563810 1.8087447 -0.0000000 -0.0000000 0.0000000 1.3576603 74 Cs 1.5521452 -0.5963274 0.0677144 -0.6363051 1.7692732 -0.0941925 -0.0395691 -0.0295668 1.1790220 75 Cs 1.1812457 0.4221662 0.0477159 0.3821885 2.1401728 0.1057387 0.0453901 -0.0194844 1.1790220 76 Cs 1.1812457 -0.4221662 0.0477159 -0.3821885 2.1401728 -0.1057387 0.0453901 0.0194844 1.1790220 77 Cs 2.2487368 -0.2341278 -0.1154303 -0.1941501 1.0726817 0.0115461 -0.0058210 -0.0490512 1.1790220 78 Cs 1.5521452 0.5963274 0.0677144 0.6363051 1.7692732 0.0941925 -0.0395691 0.0295668 1.1790220 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 4 ] 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: 0.32, Number of G-points: 315, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/13) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-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 Number of triplets: 13 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 0.458 ( 0.000 0.000 -0.000) 0.000 0.458 ( 0.000 0.000 0.000) 0.000 0.508 ( 0.000 0.000 0.000) 0.000 0.554 ( 0.000 0.000 0.000) 0.000 0.554 ( 0.000 0.000 0.000) 0.000 0.558 ( 0.000 0.000 0.000) 0.000 0.655 ( 0.000 0.000 -0.000) 0.000 0.655 ( 0.000 0.000 -0.000) 0.000 0.762 ( 0.000 0.000 -0.000) 0.000 0.767 ( 0.000 -0.000 0.000) 0.000 0.767 ( 0.000 0.000 -0.000) 0.000 0.902 ( 0.000 0.000 0.000) 0.000 0.932 ( 0.000 0.000 -0.000) 0.000 0.933 ( 0.000 0.000 0.000) 0.000 0.933 ( 0.000 0.000 -0.000) 0.000 0.973 ( 0.000 0.000 0.000) 0.000 0.973 ( 0.000 0.000 -0.000) 0.000 1.140 ( 0.000 0.000 0.000) 0.000 1.144 ( 0.000 0.000 -0.000) 0.000 1.144 ( 0.000 0.000 0.000) 0.000 1.176 ( 0.000 0.000 0.000) 0.000 1.176 ( 0.000 0.000 -0.000) 0.000 1.176 ( 0.000 0.000 0.000) 0.000 1.197 ( 0.000 0.000 0.000) 0.000 1.230 ( 0.000 0.000 0.000) 0.000 1.230 ( 0.000 -0.000 0.000) 0.000 1.295 ( 0.000 0.000 -0.000) 0.000 1.325 ( 0.000 0.000 0.000) 0.000 1.325 ( 0.000 0.000 0.000) 0.000 1.364 ( 0.000 0.000 -0.000) 0.000 1.364 ( 0.000 -0.000 -0.000) 0.000 1.393 ( 0.000 0.000 0.000) 0.000 1.422 ( 0.000 0.000 0.000) 0.000 1.435 ( 0.000 0.000 0.000) 0.000 1.435 ( 0.000 0.000 0.000) 0.000 1.471 ( 0.000 0.000 0.000) 0.000 1.471 ( 0.000 0.000 0.000) 0.000 1.497 ( 0.000 0.000 0.000) 0.000 1.591 ( 0.000 -0.000 -0.000) 0.000 1.591 ( 0.000 -0.000 -0.000) 0.000 1.596 ( 0.000 0.000 0.000) 0.000 1.667 ( 0.000 -0.000 0.000) 0.000 1.667 ( 0.000 0.000 0.000) 0.000 1.673 ( 0.000 0.000 0.000) 0.000 1.779 ( 0.000 -0.000 0.000) 0.000 1.779 ( 0.000 -0.000 0.000) 0.000 1.800 ( 0.000 0.000 -0.000) 0.000 1.805 ( 0.000 0.000 0.000) 0.000 1.896 ( 0.000 -0.000 0.000) 0.000 1.896 ( 0.000 0.000 0.000) 0.000 1.905 ( 0.000 0.000 0.000) 0.000 1.911 ( 0.000 0.000 0.000) 0.000 1.911 ( 0.000 0.000 0.000) 0.000 1.979 ( 0.000 0.000 0.000) 0.000 2.048 ( 0.000 -0.000 0.000) 0.000 2.048 ( 0.000 0.000 0.000) 0.000 2.076 ( 0.000 0.000 0.000) 0.000 2.092 ( 0.000 0.000 0.000) 0.000 2.092 ( 0.000 -0.000 0.000) 0.000 2.102 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 2.310 ( 0.000 0.000 0.000) 0.000 2.310 ( 0.000 0.000 0.000) 0.000 2.342 ( 0.000 0.000 -0.000) 0.000 2.367 ( 0.000 0.000 0.000) 0.000 2.367 ( 0.000 0.000 0.000) 0.000 2.496 ( 0.000 0.000 -0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.513 ( 0.000 0.000 -0.000) 0.000 2.668 ( 0.000 -0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.691 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 -0.000 0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.843 ( 0.000 0.000 -0.000) 0.000 2.864 ( 0.000 -0.000 -0.000) 0.000 2.864 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 -0.000) 0.000 2.916 ( 0.000 -0.000 -0.000) 0.000 2.916 ( 0.000 -0.000 0.000) 0.000 2.918 ( 0.000 0.000 0.000) 0.000 2.999 ( 0.000 0.000 -0.000) 0.000 3.048 ( 0.000 -0.000 0.000) 0.000 3.048 ( 0.000 0.000 -0.000) 0.000 3.119 ( 0.000 0.000 0.000) 0.000 3.119 ( 0.000 0.000 0.000) 0.000 3.139 ( 0.000 0.000 0.000) 0.000 3.237 ( 0.000 -0.000 0.000) 0.000 3.237 ( 0.000 0.000 0.000) 0.000 3.278 ( 0.000 -0.000 0.000) 0.000 3.278 ( 0.000 0.000 0.000) 0.000 3.292 ( 0.000 0.000 -0.000) 0.000 3.292 ( 0.000 -0.000 0.000) 0.000 3.307 ( 0.000 0.000 0.000) 0.000 3.313 ( 0.000 0.000 -0.000) 0.000 3.349 ( 0.000 0.000 -0.000) 0.000 3.349 ( 0.000 0.000 -0.000) 0.000 3.350 ( 0.000 0.000 0.000) 0.000 3.386 ( 0.000 0.000 0.000) 0.000 3.416 ( 0.000 0.000 0.000) 0.000 3.416 ( 0.000 -0.000 0.000) 0.000 3.434 ( 0.000 0.000 -0.000) 0.000 3.567 ( 0.000 0.000 0.000) 0.000 3.567 ( 0.000 -0.000 -0.000) 0.000 3.593 ( 0.000 0.000 0.000) 0.000 3.604 ( 0.000 0.000 0.000) 0.000 3.604 ( 0.000 -0.000 -0.000) 0.000 3.669 ( 0.000 0.000 0.000) 0.000 3.699 ( 0.000 0.000 -0.000) 0.000 3.699 ( 0.000 -0.000 0.000) 0.000 3.723 ( 0.000 -0.000 -0.000) 0.000 3.723 ( 0.000 0.000 0.000) 0.000 3.738 ( 0.000 0.000 0.000) 0.000 3.775 ( 0.000 0.000 -0.000) 0.000 3.775 ( 0.000 -0.000 0.000) 0.000 3.778 ( 0.000 0.000 0.000) 0.000 3.813 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 -0.000 0.000) 0.000 3.879 ( 0.000 -0.000 0.000) 0.000 3.887 ( 0.000 0.000 0.000) 0.000 3.909 ( 0.000 0.000 0.000) 0.000 3.909 ( 0.000 0.000 0.000) 0.000 3.915 ( 0.000 0.000 -0.000) 0.000 3.950 ( 0.000 0.000 -0.000) 0.000 3.989 ( 0.000 -0.000 -0.000) 0.000 3.989 ( 0.000 0.000 -0.000) 0.000 4.016 ( 0.000 0.000 0.000) 0.000 4.211 ( 0.000 -0.000 0.000) 0.000 4.211 ( 0.000 -0.000 0.000) 0.000 4.269 ( 0.000 0.000 0.000) 0.000 4.276 ( 0.000 0.000 -0.000) 0.000 4.276 ( 0.000 0.000 -0.000) 0.000 4.302 ( 0.000 0.000 0.000) 0.000 4.302 ( 0.000 0.000 0.000) 0.000 4.306 ( 0.000 0.000 0.000) 0.000 4.373 ( 0.000 0.000 -0.000) 0.000 4.433 ( 0.000 -0.000 0.000) 0.000 4.433 ( 0.000 -0.000 0.000) 0.000 4.478 ( 0.000 0.000 0.000) 0.000 4.560 ( 0.000 0.000 0.000) 0.000 4.560 ( 0.000 0.000 0.000) 0.000 4.593 ( 0.000 -0.000 0.000) 0.000 4.593 ( 0.000 0.000 0.000) 0.000 4.607 ( 0.000 0.000 0.000) 0.000 4.615 ( 0.000 0.000 0.000) 0.000 4.688 ( 0.000 0.000 0.000) 0.000 4.688 ( 0.000 -0.000 -0.000) 0.000 4.740 ( 0.000 0.000 0.000) 0.000 4.787 ( 0.000 0.000 0.000) 0.000 4.787 ( 0.000 0.000 -0.000) 0.000 4.809 ( 0.000 0.000 0.000) 0.000 4.817 ( 0.000 0.000 0.000) 0.000 4.817 ( 0.000 0.000 -0.000) 0.000 4.876 ( 0.000 0.000 -0.000) 0.000 5.096 ( 0.000 0.000 0.000) 0.000 5.096 ( 0.000 0.000 0.000) 0.000 5.107 ( 0.000 0.000 0.000) 0.000 5.133 ( 0.000 0.000 0.000) 0.000 5.133 ( 0.000 0.000 0.000) 0.000 5.150 ( 0.000 0.000 -0.000) 0.000 5.196 ( 0.000 0.000 0.000) 0.000 5.196 ( 0.000 0.000 0.000) 0.000 5.217 ( 0.000 0.000 0.000) 0.000 5.291 ( 0.000 0.000 0.000) 0.000 5.291 ( 0.000 0.000 0.000) 0.000 5.331 ( 0.000 0.000 0.000) 0.000 5.785 ( 0.000 0.000 0.000) 0.000 5.785 ( 0.000 0.000 0.000) 0.000 5.882 ( 0.000 0.000 0.000) 0.000 5.955 ( 0.000 0.000 0.000) 0.000 5.955 ( 0.000 0.000 -0.000) 0.000 5.998 ( 0.000 0.000 -0.000) 0.000 6.390 ( 0.000 0.000 0.000) 0.000 6.390 ( 0.000 0.000 0.000) 0.000 6.419 ( 0.000 0.000 0.000) 0.000 6.419 ( 0.000 0.000 -0.000) 0.000 6.462 ( 0.000 0.000 -0.000) 0.000 6.469 ( 0.000 0.000 -0.000) 0.000 6.939 ( 0.000 -0.000 -0.000) 0.000 6.939 ( 0.000 0.000 0.000) 0.000 7.043 ( 0.000 0.000 -0.000) 0.000 7.261 ( 0.000 0.000 -0.000) 0.000 7.261 ( 0.000 0.000 0.000) 0.000 7.307 ( 0.000 0.000 0.000) 0.000 7.307 ( 0.000 -0.000 0.000) 0.000 7.333 ( 0.000 0.000 0.000) 0.000 7.381 ( 0.000 0.000 -0.000) 0.000 7.490 ( 0.000 0.000 -0.000) 0.000 7.490 ( 0.000 0.000 0.000) 0.000 7.555 ( 0.000 0.000 0.000) 0.000 7.590 ( 0.000 0.000 0.000) 0.000 7.590 ( 0.000 -0.000 0.000) 0.000 7.601 ( 0.000 0.000 -0.000) 0.000 8.099 ( 0.000 -0.000 0.000) 0.000 8.099 ( 0.000 -0.000 0.000) 0.000 8.351 ( 0.000 0.000 -0.000) 0.000 8.484 ( 0.000 0.000 0.000) 0.000 8.484 ( 0.000 0.000 0.000) 0.000 8.585 ( 0.000 0.000 0.000) 0.000 8.675 ( 0.000 -0.000 0.000) 0.000 8.675 ( 0.000 0.000 -0.000) 0.000 8.778 ( 0.000 0.000 0.000) 0.000 8.899 ( 0.000 0.000 0.000) 0.000 8.899 ( 0.000 0.000 0.000) 0.000 8.949 ( 0.000 0.000 0.000) 0.000 9.396 ( 0.000 -0.000 -0.000) 0.000 9.396 ( 0.000 0.000 0.000) 0.000 9.489 ( 0.000 0.000 0.000) 0.000 9.512 ( 0.000 0.000 0.000) 0.000 9.512 ( 0.000 0.000 0.000) 0.000 9.569 ( 0.000 0.000 0.000) 0.000 9.978 ( 0.000 0.000 -0.000) 0.000 9.978 ( 0.000 -0.000 -0.000) 0.000 10.053 ( 0.000 0.000 0.000) 0.000 10.123 ( 0.000 0.000 -0.000) 0.000 10.123 ( 0.000 -0.000 -0.000) 0.000 10.202 ( 0.000 0.000 0.000) 0.000 10.385 ( 0.000 -0.000 -0.000) 0.000 10.385 ( 0.000 0.000 -0.000) 0.000 10.399 ( 0.000 0.000 0.000) 0.000 10.399 ( 0.000 0.000 0.000) 0.000 10.439 ( 0.000 0.000 0.000) 0.000 10.490 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/13) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-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 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.213 ( 8.234 4.754 0.000) 9.508 0.253 ( 9.336 5.390 0.000) 10.781 0.415 ( 11.161 6.444 0.000) 12.887 0.437 ( -1.388 -0.802 0.000) 1.603 0.449 ( 1.272 0.734 0.000) 1.469 0.496 ( 0.639 0.369 0.000) 0.738 0.529 ( -0.996 -0.575 0.000) 1.150 0.552 ( -0.445 -0.257 0.000) 0.514 0.603 ( 2.050 1.183 0.000) 2.367 0.648 ( -0.512 -0.296 0.000) 0.592 0.663 ( 0.431 0.249 0.000) 0.498 0.723 ( -3.574 -2.064 0.000) 4.127 0.736 ( -2.655 -1.533 0.000) 3.065 0.759 ( -0.647 -0.374 0.000) 0.748 0.784 ( -3.058 -1.765 0.000) 3.531 0.828 ( -3.749 -2.165 0.000) 4.329 0.955 ( 0.023 0.013 0.000) 0.027 0.971 ( -0.477 -0.276 0.000) 0.551 1.018 ( -0.028 -0.016 0.000) 0.032 1.029 ( 2.396 1.384 0.000) 2.767 1.104 ( -1.139 -0.658 0.000) 1.315 1.112 ( -1.403 -0.810 0.000) 1.620 1.148 ( -0.166 -0.096 0.000) 0.192 1.161 ( -0.935 -0.540 0.000) 1.080 1.178 ( -0.169 -0.098 0.000) 0.195 1.189 ( 0.252 0.146 0.000) 0.291 1.207 ( 0.941 0.543 0.000) 1.087 1.232 ( -1.177 -0.679 0.000) 1.359 1.260 ( 0.923 0.533 0.000) 1.066 1.295 ( -0.421 -0.243 0.000) 0.486 1.297 ( -0.925 -0.534 0.000) 1.068 1.320 ( 0.500 0.289 0.000) 0.578 1.342 ( -1.729 -0.998 0.000) 1.997 1.371 ( -0.542 -0.313 0.000) 0.626 1.382 ( 0.495 0.286 0.000) 0.572 1.405 ( -0.714 -0.412 0.000) 0.824 1.414 ( -1.059 -0.611 0.000) 1.223 1.426 ( -1.135 -0.655 0.000) 1.311 1.483 ( -0.156 -0.090 0.000) 0.180 1.496 ( 0.147 0.085 0.000) 0.170 1.539 ( 1.305 0.754 0.000) 1.507 1.575 ( 1.364 0.788 0.000) 1.575 1.590 ( -1.894 -1.093 0.000) 2.187 1.647 ( 0.343 0.198 0.000) 0.396 1.662 ( 0.504 0.291 0.000) 0.581 1.677 ( -0.483 -0.279 0.000) 0.557 1.684 ( 0.908 0.524 0.000) 1.049 1.770 ( -0.162 -0.094 0.000) 0.187 1.804 ( 0.522 0.301 0.000) 0.603 1.824 ( 2.151 1.242 0.000) 2.484 1.843 ( 1.645 0.950 0.000) 1.899 1.877 ( -1.643 -0.949 0.000) 1.898 1.897 ( 0.954 0.551 0.000) 1.102 1.909 ( -0.062 -0.036 0.000) 0.072 1.926 ( 0.702 0.405 0.000) 0.810 1.956 ( 1.857 1.072 0.000) 2.144 1.987 ( 0.470 0.271 0.000) 0.542 2.026 ( -1.724 -0.995 0.000) 1.991 2.040 ( 0.626 0.361 0.000) 0.723 2.062 ( 0.091 0.052 0.000) 0.105 2.089 ( -0.182 -0.105 0.000) 0.210 2.113 ( 0.256 0.148 0.000) 0.296 2.141 ( -0.194 -0.112 0.000) 0.224 2.192 ( -0.632 -0.365 0.000) 0.730 2.202 ( 1.052 0.607 0.000) 1.215 2.251 ( -0.008 -0.005 0.000) 0.009 2.310 ( 0.082 0.047 0.000) 0.094 2.316 ( 0.111 0.064 0.000) 0.128 2.343 ( 0.075 0.043 0.000) 0.086 2.358 ( -0.683 -0.394 0.000) 0.788 2.401 ( -0.538 -0.310 0.000) 0.621 2.471 ( -2.465 -1.423 0.000) 2.846 2.513 ( 0.270 0.156 0.000) 0.312 2.517 ( 1.156 0.667 0.000) 1.335 2.629 ( -1.753 -1.012 0.000) 2.024 2.666 ( -0.366 -0.211 0.000) 0.423 2.684 ( -0.447 -0.258 0.000) 0.517 2.708 ( 0.136 0.078 0.000) 0.157 2.721 ( -0.228 -0.131 0.000) 0.263 2.746 ( 0.974 0.562 0.000) 1.125 2.779 ( -0.528 -0.305 0.000) 0.609 2.788 ( -0.009 -0.005 0.000) 0.011 2.798 ( 0.210 0.121 0.000) 0.242 2.834 ( -0.783 -0.452 0.000) 0.904 2.841 ( -0.473 -0.273 0.000) 0.546 2.865 ( -0.056 -0.032 0.000) 0.065 2.898 ( 0.391 0.226 0.000) 0.452 2.912 ( -0.474 -0.274 0.000) 0.548 2.918 ( -0.250 -0.144 0.000) 0.289 2.941 ( 1.731 0.999 0.000) 1.998 3.001 ( 0.322 0.186 0.000) 0.372 3.040 ( -0.577 -0.333 0.000) 0.667 3.060 ( 0.184 0.106 0.000) 0.212 3.114 ( -0.295 -0.170 0.000) 0.341 3.114 ( -0.334 -0.193 0.000) 0.385 3.145 ( 0.256 0.148 0.000) 0.296 3.239 ( 0.043 0.025 0.000) 0.050 3.248 ( 0.835 0.482 0.000) 0.964 3.277 ( 0.013 0.008 0.000) 0.015 3.280 ( 0.115 0.066 0.000) 0.132 3.299 ( 0.068 0.039 0.000) 0.078 3.304 ( -0.187 -0.108 0.000) 0.215 3.311 ( 0.278 0.160 0.000) 0.321 3.326 ( 0.535 0.309 0.000) 0.617 3.341 ( -0.440 -0.254 0.000) 0.508 3.356 ( 0.339 0.196 0.000) 0.391 3.358 ( 0.518 0.299 0.000) 0.598 3.389 ( 0.274 0.158 0.000) 0.316 3.405 ( -0.551 -0.318 0.000) 0.637 3.422 ( -0.452 -0.261 0.000) 0.522 3.434 ( -0.178 -0.103 0.000) 0.206 3.567 ( -0.013 -0.007 0.000) 0.015 3.569 ( 0.129 0.074 0.000) 0.148 3.589 ( -0.197 -0.114 0.000) 0.228 3.608 ( 0.300 0.173 0.000) 0.346 3.614 ( 0.475 0.274 0.000) 0.548 3.658 ( -0.712 -0.411 0.000) 0.823 3.700 ( -0.046 -0.026 0.000) 0.053 3.706 ( -0.003 -0.002 0.000) 0.004 3.722 ( -0.073 -0.042 0.000) 0.084 3.728 ( 0.266 0.154 0.000) 0.307 3.736 ( -0.111 -0.064 0.000) 0.128 3.771 ( -0.131 -0.075 0.000) 0.151 3.773 ( -0.158 -0.091 0.000) 0.182 3.784 ( 0.220 0.127 0.000) 0.254 3.814 ( 0.063 0.037 0.000) 0.073 3.867 ( -0.060 -0.035 0.000) 0.069 3.872 ( 0.203 0.117 0.000) 0.234 3.880 ( 0.035 0.020 0.000) 0.040 3.882 ( 0.175 0.101 0.000) 0.203 3.896 ( 0.439 0.253 0.000) 0.507 3.902 ( -0.453 -0.261 0.000) 0.523 3.906 ( -0.153 -0.088 0.000) 0.176 3.915 ( -0.080 -0.046 0.000) 0.093 3.945 ( -0.315 -0.182 0.000) 0.363 3.991 ( -0.010 -0.006 0.000) 0.012 3.993 ( 0.202 0.117 0.000) 0.234 4.011 ( -0.301 -0.174 0.000) 0.347 4.213 ( 0.138 0.080 0.000) 0.159 4.216 ( 0.286 0.165 0.000) 0.330 4.263 ( -0.286 -0.165 0.000) 0.331 4.278 ( 0.014 0.008 0.000) 0.016 4.281 ( 0.232 0.134 0.000) 0.267 4.297 ( -0.135 -0.078 0.000) 0.156 4.306 ( 0.288 0.166 0.000) 0.332 4.313 ( 0.190 0.110 0.000) 0.219 4.372 ( -0.102 -0.059 0.000) 0.118 4.431 ( -0.124 -0.072 0.000) 0.143 4.435 ( -0.066 -0.038 0.000) 0.076 4.481 ( 0.214 0.124 0.000) 0.247 4.555 ( -0.322 -0.186 0.000) 0.371 4.559 ( -0.180 -0.104 0.000) 0.208 4.593 ( 0.023 0.014 0.000) 0.027 4.596 ( -0.035 -0.020 0.000) 0.040 4.607 ( 0.006 0.003 0.000) 0.006 4.620 ( 0.246 0.142 0.000) 0.284 4.688 ( 0.035 0.020 0.000) 0.040 4.689 ( 0.062 0.036 0.000) 0.071 4.738 ( -0.134 -0.078 0.000) 0.155 4.787 ( 0.030 0.017 0.000) 0.035 4.789 ( 0.168 0.097 0.000) 0.194 4.807 ( -0.132 -0.076 0.000) 0.152 4.819 ( 0.049 0.029 0.000) 0.057 4.823 ( 0.341 0.197 0.000) 0.394 4.871 ( -0.381 -0.220 0.000) 0.440 5.096 ( 0.041 0.024 0.000) 0.048 5.099 ( 0.025 0.014 0.000) 0.029 5.105 ( -0.137 -0.079 0.000) 0.158 5.134 ( 0.030 0.017 0.000) 0.034 5.136 ( 0.131 0.076 0.000) 0.151 5.148 ( -0.142 -0.082 0.000) 0.164 5.198 ( 0.082 0.048 0.000) 0.095 5.199 ( 0.225 0.130 0.000) 0.260 5.214 ( -0.226 -0.130 0.000) 0.261 5.293 ( 0.099 0.057 0.000) 0.114 5.298 ( 0.222 0.128 0.000) 0.257 5.326 ( -0.358 -0.207 0.000) 0.414 5.789 ( 0.149 0.086 0.000) 0.173 5.794 ( 0.609 0.352 0.000) 0.704 5.870 ( -0.813 -0.469 0.000) 0.938 5.954 ( -0.041 -0.024 0.000) 0.047 5.955 ( 0.005 0.003 0.000) 0.006 5.999 ( 0.043 0.025 0.000) 0.049 6.392 ( 0.101 0.059 0.000) 0.117 6.416 ( -0.052 -0.030 0.000) 0.060 6.420 ( 0.073 0.042 0.000) 0.084 6.426 ( 0.036 0.021 0.000) 0.042 6.463 ( 0.071 0.041 0.000) 0.082 6.466 ( -0.181 -0.105 0.000) 0.209 6.947 ( 0.398 0.230 0.000) 0.460 6.955 ( 1.208 0.697 0.000) 1.395 7.030 ( -0.994 -0.574 0.000) 1.148 7.269 ( 0.430 0.248 0.000) 0.496 7.273 ( 1.014 0.586 0.000) 1.171 7.308 ( 0.070 0.041 0.000) 0.081 7.309 ( 0.181 0.105 0.000) 0.209 7.329 ( -0.281 -0.162 0.000) 0.324 7.361 ( -1.543 -0.891 0.000) 1.781 7.492 ( 0.083 0.048 0.000) 0.096 7.495 ( 0.379 0.219 0.000) 0.437 7.544 ( -0.716 -0.413 0.000) 0.826 7.589 ( -0.026 -0.015 0.000) 0.030 7.590 ( -0.013 -0.008 0.000) 0.015 7.605 ( 0.173 0.100 0.000) 0.199 8.114 ( 0.906 0.523 0.000) 1.046 8.144 ( 1.613 0.931 0.000) 1.862 8.303 ( -3.284 -1.896 0.000) 3.792 8.499 ( 0.565 0.326 0.000) 0.652 8.507 ( 1.177 0.679 0.000) 1.359 8.573 ( -0.959 -0.554 0.000) 1.107 8.682 ( 0.423 0.244 0.000) 0.488 8.691 ( 0.900 0.519 0.000) 1.039 8.762 ( -1.233 -0.712 0.000) 1.424 8.900 ( 0.040 0.023 0.000) 0.046 8.901 ( 0.120 0.069 0.000) 0.139 8.947 ( -0.150 -0.086 0.000) 0.173 9.400 ( 0.258 0.149 0.000) 0.298 9.407 ( 0.811 0.468 0.000) 0.937 9.473 ( -1.140 -0.658 0.000) 1.317 9.519 ( 0.422 0.244 0.000) 0.488 9.533 ( 0.252 0.146 0.000) 0.291 9.562 ( -0.564 -0.326 0.000) 0.652 9.985 ( 0.560 0.323 0.000) 0.646 10.023 ( -0.226 -0.130 0.000) 0.261 10.049 ( -0.194 -0.112 0.000) 0.224 10.131 ( 0.519 0.300 0.000) 0.599 10.142 ( 0.167 0.096 0.000) 0.193 10.190 ( -0.912 -0.526 0.000) 1.053 10.385 ( -0.034 -0.020 0.000) 0.040 10.393 ( -0.084 -0.049 0.000) 0.097 10.407 ( 0.525 0.303 0.000) 0.606 10.436 ( -0.195 -0.112 0.000) 0.225 10.445 ( 0.224 0.129 0.000) 0.258 10.484 ( -0.420 -0.243 0.000) 0.486 ======================= Grid point 2 (3/13) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-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 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( 0.000 0.000 0.000) 0.000 0.379 ( 0.000 0.000 0.000) 0.000 0.399 ( -0.000 -0.000 0.000) 0.000 0.441 ( 0.000 0.000 0.000) 0.000 0.502 ( 0.000 0.000 0.000) 0.000 0.517 ( 0.000 0.000 0.000) 0.000 0.526 ( -0.000 -0.000 0.000) 0.000 0.592 ( 0.000 0.000 0.000) 0.000 0.609 ( 0.000 0.000 0.000) 0.000 0.632 ( 0.000 0.000 0.000) 0.000 0.668 ( 0.000 0.000 0.000) 0.000 0.698 ( 0.001 0.000 0.000) 0.001 0.708 ( -0.000 -0.000 0.000) 0.000 0.750 ( 0.000 0.000 0.000) 0.000 0.754 ( 0.000 0.000 0.000) 0.000 0.821 ( 0.001 0.001 0.000) 0.001 0.901 ( -0.000 -0.000 0.000) 0.000 0.965 ( 0.000 0.000 0.000) 0.000 1.018 ( 0.000 0.000 0.000) 0.000 1.027 ( -0.000 -0.000 0.000) 0.000 1.091 ( 0.000 0.000 0.000) 0.000 1.108 ( 0.000 0.000 0.000) 0.000 1.148 ( 0.000 0.000 0.000) 0.000 1.166 ( 0.000 0.000 0.000) 0.000 1.168 ( -0.000 -0.000 0.000) 0.000 1.172 ( 0.000 0.000 0.000) 0.000 1.200 ( -0.000 -0.000 0.000) 0.000 1.225 ( 0.000 0.000 0.000) 0.000 1.259 ( 0.000 0.000 0.000) 0.000 1.287 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 0.000 0.000) 0.000 1.318 ( 0.000 0.000 0.000) 0.000 1.338 ( 0.000 0.000 0.000) 0.000 1.362 ( 0.000 0.000 0.000) 0.000 1.364 ( 0.000 0.000 0.000) 0.000 1.385 ( 0.000 0.000 0.000) 0.000 1.412 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.476 ( -0.000 -0.000 0.000) 0.000 1.513 ( 0.000 0.000 0.000) 0.000 1.556 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.582 ( -0.000 -0.000 0.000) 0.000 1.627 ( 0.000 0.000 0.000) 0.000 1.649 ( 0.000 0.000 0.000) 0.000 1.666 ( 0.000 0.000 0.000) 0.000 1.731 ( 0.000 0.000 0.000) 0.000 1.802 ( 0.000 0.000 0.000) 0.000 1.812 ( -0.000 -0.000 0.000) 0.000 1.826 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 1.862 ( 0.000 0.000 0.000) 0.000 1.906 ( 0.000 0.000 0.000) 0.000 1.913 ( 0.000 0.000 0.000) 0.000 1.946 ( 0.000 0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 1.988 ( -0.000 -0.000 0.000) 0.000 2.019 ( 0.000 0.000 0.000) 0.000 2.060 ( 0.000 0.000 0.000) 0.000 2.074 ( 0.000 0.000 0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.107 ( 0.000 0.000 0.000) 0.000 2.128 ( -0.000 -0.000 0.000) 0.000 2.182 ( 0.000 0.000 0.000) 0.000 2.225 ( 0.000 0.000 0.000) 0.000 2.247 ( 0.000 0.000 0.000) 0.000 2.313 ( 0.000 0.000 0.000) 0.000 2.316 ( 0.000 0.000 0.000) 0.000 2.343 ( 0.000 0.000 0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.388 ( 0.000 0.000 0.000) 0.000 2.424 ( 0.000 0.000 0.000) 0.000 2.518 ( 0.000 0.000 0.000) 0.000 2.533 ( 0.000 0.000 0.000) 0.000 2.606 ( 0.000 0.000 0.000) 0.000 2.667 ( 0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.758 ( 0.000 0.000 0.000) 0.000 2.772 ( 0.000 0.000 0.000) 0.000 2.801 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 2.812 ( 0.000 0.000 0.000) 0.000 2.837 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 0.000 0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 2.904 ( 0.000 0.000 0.000) 0.000 2.913 ( 0.000 0.000 0.000) 0.000 2.967 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.026 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 0.000 0.000) 0.000 3.108 ( 0.000 0.000 0.000) 0.000 3.109 ( 0.000 0.000 0.000) 0.000 3.148 ( 0.000 0.000 0.000) 0.000 3.241 ( 0.000 0.000 0.000) 0.000 3.262 ( 0.000 0.000 0.000) 0.000 3.283 ( -0.010 -0.006 0.000) 0.012 3.283 ( 0.010 0.006 0.000) 0.012 3.291 ( -0.000 -0.000 0.000) 0.000 3.302 ( 0.000 0.000 0.000) 0.000 3.314 ( 0.000 0.000 0.000) 0.000 3.330 ( 0.000 0.000 0.000) 0.000 3.338 ( 0.000 0.000 0.000) 0.000 3.362 ( 0.000 0.000 0.000) 0.000 3.365 ( 0.000 0.000 0.000) 0.000 3.393 ( 0.000 0.000 0.000) 0.000 3.406 ( -0.000 -0.000 0.000) 0.000 3.408 ( 0.000 0.000 0.000) 0.000 3.428 ( 0.000 0.000 0.000) 0.000 3.567 ( 0.000 0.000 0.000) 0.000 3.572 ( 0.000 0.000 0.000) 0.000 3.586 ( 0.000 0.000 0.000) 0.000 3.613 ( 0.000 0.000 0.000) 0.000 3.624 ( 0.000 0.000 0.000) 0.000 3.646 ( 0.000 0.000 0.000) 0.000 3.696 ( 0.000 0.000 0.000) 0.000 3.708 ( 0.000 0.000 0.000) 0.000 3.721 ( 0.000 0.000 0.000) 0.000 3.733 ( -0.000 -0.000 0.000) 0.000 3.733 ( 0.000 0.000 0.000) 0.000 3.770 ( -0.044 -0.026 0.000) 0.051 3.770 ( 0.044 0.026 0.000) 0.051 3.787 ( 0.000 0.000 0.000) 0.000 3.815 ( 0.000 0.000 0.000) 0.000 3.866 ( 0.000 0.000 0.000) 0.000 3.874 ( 0.000 0.000 0.000) 0.000 3.881 ( 0.000 0.000 0.000) 0.000 3.886 ( 0.000 0.000 0.000) 0.000 3.892 ( 0.000 0.000 0.000) 0.000 3.903 ( 0.000 0.000 0.000) 0.000 3.904 ( 0.000 0.000 0.000) 0.000 3.913 ( 0.000 0.000 0.000) 0.000 3.940 ( 0.000 0.000 0.000) 0.000 3.991 ( 0.000 0.000 0.000) 0.000 3.995 ( 0.000 0.000 0.000) 0.000 4.007 ( 0.000 0.000 0.000) 0.000 4.215 ( 0.000 0.000 0.000) 0.000 4.220 ( 0.000 0.000 0.000) 0.000 4.259 ( 0.000 0.000 0.000) 0.000 4.278 ( 0.000 0.000 0.000) 0.000 4.284 ( 0.000 0.000 0.000) 0.000 4.297 ( 0.000 0.000 0.000) 0.000 4.312 ( 0.000 0.000 0.000) 0.000 4.313 ( -0.000 -0.000 0.000) 0.000 4.370 ( 0.000 0.000 0.000) 0.000 4.429 ( 0.000 0.000 0.000) 0.000 4.434 ( 0.000 0.000 0.000) 0.000 4.484 ( 0.000 0.000 0.000) 0.000 4.550 ( 0.000 0.000 0.000) 0.000 4.556 ( 0.000 0.000 0.000) 0.000 4.594 ( 0.000 0.000 0.000) 0.000 4.596 ( 0.000 0.000 0.000) 0.000 4.607 ( 0.000 0.000 0.000) 0.000 4.623 ( 0.000 0.000 0.000) 0.000 4.689 ( 0.000 0.000 0.000) 0.000 4.690 ( 0.000 0.000 0.000) 0.000 4.736 ( 0.000 0.000 0.000) 0.000 4.788 ( 0.000 0.000 0.000) 0.000 4.792 ( 0.000 0.000 0.000) 0.000 4.804 ( -0.000 -0.000 0.000) 0.000 4.820 ( 0.000 0.000 0.000) 0.000 4.829 ( 0.000 0.000 0.000) 0.000 4.864 ( 0.000 0.000 0.000) 0.000 5.097 ( 0.000 0.000 0.000) 0.000 5.100 ( 0.000 0.000 0.000) 0.000 5.102 ( 0.000 0.000 0.000) 0.000 5.134 ( 0.000 0.000 0.000) 0.000 5.139 ( 0.000 0.000 0.000) 0.000 5.145 ( 0.000 0.000 0.000) 0.000 5.199 ( 0.000 0.000 0.000) 0.000 5.206 ( -0.000 -0.000 0.000) 0.000 5.208 ( 0.000 0.000 0.000) 0.000 5.294 ( 0.000 0.000 0.000) 0.000 5.302 ( 0.000 0.000 0.000) 0.000 5.319 ( 0.000 0.000 0.000) 0.000 5.791 ( 0.000 0.000 0.000) 0.000 5.806 ( 0.000 0.000 0.000) 0.000 5.855 ( 0.000 0.000 0.000) 0.000 5.954 ( 0.000 0.000 0.000) 0.000 5.955 ( 0.000 0.000 0.000) 0.000 5.999 ( 0.000 0.000 0.000) 0.000 6.393 ( 0.000 0.000 0.000) 0.000 6.416 ( 0.000 0.000 0.000) 0.000 6.423 ( 0.000 0.000 0.000) 0.000 6.425 ( 0.000 0.000 0.000) 0.000 6.463 ( 0.000 0.000 0.000) 0.000 6.464 ( 0.000 0.000 0.000) 0.000 6.953 ( 0.000 0.000 0.000) 0.000 6.986 ( 0.000 0.000 0.000) 0.000 7.004 ( 0.000 0.000 0.000) 0.000 7.275 ( 0.000 0.000 0.000) 0.000 7.301 ( 0.000 0.000 0.000) 0.000 7.313 ( 0.000 0.000 0.000) 0.000 7.314 ( -0.000 -0.000 0.000) 0.000 7.319 ( 0.000 0.000 0.000) 0.000 7.326 ( -0.000 -0.000 0.000) 0.000 7.493 ( 0.000 0.000 0.000) 0.000 7.503 ( 0.000 0.000 0.000) 0.000 7.531 ( 0.000 0.000 0.000) 0.000 7.590 ( 0.000 0.000 0.000) 0.000 7.590 ( -0.000 -0.000 0.000) 0.000 7.607 ( 0.000 0.000 0.000) 0.000 8.126 ( 0.000 0.000 0.000) 0.000 8.195 ( -0.000 -0.000 0.000) 0.000 8.229 ( 0.000 0.000 0.000) 0.000 8.506 ( 0.000 0.000 0.000) 0.000 8.538 ( 0.000 0.000 0.000) 0.000 8.545 ( -0.000 -0.000 0.000) 0.000 8.688 ( 0.000 0.000 0.000) 0.000 8.720 ( 0.000 0.000 0.000) 0.000 8.728 ( -0.000 -0.000 0.000) 0.000 8.901 ( 0.000 0.000 0.000) 0.000 8.903 ( 0.000 0.000 0.000) 0.000 8.945 ( 0.000 0.000 0.000) 0.000 9.404 ( 0.000 0.000 0.000) 0.000 9.427 ( -0.000 -0.000 0.000) 0.000 9.447 ( 0.000 0.000 0.000) 0.000 9.525 ( 0.000 0.000 0.000) 0.000 9.542 ( 0.000 0.000 0.000) 0.000 9.548 ( -0.000 -0.000 0.000) 0.000 9.997 ( 0.000 0.000 0.000) 0.000 10.015 ( 0.000 0.000 0.000) 0.000 10.047 ( 0.000 0.000 0.000) 0.000 10.137 ( 0.000 0.000 0.000) 0.000 10.153 ( 0.000 0.000 0.000) 0.000 10.169 ( 0.000 0.000 0.000) 0.000 10.384 ( 0.000 0.000 0.000) 0.000 10.393 ( 0.000 0.000 0.000) 0.000 10.417 ( -0.000 -0.000 0.000) 0.000 10.431 ( 0.000 0.000 0.000) 0.000 10.449 ( 0.000 0.000 0.000) 0.000 10.477 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 6 (4/13) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-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 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.359 ( 2.613 4.526 -1.016) 5.323 0.363 ( 2.306 3.995 1.197) 4.765 0.403 ( -0.514 -0.891 -0.777) 1.289 0.422 ( -0.034 -0.059 0.754) 0.757 0.516 ( 0.742 1.284 0.669) 1.627 0.516 ( 0.118 0.204 1.873) 1.888 0.537 ( 0.354 0.614 -0.230) 0.745 0.601 ( 1.260 2.182 0.175) 2.525 0.621 ( 0.459 0.795 -1.647) 1.885 0.642 ( -1.160 -2.009 -0.856) 2.473 0.665 ( -1.351 -2.340 -2.310) 3.555 0.666 ( -1.099 -1.904 0.358) 2.228 0.718 ( -0.118 -0.204 -1.422) 1.441 0.719 ( -0.497 -0.861 -1.126) 1.502 0.760 ( -0.223 -0.386 -0.574) 0.727 0.811 ( 2.909 5.039 1.913) 6.125 0.937 ( -1.145 -1.983 -1.214) 2.592 0.946 ( -1.556 -2.694 1.811) 3.600 1.011 ( 0.490 0.849 1.913) 2.150 1.055 ( -0.064 -0.111 0.992) 1.001 1.095 ( -0.357 -0.618 0.158) 0.731 1.111 ( 0.267 0.463 2.246) 2.308 1.138 ( 0.153 0.264 -0.766) 0.825 1.153 ( -0.689 -1.194 -1.730) 2.212 1.163 ( -0.804 -1.392 1.686) 2.329 1.182 ( 0.455 0.789 -0.514) 1.046 1.215 ( -0.611 -1.058 -0.989) 1.571 1.227 ( 0.251 0.435 -0.133) 0.520 1.253 ( -0.099 -0.171 0.979) 0.998 1.283 ( -0.313 -0.541 -0.041) 0.627 1.296 ( -0.152 -0.263 0.194) 0.360 1.307 ( -0.110 -0.190 0.054) 0.226 1.329 ( -1.588 -2.751 1.905) 3.704 1.329 ( -0.176 -0.305 0.569) 0.670 1.386 ( 0.344 0.595 -0.865) 1.105 1.406 ( 0.099 0.171 -0.316) 0.373 1.415 ( 0.154 0.267 -0.593) 0.668 1.452 ( 1.005 1.741 -0.829) 2.175 1.478 ( 0.349 0.605 -1.763) 1.896 1.513 ( -0.919 -1.591 -0.905) 2.048 1.534 ( 1.220 2.114 -0.711) 2.542 1.573 ( -0.329 -0.570 -0.370) 0.755 1.594 ( -0.860 -1.489 -2.025) 2.656 1.634 ( 0.708 1.227 1.851) 2.331 1.642 ( -0.171 -0.296 3.239) 3.257 1.707 ( 0.697 1.207 -0.899) 1.658 1.729 ( 0.598 1.035 -0.771) 1.422 1.731 ( -1.112 -1.927 0.593) 2.302 1.791 ( -0.214 -0.371 -1.737) 1.789 1.838 ( -0.212 -0.366 -0.411) 0.590 1.849 ( -0.365 -0.632 2.029) 2.157 1.871 ( -0.482 -0.835 1.275) 1.599 1.909 ( 1.040 1.801 0.883) 2.260 1.930 ( -0.048 -0.082 0.589) 0.596 1.930 ( 0.204 0.353 -0.058) 0.412 1.985 ( 0.362 0.627 -0.322) 0.793 1.999 ( 0.078 0.135 -0.828) 0.843 2.025 ( 0.695 1.203 -1.702) 2.197 2.042 ( 1.044 1.808 -2.101) 2.962 2.077 ( 0.711 1.232 -0.118) 1.427 2.084 ( -0.158 -0.274 -0.789) 0.850 2.116 ( -0.707 -1.224 0.187) 1.425 2.139 ( -0.342 -0.593 -0.768) 1.029 2.196 ( 0.386 0.668 2.549) 2.663 2.208 ( 0.306 0.530 0.886) 1.076 2.245 ( -0.433 -0.751 -0.125) 0.876 2.311 ( 0.103 0.178 -0.022) 0.206 2.316 ( -0.108 -0.188 -0.057) 0.224 2.343 ( -0.043 -0.074 0.230) 0.246 2.357 ( 0.411 0.711 0.757) 1.117 2.388 ( -0.520 -0.901 1.481) 1.810 2.426 ( -1.153 -1.997 0.281) 2.324 2.519 ( 0.250 0.433 -1.577) 1.654 2.528 ( 0.019 0.033 -1.133) 1.133 2.619 ( 0.037 0.065 -0.710) 0.714 2.647 ( -0.689 -1.194 -1.493) 2.032 2.678 ( 0.084 0.145 0.330) 0.370 2.707 ( -0.077 -0.133 -0.610) 0.629 2.709 ( -0.427 -0.739 -0.538) 1.009 2.766 ( 0.446 0.773 6.941) 6.999 2.780 ( 0.103 0.178 2.311) 2.320 2.785 ( 0.082 0.143 2.498) 2.503 2.808 ( 0.365 0.632 -8.040) 8.073 2.824 ( -0.346 -0.599 1.143) 1.336 2.835 ( -0.009 -0.016 -0.598) 0.598 2.855 ( -0.473 -0.820 -0.234) 0.975 2.903 ( 0.145 0.251 1.745) 1.768 2.904 ( -0.172 -0.297 -3.433) 3.450 2.911 ( -0.218 -0.377 1.777) 1.829 2.969 ( 0.594 1.028 0.317) 1.229 3.010 ( 0.323 0.560 -0.009) 0.647 3.027 ( -0.445 -0.770 -0.235) 0.920 3.064 ( 0.068 0.118 -0.575) 0.591 3.109 ( -0.099 -0.172 0.246) 0.316 3.109 ( -0.114 -0.197 0.662) 0.700 3.149 ( 0.066 0.114 -0.119) 0.178 3.248 ( 0.286 0.496 -1.670) 1.766 3.255 ( 0.194 0.337 -0.011) 0.389 3.281 ( 0.191 0.330 0.557) 0.676 3.284 ( 0.023 0.039 -0.659) 0.661 3.292 ( -0.265 -0.460 -0.421) 0.677 3.303 ( -0.039 -0.067 0.172) 0.189 3.317 ( 0.085 0.147 0.447) 0.478 3.332 ( 0.129 0.223 0.602) 0.655 3.334 ( -0.120 -0.208 0.395) 0.462 3.363 ( 0.167 0.290 -0.254) 0.420 3.365 ( 0.125 0.217 0.377) 0.452 3.394 ( -0.164 -0.285 -0.842) 0.904 3.400 ( 0.439 0.761 0.385) 0.959 3.415 ( -0.261 -0.452 0.457) 0.694 3.425 ( -0.368 -0.637 -0.075) 0.739 3.568 ( 0.001 0.002 -0.376) 0.376 3.569 ( 0.011 0.020 0.266) 0.267 3.589 ( 0.030 0.052 -0.456) 0.460 3.614 ( 0.189 0.328 -0.539) 0.658 3.620 ( 0.061 0.105 0.237) 0.267 3.649 ( -0.177 -0.307 0.492) 0.606 3.701 ( -0.118 -0.205 -0.063) 0.245 3.702 ( -0.003 -0.006 0.082) 0.083 3.719 ( -0.095 -0.165 -0.262) 0.323 3.733 ( 0.113 0.196 0.358) 0.424 3.735 ( -0.017 -0.029 0.326) 0.328 3.770 ( -0.006 -0.011 -0.111) 0.112 3.770 ( -0.045 -0.078 -0.358) 0.369 3.787 ( 0.065 0.112 0.251) 0.282 3.815 ( 0.029 0.050 -0.125) 0.138 3.868 ( 0.092 0.160 0.107) 0.213 3.873 ( -0.029 -0.050 1.008) 1.009 3.883 ( 0.106 0.184 -0.724) 0.754 3.883 ( 0.057 0.099 -0.154) 0.191 3.892 ( -0.274 -0.475 -1.065) 1.198 3.904 ( 0.027 0.047 -0.132) 0.143 3.904 ( 0.118 0.204 -0.056) 0.242 3.915 ( -0.015 -0.026 0.220) 0.222 3.939 ( -0.164 -0.285 0.324) 0.462 3.992 ( -0.025 -0.044 0.238) 0.244 3.996 ( 0.160 0.277 -0.319) 0.451 4.005 ( -0.179 -0.311 -0.110) 0.375 4.216 ( 0.101 0.176 -0.456) 0.499 4.219 ( 0.033 0.058 -0.105) 0.124 4.258 ( -0.103 -0.179 -0.032) 0.209 4.280 ( 0.052 0.091 -0.265) 0.285 4.282 ( 0.025 0.044 -0.358) 0.361 4.298 ( 0.077 0.133 0.423) 0.450 4.311 ( 0.116 0.201 -0.452) 0.508 4.314 ( -0.038 -0.067 -0.417) 0.424 4.370 ( -0.044 -0.076 0.776) 0.780 4.430 ( 0.008 0.014 0.113) 0.114 4.433 ( -0.077 -0.133 0.038) 0.158 4.484 ( 0.071 0.123 0.016) 0.143 4.551 ( -0.017 -0.030 0.170) 0.174 4.555 ( -0.127 -0.220 0.420) 0.491 4.594 ( 0.036 0.062 -0.106) 0.128 4.596 ( -0.026 -0.045 -0.071) 0.088 4.607 ( -0.001 -0.002 0.350) 0.350 4.622 ( 0.041 0.070 0.009) 0.082 4.689 ( 0.015 0.026 -0.034) 0.045 4.690 ( 0.003 0.005 -0.034) 0.034 4.736 ( -0.034 -0.059 0.226) 0.237 4.790 ( 0.059 0.103 -0.326) 0.347 4.791 ( 0.057 0.099 0.016) 0.116 4.805 ( -0.053 -0.091 -0.036) 0.111 4.822 ( 0.087 0.150 0.089) 0.195 4.826 ( 0.047 0.082 -0.160) 0.186 4.864 ( -0.164 -0.284 -0.219) 0.395 5.097 ( 0.044 0.077 -0.550) 0.558 5.099 ( 0.009 0.015 -0.199) 0.199 5.103 ( -0.078 -0.135 0.169) 0.230 5.135 ( 0.063 0.110 0.475) 0.491 5.138 ( 0.020 0.034 0.175) 0.180 5.145 ( -0.074 -0.127 -0.360) 0.389 5.201 ( 0.088 0.152 0.128) 0.218 5.203 ( 0.121 0.210 -0.055) 0.248 5.209 ( -0.182 -0.316 -0.006) 0.365 5.296 ( 0.113 0.195 -0.514) 0.561 5.300 ( 0.017 0.030 0.044) 0.056 5.320 ( -0.144 -0.250 1.015) 1.055 5.796 ( 0.188 0.325 -0.062) 0.381 5.800 ( 0.179 0.310 -0.017) 0.359 5.855 ( -0.387 -0.670 0.028) 0.775 5.954 ( 0.002 0.004 0.056) 0.056 5.955 ( -0.012 -0.021 -0.007) 0.025 5.999 ( 0.011 0.019 0.091) 0.093 6.397 ( 0.195 0.338 0.145) 0.416 6.409 ( -0.235 -0.406 -0.049) 0.472 6.425 ( 0.139 0.241 0.151) 0.317 6.428 ( -0.002 -0.003 0.323) 0.323 6.463 ( -0.063 -0.110 -0.399) 0.419 6.463 ( -0.021 -0.037 -0.217) 0.221 6.965 ( 0.462 0.801 -0.499) 1.051 6.970 ( 0.563 0.976 0.191) 1.143 7.008 ( -0.796 -1.378 0.240) 1.609 7.284 ( 0.467 0.809 0.384) 1.010 7.288 ( 0.516 0.894 -0.216) 1.055 7.310 ( 0.038 0.066 -0.042) 0.087 7.312 ( 0.104 0.180 0.004) 0.208 7.324 ( -0.157 -0.272 -0.024) 0.315 7.329 ( -1.040 -1.801 0.021) 2.080 7.495 ( 0.127 0.221 0.163) 0.302 7.499 ( 0.087 0.151 0.077) 0.190 7.532 ( -0.302 -0.523 -0.191) 0.633 7.590 ( 0.019 0.032 -0.187) 0.191 7.590 ( -0.004 -0.007 -0.277) 0.277 7.607 ( 0.041 0.072 0.403) 0.412 8.141 ( 0.808 1.399 0.177) 1.625 8.170 ( 1.052 1.821 -0.144) 2.108 8.239 ( -2.067 -3.580 -0.041) 4.134 8.519 ( 0.528 0.915 0.159) 1.068 8.520 ( 0.487 0.843 -0.333) 1.029 8.551 ( -0.789 -1.366 0.000) 1.577 8.697 ( 0.479 0.830 0.317) 1.009 8.703 ( 0.453 0.785 -0.020) 0.907 8.735 ( -0.914 -1.583 0.025) 1.828 8.902 ( 0.036 0.063 0.068) 0.099 8.903 ( 0.023 0.039 0.001) 0.046 8.945 ( -0.056 -0.096 -0.146) 0.183 9.407 ( 0.192 0.332 0.023) 0.384 9.422 ( 0.542 0.939 -0.068) 1.087 9.450 ( -0.732 -1.267 -0.043) 1.464 9.528 ( 0.281 0.487 -0.173) 0.589 9.537 ( 0.079 0.137 0.072) 0.174 9.550 ( -0.352 -0.609 0.184) 0.727 9.997 ( 0.406 0.702 0.360) 0.887 10.015 ( -0.345 -0.598 0.252) 0.735 10.047 ( -0.017 -0.029 -0.608) 0.609 10.143 ( 0.408 0.707 0.004) 0.816 10.145 ( 0.144 0.249 0.066) 0.295 10.170 ( -0.639 -1.107 0.020) 1.278 10.388 ( -0.072 -0.124 -0.264) 0.301 10.388 ( 0.029 0.050 -0.273) 0.279 10.419 ( 0.365 0.632 -0.045) 0.731 10.432 ( -0.178 -0.308 -0.003) 0.356 10.449 ( 0.074 0.129 0.647) 0.664 10.476 ( -0.194 -0.337 0.003) 0.389 ======================= Grid point 19 (5/13) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-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 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.138 ( 0.000 0.000 12.629) 12.629 0.138 ( 0.000 0.000 12.629) 12.629 0.504 ( 0.000 0.000 6.791) 6.791 0.512 ( 0.000 -0.000 0.971) 0.971 0.512 ( 0.000 0.000 0.971) 0.971 0.541 ( 0.000 0.000 2.843) 2.843 0.591 ( 0.000 0.000 -0.043) 0.043 0.591 ( 0.000 -0.000 -0.043) 0.043 0.651 ( 0.000 0.000 -2.477) 2.477 0.651 ( 0.000 -0.000 -2.477) 2.477 0.688 ( 0.000 -0.000 23.162) 23.162 0.692 ( 0.000 0.000 -4.037) 4.037 0.813 ( -0.000 0.000 2.581) 2.581 0.813 ( 0.000 -0.000 2.581) 2.581 0.870 ( 0.000 0.000 -5.067) 5.067 0.912 ( -0.000 -0.000 -0.524) 0.524 0.912 ( 0.000 -0.000 -0.524) 0.524 0.933 ( 0.000 0.000 2.111) 2.111 0.988 ( 0.000 0.000 7.118) 7.118 0.988 ( 0.000 -0.000 7.118) 7.118 1.114 ( 0.000 -0.000 -3.738) 3.738 1.156 ( 0.000 0.000 -1.386) 1.386 1.156 ( 0.000 -0.000 -1.386) 1.386 1.166 ( 0.000 -0.000 2.820) 2.820 1.191 ( -0.000 0.000 2.478) 2.478 1.191 ( 0.000 -0.000 2.478) 2.478 1.254 ( 0.000 0.000 2.965) 2.965 1.254 ( 0.000 -0.000 2.965) 2.965 1.293 ( 0.000 0.000 4.162) 4.162 1.300 ( 0.000 -0.000 0.063) 0.063 1.312 ( -0.000 0.000 -0.820) 0.820 1.312 ( -0.000 -0.000 -0.820) 0.820 1.366 ( 0.000 -0.000 -1.973) 1.973 1.379 ( -0.000 -0.000 1.457) 1.457 1.379 ( 0.000 0.000 1.457) 1.457 1.413 ( -0.000 0.000 -3.116) 3.116 1.413 ( -0.000 -0.000 -3.116) 3.116 1.425 ( 0.000 -0.000 0.831) 0.831 1.464 ( 0.000 0.000 3.304) 3.304 1.464 ( 0.000 -0.000 3.304) 3.304 1.473 ( 0.000 0.000 -3.896) 3.896 1.575 ( 0.000 0.000 -2.054) 2.054 1.608 ( 0.000 0.000 -0.192) 0.192 1.608 ( 0.000 -0.000 -0.192) 0.192 1.658 ( 0.000 0.000 -0.701) 0.701 1.697 ( 0.000 0.000 2.374) 2.374 1.697 ( 0.000 -0.000 2.374) 2.374 1.785 ( -0.000 0.000 0.361) 0.361 1.785 ( 0.000 0.000 0.361) 0.361 1.795 ( 0.000 0.000 -1.722) 1.722 1.855 ( 0.000 -0.000 4.016) 4.016 1.881 ( 0.000 0.000 -1.983) 1.983 1.881 ( 0.000 -0.000 -1.983) 1.983 1.889 ( 0.000 0.000 -1.316) 1.316 1.953 ( 0.000 -0.000 3.908) 3.908 1.953 ( 0.000 0.000 3.908) 3.908 1.985 ( 0.000 -0.000 -0.264) 0.264 2.003 ( 0.000 0.000 -4.544) 4.544 2.003 ( 0.000 -0.000 -4.544) 4.544 2.045 ( 0.000 0.000 -2.982) 2.982 2.045 ( 0.000 -0.000 -2.982) 2.982 2.064 ( 0.000 -0.000 -3.817) 3.817 2.098 ( 0.000 0.000 2.729) 2.729 2.222 ( 0.000 -0.000 -5.736) 5.736 2.222 ( 0.000 -0.000 -5.736) 5.736 2.261 ( 0.000 0.000 3.079) 3.079 2.261 ( 0.000 -0.000 3.079) 3.079 2.289 ( 0.000 0.000 -6.137) 6.137 2.328 ( 0.000 0.000 6.462) 6.462 2.372 ( -0.000 0.000 0.428) 0.428 2.372 ( 0.000 -0.000 0.428) 0.428 2.486 ( -0.000 0.000 -0.465) 0.465 2.486 ( 0.000 0.000 -0.465) 0.465 2.525 ( 0.000 0.000 -2.033) 2.033 2.538 ( 0.000 -0.000 -6.761) 6.761 2.538 ( 0.000 -0.000 -6.761) 6.761 2.575 ( 0.000 -0.000 -1.706) 1.706 2.690 ( 0.000 0.000 -0.952) 0.952 2.708 ( 0.000 -0.000 0.113) 0.113 2.708 ( 0.000 -0.000 0.113) 0.113 2.778 ( 0.000 0.000 -4.669) 4.669 2.789 ( 0.000 0.000 -3.355) 3.355 2.821 ( 0.000 0.000 -3.733) 3.733 2.821 ( 0.000 -0.000 -3.733) 3.733 2.918 ( 0.000 0.000 4.969) 4.969 2.918 ( 0.000 0.000 4.969) 4.969 2.983 ( 0.000 -0.000 8.407) 8.407 2.999 ( 0.000 -0.000 2.568) 2.568 2.999 ( 0.000 0.000 2.568) 2.568 3.037 ( 0.000 0.000 3.612) 3.612 3.082 ( 0.000 0.000 5.008) 5.008 3.082 ( 0.000 -0.000 5.008) 5.008 3.156 ( 0.000 0.000 2.238) 2.238 3.156 ( 0.000 -0.000 2.238) 2.238 3.164 ( 0.000 0.000 0.481) 0.481 3.201 ( 0.000 0.000 -1.118) 1.118 3.234 ( 0.000 -0.000 0.754) 0.754 3.234 ( 0.000 -0.000 0.754) 0.754 3.276 ( 0.000 -0.000 1.477) 1.477 3.276 ( 0.000 0.000 1.477) 1.477 3.299 ( 0.000 0.000 -1.285) 1.285 3.311 ( -0.000 -0.000 -0.785) 0.785 3.311 ( 0.000 -0.000 -0.785) 0.785 3.312 ( 0.000 0.000 -1.468) 1.468 3.355 ( 0.000 0.000 2.575) 2.575 3.359 ( 0.000 0.000 2.258) 2.258 3.359 ( -0.000 -0.000 2.258) 2.258 3.430 ( 0.000 0.000 0.741) 0.741 3.439 ( 0.000 -0.000 1.893) 1.893 3.439 ( 0.000 -0.000 1.893) 1.893 3.469 ( 0.000 -0.000 2.844) 2.844 3.519 ( 0.000 -0.000 -3.986) 3.986 3.519 ( 0.000 -0.000 -3.986) 3.986 3.566 ( 0.000 0.000 -2.998) 2.998 3.589 ( 0.000 0.000 -1.624) 1.624 3.589 ( -0.000 0.000 -1.624) 1.624 3.648 ( 0.000 0.000 -1.490) 1.490 3.659 ( 0.000 0.000 -5.639) 5.639 3.659 ( 0.000 0.000 -5.639) 5.639 3.696 ( 0.000 -0.000 -3.568) 3.568 3.728 ( 0.000 0.000 2.176) 2.176 3.728 ( 0.000 -0.000 2.176) 2.176 3.771 ( 0.000 0.000 0.077) 0.077 3.771 ( 0.000 0.000 0.077) 0.077 3.804 ( 0.000 -0.000 1.694) 1.694 3.820 ( 0.000 0.000 0.591) 0.591 3.865 ( 0.000 0.000 0.670) 0.670 3.865 ( 0.000 0.000 0.670) 0.670 3.894 ( 0.000 -0.000 -0.437) 0.437 3.894 ( 0.000 -0.000 -0.437) 0.437 3.897 ( 0.000 0.000 1.149) 1.149 3.934 ( 0.000 -0.000 2.773) 2.773 3.934 ( 0.000 -0.000 2.773) 2.773 3.971 ( 0.000 0.000 0.593) 0.593 3.987 ( 0.000 -0.000 1.761) 1.761 3.999 ( 0.000 0.000 0.018) 0.018 3.999 ( 0.000 -0.000 0.018) 0.018 4.004 ( 0.000 0.000 -0.711) 0.711 4.234 ( -0.000 0.000 1.952) 1.952 4.234 ( 0.000 -0.000 1.952) 1.952 4.279 ( 0.000 -0.000 -0.036) 0.036 4.279 ( 0.000 0.000 -0.036) 0.036 4.281 ( 0.000 -0.000 1.310) 1.310 4.314 ( 0.000 -0.000 0.053) 0.053 4.358 ( 0.000 0.000 4.340) 4.340 4.358 ( 0.000 0.000 4.340) 4.340 4.433 ( 0.000 0.000 -0.231) 0.231 4.433 ( 0.000 -0.000 -0.231) 0.231 4.496 ( 0.000 0.000 1.700) 1.700 4.527 ( 0.000 0.000 1.691) 1.691 4.574 ( 0.000 0.000 1.307) 1.307 4.574 ( 0.000 0.000 1.307) 1.307 4.596 ( 0.000 0.000 0.155) 0.155 4.596 ( 0.000 -0.000 0.155) 0.155 4.621 ( 0.000 0.000 0.618) 0.618 4.629 ( 0.000 -0.000 -0.531) 0.531 4.696 ( 0.000 0.000 0.953) 0.953 4.696 ( 0.000 0.000 0.953) 0.953 4.753 ( 0.000 -0.000 0.420) 0.420 4.764 ( 0.000 0.000 -2.064) 2.064 4.764 ( 0.000 -0.000 -2.064) 2.064 4.794 ( 0.000 0.000 -1.388) 1.388 4.856 ( 0.000 -0.000 3.798) 3.798 4.856 ( 0.000 0.000 3.798) 3.798 4.914 ( 0.000 0.000 3.826) 3.826 5.032 ( 0.000 -0.000 -4.808) 4.808 5.032 ( 0.000 -0.000 -4.808) 4.808 5.081 ( 0.000 0.000 -3.862) 3.862 5.172 ( 0.000 0.000 2.611) 2.611 5.172 ( 0.000 -0.000 2.611) 2.611 5.206 ( 0.000 0.000 0.675) 0.675 5.206 ( 0.000 -0.000 0.675) 0.675 5.214 ( 0.000 0.000 1.495) 1.495 5.229 ( 0.000 0.000 0.853) 0.853 5.623 ( 0.000 0.000 28.142) 28.142 5.623 ( 0.000 -0.000 28.142) 28.142 5.800 ( -0.000 0.000 1.686) 1.686 5.800 ( 0.000 -0.000 1.686) 1.686 5.892 ( 0.000 -0.000 1.157) 1.157 5.951 ( 0.000 -0.000 1.147) 1.147 5.951 ( -0.000 0.000 1.147) 1.147 5.959 ( 0.000 0.000 -1.581) 1.581 6.357 ( 0.000 -0.000 0.045) 0.045 6.363 ( 0.000 0.000 -5.446) 5.446 6.363 ( 0.000 0.000 -5.446) 5.446 6.421 ( 0.000 0.000 3.302) 3.302 6.421 ( 0.000 -0.000 3.302) 3.302 6.425 ( 0.000 0.000 -3.292) 3.292 6.815 ( 0.000 0.000 -12.386) 12.386 6.815 ( 0.000 0.000 -12.386) 12.386 6.816 ( 0.000 0.000 1.952) 1.952 6.992 ( 0.000 -0.000 -5.287) 5.287 7.263 ( 0.000 0.000 0.631) 0.631 7.263 ( -0.000 -0.000 0.631) 0.631 7.301 ( 0.000 0.000 -0.683) 0.683 7.301 ( 0.000 -0.000 -0.683) 0.683 7.329 ( 0.000 0.000 -0.379) 0.379 7.345 ( 0.000 -0.000 -2.238) 2.238 7.529 ( 0.000 -0.000 2.972) 2.972 7.529 ( 0.000 0.000 2.972) 2.972 7.587 ( 0.000 0.000 -0.422) 0.422 7.587 ( 0.000 0.000 -0.422) 0.422 7.593 ( 0.000 0.000 2.796) 2.796 7.666 ( 0.000 0.000 -1.311) 1.311 8.149 ( 0.000 -0.000 5.109) 5.109 8.149 ( 0.000 -0.000 5.109) 5.109 8.390 ( 0.000 0.000 4.167) 4.167 8.397 ( 0.000 0.000 -7.084) 7.084 8.397 ( -0.000 -0.000 -7.084) 7.084 8.600 ( 0.000 -0.000 -5.071) 5.071 8.755 ( 0.000 0.000 6.018) 6.018 8.755 ( 0.000 -0.000 6.018) 6.018 8.889 ( 0.000 0.000 -1.303) 1.303 8.889 ( 0.000 -0.000 -1.303) 1.303 8.918 ( 0.000 0.000 0.996) 0.996 8.947 ( 0.000 0.000 -0.351) 0.351 9.413 ( 0.000 0.000 1.643) 1.643 9.413 ( 0.000 -0.000 1.643) 1.643 9.489 ( 0.000 0.000 -2.107) 2.107 9.489 ( 0.000 -0.000 -2.107) 2.107 9.511 ( 0.000 -0.000 2.108) 2.108 9.597 ( 0.000 0.000 -1.961) 1.961 10.006 ( 0.000 0.000 2.720) 2.720 10.006 ( 0.000 -0.000 2.720) 2.720 10.096 ( 0.000 0.000 1.507) 1.507 10.106 ( 0.000 -0.000 -1.822) 1.822 10.106 ( -0.000 -0.000 -1.822) 1.822 10.181 ( 0.000 -0.000 -2.125) 2.125 10.389 ( 0.000 0.000 0.401) 0.401 10.389 ( 0.000 -0.000 0.401) 0.401 10.398 ( 0.000 0.000 -0.091) 0.091 10.398 ( 0.000 0.000 -0.091) 0.091 10.491 ( 0.000 -0.000 0.104) 0.104 10.503 ( 0.000 0.000 -0.523) 0.523 ======================= Grid point 20 (6/13) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.251 ( 9.650 2.107 3.157) 10.370 0.311 ( 6.882 5.241 1.472) 8.775 0.459 ( -2.504 -1.228 -1.231) 3.048 0.488 ( -1.917 0.628 2.764) 3.422 0.521 ( -0.233 -1.173 2.470) 2.744 0.572 ( -0.472 0.248 -0.658) 0.847 0.592 ( -0.670 -0.176 0.019) 0.693 0.601 ( 1.497 0.545 1.412) 2.129 0.628 ( 1.513 -0.042 -0.304) 1.544 0.658 ( 0.329 1.612 1.038) 1.946 0.692 ( -0.734 -1.639 0.537) 1.875 0.734 ( 1.518 1.597 11.418) 11.629 0.784 ( 1.076 -0.965 4.863) 5.073 0.808 ( -0.716 -0.309 4.369) 4.438 0.852 ( -1.162 -0.827 4.234) 4.468 0.871 ( -0.978 -1.837 8.619) 8.867 0.918 ( -0.533 0.757 0.240) 0.956 0.931 ( -1.365 -0.638 -1.968) 2.479 0.989 ( -0.290 -0.732 1.532) 1.722 1.014 ( 0.491 2.162 1.710) 2.800 1.081 ( -1.244 -0.748 -3.243) 3.553 1.114 ( -2.390 -0.360 0.047) 2.417 1.152 ( -0.534 -1.086 -0.901) 1.509 1.169 ( 0.133 -1.356 0.274) 1.390 1.173 ( -1.050 0.201 2.029) 2.294 1.190 ( -0.600 0.461 1.902) 2.047 1.228 ( -1.729 0.754 1.744) 2.569 1.247 ( -0.594 -0.593 0.506) 0.980 1.286 ( -1.124 0.399 0.104) 1.197 1.299 ( 0.016 -0.419 0.514) 0.663 1.311 ( -0.213 0.017 1.585) 1.599 1.328 ( 0.523 0.776 0.716) 1.178 1.343 ( -0.146 -1.182 -0.506) 1.294 1.373 ( 1.517 -1.380 -0.253) 2.066 1.385 ( 0.584 0.579 1.030) 1.318 1.399 ( -1.214 -0.700 0.482) 1.482 1.415 ( -0.740 0.877 1.488) 1.879 1.431 ( 0.400 -0.755 2.280) 2.435 1.464 ( 1.302 -1.235 0.264) 1.814 1.476 ( 0.681 1.510 0.328) 1.689 1.524 ( 1.915 0.331 0.024) 1.944 1.589 ( 0.292 2.037 0.719) 2.180 1.592 ( -0.111 -1.107 0.146) 1.123 1.630 ( 0.683 0.750 -1.711) 1.989 1.656 ( 0.070 0.998 -0.288) 1.041 1.692 ( 0.328 -0.011 1.301) 1.342 1.708 ( -0.356 -1.036 2.885) 3.086 1.763 ( -0.619 -0.032 -0.780) 0.997 1.803 ( 0.051 -0.089 -1.581) 1.585 1.822 ( 1.028 1.766 -0.905) 2.235 1.839 ( 0.456 -1.465 1.497) 2.144 1.878 ( -1.313 0.264 -1.045) 1.699 1.884 ( 0.046 -1.172 -1.044) 1.570 1.903 ( 0.815 0.992 -1.855) 2.256 1.932 ( -0.938 0.675 -0.292) 1.191 1.960 ( 0.927 -1.072 -1.532) 2.087 1.977 ( -0.265 0.644 0.187) 0.721 2.004 ( 0.531 0.183 -3.026) 3.077 2.018 ( 1.562 -0.004 -1.394) 2.094 2.047 ( 0.038 -0.638 -2.401) 2.485 2.052 ( -0.135 -0.839 -2.600) 2.735 2.073 ( 0.344 1.067 -1.970) 2.267 2.094 ( 0.486 0.103 0.899) 1.027 2.225 ( 0.457 0.777 -3.439) 3.556 2.236 ( 0.016 -0.318 -6.111) 6.119 2.255 ( -0.468 0.623 0.450) 0.900 2.265 ( 0.320 0.620 3.583) 3.650 2.286 ( -0.400 0.171 -4.314) 4.336 2.317 ( -0.862 -0.289 5.142) 5.222 2.359 ( -0.296 -0.746 0.324) 0.866 2.383 ( -0.455 1.201 1.081) 1.679 2.465 ( -1.364 -0.954 -1.093) 1.991 2.493 ( 0.074 -0.140 -1.648) 1.656 2.515 ( 0.303 -0.559 -1.816) 1.924 2.531 ( -0.129 -0.862 -3.576) 3.681 2.536 ( 0.225 -0.954 -4.838) 4.936 2.588 ( 0.289 1.182 -4.791) 4.943 2.676 ( -0.343 -0.554 -0.674) 0.938 2.706 ( -0.685 -0.156 -0.351) 0.785 2.721 ( 0.108 -0.082 1.171) 1.179 2.755 ( -1.126 0.235 -5.237) 5.362 2.764 ( -0.409 -0.022 -3.601) 3.625 2.819 ( -0.635 0.175 -3.604) 3.664 2.849 ( 1.650 -0.456 -3.006) 3.459 2.917 ( -0.352 0.666 5.073) 5.129 2.928 ( 0.250 0.010 5.106) 5.112 2.983 ( 0.051 0.394 5.136) 5.151 2.995 ( 0.060 0.153 4.036) 4.039 3.008 ( -0.275 0.603 2.153) 2.252 3.044 ( 1.371 -0.325 4.301) 4.526 3.080 ( 0.193 -0.245 5.707) 5.715 3.088 ( 0.159 0.405 4.906) 4.926 3.141 ( -0.368 -0.463 1.269) 1.400 3.148 ( -0.711 -0.254 2.322) 2.442 3.172 ( -1.826 -1.228 1.316) 2.563 3.183 ( 0.406 0.630 1.842) 1.988 3.231 ( 0.531 -0.451 1.184) 1.374 3.245 ( 0.399 0.394 -0.250) 0.614 3.268 ( -0.549 -0.012 0.132) 0.565 3.283 ( 0.614 -0.491 0.611) 0.995 3.293 ( -0.485 -0.084 -0.794) 0.934 3.298 ( -0.114 0.005 -0.153) 0.191 3.317 ( 0.422 0.256 0.046) 0.496 3.328 ( 0.340 0.253 -0.877) 0.974 3.344 ( -0.585 -0.296 2.267) 2.360 3.361 ( 0.352 0.240 1.721) 1.774 3.375 ( 0.636 0.426 2.085) 2.221 3.421 ( -0.264 0.057 1.365) 1.392 3.438 ( -0.092 0.091 2.256) 2.260 3.446 ( 0.060 0.019 1.771) 1.772 3.462 ( -0.507 -0.261 2.423) 2.490 3.513 ( 0.066 0.143 -4.432) 4.434 3.531 ( 0.348 0.085 -3.552) 3.570 3.558 ( -0.358 -0.503 -3.133) 3.193 3.586 ( 0.153 -0.192 -1.913) 1.928 3.596 ( 0.020 0.443 -1.809) 1.863 3.638 ( -0.640 0.054 -1.782) 1.894 3.664 ( 0.484 -0.010 -5.147) 5.169 3.670 ( 0.522 0.368 -4.842) 4.884 3.694 ( -0.167 -0.207 -3.549) 3.559 3.730 ( 0.169 0.132 2.080) 2.091 3.733 ( 0.244 0.204 2.063) 2.088 3.770 ( 0.063 -0.085 0.316) 0.333 3.772 ( 0.040 0.078 0.123) 0.151 3.798 ( -0.266 -0.243 1.615) 1.654 3.817 ( -0.193 -0.092 0.522) 0.564 3.864 ( 0.059 0.084 0.831) 0.838 3.871 ( 0.182 0.114 0.765) 0.795 3.892 ( 0.225 -0.318 -0.012) 0.389 3.897 ( -0.007 0.152 0.530) 0.551 3.902 ( 0.352 0.326 -0.080) 0.486 3.934 ( 0.024 -0.045 2.887) 2.887 3.937 ( 0.146 0.199 2.689) 2.700 3.963 ( -0.619 -0.335 0.238) 0.743 3.975 ( -0.700 -0.431 2.290) 2.433 3.991 ( -0.546 0.166 -0.218) 0.611 4.004 ( 0.443 -0.287 0.043) 0.530 4.009 ( 0.222 0.074 -0.292) 0.375 4.234 ( 0.182 0.113 1.931) 1.942 4.240 ( 0.219 0.091 1.999) 2.013 4.274 ( -0.229 -0.175 0.999) 1.040 4.281 ( 0.162 0.147 0.036) 0.222 4.286 ( 0.354 -0.014 0.231) 0.423 4.309 ( -0.309 -0.161 0.104) 0.364 4.359 ( 0.256 -0.138 4.157) 4.167 4.366 ( 0.548 0.313 4.002) 4.052 4.431 ( -0.061 0.008 -0.192) 0.202 4.433 ( -0.015 -0.021 -0.155) 0.157 4.499 ( 0.179 0.139 1.677) 1.692 4.513 ( -0.902 -0.516 3.527) 3.677 4.570 ( -0.232 -0.189 1.409) 1.441 4.576 ( -0.076 0.182 1.359) 1.373 4.596 ( 0.034 0.034 0.128) 0.137 4.597 ( 0.039 0.023 0.117) 0.126 4.623 ( -0.482 -0.130 -0.073) 0.505 4.623 ( 0.117 0.057 0.382) 0.404 4.697 ( 0.053 0.004 0.934) 0.936 4.697 ( 0.060 0.012 0.965) 0.967 4.748 ( -0.343 -0.098 0.575) 0.676 4.764 ( 0.059 -0.026 -1.971) 1.972 4.765 ( 0.088 0.053 -2.144) 2.146 4.793 ( -0.078 -0.100 -1.398) 1.403 4.858 ( 0.088 0.255 3.797) 3.807 4.863 ( 0.446 0.111 3.834) 3.861 4.908 ( -0.419 -0.313 3.761) 3.797 5.033 ( 0.235 -0.089 -4.765) 4.772 5.039 ( 0.380 0.273 -4.665) 4.688 5.075 ( -0.457 -0.201 -3.949) 3.981 5.171 ( -0.016 0.106 2.600) 2.602 5.176 ( 0.272 0.088 2.630) 2.646 5.204 ( -0.294 -0.288 1.247) 1.313 5.207 ( -0.159 0.079 0.912) 0.929 5.210 ( 0.164 0.020 1.014) 1.028 5.225 ( -0.264 -0.148 0.818) 0.872 5.637 ( 0.994 0.627 28.751) 28.775 5.661 ( 3.229 1.869 28.924) 29.163 5.803 ( 0.143 0.109 1.747) 1.757 5.807 ( 0.512 0.291 1.653) 1.755 5.881 ( -0.746 -0.415 1.224) 1.493 5.930 ( -1.869 -1.097 0.907) 2.349 5.954 ( 0.275 -0.042 1.752) 1.774 5.969 ( 0.498 0.485 1.650) 1.790 6.216 ( -10.983 -6.275 16.304) 20.636 6.364 ( 0.184 -0.093 -5.259) 5.263 6.370 ( -0.078 0.225 -5.094) 5.099 6.423 ( 0.026 -0.055 -2.018) 2.019 6.428 ( 0.144 0.399 1.734) 1.785 6.443 ( 1.388 0.398 2.901) 3.240 6.607 ( -9.260 -5.290 13.565) 17.255 6.826 ( 0.599 0.504 -12.117) 12.143 6.842 ( 1.926 0.891 -11.425) 11.620 6.967 ( -1.939 -1.134 -6.563) 6.936 7.266 ( 0.183 0.297 0.422) 0.547 7.272 ( 0.625 0.272 0.297) 0.743 7.302 ( 0.080 0.029 -0.679) 0.684 7.303 ( 0.183 0.088 -0.663) 0.694 7.324 ( -0.319 -0.176 -0.495) 0.615 7.330 ( -1.093 -0.642 -1.793) 2.195 7.530 ( 0.041 0.212 2.906) 2.914 7.535 ( 0.423 0.186 3.022) 3.057 7.582 ( -0.656 -0.443 2.419) 2.545 7.587 ( 0.090 -0.122 -0.228) 0.274 7.592 ( 0.229 0.125 -0.010) 0.261 7.632 ( -1.539 -0.761 0.821) 1.903 8.162 ( 0.702 0.523 4.881) 4.959 8.175 ( 2.019 1.051 4.264) 4.834 8.327 ( -3.180 -1.842 1.494) 3.967 8.408 ( 0.699 0.482 -7.067) 7.118 8.437 ( 1.684 0.882 -4.074) 4.495 8.556 ( -2.766 -1.669 -3.798) 4.987 8.760 ( 0.297 0.219 5.890) 5.902 8.767 ( 0.870 0.585 5.792) 5.886 8.868 ( -2.624 -1.442 5.053) 5.873 8.890 ( 0.036 0.074 -1.167) 1.170 8.892 ( 0.272 0.081 -1.101) 1.137 8.942 ( -0.267 -0.235 -0.586) 0.685 9.417 ( 0.275 0.163 1.658) 1.689 9.423 ( 0.831 0.439 1.554) 1.816 9.482 ( -0.672 -0.522 -0.196) 0.873 9.497 ( 0.349 0.458 -2.411) 2.478 9.510 ( 0.281 0.089 0.131) 0.323 9.568 ( -1.631 -0.972 -0.807) 2.063 10.012 ( 0.299 0.490 2.600) 2.663 10.023 ( 1.018 0.378 1.795) 2.098 10.079 ( -0.948 -0.600 1.961) 2.259 10.113 ( 0.382 0.204 -1.901) 1.950 10.116 ( 0.640 0.388 -2.069) 2.200 10.169 ( -0.891 -0.499 -2.089) 2.325 10.391 ( 0.201 -0.145 0.452) 0.515 10.394 ( 0.196 -0.114 0.236) 0.327 10.403 ( 0.358 0.305 -0.190) 0.507 10.407 ( 0.576 0.538 -0.597) 0.989 10.480 ( -1.356 -0.569 0.613) 1.593 10.484 ( -0.484 -0.286 0.009) 0.563 ======================= Grid point 21 (7/13) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-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 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 0.089 -0.154 -1.515) 1.526 0.401 ( -0.161 0.279 -4.513) 4.525 0.446 ( -0.587 1.017 3.164) 3.375 0.484 ( -0.218 0.377 -0.702) 0.826 0.494 ( -1.307 2.264 1.732) 3.136 0.530 ( 0.276 -0.478 1.058) 1.193 0.587 ( 1.206 -2.088 -0.655) 2.498 0.593 ( 0.876 -1.517 4.421) 4.756 0.659 ( 0.074 -0.128 0.479) 0.501 0.692 ( 0.623 -1.078 -1.867) 2.244 0.698 ( 0.156 -0.270 -0.999) 1.047 0.728 ( 0.174 -0.302 4.786) 4.799 0.772 ( 0.320 -0.554 8.799) 8.822 0.802 ( 0.330 -0.572 3.990) 4.044 0.832 ( 0.696 -1.205 12.570) 12.647 0.887 ( -0.752 1.304 7.767) 7.911 0.893 ( -0.748 1.295 -2.007) 2.503 0.911 ( 0.613 -1.062 -1.192) 1.710 0.989 ( -0.905 1.567 0.887) 2.015 1.028 ( -0.611 1.057 2.879) 3.127 1.078 ( -0.845 1.464 -2.002) 2.620 1.084 ( -0.234 0.405 -0.517) 0.697 1.131 ( 0.348 -0.602 -1.231) 1.413 1.151 ( 0.649 -1.125 0.157) 1.308 1.168 ( -0.043 0.074 1.721) 1.723 1.186 ( -0.836 1.449 0.603) 1.778 1.211 ( -0.310 0.537 1.401) 1.532 1.236 ( -0.502 0.869 0.585) 1.162 1.284 ( -0.276 0.478 0.064) 0.556 1.288 ( 0.135 -0.233 0.299) 0.402 1.312 ( 0.824 -1.427 1.526) 2.245 1.337 ( -0.276 0.478 0.528) 0.763 1.351 ( 0.239 -0.415 -0.418) 0.635 1.356 ( -0.032 0.056 1.573) 1.574 1.384 ( 0.329 -0.569 -0.251) 0.704 1.384 ( 0.287 -0.498 1.618) 1.718 1.408 ( -0.508 0.880 2.206) 2.429 1.455 ( 0.745 -1.290 3.169) 3.501 1.462 ( 0.259 -0.449 -0.123) 0.532 1.515 ( 0.068 -0.117 3.129) 3.132 1.551 ( 1.102 -1.909 0.965) 2.406 1.580 ( 0.645 -1.117 0.494) 1.381 1.592 ( -1.371 2.374 0.711) 2.832 1.632 ( -0.686 1.188 -1.981) 2.410 1.638 ( -0.929 1.609 1.076) 2.147 1.711 ( 1.371 -2.374 3.562) 4.495 1.722 ( 0.185 -0.320 -1.059) 1.121 1.767 ( -0.319 0.552 -2.077) 2.173 1.795 ( 0.681 -1.180 -0.904) 1.635 1.812 ( -0.453 0.784 -1.234) 1.530 1.829 ( -0.022 0.038 -1.175) 1.176 1.864 ( 0.288 -0.498 -1.007) 1.159 1.883 ( -0.308 0.533 -3.487) 3.541 1.926 ( -0.813 1.409 -2.769) 3.211 1.945 ( -0.979 1.695 0.667) 2.068 1.956 ( 0.982 -1.701 -1.271) 2.339 1.989 ( 0.272 -0.471 -1.493) 1.589 2.001 ( 0.693 -1.200 -0.057) 1.386 2.029 ( 0.399 -0.692 -3.983) 4.062 2.041 ( 0.210 -0.363 -3.701) 3.725 2.070 ( 0.100 -0.172 -1.918) 1.928 2.071 ( 0.244 -0.423 -1.694) 1.763 2.105 ( 0.315 -0.546 0.844) 1.054 2.228 ( -0.419 0.726 -3.850) 3.940 2.241 ( -0.202 0.350 -4.388) 4.407 2.259 ( -0.606 1.050 3.277) 3.494 2.276 ( -0.586 1.015 -5.063) 5.197 2.283 ( -0.511 0.885 0.439) 1.112 2.299 ( 0.014 -0.024 5.269) 5.269 2.349 ( -0.310 0.538 0.559) 0.836 2.380 ( -0.433 0.750 1.106) 1.405 2.440 ( -0.281 0.487 1.106) 1.241 2.493 ( 0.595 -1.030 -1.437) 1.865 2.514 ( 1.240 -2.148 -4.065) 4.762 2.520 ( 0.559 -0.968 -2.278) 2.538 2.541 ( 0.303 -0.524 -3.692) 3.741 2.598 ( -0.433 0.750 -5.962) 6.024 2.673 ( -0.002 0.003 -1.715) 1.715 2.683 ( -0.095 0.164 -1.318) 1.332 2.720 ( 0.119 -0.206 0.636) 0.679 2.749 ( -0.579 1.003 -4.141) 4.300 2.772 ( -0.370 0.641 -2.710) 2.810 2.809 ( -0.245 0.425 -3.360) 3.396 2.861 ( 0.688 -1.192 -1.930) 2.371 2.916 ( -0.218 0.378 6.602) 6.617 2.928 ( -0.148 0.256 3.198) 3.212 2.991 ( -0.373 0.647 2.901) 2.995 2.993 ( -0.104 0.179 4.019) 4.024 3.010 ( -0.295 0.510 3.175) 3.229 3.061 ( 0.678 -1.175 4.106) 4.324 3.085 ( 0.051 -0.088 6.297) 6.297 3.102 ( -0.164 0.284 5.548) 5.558 3.112 ( 0.108 -0.187 3.628) 3.635 3.142 ( 0.115 -0.200 1.207) 1.229 3.144 ( 0.095 -0.165 1.905) 1.914 3.189 ( -0.205 0.355 2.238) 2.275 3.236 ( 0.285 -0.493 0.524) 0.773 3.254 ( 0.304 -0.527 0.201) 0.641 3.258 ( -0.148 0.256 -1.462) 1.492 3.288 ( 0.112 -0.194 -0.455) 0.507 3.290 ( -0.017 0.029 0.004) 0.033 3.294 ( 0.206 -0.357 0.955) 1.040 3.328 ( -0.116 0.201 1.426) 1.444 3.330 ( -0.057 0.098 0.511) 0.524 3.334 ( -0.122 0.211 -0.014) 0.244 3.372 ( 0.139 -0.241 1.305) 1.335 3.379 ( 0.007 -0.012 1.888) 1.888 3.426 ( -0.313 0.542 0.799) 1.015 3.435 ( -0.096 0.167 2.517) 2.524 3.448 ( 0.027 -0.047 3.004) 3.005 3.449 ( -0.082 0.141 1.840) 1.847 3.519 ( -0.088 0.153 -4.518) 4.522 3.530 ( -0.013 0.023 -3.363) 3.363 3.552 ( 0.392 -0.679 -3.394) 3.484 3.589 ( 0.033 -0.057 -2.048) 2.049 3.595 ( -0.034 0.058 -2.194) 2.195 3.633 ( -0.490 0.849 -1.205) 1.554 3.669 ( 0.087 -0.151 -4.999) 5.002 3.684 ( 0.034 -0.059 -4.584) 4.584 3.684 ( 0.130 -0.226 -3.411) 3.421 3.732 ( -0.004 0.007 1.966) 1.966 3.738 ( -0.032 0.055 2.118) 2.119 3.771 ( 0.044 -0.075 0.409) 0.418 3.773 ( 0.005 -0.009 0.391) 0.391 3.794 ( 0.072 -0.125 1.464) 1.471 3.814 ( -0.027 0.046 0.429) 0.433 3.867 ( -0.066 0.114 0.771) 0.782 3.871 ( 0.024 -0.042 1.259) 1.260 3.894 ( 0.292 -0.506 0.076) 0.589 3.898 ( -0.086 0.149 0.123) 0.212 3.910 ( -0.038 0.066 0.374) 0.381 3.934 ( -0.040 0.070 2.977) 2.978 3.940 ( -0.058 0.101 2.551) 2.553 3.951 ( -0.007 0.013 -0.316) 0.317 3.963 ( 0.053 -0.091 2.858) 2.860 3.987 ( -0.234 0.406 -0.108) 0.481 4.007 ( 0.190 -0.329 0.208) 0.434 4.011 ( 0.129 -0.223 -0.364) 0.446 4.239 ( -0.016 0.027 1.890) 1.890 4.242 ( 0.016 -0.028 2.131) 2.131 4.270 ( 0.038 -0.065 1.180) 1.182 4.286 ( 0.109 -0.189 -0.068) 0.228 4.288 ( 0.066 -0.114 0.193) 0.234 4.304 ( -0.049 0.085 0.033) 0.103 4.361 ( 0.160 -0.277 3.934) 3.947 4.375 ( 0.173 -0.299 3.647) 3.663 4.431 ( -0.032 0.055 0.037) 0.073 4.432 ( -0.014 0.025 -0.325) 0.326 4.498 ( -0.059 0.102 5.619) 5.620 4.502 ( -0.031 0.053 1.660) 1.661 4.566 ( -0.049 0.086 1.468) 1.471 4.575 ( -0.083 0.144 1.505) 1.514 4.597 ( 0.003 -0.006 0.247) 0.247 4.598 ( -0.002 0.003 -0.070) 0.070 4.616 ( -0.140 0.243 0.219) 0.356 4.625 ( 0.004 -0.006 0.204) 0.204 4.698 ( 0.023 -0.039 0.951) 0.952 4.698 ( 0.020 -0.035 0.942) 0.943 4.743 ( -0.081 0.140 0.670) 0.689 4.764 ( 0.033 -0.057 -2.005) 2.006 4.767 ( 0.013 -0.023 -2.136) 2.137 4.791 ( 0.045 -0.077 -1.397) 1.400 4.861 ( -0.060 0.104 3.778) 3.780 4.870 ( -0.027 0.047 3.950) 3.951 4.900 ( 0.101 -0.175 3.643) 3.648 5.036 ( 0.112 -0.194 -4.708) 4.713 5.047 ( 0.112 -0.194 -4.492) 4.498 5.066 ( -0.130 0.225 -4.068) 4.076 5.171 ( -0.053 0.091 2.608) 2.610 5.183 ( -0.061 0.106 2.531) 2.533 5.193 ( 0.123 -0.213 2.226) 2.240 5.207 ( -0.050 0.086 0.590) 0.599 5.215 ( 0.003 -0.005 0.794) 0.794 5.219 ( 0.013 -0.022 0.799) 0.799 5.651 ( -0.025 0.044 29.131) 29.131 5.788 ( -0.076 0.132 17.062) 17.062 5.797 ( -0.244 0.422 18.575) 18.581 5.811 ( 0.281 -0.487 6.748) 6.771 5.830 ( 0.022 -0.037 10.323) 10.323 5.868 ( -0.009 0.015 1.420) 1.420 5.957 ( 0.032 -0.056 2.361) 2.362 5.988 ( 0.042 -0.072 10.787) 10.787 6.025 ( -0.132 0.229 8.898) 8.902 6.367 ( -0.072 0.124 -5.378) 5.380 6.368 ( -0.025 0.044 -4.443) 4.443 6.422 ( 0.174 -0.301 -4.034) 4.049 6.432 ( -0.108 0.187 3.405) 3.411 6.483 ( -0.163 0.284 7.556) 7.563 6.485 ( 0.201 -0.349 3.699) 3.720 6.836 ( 0.002 -0.004 -11.901) 11.901 6.904 ( -0.109 0.189 -10.307) 10.309 6.905 ( 0.152 -0.263 -8.533) 8.539 7.270 ( -0.077 0.133 0.224) 0.271 7.287 ( -0.053 0.092 -0.645) 0.653 7.303 ( 0.105 -0.183 -0.613) 0.648 7.305 ( -0.017 0.029 -0.737) 0.738 7.309 ( 0.002 -0.004 -0.646) 0.646 7.319 ( -0.005 0.009 -0.584) 0.584 7.532 ( -0.084 0.145 2.945) 2.949 7.543 ( -0.093 0.161 2.967) 2.973 7.568 ( 0.143 -0.248 2.714) 2.729 7.587 ( 0.112 -0.194 -0.304) 0.377 7.596 ( 0.106 -0.183 0.326) 0.389 7.614 ( -0.185 0.321 0.360) 0.517 8.172 ( -0.024 0.041 4.690) 4.690 8.231 ( -0.014 0.023 3.798) 3.798 8.256 ( 0.038 -0.066 2.682) 2.683 8.419 ( -0.029 0.050 -6.815) 6.815 8.479 ( 0.025 -0.044 -4.694) 4.695 8.497 ( 0.056 -0.097 -4.004) 4.005 8.765 ( -0.048 0.083 5.796) 5.797 8.788 ( -0.069 0.120 5.390) 5.392 8.826 ( 0.003 -0.005 6.404) 6.404 8.891 ( -0.026 0.045 -1.181) 1.182 8.897 ( -0.014 0.024 -0.823) 0.824 8.937 ( 0.086 -0.149 -0.905) 0.921 9.421 ( 0.004 -0.006 1.669) 1.669 9.444 ( 0.020 -0.035 1.480) 1.481 9.461 ( 0.036 -0.063 1.066) 1.069 9.503 ( -0.089 0.154 -2.234) 2.241 9.525 ( -0.012 0.020 -1.445) 1.446 9.537 ( 0.052 -0.090 -0.724) 0.731 10.020 ( -0.109 0.189 2.335) 2.345 10.039 ( -0.122 0.212 2.370) 2.383 10.061 ( 0.202 -0.351 1.567) 1.618 10.117 ( -0.008 0.014 -2.010) 2.010 10.135 ( -0.006 0.011 -1.884) 1.884 10.148 ( -0.013 0.022 -2.115) 2.115 10.392 ( 0.103 -0.178 0.696) 0.726 10.394 ( 0.180 -0.311 0.182) 0.403 10.411 ( -0.074 0.129 -0.251) 0.292 10.418 ( 0.007 -0.012 -0.954) 0.954 10.461 ( -0.240 0.416 0.811) 0.943 10.475 ( 0.012 -0.020 -0.099) 0.102 ======================= Grid point 25 (8/13) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-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 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( 3.259 5.645 0.384) 6.529 0.401 ( 1.095 1.896 -3.574) 4.191 0.454 ( 1.249 2.164 -0.405) 2.531 0.503 ( 1.064 1.842 2.980) 3.662 0.515 ( -0.084 -0.145 1.018) 1.031 0.559 ( -0.592 -1.025 0.822) 1.441 0.566 ( -0.603 -1.044 -2.102) 2.424 0.606 ( -1.386 -2.400 -0.352) 2.794 0.613 ( -1.022 -1.770 2.403) 3.154 0.681 ( 0.258 0.447 -0.054) 0.519 0.685 ( 0.548 0.948 0.064) 1.097 0.708 ( -0.256 -0.444 6.301) 6.322 0.786 ( -1.226 -2.124 7.712) 8.093 0.788 ( -0.295 -0.511 7.861) 7.883 0.818 ( -1.422 -2.463 8.440) 8.906 0.874 ( 0.975 1.688 4.631) 5.025 0.897 ( -0.550 -0.952 1.401) 1.781 0.916 ( -0.678 -1.174 -3.116) 3.398 1.000 ( 2.019 3.497 2.338) 4.666 1.079 ( 1.407 2.436 2.927) 4.060 1.079 ( 0.090 0.156 -3.836) 3.841 1.103 ( -0.363 -0.629 0.208) 0.756 1.121 ( -1.023 -1.772 0.292) 2.067 1.132 ( -0.349 -0.604 -0.421) 0.815 1.177 ( -0.217 -0.375 0.636) 0.770 1.199 ( -0.010 -0.017 1.520) 1.520 1.226 ( -0.346 -0.599 1.071) 1.275 1.244 ( -0.208 -0.361 1.256) 1.324 1.276 ( -0.307 -0.532 0.103) 0.623 1.288 ( -0.265 -0.460 0.849) 1.002 1.309 ( -0.048 -0.084 -0.233) 0.252 1.323 ( -0.034 -0.058 -0.569) 0.573 1.335 ( -0.808 -1.400 -0.895) 1.848 1.342 ( 0.161 0.280 1.840) 1.868 1.388 ( 0.008 0.014 1.648) 1.648 1.408 ( 0.439 0.761 2.240) 2.406 1.411 ( -0.865 -1.498 2.520) 3.057 1.463 ( 0.998 1.729 3.082) 3.672 1.463 ( 1.301 2.253 1.101) 2.825 1.502 ( 0.031 0.054 2.448) 2.448 1.517 ( 0.732 1.269 -1.260) 1.933 1.571 ( -0.758 -1.313 0.742) 1.687 1.607 ( -1.451 -2.513 4.451) 5.313 1.657 ( 1.017 1.762 -2.541) 3.255 1.666 ( 0.681 1.179 -1.127) 1.768 1.688 ( 0.358 0.619 0.479) 0.861 1.713 ( 0.462 0.801 0.273) 0.964 1.744 ( -1.034 -1.792 0.735) 2.196 1.759 ( -1.615 -2.798 -0.496) 3.268 1.818 ( -0.374 -0.648 -1.790) 1.940 1.834 ( -0.651 -1.128 -1.528) 2.008 1.879 ( 1.069 1.852 -4.470) 4.955 1.909 ( 0.136 0.235 -3.705) 3.715 1.914 ( -0.061 -0.105 -2.964) 2.967 1.957 ( 1.186 2.054 2.624) 3.537 1.963 ( 0.802 1.390 -2.136) 2.672 1.989 ( 0.148 0.257 0.145) 0.331 1.997 ( -0.431 -0.746 0.654) 1.081 2.020 ( 0.068 0.117 -1.719) 1.725 2.032 ( -0.148 -0.256 -4.653) 4.662 2.045 ( 0.481 0.834 -1.516) 1.796 2.079 ( -0.676 -1.170 -0.972) 1.664 2.087 ( -0.576 -0.998 -1.502) 1.893 2.237 ( 0.415 0.719 -5.586) 5.647 2.244 ( 0.269 0.466 -5.169) 5.197 2.275 ( 0.441 0.763 4.582) 4.666 2.280 ( 0.373 0.646 -4.076) 4.144 2.293 ( 0.241 0.417 2.431) 2.478 2.306 ( -0.387 -0.670 4.761) 4.824 2.363 ( 0.795 1.378 0.337) 1.626 2.401 ( -0.038 -0.066 1.566) 1.568 2.443 ( -0.664 -1.149 0.413) 1.390 2.478 ( -0.565 -0.979 -4.369) 4.513 2.482 ( -0.680 -1.177 -1.435) 1.977 2.514 ( -0.229 -0.397 -2.881) 2.917 2.522 ( -0.314 -0.543 -3.203) 3.264 2.607 ( 0.233 0.403 -7.035) 7.051 2.670 ( 0.046 0.079 -1.733) 1.736 2.697 ( -0.440 -0.763 -1.019) 1.347 2.704 ( -0.242 -0.420 -0.357) 0.602 2.768 ( 0.526 0.910 -3.542) 3.694 2.785 ( 0.695 1.204 -2.036) 2.465 2.804 ( -0.711 -1.231 -3.350) 3.639 2.853 ( 0.311 0.538 -2.914) 2.980 2.923 ( -0.142 -0.247 5.856) 5.863 2.924 ( -0.087 -0.151 5.277) 5.280 2.997 ( 0.355 0.614 4.852) 4.903 3.008 ( 0.517 0.896 3.053) 3.223 3.022 ( 0.100 0.174 1.232) 1.248 3.033 ( -0.150 -0.260 4.516) 4.526 3.083 ( 0.364 0.631 6.949) 6.988 3.095 ( 0.159 0.275 4.933) 4.944 3.123 ( -1.185 -2.053 4.558) 5.138 3.136 ( 0.007 0.013 0.582) 0.583 3.143 ( -0.392 -0.678 0.796) 1.117 3.198 ( 0.277 0.479 3.053) 3.103 3.227 ( 0.164 0.283 0.659) 0.735 3.244 ( -0.373 -0.646 0.210) 0.775 3.261 ( -0.121 -0.210 -2.093) 2.107 3.283 ( 0.089 0.155 -0.762) 0.782 3.290 ( 0.035 0.060 0.679) 0.683 3.296 ( -0.117 -0.203 1.585) 1.602 3.327 ( 0.281 0.487 0.735) 0.925 3.332 ( 0.051 0.088 -0.727) 0.734 3.337 ( -0.189 -0.327 1.498) 1.545 3.368 ( 0.273 0.474 1.120) 1.246 3.379 ( -0.131 -0.227 1.269) 1.295 3.430 ( 0.367 0.635 1.091) 1.315 3.438 ( 0.011 0.018 3.663) 3.663 3.447 ( -0.044 -0.076 1.889) 1.891 3.453 ( -0.247 -0.427 2.146) 2.202 3.521 ( 0.359 0.622 -4.238) 4.299 3.531 ( -0.050 -0.087 -3.379) 3.380 3.542 ( -0.469 -0.813 -3.748) 3.864 3.587 ( 0.188 0.325 -1.890) 1.927 3.597 ( -0.187 -0.324 -1.955) 1.991 3.645 ( 0.273 0.474 -0.847) 1.008 3.669 ( 0.218 0.377 -4.684) 4.704 3.676 ( 0.091 0.157 -4.646) 4.650 3.685 ( -0.323 -0.560 -4.027) 4.079 3.734 ( 0.087 0.151 1.872) 1.880 3.737 ( 0.028 0.048 1.983) 1.984 3.770 ( 0.067 0.117 0.576) 0.592 3.773 ( -0.019 -0.033 0.429) 0.430 3.793 ( -0.106 -0.184 1.207) 1.225 3.815 ( -0.044 -0.077 0.587) 0.594 3.868 ( 0.209 0.362 0.929) 1.019 3.874 ( 0.016 0.028 0.622) 0.623 3.884 ( -0.199 -0.344 0.428) 0.584 3.902 ( 0.142 0.246 0.423) 0.509 3.907 ( 0.071 0.123 0.180) 0.229 3.936 ( 0.143 0.248 3.072) 3.086 3.941 ( 0.034 0.059 2.866) 2.867 3.951 ( -0.338 -0.585 -0.439) 0.805 3.963 ( -0.272 -0.472 2.757) 2.810 3.996 ( 0.013 0.023 0.364) 0.365 4.000 ( 0.094 0.163 -0.350) 0.397 4.007 ( -0.126 -0.217 -0.418) 0.487 4.239 ( 0.144 0.250 2.200) 2.219 4.241 ( 0.006 0.011 2.102) 2.102 4.269 ( -0.161 -0.279 1.141) 1.186 4.284 ( 0.108 0.188 -0.011) 0.217 4.287 ( 0.017 0.029 0.085) 0.091 4.305 ( -0.055 -0.096 -0.027) 0.114 4.360 ( 0.103 0.179 4.047) 4.052 4.368 ( -0.093 -0.162 3.845) 3.849 4.432 ( 0.040 0.070 -0.209) 0.224 4.433 ( -0.020 -0.034 -0.025) 0.046 4.500 ( -0.282 -0.488 5.188) 5.218 4.502 ( 0.085 0.147 1.735) 1.744 4.569 ( 0.064 0.110 1.383) 1.389 4.575 ( -0.110 -0.191 1.306) 1.325 4.597 ( 0.040 0.069 0.248) 0.260 4.598 ( 0.007 0.012 0.097) 0.099 4.620 ( -0.054 -0.094 0.225) 0.249 4.625 ( 0.027 0.047 0.173) 0.182 4.697 ( 0.003 0.006 0.914) 0.914 4.697 ( -0.004 -0.007 0.938) 0.938 4.745 ( -0.044 -0.077 0.644) 0.650 4.764 ( 0.033 0.058 -1.909) 1.910 4.766 ( -0.004 -0.006 -2.071) 2.071 4.790 ( -0.060 -0.104 -1.494) 1.499 4.865 ( 0.123 0.213 3.920) 3.927 4.867 ( 0.181 0.314 3.964) 3.980 4.898 ( -0.284 -0.492 3.619) 3.663 5.035 ( 0.135 0.234 -4.666) 4.674 5.042 ( -0.016 -0.028 -4.537) 4.537 5.069 ( -0.126 -0.218 -4.026) 4.034 5.176 ( 0.209 0.362 2.548) 2.582 5.178 ( 0.106 0.184 2.567) 2.575 5.192 ( -0.419 -0.726 2.170) 2.327 5.211 ( 0.135 0.233 0.723) 0.771 5.211 ( 0.089 0.154 0.758) 0.778 5.220 ( -0.208 -0.361 0.775) 0.880 5.689 ( 1.837 3.182 28.787) 29.021 5.707 ( 1.887 3.268 29.575) 29.815 5.807 ( 0.076 0.132 2.412) 2.417 5.814 ( 0.129 0.223 1.470) 1.492 5.854 ( -3.921 -6.792 17.200) 18.904 5.869 ( -0.311 -0.539 1.417) 1.547 5.960 ( 0.326 0.564 3.361) 3.423 5.977 ( 0.054 0.094 5.341) 5.342 6.044 ( -3.037 -5.260 14.558) 15.774 6.367 ( 0.165 0.286 -4.712) 4.724 6.371 ( -0.026 -0.045 -4.813) 4.813 6.417 ( -0.158 -0.274 -4.314) 4.325 6.449 ( 0.612 1.060 4.835) 4.988 6.453 ( 0.505 0.875 2.600) 2.789 6.503 ( -1.989 -3.445 7.482) 8.474 6.856 ( 0.889 1.540 -10.677) 10.824 6.865 ( 0.901 1.561 -11.253) 11.396 6.923 ( -1.614 -2.795 -8.835) 9.406 7.278 ( 0.374 0.648 -0.053) 0.750 7.279 ( 0.244 0.423 -0.070) 0.494 7.301 ( -0.270 -0.468 -0.707) 0.890 7.306 ( 0.099 0.171 -0.668) 0.696 7.310 ( -0.385 -0.668 -1.012) 1.272 7.319 ( -0.148 -0.257 -0.502) 0.583 7.538 ( 0.160 0.277 3.085) 3.102 7.540 ( 0.214 0.371 2.949) 2.980 7.566 ( -0.434 -0.751 2.599) 2.740 7.587 ( 0.066 0.114 -0.183) 0.225 7.592 ( -0.092 -0.159 0.074) 0.198 7.619 ( -0.164 -0.284 0.487) 0.587 8.192 ( 0.821 1.422 4.969) 5.233 8.199 ( 1.023 1.772 3.444) 4.006 8.266 ( -1.959 -3.394 2.668) 4.741 8.431 ( 0.646 1.119 -7.071) 7.188 8.459 ( 0.738 1.279 -4.304) 4.550 8.505 ( -1.478 -2.560 -3.991) 4.966 8.772 ( 0.380 0.659 5.549) 5.601 8.780 ( 0.351 0.609 5.606) 5.650 8.829 ( -0.927 -1.605 6.354) 6.619 8.894 ( 0.077 0.133 -1.045) 1.056 8.895 ( 0.093 0.162 -0.954) 0.972 8.935 ( -0.178 -0.308 -0.947) 1.012 9.425 ( 0.203 0.352 1.662) 1.711 9.437 ( 0.507 0.879 1.454) 1.773 9.463 ( -0.668 -1.157 1.004) 1.671 9.510 ( 0.322 0.558 -2.657) 2.734 9.516 ( 0.314 0.543 -0.748) 0.976 9.540 ( -0.784 -1.357 -0.911) 1.813 10.027 ( 0.391 0.677 2.502) 2.621 10.034 ( 0.293 0.507 1.920) 2.007 10.060 ( -0.585 -1.014 1.895) 2.228 10.124 ( 0.249 0.432 -2.143) 2.200 10.125 ( 0.380 0.658 -1.870) 2.019 10.151 ( -0.611 -1.058 -2.019) 2.360 10.390 ( 0.023 0.040 0.423) 0.426 10.391 ( -0.046 -0.079 0.550) 0.558 10.412 ( 0.225 0.390 -0.393) 0.598 10.416 ( 0.106 0.184 -0.822) 0.849 10.468 ( -0.212 -0.368 0.708) 0.826 10.475 ( -0.204 -0.353 -0.122) 0.426 ======================= Grid point 33 (9/13) ======================= q-point: (-0.25 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-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 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( -1.507 2.611 2.886) 4.174 0.405 ( -0.908 1.572 -4.546) 4.895 0.426 ( 0.895 -1.550 0.873) 1.991 0.451 ( -1.426 2.470 -0.005) 2.852 0.500 ( 0.841 -1.456 -0.832) 1.876 0.551 ( 0.586 -1.015 1.345) 1.785 0.610 ( -0.952 1.650 1.914) 2.700 0.651 ( 0.082 -0.142 1.640) 1.648 0.656 ( -1.538 2.665 1.645) 3.489 0.676 ( -1.309 2.267 -1.427) 2.982 0.692 ( 0.010 -0.017 -1.348) 1.348 0.725 ( 0.331 -0.574 4.852) 4.897 0.794 ( 0.716 -1.239 6.730) 6.880 0.814 ( -0.479 0.829 4.193) 4.301 0.843 ( -0.317 0.549 10.643) 10.662 0.851 ( 1.443 -2.500 11.698) 12.049 0.869 ( 1.772 -3.069 -1.558) 3.871 0.925 ( -0.344 0.595 -0.821) 1.071 0.980 ( -0.111 0.193 2.248) 2.259 1.009 ( 0.008 -0.013 -2.880) 2.880 1.064 ( 0.577 -1.000 0.255) 1.183 1.085 ( 0.400 -0.693 -1.058) 1.327 1.140 ( 0.297 -0.514 0.411) 0.722 1.152 ( 0.637 -1.102 2.141) 2.491 1.166 ( 0.093 -0.161 -1.112) 1.128 1.188 ( -0.274 0.474 0.393) 0.674 1.196 ( 0.311 -0.539 -0.177) 0.648 1.228 ( 0.842 -1.459 0.104) 1.688 1.276 ( -0.283 0.490 0.877) 1.044 1.294 ( 0.326 -0.564 1.524) 1.657 1.323 ( -0.387 0.671 2.148) 2.283 1.326 ( 0.138 -0.238 1.282) 1.311 1.349 ( 0.410 -0.710 1.532) 1.737 1.349 ( -0.009 0.016 2.026) 2.026 1.384 ( -0.014 0.024 -0.955) 0.955 1.415 ( 0.468 -0.811 1.148) 1.482 1.421 ( -0.362 0.626 -0.298) 0.782 1.453 ( 0.100 -0.173 2.727) 2.734 1.493 ( -1.810 3.135 1.920) 4.098 1.508 ( -0.291 0.505 1.238) 1.368 1.530 ( -1.025 1.775 -0.541) 2.120 1.593 ( 1.498 -2.595 0.083) 2.997 1.595 ( 0.007 -0.011 0.414) 0.414 1.618 ( -0.540 0.936 -0.069) 1.083 1.644 ( 0.070 -0.120 3.483) 3.486 1.695 ( 0.574 -0.993 -2.632) 2.871 1.725 ( -0.641 1.110 -0.999) 1.625 1.751 ( -0.210 0.364 2.346) 2.384 1.786 ( 1.482 -2.566 1.416) 3.284 1.835 ( -0.682 1.181 -2.521) 2.866 1.843 ( -0.446 0.772 -1.075) 1.396 1.870 ( 0.188 -0.325 -3.190) 3.212 1.875 ( 0.300 -0.519 -0.333) 0.685 1.908 ( 0.101 -0.175 -3.627) 3.633 1.921 ( 0.206 -0.357 1.595) 1.648 1.988 ( -0.804 1.392 -0.949) 1.867 2.003 ( -0.417 0.723 -1.249) 1.502 2.016 ( -0.656 1.136 -4.083) 4.289 2.038 ( -0.381 0.660 -2.771) 2.874 2.047 ( -0.129 0.224 -5.211) 5.217 2.057 ( -0.064 0.111 -0.073) 0.147 2.074 ( -0.158 0.274 -2.739) 2.758 2.108 ( -0.284 0.491 0.256) 0.622 2.221 ( 0.577 -1.000 2.390) 2.654 2.230 ( 0.612 -1.059 0.343) 1.270 2.243 ( -0.548 0.949 -5.387) 5.497 2.263 ( -0.081 0.140 -1.296) 1.306 2.273 ( 0.559 -0.968 -4.991) 5.115 2.301 ( 0.395 -0.684 5.241) 5.300 2.355 ( 0.247 -0.428 0.654) 0.820 2.365 ( 0.209 -0.362 0.944) 1.032 2.435 ( 0.588 -1.018 0.452) 1.259 2.516 ( -0.014 0.024 -2.089) 2.089 2.527 ( -0.394 0.682 -1.141) 1.387 2.538 ( -0.347 0.601 -4.990) 5.038 2.544 ( -0.397 0.688 -1.852) 2.015 2.588 ( -0.087 0.151 -5.571) 5.573 2.672 ( 0.410 -0.710 -0.678) 1.063 2.691 ( 0.671 -1.162 -2.078) 2.473 2.697 ( 0.348 -0.604 -1.034) 1.247 2.755 ( -0.264 0.458 -2.507) 2.562 2.765 ( -0.441 0.764 -3.221) 3.339 2.797 ( 0.713 -1.235 -3.373) 3.662 2.887 ( -0.793 1.373 -1.368) 2.094 2.906 ( 0.138 -0.239 5.022) 5.030 2.920 ( 0.492 -0.852 3.421) 3.560 2.986 ( -0.238 0.412 2.832) 2.872 2.997 ( 0.196 -0.339 1.804) 1.846 2.999 ( -0.111 0.193 5.807) 5.811 3.076 ( -0.705 1.222 5.186) 5.374 3.085 ( -0.087 0.151 5.727) 5.730 3.090 ( -0.166 0.287 5.298) 5.308 3.123 ( 0.795 -1.376 3.640) 3.971 3.141 ( 0.007 -0.013 1.629) 1.629 3.148 ( 0.465 -0.806 2.599) 2.761 3.187 ( -0.118 0.205 1.136) 1.161 3.246 ( -0.232 0.403 0.340) 0.576 3.249 ( -0.189 0.327 -0.458) 0.593 3.260 ( 0.245 -0.425 -0.172) 0.519 3.286 ( 0.024 -0.042 -0.905) 0.906 3.298 ( -0.175 0.302 0.016) 0.350 3.300 ( -0.188 0.325 0.844) 0.924 3.320 ( -0.057 0.099 0.861) 0.868 3.330 ( 0.041 -0.070 -0.377) 0.385 3.332 ( 0.309 -0.536 1.477) 1.601 3.373 ( -0.452 0.784 2.104) 2.290 3.382 ( -0.067 0.116 1.909) 1.914 3.415 ( 0.176 -0.305 1.112) 1.166 3.434 ( -0.021 0.036 2.094) 2.095 3.446 ( 0.103 -0.179 2.277) 2.286 3.450 ( 0.335 -0.580 2.067) 2.173 3.518 ( -0.247 0.428 -4.338) 4.366 3.530 ( 0.219 -0.380 -3.756) 3.782 3.561 ( -0.145 0.250 -3.046) 3.059 3.592 ( -0.109 0.188 -2.238) 2.249 3.592 ( -0.005 0.009 -2.325) 2.325 3.622 ( 0.379 -0.656 -1.730) 1.889 3.674 ( -0.244 0.422 -4.764) 4.789 3.679 ( -0.209 0.362 -4.305) 4.326 3.689 ( 0.209 -0.362 -3.430) 3.456 3.735 ( -0.102 0.176 2.254) 2.263 3.735 ( -0.031 0.054 2.025) 2.026 3.773 ( -0.038 0.066 0.266) 0.276 3.773 ( -0.054 0.093 0.373) 0.388 3.796 ( 0.045 -0.077 1.627) 1.629 3.813 ( 0.084 -0.145 0.287) 0.332 3.866 ( -0.135 0.234 1.009) 1.045 3.872 ( 0.055 -0.095 1.369) 1.373 3.898 ( -0.098 0.170 0.070) 0.208 3.901 ( -0.132 0.229 0.202) 0.333 3.904 ( -0.094 0.163 -0.067) 0.200 3.935 ( -0.026 0.045 2.623) 2.623 3.937 ( 0.034 -0.058 2.670) 2.671 3.951 ( 0.312 -0.541 -0.208) 0.658 3.965 ( 0.186 -0.323 2.857) 2.881 3.982 ( 0.147 -0.255 -0.221) 0.368 4.012 ( -0.113 0.195 0.130) 0.260 4.013 ( -0.088 0.153 -0.097) 0.201 4.239 ( -0.126 0.218 1.803) 1.821 4.242 ( 0.005 -0.009 1.916) 1.916 4.270 ( 0.081 -0.141 1.253) 1.264 4.288 ( -0.250 0.434 0.034) 0.502 4.292 ( -0.084 0.145 0.217) 0.274 4.302 ( 0.178 -0.309 0.025) 0.358 4.369 ( -0.247 0.428 3.671) 3.704 4.375 ( -0.184 0.319 3.614) 3.633 4.430 ( -0.015 0.026 -0.054) 0.061 4.432 ( 0.058 -0.101 -0.200) 0.231 4.497 ( 0.398 -0.690 5.924) 5.978 4.501 ( -0.054 0.094 1.589) 1.593 4.567 ( 0.048 -0.083 1.562) 1.565 4.571 ( 0.115 -0.199 1.556) 1.572 4.597 ( -0.054 0.094 0.006) 0.108 4.598 ( -0.012 0.021 0.146) 0.148 4.613 ( 0.217 -0.375 0.166) 0.464 4.625 ( -0.026 0.046 0.250) 0.255 4.698 ( -0.023 0.040 0.965) 0.966 4.698 ( -0.019 0.033 0.974) 0.975 4.742 ( 0.122 -0.211 0.664) 0.707 4.766 ( -0.030 0.053 -2.180) 2.180 4.766 ( -0.043 0.075 -2.140) 2.142 4.792 ( 0.019 -0.033 -1.298) 1.299 4.861 ( -0.166 0.288 3.737) 3.751 4.867 ( 0.004 -0.007 3.820) 3.820 4.902 ( 0.126 -0.218 3.697) 3.705 5.043 ( -0.188 0.326 -4.632) 4.648 5.044 ( -0.277 0.479 -4.561) 4.594 5.064 ( 0.378 -0.654 -4.098) 4.167 5.172 ( -0.118 0.204 2.600) 2.611 5.179 ( 0.021 -0.036 2.595) 2.596 5.196 ( 0.206 -0.356 2.197) 2.235 5.207 ( -0.049 0.085 0.541) 0.550 5.214 ( -0.119 0.206 0.834) 0.867 5.220 ( 0.175 -0.303 0.796) 0.870 5.688 ( -1.874 3.246 30.542) 30.771 5.705 ( -1.782 3.087 28.089) 28.314 5.803 ( 0.330 -0.572 4.126) 4.178 5.815 ( -0.220 0.381 1.813) 1.865 5.857 ( 3.589 -6.216 14.613) 16.280 5.868 ( 0.324 -0.561 1.429) 1.569 5.964 ( -0.320 0.554 4.301) 4.348 5.975 ( -0.235 0.406 4.891) 4.914 6.040 ( 3.263 -5.651 14.575) 15.969 6.366 ( -0.018 0.030 -5.331) 5.332 6.367 ( 0.005 -0.008 -4.758) 4.758 6.426 ( -0.039 0.067 -3.741) 3.741 6.438 ( -0.531 0.920 4.180) 4.313 6.460 ( -0.291 0.504 4.294) 4.333 6.503 ( 1.763 -3.054 6.437) 7.340 6.853 ( -0.887 1.537 -11.980) 12.111 6.869 ( -0.907 1.571 -10.284) 10.443 6.924 ( 1.583 -2.741 -8.443) 9.017 7.271 ( -0.260 0.450 -0.008) 0.520 7.280 ( -0.133 0.231 -0.241) 0.359 7.304 ( -0.016 0.028 -0.596) 0.597 7.306 ( -0.081 0.140 -0.655) 0.674 7.310 ( 0.468 -0.811 -0.848) 1.263 7.319 ( 0.146 -0.252 -0.609) 0.675 7.532 ( -0.117 0.203 2.831) 2.841 7.538 ( 0.009 -0.016 2.924) 2.924 7.572 ( 0.181 -0.314 2.860) 2.882 7.593 ( -0.201 0.348 -0.117) 0.418 7.595 ( -0.091 0.158 0.094) 0.206 7.611 ( 0.465 -0.805 0.411) 1.016 8.187 ( -0.774 1.341 4.888) 5.127 8.203 ( -1.019 1.765 3.515) 4.064 8.267 ( 1.909 -3.306 2.631) 4.636 8.428 ( -0.596 1.032 -6.751) 6.856 8.462 ( -0.780 1.351 -4.574) 4.833 8.508 ( 1.432 -2.480 -4.138) 5.032 8.770 ( -0.314 0.543 5.815) 5.849 8.777 ( -0.291 0.504 5.654) 5.684 8.829 ( 0.889 -1.539 6.156) 6.407 8.892 ( -0.086 0.149 -1.094) 1.107 8.895 ( -0.010 0.017 -0.931) 0.931 8.939 ( 0.070 -0.122 -0.845) 0.857 9.425 ( -0.202 0.349 1.729) 1.775 9.438 ( -0.529 0.916 1.424) 1.774 9.465 ( 0.664 -1.150 1.105) 1.727 9.504 ( -0.206 0.356 -2.701) 2.732 9.519 ( -0.356 0.616 -0.884) 1.135 9.541 ( 0.725 -1.256 -0.849) 1.681 10.019 ( -0.319 0.552 2.553) 2.632 10.032 ( 0.034 -0.059 2.156) 2.157 10.067 ( 0.206 -0.357 1.531) 1.586 10.123 ( -0.245 0.424 -2.050) 2.108 10.125 ( -0.358 0.620 -1.872) 2.005 10.150 ( 0.616 -1.068 -2.040) 2.383 10.397 ( -0.063 0.109 0.576) 0.590 10.397 ( -0.117 0.202 0.610) 0.653 10.411 ( -0.197 0.341 -0.645) 0.755 10.414 ( -0.217 0.376 -0.943) 1.038 10.457 ( 0.522 -0.905 0.808) 1.321 10.476 ( 0.188 -0.325 -0.018) 0.376 ======================= Grid point 38 (10/13) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-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 Number of triplets: 8 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( 0.000 0.000 -12.820) 12.820 0.384 ( 0.000 0.000 -12.820) 12.820 0.384 ( 0.000 -0.000 12.820) 12.820 0.384 ( 0.000 -0.000 12.820) 12.820 0.543 ( 0.000 0.000 -1.714) 1.714 0.543 ( 0.000 0.000 1.714) 1.714 0.607 ( 0.000 0.000 -1.944) 1.944 0.607 ( 0.000 -0.000 -1.944) 1.944 0.607 ( 0.000 -0.000 1.944) 1.944 0.607 ( 0.000 -0.000 1.944) 1.944 0.732 ( 0.000 0.000 -7.034) 7.034 0.732 ( 0.000 -0.000 7.034) 7.034 0.860 ( 0.000 0.000 -3.839) 3.839 0.860 ( 0.000 0.000 -3.839) 3.839 0.860 ( 0.000 -0.000 3.839) 3.839 0.860 ( 0.000 -0.000 3.839) 3.839 0.964 ( 0.000 0.000 -0.304) 0.304 0.964 ( 0.000 0.000 0.304) 0.304 1.109 ( 0.000 0.000 -3.901) 3.901 1.109 ( 0.000 -0.000 -3.901) 3.901 1.109 ( 0.000 0.000 3.901) 3.901 1.109 ( 0.000 0.000 3.901) 3.901 1.187 ( 0.000 0.000 -8.418) 8.418 1.187 ( 0.000 0.000 8.418) 8.418 1.252 ( 0.000 -0.000 -2.845) 2.845 1.252 ( 0.000 -0.000 -2.845) 2.845 1.252 ( -0.000 0.000 2.845) 2.845 1.252 ( 0.000 -0.000 2.845) 2.845 1.271 ( 0.000 0.000 -0.867) 0.867 1.271 ( 0.000 0.000 0.868) 0.868 1.350 ( 0.000 0.000 -2.303) 2.303 1.350 ( 0.000 0.000 -2.303) 2.303 1.350 ( -0.000 0.000 2.303) 2.303 1.350 ( 0.000 0.000 2.303) 2.303 1.384 ( 0.000 0.000 -2.683) 2.683 1.384 ( 0.000 -0.000 2.683) 2.683 1.501 ( 0.000 0.000 -6.363) 6.363 1.501 ( 0.000 -0.000 6.363) 6.363 1.509 ( 0.000 -0.000 -4.621) 4.621 1.509 ( 0.000 0.000 -4.621) 4.621 1.509 ( 0.000 0.000 4.621) 4.621 1.509 ( 0.000 0.000 4.621) 4.621 1.622 ( 0.000 0.000 -8.199) 8.199 1.622 ( 0.000 -0.000 -8.199) 8.199 1.622 ( 0.000 0.000 8.199) 8.199 1.622 ( 0.000 0.000 8.199) 8.199 1.699 ( 0.000 -0.000 -5.539) 5.539 1.699 ( 0.000 0.000 5.539) 5.539 1.805 ( 0.000 0.000 -2.802) 2.802 1.805 ( 0.000 -0.000 -2.802) 2.802 1.805 ( 0.000 0.000 2.802) 2.802 1.805 ( 0.000 -0.000 2.802) 2.802 1.894 ( 0.000 0.000 -0.551) 0.551 1.894 ( 0.000 0.000 0.551) 0.551 1.976 ( 0.000 0.000 -2.136) 2.136 1.976 ( -0.000 -0.000 -2.136) 2.136 1.976 ( 0.000 0.000 2.136) 2.136 1.976 ( 0.000 0.000 2.136) 2.136 1.998 ( 0.000 -0.000 -2.605) 2.605 1.998 ( 0.000 0.000 2.605) 2.605 2.084 ( 0.000 0.000 -7.000) 7.000 2.084 ( 0.000 -0.000 -7.000) 7.000 2.084 ( -0.000 0.000 7.000) 7.000 2.084 ( 0.000 -0.000 7.000) 7.000 2.172 ( 0.000 0.000 -5.413) 5.413 2.172 ( 0.000 -0.000 5.413) 5.413 2.347 ( 0.000 0.000 -3.845) 3.845 2.347 ( 0.000 -0.000 -3.845) 3.845 2.347 ( 0.000 -0.000 3.845) 3.845 2.347 ( 0.000 -0.000 3.845) 3.845 2.447 ( 0.000 0.000 -5.579) 5.579 2.447 ( 0.000 -0.000 5.579) 5.579 2.481 ( 0.000 0.000 -0.685) 0.685 2.481 ( 0.000 -0.000 -0.685) 0.685 2.481 ( 0.000 -0.000 0.685) 0.685 2.481 ( 0.000 -0.000 0.685) 0.685 2.632 ( 0.000 -0.000 -4.592) 4.592 2.632 ( 0.000 0.000 4.592) 4.592 2.741 ( 0.000 -0.000 -3.729) 3.729 2.741 ( 0.000 0.000 -3.729) 3.729 2.741 ( 0.000 0.000 3.729) 3.729 2.741 ( 0.000 0.000 3.729) 3.729 2.742 ( 0.000 -0.000 -0.859) 0.859 2.742 ( 0.000 0.000 0.859) 0.859 2.985 ( 0.000 0.000 -2.540) 2.540 2.985 ( -0.000 -0.000 -2.540) 2.540 2.985 ( -0.000 0.000 2.540) 2.540 2.985 ( -0.000 -0.000 2.540) 2.540 3.078 ( 0.000 0.000 -0.335) 0.335 3.078 ( 0.000 -0.000 0.335) 0.335 3.155 ( 0.000 0.000 -2.098) 2.098 3.155 ( -0.000 0.000 -2.098) 2.098 3.155 ( 0.000 0.000 2.098) 2.098 3.155 ( 0.000 -0.000 2.098) 2.098 3.168 ( 0.000 -0.000 -1.973) 1.973 3.168 ( 0.000 0.000 1.973) 1.973 3.268 ( 0.000 -0.000 -2.322) 2.322 3.268 ( 0.000 -0.000 -2.322) 2.322 3.268 ( 0.000 -0.000 2.322) 2.322 3.268 ( 0.000 0.000 2.322) 2.322 3.289 ( 0.000 0.000 -0.418) 0.418 3.289 ( 0.000 -0.000 0.418) 0.418 3.352 ( 0.000 -0.000 -4.374) 4.374 3.352 ( 0.000 0.000 -4.374) 4.374 3.352 ( 0.000 0.000 4.374) 4.374 3.352 ( 0.000 -0.000 4.374) 4.374 3.417 ( 0.000 0.000 -2.733) 2.733 3.417 ( 0.000 -0.000 2.733) 2.733 3.471 ( 0.000 -0.000 -2.024) 2.024 3.471 ( 0.000 -0.000 -2.024) 2.024 3.471 ( 0.000 0.000 2.024) 2.024 3.471 ( 0.000 0.000 2.024) 2.024 3.513 ( 0.000 0.000 -2.331) 2.331 3.513 ( 0.000 0.000 2.331) 2.331 3.577 ( 0.000 -0.000 -1.863) 1.863 3.577 ( -0.000 0.000 -1.863) 1.863 3.577 ( 0.000 0.000 1.863) 1.863 3.577 ( 0.000 0.000 1.863) 1.863 3.645 ( 0.000 -0.000 -1.483) 1.483 3.645 ( 0.000 0.000 1.483) 1.483 3.762 ( 0.000 0.000 -1.312) 1.312 3.762 ( 0.000 -0.000 -1.312) 1.312 3.762 ( 0.000 0.000 1.312) 1.312 3.762 ( 0.000 -0.000 1.312) 1.312 3.823 ( 0.000 0.000 -0.395) 0.395 3.823 ( 0.000 0.000 0.395) 0.395 3.882 ( 0.000 0.000 -0.879) 0.879 3.882 ( -0.000 0.000 -0.879) 0.879 3.882 ( 0.000 0.000 0.879) 0.879 3.882 ( 0.000 0.000 0.879) 0.879 3.938 ( 0.000 -0.000 -2.876) 2.876 3.938 ( 0.000 0.000 2.876) 2.876 3.978 ( 0.000 0.000 -1.998) 1.998 3.978 ( 0.000 0.000 -1.998) 1.998 3.978 ( 0.000 -0.000 1.998) 1.998 3.978 ( 0.000 -0.000 1.998) 1.998 4.006 ( 0.000 0.000 -0.158) 0.158 4.006 ( 0.000 0.000 0.158) 0.158 4.267 ( 0.000 0.000 -1.353) 1.353 4.267 ( 0.000 0.000 -1.353) 1.353 4.267 ( -0.000 0.000 1.353) 1.353 4.267 ( 0.000 -0.000 1.353) 1.353 4.306 ( 0.000 0.000 -1.038) 1.038 4.306 ( 0.000 -0.000 1.038) 1.038 4.415 ( 0.000 0.000 -1.926) 1.926 4.415 ( 0.000 -0.000 -1.926) 1.926 4.415 ( 0.000 0.000 1.926) 1.926 4.415 ( 0.000 -0.000 1.926) 1.926 4.528 ( 0.000 0.000 -1.452) 1.452 4.528 ( 0.000 -0.000 1.452) 1.452 4.594 ( 0.000 0.000 -0.591) 0.591 4.594 ( 0.000 -0.000 -0.591) 0.591 4.594 ( 0.000 0.000 0.591) 0.591 4.594 ( -0.000 -0.000 0.591) 0.591 4.628 ( 0.000 0.000 -0.060) 0.060 4.628 ( 0.000 0.000 0.060) 0.060 4.724 ( -0.000 0.000 -2.042) 2.042 4.724 ( 0.000 0.000 -2.042) 2.042 4.724 ( 0.000 0.000 2.042) 2.042 4.724 ( 0.000 -0.000 2.042) 2.042 4.768 ( 0.000 0.000 -1.265) 1.265 4.768 ( 0.000 0.000 1.265) 1.265 4.940 ( 0.000 -0.000 -5.113) 5.113 4.940 ( 0.000 -0.000 -5.113) 5.113 4.940 ( 0.000 0.000 5.113) 5.113 4.940 ( 0.000 -0.000 5.113) 5.113 4.998 ( 0.000 0.000 -4.956) 4.956 4.998 ( 0.000 -0.000 4.956) 4.956 5.206 ( 0.000 0.000 -0.925) 0.925 5.206 ( 0.000 0.000 -0.925) 0.925 5.206 ( 0.000 0.000 0.925) 0.925 5.206 ( 0.000 0.000 0.925) 0.925 5.234 ( 0.000 0.000 -0.483) 0.483 5.234 ( 0.000 -0.000 0.483) 0.483 5.834 ( 0.000 0.000 -1.319) 1.319 5.834 ( 0.000 -0.000 -1.319) 1.319 5.834 ( 0.000 0.000 1.319) 1.319 5.834 ( -0.000 -0.000 1.319) 1.319 5.923 ( 0.000 0.000 -2.114) 2.114 5.923 ( 0.000 -0.000 2.114) 2.114 6.185 ( 0.000 0.000 -16.211) 16.211 6.185 ( -0.000 0.000 -16.211) 16.211 6.185 ( 0.000 0.000 16.211) 16.211 6.185 ( 0.000 -0.000 16.211) 16.211 6.372 ( 0.000 0.000 -1.954) 1.954 6.372 ( 0.000 -0.000 1.954) 1.954 6.559 ( 0.000 0.000 -12.773) 12.773 6.559 ( 0.000 -0.000 -12.773) 12.773 6.559 ( 0.000 0.000 12.773) 12.773 6.559 ( 0.000 -0.000 12.773) 12.773 6.884 ( 0.000 -0.000 -5.479) 5.479 6.884 ( 0.000 0.000 5.479) 5.479 7.283 ( 0.000 0.000 -1.251) 1.251 7.283 ( 0.000 -0.000 -1.251) 1.251 7.283 ( 0.000 0.000 1.251) 1.251 7.283 ( 0.000 -0.000 1.251) 1.251 7.325 ( 0.000 -0.000 -0.151) 0.151 7.325 ( 0.000 0.000 0.151) 0.151 7.571 ( 0.000 0.000 -1.517) 1.517 7.571 ( 0.000 -0.000 -1.517) 1.517 7.571 ( 0.000 -0.000 1.517) 1.517 7.571 ( 0.000 0.000 1.517) 1.517 7.636 ( 0.000 -0.000 -1.969) 1.969 7.636 ( 0.000 0.000 1.969) 1.969 8.265 ( 0.000 0.000 -7.159) 7.159 8.265 ( 0.000 -0.000 -7.159) 7.159 8.265 ( 0.000 -0.000 7.159) 7.159 8.265 ( 0.000 0.000 7.159) 7.159 8.491 ( 0.000 -0.000 -6.374) 6.374 8.491 ( 0.000 0.000 6.374) 6.374 8.845 ( 0.000 0.000 -3.643) 3.643 8.845 ( 0.000 -0.000 -3.643) 3.643 8.845 ( 0.000 0.000 3.643) 3.643 8.845 ( 0.000 -0.000 3.643) 3.643 8.936 ( 0.000 -0.000 -0.844) 0.844 8.936 ( 0.000 0.000 0.844) 0.844 9.448 ( 0.000 0.000 -2.184) 2.184 9.448 ( 0.000 -0.000 -2.184) 2.184 9.448 ( 0.000 0.000 2.184) 2.184 9.448 ( 0.000 -0.000 2.184) 2.184 9.555 ( 0.000 0.000 -2.479) 2.479 9.555 ( 0.000 -0.000 2.479) 2.479 10.061 ( 0.000 0.000 -3.000) 3.000 10.061 ( 0.000 0.000 -3.000) 3.000 10.061 ( 0.000 0.000 3.000) 3.000 10.061 ( 0.000 -0.000 3.000) 3.000 10.135 ( 0.000 -0.000 -2.614) 2.614 10.135 ( 0.000 0.000 2.614) 2.614 10.396 ( 0.000 -0.000 -0.219) 0.219 10.396 ( 0.000 -0.000 -0.219) 0.219 10.396 ( 0.000 0.000 0.219) 0.219 10.396 ( 0.000 -0.000 0.219) 0.219 10.494 ( 0.000 0.000 -0.338) 0.338 10.494 ( 0.000 -0.000 0.338) 0.338 ======================= Grid point 40 (11/13) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-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 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.338 ( 0.450 -2.987 -6.877) 7.511 0.338 ( -2.362 1.883 6.877) 7.511 0.452 ( 1.759 5.301 -8.336) 10.034 0.452 ( 5.471 -1.127 8.336) 10.034 0.541 ( -0.967 -0.902 -0.879) 1.588 0.541 ( -1.265 -0.386 0.879) 1.588 0.593 ( -0.892 1.136 -1.438) 2.038 0.593 ( 0.538 -1.341 1.438) 2.038 0.647 ( 3.005 0.257 -1.559) 3.395 0.647 ( 1.725 2.474 1.559) 3.395 0.721 ( -0.920 -1.372 -4.345) 4.649 0.721 ( -1.648 -0.111 4.345) 4.649 0.842 ( -0.910 0.637 -3.938) 4.092 0.842 ( 0.097 -1.107 3.938) 4.092 0.871 ( -0.154 -0.097 -2.621) 2.627 0.871 ( -0.161 -0.085 2.621) 2.627 0.955 ( -0.870 -0.780 -2.154) 2.451 0.955 ( -1.110 -0.364 2.154) 2.451 1.080 ( -1.698 -1.137 -3.205) 3.801 1.080 ( -1.833 -0.902 3.205) 3.801 1.096 ( -0.820 -0.383 -2.849) 2.989 1.096 ( -0.742 -0.519 2.849) 2.989 1.186 ( -0.557 -1.317 -5.442) 5.627 1.186 ( -1.419 0.177 5.442) 5.627 1.223 ( -0.303 -0.141 -2.718) 2.739 1.223 ( -0.274 -0.192 2.718) 2.739 1.252 ( -0.234 0.229 -3.034) 3.052 1.252 ( 0.081 -0.317 3.034) 3.052 1.279 ( 0.425 0.396 -2.575) 2.640 1.279 ( 0.556 0.170 2.575) 2.640 1.331 ( -0.413 -0.161 -0.799) 0.914 1.331 ( -0.346 -0.277 0.799) 0.914 1.348 ( 0.144 -0.318 -0.530) 0.635 1.348 ( -0.204 0.284 0.530) 0.635 1.417 ( 2.311 -1.262 -2.916) 3.930 1.417 ( 0.062 2.633 2.916) 3.930 1.476 ( 0.238 -0.669 -1.721) 1.862 1.476 ( -0.460 0.541 1.721) 1.862 1.516 ( 1.181 -0.120 -3.615) 3.805 1.516 ( 0.487 1.083 3.615) 3.805 1.587 ( 1.331 3.347 -6.846) 7.736 1.587 ( 3.565 -0.521 6.846) 7.736 1.609 ( 0.180 -0.427 -7.139) 7.154 1.609 ( -0.280 0.370 7.139) 7.154 1.636 ( 0.650 0.843 -7.468) 7.543 1.636 ( 1.055 0.141 7.468) 7.543 1.697 ( 0.533 -0.612 -4.442) 4.516 1.697 ( -0.263 0.768 4.442) 4.516 1.781 ( -1.753 -0.805 -2.158) 2.894 1.781 ( -1.574 -1.116 2.158) 2.894 1.821 ( 0.459 0.501 -1.613) 1.750 1.821 ( 0.663 0.147 1.613) 1.750 1.888 ( -0.863 -1.994 -1.315) 2.540 1.888 ( -2.159 0.250 1.315) 2.540 1.943 ( -0.894 -0.104 -1.559) 1.801 1.943 ( -0.538 -0.722 1.559) 1.801 1.964 ( -0.891 -0.234 -1.862) 2.078 1.964 ( -0.648 -0.655 1.862) 2.078 1.998 ( 0.682 -0.144 -1.211) 1.397 1.998 ( 0.216 0.662 1.211) 1.397 2.092 ( 0.348 0.486 -3.315) 3.368 2.092 ( 0.595 0.059 3.315) 3.368 2.121 ( 1.791 0.139 -2.958) 3.460 2.121 ( 1.015 1.482 2.958) 3.460 2.165 ( -0.244 0.148 -5.289) 5.297 2.165 ( 0.007 -0.285 5.289) 5.297 2.338 ( -0.025 -1.001 -1.850) 2.103 2.338 ( -0.879 0.479 1.850) 2.103 2.359 ( 0.958 0.225 -2.793) 2.961 2.359 ( 0.673 0.717 2.793) 2.961 2.427 ( -1.489 -0.428 -4.194) 4.471 2.427 ( -1.115 -1.075 4.194) 4.471 2.477 ( -0.080 -0.429 -0.752) 0.870 2.477 ( -0.412 0.146 0.752) 0.870 2.496 ( 0.960 0.545 -1.060) 1.530 2.496 ( 0.952 0.558 1.060) 1.531 2.628 ( -0.665 -0.753 -4.841) 4.945 2.628 ( -0.984 -0.200 4.841) 4.945 2.699 ( -1.502 -0.786 -1.543) 2.293 2.699 ( -1.432 -0.908 1.543) 2.293 2.742 ( -0.200 0.446 -2.824) 2.866 2.742 ( 0.287 -0.396 2.824) 2.866 2.773 ( 1.655 -0.152 -3.571) 3.939 2.773 ( 0.696 1.509 3.571) 3.939 2.977 ( -0.608 -0.260 -1.360) 1.512 2.977 ( -0.529 -0.396 1.360) 1.512 3.002 ( 1.024 0.602 -1.306) 1.766 3.002 ( 1.034 0.586 1.306) 1.766 3.074 ( -0.056 -0.266 -0.949) 0.987 3.074 ( -0.259 0.085 0.949) 0.987 3.145 ( -0.498 -0.265 -0.309) 0.643 3.145 ( -0.479 -0.299 0.309) 0.643 3.154 ( -0.110 0.045 -1.631) 1.635 3.154 ( -0.016 -0.118 1.631) 1.635 3.175 ( 0.189 0.402 -1.221) 1.299 3.175 ( 0.442 -0.038 1.221) 1.299 3.260 ( -0.421 -0.290 -1.527) 1.610 3.260 ( -0.462 -0.220 1.527) 1.610 3.269 ( 0.034 -0.125 -1.461) 1.466 3.269 ( -0.092 0.092 1.461) 1.466 3.290 ( 0.248 0.082 -1.259) 1.286 3.290 ( 0.195 0.174 1.259) 1.286 3.354 ( 0.134 0.086 -2.991) 2.996 3.354 ( 0.142 0.073 2.991) 2.996 3.366 ( 0.900 0.480 -3.023) 3.190 3.366 ( 0.865 0.540 3.023) 3.190 3.411 ( -0.484 -0.274 -2.900) 2.953 3.411 ( -0.479 -0.282 2.900) 2.953 3.462 ( -0.305 -0.116 -1.189) 1.233 3.462 ( -0.253 -0.207 1.189) 1.233 3.476 ( 0.327 -0.230 -2.314) 2.349 3.476 ( -0.035 0.398 2.314) 2.349 3.505 ( -0.342 -0.685 -2.086) 2.222 3.505 ( -0.764 0.046 2.086) 2.222 3.576 ( -0.068 0.102 -1.547) 1.552 3.576 ( 0.054 -0.110 1.547) 1.552 3.593 ( 1.210 -0.039 -1.460) 1.897 3.593 ( 0.571 1.067 1.460) 1.897 3.642 ( -0.094 -0.399 -1.474) 1.530 3.642 ( -0.393 0.118 1.474) 1.530 3.761 ( -0.062 0.028 -0.613) 0.617 3.761 ( -0.007 -0.068 0.613) 0.617 3.767 ( 0.331 0.091 -0.501) 0.608 3.767 ( 0.244 0.241 0.501) 0.608 3.820 ( -0.230 0.031 -0.486) 0.539 3.820 ( -0.088 -0.214 0.486) 0.539 3.884 ( 0.211 -0.012 -0.711) 0.742 3.884 ( 0.095 0.189 0.711) 0.742 3.890 ( 0.432 0.393 -0.800) 0.990 3.890 ( 0.556 0.178 0.800) 0.990 3.932 ( -0.545 -0.256 -2.442) 2.515 3.932 ( -0.494 -0.344 2.442) 2.515 3.976 ( 0.074 -0.147 -1.516) 1.525 3.976 ( -0.090 0.138 1.516) 1.525 3.982 ( 0.211 0.089 -1.813) 1.827 3.982 ( 0.183 0.139 1.813) 1.827 4.001 ( -0.354 -0.145 -0.342) 0.513 4.001 ( -0.303 -0.235 0.342) 0.513 4.267 ( 0.201 -0.002 -1.193) 1.210 4.267 ( 0.099 0.175 1.193) 1.210 4.274 ( 0.304 0.197 -1.147) 1.203 4.274 ( 0.322 0.165 1.147) 1.203 4.301 ( -0.329 -0.120 -0.975) 1.036 4.301 ( -0.269 -0.225 0.975) 1.036 4.414 ( 0.010 -0.094 -1.654) 1.657 4.414 ( -0.076 0.056 1.654) 1.657 4.418 ( 0.103 0.175 -1.578) 1.591 4.418 ( 0.203 0.002 1.578) 1.591 4.529 ( 0.155 -0.006 -1.226) 1.236 4.529 ( 0.072 0.137 1.226) 1.236 4.591 ( -0.206 -0.032 -0.582) 0.618 4.591 ( -0.130 -0.162 0.582) 0.618 4.596 ( 0.152 0.001 -0.421) 0.447 4.596 ( 0.077 0.131 0.421) 0.447 4.626 ( -0.134 -0.171 -0.286) 0.359 4.626 ( -0.215 -0.031 0.286) 0.359 4.723 ( -0.024 0.016 -0.817) 0.818 4.723 ( 0.001 -0.029 0.817) 0.818 4.726 ( 0.131 0.064 -0.813) 0.826 4.726 ( 0.121 0.081 0.813) 0.826 4.765 ( -0.133 -0.165 -1.369) 1.385 4.765 ( -0.209 -0.032 1.369) 1.385 4.941 ( 0.215 -0.117 -4.332) 4.339 4.941 ( 0.006 0.245 4.332) 4.339 4.948 ( 0.428 0.380 -4.343) 4.380 4.948 ( 0.543 0.181 4.343) 4.380 4.992 ( -0.510 -0.220 -4.907) 4.939 4.992 ( -0.446 -0.332 4.907) 4.939 5.204 ( 0.035 -0.031 -0.886) 0.887 5.204 ( -0.010 0.046 0.886) 0.887 5.210 ( 0.184 0.143 -0.795) 0.829 5.210 ( 0.216 0.088 0.795) 0.829 5.229 ( -0.308 -0.156 -0.534) 0.636 5.229 ( -0.289 -0.189 0.534) 0.636 5.836 ( 0.143 0.011 -1.158) 1.166 5.836 ( 0.081 0.119 1.158) 1.166 5.843 ( 0.615 0.340 -1.334) 1.508 5.843 ( 0.602 0.362 1.334) 1.508 5.914 ( -0.630 -0.348 -2.061) 2.183 5.914 ( -0.617 -0.372 2.061) 2.183 6.190 ( 0.405 0.629 -13.649) 13.670 6.190 ( 0.748 0.036 13.649) 13.670 6.211 ( 1.894 0.775 -12.730) 12.894 6.211 ( 1.618 1.253 12.730) 12.894 6.352 ( -1.481 -1.078 -3.954) 4.358 6.352 ( -1.674 -0.743 3.954) 4.358 6.566 ( 0.549 0.559 -12.647) 12.672 6.566 ( 0.759 0.196 12.647) 12.672 6.586 ( 2.131 1.077 -12.646) 12.870 6.586 ( 1.998 1.307 12.646) 12.870 6.820 ( -4.704 -2.755 -9.034) 10.551 6.820 ( -4.738 -2.696 9.034) 10.551 7.283 ( 0.138 -0.032 -1.033) 1.042 7.283 ( 0.041 0.135 1.033) 1.042 7.287 ( 0.250 0.198 -0.852) 0.910 7.287 ( 0.296 0.118 0.852) 0.910 7.317 ( -0.572 -0.289 -0.141) 0.657 7.317 ( -0.537 -0.351 0.141) 0.657 7.571 ( 0.186 -0.127 -1.336) 1.355 7.571 ( -0.017 0.224 1.336) 1.355 7.577 ( 0.335 0.293 -1.388) 1.458 7.577 ( 0.421 0.144 1.388) 1.458 7.623 ( -0.909 -0.387 -1.508) 1.803 7.623 ( -0.790 -0.594 1.508) 1.803 8.267 ( 0.089 0.175 -3.687) 3.692 8.267 ( 0.196 -0.010 3.687) 3.692 8.284 ( 1.461 0.669 -4.142) 4.443 8.284 ( 1.310 0.930 4.142) 4.443 8.464 ( -1.846 -1.073 -5.242) 5.660 8.464 ( -1.852 -1.063 5.242) 5.660 8.848 ( 0.132 0.199 -3.204) 3.213 8.848 ( 0.239 0.015 3.204) 3.213 8.854 ( 0.640 0.263 -3.107) 3.183 8.854 ( 0.548 0.423 3.107) 3.183 8.923 ( -0.849 -0.545 -1.645) 1.930 8.923 ( -0.897 -0.463 1.645) 1.930 9.452 ( 0.225 0.177 -1.685) 1.710 9.452 ( 0.266 0.106 1.685) 1.710 9.457 ( 0.657 0.349 -1.571) 1.738 9.457 ( 0.631 0.395 1.571) 1.738 9.539 ( -1.090 -0.645 -1.996) 2.364 9.539 ( -1.104 -0.622 1.996) 2.364 10.066 ( 0.329 0.125 -2.753) 2.775 10.066 ( 0.272 0.222 2.753) 2.775 10.070 ( 0.707 0.458 -2.608) 2.741 10.070 ( 0.750 0.383 2.608) 2.741 10.123 ( -0.891 -0.492 -2.666) 2.854 10.123 ( -0.871 -0.525 2.666) 2.854 10.397 ( 0.053 0.139 -0.188) 0.240 10.397 ( 0.147 -0.023 0.188) 0.240 10.402 ( 0.396 0.245 -0.141) 0.487 10.402 ( 0.410 0.221 0.141) 0.487 10.484 ( -0.675 -0.478 -0.009) 0.827 10.484 ( -0.751 -0.346 0.009) 0.827 ======================= Grid point 42 (12/13) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-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 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( 0.078 -0.134 -0.600) 0.619 0.334 ( -0.077 0.134 0.600) 0.619 0.516 ( 0.396 -0.685 -0.350) 0.865 0.516 ( -0.395 0.685 0.350) 0.865 0.521 ( 1.257 -2.178 -0.062) 2.516 0.521 ( -1.258 2.178 0.062) 2.516 0.610 ( -0.301 0.522 -3.801) 3.848 0.610 ( 0.302 -0.522 3.801) 3.848 0.645 ( -0.449 0.777 -0.611) 1.085 0.645 ( 0.448 -0.777 0.611) 1.085 0.707 ( 0.391 -0.677 -2.167) 2.304 0.707 ( -0.391 0.677 2.167) 2.304 0.834 ( -0.807 1.399 -2.672) 3.122 0.834 ( 0.808 -1.398 2.672) 3.122 0.870 ( -0.282 0.489 -2.237) 2.307 0.870 ( 0.283 -0.489 2.237) 2.307 0.931 ( -0.115 0.199 -1.404) 1.422 0.931 ( 0.115 -0.199 1.404) 1.422 1.053 ( -0.024 0.041 -2.017) 2.018 1.053 ( 0.024 -0.041 2.018) 2.018 1.091 ( 1.097 -1.901 -1.262) 2.532 1.091 ( -1.097 1.901 1.262) 2.532 1.162 ( -0.517 0.896 -2.944) 3.120 1.162 ( 0.517 -0.896 2.944) 3.120 1.224 ( -0.045 0.079 -1.430) 1.433 1.224 ( 0.045 -0.079 1.430) 1.433 1.252 ( -0.133 0.230 -0.245) 0.361 1.252 ( 0.133 -0.230 0.245) 0.361 1.288 ( 0.242 -0.420 -1.825) 1.888 1.288 ( -0.242 0.420 1.825) 1.888 1.330 ( 0.243 -0.420 -0.085) 0.492 1.330 ( -0.243 0.420 0.085) 0.492 1.356 ( -0.020 0.035 -0.681) 0.683 1.356 ( 0.020 -0.035 0.682) 0.683 1.423 ( -0.183 0.317 -0.658) 0.753 1.423 ( 0.183 -0.317 0.658) 0.753 1.488 ( -0.777 1.345 -3.393) 3.731 1.488 ( 0.777 -1.345 3.393) 3.731 1.524 ( 0.129 -0.224 -5.201) 5.208 1.524 ( -0.129 0.224 5.201) 5.208 1.598 ( 0.071 -0.123 -5.960) 5.962 1.598 ( -0.071 0.123 5.960) 5.962 1.623 ( -0.221 0.383 -4.387) 4.409 1.623 ( 0.221 -0.383 4.387) 4.409 1.665 ( 0.749 -1.297 -8.856) 8.982 1.665 ( -0.749 1.297 8.856) 8.982 1.694 ( 0.077 -0.133 -1.266) 1.275 1.694 ( -0.077 0.133 1.266) 1.275 1.758 ( 0.163 -0.283 -2.521) 2.542 1.758 ( -0.163 0.283 2.521) 2.542 1.813 ( 0.556 -0.963 -0.946) 1.460 1.813 ( -0.556 0.963 0.946) 1.460 1.857 ( 1.053 -1.823 0.027) 2.105 1.857 ( -1.053 1.823 -0.027) 2.105 1.944 ( 0.276 -0.477 -1.838) 1.919 1.944 ( -0.275 0.477 1.838) 1.919 1.957 ( -0.267 0.462 -1.155) 1.272 1.957 ( 0.267 -0.462 1.155) 1.272 2.010 ( -0.039 0.068 -0.348) 0.357 2.010 ( 0.040 -0.068 0.348) 0.357 2.091 ( -0.334 0.579 -1.837) 1.955 2.091 ( 0.334 -0.579 1.837) 1.955 2.131 ( -0.784 1.358 -3.538) 3.870 2.131 ( 0.784 -1.358 3.538) 3.870 2.174 ( 0.045 -0.078 -4.042) 4.043 2.174 ( -0.045 0.078 4.042) 4.043 2.333 ( 0.730 -1.264 -0.688) 1.614 2.333 ( -0.730 1.264 0.689) 1.614 2.377 ( 0.621 -1.075 -3.400) 3.620 2.377 ( -0.621 1.075 3.400) 3.620 2.401 ( -0.283 0.489 -4.413) 4.449 2.401 ( 0.283 -0.489 4.413) 4.449 2.473 ( 0.142 -0.246 -0.184) 0.338 2.473 ( -0.142 0.246 0.184) 0.338 2.515 ( 0.080 -0.138 -0.116) 0.197 2.515 ( -0.080 0.138 0.116) 0.197 2.603 ( 0.015 -0.026 -4.182) 4.182 2.603 ( -0.015 0.026 4.182) 4.182 2.684 ( -0.036 0.062 -2.111) 2.113 2.684 ( 0.036 -0.062 2.111) 2.113 2.743 ( -0.129 0.223 -2.605) 2.618 2.743 ( 0.129 -0.223 2.605) 2.618 2.790 ( 0.766 -1.327 -3.793) 4.091 2.790 ( -0.766 1.327 3.793) 4.091 2.967 ( -0.079 0.137 -0.593) 0.614 2.967 ( 0.079 -0.137 0.593) 0.614 3.018 ( -0.104 0.180 -0.370) 0.425 3.018 ( 0.104 -0.180 0.370) 0.425 3.073 ( 0.229 -0.396 -1.867) 1.922 3.073 ( -0.229 0.396 1.867) 1.922 3.138 ( -0.002 0.003 -0.117) 0.117 3.138 ( 0.002 -0.003 0.117) 0.117 3.153 ( -0.016 0.028 -1.244) 1.244 3.153 ( 0.016 -0.028 1.244) 1.244 3.179 ( -0.224 0.389 -2.470) 2.511 3.179 ( 0.224 -0.389 2.470) 2.511 3.253 ( 0.008 -0.014 -1.237) 1.237 3.253 ( -0.008 0.014 1.237) 1.237 3.268 ( 0.152 -0.263 -1.306) 1.341 3.268 ( -0.152 0.263 1.306) 1.341 3.294 ( -0.001 0.001 -1.369) 1.369 3.294 ( 0.001 -0.001 1.369) 1.369 3.356 ( 0.078 -0.135 -2.523) 2.528 3.356 ( -0.078 0.135 2.523) 2.528 3.383 ( 0.112 -0.194 -1.546) 1.562 3.383 ( -0.112 0.194 1.546) 1.562 3.400 ( -0.091 0.157 -3.553) 3.558 3.400 ( 0.091 -0.157 3.553) 3.558 3.459 ( 0.069 -0.120 -1.262) 1.270 3.459 ( -0.069 0.120 1.262) 1.270 3.480 ( -0.112 0.194 -0.715) 0.749 3.480 ( 0.112 -0.194 0.715) 0.749 3.494 ( 0.391 -0.678 -1.345) 1.556 3.494 ( -0.391 0.678 1.345) 1.556 3.576 ( 0.029 -0.050 -0.740) 0.742 3.576 ( -0.029 0.050 0.740) 0.742 3.608 ( -0.117 0.202 -0.897) 0.927 3.608 ( 0.117 -0.202 0.897) 0.927 3.636 ( 0.378 -0.654 -0.966) 1.226 3.636 ( -0.378 0.654 0.966) 1.226 3.761 ( 0.008 -0.013 -0.446) 0.446 3.761 ( -0.008 0.013 0.446) 0.446 3.772 ( 0.007 -0.013 -0.283) 0.284 3.772 ( -0.007 0.013 0.283) 0.284 3.818 ( -0.142 0.245 -0.527) 0.598 3.818 ( 0.142 -0.245 0.527) 0.598 3.886 ( 0.062 -0.107 -0.526) 0.540 3.886 ( -0.062 0.107 0.526) 0.540 3.901 ( 0.048 -0.082 -0.157) 0.184 3.901 ( -0.048 0.082 0.157) 0.184 3.920 ( -0.065 0.113 -1.621) 1.626 3.920 ( 0.065 -0.113 1.621) 1.626 3.976 ( 0.063 -0.109 -1.050) 1.057 3.976 ( -0.063 0.109 1.050) 1.057 3.985 ( 0.118 -0.205 -1.309) 1.330 3.985 ( -0.118 0.205 1.309) 1.330 3.995 ( -0.082 0.141 -0.716) 0.734 3.995 ( 0.082 -0.141 0.716) 0.734 4.270 ( -0.017 0.030 -0.638) 0.639 4.270 ( 0.017 -0.030 0.638) 0.639 4.280 ( -0.040 0.069 -0.433) 0.441 4.280 ( 0.040 -0.069 0.433) 0.441 4.296 ( -0.047 0.082 -0.967) 0.972 4.296 ( 0.047 -0.082 0.967) 0.972 4.413 ( 0.012 -0.021 -1.584) 1.584 4.413 ( -0.012 0.021 1.584) 1.584 4.420 ( -0.005 0.009 -1.196) 1.196 4.420 ( 0.005 -0.009 1.196) 1.196 4.531 ( 0.085 -0.147 -0.999) 1.014 4.531 ( -0.085 0.147 0.999) 1.014 4.589 ( -0.020 0.035 -0.673) 0.675 4.589 ( 0.020 -0.035 0.674) 0.675 4.598 ( -0.008 0.014 -0.350) 0.350 4.598 ( 0.008 -0.014 0.350) 0.350 4.623 ( 0.085 -0.148 -0.523) 0.551 4.623 ( -0.085 0.148 0.523) 0.551 4.723 ( -0.010 0.017 -0.476) 0.477 4.723 ( 0.010 -0.017 0.476) 0.477 4.728 ( -0.003 0.006 -0.526) 0.526 4.728 ( 0.003 -0.006 0.526) 0.526 4.763 ( 0.080 -0.139 -1.468) 1.477 4.763 ( -0.080 0.139 1.468) 1.477 4.943 ( 0.087 -0.151 -4.096) 4.099 4.943 ( -0.087 0.151 4.096) 4.099 4.958 ( 0.079 -0.137 -3.902) 3.905 4.958 ( -0.079 0.137 3.902) 3.905 4.982 ( -0.119 0.206 -4.669) 4.675 4.982 ( 0.119 -0.206 4.669) 4.675 5.205 ( 0.029 -0.051 -0.836) 0.838 5.205 ( -0.029 0.051 0.836) 0.838 5.214 ( 0.123 -0.213 -0.199) 0.316 5.214 ( -0.123 0.213 0.199) 0.316 5.224 ( 0.013 -0.023 -0.152) 0.154 5.224 ( -0.013 0.023 0.152) 0.154 5.838 ( 0.047 -0.081 -1.192) 1.196 5.838 ( -0.047 0.081 1.192) 1.196 5.854 ( 0.051 -0.089 -1.765) 1.768 5.854 ( -0.051 0.089 1.765) 1.768 5.903 ( -0.032 0.055 -1.868) 1.869 5.903 ( 0.032 -0.055 1.868) 1.869 6.199 ( -0.146 0.253 -12.812) 12.815 6.199 ( 0.146 -0.253 12.812) 12.815 6.250 ( -0.170 0.294 -6.313) 6.323 6.250 ( 0.170 -0.294 6.313) 6.323 6.316 ( 0.314 -0.545 -8.441) 8.464 6.316 ( -0.314 0.545 8.441) 8.464 6.576 ( -0.111 0.192 -13.124) 13.126 6.576 ( 0.111 -0.192 13.124) 13.126 6.646 ( -0.163 0.282 -7.687) 7.694 6.646 ( 0.163 -0.282 7.687) 7.694 6.717 ( 0.091 -0.158 -6.085) 6.088 6.717 ( -0.091 0.158 6.085) 6.088 7.285 ( 0.043 -0.075 -0.917) 0.921 7.285 ( -0.043 0.075 0.917) 0.921 7.293 ( 0.042 -0.073 -0.536) 0.543 7.293 ( -0.042 0.073 0.536) 0.543 7.307 ( -0.066 0.115 -0.597) 0.611 7.307 ( 0.066 -0.115 0.597) 0.611 7.572 ( 0.094 -0.162 -1.257) 1.271 7.572 ( -0.094 0.162 1.257) 1.271 7.585 ( 0.117 -0.202 -1.142) 1.166 7.585 ( -0.117 0.202 1.142) 1.166 7.608 ( -0.191 0.331 -1.101) 1.165 7.608 ( 0.191 -0.331 1.101) 1.165 8.269 ( -0.028 0.049 -4.102) 4.103 8.269 ( 0.028 -0.049 4.102) 4.103 8.310 ( 0.084 -0.146 -4.345) 4.349 8.310 ( -0.084 0.146 4.345) 4.349 8.431 ( -0.002 0.004 -1.336) 1.336 8.431 ( 0.002 -0.004 1.336) 1.336 8.851 ( -0.031 0.054 -3.212) 3.212 8.851 ( 0.031 -0.054 3.212) 3.212 8.866 ( -0.020 0.035 -2.624) 2.624 8.866 ( 0.020 -0.035 2.624) 2.624 8.907 ( 0.076 -0.132 -2.662) 2.666 8.907 ( -0.076 0.132 2.662) 2.666 9.456 ( -0.019 0.034 -1.917) 1.918 9.456 ( 0.019 -0.034 1.917) 1.918 9.470 ( -0.022 0.038 -1.215) 1.216 9.470 ( 0.022 -0.038 1.215) 1.216 9.519 ( 0.011 -0.019 -0.806) 0.806 9.519 ( -0.011 0.019 0.806) 0.806 10.070 ( 0.021 -0.036 -2.817) 2.817 10.070 ( -0.021 0.036 2.817) 2.817 10.089 ( 0.037 -0.064 -2.621) 2.622 10.089 ( -0.037 0.064 2.621) 2.622 10.102 ( -0.060 0.104 -2.525) 2.528 10.102 ( 0.060 -0.104 2.525) 2.528 10.399 ( -0.057 0.099 -0.154) 0.192 10.399 ( 0.057 -0.099 0.154) 0.192 10.409 ( 0.054 -0.093 -0.019) 0.109 10.409 ( -0.054 0.093 0.019) 0.109 10.472 ( 0.102 -0.177 -0.344) 0.400 10.472 ( -0.102 0.177 0.344) 0.400 ======================= Grid point 50 (13/13) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-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 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 1.106 1.916 -0.782) 2.347 0.359 ( -0.251 -0.436 1.236) 1.334 0.467 ( 1.236 2.142 0.359) 2.499 0.506 ( -0.128 -0.222 -3.152) 3.162 0.535 ( -0.201 -0.349 -3.242) 3.267 0.538 ( 0.497 0.861 1.163) 1.530 0.584 ( 1.035 1.793 4.796) 5.224 0.637 ( 0.426 0.737 -1.165) 1.443 0.655 ( 0.605 1.049 2.488) 2.767 0.662 ( -0.700 -1.212 -1.454) 2.018 0.700 ( -0.352 -0.610 -1.290) 1.469 0.700 ( -1.154 -1.998 3.935) 4.561 0.805 ( -0.135 -0.233 0.434) 0.511 0.842 ( -0.919 -1.592 -3.021) 3.537 0.870 ( 0.163 0.283 2.667) 2.687 0.883 ( 1.051 1.820 -1.848) 2.798 0.930 ( -0.994 -1.721 3.192) 3.760 0.932 ( -0.764 -1.323 -0.370) 1.571 1.052 ( -0.509 -0.882 -0.315) 1.066 1.057 ( -0.603 -1.044 -3.457) 3.661 1.061 ( -0.818 -1.417 -0.534) 1.721 1.104 ( 0.410 0.710 0.378) 0.902 1.164 ( 0.099 0.171 -0.077) 0.212 1.199 ( -0.236 -0.409 -1.947) 2.003 1.204 ( -0.374 -0.647 -0.044) 0.748 1.219 ( 0.098 0.169 0.339) 0.391 1.238 ( -0.552 -0.957 -1.912) 2.208 1.238 ( -0.457 -0.791 -1.527) 1.779 1.301 ( 0.495 0.857 0.340) 1.047 1.308 ( 0.759 1.315 2.352) 2.800 1.319 ( -0.359 -0.621 2.684) 2.779 1.328 ( -0.078 -0.135 2.695) 2.699 1.350 ( 0.161 0.280 0.325) 0.458 1.352 ( 0.230 0.398 -0.914) 1.023 1.422 ( 0.918 1.591 -5.356) 5.662 1.439 ( -0.043 -0.074 2.168) 2.170 1.468 ( 0.152 0.264 -3.109) 3.124 1.515 ( 0.949 1.644 -0.226) 1.912 1.537 ( -0.769 -1.332 -1.109) 1.896 1.541 ( 0.858 1.487 5.649) 5.904 1.583 ( 0.933 1.617 -1.901) 2.664 1.590 ( 0.259 0.448 7.124) 7.142 1.605 ( 0.106 0.183 4.236) 4.241 1.630 ( -0.005 -0.009 -11.202) 11.202 1.638 ( 0.097 0.169 -1.467) 1.480 1.686 ( -1.089 -1.887 -1.401) 2.590 1.695 ( 1.138 1.972 -1.258) 2.601 1.707 ( 0.094 0.164 4.107) 4.111 1.743 ( 0.221 0.383 -0.787) 0.903 1.772 ( -0.311 -0.539 3.422) 3.479 1.796 ( -0.677 -1.173 0.986) 1.675 1.810 ( -1.897 -3.286 0.165) 3.798 1.841 ( 0.155 0.268 -0.789) 0.848 1.873 ( -1.128 -1.954 2.372) 3.274 1.946 ( 0.637 1.104 0.254) 1.300 1.953 ( 0.508 0.880 -1.630) 1.921 1.964 ( -0.100 -0.173 -2.086) 2.095 1.986 ( 0.616 1.067 -0.764) 1.450 1.991 ( 0.471 0.815 1.132) 1.472 2.008 ( 0.379 0.657 0.704) 1.035 2.075 ( -0.739 -1.280 0.457) 1.547 2.082 ( -0.958 -1.658 -1.664) 2.537 2.125 ( -0.115 -0.200 4.700) 4.706 2.162 ( 0.403 0.698 0.761) 1.108 2.165 ( 0.683 1.183 0.442) 1.435 2.172 ( 0.179 0.309 -4.373) 4.388 2.325 ( 0.102 0.177 -2.686) 2.694 2.346 ( -0.160 -0.278 -1.178) 1.221 2.365 ( 0.468 0.811 -2.513) 2.682 2.379 ( 0.438 0.759 0.211) 0.901 2.395 ( -0.794 -1.375 4.278) 4.564 2.411 ( -0.528 -0.914 -4.532) 4.654 2.472 ( 0.099 0.171 1.566) 1.579 2.480 ( -0.115 -0.199 2.528) 2.538 2.511 ( 0.604 1.046 1.373) 1.829 2.514 ( 0.395 0.683 1.203) 1.439 2.602 ( -0.699 -1.211 -4.478) 4.691 2.603 ( -1.039 -1.799 4.514) 4.969 2.687 ( 0.021 0.036 0.638) 0.640 2.690 ( -0.005 -0.009 -1.763) 1.763 2.733 ( -0.131 -0.227 1.756) 1.776 2.739 ( -0.304 -0.526 -2.260) 2.340 2.778 ( 0.235 0.407 -3.558) 3.589 2.811 ( 0.811 1.405 3.843) 4.171 2.964 ( -0.342 -0.592 -0.007) 0.683 2.965 ( -0.353 -0.612 -1.231) 1.420 3.020 ( 0.453 0.784 -0.491) 1.030 3.021 ( 0.470 0.814 -1.171) 1.502 3.067 ( -0.178 -0.309 -1.091) 1.148 3.078 ( 0.091 0.158 2.406) 2.412 3.138 ( -0.109 -0.189 0.696) 0.729 3.139 ( -0.175 -0.303 0.451) 0.571 3.152 ( -0.052 -0.090 0.915) 0.921 3.152 ( -0.092 -0.160 -0.914) 0.932 3.173 ( -0.071 -0.122 2.135) 2.140 3.184 ( 0.140 0.243 -2.770) 2.784 3.254 ( -0.089 -0.154 -0.597) 0.623 3.257 ( -0.095 -0.164 1.457) 1.470 3.259 ( -0.149 -0.258 -0.228) 0.375 3.268 ( -0.056 -0.096 1.232) 1.237 3.296 ( 0.163 0.283 -1.113) 1.160 3.296 ( 0.138 0.238 0.201) 0.341 3.359 ( 0.178 0.309 -2.046) 2.077 3.362 ( 0.226 0.392 1.615) 1.677 3.377 ( 0.211 0.366 -1.196) 1.268 3.379 ( 0.293 0.508 2.593) 2.659 3.400 ( -0.406 -0.704 3.293) 3.392 3.403 ( -0.206 -0.358 -4.044) 4.065 3.460 ( 0.105 0.182 -0.960) 0.983 3.465 ( 0.105 0.181 0.531) 0.570 3.470 ( -0.046 -0.079 -1.259) 1.262 3.480 ( -0.032 -0.055 1.318) 1.320 3.486 ( -0.480 -0.831 -2.054) 2.267 3.504 ( -0.051 -0.088 2.614) 2.616 3.575 ( 0.082 0.141 -0.116) 0.200 3.578 ( -0.091 -0.157 -1.095) 1.110 3.601 ( 0.534 0.925 -0.498) 1.178 3.614 ( 0.310 0.538 1.002) 1.178 3.627 ( -0.523 -0.906 -1.365) 1.720 3.645 ( 0.068 0.118 0.991) 1.001 3.761 ( 0.009 0.015 0.215) 0.215 3.761 ( -0.033 -0.057 -0.153) 0.167 3.772 ( 0.154 0.266 -0.179) 0.356 3.773 ( 0.110 0.190 0.070) 0.230 3.814 ( -0.142 -0.247 0.638) 0.699 3.821 ( 0.006 0.010 -0.476) 0.476 3.886 ( 0.131 0.226 -0.085) 0.275 3.890 ( 0.026 0.045 0.557) 0.559 3.897 ( 0.393 0.680 0.526) 0.945 3.901 ( 0.295 0.512 -0.802) 0.996 3.919 ( -0.455 -0.788 1.917) 2.122 3.922 ( -0.332 -0.575 -1.827) 1.944 3.975 ( 0.017 0.030 -1.711) 1.711 3.978 ( -0.099 -0.171 -1.302) 1.317 3.983 ( 0.151 0.261 0.977) 1.023 3.988 ( 0.118 0.204 1.323) 1.344 3.993 ( -0.214 -0.370 1.192) 1.266 3.997 ( -0.085 -0.148 -0.467) 0.498 4.268 ( 0.074 0.128 -0.570) 0.589 4.271 ( -0.056 -0.097 -0.196) 0.226 4.279 ( 0.334 0.578 0.691) 0.961 4.284 ( 0.193 0.333 0.185) 0.427 4.294 ( -0.240 -0.416 1.055) 1.159 4.297 ( -0.152 -0.262 -0.891) 0.941 4.411 ( -0.046 -0.079 -0.122) 0.152 4.412 ( -0.086 -0.150 1.078) 1.092 4.421 ( 0.114 0.197 0.094) 0.246 4.422 ( 0.071 0.123 -0.726) 0.739 4.529 ( 0.001 0.001 -0.980) 0.980 4.533 ( 0.089 0.155 1.021) 1.037 4.588 ( -0.057 -0.099 0.300) 0.321 4.589 ( -0.087 -0.151 -0.297) 0.345 4.598 ( 0.083 0.143 -0.244) 0.295 4.599 ( 0.042 0.073 0.061) 0.104 4.621 ( -0.119 -0.206 -0.690) 0.730 4.625 ( -0.022 -0.038 0.370) 0.372 4.722 ( -0.013 -0.023 0.606) 0.606 4.723 ( -0.034 -0.059 0.339) 0.346 4.728 ( 0.076 0.131 -0.579) 0.599 4.728 ( 0.054 0.093 -0.275) 0.295 4.761 ( -0.103 -0.178 -1.459) 1.474 4.765 ( -0.017 -0.030 1.474) 1.474 4.942 ( 0.096 0.166 -3.294) 3.299 4.946 ( -0.008 -0.013 0.344) 0.344 4.955 ( 0.328 0.569 3.479) 3.540 4.957 ( 0.198 0.342 -0.339) 0.521 4.980 ( -0.379 -0.656 4.807) 4.866 4.985 ( -0.160 -0.277 -4.871) 4.881 5.205 ( 0.060 0.104 -0.390) 0.408 5.208 ( -0.041 -0.071 0.061) 0.102 5.209 ( 0.089 0.154 0.306) 0.354 5.216 ( 0.164 0.284 -0.206) 0.388 5.223 ( -0.164 -0.284 0.542) 0.634 5.224 ( -0.166 -0.287 -0.359) 0.489 5.838 ( 0.085 0.147 -0.799) 0.817 5.840 ( 0.070 0.122 0.586) 0.603 5.852 ( 0.236 0.409 -0.653) 0.806 5.853 ( 0.253 0.439 1.020) 1.139 5.902 ( -0.316 -0.548 1.749) 1.860 5.904 ( -0.259 -0.449 -1.961) 2.029 6.204 ( 0.558 0.967 7.574) 7.656 6.215 ( 0.263 0.456 -2.795) 2.844 6.234 ( 1.251 2.167 -7.853) 8.242 6.244 ( 0.862 1.493 2.575) 3.099 6.310 ( -1.507 -2.611 -7.874) 8.431 6.324 ( -0.909 -1.575 8.252) 8.450 6.588 ( 0.832 1.441 10.723) 10.852 6.604 ( 1.065 1.844 -8.618) 8.877 6.606 ( 0.878 1.520 -5.250) 5.536 6.623 ( 1.123 1.945 2.421) 3.302 6.727 ( -2.709 -4.692 -10.209) 11.558 6.730 ( -2.611 -4.522 11.088) 12.256 7.284 ( 0.060 0.104 -0.733) 0.743 7.286 ( 0.003 0.005 0.036) 0.036 7.291 ( 0.198 0.343 0.582) 0.703 7.292 ( 0.129 0.224 -0.064) 0.266 7.306 ( -0.307 -0.532 0.603) 0.860 7.309 ( -0.184 -0.318 -0.491) 0.613 7.571 ( 0.070 0.121 -1.041) 1.050 7.575 ( -0.060 -0.103 -0.169) 0.206 7.582 ( 0.338 0.586 1.062) 1.259 7.586 ( 0.193 0.335 0.172) 0.423 7.604 ( -0.540 -0.935 1.209) 1.621 7.613 ( -0.209 -0.362 -1.237) 1.306 8.270 ( 0.117 0.202 1.875) 1.889 8.271 ( 0.068 0.118 -1.614) 1.620 8.306 ( 0.594 1.029 -5.625) 5.749 8.310 ( 0.642 1.112 5.394) 5.545 8.431 ( -0.803 -1.391 -2.657) 3.105 8.431 ( -0.808 -1.400 2.687) 3.136 8.853 ( 0.187 0.325 2.163) 2.196 8.855 ( 0.148 0.257 -2.443) 2.461 8.862 ( 0.247 0.427 -2.098) 2.155 8.862 ( 0.161 0.279 2.156) 2.180 8.906 ( -0.458 -0.793 -2.504) 2.666 8.909 ( -0.337 -0.583 2.656) 2.740 9.459 ( 0.214 0.370 1.496) 1.556 9.461 ( 0.236 0.409 -1.065) 1.165 9.464 ( 0.191 0.331 -0.431) 0.576 9.466 ( 0.190 0.329 -0.065) 0.385 9.519 ( -0.473 -0.820 -1.074) 1.431 9.520 ( -0.475 -0.823 1.168) 1.506 10.074 ( 0.278 0.482 -2.770) 2.825 10.076 ( 0.280 0.485 1.821) 1.905 10.081 ( 0.366 0.633 2.470) 2.576 10.082 ( 0.310 0.536 -1.812) 1.915 10.105 ( -0.625 -1.083 2.737) 3.009 10.106 ( -0.524 -0.908 -2.555) 2.762 10.399 ( 0.082 0.143 0.457) 0.486 10.401 ( 0.054 0.094 0.426) 0.440 10.407 ( 0.116 0.200 -0.345) 0.416 10.408 ( 0.150 0.259 -0.191) 0.355 10.470 ( -0.332 -0.575 -0.504) 0.833 10.474 ( -0.203 -0.351 0.142) 0.429 =================== 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 3/14976 10.0 0.177 0.177 0.230 0.000 -0.000 0.000 3/14976 20.0 0.067 0.067 0.159 0.000 -0.000 0.000 3/14976 30.0 0.043 0.043 0.146 0.000 -0.000 0.000 3/14976 40.0 0.033 0.033 0.151 0.000 -0.000 0.000 3/14976 50.0 0.027 0.027 0.163 0.000 -0.000 0.000 3/14976 60.0 0.024 0.024 0.175 -0.000 -0.000 0.000 3/14976 70.0 0.021 0.021 0.184 -0.000 -0.000 0.000 3/14976 80.0 0.019 0.019 0.187 -0.000 -0.000 0.000 3/14976 90.0 0.018 0.018 0.187 -0.000 -0.000 0.000 3/14976 100.0 0.017 0.017 0.185 -0.000 -0.000 0.000 3/14976 110.0 0.016 0.016 0.181 -0.000 -0.000 0.000 3/14976 120.0 0.015 0.015 0.175 -0.000 -0.000 0.000 3/14976 130.0 0.014 0.014 0.170 -0.000 -0.000 0.000 3/14976 140.0 0.013 0.013 0.164 -0.000 -0.000 0.000 3/14976 150.0 0.012 0.012 0.158 -0.000 -0.000 0.000 3/14976 160.0 0.012 0.012 0.152 -0.000 -0.000 0.000 3/14976 170.0 0.011 0.011 0.146 -0.000 -0.000 0.000 3/14976 180.0 0.011 0.011 0.141 -0.000 -0.000 0.000 3/14976 190.0 0.010 0.010 0.136 -0.000 -0.000 0.000 3/14976 200.0 0.010 0.010 0.131 -0.000 -0.000 0.000 3/14976 210.0 0.009 0.009 0.126 -0.000 -0.000 0.000 3/14976 220.0 0.009 0.009 0.122 -0.000 -0.000 0.000 3/14976 230.0 0.009 0.009 0.118 -0.000 -0.000 0.000 3/14976 240.0 0.008 0.008 0.114 -0.000 -0.000 0.000 3/14976 250.0 0.008 0.008 0.110 -0.000 -0.000 0.000 3/14976 260.0 0.008 0.008 0.106 -0.000 -0.000 0.000 3/14976 270.0 0.008 0.008 0.103 -0.000 -0.000 0.000 3/14976 280.0 0.007 0.007 0.100 -0.000 -0.000 0.000 3/14976 290.0 0.007 0.007 0.097 -0.000 -0.000 0.000 3/14976 300.0 0.007 0.007 0.094 -0.000 -0.000 0.000 3/14976 310.0 0.007 0.007 0.092 -0.000 -0.000 0.000 3/14976 320.0 0.006 0.006 0.089 -0.000 -0.000 0.000 3/14976 330.0 0.006 0.006 0.087 -0.000 -0.000 0.000 3/14976 340.0 0.006 0.006 0.085 -0.000 -0.000 0.000 3/14976 350.0 0.006 0.006 0.082 -0.000 -0.000 0.000 3/14976 360.0 0.006 0.006 0.080 -0.000 -0.000 0.000 3/14976 370.0 0.006 0.006 0.078 -0.000 -0.000 0.000 3/14976 380.0 0.006 0.006 0.076 -0.000 -0.000 0.000 3/14976 390.0 0.005 0.005 0.075 -0.000 -0.000 0.000 3/14976 400.0 0.005 0.005 0.073 -0.000 -0.000 0.000 3/14976 410.0 0.005 0.005 0.071 -0.000 -0.000 0.000 3/14976 420.0 0.005 0.005 0.070 -0.000 -0.000 0.000 3/14976 430.0 0.005 0.005 0.068 -0.000 -0.000 0.000 3/14976 440.0 0.005 0.005 0.067 -0.000 -0.000 0.000 3/14976 450.0 0.005 0.005 0.065 -0.000 -0.000 0.000 3/14976 460.0 0.005 0.005 0.064 -0.000 -0.000 0.000 3/14976 470.0 0.005 0.005 0.063 -0.000 -0.000 0.000 3/14976 480.0 0.004 0.004 0.062 -0.000 -0.000 0.000 3/14976 490.0 0.004 0.004 0.060 -0.000 -0.000 0.000 3/14976 500.0 0.004 0.004 0.059 -0.000 -0.000 0.000 3/14976 510.0 0.004 0.004 0.058 -0.000 -0.000 0.000 3/14976 520.0 0.004 0.004 0.057 -0.000 -0.000 0.000 3/14976 530.0 0.004 0.004 0.056 -0.000 -0.000 0.000 3/14976 540.0 0.004 0.004 0.055 -0.000 -0.000 0.000 3/14976 550.0 0.004 0.004 0.054 -0.000 -0.000 0.000 3/14976 560.0 0.004 0.004 0.053 -0.000 -0.000 0.000 3/14976 570.0 0.004 0.004 0.052 -0.000 -0.000 0.000 3/14976 580.0 0.004 0.004 0.052 -0.000 -0.000 0.000 3/14976 590.0 0.004 0.004 0.051 -0.000 -0.000 0.000 3/14976 600.0 0.004 0.004 0.050 -0.000 -0.000 0.000 3/14976 610.0 0.004 0.004 0.049 -0.000 -0.000 0.000 3/14976 620.0 0.003 0.003 0.048 -0.000 -0.000 0.000 3/14976 630.0 0.003 0.003 0.048 -0.000 -0.000 0.000 3/14976 640.0 0.003 0.003 0.047 -0.000 -0.000 0.000 3/14976 650.0 0.003 0.003 0.046 -0.000 -0.000 0.000 3/14976 660.0 0.003 0.003 0.046 -0.000 -0.000 0.000 3/14976 670.0 0.003 0.003 0.045 -0.000 -0.000 0.000 3/14976 680.0 0.003 0.003 0.044 -0.000 -0.000 0.000 3/14976 690.0 0.003 0.003 0.044 -0.000 -0.000 0.000 3/14976 700.0 0.003 0.003 0.043 -0.000 -0.000 0.000 3/14976 710.0 0.003 0.003 0.042 -0.000 -0.000 0.000 3/14976 720.0 0.003 0.003 0.042 -0.000 -0.000 0.000 3/14976 730.0 0.003 0.003 0.041 -0.000 -0.000 0.000 3/14976 740.0 0.003 0.003 0.041 -0.000 -0.000 0.000 3/14976 750.0 0.003 0.003 0.040 -0.000 -0.000 0.000 3/14976 760.0 0.003 0.003 0.040 -0.000 -0.000 0.000 3/14976 770.0 0.003 0.003 0.039 -0.000 -0.000 0.000 3/14976 780.0 0.003 0.003 0.039 -0.000 -0.000 0.000 3/14976 790.0 0.003 0.003 0.038 -0.000 -0.000 0.000 3/14976 800.0 0.003 0.003 0.038 -0.000 -0.000 0.000 3/14976 810.0 0.003 0.003 0.037 -0.000 -0.000 0.000 3/14976 820.0 0.003 0.003 0.037 -0.000 -0.000 0.000 3/14976 830.0 0.003 0.003 0.036 -0.000 -0.000 0.000 3/14976 840.0 0.003 0.003 0.036 -0.000 -0.000 0.000 3/14976 850.0 0.003 0.003 0.036 -0.000 -0.000 0.000 3/14976 860.0 0.003 0.003 0.035 -0.000 -0.000 0.000 3/14976 870.0 0.002 0.002 0.035 -0.000 -0.000 0.000 3/14976 880.0 0.002 0.002 0.034 -0.000 -0.000 0.000 3/14976 890.0 0.002 0.002 0.034 -0.000 -0.000 0.000 3/14976 900.0 0.002 0.002 0.034 -0.000 -0.000 0.000 3/14976 910.0 0.002 0.002 0.033 -0.000 -0.000 0.000 3/14976 920.0 0.002 0.002 0.033 -0.000 -0.000 0.000 3/14976 930.0 0.002 0.002 0.033 -0.000 -0.000 0.000 3/14976 940.0 0.002 0.002 0.032 -0.000 -0.000 0.000 3/14976 950.0 0.002 0.002 0.032 -0.000 -0.000 0.000 3/14976 960.0 0.002 0.002 0.032 -0.000 -0.000 0.000 3/14976 970.0 0.002 0.002 0.031 -0.000 -0.000 0.000 3/14976 980.0 0.002 0.002 0.031 -0.000 -0.000 0.000 3/14976 990.0 0.002 0.002 0.031 -0.000 -0.000 0.000 3/14976 1000.0 0.002 0.002 0.030 -0.000 -0.000 0.000 3/14976 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:57:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|