----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:34:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.395286910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.538988860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.186647080000000 Atomic positions (fractional): *1 O 0.75689899208210 0.17809126228395 0.19058567626892 15.999 2 O 0.25689899208210 0.32190873771605 0.80941432373108 15.999 3 O 0.74310100791790 0.82190873771605 0.69058567626892 15.999 4 O 0.24310100791790 0.67809126228395 0.30941432373108 15.999 5 O 0.24310100791790 0.82190873771605 0.80941432373108 15.999 6 O 0.74310100791790 0.67809126228395 0.19058567626892 15.999 7 O 0.25689899208210 0.17809126228395 0.30941432373108 15.999 8 O 0.75689899208210 0.32190873771605 0.69058567626892 15.999 *9 O 0.78707975334307 0.29083246881313 0.98566602878221 15.999 10 O 0.28707975334307 0.20916753118687 0.01433397121779 15.999 11 O 0.71292024665693 0.70916753118687 0.48566602878221 15.999 12 O 0.21292024665693 0.79083246881313 0.51433397121779 15.999 13 O 0.21292024665693 0.70916753118687 0.01433397121779 15.999 14 O 0.71292024665693 0.79083246881313 0.98566602878221 15.999 15 O 0.28707975334307 0.29083246881313 0.51433397121779 15.999 *16 O 0.90687916464601 0.52180479718675 0.32485812557886 15.999 17 O 0.78707975334307 0.20916753118687 0.48566602878221 15.999 *18 O 0.25363399830952 0.13603183573500 0.77585925193803 15.999 19 O 0.74636600169048 0.63603183573500 0.72414074806197 15.999 20 O 0.24636600169048 0.86396816426500 0.27585925193803 15.999 21 O 0.24636600169048 0.63603183573500 0.77585925193803 15.999 22 O 0.74636600169048 0.86396816426500 0.22414074806197 15.999 23 O 0.25363399830952 0.36396816426500 0.27585925193803 15.999 24 O 0.75363399830952 0.13603183573500 0.72414074806197 15.999 *25 O 0.61759763898198 0.06593091565591 0.94319674391166 15.999 26 O 0.11759763898198 0.43406908434409 0.05680325608834 15.999 27 O 0.88240236101802 0.93406908434409 0.44319674391166 15.999 28 O 0.38240236101802 0.56593091565591 0.55680325608834 15.999 29 O 0.38240236101802 0.93406908434409 0.05680325608834 15.999 30 O 0.88240236101802 0.56593091565591 0.94319674391166 15.999 31 O 0.11759763898198 0.06593091565591 0.55680325608834 15.999 32 O 0.61759763898198 0.43406908434409 0.44319674391166 15.999 33 O 0.90687916464601 0.97819520281325 0.82485812557886 15.999 34 O 0.40687916464601 0.52180479718675 0.17514187442114 15.999 35 O 0.59312083535399 0.02180479718675 0.32485812557886 15.999 36 O 0.09312083535399 0.47819520281325 0.67514187442114 15.999 37 O 0.09312083535399 0.02180479718675 0.17514187442114 15.999 38 O 0.59312083535399 0.47819520281325 0.82485812557886 15.999 39 O 0.40687916464601 0.97819520281325 0.67514187442114 15.999 40 O 0.75363399830952 0.36396816426500 0.22414074806197 15.999 *41 Ca 0.55756876630495 0.59181025234670 0.35861363703486 40.078 42 Ca 0.05756876630495 0.90818974765330 0.64138636296514 40.078 43 Ca 0.94243123369505 0.40818974765330 0.85861363703486 40.078 44 Ca 0.44243123369505 0.09181025234670 0.14138636296514 40.078 45 Ca 0.44243123369505 0.40818974765330 0.64138636296514 40.078 46 Ca 0.94243123369505 0.09181025234670 0.35861363703486 40.078 47 Ca 0.05756876630495 0.59181025234670 0.14138636296514 40.078 48 Ca 0.55756876630495 0.90818974765330 0.85861363703486 40.078 *49 Se 0.89545603590162 0.26929838206458 0.13268632975909 78.960 50 Se 0.39545603590162 0.23070161793542 0.86731367024091 78.960 51 Se 0.60454396409838 0.73070161793542 0.63268632975909 78.960 52 Se 0.10454396409838 0.76929838206458 0.36731367024091 78.960 53 Se 0.10454396409838 0.73070161793542 0.86731367024091 78.960 54 Se 0.60454396409838 0.76929838206458 0.13268632975909 78.960 55 Se 0.39545603590162 0.26929838206458 0.36731367024091 78.960 56 Se 0.89545603590162 0.23070161793542 0.63268632975909 78.960 *57 Se 0.85615994652046 0.41346617914792 0.37692317244507 78.960 58 Se 0.35615994652046 0.08653382085208 0.62307682755493 78.960 59 Se 0.64384005347954 0.58653382085208 0.87692317244507 78.960 60 Se 0.14384005347955 0.91346617914792 0.12307682755493 78.960 61 Se 0.14384005347955 0.58653382085208 0.62307682755493 78.960 62 Se 0.64384005347954 0.91346617914792 0.37692317244507 78.960 63 Se 0.35615994652046 0.41346617914792 0.12307682755493 78.960 64 Se 0.85615994652046 0.08653382085208 0.87692317244507 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.395286910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.538988860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.186647080000000 Atomic positions (fractional): *1 O 0.75689899208210 0.17809126228395 0.19058567626892 15.999 > 1 2 O 0.25689899208210 0.32190873771605 0.80941432373108 15.999 > 2 3 O 0.74310100791790 0.82190873771605 0.69058567626892 15.999 > 3 4 O 0.24310100791790 0.67809126228395 0.30941432373108 15.999 > 4 5 O 0.24310100791790 0.82190873771605 0.80941432373108 15.999 > 5 6 O 0.74310100791790 0.67809126228395 0.19058567626892 15.999 > 6 7 O 0.25689899208210 0.17809126228395 0.30941432373108 15.999 > 7 8 O 0.75689899208210 0.32190873771605 0.69058567626892 15.999 > 8 *9 O 0.78707975334307 0.29083246881313 0.98566602878221 15.999 > 9 10 O 0.28707975334307 0.20916753118687 0.01433397121779 15.999 > 10 11 O 0.71292024665693 0.70916753118687 0.48566602878221 15.999 > 11 12 O 0.21292024665693 0.79083246881313 0.51433397121779 15.999 > 12 13 O 0.21292024665693 0.70916753118687 0.01433397121779 15.999 > 13 14 O 0.71292024665693 0.79083246881313 0.98566602878221 15.999 > 14 15 O 0.28707975334307 0.29083246881313 0.51433397121779 15.999 > 15 *16 O 0.90687916464601 0.52180479718675 0.32485812557886 15.999 > 16 17 O 0.78707975334307 0.20916753118687 0.48566602878221 15.999 > 17 *18 O 0.25363399830952 0.13603183573500 0.77585925193803 15.999 > 18 19 O 0.74636600169048 0.63603183573500 0.72414074806197 15.999 > 19 20 O 0.24636600169048 0.86396816426500 0.27585925193803 15.999 > 20 21 O 0.24636600169048 0.63603183573500 0.77585925193803 15.999 > 21 22 O 0.74636600169048 0.86396816426500 0.22414074806197 15.999 > 22 23 O 0.25363399830952 0.36396816426500 0.27585925193803 15.999 > 23 24 O 0.75363399830952 0.13603183573500 0.72414074806197 15.999 > 24 *25 O 0.61759763898198 0.06593091565591 0.94319674391166 15.999 > 25 26 O 0.11759763898198 0.43406908434409 0.05680325608834 15.999 > 26 27 O 0.88240236101802 0.93406908434409 0.44319674391166 15.999 > 27 28 O 0.38240236101802 0.56593091565591 0.55680325608834 15.999 > 28 29 O 0.38240236101802 0.93406908434409 0.05680325608834 15.999 > 29 30 O 0.88240236101802 0.56593091565591 0.94319674391166 15.999 > 30 31 O 0.11759763898198 0.06593091565591 0.55680325608834 15.999 > 31 32 O 0.61759763898198 0.43406908434409 0.44319674391166 15.999 > 32 33 O 0.90687916464601 0.97819520281325 0.82485812557886 15.999 > 33 34 O 0.40687916464601 0.52180479718675 0.17514187442114 15.999 > 34 35 O 0.59312083535399 0.02180479718675 0.32485812557886 15.999 > 35 36 O 0.09312083535399 0.47819520281325 0.67514187442114 15.999 > 36 37 O 0.09312083535399 0.02180479718675 0.17514187442114 15.999 > 37 38 O 0.59312083535399 0.47819520281325 0.82485812557886 15.999 > 38 39 O 0.40687916464601 0.97819520281325 0.67514187442114 15.999 > 39 40 O 0.75363399830952 0.36396816426500 0.22414074806197 15.999 > 40 *41 Ca 0.55756876630495 0.59181025234670 0.35861363703486 40.078 > 41 42 Ca 0.05756876630495 0.90818974765330 0.64138636296514 40.078 > 42 43 Ca 0.94243123369505 0.40818974765330 0.85861363703486 40.078 > 43 44 Ca 0.44243123369505 0.09181025234670 0.14138636296514 40.078 > 44 45 Ca 0.44243123369505 0.40818974765330 0.64138636296514 40.078 > 45 46 Ca 0.94243123369505 0.09181025234670 0.35861363703486 40.078 > 46 47 Ca 0.05756876630495 0.59181025234670 0.14138636296514 40.078 > 47 48 Ca 0.55756876630495 0.90818974765330 0.85861363703486 40.078 > 48 *49 Se 0.89545603590162 0.26929838206458 0.13268632975909 78.960 > 49 50 Se 0.39545603590162 0.23070161793542 0.86731367024091 78.960 > 50 51 Se 0.60454396409838 0.73070161793542 0.63268632975909 78.960 > 51 52 Se 0.10454396409838 0.76929838206458 0.36731367024091 78.960 > 52 53 Se 0.10454396409838 0.73070161793542 0.86731367024091 78.960 > 53 54 Se 0.60454396409838 0.76929838206458 0.13268632975909 78.960 > 54 55 Se 0.39545603590162 0.26929838206458 0.36731367024091 78.960 > 55 56 Se 0.89545603590162 0.23070161793542 0.63268632975909 78.960 > 56 *57 Se 0.85615994652046 0.41346617914792 0.37692317244507 78.960 > 57 58 Se 0.35615994652046 0.08653382085208 0.62307682755493 78.960 > 58 59 Se 0.64384005347954 0.58653382085208 0.87692317244507 78.960 > 59 60 Se 0.14384005347955 0.91346617914792 0.12307682755493 78.960 > 60 61 Se 0.14384005347955 0.58653382085208 0.62307682755493 78.960 > 61 62 Se 0.64384005347954 0.91346617914792 0.37692317244507 78.960 > 62 63 Se 0.35615994652046 0.41346617914792 0.12307682755493 78.960 > 63 64 Se 0.85615994652046 0.08653382085208 0.87692317244507 78.960 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.790573820000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.538988860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.186647080000000 Atomic positions (fractional): *1 O 0.37844949604105 0.17809126228395 0.19058567626892 15.999 > 1 2 O 0.87844949604105 0.17809126228395 0.19058567626892 15.999 > 1 3 O 0.12844949604105 0.32190873771605 0.80941432373108 15.999 > 2 4 O 0.62844949604105 0.32190873771605 0.80941432373108 15.999 > 2 5 O 0.37155050395895 0.82190873771605 0.69058567626892 15.999 > 3 6 O 0.87155050395895 0.82190873771605 0.69058567626892 15.999 > 3 7 O 0.12155050395895 0.67809126228395 0.30941432373108 15.999 > 4 8 O 0.62155050395895 0.67809126228395 0.30941432373108 15.999 > 4 9 O 0.12155050395895 0.82190873771605 0.80941432373108 15.999 > 5 10 O 0.62155050395895 0.82190873771605 0.80941432373108 15.999 > 5 11 O 0.37155050395895 0.67809126228395 0.19058567626892 15.999 > 6 12 O 0.87155050395895 0.67809126228395 0.19058567626892 15.999 > 6 13 O 0.12844949604105 0.17809126228395 0.30941432373108 15.999 > 7 14 O 0.62844949604105 0.17809126228395 0.30941432373108 15.999 > 7 15 O 0.37844949604105 0.32190873771605 0.69058567626892 15.999 > 8 16 O 0.87844949604105 0.32190873771605 0.69058567626892 15.999 > 8 *17 O 0.39353987667154 0.29083246881313 0.98566602878221 15.999 > 9 18 O 0.89353987667154 0.29083246881313 0.98566602878221 15.999 > 9 19 O 0.14353987667154 0.20916753118687 0.01433397121779 15.999 > 10 20 O 0.64353987667154 0.20916753118687 0.01433397121779 15.999 > 10 21 O 0.35646012332846 0.70916753118687 0.48566602878221 15.999 > 11 22 O 0.85646012332846 0.70916753118687 0.48566602878221 15.999 > 11 23 O 0.10646012332846 0.79083246881313 0.51433397121779 15.999 > 12 24 O 0.60646012332846 0.79083246881313 0.51433397121779 15.999 > 12 25 O 0.10646012332846 0.70916753118687 0.01433397121779 15.999 > 13 26 O 0.60646012332846 0.70916753118687 0.01433397121779 15.999 > 13 27 O 0.35646012332846 0.79083246881313 0.98566602878221 15.999 > 14 28 O 0.85646012332846 0.79083246881313 0.98566602878221 15.999 > 14 29 O 0.14353987667154 0.29083246881313 0.51433397121779 15.999 > 15 30 O 0.64353987667154 0.29083246881313 0.51433397121779 15.999 > 15 *31 O 0.45343958232300 0.52180479718675 0.32485812557886 15.999 > 16 32 O 0.95343958232300 0.52180479718675 0.32485812557886 15.999 > 16 33 O 0.39353987667154 0.20916753118687 0.48566602878221 15.999 > 17 34 O 0.89353987667154 0.20916753118687 0.48566602878221 15.999 > 17 *35 O 0.12681699915476 0.13603183573500 0.77585925193803 15.999 > 18 36 O 0.62681699915476 0.13603183573500 0.77585925193803 15.999 > 18 37 O 0.37318300084524 0.63603183573500 0.72414074806197 15.999 > 19 38 O 0.87318300084524 0.63603183573500 0.72414074806197 15.999 > 19 39 O 0.12318300084524 0.86396816426500 0.27585925193803 15.999 > 20 40 O 0.62318300084524 0.86396816426500 0.27585925193803 15.999 > 20 41 O 0.12318300084524 0.63603183573500 0.77585925193803 15.999 > 21 42 O 0.62318300084524 0.63603183573500 0.77585925193803 15.999 > 21 43 O 0.37318300084524 0.86396816426500 0.22414074806197 15.999 > 22 44 O 0.87318300084524 0.86396816426500 0.22414074806197 15.999 > 22 45 O 0.12681699915476 0.36396816426500 0.27585925193803 15.999 > 23 46 O 0.62681699915476 0.36396816426500 0.27585925193803 15.999 > 23 47 O 0.37681699915476 0.13603183573500 0.72414074806197 15.999 > 24 48 O 0.87681699915476 0.13603183573500 0.72414074806197 15.999 > 24 *49 O 0.30879881949099 0.06593091565591 0.94319674391166 15.999 > 25 50 O 0.80879881949099 0.06593091565591 0.94319674391166 15.999 > 25 51 O 0.05879881949099 0.43406908434409 0.05680325608834 15.999 > 26 52 O 0.55879881949099 0.43406908434409 0.05680325608834 15.999 > 26 53 O 0.44120118050901 0.93406908434409 0.44319674391166 15.999 > 27 54 O 0.94120118050901 0.93406908434409 0.44319674391166 15.999 > 27 55 O 0.19120118050901 0.56593091565591 0.55680325608834 15.999 > 28 56 O 0.69120118050901 0.56593091565591 0.55680325608834 15.999 > 28 57 O 0.19120118050901 0.93406908434409 0.05680325608834 15.999 > 29 58 O 0.69120118050901 0.93406908434409 0.05680325608834 15.999 > 29 59 O 0.44120118050901 0.56593091565591 0.94319674391166 15.999 > 30 60 O 0.94120118050901 0.56593091565591 0.94319674391166 15.999 > 30 61 O 0.05879881949099 0.06593091565591 0.55680325608834 15.999 > 31 62 O 0.55879881949099 0.06593091565591 0.55680325608834 15.999 > 31 63 O 0.30879881949099 0.43406908434409 0.44319674391166 15.999 > 32 64 O 0.80879881949099 0.43406908434409 0.44319674391166 15.999 > 32 65 O 0.45343958232300 0.97819520281325 0.82485812557886 15.999 > 33 66 O 0.95343958232300 0.97819520281325 0.82485812557886 15.999 > 33 67 O 0.20343958232300 0.52180479718675 0.17514187442114 15.999 > 34 68 O 0.70343958232300 0.52180479718675 0.17514187442114 15.999 > 34 69 O 0.29656041767700 0.02180479718675 0.32485812557886 15.999 > 35 70 O 0.79656041767700 0.02180479718675 0.32485812557886 15.999 > 35 71 O 0.04656041767700 0.47819520281325 0.67514187442114 15.999 > 36 72 O 0.54656041767700 0.47819520281325 0.67514187442114 15.999 > 36 73 O 0.04656041767700 0.02180479718675 0.17514187442114 15.999 > 37 74 O 0.54656041767700 0.02180479718675 0.17514187442114 15.999 > 37 75 O 0.29656041767700 0.47819520281325 0.82485812557886 15.999 > 38 76 O 0.79656041767700 0.47819520281325 0.82485812557886 15.999 > 38 77 O 0.20343958232300 0.97819520281325 0.67514187442114 15.999 > 39 78 O 0.70343958232300 0.97819520281325 0.67514187442114 15.999 > 39 79 O 0.37681699915476 0.36396816426500 0.22414074806197 15.999 > 40 80 O 0.87681699915476 0.36396816426500 0.22414074806197 15.999 > 40 *81 Ca 0.27878438315248 0.59181025234670 0.35861363703486 40.078 > 41 82 Ca 0.77878438315248 0.59181025234670 0.35861363703486 40.078 > 41 83 Ca 0.02878438315248 0.90818974765330 0.64138636296514 40.078 > 42 84 Ca 0.52878438315248 0.90818974765330 0.64138636296514 40.078 > 42 85 Ca 0.47121561684752 0.40818974765330 0.85861363703486 40.078 > 43 86 Ca 0.97121561684752 0.40818974765330 0.85861363703486 40.078 > 43 87 Ca 0.22121561684752 0.09181025234670 0.14138636296514 40.078 > 44 88 Ca 0.72121561684752 0.09181025234670 0.14138636296514 40.078 > 44 89 Ca 0.22121561684752 0.40818974765330 0.64138636296514 40.078 > 45 90 Ca 0.72121561684752 0.40818974765330 0.64138636296514 40.078 > 45 91 Ca 0.47121561684752 0.09181025234670 0.35861363703486 40.078 > 46 92 Ca 0.97121561684752 0.09181025234670 0.35861363703486 40.078 > 46 93 Ca 0.02878438315248 0.59181025234670 0.14138636296514 40.078 > 47 94 Ca 0.52878438315248 0.59181025234670 0.14138636296514 40.078 > 47 95 Ca 0.27878438315248 0.90818974765330 0.85861363703486 40.078 > 48 96 Ca 0.77878438315248 0.90818974765330 0.85861363703486 40.078 > 48 *97 Se 0.44772801795081 0.26929838206458 0.13268632975909 78.960 > 49 98 Se 0.94772801795081 0.26929838206458 0.13268632975909 78.960 > 49 99 Se 0.19772801795081 0.23070161793542 0.86731367024091 78.960 > 50 100 Se 0.69772801795081 0.23070161793542 0.86731367024091 78.960 > 50 101 Se 0.30227198204919 0.73070161793542 0.63268632975909 78.960 > 51 102 Se 0.80227198204919 0.73070161793542 0.63268632975909 78.960 > 51 103 Se 0.05227198204919 0.76929838206458 0.36731367024091 78.960 > 52 104 Se 0.55227198204919 0.76929838206458 0.36731367024091 78.960 > 52 105 Se 0.05227198204919 0.73070161793542 0.86731367024091 78.960 > 53 106 Se 0.55227198204919 0.73070161793542 0.86731367024091 78.960 > 53 107 Se 0.30227198204919 0.76929838206458 0.13268632975909 78.960 > 54 108 Se 0.80227198204919 0.76929838206458 0.13268632975909 78.960 > 54 109 Se 0.19772801795081 0.26929838206458 0.36731367024091 78.960 > 55 110 Se 0.69772801795081 0.26929838206458 0.36731367024091 78.960 > 55 111 Se 0.44772801795081 0.23070161793542 0.63268632975909 78.960 > 56 112 Se 0.94772801795081 0.23070161793542 0.63268632975909 78.960 > 56 *113 Se 0.42807997326023 0.41346617914792 0.37692317244507 78.960 > 57 114 Se 0.92807997326023 0.41346617914792 0.37692317244507 78.960 > 57 115 Se 0.17807997326023 0.08653382085208 0.62307682755493 78.960 > 58 116 Se 0.67807997326023 0.08653382085208 0.62307682755493 78.960 > 58 117 Se 0.32192002673977 0.58653382085208 0.87692317244507 78.960 > 59 118 Se 0.82192002673977 0.58653382085208 0.87692317244507 78.960 > 59 119 Se 0.07192002673977 0.91346617914792 0.12307682755493 78.960 > 60 120 Se 0.57192002673977 0.91346617914792 0.12307682755493 78.960 > 60 121 Se 0.07192002673977 0.58653382085208 0.62307682755493 78.960 > 61 122 Se 0.57192002673977 0.58653382085208 0.62307682755493 78.960 > 61 123 Se 0.32192002673977 0.91346617914792 0.37692317244507 78.960 > 62 124 Se 0.82192002673977 0.91346617914792 0.37692317244507 78.960 > 62 125 Se 0.17807997326023 0.41346617914792 0.12307682755493 78.960 > 63 126 Se 0.67807997326023 0.41346617914792 0.12307682755493 78.960 > 63 127 Se 0.42807997326023 0.08653382085208 0.87692317244507 78.960 > 64 128 Se 0.92807997326023 0.08653382085208 0.87692317244507 78.960 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3480906 0.0000000 0.0000000 0.0000000 3.7413916 0.0000000 0.0000000 0.0000000 3.7502983 -------------------------- Born effective charges -------------------------- 1 O -1.4069592 -0.2507670 0.0194162 -0.9286174 -2.1991587 0.5602447 0.2460372 0.4484994 -1.3234054 2 O -1.4069592 0.2507670 -0.0194162 0.9286174 -2.1991587 0.5602447 -0.2460372 0.4484994 -1.3234054 3 O -1.4069592 -0.2507670 -0.0194162 -0.9286174 -2.1991587 -0.5602447 -0.2460372 -0.4484994 -1.3234054 4 O -1.4069592 0.2507670 0.0194162 0.9286174 -2.1991587 -0.5602447 0.2460372 -0.4484994 -1.3234054 5 O -1.4069592 -0.2507670 0.0194162 -0.9286174 -2.1991587 0.5602447 0.2460372 0.4484994 -1.3234054 6 O -1.4069592 0.2507670 -0.0194162 0.9286174 -2.1991587 0.5602447 -0.2460372 0.4484994 -1.3234054 7 O -1.4069592 -0.2507670 -0.0194162 -0.9286174 -2.1991587 -0.5602447 -0.2460372 -0.4484994 -1.3234054 8 O -1.4069592 0.2507670 0.0194162 0.9286174 -2.1991587 -0.5602447 0.2460372 -0.4484994 -1.3234054 9 O -1.2171780 -0.1672288 -0.1848950 -0.1074966 -1.1923078 0.0348569 -0.6231420 0.2836376 -2.4625971 10 O -1.2171780 0.1672288 0.1848950 0.1074966 -1.1923078 0.0348569 0.6231420 0.2836376 -2.4625971 11 O -1.2171780 -0.1672288 0.1848950 -0.1074966 -1.1923078 -0.0348569 0.6231420 -0.2836376 -2.4625971 12 O -1.2171780 0.1672288 -0.1848950 0.1074966 -1.1923078 -0.0348569 -0.6231420 -0.2836376 -2.4625971 13 O -1.2171780 -0.1672288 -0.1848950 -0.1074966 -1.1923078 0.0348569 -0.6231420 0.2836376 -2.4625971 14 O -1.2171780 0.1672288 0.1848950 0.1074966 -1.1923078 0.0348569 0.6231420 0.2836376 -2.4625971 15 O -1.2171780 -0.1672288 0.1848950 -0.1074966 -1.1923078 -0.0348569 0.6231420 -0.2836376 -2.4625971 16 O -1.2099479 -0.4869635 0.4003888 -0.1005657 -2.4982667 0.6845245 0.1224628 0.1573600 -1.1778132 17 O -1.2171780 0.1672288 -0.1848950 0.1074966 -1.1923078 -0.0348569 -0.6231420 -0.2836376 -2.4625971 18 O -1.2737978 -0.2215812 -0.1608896 -0.1709613 -2.0404185 -1.6384086 -0.1567018 -1.3387761 -2.3092993 19 O -1.2737978 0.2215812 -0.1608896 0.1709613 -2.0404185 1.6384086 -0.1567018 1.3387761 -2.3092993 20 O -1.2737978 -0.2215812 0.1608896 -0.1709613 -2.0404185 1.6384086 0.1567018 1.3387761 -2.3092993 21 O -1.2737978 0.2215812 0.1608896 0.1709613 -2.0404185 -1.6384086 0.1567018 -1.3387761 -2.3092993 22 O -1.2737978 -0.2215812 -0.1608896 -0.1709613 -2.0404185 -1.6384086 -0.1567018 -1.3387761 -2.3092993 23 O -1.2737978 0.2215812 -0.1608896 0.1709613 -2.0404185 1.6384086 -0.1567018 1.3387761 -2.3092993 24 O -1.2737978 -0.2215812 0.1608896 -0.1709613 -2.0404185 1.6384086 0.1567018 1.3387761 -2.3092993 25 O -2.0788341 -0.2355910 0.4663039 -0.0298316 -1.3349360 0.0629265 1.0730499 0.2487352 -1.5720133 26 O -2.0788341 0.2355910 -0.4663039 0.0298316 -1.3349360 0.0629265 -1.0730499 0.2487352 -1.5720133 27 O -2.0788341 -0.2355910 -0.4663039 -0.0298316 -1.3349360 -0.0629265 -1.0730499 -0.2487352 -1.5720133 28 O -2.0788341 0.2355910 0.4663039 0.0298316 -1.3349360 -0.0629265 1.0730499 -0.2487352 -1.5720133 29 O -2.0788341 -0.2355910 0.4663039 -0.0298316 -1.3349360 0.0629265 1.0730499 0.2487352 -1.5720133 30 O -2.0788341 0.2355910 -0.4663039 0.0298316 -1.3349360 0.0629265 -1.0730499 0.2487352 -1.5720133 31 O -2.0788341 -0.2355910 -0.4663039 -0.0298316 -1.3349360 -0.0629265 -1.0730499 -0.2487352 -1.5720133 32 O -2.0788341 0.2355910 0.4663039 0.0298316 -1.3349360 -0.0629265 1.0730499 -0.2487352 -1.5720133 33 O -1.2099479 0.4869635 0.4003888 0.1005657 -2.4982667 -0.6845245 0.1224628 -0.1573600 -1.1778132 34 O -1.2099479 -0.4869635 -0.4003888 -0.1005657 -2.4982667 -0.6845245 -0.1224628 -0.1573600 -1.1778132 35 O -1.2099479 0.4869635 -0.4003888 0.1005657 -2.4982667 0.6845245 -0.1224628 0.1573600 -1.1778132 36 O -1.2099479 -0.4869635 0.4003888 -0.1005657 -2.4982667 0.6845245 0.1224628 0.1573600 -1.1778132 37 O -1.2099479 0.4869635 0.4003888 0.1005657 -2.4982667 -0.6845245 0.1224628 -0.1573600 -1.1778132 38 O -1.2099479 -0.4869635 -0.4003888 -0.1005657 -2.4982667 -0.6845245 -0.1224628 -0.1573600 -1.1778132 39 O -1.2099479 0.4869635 -0.4003888 0.1005657 -2.4982667 0.6845245 -0.1224628 0.1573600 -1.1778132 40 O -1.2737978 0.2215812 0.1608896 0.1709613 -2.0404185 -1.6384086 0.1567018 -1.3387761 -2.3092993 41 Ca 2.3442790 -0.0818669 0.0239787 -0.2510372 2.9393013 0.1618651 -0.0952336 0.3403820 2.7402707 42 Ca 2.3442790 0.0818669 -0.0239787 0.2510372 2.9393013 0.1618651 0.0952336 0.3403820 2.7402707 43 Ca 2.3442790 -0.0818669 -0.0239787 -0.2510372 2.9393013 -0.1618651 0.0952336 -0.3403820 2.7402707 44 Ca 2.3442790 0.0818669 0.0239787 0.2510372 2.9393013 -0.1618651 -0.0952336 -0.3403820 2.7402707 45 Ca 2.3442790 -0.0818669 0.0239787 -0.2510372 2.9393013 0.1618651 -0.0952336 0.3403820 2.7402707 46 Ca 2.3442790 0.0818669 -0.0239787 0.2510372 2.9393013 0.1618651 0.0952336 0.3403820 2.7402707 47 Ca 2.3442790 -0.0818669 -0.0239787 -0.2510372 2.9393013 -0.1618651 0.0952336 -0.3403820 2.7402707 48 Ca 2.3442790 0.0818669 0.0239787 0.2510372 2.9393013 -0.1618651 -0.0952336 -0.3403820 2.7402707 49 Se 2.2317176 0.1001734 -0.3314465 0.0076518 3.3485837 0.2408118 -0.6661136 0.4772887 3.3492855 50 Se 2.2317176 -0.1001734 0.3314465 -0.0076518 3.3485837 0.2408118 0.6661136 0.4772887 3.3492855 51 Se 2.2317176 0.1001734 0.3314465 0.0076518 3.3485837 -0.2408118 0.6661136 -0.4772887 3.3492855 52 Se 2.2317176 -0.1001734 -0.3314465 -0.0076518 3.3485837 -0.2408118 -0.6661136 -0.4772887 3.3492855 53 Se 2.2317176 0.1001734 -0.3314465 0.0076518 3.3485837 0.2408118 -0.6661136 0.4772887 3.3492855 54 Se 2.2317176 -0.1001734 0.3314465 -0.0076518 3.3485837 0.2408118 0.6661136 0.4772887 3.3492855 55 Se 2.2317176 0.1001734 0.3314465 0.0076518 3.3485837 -0.2408118 0.6661136 -0.4772887 3.3492855 56 Se 2.2317176 -0.1001734 -0.3314465 -0.0076518 3.3485837 -0.2408118 -0.6661136 -0.4772887 3.3492855 57 Se 2.6107204 0.2658299 -0.5707576 0.7172273 2.9772029 0.7207091 -0.2768149 0.5109387 2.7555722 58 Se 2.6107204 -0.2658299 0.5707576 -0.7172273 2.9772029 0.7207091 0.2768149 0.5109387 2.7555722 59 Se 2.6107204 0.2658299 0.5707576 0.7172273 2.9772029 -0.7207091 0.2768149 -0.5109387 2.7555722 60 Se 2.6107204 -0.2658299 -0.5707576 -0.7172273 2.9772029 -0.7207091 -0.2768149 -0.5109387 2.7555722 61 Se 2.6107204 0.2658299 -0.5707576 0.7172273 2.9772029 0.7207091 -0.2768149 0.5109387 2.7555722 62 Se 2.6107204 -0.2658299 0.5707576 -0.7172273 2.9772029 0.7207091 0.2768149 0.5109387 2.7555722 63 Se 2.6107204 0.2658299 0.5707576 0.7172273 2.9772029 -0.7207091 0.2768149 -0.5109387 2.7555722 64 Se 2.6107204 -0.2658299 -0.5707576 -0.7172273 2.9772029 -0.7207091 -0.2768149 -0.5109387 2.7555722 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4680), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 14), data: (524, 30) @ (30, 14) |-- (274, 258), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 234), data: True |-- (250, 236), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 14), data: (524, 30) @ (30, 14) |-- (274, 258), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 960 - Time: 1.299 Solver_block: 200 / 960 - Time: 1.148 Solver_block: 300 / 960 - Time: 1.123 Solver_block: 400 / 960 - Time: 1.154 Solver_block: 500 / 960 - Time: 1.120 Solver_block: 600 / 960 - Time: 1.147 Solver_block: 700 / 960 - Time: 1.125 Solver_block: 800 / 960 - Time: 1.133 Solver_block: 900 / 960 - Time: 1.120 Solver_block: 960 / 960 - Time: 0.775 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 11.474 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4680), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 14), data: (524, 30) @ (30, 14) |-- (274, 258), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 234), data: True |-- (250, 236), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 14), data: (524, 30) @ (30, 14) |-- (274, 258), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), 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 06:35:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:35:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.395286910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.538988860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.186647080000000 Atomic positions (fractional): 1 O 0.75689899208210 0.17809126228395 0.19058567626892 15.999 2 O 0.25689899208210 0.32190873771605 0.80941432373108 15.999 3 O 0.74310100791790 0.82190873771605 0.69058567626892 15.999 4 O 0.24310100791790 0.67809126228395 0.30941432373108 15.999 5 O 0.24310100791790 0.82190873771605 0.80941432373108 15.999 6 O 0.74310100791790 0.67809126228395 0.19058567626892 15.999 7 O 0.25689899208210 0.17809126228395 0.30941432373108 15.999 8 O 0.75689899208210 0.32190873771605 0.69058567626892 15.999 9 O 0.78707975334307 0.29083246881313 0.98566602878221 15.999 10 O 0.28707975334307 0.20916753118687 0.01433397121779 15.999 11 O 0.71292024665693 0.70916753118687 0.48566602878221 15.999 12 O 0.21292024665693 0.79083246881313 0.51433397121779 15.999 13 O 0.21292024665693 0.70916753118687 0.01433397121779 15.999 14 O 0.71292024665693 0.79083246881313 0.98566602878221 15.999 15 O 0.28707975334307 0.29083246881313 0.51433397121779 15.999 16 O 0.90687916464601 0.52180479718675 0.32485812557886 15.999 17 O 0.78707975334307 0.20916753118687 0.48566602878221 15.999 18 O 0.25363399830952 0.13603183573500 0.77585925193803 15.999 19 O 0.74636600169048 0.63603183573500 0.72414074806197 15.999 20 O 0.24636600169048 0.86396816426500 0.27585925193803 15.999 21 O 0.24636600169048 0.63603183573500 0.77585925193803 15.999 22 O 0.74636600169048 0.86396816426500 0.22414074806197 15.999 23 O 0.25363399830952 0.36396816426500 0.27585925193803 15.999 24 O 0.75363399830952 0.13603183573500 0.72414074806197 15.999 25 O 0.61759763898198 0.06593091565591 0.94319674391166 15.999 26 O 0.11759763898198 0.43406908434409 0.05680325608834 15.999 27 O 0.88240236101802 0.93406908434409 0.44319674391166 15.999 28 O 0.38240236101802 0.56593091565591 0.55680325608834 15.999 29 O 0.38240236101802 0.93406908434409 0.05680325608834 15.999 30 O 0.88240236101802 0.56593091565591 0.94319674391166 15.999 31 O 0.11759763898198 0.06593091565591 0.55680325608834 15.999 32 O 0.61759763898198 0.43406908434409 0.44319674391166 15.999 33 O 0.90687916464601 0.97819520281325 0.82485812557886 15.999 34 O 0.40687916464601 0.52180479718675 0.17514187442114 15.999 35 O 0.59312083535399 0.02180479718675 0.32485812557886 15.999 36 O 0.09312083535399 0.47819520281325 0.67514187442114 15.999 37 O 0.09312083535399 0.02180479718675 0.17514187442114 15.999 38 O 0.59312083535399 0.47819520281325 0.82485812557886 15.999 39 O 0.40687916464601 0.97819520281325 0.67514187442114 15.999 40 O 0.75363399830952 0.36396816426500 0.22414074806197 15.999 41 Ca 0.55756876630495 0.59181025234670 0.35861363703486 40.078 42 Ca 0.05756876630495 0.90818974765330 0.64138636296514 40.078 43 Ca 0.94243123369505 0.40818974765330 0.85861363703486 40.078 44 Ca 0.44243123369505 0.09181025234670 0.14138636296514 40.078 45 Ca 0.44243123369505 0.40818974765330 0.64138636296514 40.078 46 Ca 0.94243123369505 0.09181025234670 0.35861363703486 40.078 47 Ca 0.05756876630495 0.59181025234670 0.14138636296514 40.078 48 Ca 0.55756876630495 0.90818974765330 0.85861363703486 40.078 49 Se 0.89545603590162 0.26929838206458 0.13268632975909 78.960 50 Se 0.39545603590162 0.23070161793542 0.86731367024091 78.960 51 Se 0.60454396409838 0.73070161793542 0.63268632975909 78.960 52 Se 0.10454396409838 0.76929838206458 0.36731367024091 78.960 53 Se 0.10454396409838 0.73070161793542 0.86731367024091 78.960 54 Se 0.60454396409838 0.76929838206458 0.13268632975909 78.960 55 Se 0.39545603590162 0.26929838206458 0.36731367024091 78.960 56 Se 0.89545603590162 0.23070161793542 0.63268632975909 78.960 57 Se 0.85615994652046 0.41346617914792 0.37692317244507 78.960 58 Se 0.35615994652046 0.08653382085208 0.62307682755493 78.960 59 Se 0.64384005347954 0.58653382085208 0.87692317244507 78.960 60 Se 0.14384005347955 0.91346617914792 0.12307682755493 78.960 61 Se 0.14384005347955 0.58653382085208 0.62307682755493 78.960 62 Se 0.64384005347954 0.91346617914792 0.37692317244507 78.960 63 Se 0.35615994652046 0.41346617914792 0.12307682755493 78.960 64 Se 0.85615994652046 0.08653382085208 0.87692317244507 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.790573820000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.538988860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.186647080000000 Atomic positions (fractional): 1 O 0.37844949604105 0.17809126228395 0.19058567626892 15.999 > 1 2 O 0.87844949604105 0.17809126228395 0.19058567626892 15.999 > 1 3 O 0.12844949604105 0.32190873771605 0.80941432373108 15.999 > 3 4 O 0.62844949604105 0.32190873771605 0.80941432373108 15.999 > 3 5 O 0.37155050395895 0.82190873771605 0.69058567626892 15.999 > 5 6 O 0.87155050395895 0.82190873771605 0.69058567626892 15.999 > 5 7 O 0.12155050395895 0.67809126228395 0.30941432373108 15.999 > 7 8 O 0.62155050395895 0.67809126228395 0.30941432373108 15.999 > 7 9 O 0.12155050395895 0.82190873771605 0.80941432373108 15.999 > 9 10 O 0.62155050395895 0.82190873771605 0.80941432373108 15.999 > 9 11 O 0.37155050395895 0.67809126228395 0.19058567626892 15.999 > 11 12 O 0.87155050395895 0.67809126228395 0.19058567626892 15.999 > 11 13 O 0.12844949604105 0.17809126228395 0.30941432373108 15.999 > 13 14 O 0.62844949604105 0.17809126228395 0.30941432373108 15.999 > 13 15 O 0.37844949604105 0.32190873771605 0.69058567626892 15.999 > 15 16 O 0.87844949604105 0.32190873771605 0.69058567626892 15.999 > 15 17 O 0.39353987667154 0.29083246881313 0.98566602878221 15.999 > 17 18 O 0.89353987667154 0.29083246881313 0.98566602878221 15.999 > 17 19 O 0.14353987667154 0.20916753118687 0.01433397121779 15.999 > 19 20 O 0.64353987667154 0.20916753118687 0.01433397121779 15.999 > 19 21 O 0.35646012332846 0.70916753118687 0.48566602878221 15.999 > 21 22 O 0.85646012332846 0.70916753118687 0.48566602878221 15.999 > 21 23 O 0.10646012332846 0.79083246881313 0.51433397121779 15.999 > 23 24 O 0.60646012332846 0.79083246881313 0.51433397121779 15.999 > 23 25 O 0.10646012332846 0.70916753118687 0.01433397121779 15.999 > 25 26 O 0.60646012332846 0.70916753118687 0.01433397121779 15.999 > 25 27 O 0.35646012332846 0.79083246881313 0.98566602878221 15.999 > 27 28 O 0.85646012332846 0.79083246881313 0.98566602878221 15.999 > 27 29 O 0.14353987667154 0.29083246881313 0.51433397121779 15.999 > 29 30 O 0.64353987667154 0.29083246881313 0.51433397121779 15.999 > 29 31 O 0.45343958232300 0.52180479718675 0.32485812557886 15.999 > 31 32 O 0.95343958232300 0.52180479718675 0.32485812557886 15.999 > 31 33 O 0.39353987667154 0.20916753118687 0.48566602878221 15.999 > 33 34 O 0.89353987667154 0.20916753118687 0.48566602878221 15.999 > 33 35 O 0.12681699915476 0.13603183573500 0.77585925193803 15.999 > 35 36 O 0.62681699915476 0.13603183573500 0.77585925193803 15.999 > 35 37 O 0.37318300084524 0.63603183573500 0.72414074806197 15.999 > 37 38 O 0.87318300084524 0.63603183573500 0.72414074806197 15.999 > 37 39 O 0.12318300084524 0.86396816426500 0.27585925193803 15.999 > 39 40 O 0.62318300084524 0.86396816426500 0.27585925193803 15.999 > 39 41 O 0.12318300084524 0.63603183573500 0.77585925193803 15.999 > 41 42 O 0.62318300084524 0.63603183573500 0.77585925193803 15.999 > 41 43 O 0.37318300084524 0.86396816426500 0.22414074806197 15.999 > 43 44 O 0.87318300084524 0.86396816426500 0.22414074806197 15.999 > 43 45 O 0.12681699915476 0.36396816426500 0.27585925193803 15.999 > 45 46 O 0.62681699915476 0.36396816426500 0.27585925193803 15.999 > 45 47 O 0.37681699915476 0.13603183573500 0.72414074806197 15.999 > 47 48 O 0.87681699915476 0.13603183573500 0.72414074806197 15.999 > 47 49 O 0.30879881949099 0.06593091565591 0.94319674391166 15.999 > 49 50 O 0.80879881949099 0.06593091565591 0.94319674391166 15.999 > 49 51 O 0.05879881949099 0.43406908434409 0.05680325608834 15.999 > 51 52 O 0.55879881949099 0.43406908434409 0.05680325608834 15.999 > 51 53 O 0.44120118050901 0.93406908434409 0.44319674391166 15.999 > 53 54 O 0.94120118050901 0.93406908434409 0.44319674391166 15.999 > 53 55 O 0.19120118050901 0.56593091565591 0.55680325608834 15.999 > 55 56 O 0.69120118050901 0.56593091565591 0.55680325608834 15.999 > 55 57 O 0.19120118050901 0.93406908434409 0.05680325608834 15.999 > 57 58 O 0.69120118050901 0.93406908434409 0.05680325608834 15.999 > 57 59 O 0.44120118050901 0.56593091565591 0.94319674391166 15.999 > 59 60 O 0.94120118050901 0.56593091565591 0.94319674391166 15.999 > 59 61 O 0.05879881949099 0.06593091565591 0.55680325608834 15.999 > 61 62 O 0.55879881949099 0.06593091565591 0.55680325608834 15.999 > 61 63 O 0.30879881949099 0.43406908434409 0.44319674391166 15.999 > 63 64 O 0.80879881949099 0.43406908434409 0.44319674391166 15.999 > 63 65 O 0.45343958232300 0.97819520281325 0.82485812557886 15.999 > 65 66 O 0.95343958232300 0.97819520281325 0.82485812557886 15.999 > 65 67 O 0.20343958232300 0.52180479718675 0.17514187442114 15.999 > 67 68 O 0.70343958232300 0.52180479718675 0.17514187442114 15.999 > 67 69 O 0.29656041767700 0.02180479718675 0.32485812557886 15.999 > 69 70 O 0.79656041767700 0.02180479718675 0.32485812557886 15.999 > 69 71 O 0.04656041767700 0.47819520281325 0.67514187442114 15.999 > 71 72 O 0.54656041767700 0.47819520281325 0.67514187442114 15.999 > 71 73 O 0.04656041767700 0.02180479718675 0.17514187442114 15.999 > 73 74 O 0.54656041767700 0.02180479718675 0.17514187442114 15.999 > 73 75 O 0.29656041767700 0.47819520281325 0.82485812557886 15.999 > 75 76 O 0.79656041767700 0.47819520281325 0.82485812557886 15.999 > 75 77 O 0.20343958232300 0.97819520281325 0.67514187442114 15.999 > 77 78 O 0.70343958232300 0.97819520281325 0.67514187442114 15.999 > 77 79 O 0.37681699915476 0.36396816426500 0.22414074806197 15.999 > 79 80 O 0.87681699915476 0.36396816426500 0.22414074806197 15.999 > 79 81 Ca 0.27878438315248 0.59181025234670 0.35861363703486 40.078 > 81 82 Ca 0.77878438315248 0.59181025234670 0.35861363703486 40.078 > 81 83 Ca 0.02878438315248 0.90818974765330 0.64138636296514 40.078 > 83 84 Ca 0.52878438315248 0.90818974765330 0.64138636296514 40.078 > 83 85 Ca 0.47121561684752 0.40818974765330 0.85861363703486 40.078 > 85 86 Ca 0.97121561684752 0.40818974765330 0.85861363703486 40.078 > 85 87 Ca 0.22121561684752 0.09181025234670 0.14138636296514 40.078 > 87 88 Ca 0.72121561684752 0.09181025234670 0.14138636296514 40.078 > 87 89 Ca 0.22121561684752 0.40818974765330 0.64138636296514 40.078 > 89 90 Ca 0.72121561684752 0.40818974765330 0.64138636296514 40.078 > 89 91 Ca 0.47121561684752 0.09181025234670 0.35861363703486 40.078 > 91 92 Ca 0.97121561684752 0.09181025234670 0.35861363703486 40.078 > 91 93 Ca 0.02878438315248 0.59181025234670 0.14138636296514 40.078 > 93 94 Ca 0.52878438315248 0.59181025234670 0.14138636296514 40.078 > 93 95 Ca 0.27878438315248 0.90818974765330 0.85861363703486 40.078 > 95 96 Ca 0.77878438315248 0.90818974765330 0.85861363703486 40.078 > 95 97 Se 0.44772801795081 0.26929838206458 0.13268632975909 78.960 > 97 98 Se 0.94772801795081 0.26929838206458 0.13268632975909 78.960 > 97 99 Se 0.19772801795081 0.23070161793542 0.86731367024091 78.960 > 99 100 Se 0.69772801795081 0.23070161793542 0.86731367024091 78.960 > 99 101 Se 0.30227198204919 0.73070161793542 0.63268632975909 78.960 > 101 102 Se 0.80227198204919 0.73070161793542 0.63268632975909 78.960 > 101 103 Se 0.05227198204919 0.76929838206458 0.36731367024091 78.960 > 103 104 Se 0.55227198204919 0.76929838206458 0.36731367024091 78.960 > 103 105 Se 0.05227198204919 0.73070161793542 0.86731367024091 78.960 > 105 106 Se 0.55227198204919 0.73070161793542 0.86731367024091 78.960 > 105 107 Se 0.30227198204919 0.76929838206458 0.13268632975909 78.960 > 107 108 Se 0.80227198204919 0.76929838206458 0.13268632975909 78.960 > 107 109 Se 0.19772801795081 0.26929838206458 0.36731367024091 78.960 > 109 110 Se 0.69772801795081 0.26929838206458 0.36731367024091 78.960 > 109 111 Se 0.44772801795081 0.23070161793542 0.63268632975909 78.960 > 111 112 Se 0.94772801795081 0.23070161793542 0.63268632975909 78.960 > 111 113 Se 0.42807997326023 0.41346617914792 0.37692317244507 78.960 > 113 114 Se 0.92807997326023 0.41346617914792 0.37692317244507 78.960 > 113 115 Se 0.17807997326023 0.08653382085208 0.62307682755493 78.960 > 115 116 Se 0.67807997326023 0.08653382085208 0.62307682755493 78.960 > 115 117 Se 0.32192002673977 0.58653382085208 0.87692317244507 78.960 > 117 118 Se 0.82192002673977 0.58653382085208 0.87692317244507 78.960 > 117 119 Se 0.07192002673977 0.91346617914792 0.12307682755493 78.960 > 119 120 Se 0.57192002673977 0.91346617914792 0.12307682755493 78.960 > 119 121 Se 0.07192002673977 0.58653382085208 0.62307682755493 78.960 > 121 122 Se 0.57192002673977 0.58653382085208 0.62307682755493 78.960 > 121 123 Se 0.32192002673977 0.91346617914792 0.37692317244507 78.960 > 123 124 Se 0.82192002673977 0.91346617914792 0.37692317244507 78.960 > 123 125 Se 0.17807997326023 0.41346617914792 0.12307682755493 78.960 > 125 126 Se 0.67807997326023 0.41346617914792 0.12307682755493 78.960 > 125 127 Se 0.42807997326023 0.08653382085208 0.87692317244507 78.960 > 127 128 Se 0.92807997326023 0.08653382085208 0.87692317244507 78.960 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3480906 0.0000000 0.0000000 0.0000000 3.7413916 0.0000000 0.0000000 0.0000000 3.7502983 -------------------------- Born effective charges -------------------------- 1 O -1.4069592 -0.2507670 0.0194162 -0.9286174 -2.1991587 0.5602447 0.2460372 0.4484994 -1.3234054 2 O -1.4069592 0.2507670 -0.0194162 0.9286174 -2.1991587 0.5602447 -0.2460372 0.4484994 -1.3234054 3 O -1.4069592 -0.2507670 -0.0194162 -0.9286174 -2.1991587 -0.5602447 -0.2460372 -0.4484994 -1.3234054 4 O -1.4069592 0.2507670 0.0194162 0.9286174 -2.1991587 -0.5602447 0.2460372 -0.4484994 -1.3234054 5 O -1.4069592 -0.2507670 0.0194162 -0.9286174 -2.1991587 0.5602447 0.2460372 0.4484994 -1.3234054 6 O -1.4069592 0.2507670 -0.0194162 0.9286174 -2.1991587 0.5602447 -0.2460372 0.4484994 -1.3234054 7 O -1.4069592 -0.2507670 -0.0194162 -0.9286174 -2.1991587 -0.5602447 -0.2460372 -0.4484994 -1.3234054 8 O -1.4069592 0.2507670 0.0194162 0.9286174 -2.1991587 -0.5602447 0.2460372 -0.4484994 -1.3234054 9 O -1.2171780 -0.1672288 -0.1848950 -0.1074966 -1.1923078 0.0348569 -0.6231420 0.2836376 -2.4625971 10 O -1.2171780 0.1672288 0.1848950 0.1074966 -1.1923078 0.0348569 0.6231420 0.2836376 -2.4625971 11 O -1.2171780 -0.1672288 0.1848950 -0.1074966 -1.1923078 -0.0348569 0.6231420 -0.2836376 -2.4625971 12 O -1.2171780 0.1672288 -0.1848950 0.1074966 -1.1923078 -0.0348569 -0.6231420 -0.2836376 -2.4625971 13 O -1.2171780 -0.1672288 -0.1848950 -0.1074966 -1.1923078 0.0348569 -0.6231420 0.2836376 -2.4625971 14 O -1.2171780 0.1672288 0.1848950 0.1074966 -1.1923078 0.0348569 0.6231420 0.2836376 -2.4625971 15 O -1.2171780 -0.1672288 0.1848950 -0.1074966 -1.1923078 -0.0348569 0.6231420 -0.2836376 -2.4625971 16 O -1.2099479 -0.4869635 0.4003888 -0.1005657 -2.4982667 0.6845245 0.1224628 0.1573600 -1.1778132 17 O -1.2171780 0.1672288 -0.1848950 0.1074966 -1.1923078 -0.0348569 -0.6231420 -0.2836376 -2.4625971 18 O -1.2737978 -0.2215812 -0.1608896 -0.1709613 -2.0404185 -1.6384086 -0.1567018 -1.3387761 -2.3092993 19 O -1.2737978 0.2215812 -0.1608896 0.1709613 -2.0404185 1.6384086 -0.1567018 1.3387761 -2.3092993 20 O -1.2737978 -0.2215812 0.1608896 -0.1709613 -2.0404185 1.6384086 0.1567018 1.3387761 -2.3092993 21 O -1.2737978 0.2215812 0.1608896 0.1709613 -2.0404185 -1.6384086 0.1567018 -1.3387761 -2.3092993 22 O -1.2737978 -0.2215812 -0.1608896 -0.1709613 -2.0404185 -1.6384086 -0.1567018 -1.3387761 -2.3092993 23 O -1.2737978 0.2215812 -0.1608896 0.1709613 -2.0404185 1.6384086 -0.1567018 1.3387761 -2.3092993 24 O -1.2737978 -0.2215812 0.1608896 -0.1709613 -2.0404185 1.6384086 0.1567018 1.3387761 -2.3092993 25 O -2.0788341 -0.2355910 0.4663039 -0.0298316 -1.3349360 0.0629265 1.0730499 0.2487352 -1.5720133 26 O -2.0788341 0.2355910 -0.4663039 0.0298316 -1.3349360 0.0629265 -1.0730499 0.2487352 -1.5720133 27 O -2.0788341 -0.2355910 -0.4663039 -0.0298316 -1.3349360 -0.0629265 -1.0730499 -0.2487352 -1.5720133 28 O -2.0788341 0.2355910 0.4663039 0.0298316 -1.3349360 -0.0629265 1.0730499 -0.2487352 -1.5720133 29 O -2.0788341 -0.2355910 0.4663039 -0.0298316 -1.3349360 0.0629265 1.0730499 0.2487352 -1.5720133 30 O -2.0788341 0.2355910 -0.4663039 0.0298316 -1.3349360 0.0629265 -1.0730499 0.2487352 -1.5720133 31 O -2.0788341 -0.2355910 -0.4663039 -0.0298316 -1.3349360 -0.0629265 -1.0730499 -0.2487352 -1.5720133 32 O -2.0788341 0.2355910 0.4663039 0.0298316 -1.3349360 -0.0629265 1.0730499 -0.2487352 -1.5720133 33 O -1.2099479 0.4869635 0.4003888 0.1005657 -2.4982667 -0.6845245 0.1224628 -0.1573600 -1.1778132 34 O -1.2099479 -0.4869635 -0.4003888 -0.1005657 -2.4982667 -0.6845245 -0.1224628 -0.1573600 -1.1778132 35 O -1.2099479 0.4869635 -0.4003888 0.1005657 -2.4982667 0.6845245 -0.1224628 0.1573600 -1.1778132 36 O -1.2099479 -0.4869635 0.4003888 -0.1005657 -2.4982667 0.6845245 0.1224628 0.1573600 -1.1778132 37 O -1.2099479 0.4869635 0.4003888 0.1005657 -2.4982667 -0.6845245 0.1224628 -0.1573600 -1.1778132 38 O -1.2099479 -0.4869635 -0.4003888 -0.1005657 -2.4982667 -0.6845245 -0.1224628 -0.1573600 -1.1778132 39 O -1.2099479 0.4869635 -0.4003888 0.1005657 -2.4982667 0.6845245 -0.1224628 0.1573600 -1.1778132 40 O -1.2737978 0.2215812 0.1608896 0.1709613 -2.0404185 -1.6384086 0.1567018 -1.3387761 -2.3092993 41 Ca 2.3442790 -0.0818669 0.0239787 -0.2510372 2.9393013 0.1618651 -0.0952336 0.3403820 2.7402707 42 Ca 2.3442790 0.0818669 -0.0239787 0.2510372 2.9393013 0.1618651 0.0952336 0.3403820 2.7402707 43 Ca 2.3442790 -0.0818669 -0.0239787 -0.2510372 2.9393013 -0.1618651 0.0952336 -0.3403820 2.7402707 44 Ca 2.3442790 0.0818669 0.0239787 0.2510372 2.9393013 -0.1618651 -0.0952336 -0.3403820 2.7402707 45 Ca 2.3442790 -0.0818669 0.0239787 -0.2510372 2.9393013 0.1618651 -0.0952336 0.3403820 2.7402707 46 Ca 2.3442790 0.0818669 -0.0239787 0.2510372 2.9393013 0.1618651 0.0952336 0.3403820 2.7402707 47 Ca 2.3442790 -0.0818669 -0.0239787 -0.2510372 2.9393013 -0.1618651 0.0952336 -0.3403820 2.7402707 48 Ca 2.3442790 0.0818669 0.0239787 0.2510372 2.9393013 -0.1618651 -0.0952336 -0.3403820 2.7402707 49 Se 2.2317176 0.1001734 -0.3314465 0.0076518 3.3485837 0.2408118 -0.6661136 0.4772887 3.3492855 50 Se 2.2317176 -0.1001734 0.3314465 -0.0076518 3.3485837 0.2408118 0.6661136 0.4772887 3.3492855 51 Se 2.2317176 0.1001734 0.3314465 0.0076518 3.3485837 -0.2408118 0.6661136 -0.4772887 3.3492855 52 Se 2.2317176 -0.1001734 -0.3314465 -0.0076518 3.3485837 -0.2408118 -0.6661136 -0.4772887 3.3492855 53 Se 2.2317176 0.1001734 -0.3314465 0.0076518 3.3485837 0.2408118 -0.6661136 0.4772887 3.3492855 54 Se 2.2317176 -0.1001734 0.3314465 -0.0076518 3.3485837 0.2408118 0.6661136 0.4772887 3.3492855 55 Se 2.2317176 0.1001734 0.3314465 0.0076518 3.3485837 -0.2408118 0.6661136 -0.4772887 3.3492855 56 Se 2.2317176 -0.1001734 -0.3314465 -0.0076518 3.3485837 -0.2408118 -0.6661136 -0.4772887 3.3492855 57 Se 2.6107204 0.2658299 -0.5707576 0.7172273 2.9772029 0.7207091 -0.2768149 0.5109387 2.7555722 58 Se 2.6107204 -0.2658299 0.5707576 -0.7172273 2.9772029 0.7207091 0.2768149 0.5109387 2.7555722 59 Se 2.6107204 0.2658299 0.5707576 0.7172273 2.9772029 -0.7207091 0.2768149 -0.5109387 2.7555722 60 Se 2.6107204 -0.2658299 -0.5707576 -0.7172273 2.9772029 -0.7207091 -0.2768149 -0.5109387 2.7555722 61 Se 2.6107204 0.2658299 -0.5707576 0.7172273 2.9772029 0.7207091 -0.2768149 0.5109387 2.7555722 62 Se 2.6107204 -0.2658299 0.5707576 -0.7172273 2.9772029 0.7207091 0.2768149 0.5109387 2.7555722 63 Se 2.6107204 0.2658299 0.5707576 0.7172273 2.9772029 -0.7207091 0.2768149 -0.5109387 2.7555722 64 Se 2.6107204 -0.2658299 -0.5707576 -0.7172273 2.9772029 -0.7207091 -0.2768149 -0.5109387 2.7555722 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 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] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 35, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:36:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:36:40]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.395286910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.538988860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.186647080000000 Atomic positions (fractional): 1 O 0.75689899208210 0.17809126228395 0.19058567626892 15.999 2 O 0.25689899208210 0.32190873771605 0.80941432373108 15.999 3 O 0.74310100791790 0.82190873771605 0.69058567626892 15.999 4 O 0.24310100791790 0.67809126228395 0.30941432373108 15.999 5 O 0.24310100791790 0.82190873771605 0.80941432373108 15.999 6 O 0.74310100791790 0.67809126228395 0.19058567626892 15.999 7 O 0.25689899208210 0.17809126228395 0.30941432373108 15.999 8 O 0.75689899208210 0.32190873771605 0.69058567626892 15.999 9 O 0.78707975334307 0.29083246881313 0.98566602878221 15.999 10 O 0.28707975334307 0.20916753118687 0.01433397121779 15.999 11 O 0.71292024665693 0.70916753118687 0.48566602878221 15.999 12 O 0.21292024665693 0.79083246881313 0.51433397121779 15.999 13 O 0.21292024665693 0.70916753118687 0.01433397121779 15.999 14 O 0.71292024665693 0.79083246881313 0.98566602878221 15.999 15 O 0.28707975334307 0.29083246881313 0.51433397121779 15.999 16 O 0.90687916464601 0.52180479718675 0.32485812557886 15.999 17 O 0.78707975334307 0.20916753118687 0.48566602878221 15.999 18 O 0.25363399830952 0.13603183573500 0.77585925193803 15.999 19 O 0.74636600169048 0.63603183573500 0.72414074806197 15.999 20 O 0.24636600169048 0.86396816426500 0.27585925193803 15.999 21 O 0.24636600169048 0.63603183573500 0.77585925193803 15.999 22 O 0.74636600169048 0.86396816426500 0.22414074806197 15.999 23 O 0.25363399830952 0.36396816426500 0.27585925193803 15.999 24 O 0.75363399830952 0.13603183573500 0.72414074806197 15.999 25 O 0.61759763898198 0.06593091565591 0.94319674391166 15.999 26 O 0.11759763898198 0.43406908434409 0.05680325608834 15.999 27 O 0.88240236101802 0.93406908434409 0.44319674391166 15.999 28 O 0.38240236101802 0.56593091565591 0.55680325608834 15.999 29 O 0.38240236101802 0.93406908434409 0.05680325608834 15.999 30 O 0.88240236101802 0.56593091565591 0.94319674391166 15.999 31 O 0.11759763898198 0.06593091565591 0.55680325608834 15.999 32 O 0.61759763898198 0.43406908434409 0.44319674391166 15.999 33 O 0.90687916464601 0.97819520281325 0.82485812557886 15.999 34 O 0.40687916464601 0.52180479718675 0.17514187442114 15.999 35 O 0.59312083535399 0.02180479718675 0.32485812557886 15.999 36 O 0.09312083535399 0.47819520281325 0.67514187442114 15.999 37 O 0.09312083535399 0.02180479718675 0.17514187442114 15.999 38 O 0.59312083535399 0.47819520281325 0.82485812557886 15.999 39 O 0.40687916464601 0.97819520281325 0.67514187442114 15.999 40 O 0.75363399830952 0.36396816426500 0.22414074806197 15.999 41 Ca 0.55756876630495 0.59181025234670 0.35861363703486 40.078 42 Ca 0.05756876630495 0.90818974765330 0.64138636296514 40.078 43 Ca 0.94243123369505 0.40818974765330 0.85861363703486 40.078 44 Ca 0.44243123369505 0.09181025234670 0.14138636296514 40.078 45 Ca 0.44243123369505 0.40818974765330 0.64138636296514 40.078 46 Ca 0.94243123369505 0.09181025234670 0.35861363703486 40.078 47 Ca 0.05756876630495 0.59181025234670 0.14138636296514 40.078 48 Ca 0.55756876630495 0.90818974765330 0.85861363703486 40.078 49 Se 0.89545603590162 0.26929838206458 0.13268632975909 78.960 50 Se 0.39545603590162 0.23070161793542 0.86731367024091 78.960 51 Se 0.60454396409838 0.73070161793542 0.63268632975909 78.960 52 Se 0.10454396409838 0.76929838206458 0.36731367024091 78.960 53 Se 0.10454396409838 0.73070161793542 0.86731367024091 78.960 54 Se 0.60454396409838 0.76929838206458 0.13268632975909 78.960 55 Se 0.39545603590162 0.26929838206458 0.36731367024091 78.960 56 Se 0.89545603590162 0.23070161793542 0.63268632975909 78.960 57 Se 0.85615994652046 0.41346617914792 0.37692317244507 78.960 58 Se 0.35615994652046 0.08653382085208 0.62307682755493 78.960 59 Se 0.64384005347954 0.58653382085208 0.87692317244507 78.960 60 Se 0.14384005347955 0.91346617914792 0.12307682755493 78.960 61 Se 0.14384005347955 0.58653382085208 0.62307682755493 78.960 62 Se 0.64384005347954 0.91346617914792 0.37692317244507 78.960 63 Se 0.35615994652046 0.41346617914792 0.12307682755493 78.960 64 Se 0.85615994652046 0.08653382085208 0.87692317244507 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.790573820000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.538988860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.186647080000000 Atomic positions (fractional): 1 O 0.37844949604105 0.17809126228395 0.19058567626892 15.999 > 1 2 O 0.87844949604105 0.17809126228395 0.19058567626892 15.999 > 1 3 O 0.12844949604105 0.32190873771605 0.80941432373108 15.999 > 3 4 O 0.62844949604105 0.32190873771605 0.80941432373108 15.999 > 3 5 O 0.37155050395895 0.82190873771605 0.69058567626892 15.999 > 5 6 O 0.87155050395895 0.82190873771605 0.69058567626892 15.999 > 5 7 O 0.12155050395895 0.67809126228395 0.30941432373108 15.999 > 7 8 O 0.62155050395895 0.67809126228395 0.30941432373108 15.999 > 7 9 O 0.12155050395895 0.82190873771605 0.80941432373108 15.999 > 9 10 O 0.62155050395895 0.82190873771605 0.80941432373108 15.999 > 9 11 O 0.37155050395895 0.67809126228395 0.19058567626892 15.999 > 11 12 O 0.87155050395895 0.67809126228395 0.19058567626892 15.999 > 11 13 O 0.12844949604105 0.17809126228395 0.30941432373108 15.999 > 13 14 O 0.62844949604105 0.17809126228395 0.30941432373108 15.999 > 13 15 O 0.37844949604105 0.32190873771605 0.69058567626892 15.999 > 15 16 O 0.87844949604105 0.32190873771605 0.69058567626892 15.999 > 15 17 O 0.39353987667154 0.29083246881313 0.98566602878221 15.999 > 17 18 O 0.89353987667154 0.29083246881313 0.98566602878221 15.999 > 17 19 O 0.14353987667154 0.20916753118687 0.01433397121779 15.999 > 19 20 O 0.64353987667154 0.20916753118687 0.01433397121779 15.999 > 19 21 O 0.35646012332846 0.70916753118687 0.48566602878221 15.999 > 21 22 O 0.85646012332846 0.70916753118687 0.48566602878221 15.999 > 21 23 O 0.10646012332846 0.79083246881313 0.51433397121779 15.999 > 23 24 O 0.60646012332846 0.79083246881313 0.51433397121779 15.999 > 23 25 O 0.10646012332846 0.70916753118687 0.01433397121779 15.999 > 25 26 O 0.60646012332846 0.70916753118687 0.01433397121779 15.999 > 25 27 O 0.35646012332846 0.79083246881313 0.98566602878221 15.999 > 27 28 O 0.85646012332846 0.79083246881313 0.98566602878221 15.999 > 27 29 O 0.14353987667154 0.29083246881313 0.51433397121779 15.999 > 29 30 O 0.64353987667154 0.29083246881313 0.51433397121779 15.999 > 29 31 O 0.45343958232300 0.52180479718675 0.32485812557886 15.999 > 31 32 O 0.95343958232300 0.52180479718675 0.32485812557886 15.999 > 31 33 O 0.39353987667154 0.20916753118687 0.48566602878221 15.999 > 33 34 O 0.89353987667154 0.20916753118687 0.48566602878221 15.999 > 33 35 O 0.12681699915476 0.13603183573500 0.77585925193803 15.999 > 35 36 O 0.62681699915476 0.13603183573500 0.77585925193803 15.999 > 35 37 O 0.37318300084524 0.63603183573500 0.72414074806197 15.999 > 37 38 O 0.87318300084524 0.63603183573500 0.72414074806197 15.999 > 37 39 O 0.12318300084524 0.86396816426500 0.27585925193803 15.999 > 39 40 O 0.62318300084524 0.86396816426500 0.27585925193803 15.999 > 39 41 O 0.12318300084524 0.63603183573500 0.77585925193803 15.999 > 41 42 O 0.62318300084524 0.63603183573500 0.77585925193803 15.999 > 41 43 O 0.37318300084524 0.86396816426500 0.22414074806197 15.999 > 43 44 O 0.87318300084524 0.86396816426500 0.22414074806197 15.999 > 43 45 O 0.12681699915476 0.36396816426500 0.27585925193803 15.999 > 45 46 O 0.62681699915476 0.36396816426500 0.27585925193803 15.999 > 45 47 O 0.37681699915476 0.13603183573500 0.72414074806197 15.999 > 47 48 O 0.87681699915476 0.13603183573500 0.72414074806197 15.999 > 47 49 O 0.30879881949099 0.06593091565591 0.94319674391166 15.999 > 49 50 O 0.80879881949099 0.06593091565591 0.94319674391166 15.999 > 49 51 O 0.05879881949099 0.43406908434409 0.05680325608834 15.999 > 51 52 O 0.55879881949099 0.43406908434409 0.05680325608834 15.999 > 51 53 O 0.44120118050901 0.93406908434409 0.44319674391166 15.999 > 53 54 O 0.94120118050901 0.93406908434409 0.44319674391166 15.999 > 53 55 O 0.19120118050901 0.56593091565591 0.55680325608834 15.999 > 55 56 O 0.69120118050901 0.56593091565591 0.55680325608834 15.999 > 55 57 O 0.19120118050901 0.93406908434409 0.05680325608834 15.999 > 57 58 O 0.69120118050901 0.93406908434409 0.05680325608834 15.999 > 57 59 O 0.44120118050901 0.56593091565591 0.94319674391166 15.999 > 59 60 O 0.94120118050901 0.56593091565591 0.94319674391166 15.999 > 59 61 O 0.05879881949099 0.06593091565591 0.55680325608834 15.999 > 61 62 O 0.55879881949099 0.06593091565591 0.55680325608834 15.999 > 61 63 O 0.30879881949099 0.43406908434409 0.44319674391166 15.999 > 63 64 O 0.80879881949099 0.43406908434409 0.44319674391166 15.999 > 63 65 O 0.45343958232300 0.97819520281325 0.82485812557886 15.999 > 65 66 O 0.95343958232300 0.97819520281325 0.82485812557886 15.999 > 65 67 O 0.20343958232300 0.52180479718675 0.17514187442114 15.999 > 67 68 O 0.70343958232300 0.52180479718675 0.17514187442114 15.999 > 67 69 O 0.29656041767700 0.02180479718675 0.32485812557886 15.999 > 69 70 O 0.79656041767700 0.02180479718675 0.32485812557886 15.999 > 69 71 O 0.04656041767700 0.47819520281325 0.67514187442114 15.999 > 71 72 O 0.54656041767700 0.47819520281325 0.67514187442114 15.999 > 71 73 O 0.04656041767700 0.02180479718675 0.17514187442114 15.999 > 73 74 O 0.54656041767700 0.02180479718675 0.17514187442114 15.999 > 73 75 O 0.29656041767700 0.47819520281325 0.82485812557886 15.999 > 75 76 O 0.79656041767700 0.47819520281325 0.82485812557886 15.999 > 75 77 O 0.20343958232300 0.97819520281325 0.67514187442114 15.999 > 77 78 O 0.70343958232300 0.97819520281325 0.67514187442114 15.999 > 77 79 O 0.37681699915476 0.36396816426500 0.22414074806197 15.999 > 79 80 O 0.87681699915476 0.36396816426500 0.22414074806197 15.999 > 79 81 Ca 0.27878438315248 0.59181025234670 0.35861363703486 40.078 > 81 82 Ca 0.77878438315248 0.59181025234670 0.35861363703486 40.078 > 81 83 Ca 0.02878438315248 0.90818974765330 0.64138636296514 40.078 > 83 84 Ca 0.52878438315248 0.90818974765330 0.64138636296514 40.078 > 83 85 Ca 0.47121561684752 0.40818974765330 0.85861363703486 40.078 > 85 86 Ca 0.97121561684752 0.40818974765330 0.85861363703486 40.078 > 85 87 Ca 0.22121561684752 0.09181025234670 0.14138636296514 40.078 > 87 88 Ca 0.72121561684752 0.09181025234670 0.14138636296514 40.078 > 87 89 Ca 0.22121561684752 0.40818974765330 0.64138636296514 40.078 > 89 90 Ca 0.72121561684752 0.40818974765330 0.64138636296514 40.078 > 89 91 Ca 0.47121561684752 0.09181025234670 0.35861363703486 40.078 > 91 92 Ca 0.97121561684752 0.09181025234670 0.35861363703486 40.078 > 91 93 Ca 0.02878438315248 0.59181025234670 0.14138636296514 40.078 > 93 94 Ca 0.52878438315248 0.59181025234670 0.14138636296514 40.078 > 93 95 Ca 0.27878438315248 0.90818974765330 0.85861363703486 40.078 > 95 96 Ca 0.77878438315248 0.90818974765330 0.85861363703486 40.078 > 95 97 Se 0.44772801795081 0.26929838206458 0.13268632975909 78.960 > 97 98 Se 0.94772801795081 0.26929838206458 0.13268632975909 78.960 > 97 99 Se 0.19772801795081 0.23070161793542 0.86731367024091 78.960 > 99 100 Se 0.69772801795081 0.23070161793542 0.86731367024091 78.960 > 99 101 Se 0.30227198204919 0.73070161793542 0.63268632975909 78.960 > 101 102 Se 0.80227198204919 0.73070161793542 0.63268632975909 78.960 > 101 103 Se 0.05227198204919 0.76929838206458 0.36731367024091 78.960 > 103 104 Se 0.55227198204919 0.76929838206458 0.36731367024091 78.960 > 103 105 Se 0.05227198204919 0.73070161793542 0.86731367024091 78.960 > 105 106 Se 0.55227198204919 0.73070161793542 0.86731367024091 78.960 > 105 107 Se 0.30227198204919 0.76929838206458 0.13268632975909 78.960 > 107 108 Se 0.80227198204919 0.76929838206458 0.13268632975909 78.960 > 107 109 Se 0.19772801795081 0.26929838206458 0.36731367024091 78.960 > 109 110 Se 0.69772801795081 0.26929838206458 0.36731367024091 78.960 > 109 111 Se 0.44772801795081 0.23070161793542 0.63268632975909 78.960 > 111 112 Se 0.94772801795081 0.23070161793542 0.63268632975909 78.960 > 111 113 Se 0.42807997326023 0.41346617914792 0.37692317244507 78.960 > 113 114 Se 0.92807997326023 0.41346617914792 0.37692317244507 78.960 > 113 115 Se 0.17807997326023 0.08653382085208 0.62307682755493 78.960 > 115 116 Se 0.67807997326023 0.08653382085208 0.62307682755493 78.960 > 115 117 Se 0.32192002673977 0.58653382085208 0.87692317244507 78.960 > 117 118 Se 0.82192002673977 0.58653382085208 0.87692317244507 78.960 > 117 119 Se 0.07192002673977 0.91346617914792 0.12307682755493 78.960 > 119 120 Se 0.57192002673977 0.91346617914792 0.12307682755493 78.960 > 119 121 Se 0.07192002673977 0.58653382085208 0.62307682755493 78.960 > 121 122 Se 0.57192002673977 0.58653382085208 0.62307682755493 78.960 > 121 123 Se 0.32192002673977 0.91346617914792 0.37692317244507 78.960 > 123 124 Se 0.82192002673977 0.91346617914792 0.37692317244507 78.960 > 123 125 Se 0.17807997326023 0.41346617914792 0.12307682755493 78.960 > 125 126 Se 0.67807997326023 0.41346617914792 0.12307682755493 78.960 > 125 127 Se 0.42807997326023 0.08653382085208 0.87692317244507 78.960 > 127 128 Se 0.92807997326023 0.08653382085208 0.87692317244507 78.960 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3480906 0.0000000 0.0000000 0.0000000 3.7413916 0.0000000 0.0000000 0.0000000 3.7502983 -------------------------- Born effective charges -------------------------- 1 O -1.4069592 -0.2507670 0.0194162 -0.9286174 -2.1991587 0.5602447 0.2460372 0.4484994 -1.3234054 2 O -1.4069592 0.2507670 -0.0194162 0.9286174 -2.1991587 0.5602447 -0.2460372 0.4484994 -1.3234054 3 O -1.4069592 -0.2507670 -0.0194162 -0.9286174 -2.1991587 -0.5602447 -0.2460372 -0.4484994 -1.3234054 4 O -1.4069592 0.2507670 0.0194162 0.9286174 -2.1991587 -0.5602447 0.2460372 -0.4484994 -1.3234054 5 O -1.4069592 -0.2507670 0.0194162 -0.9286174 -2.1991587 0.5602447 0.2460372 0.4484994 -1.3234054 6 O -1.4069592 0.2507670 -0.0194162 0.9286174 -2.1991587 0.5602447 -0.2460372 0.4484994 -1.3234054 7 O -1.4069592 -0.2507670 -0.0194162 -0.9286174 -2.1991587 -0.5602447 -0.2460372 -0.4484994 -1.3234054 8 O -1.4069592 0.2507670 0.0194162 0.9286174 -2.1991587 -0.5602447 0.2460372 -0.4484994 -1.3234054 9 O -1.2171780 -0.1672288 -0.1848950 -0.1074966 -1.1923078 0.0348569 -0.6231420 0.2836376 -2.4625971 10 O -1.2171780 0.1672288 0.1848950 0.1074966 -1.1923078 0.0348569 0.6231420 0.2836376 -2.4625971 11 O -1.2171780 -0.1672288 0.1848950 -0.1074966 -1.1923078 -0.0348569 0.6231420 -0.2836376 -2.4625971 12 O -1.2171780 0.1672288 -0.1848950 0.1074966 -1.1923078 -0.0348569 -0.6231420 -0.2836376 -2.4625971 13 O -1.2171780 -0.1672288 -0.1848950 -0.1074966 -1.1923078 0.0348569 -0.6231420 0.2836376 -2.4625971 14 O -1.2171780 0.1672288 0.1848950 0.1074966 -1.1923078 0.0348569 0.6231420 0.2836376 -2.4625971 15 O -1.2171780 -0.1672288 0.1848950 -0.1074966 -1.1923078 -0.0348569 0.6231420 -0.2836376 -2.4625971 16 O -1.2099479 -0.4869635 0.4003888 -0.1005657 -2.4982667 0.6845245 0.1224628 0.1573600 -1.1778132 17 O -1.2171780 0.1672288 -0.1848950 0.1074966 -1.1923078 -0.0348569 -0.6231420 -0.2836376 -2.4625971 18 O -1.2737978 -0.2215812 -0.1608896 -0.1709613 -2.0404185 -1.6384086 -0.1567018 -1.3387761 -2.3092993 19 O -1.2737978 0.2215812 -0.1608896 0.1709613 -2.0404185 1.6384086 -0.1567018 1.3387761 -2.3092993 20 O -1.2737978 -0.2215812 0.1608896 -0.1709613 -2.0404185 1.6384086 0.1567018 1.3387761 -2.3092993 21 O -1.2737978 0.2215812 0.1608896 0.1709613 -2.0404185 -1.6384086 0.1567018 -1.3387761 -2.3092993 22 O -1.2737978 -0.2215812 -0.1608896 -0.1709613 -2.0404185 -1.6384086 -0.1567018 -1.3387761 -2.3092993 23 O -1.2737978 0.2215812 -0.1608896 0.1709613 -2.0404185 1.6384086 -0.1567018 1.3387761 -2.3092993 24 O -1.2737978 -0.2215812 0.1608896 -0.1709613 -2.0404185 1.6384086 0.1567018 1.3387761 -2.3092993 25 O -2.0788341 -0.2355910 0.4663039 -0.0298316 -1.3349360 0.0629265 1.0730499 0.2487352 -1.5720133 26 O -2.0788341 0.2355910 -0.4663039 0.0298316 -1.3349360 0.0629265 -1.0730499 0.2487352 -1.5720133 27 O -2.0788341 -0.2355910 -0.4663039 -0.0298316 -1.3349360 -0.0629265 -1.0730499 -0.2487352 -1.5720133 28 O -2.0788341 0.2355910 0.4663039 0.0298316 -1.3349360 -0.0629265 1.0730499 -0.2487352 -1.5720133 29 O -2.0788341 -0.2355910 0.4663039 -0.0298316 -1.3349360 0.0629265 1.0730499 0.2487352 -1.5720133 30 O -2.0788341 0.2355910 -0.4663039 0.0298316 -1.3349360 0.0629265 -1.0730499 0.2487352 -1.5720133 31 O -2.0788341 -0.2355910 -0.4663039 -0.0298316 -1.3349360 -0.0629265 -1.0730499 -0.2487352 -1.5720133 32 O -2.0788341 0.2355910 0.4663039 0.0298316 -1.3349360 -0.0629265 1.0730499 -0.2487352 -1.5720133 33 O -1.2099479 0.4869635 0.4003888 0.1005657 -2.4982667 -0.6845245 0.1224628 -0.1573600 -1.1778132 34 O -1.2099479 -0.4869635 -0.4003888 -0.1005657 -2.4982667 -0.6845245 -0.1224628 -0.1573600 -1.1778132 35 O -1.2099479 0.4869635 -0.4003888 0.1005657 -2.4982667 0.6845245 -0.1224628 0.1573600 -1.1778132 36 O -1.2099479 -0.4869635 0.4003888 -0.1005657 -2.4982667 0.6845245 0.1224628 0.1573600 -1.1778132 37 O -1.2099479 0.4869635 0.4003888 0.1005657 -2.4982667 -0.6845245 0.1224628 -0.1573600 -1.1778132 38 O -1.2099479 -0.4869635 -0.4003888 -0.1005657 -2.4982667 -0.6845245 -0.1224628 -0.1573600 -1.1778132 39 O -1.2099479 0.4869635 -0.4003888 0.1005657 -2.4982667 0.6845245 -0.1224628 0.1573600 -1.1778132 40 O -1.2737978 0.2215812 0.1608896 0.1709613 -2.0404185 -1.6384086 0.1567018 -1.3387761 -2.3092993 41 Ca 2.3442790 -0.0818669 0.0239787 -0.2510372 2.9393013 0.1618651 -0.0952336 0.3403820 2.7402707 42 Ca 2.3442790 0.0818669 -0.0239787 0.2510372 2.9393013 0.1618651 0.0952336 0.3403820 2.7402707 43 Ca 2.3442790 -0.0818669 -0.0239787 -0.2510372 2.9393013 -0.1618651 0.0952336 -0.3403820 2.7402707 44 Ca 2.3442790 0.0818669 0.0239787 0.2510372 2.9393013 -0.1618651 -0.0952336 -0.3403820 2.7402707 45 Ca 2.3442790 -0.0818669 0.0239787 -0.2510372 2.9393013 0.1618651 -0.0952336 0.3403820 2.7402707 46 Ca 2.3442790 0.0818669 -0.0239787 0.2510372 2.9393013 0.1618651 0.0952336 0.3403820 2.7402707 47 Ca 2.3442790 -0.0818669 -0.0239787 -0.2510372 2.9393013 -0.1618651 0.0952336 -0.3403820 2.7402707 48 Ca 2.3442790 0.0818669 0.0239787 0.2510372 2.9393013 -0.1618651 -0.0952336 -0.3403820 2.7402707 49 Se 2.2317176 0.1001734 -0.3314465 0.0076518 3.3485837 0.2408118 -0.6661136 0.4772887 3.3492855 50 Se 2.2317176 -0.1001734 0.3314465 -0.0076518 3.3485837 0.2408118 0.6661136 0.4772887 3.3492855 51 Se 2.2317176 0.1001734 0.3314465 0.0076518 3.3485837 -0.2408118 0.6661136 -0.4772887 3.3492855 52 Se 2.2317176 -0.1001734 -0.3314465 -0.0076518 3.3485837 -0.2408118 -0.6661136 -0.4772887 3.3492855 53 Se 2.2317176 0.1001734 -0.3314465 0.0076518 3.3485837 0.2408118 -0.6661136 0.4772887 3.3492855 54 Se 2.2317176 -0.1001734 0.3314465 -0.0076518 3.3485837 0.2408118 0.6661136 0.4772887 3.3492855 55 Se 2.2317176 0.1001734 0.3314465 0.0076518 3.3485837 -0.2408118 0.6661136 -0.4772887 3.3492855 56 Se 2.2317176 -0.1001734 -0.3314465 -0.0076518 3.3485837 -0.2408118 -0.6661136 -0.4772887 3.3492855 57 Se 2.6107204 0.2658299 -0.5707576 0.7172273 2.9772029 0.7207091 -0.2768149 0.5109387 2.7555722 58 Se 2.6107204 -0.2658299 0.5707576 -0.7172273 2.9772029 0.7207091 0.2768149 0.5109387 2.7555722 59 Se 2.6107204 0.2658299 0.5707576 0.7172273 2.9772029 -0.7207091 0.2768149 -0.5109387 2.7555722 60 Se 2.6107204 -0.2658299 -0.5707576 -0.7172273 2.9772029 -0.7207091 -0.2768149 -0.5109387 2.7555722 61 Se 2.6107204 0.2658299 -0.5707576 0.7172273 2.9772029 0.7207091 -0.2768149 0.5109387 2.7555722 62 Se 2.6107204 -0.2658299 0.5707576 -0.7172273 2.9772029 0.7207091 0.2768149 0.5109387 2.7555722 63 Se 2.6107204 0.2658299 0.5707576 0.7172273 2.9772029 -0.7207091 0.2768149 -0.5109387 2.7555722 64 Se 2.6107204 -0.2658299 -0.5707576 -0.7172273 2.9772029 -0.7207091 -0.2768149 -0.5109387 2.7555722 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (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 ... [ 8 3 5 ] 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: 0.42, Number of G-points: 285, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.568 ( 0.000 0.000 0.000) 0.000 1.691 ( 0.000 0.000 0.000) 0.000 1.693 ( 0.000 0.000 0.000) 0.000 1.711 ( 0.000 0.000 0.000) 0.000 1.764 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.114 ( 0.000 0.000 0.000) 0.000 2.141 ( 0.000 0.000 0.000) 0.000 2.460 ( 0.000 0.000 0.000) 0.000 2.466 ( 0.000 0.000 0.000) 0.000 2.563 ( 0.000 0.000 0.000) 0.000 2.566 ( 0.000 0.000 0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 2.601 ( 0.000 0.000 0.000) 0.000 2.730 ( 0.000 0.000 0.000) 0.000 2.766 ( 0.000 0.000 0.000) 0.000 2.836 ( 0.000 0.000 0.000) 0.000 2.903 ( 0.000 0.000 0.000) 0.000 2.913 ( 0.000 0.000 0.000) 0.000 3.029 ( 0.000 0.000 0.000) 0.000 3.156 ( 0.000 0.000 0.000) 0.000 3.249 ( 0.000 0.000 0.000) 0.000 3.274 ( 0.000 0.000 0.000) 0.000 3.391 ( 0.000 0.000 0.000) 0.000 3.504 ( 0.000 0.000 0.000) 0.000 3.581 ( 0.000 0.000 0.000) 0.000 3.668 ( 0.000 0.000 0.000) 0.000 3.681 ( 0.000 0.000 0.000) 0.000 3.691 ( 0.000 0.000 0.000) 0.000 3.715 ( 0.000 0.000 0.000) 0.000 3.740 ( 0.000 0.000 0.000) 0.000 3.747 ( 0.000 0.000 0.000) 0.000 3.844 ( 0.000 0.000 0.000) 0.000 3.865 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 3.913 ( 0.000 0.000 0.000) 0.000 3.983 ( 0.000 0.000 0.000) 0.000 3.997 ( 0.000 0.000 0.000) 0.000 4.071 ( 0.000 0.000 0.000) 0.000 4.098 ( 0.000 0.000 0.000) 0.000 4.099 ( 0.000 0.000 0.000) 0.000 4.176 ( 0.000 0.000 0.000) 0.000 4.362 ( 0.000 0.000 0.000) 0.000 4.406 ( 0.000 0.000 0.000) 0.000 4.482 ( 0.000 0.000 0.000) 0.000 4.504 ( 0.000 0.000 0.000) 0.000 4.533 ( 0.000 0.000 0.000) 0.000 4.582 ( 0.000 0.000 0.000) 0.000 4.664 ( 0.000 0.000 0.000) 0.000 4.809 ( 0.000 0.000 0.000) 0.000 4.835 ( 0.000 0.000 0.000) 0.000 5.026 ( 0.000 0.000 0.000) 0.000 5.102 ( 0.000 0.000 0.000) 0.000 5.172 ( 0.000 0.000 0.000) 0.000 5.192 ( 0.000 0.000 0.000) 0.000 5.217 ( 0.000 0.000 0.000) 0.000 5.304 ( 0.000 0.000 0.000) 0.000 5.598 ( 0.000 0.000 0.000) 0.000 5.656 ( 0.000 0.000 0.000) 0.000 5.799 ( 0.000 0.000 0.000) 0.000 5.813 ( 0.000 0.000 0.000) 0.000 5.821 ( 0.000 0.000 0.000) 0.000 5.859 ( 0.000 0.000 0.000) 0.000 5.920 ( 0.000 0.000 0.000) 0.000 5.992 ( 0.000 0.000 0.000) 0.000 6.108 ( 0.000 0.000 0.000) 0.000 6.150 ( 0.000 0.000 0.000) 0.000 6.157 ( 0.000 0.000 0.000) 0.000 6.181 ( 0.000 0.000 0.000) 0.000 6.216 ( 0.000 0.000 0.000) 0.000 6.232 ( 0.000 0.000 0.000) 0.000 6.240 ( 0.000 0.000 0.000) 0.000 6.243 ( 0.000 0.000 0.000) 0.000 6.290 ( 0.000 0.000 0.000) 0.000 6.293 ( 0.000 0.000 0.000) 0.000 6.446 ( 0.000 0.000 0.000) 0.000 6.467 ( 0.000 0.000 0.000) 0.000 6.506 ( 0.000 0.000 0.000) 0.000 6.579 ( 0.000 0.000 0.000) 0.000 6.685 ( 0.000 0.000 0.000) 0.000 6.696 ( 0.000 0.000 0.000) 0.000 6.836 ( 0.000 0.000 0.000) 0.000 6.894 ( 0.000 0.000 0.000) 0.000 6.927 ( 0.000 0.000 0.000) 0.000 7.004 ( 0.000 0.000 0.000) 0.000 7.032 ( 0.000 0.000 0.000) 0.000 7.178 ( 0.000 0.000 0.000) 0.000 7.257 ( 0.000 0.000 0.000) 0.000 7.306 ( 0.000 0.000 0.000) 0.000 7.453 ( 0.000 0.000 0.000) 0.000 7.461 ( 0.000 0.000 0.000) 0.000 7.529 ( 0.000 0.000 0.000) 0.000 7.540 ( 0.000 0.000 0.000) 0.000 7.546 ( 0.000 0.000 0.000) 0.000 7.573 ( 0.000 0.000 0.000) 0.000 7.610 ( 0.000 0.000 0.000) 0.000 7.630 ( 0.000 0.000 0.000) 0.000 7.741 ( 0.000 0.000 0.000) 0.000 7.880 ( 0.000 0.000 0.000) 0.000 7.898 ( 0.000 0.000 0.000) 0.000 7.974 ( 0.000 0.000 0.000) 0.000 8.010 ( 0.000 0.000 0.000) 0.000 8.022 ( 0.000 0.000 0.000) 0.000 8.094 ( 0.000 0.000 0.000) 0.000 8.175 ( 0.000 0.000 0.000) 0.000 8.198 ( 0.000 0.000 0.000) 0.000 8.308 ( 0.000 0.000 0.000) 0.000 8.383 ( 0.000 0.000 0.000) 0.000 8.613 ( 0.000 0.000 0.000) 0.000 8.637 ( 0.000 0.000 0.000) 0.000 8.663 ( 0.000 0.000 0.000) 0.000 8.743 ( 0.000 0.000 0.000) 0.000 8.790 ( 0.000 0.000 0.000) 0.000 8.872 ( 0.000 0.000 0.000) 0.000 9.040 ( 0.000 0.000 0.000) 0.000 9.435 ( 0.000 0.000 0.000) 0.000 9.552 ( 0.000 0.000 0.000) 0.000 9.584 ( 0.000 0.000 0.000) 0.000 9.587 ( 0.000 0.000 0.000) 0.000 9.659 ( 0.000 0.000 0.000) 0.000 9.680 ( 0.000 0.000 0.000) 0.000 10.231 ( 0.000 0.000 0.000) 0.000 10.344 ( 0.000 0.000 0.000) 0.000 12.346 ( 0.000 0.000 0.000) 0.000 12.391 ( 0.000 0.000 0.000) 0.000 12.426 ( 0.000 0.000 0.000) 0.000 12.469 ( 0.000 0.000 0.000) 0.000 12.486 ( 0.000 0.000 0.000) 0.000 12.553 ( 0.000 0.000 0.000) 0.000 12.620 ( 0.000 0.000 0.000) 0.000 12.956 ( 0.000 0.000 0.000) 0.000 12.965 ( 0.000 0.000 0.000) 0.000 13.050 ( 0.000 0.000 0.000) 0.000 13.162 ( 0.000 0.000 0.000) 0.000 13.208 ( 0.000 0.000 0.000) 0.000 13.250 ( 0.000 0.000 0.000) 0.000 13.264 ( 0.000 0.000 0.000) 0.000 13.348 ( 0.000 0.000 0.000) 0.000 13.624 ( 0.000 0.000 0.000) 0.000 15.028 ( 0.000 0.000 0.000) 0.000 15.114 ( 0.000 0.000 0.000) 0.000 15.225 ( 0.000 0.000 0.000) 0.000 15.292 ( 0.000 0.000 0.000) 0.000 15.327 ( 0.000 0.000 0.000) 0.000 15.347 ( 0.000 0.000 0.000) 0.000 15.423 ( 0.000 0.000 0.000) 0.000 15.429 ( 0.000 0.000 0.000) 0.000 15.810 ( 0.000 0.000 0.000) 0.000 16.219 ( 0.000 0.000 0.000) 0.000 16.274 ( 0.000 0.000 0.000) 0.000 16.648 ( 0.000 0.000 0.000) 0.000 16.685 ( 0.000 0.000 0.000) 0.000 16.812 ( 0.000 0.000 0.000) 0.000 16.819 ( 0.000 0.000 0.000) 0.000 17.260 ( 0.000 0.000 0.000) 0.000 22.234 ( 0.000 0.000 0.000) 0.000 22.453 ( 0.000 0.000 0.000) 0.000 22.539 ( 0.000 0.000 0.000) 0.000 22.549 ( 0.000 0.000 0.000) 0.000 22.576 ( 0.000 0.000 0.000) 0.000 22.801 ( 0.000 0.000 0.000) 0.000 22.854 ( 0.000 0.000 0.000) 0.000 23.031 ( 0.000 0.000 0.000) 0.000 23.136 ( 0.000 0.000 0.000) 0.000 23.363 ( 0.000 0.000 0.000) 0.000 23.388 ( 0.000 0.000 0.000) 0.000 23.685 ( 0.000 0.000 0.000) 0.000 23.714 ( 0.000 0.000 0.000) 0.000 23.750 ( 0.000 0.000 0.000) 0.000 24.109 ( 0.000 0.000 0.000) 0.000 24.203 ( 0.000 0.000 0.000) 0.000 24.394 ( 0.000 0.000 0.000) 0.000 24.403 ( 0.000 0.000 0.000) 0.000 24.453 ( 0.000 0.000 0.000) 0.000 24.595 ( 0.000 0.000 0.000) 0.000 24.793 ( 0.000 0.000 0.000) 0.000 24.798 ( 0.000 0.000 0.000) 0.000 24.829 ( 0.000 0.000 0.000) 0.000 24.843 ( 0.000 0.000 0.000) 0.000 24.979 ( 0.000 0.000 0.000) 0.000 24.984 ( 0.000 0.000 0.000) 0.000 25.005 ( 0.000 0.000 0.000) 0.000 25.179 ( 0.000 0.000 0.000) 0.000 25.377 ( 0.000 0.000 0.000) 0.000 25.430 ( 0.000 0.000 0.000) 0.000 25.642 ( 0.000 0.000 0.000) 0.000 25.786 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 23.469 0.000 0.000) 23.469 0.546 ( 27.134 0.000 0.000) 27.134 0.605 ( 30.756 0.000 0.000) 30.756 1.667 ( 9.104 0.000 0.000) 9.104 1.676 ( 1.473 0.000 0.000) 1.473 1.712 ( 1.931 0.000 0.000) 1.931 1.811 ( 4.551 0.000 0.000) 4.551 1.815 ( 7.553 0.000 0.000) 7.553 1.881 ( -7.276 0.000 0.000) 7.276 2.084 ( -2.821 0.000 0.000) 2.821 2.179 ( 3.770 0.000 0.000) 3.770 2.220 ( 7.212 0.000 0.000) 7.212 2.433 ( -2.365 0.000 0.000) 2.365 2.486 ( 1.870 0.000 0.000) 1.870 2.551 ( -1.777 0.000 0.000) 1.777 2.554 ( -1.080 0.000 0.000) 1.080 2.557 ( -0.995 0.000 0.000) 0.995 2.576 ( -1.883 0.000 0.000) 1.883 2.639 ( 2.764 0.000 0.000) 2.764 2.751 ( 1.458 0.000 0.000) 1.458 2.752 ( -0.763 0.000 0.000) 0.763 2.783 ( -11.451 0.000 0.000) 11.451 2.794 ( -3.825 0.000 0.000) 3.825 2.859 ( -3.931 0.000 0.000) 3.931 3.137 ( -2.486 0.000 0.000) 2.486 3.150 ( 5.684 0.000 0.000) 5.684 3.305 ( 5.039 0.000 0.000) 5.039 3.381 ( -1.689 0.000 0.000) 1.689 3.385 ( 9.701 0.000 0.000) 9.701 3.459 ( -4.032 0.000 0.000) 4.032 3.520 ( -5.030 0.000 0.000) 5.030 3.601 ( -10.694 0.000 0.000) 10.694 3.632 ( -8.414 0.000 0.000) 8.414 3.637 ( -3.672 0.000 0.000) 3.672 3.694 ( -1.395 0.000 0.000) 1.395 3.706 ( 0.719 0.000 0.000) 0.719 3.734 ( -4.045 0.000 0.000) 4.045 3.751 ( -2.000 0.000 0.000) 2.000 3.854 ( -3.682 0.000 0.000) 3.682 3.876 ( -0.324 0.000 0.000) 0.324 3.901 ( -4.302 0.000 0.000) 4.302 3.999 ( -6.045 0.000 0.000) 6.045 4.005 ( 4.709 0.000 0.000) 4.709 4.060 ( 4.278 0.000 0.000) 4.278 4.089 ( -0.683 0.000 0.000) 0.683 4.172 ( 2.979 0.000 0.000) 2.979 4.176 ( -0.617 0.000 0.000) 0.617 4.341 ( 0.862 0.000 0.000) 0.862 4.412 ( 0.513 0.000 0.000) 0.513 4.466 ( -3.212 0.000 0.000) 3.212 4.537 ( 4.162 0.000 0.000) 4.162 4.540 ( -0.015 0.000 0.000) 0.015 4.647 ( -1.587 0.000 0.000) 1.587 4.651 ( 6.203 0.000 0.000) 6.203 4.784 ( -6.190 0.000 0.000) 6.190 4.833 ( 2.172 0.000 0.000) 2.172 5.051 ( 2.154 0.000 0.000) 2.154 5.070 ( -2.943 0.000 0.000) 2.943 5.165 ( -1.370 0.000 0.000) 1.370 5.168 ( -1.077 0.000 0.000) 1.077 5.249 ( 1.794 0.000 0.000) 1.794 5.276 ( -2.617 0.000 0.000) 2.617 5.547 ( -8.542 0.000 0.000) 8.542 5.591 ( -1.255 0.000 0.000) 1.255 5.831 ( 2.989 0.000 0.000) 2.989 5.832 ( -1.096 0.000 0.000) 1.096 5.842 ( -2.582 0.000 0.000) 2.582 5.924 ( 0.102 0.000 0.000) 0.102 5.942 ( -1.103 0.000 0.000) 1.103 5.994 ( 1.038 0.000 0.000) 1.038 6.143 ( 2.847 0.000 0.000) 2.847 6.144 ( -3.237 0.000 0.000) 3.237 6.158 ( -0.069 0.000 0.000) 0.069 6.205 ( 3.517 0.000 0.000) 3.517 6.250 ( 0.979 0.000 0.000) 0.979 6.251 ( 7.377 0.000 0.000) 7.377 6.280 ( 0.171 0.000 0.000) 0.171 6.283 ( -0.667 0.000 0.000) 0.667 6.302 ( 1.110 0.000 0.000) 1.110 6.320 ( 6.307 0.000 0.000) 6.307 6.397 ( -0.068 0.000 0.000) 0.068 6.499 ( -0.516 0.000 0.000) 0.516 6.662 ( 3.734 0.000 0.000) 3.734 6.682 ( -0.500 0.000 0.000) 0.500 6.742 ( 4.261 0.000 0.000) 4.261 6.794 ( -3.757 0.000 0.000) 3.757 6.859 ( 0.492 0.000 0.000) 0.492 6.882 ( -0.920 0.000 0.000) 0.920 7.010 ( 1.367 0.000 0.000) 1.367 7.119 ( 7.459 0.000 0.000) 7.459 7.135 ( -3.444 0.000 0.000) 3.444 7.285 ( 3.054 0.000 0.000) 3.054 7.286 ( 2.680 0.000 0.000) 2.680 7.321 ( 1.493 0.000 0.000) 1.493 7.464 ( -0.359 0.000 0.000) 0.359 7.467 ( -0.683 0.000 0.000) 0.683 7.540 ( -0.426 0.000 0.000) 0.426 7.544 ( 1.644 0.000 0.000) 1.644 7.560 ( 0.406 0.000 0.000) 0.406 7.581 ( 0.875 0.000 0.000) 0.875 7.587 ( -3.711 0.000 0.000) 3.711 7.627 ( 1.806 0.000 0.000) 1.806 7.743 ( 0.131 0.000 0.000) 0.131 7.890 ( 0.351 0.000 0.000) 0.351 7.898 ( -0.413 0.000 0.000) 0.413 7.967 ( -0.385 0.000 0.000) 0.385 8.023 ( 1.197 0.000 0.000) 1.197 8.028 ( -1.996 0.000 0.000) 1.996 8.057 ( -3.364 0.000 0.000) 3.364 8.166 ( -0.925 0.000 0.000) 0.925 8.175 ( -2.157 0.000 0.000) 2.157 8.247 ( -4.445 0.000 0.000) 4.445 8.418 ( 2.179 0.000 0.000) 2.179 8.597 ( -1.593 0.000 0.000) 1.593 8.625 ( -1.232 0.000 0.000) 1.232 8.645 ( -1.559 0.000 0.000) 1.559 8.757 ( 1.310 0.000 0.000) 1.310 8.798 ( -7.245 0.000 0.000) 7.245 8.801 ( 0.738 0.000 0.000) 0.738 9.038 ( -8.692 0.000 0.000) 8.692 9.492 ( 4.010 0.000 0.000) 4.010 9.573 ( -0.478 0.000 0.000) 0.478 9.600 ( 4.234 0.000 0.000) 4.234 9.602 ( 0.905 0.000 0.000) 0.905 9.691 ( 1.060 0.000 0.000) 1.060 9.720 ( -1.557 0.000 0.000) 1.557 10.211 ( -1.689 0.000 0.000) 1.689 10.336 ( -0.788 0.000 0.000) 0.788 12.375 ( 2.794 0.000 0.000) 2.794 12.386 ( -0.393 0.000 0.000) 0.393 12.431 ( 0.310 0.000 0.000) 0.310 12.468 ( -0.165 0.000 0.000) 0.165 12.547 ( -0.694 0.000 0.000) 0.694 12.617 ( -0.248 0.000 0.000) 0.248 12.897 ( -0.161 0.000 0.000) 0.161 12.971 ( 0.728 0.000 0.000) 0.728 12.997 ( 3.575 0.000 0.000) 3.575 13.047 ( -0.272 0.000 0.000) 0.272 13.152 ( -1.017 0.000 0.000) 1.017 13.239 ( -2.591 0.000 0.000) 2.591 13.243 ( -0.676 0.000 0.000) 0.676 13.247 ( -1.550 0.000 0.000) 1.550 13.336 ( -1.295 0.000 0.000) 1.295 13.599 ( -2.481 0.000 0.000) 2.481 15.043 ( 1.688 0.000 0.000) 1.688 15.123 ( 0.935 0.000 0.000) 0.935 15.288 ( 6.152 0.000 0.000) 6.152 15.320 ( 2.477 0.000 0.000) 2.477 15.328 ( 0.199 0.000 0.000) 0.199 15.401 ( -1.658 0.000 0.000) 1.658 15.430 ( -0.385 0.000 0.000) 0.385 15.850 ( 3.936 0.000 0.000) 3.936 16.133 ( -0.944 0.000 0.000) 0.944 16.192 ( -2.449 0.000 0.000) 2.449 16.260 ( -1.474 0.000 0.000) 1.474 16.634 ( -1.501 0.000 0.000) 1.501 16.725 ( -6.098 0.000 0.000) 6.098 16.773 ( -4.482 0.000 0.000) 4.482 16.785 ( -2.480 0.000 0.000) 2.480 17.191 ( -6.691 0.000 0.000) 6.691 22.231 ( -0.128 0.000 0.000) 0.128 22.449 ( -0.144 0.000 0.000) 0.144 22.540 ( 0.108 0.000 0.000) 0.108 22.559 ( -1.784 0.000 0.000) 1.784 22.571 ( 2.011 0.000 0.000) 2.011 22.807 ( 0.738 0.000 0.000) 0.738 22.847 ( -2.595 0.000 0.000) 2.595 23.033 ( 0.248 0.000 0.000) 0.248 23.130 ( -0.799 0.000 0.000) 0.799 23.352 ( -1.306 0.000 0.000) 1.306 23.362 ( -2.648 0.000 0.000) 2.648 23.712 ( 2.525 0.000 0.000) 2.525 23.726 ( -1.116 0.000 0.000) 1.116 23.866 ( -14.483 0.000 0.000) 14.483 24.028 ( -1.872 0.000 0.000) 1.872 24.392 ( 9.031 0.000 0.000) 9.031 24.412 ( 3.423 0.000 0.000) 3.423 24.478 ( 2.390 0.000 0.000) 2.390 24.483 ( 5.783 0.000 0.000) 5.783 24.784 ( -1.079 0.000 0.000) 1.079 24.795 ( -0.038 0.000 0.000) 0.038 24.840 ( 1.403 0.000 0.000) 1.403 24.856 ( 1.284 0.000 0.000) 1.284 24.933 ( -6.351 0.000 0.000) 6.351 25.017 ( 3.751 0.000 0.000) 3.751 25.024 ( 3.854 0.000 0.000) 3.854 25.205 ( 1.610 0.000 0.000) 1.610 25.273 ( -8.579 0.000 0.000) 8.579 25.361 ( -3.146 0.000 0.000) 3.146 25.381 ( -4.802 0.000 0.000) 4.802 25.655 ( 0.000 0.000 0.000) 0.000 25.743 ( -4.250 0.000 0.000) 4.250 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 21.329 0.000 0.000) 21.329 1.048 ( 23.856 0.000 0.000) 23.856 1.187 ( 28.015 0.000 0.000) 28.015 1.725 ( -3.092 0.000 0.000) 3.092 1.760 ( 7.097 0.000 0.000) 7.097 1.768 ( 3.694 0.000 0.000) 3.694 1.917 ( 4.703 0.000 0.000) 4.703 1.958 ( 14.521 0.000 0.000) 14.521 1.986 ( 9.609 0.000 0.000) 9.609 2.029 ( -1.333 0.000 0.000) 1.333 2.275 ( 5.462 0.000 0.000) 5.462 2.330 ( 4.051 0.000 0.000) 4.051 2.383 ( -2.481 0.000 0.000) 2.481 2.507 ( -4.256 0.000 0.000) 4.256 2.522 ( -0.981 0.000 0.000) 0.981 2.526 ( 0.569 0.000 0.000) 0.569 2.531 ( -1.023 0.000 0.000) 1.023 2.536 ( -2.643 0.000 0.000) 2.643 2.575 ( -7.693 0.000 0.000) 7.693 2.669 ( -0.039 0.000 0.000) 0.039 2.711 ( -4.027 0.000 0.000) 4.027 2.729 ( -4.321 0.000 0.000) 4.321 2.770 ( 2.856 0.000 0.000) 2.856 2.823 ( 1.644 0.000 0.000) 1.644 3.035 ( -8.264 0.000 0.000) 8.264 3.267 ( -9.630 0.000 0.000) 9.630 3.269 ( 6.511 0.000 0.000) 6.511 3.350 ( -12.815 0.000 0.000) 12.815 3.367 ( -5.234 0.000 0.000) 5.234 3.370 ( -11.934 0.000 0.000) 11.934 3.408 ( 3.967 0.000 0.000) 3.967 3.531 ( 0.235 0.000 0.000) 0.235 3.536 ( -5.483 0.000 0.000) 5.483 3.583 ( 6.344 0.000 0.000) 6.344 3.636 ( -8.722 0.000 0.000) 8.722 3.646 ( -1.368 0.000 0.000) 1.368 3.654 ( -3.198 0.000 0.000) 3.198 3.720 ( -1.791 0.000 0.000) 1.791 3.780 ( -2.408 0.000 0.000) 2.408 3.871 ( 0.801 0.000 0.000) 0.801 3.885 ( 0.912 0.000 0.000) 0.912 3.895 ( -3.013 0.000 0.000) 3.013 4.066 ( 1.416 0.000 0.000) 1.416 4.072 ( -0.905 0.000 0.000) 0.905 4.134 ( 3.087 0.000 0.000) 3.087 4.152 ( -3.267 0.000 0.000) 3.267 4.152 ( -1.351 0.000 0.000) 1.351 4.404 ( -3.176 0.000 0.000) 3.176 4.406 ( -2.348 0.000 0.000) 2.348 4.457 ( 9.118 0.000 0.000) 9.118 4.504 ( -2.607 0.000 0.000) 2.607 4.604 ( -2.888 0.000 0.000) 2.888 4.612 ( 2.912 0.000 0.000) 2.912 4.714 ( 0.520 0.000 0.000) 0.520 4.792 ( 7.652 0.000 0.000) 7.652 4.882 ( 2.633 0.000 0.000) 2.633 5.003 ( -3.531 0.000 0.000) 3.531 5.088 ( 1.086 0.000 0.000) 1.086 5.108 ( -4.225 0.000 0.000) 4.225 5.154 ( -0.749 0.000 0.000) 0.749 5.216 ( -3.246 0.000 0.000) 3.246 5.278 ( 1.307 0.000 0.000) 1.307 5.366 ( -9.338 0.000 0.000) 9.338 5.523 ( -5.675 0.000 0.000) 5.675 5.758 ( -4.554 0.000 0.000) 4.554 5.790 ( -1.467 0.000 0.000) 1.467 5.894 ( 2.347 0.000 0.000) 2.347 5.914 ( -1.283 0.000 0.000) 1.283 5.980 ( 4.050 0.000 0.000) 4.050 6.015 ( 1.054 0.000 0.000) 1.054 6.106 ( -0.512 0.000 0.000) 0.512 6.181 ( 1.719 0.000 0.000) 1.719 6.201 ( 2.637 0.000 0.000) 2.637 6.255 ( -0.851 0.000 0.000) 0.851 6.268 ( -0.434 0.000 0.000) 0.434 6.285 ( 2.609 0.000 0.000) 2.609 6.292 ( 3.705 0.000 0.000) 3.705 6.315 ( 1.046 0.000 0.000) 1.046 6.410 ( 7.328 0.000 0.000) 7.328 6.447 ( 6.179 0.000 0.000) 6.179 6.480 ( 6.601 0.000 0.000) 6.601 6.496 ( 0.482 0.000 0.000) 0.482 6.640 ( -4.313 0.000 0.000) 4.313 6.706 ( 1.395 0.000 0.000) 1.395 6.736 ( -0.951 0.000 0.000) 0.951 6.810 ( 0.583 0.000 0.000) 0.583 6.861 ( -0.543 0.000 0.000) 0.543 6.900 ( 4.526 0.000 0.000) 4.526 7.053 ( -4.936 0.000 0.000) 4.936 7.055 ( 3.152 0.000 0.000) 3.152 7.281 ( 7.590 0.000 0.000) 7.590 7.339 ( 1.877 0.000 0.000) 1.877 7.349 ( 3.510 0.000 0.000) 3.510 7.367 ( 3.863 0.000 0.000) 3.863 7.416 ( -4.986 0.000 0.000) 4.986 7.442 ( -1.928 0.000 0.000) 1.928 7.516 ( -2.699 0.000 0.000) 2.699 7.535 ( 0.012 0.000 0.000) 0.012 7.572 ( 0.991 0.000 0.000) 0.991 7.596 ( 3.074 0.000 0.000) 3.074 7.610 ( 2.140 0.000 0.000) 2.140 7.676 ( 2.896 0.000 0.000) 2.896 7.746 ( 0.175 0.000 0.000) 0.175 7.865 ( -3.125 0.000 0.000) 3.125 7.870 ( -2.268 0.000 0.000) 2.268 7.965 ( -0.185 0.000 0.000) 0.185 7.976 ( -3.352 0.000 0.000) 3.352 7.991 ( -2.775 0.000 0.000) 2.775 8.049 ( 1.218 0.000 0.000) 1.218 8.129 ( -2.164 0.000 0.000) 2.164 8.140 ( -1.688 0.000 0.000) 1.688 8.169 ( -3.137 0.000 0.000) 3.137 8.457 ( 1.945 0.000 0.000) 1.945 8.553 ( -2.784 0.000 0.000) 2.784 8.595 ( -1.488 0.000 0.000) 1.488 8.611 ( -1.777 0.000 0.000) 1.777 8.621 ( -9.678 0.000 0.000) 9.678 8.783 ( 1.003 0.000 0.000) 1.003 8.807 ( -0.151 0.000 0.000) 0.151 8.856 ( -9.174 0.000 0.000) 9.174 9.550 ( 1.672 0.000 0.000) 1.672 9.566 ( -0.265 0.000 0.000) 0.265 9.620 ( 0.985 0.000 0.000) 0.985 9.684 ( 3.747 0.000 0.000) 3.747 9.692 ( -1.118 0.000 0.000) 1.118 9.718 ( 1.575 0.000 0.000) 1.575 10.187 ( -0.245 0.000 0.000) 0.245 10.315 ( -1.331 0.000 0.000) 1.331 12.382 ( 0.114 0.000 0.000) 0.114 12.434 ( 0.055 0.000 0.000) 0.055 12.444 ( 3.864 0.000 0.000) 3.864 12.460 ( -0.747 0.000 0.000) 0.747 12.523 ( -1.721 0.000 0.000) 1.721 12.610 ( -0.495 0.000 0.000) 0.495 12.909 ( 1.375 0.000 0.000) 1.375 13.000 ( 2.329 0.000 0.000) 2.329 13.041 ( -0.338 0.000 0.000) 0.338 13.079 ( 4.310 0.000 0.000) 4.310 13.122 ( -2.025 0.000 0.000) 2.025 13.181 ( -2.704 0.000 0.000) 2.704 13.214 ( -1.628 0.000 0.000) 1.628 13.226 ( -0.964 0.000 0.000) 0.964 13.296 ( -2.807 0.000 0.000) 2.807 13.531 ( -4.292 0.000 0.000) 4.292 15.099 ( 4.041 0.000 0.000) 4.041 15.151 ( 1.855 0.000 0.000) 1.855 15.335 ( 0.505 0.000 0.000) 0.505 15.362 ( -2.378 0.000 0.000) 2.378 15.369 ( 1.965 0.000 0.000) 1.965 15.414 ( -1.172 0.000 0.000) 1.172 15.448 ( 9.856 0.000 0.000) 9.856 15.958 ( 6.955 0.000 0.000) 6.955 16.095 ( -2.844 0.000 0.000) 2.844 16.146 ( -1.928 0.000 0.000) 1.928 16.219 ( -2.645 0.000 0.000) 2.645 16.570 ( -8.852 0.000 0.000) 8.852 16.584 ( -3.802 0.000 0.000) 3.802 16.656 ( -7.049 0.000 0.000) 7.049 16.734 ( -2.218 0.000 0.000) 2.218 17.023 ( -9.641 0.000 0.000) 9.641 22.237 ( 0.974 0.000 0.000) 0.974 22.454 ( 0.690 0.000 0.000) 0.690 22.508 ( -3.388 0.000 0.000) 3.388 22.541 ( -0.140 0.000 0.000) 0.140 22.617 ( 2.347 0.000 0.000) 2.347 22.785 ( -3.403 0.000 0.000) 3.403 22.837 ( 2.568 0.000 0.000) 2.568 23.040 ( 0.518 0.000 0.000) 0.518 23.109 ( -1.033 0.000 0.000) 1.033 23.285 ( -5.156 0.000 0.000) 5.156 23.301 ( -3.726 0.000 0.000) 3.726 23.600 ( -12.335 0.000 0.000) 12.335 23.763 ( 5.502 0.000 0.000) 5.502 23.774 ( 3.597 0.000 0.000) 3.597 23.987 ( -2.105 0.000 0.000) 2.105 24.499 ( 1.125 0.000 0.000) 1.125 24.509 ( 5.851 0.000 0.000) 5.851 24.535 ( 3.239 0.000 0.000) 3.239 24.607 ( 6.621 0.000 0.000) 6.621 24.754 ( -1.891 0.000 0.000) 1.891 24.791 ( -7.066 0.000 0.000) 7.066 24.799 ( 0.422 0.000 0.000) 0.422 24.884 ( 3.010 0.000 0.000) 3.010 24.895 ( 2.873 0.000 0.000) 2.873 25.095 ( -8.742 0.000 0.000) 8.742 25.115 ( 5.911 0.000 0.000) 5.911 25.124 ( 6.129 0.000 0.000) 6.129 25.210 ( -2.423 0.000 0.000) 2.423 25.260 ( -6.091 0.000 0.000) 6.091 25.276 ( -5.289 0.000 0.000) 5.289 25.622 ( -3.416 0.000 0.000) 3.416 25.631 ( -6.837 0.000 0.000) 6.837 ======================= Grid point 3 (4/30) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 16.383 0.000 0.000) 16.383 1.466 ( 18.555 0.000 0.000) 18.555 1.572 ( 4.640 0.000 0.000) 4.640 1.782 ( 13.552 0.000 0.000) 13.552 1.854 ( 4.973 0.000 0.000) 4.973 1.904 ( -4.531 0.000 0.000) 4.531 1.945 ( 11.349 0.000 0.000) 11.349 2.099 ( 5.852 0.000 0.000) 5.852 2.165 ( 7.811 0.000 0.000) 7.811 2.224 ( 7.871 0.000 0.000) 7.871 2.339 ( -2.124 0.000 0.000) 2.124 2.344 ( -0.836 0.000 0.000) 0.836 2.345 ( -0.137 0.000 0.000) 0.137 2.385 ( -7.404 0.000 0.000) 7.404 2.472 ( -4.738 0.000 0.000) 4.738 2.496 ( 5.493 0.000 0.000) 5.493 2.520 ( -0.028 0.000 0.000) 0.028 2.526 ( 1.458 0.000 0.000) 1.458 2.594 ( 3.493 0.000 0.000) 3.493 2.628 ( -5.482 0.000 0.000) 5.482 2.673 ( 1.000 0.000 0.000) 1.000 2.675 ( 2.109 0.000 0.000) 2.109 2.820 ( -13.091 0.000 0.000) 13.091 2.836 ( 3.340 0.000 0.000) 3.340 2.878 ( 2.978 0.000 0.000) 2.978 3.049 ( -12.901 0.000 0.000) 12.901 3.133 ( -6.088 0.000 0.000) 6.088 3.138 ( -10.372 0.000 0.000) 10.372 3.230 ( -9.776 0.000 0.000) 9.776 3.328 ( -9.374 0.000 0.000) 9.374 3.402 ( 4.906 0.000 0.000) 4.906 3.464 ( -6.447 0.000 0.000) 6.447 3.530 ( -2.100 0.000 0.000) 2.100 3.541 ( 3.285 0.000 0.000) 3.285 3.550 ( 0.708 0.000 0.000) 0.708 3.593 ( -1.725 0.000 0.000) 1.725 3.682 ( -2.291 0.000 0.000) 2.291 3.707 ( -4.887 0.000 0.000) 4.887 3.800 ( 9.006 0.000 0.000) 9.006 3.889 ( 1.288 0.000 0.000) 1.288 3.902 ( 0.771 0.000 0.000) 0.771 3.933 ( 4.886 0.000 0.000) 4.886 4.058 ( -2.000 0.000 0.000) 2.000 4.068 ( -0.894 0.000 0.000) 0.894 4.081 ( -2.386 0.000 0.000) 2.386 4.140 ( 0.322 0.000 0.000) 0.322 4.172 ( 0.622 0.000 0.000) 0.622 4.262 ( -8.989 0.000 0.000) 8.989 4.394 ( 1.368 0.000 0.000) 1.368 4.514 ( 2.497 0.000 0.000) 2.497 4.534 ( -4.094 0.000 0.000) 4.094 4.629 ( -0.731 0.000 0.000) 0.731 4.651 ( 9.573 0.000 0.000) 9.573 4.769 ( 4.004 0.000 0.000) 4.004 4.932 ( 6.106 0.000 0.000) 6.106 4.935 ( 2.778 0.000 0.000) 2.778 4.936 ( -3.466 0.000 0.000) 3.466 5.004 ( -6.521 0.000 0.000) 6.521 5.082 ( -1.652 0.000 0.000) 1.652 5.126 ( -2.281 0.000 0.000) 2.281 5.161 ( -1.974 0.000 0.000) 1.974 5.213 ( -5.654 0.000 0.000) 5.654 5.305 ( 1.486 0.000 0.000) 1.486 5.406 ( -5.159 0.000 0.000) 5.159 5.713 ( 0.494 0.000 0.000) 0.494 5.788 ( 1.021 0.000 0.000) 1.021 5.873 ( -4.232 0.000 0.000) 4.232 5.874 ( -2.583 0.000 0.000) 2.583 6.065 ( 3.876 0.000 0.000) 3.876 6.075 ( 5.186 0.000 0.000) 5.186 6.112 ( 0.861 0.000 0.000) 0.861 6.201 ( -0.083 0.000 0.000) 0.083 6.207 ( -1.449 0.000 0.000) 1.449 6.230 ( -1.824 0.000 0.000) 1.824 6.300 ( 3.021 0.000 0.000) 3.021 6.334 ( 0.960 0.000 0.000) 0.960 6.336 ( 1.932 0.000 0.000) 1.932 6.346 ( 1.464 0.000 0.000) 1.464 6.484 ( 0.759 0.000 0.000) 0.759 6.536 ( -0.322 0.000 0.000) 0.322 6.558 ( 4.593 0.000 0.000) 4.593 6.562 ( 0.348 0.000 0.000) 0.348 6.624 ( 7.700 0.000 0.000) 7.700 6.739 ( 2.413 0.000 0.000) 2.413 6.748 ( 1.605 0.000 0.000) 1.605 6.796 ( -0.982 0.000 0.000) 0.982 6.830 ( -2.690 0.000 0.000) 2.690 6.943 ( -6.278 0.000 0.000) 6.278 7.018 ( 6.426 0.000 0.000) 6.426 7.131 ( 4.559 0.000 0.000) 4.559 7.288 ( -7.382 0.000 0.000) 7.382 7.329 ( -3.539 0.000 0.000) 3.539 7.362 ( 1.927 0.000 0.000) 1.927 7.405 ( -1.144 0.000 0.000) 1.144 7.411 ( 2.439 0.000 0.000) 2.439 7.475 ( -1.793 0.000 0.000) 1.793 7.503 ( 8.319 0.000 0.000) 8.319 7.550 ( 1.894 0.000 0.000) 1.894 7.602 ( 1.854 0.000 0.000) 1.854 7.644 ( 1.032 0.000 0.000) 1.032 7.658 ( 2.516 0.000 0.000) 2.516 7.723 ( 1.450 0.000 0.000) 1.450 7.751 ( 0.540 0.000 0.000) 0.540 7.792 ( -3.083 0.000 0.000) 3.083 7.823 ( -2.318 0.000 0.000) 2.318 7.890 ( -5.627 0.000 0.000) 5.627 7.951 ( -1.220 0.000 0.000) 1.220 7.951 ( -1.158 0.000 0.000) 1.158 8.066 ( 0.590 0.000 0.000) 0.590 8.102 ( -0.508 0.000 0.000) 0.508 8.105 ( -1.712 0.000 0.000) 1.712 8.125 ( -1.505 0.000 0.000) 1.505 8.472 ( -4.546 0.000 0.000) 4.546 8.493 ( -3.107 0.000 0.000) 3.107 8.497 ( 2.167 0.000 0.000) 2.167 8.577 ( -1.775 0.000 0.000) 1.775 8.578 ( -0.045 0.000 0.000) 0.045 8.698 ( -6.649 0.000 0.000) 6.649 8.791 ( -0.078 0.000 0.000) 0.078 8.797 ( -0.672 0.000 0.000) 0.672 9.562 ( -0.148 0.000 0.000) 0.148 9.563 ( -0.016 0.000 0.000) 0.016 9.640 ( 1.056 0.000 0.000) 1.056 9.676 ( -0.666 0.000 0.000) 0.666 9.736 ( 1.673 0.000 0.000) 1.673 9.745 ( 1.054 0.000 0.000) 1.054 10.206 ( 1.859 0.000 0.000) 1.859 10.285 ( -1.728 0.000 0.000) 1.728 12.392 ( 0.943 0.000 0.000) 0.943 12.435 ( 0.180 0.000 0.000) 0.180 12.441 ( -1.149 0.000 0.000) 1.149 12.483 ( -2.190 0.000 0.000) 2.190 12.515 ( 3.251 0.000 0.000) 3.251 12.596 ( -1.021 0.000 0.000) 1.021 12.950 ( 2.763 0.000 0.000) 2.763 13.038 ( 0.189 0.000 0.000) 0.189 13.061 ( 3.831 0.000 0.000) 3.831 13.073 ( -2.883 0.000 0.000) 2.883 13.094 ( -2.295 0.000 0.000) 2.295 13.192 ( -0.524 0.000 0.000) 0.524 13.207 ( -1.004 0.000 0.000) 1.004 13.211 ( 5.316 0.000 0.000) 5.316 13.228 ( -3.958 0.000 0.000) 3.958 13.436 ( -5.395 0.000 0.000) 5.395 15.195 ( 2.606 0.000 0.000) 2.606 15.195 ( 5.576 0.000 0.000) 5.576 15.309 ( -2.924 0.000 0.000) 2.924 15.348 ( 0.787 0.000 0.000) 0.787 15.375 ( -1.751 0.000 0.000) 1.751 15.389 ( -1.288 0.000 0.000) 1.288 15.660 ( 11.522 0.000 0.000) 11.522 16.035 ( -4.065 0.000 0.000) 4.065 16.102 ( -2.318 0.000 0.000) 2.318 16.115 ( 9.016 0.000 0.000) 9.016 16.160 ( -3.186 0.000 0.000) 3.186 16.426 ( -4.485 0.000 0.000) 4.485 16.475 ( -7.478 0.000 0.000) 7.478 16.517 ( -6.641 0.000 0.000) 6.641 16.712 ( 0.189 0.000 0.000) 0.189 16.850 ( -7.373 0.000 0.000) 7.373 22.274 ( 2.781 0.000 0.000) 2.781 22.430 ( -4.423 0.000 0.000) 4.423 22.476 ( 1.500 0.000 0.000) 1.500 22.532 ( -0.857 0.000 0.000) 0.857 22.656 ( 1.643 0.000 0.000) 1.643 22.725 ( -2.556 0.000 0.000) 2.556 22.912 ( 5.148 0.000 0.000) 5.148 23.054 ( 0.876 0.000 0.000) 0.876 23.094 ( -0.643 0.000 0.000) 0.643 23.166 ( -6.747 0.000 0.000) 6.747 23.239 ( -1.548 0.000 0.000) 1.548 23.393 ( -8.699 0.000 0.000) 8.699 23.844 ( 3.363 0.000 0.000) 3.363 23.929 ( 10.887 0.000 0.000) 10.887 23.947 ( -2.067 0.000 0.000) 2.067 24.403 ( -10.166 0.000 0.000) 10.166 24.599 ( 3.225 0.000 0.000) 3.225 24.614 ( 4.317 0.000 0.000) 4.317 24.705 ( -1.913 0.000 0.000) 1.913 24.712 ( -2.425 0.000 0.000) 2.425 24.743 ( 7.518 0.000 0.000) 7.518 24.815 ( 1.394 0.000 0.000) 1.394 24.949 ( -6.027 0.000 0.000) 6.027 24.957 ( 4.362 0.000 0.000) 4.362 24.974 ( 5.248 0.000 0.000) 5.248 25.073 ( -8.786 0.000 0.000) 8.786 25.165 ( -5.898 0.000 0.000) 5.898 25.188 ( -3.843 0.000 0.000) 3.843 25.236 ( 6.257 0.000 0.000) 6.257 25.255 ( 7.186 0.000 0.000) 7.186 25.491 ( -7.153 0.000 0.000) 7.153 25.528 ( -5.973 0.000 0.000) 5.973 ======================= Grid point 4 (5/30) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( -7.551 0.000 0.000) 7.551 1.520 ( 7.551 0.000 0.000) 7.551 1.758 ( -11.033 0.000 0.000) 11.033 1.758 ( 11.033 0.000 0.000) 11.033 1.941 ( -1.683 0.000 0.000) 1.683 1.941 ( 1.683 0.000 0.000) 1.683 2.144 ( -5.197 0.000 0.000) 5.197 2.144 ( 5.197 0.000 0.000) 5.197 2.270 ( -2.943 0.000 0.000) 2.943 2.270 ( 2.943 0.000 0.000) 2.943 2.271 ( -4.998 0.000 0.000) 4.998 2.271 ( 4.998 0.000 0.000) 4.998 2.340 ( -5.627 0.000 0.000) 5.627 2.340 ( 5.627 0.000 0.000) 5.627 2.477 ( -7.595 0.000 0.000) 7.595 2.477 ( 7.595 0.000 0.000) 7.595 2.558 ( -1.807 0.000 0.000) 1.807 2.558 ( 1.807 0.000 0.000) 1.807 2.598 ( -5.789 0.000 0.000) 5.789 2.598 ( 5.789 0.000 0.000) 5.789 2.701 ( -2.546 0.000 0.000) 2.546 2.701 ( 2.547 0.000 0.000) 2.547 2.802 ( -10.688 0.000 0.000) 10.688 2.802 ( 10.688 0.000 0.000) 10.688 2.891 ( -1.980 0.000 0.000) 1.980 2.891 ( 1.980 0.000 0.000) 1.980 3.042 ( -4.268 0.000 0.000) 4.268 3.042 ( 4.268 0.000 0.000) 4.268 3.154 ( -6.944 0.000 0.000) 6.944 3.154 ( 6.944 0.000 0.000) 6.944 3.414 ( -0.474 0.000 0.000) 0.474 3.414 ( 0.474 0.000 0.000) 0.474 3.556 ( -0.241 0.000 0.000) 0.241 3.556 ( 0.241 0.000 0.000) 0.241 3.598 ( -6.047 0.000 0.000) 6.047 3.598 ( 6.047 0.000 0.000) 6.047 3.627 ( -3.209 0.000 0.000) 3.209 3.627 ( 3.209 0.000 0.000) 3.209 3.908 ( -0.321 0.000 0.000) 0.321 3.908 ( 0.321 0.000 0.000) 0.321 3.954 ( -6.616 0.000 0.000) 6.616 3.954 ( 6.616 0.000 0.000) 6.616 4.032 ( -3.468 0.000 0.000) 3.468 4.032 ( 3.468 0.000 0.000) 3.468 4.111 ( -5.018 0.000 0.000) 5.018 4.111 ( 5.018 0.000 0.000) 5.018 4.161 ( -1.362 0.000 0.000) 1.362 4.161 ( 1.362 0.000 0.000) 1.362 4.452 ( -4.052 0.000 0.000) 4.052 4.452 ( 4.052 0.000 0.000) 4.052 4.577 ( -3.547 0.000 0.000) 3.547 4.577 ( 3.547 0.000 0.000) 3.547 4.822 ( -3.883 0.000 0.000) 3.883 4.822 ( 3.883 0.000 0.000) 3.883 4.880 ( -1.051 0.000 0.000) 1.051 4.880 ( 1.052 0.000 0.000) 1.052 4.987 ( -1.702 0.000 0.000) 1.702 4.987 ( 1.702 0.000 0.000) 1.702 5.071 ( -2.454 0.000 0.000) 2.454 5.071 ( 2.454 0.000 0.000) 2.454 5.150 ( -1.054 0.000 0.000) 1.054 5.150 ( 1.054 0.000 0.000) 1.054 5.338 ( -2.146 0.000 0.000) 2.146 5.338 ( 2.146 0.000 0.000) 2.146 5.773 ( -4.968 0.000 0.000) 4.968 5.773 ( 4.968 0.000 0.000) 4.968 5.823 ( -2.404 0.000 0.000) 2.404 5.823 ( 2.404 0.000 0.000) 2.404 6.123 ( -0.796 0.000 0.000) 0.796 6.123 ( 0.796 0.000 0.000) 0.796 6.165 ( -3.565 0.000 0.000) 3.565 6.165 ( 3.565 0.000 0.000) 3.565 6.192 ( -1.016 0.000 0.000) 1.016 6.192 ( 1.016 0.000 0.000) 1.016 6.347 ( -1.339 0.000 0.000) 1.339 6.347 ( 1.339 0.000 0.000) 1.339 6.350 ( -0.361 0.000 0.000) 0.361 6.350 ( 0.361 0.000 0.000) 0.361 6.497 ( -1.122 0.000 0.000) 1.122 6.497 ( 1.122 0.000 0.000) 1.122 6.600 ( -0.519 0.000 0.000) 0.519 6.600 ( 0.519 0.000 0.000) 0.519 6.757 ( -5.112 0.000 0.000) 5.112 6.757 ( 5.112 0.000 0.000) 5.112 6.778 ( -1.109 0.000 0.000) 1.109 6.778 ( 1.109 0.000 0.000) 1.109 6.817 ( -5.885 0.000 0.000) 5.885 6.817 ( 5.885 0.000 0.000) 5.885 7.146 ( -6.907 0.000 0.000) 6.907 7.146 ( 6.907 0.000 0.000) 6.907 7.231 ( -5.523 0.000 0.000) 5.523 7.231 ( 5.523 0.000 0.000) 5.523 7.388 ( -0.928 0.000 0.000) 0.928 7.388 ( 0.928 0.000 0.000) 0.928 7.444 ( -1.370 0.000 0.000) 1.370 7.444 ( 1.370 0.000 0.000) 1.370 7.610 ( -3.635 0.000 0.000) 3.635 7.610 ( 3.635 0.000 0.000) 3.635 7.617 ( -1.683 0.000 0.000) 1.683 7.617 ( 1.683 0.000 0.000) 1.683 7.713 ( -2.970 0.000 0.000) 2.970 7.713 ( 2.970 0.000 0.000) 2.970 7.782 ( -3.560 0.000 0.000) 3.560 7.782 ( 3.560 0.000 0.000) 3.560 7.783 ( -1.558 0.000 0.000) 1.558 7.783 ( 1.558 0.000 0.000) 1.558 7.938 ( -0.067 0.000 0.000) 0.067 7.938 ( 0.067 0.000 0.000) 0.067 8.079 ( -0.910 0.000 0.000) 0.910 8.079 ( 0.910 0.000 0.000) 0.910 8.105 ( -0.641 0.000 0.000) 0.641 8.105 ( 0.641 0.000 0.000) 0.641 8.446 ( -1.240 0.000 0.000) 1.240 8.446 ( 1.240 0.000 0.000) 1.240 8.540 ( -2.097 0.000 0.000) 2.097 8.540 ( 2.097 0.000 0.000) 2.097 8.604 ( -2.958 0.000 0.000) 2.958 8.604 ( 2.958 0.000 0.000) 2.958 8.789 ( -0.077 0.000 0.000) 0.077 8.789 ( 0.077 0.000 0.000) 0.077 9.561 ( -0.058 0.000 0.000) 0.058 9.561 ( 0.058 0.000 0.000) 0.058 9.660 ( -0.945 0.000 0.000) 0.945 9.660 ( 0.945 0.000 0.000) 0.945 9.754 ( -0.203 0.000 0.000) 0.203 9.754 ( 0.203 0.000 0.000) 0.203 10.247 ( -2.133 0.000 0.000) 2.133 10.247 ( 2.133 0.000 0.000) 2.133 12.416 ( -1.335 0.000 0.000) 1.335 12.416 ( 1.335 0.000 0.000) 1.335 12.448 ( -1.229 0.000 0.000) 1.229 12.448 ( 1.229 0.000 0.000) 1.229 12.567 ( -2.029 0.000 0.000) 2.029 12.567 ( 2.029 0.000 0.000) 2.029 13.011 ( -3.276 0.000 0.000) 3.276 13.011 ( 3.276 0.000 0.000) 3.276 13.054 ( -1.424 0.000 0.000) 1.424 13.054 ( 1.424 0.000 0.000) 1.424 13.143 ( -4.407 0.000 0.000) 4.407 13.143 ( 4.407 0.000 0.000) 4.407 13.192 ( -0.521 0.000 0.000) 0.521 13.192 ( 0.521 0.000 0.000) 0.521 13.324 ( -5.911 0.000 0.000) 5.911 13.324 ( 5.911 0.000 0.000) 5.911 15.250 ( -3.018 0.000 0.000) 3.018 15.250 ( 3.018 0.000 0.000) 3.018 15.304 ( -5.079 0.000 0.000) 5.079 15.304 ( 5.079 0.000 0.000) 5.079 15.366 ( -1.054 0.000 0.000) 1.054 15.366 ( 1.054 0.000 0.000) 1.054 15.883 ( -10.648 0.000 0.000) 10.648 15.883 ( 10.648 0.000 0.000) 10.648 16.104 ( -2.127 0.000 0.000) 2.127 16.104 ( 2.127 0.000 0.000) 2.127 16.302 ( -9.700 0.000 0.000) 9.700 16.302 ( 9.700 0.000 0.000) 9.700 16.417 ( -3.027 0.000 0.000) 3.027 16.417 ( 3.027 0.000 0.000) 3.027 16.746 ( -3.368 0.000 0.000) 3.368 16.746 ( 3.368 0.000 0.000) 3.368 22.343 ( -4.191 0.000 0.000) 4.191 22.343 ( 4.191 0.000 0.000) 4.191 22.507 ( -1.554 0.000 0.000) 1.554 22.507 ( 1.554 0.000 0.000) 1.554 22.685 ( -1.589 0.000 0.000) 1.589 22.685 ( 1.589 0.000 0.000) 1.589 23.031 ( -6.768 0.000 0.000) 6.768 23.031 ( 6.768 0.000 0.000) 6.768 23.075 ( -1.230 0.000 0.000) 1.230 23.075 ( 1.230 0.000 0.000) 1.230 23.265 ( -4.184 0.000 0.000) 4.184 23.265 ( 4.184 0.000 0.000) 4.184 23.902 ( -2.605 0.000 0.000) 2.605 23.902 ( 2.605 0.000 0.000) 2.605 24.167 ( -12.851 0.000 0.000) 12.851 24.167 ( 12.851 0.000 0.000) 12.851 24.660 ( -2.894 0.000 0.000) 2.894 24.660 ( 2.894 0.000 0.000) 2.894 24.674 ( -1.995 0.000 0.000) 1.995 24.674 ( 1.995 0.000 0.000) 1.995 24.859 ( -3.273 0.000 0.000) 3.273 24.859 ( 3.273 0.000 0.000) 3.273 24.902 ( -8.581 0.000 0.000) 8.581 24.902 ( 8.581 0.000 0.000) 8.581 25.053 ( -5.412 0.000 0.000) 5.412 25.053 ( 5.412 0.000 0.000) 5.412 25.089 ( -5.975 0.000 0.000) 5.975 25.089 ( 5.975 0.000 0.000) 5.975 25.359 ( -6.396 0.000 0.000) 6.396 25.359 ( 6.396 0.000 0.000) 6.396 25.397 ( -7.162 0.000 0.000) 7.162 25.397 ( 7.162 0.000 0.000) 7.162 ======================= Grid point 9 (6/30) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 0.000 26.468 0.000) 26.468 0.723 ( 0.000 29.996 0.000) 29.996 0.908 ( 0.000 35.431 0.000) 35.431 1.227 ( 0.000 -21.634 0.000) 21.634 1.337 ( 0.000 -22.624 0.000) 22.624 1.602 ( 0.000 -13.690 0.000) 13.690 1.715 ( 0.000 2.455 0.000) 2.455 1.883 ( 0.000 -14.210 0.000) 14.210 1.922 ( 0.000 6.915 0.000) 6.915 2.059 ( 0.000 -4.592 0.000) 4.592 2.247 ( 0.000 7.881 0.000) 7.881 2.307 ( 0.000 4.601 0.000) 4.601 2.322 ( 0.000 -2.558 0.000) 2.558 2.441 ( 0.000 -7.969 0.000) 7.969 2.490 ( 0.000 3.130 0.000) 3.130 2.557 ( 0.000 -2.539 0.000) 2.539 2.604 ( 0.000 2.731 0.000) 2.731 2.636 ( 0.000 0.453 0.000) 0.453 2.711 ( 0.000 9.799 0.000) 9.799 2.783 ( 0.000 4.404 0.000) 4.404 2.790 ( 0.000 5.529 0.000) 5.529 2.828 ( 0.000 -4.832 0.000) 4.832 2.883 ( 0.000 -2.856 0.000) 2.856 2.990 ( 0.000 10.403 0.000) 10.403 3.033 ( 0.000 -5.149 0.000) 5.149 3.073 ( 0.000 3.186 0.000) 3.186 3.150 ( 0.000 -2.481 0.000) 2.481 3.307 ( 0.000 -19.957 0.000) 19.957 3.335 ( 0.000 -0.961 0.000) 0.961 3.411 ( 0.000 -0.665 0.000) 0.665 3.501 ( 0.000 -8.353 0.000) 8.353 3.602 ( 0.000 -9.198 0.000) 9.198 3.663 ( 0.000 1.139 0.000) 1.139 3.690 ( 0.000 0.946 0.000) 0.946 3.726 ( 0.000 4.474 0.000) 4.474 3.759 ( 0.000 -5.359 0.000) 5.359 3.767 ( 0.000 9.284 0.000) 9.284 3.853 ( 0.000 5.286 0.000) 5.286 3.916 ( 0.000 7.945 0.000) 7.945 3.934 ( 0.000 6.042 0.000) 6.042 3.946 ( 0.000 0.823 0.000) 0.823 4.004 ( 0.000 0.671 0.000) 0.671 4.036 ( 0.000 -0.417 0.000) 0.417 4.077 ( 0.000 -8.461 0.000) 8.461 4.151 ( 0.000 2.334 0.000) 2.334 4.196 ( 0.000 1.433 0.000) 1.433 4.263 ( 0.000 9.476 0.000) 9.476 4.327 ( 0.000 0.838 0.000) 0.838 4.410 ( 0.000 -1.787 0.000) 1.787 4.426 ( 0.000 -4.445 0.000) 4.445 4.530 ( 0.000 1.741 0.000) 1.741 4.568 ( 0.000 -1.315 0.000) 1.315 4.613 ( 0.000 7.277 0.000) 7.277 4.762 ( 0.000 6.115 0.000) 6.115 4.773 ( 0.000 -4.638 0.000) 4.638 4.901 ( 0.000 8.095 0.000) 8.095 4.937 ( 0.000 -11.683 0.000) 11.683 5.030 ( 0.000 0.759 0.000) 0.759 5.069 ( 0.000 -2.265 0.000) 2.265 5.190 ( 0.000 -5.858 0.000) 5.858 5.214 ( 0.000 -6.969 0.000) 6.969 5.216 ( 0.000 -0.390 0.000) 0.390 5.617 ( 0.000 2.781 0.000) 2.781 5.680 ( 0.000 2.444 0.000) 2.444 5.720 ( 0.000 -5.566 0.000) 5.566 5.806 ( 0.000 -7.858 0.000) 7.858 5.832 ( 0.000 0.811 0.000) 0.811 5.836 ( 0.000 1.576 0.000) 1.576 5.960 ( 0.000 4.835 0.000) 4.835 5.978 ( 0.000 4.886 0.000) 4.886 6.092 ( 0.000 -5.327 0.000) 5.327 6.117 ( 0.000 -5.227 0.000) 5.227 6.168 ( 0.000 5.681 0.000) 5.681 6.206 ( 0.000 -0.318 0.000) 0.318 6.215 ( 0.000 3.115 0.000) 3.115 6.219 ( 0.000 -1.499 0.000) 1.499 6.233 ( 0.000 1.229 0.000) 1.229 6.317 ( 0.000 1.274 0.000) 1.274 6.320 ( 0.000 1.198 0.000) 1.198 6.348 ( 0.000 -7.537 0.000) 7.537 6.469 ( 0.000 3.233 0.000) 3.233 6.534 ( 0.000 -2.052 0.000) 2.052 6.602 ( 0.000 12.291 0.000) 12.291 6.667 ( 0.000 9.135 0.000) 9.135 6.751 ( 0.000 1.651 0.000) 1.651 6.789 ( 0.000 -4.116 0.000) 4.116 6.941 ( 0.000 3.025 0.000) 3.025 6.988 ( 0.000 3.485 0.000) 3.485 7.005 ( 0.000 0.143 0.000) 0.143 7.025 ( 0.000 -2.102 0.000) 2.102 7.047 ( 0.000 -1.599 0.000) 1.599 7.058 ( 0.000 -7.853 0.000) 7.853 7.211 ( 0.000 3.318 0.000) 3.318 7.340 ( 0.000 -7.348 0.000) 7.348 7.403 ( 0.000 1.754 0.000) 1.754 7.443 ( 0.000 -4.002 0.000) 4.002 7.462 ( 0.000 -0.074 0.000) 0.074 7.477 ( 0.000 -1.387 0.000) 1.387 7.552 ( 0.000 1.933 0.000) 1.933 7.595 ( 0.000 -1.354 0.000) 1.354 7.680 ( 0.000 6.881 0.000) 6.881 7.758 ( 0.000 1.516 0.000) 1.516 7.810 ( 0.000 8.437 0.000) 8.437 7.825 ( 0.000 -4.433 0.000) 4.433 7.862 ( 0.000 -7.408 0.000) 7.408 7.949 ( 0.000 -5.115 0.000) 5.115 7.970 ( 0.000 -0.486 0.000) 0.486 8.076 ( 0.000 -6.930 0.000) 6.930 8.086 ( 0.000 3.863 0.000) 3.863 8.168 ( 0.000 -2.716 0.000) 2.716 8.388 ( 0.000 3.857 0.000) 3.857 8.412 ( 0.000 1.677 0.000) 1.677 8.584 ( 0.000 -0.530 0.000) 0.530 8.603 ( 0.000 -1.578 0.000) 1.578 8.728 ( 0.000 3.691 0.000) 3.691 8.740 ( 0.000 0.167 0.000) 0.167 8.774 ( 0.000 -2.853 0.000) 2.853 8.791 ( 0.000 -1.212 0.000) 1.212 8.961 ( 0.000 3.618 0.000) 3.618 9.021 ( 0.000 -1.674 0.000) 1.674 9.499 ( 0.000 4.861 0.000) 4.861 9.550 ( 0.000 -0.196 0.000) 0.196 9.568 ( 0.000 -1.167 0.000) 1.167 9.611 ( 0.000 -3.999 0.000) 3.999 9.894 ( 0.000 13.690 0.000) 13.690 10.202 ( 0.000 -11.356 0.000) 11.356 10.295 ( 0.000 5.139 0.000) 5.139 10.427 ( 0.000 -5.293 0.000) 5.293 12.380 ( 0.000 2.619 0.000) 2.619 12.395 ( 0.000 0.370 0.000) 0.370 12.410 ( 0.000 -0.880 0.000) 0.880 12.447 ( 0.000 -2.830 0.000) 2.830 12.536 ( 0.000 0.663 0.000) 0.663 12.550 ( 0.000 -0.428 0.000) 0.428 12.728 ( 0.000 8.135 0.000) 8.135 12.937 ( 0.000 -8.877 0.000) 8.877 12.958 ( 0.000 0.164 0.000) 0.164 12.962 ( 0.000 -0.206 0.000) 0.206 13.155 ( 0.000 1.802 0.000) 1.802 13.215 ( 0.000 -2.657 0.000) 2.657 13.243 ( 0.000 2.673 0.000) 2.673 13.309 ( 0.000 -2.568 0.000) 2.568 13.462 ( 0.000 6.437 0.000) 6.437 13.582 ( 0.000 -3.666 0.000) 3.666 15.078 ( 0.000 3.918 0.000) 3.918 15.176 ( 0.000 -3.835 0.000) 3.835 15.300 ( 0.000 0.614 0.000) 0.614 15.316 ( 0.000 -0.678 0.000) 0.678 15.359 ( 0.000 0.765 0.000) 0.765 15.376 ( 0.000 -0.640 0.000) 0.640 15.427 ( 0.000 0.225 0.000) 0.225 15.429 ( 0.000 -0.028 0.000) 0.028 16.302 ( 0.000 6.838 0.000) 6.838 16.324 ( 0.000 4.388 0.000) 4.388 16.475 ( 0.000 -8.584 0.000) 8.584 16.503 ( 0.000 -9.866 0.000) 9.866 16.961 ( 0.000 7.234 0.000) 7.234 17.006 ( 0.000 9.809 0.000) 9.809 17.093 ( 0.000 -4.026 0.000) 4.026 17.191 ( 0.000 -5.859 0.000) 5.859 22.473 ( 0.000 1.747 0.000) 1.747 22.522 ( 0.000 -2.084 0.000) 2.084 22.598 ( 0.000 4.890 0.000) 4.890 22.623 ( 0.000 3.791 0.000) 3.791 22.730 ( 0.000 -4.892 0.000) 4.892 22.741 ( 0.000 -6.871 0.000) 6.871 23.133 ( 0.000 6.170 0.000) 6.170 23.207 ( 0.000 4.904 0.000) 4.904 23.273 ( 0.000 -5.918 0.000) 5.918 23.315 ( 0.000 -3.876 0.000) 3.876 23.531 ( 0.000 5.230 0.000) 5.230 23.648 ( 0.000 -4.693 0.000) 4.693 23.702 ( 0.000 1.268 0.000) 1.268 23.734 ( 0.000 -1.264 0.000) 1.264 24.201 ( 0.000 6.624 0.000) 6.624 24.356 ( 0.000 -6.191 0.000) 6.191 24.394 ( 0.000 0.064 0.000) 0.064 24.399 ( 0.000 -0.282 0.000) 0.282 24.555 ( 0.000 2.001 0.000) 2.001 24.586 ( 0.000 -0.825 0.000) 0.825 24.795 ( 0.000 0.094 0.000) 0.094 24.796 ( 0.000 -0.061 0.000) 0.061 24.837 ( 0.000 0.553 0.000) 0.553 24.844 ( 0.000 -0.047 0.000) 0.047 24.980 ( 0.000 0.079 0.000) 0.079 24.982 ( 0.000 -0.084 0.000) 0.084 25.051 ( 0.000 4.052 0.000) 4.052 25.190 ( 0.000 -7.802 0.000) 7.802 25.552 ( 0.000 5.302 0.000) 5.302 25.626 ( 0.000 -1.552 0.000) 1.552 25.718 ( 0.000 1.535 0.000) 1.535 25.763 ( 0.000 -1.883 0.000) 1.883 ======================= Grid point 10 (7/30) ======================= q-point: ( 0.12 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 12.988 19.397 0.000) 23.344 0.851 ( 11.911 24.708 0.000) 27.429 1.103 ( 15.802 22.265 0.000) 27.302 1.265 ( 5.000 -15.880 0.000) 16.648 1.396 ( 5.719 -20.831 0.000) 21.602 1.647 ( 5.316 -10.272 0.000) 11.566 1.796 ( 7.085 1.791 0.000) 7.308 1.929 ( 4.024 -8.144 0.000) 9.084 1.936 ( 1.507 5.732 0.000) 5.927 2.045 ( -1.228 -3.340 0.000) 3.559 2.271 ( 2.242 6.907 0.000) 7.262 2.314 ( -0.652 -0.984 0.000) 1.181 2.336 ( 3.153 -0.458 0.000) 3.186 2.444 ( 0.269 -7.138 0.000) 7.143 2.506 ( 1.431 2.984 0.000) 3.309 2.558 ( -0.062 -1.155 0.000) 1.156 2.599 ( -0.532 2.372 0.000) 2.431 2.616 ( -1.730 1.160 0.000) 2.083 2.686 ( -1.906 6.294 0.000) 6.576 2.747 ( -2.502 -0.676 0.000) 2.591 2.770 ( -1.334 3.579 0.000) 3.820 2.789 ( -4.416 7.119 0.000) 8.377 2.851 ( -3.419 -1.342 0.000) 3.673 2.950 ( -3.517 8.457 0.000) 9.159 3.082 ( 4.522 -4.229 0.000) 6.191 3.111 ( -4.319 -3.907 0.000) 5.824 3.130 ( 4.761 -2.589 0.000) 5.419 3.274 ( -2.657 -19.524 0.000) 19.704 3.312 ( -2.381 -0.234 0.000) 2.393 3.387 ( -2.326 -0.787 0.000) 2.456 3.491 ( -3.024 -8.890 0.000) 9.390 3.531 ( -5.246 -4.669 0.000) 7.022 3.565 ( -7.833 0.803 0.000) 7.874 3.621 ( -8.340 -2.474 0.000) 8.700 3.699 ( 0.409 1.341 0.000) 1.402 3.769 ( 0.826 -4.363 0.000) 4.440 3.813 ( 4.263 15.961 0.000) 16.520 3.875 ( 0.871 6.385 0.000) 6.444 3.877 ( -2.875 6.044 0.000) 6.693 3.907 ( -3.376 3.811 0.000) 5.092 3.935 ( -4.216 1.789 0.000) 4.580 3.999 ( 3.097 -2.193 0.000) 3.795 4.031 ( -0.241 -0.941 0.000) 0.972 4.087 ( 0.609 -6.467 0.000) 6.495 4.154 ( -1.179 0.480 0.000) 1.273 4.160 ( -3.015 -1.951 0.000) 3.591 4.231 ( -3.128 9.788 0.000) 10.276 4.368 ( 4.811 3.967 0.000) 6.235 4.377 ( -3.181 -2.539 0.000) 4.070 4.477 ( 4.039 -4.311 0.000) 5.907 4.537 ( 0.691 4.613 0.000) 4.664 4.577 ( -3.336 5.901 0.000) 6.779 4.630 ( 5.485 -2.488 0.000) 6.023 4.747 ( -2.335 -4.145 0.000) 4.758 4.760 ( -0.385 5.081 0.000) 5.095 4.876 ( -2.516 -2.205 0.000) 3.345 4.951 ( 2.216 -0.520 0.000) 2.277 5.040 ( 0.663 -0.209 0.000) 0.695 5.054 ( -1.225 -1.141 0.000) 1.674 5.172 ( -1.682 -4.453 0.000) 4.760 5.211 ( -0.344 -0.787 0.000) 0.858 5.230 ( 1.348 -6.815 0.000) 6.947 5.543 ( -6.795 1.635 0.000) 6.989 5.621 ( -4.042 -1.147 0.000) 4.202 5.693 ( -3.554 -1.828 0.000) 3.997 5.810 ( -0.569 -7.997 0.000) 8.017 5.822 ( 0.482 1.122 0.000) 1.221 5.856 ( 0.958 -1.664 0.000) 1.919 5.975 ( 1.141 5.932 0.000) 6.041 6.037 ( 4.080 5.913 0.000) 7.184 6.093 ( 0.239 -3.809 0.000) 3.816 6.158 ( 3.395 -2.542 0.000) 4.241 6.170 ( 0.577 3.333 0.000) 3.382 6.219 ( 0.378 1.249 0.000) 1.305 6.226 ( 0.463 -1.138 0.000) 1.229 6.237 ( 2.332 0.720 0.000) 2.440 6.250 ( 3.513 0.143 0.000) 3.516 6.344 ( 1.856 2.206 0.000) 2.883 6.376 ( 1.564 -0.964 0.000) 1.837 6.413 ( 5.186 -9.705 0.000) 11.004 6.468 ( 2.992 6.260 0.000) 6.938 6.538 ( 1.523 -0.178 0.000) 1.534 6.627 ( 2.504 10.199 0.000) 10.501 6.704 ( 2.591 8.450 0.000) 8.838 6.773 ( -1.469 -0.318 0.000) 1.503 6.795 ( 3.931 1.503 0.000) 4.209 6.932 ( -0.885 3.066 0.000) 3.191 6.958 ( -2.658 2.601 0.000) 3.719 6.990 ( 0.433 -2.252 0.000) 2.293 7.025 ( -1.508 -4.637 0.000) 4.876 7.068 ( 2.965 -4.268 0.000) 5.197 7.102 ( 4.141 -6.836 0.000) 7.992 7.208 ( -0.350 3.082 0.000) 3.102 7.336 ( -0.579 -6.843 0.000) 6.868 7.409 ( 0.581 1.416 0.000) 1.530 7.454 ( 1.080 -3.504 0.000) 3.667 7.472 ( 0.579 0.345 0.000) 0.674 7.485 ( 0.075 -0.756 0.000) 0.760 7.581 ( 2.476 0.020 0.000) 2.476 7.591 ( -0.316 -0.633 0.000) 0.707 7.687 ( 0.799 7.395 0.000) 7.438 7.762 ( 0.411 1.935 0.000) 1.978 7.795 ( -1.292 6.955 0.000) 7.074 7.836 ( 0.750 -4.275 0.000) 4.340 7.877 ( 1.509 -7.281 0.000) 7.435 7.906 ( -3.754 -4.015 0.000) 5.497 7.950 ( -1.876 0.242 0.000) 1.891 8.068 ( -0.841 -6.850 0.000) 6.901 8.075 ( -1.071 3.590 0.000) 3.747 8.150 ( -1.656 -2.328 0.000) 2.857 8.314 ( -6.201 4.890 0.000) 7.897 8.363 ( -5.260 1.122 0.000) 5.378 8.575 ( -0.961 -0.446 0.000) 1.059 8.591 ( -1.136 -1.446 0.000) 1.839 8.686 ( -8.857 7.121 0.000) 11.365 8.711 ( -1.555 3.858 0.000) 4.160 8.731 ( -2.529 -0.745 0.000) 2.636 8.786 ( -0.637 -1.992 0.000) 2.091 8.857 ( -4.731 4.812 0.000) 6.748 8.969 ( -5.118 -4.176 0.000) 6.605 9.545 ( 3.306 4.129 0.000) 5.290 9.550 ( 0.066 -0.278 0.000) 0.286 9.567 ( -0.070 -1.202 0.000) 1.204 9.641 ( 2.293 -3.305 0.000) 4.022 9.906 ( 1.140 13.450 0.000) 13.498 10.094 ( -18.422 15.081 0.000) 23.808 10.203 ( 0.038 -10.742 0.000) 10.742 10.227 ( -6.420 -0.054 0.000) 6.421 12.392 ( -0.243 0.551 0.000) 0.603 12.411 ( 2.731 3.000 0.000) 4.057 12.411 ( 0.090 -1.090 0.000) 1.094 12.472 ( 0.494 -0.899 0.000) 1.025 12.550 ( 0.572 1.028 0.000) 1.177 12.652 ( 7.642 -9.468 0.000) 12.167 12.722 ( -0.512 7.949 0.000) 7.966 12.930 ( -0.677 -8.998 0.000) 9.024 12.963 ( 0.786 0.185 0.000) 0.808 12.972 ( 1.259 -0.516 0.000) 1.361 13.146 ( -0.917 1.927 0.000) 2.134 13.209 ( -0.666 -2.773 0.000) 2.852 13.235 ( -0.880 2.051 0.000) 2.232 13.284 ( -2.163 -1.387 0.000) 2.569 13.449 ( -1.359 6.307 0.000) 6.452 13.562 ( -1.958 -3.297 0.000) 3.835 15.103 ( 2.621 4.775 0.000) 5.447 15.224 ( 4.584 -4.847 0.000) 6.671 15.238 ( -2.797 3.828 0.000) 4.741 15.293 ( -0.562 -1.521 0.000) 1.622 15.395 ( 3.976 4.397 0.000) 5.928 15.414 ( -0.882 0.726 0.000) 1.143 15.427 ( -0.464 -0.337 0.000) 0.573 15.527 ( 8.592 -8.163 0.000) 11.852 16.273 ( -2.862 6.815 0.000) 7.391 16.308 ( -1.539 4.337 0.000) 4.602 16.458 ( -1.734 -8.501 0.000) 8.676 16.465 ( -3.450 -8.102 0.000) 8.806 16.799 ( -16.014 12.734 0.000) 20.460 16.912 ( -9.036 2.043 0.000) 9.264 16.957 ( -4.813 9.244 0.000) 10.422 17.129 ( -6.083 -5.349 0.000) 8.100 22.476 ( 0.399 2.256 0.000) 2.291 22.538 ( 1.476 -2.576 0.000) 2.969 22.592 ( -1.223 5.132 0.000) 5.275 22.610 ( -1.298 4.163 0.000) 4.361 22.702 ( -6.381 1.241 0.000) 6.500 22.728 ( -0.164 -5.417 0.000) 5.419 22.845 ( -20.002 13.360 0.000) 24.053 23.041 ( -8.249 -1.797 0.000) 8.442 23.201 ( -0.706 4.872 0.000) 4.923 23.307 ( -1.080 -3.709 0.000) 3.863 23.411 ( -2.895 5.187 0.000) 5.940 23.615 ( -7.171 -11.905 0.000) 13.898 23.715 ( 1.470 0.350 0.000) 1.511 23.724 ( 0.136 -0.302 0.000) 0.331 24.196 ( -2.569 7.106 0.000) 7.556 24.335 ( 0.748 -4.754 0.000) 4.812 24.428 ( 4.006 1.305 0.000) 4.214 24.463 ( 5.174 -1.515 0.000) 5.391 24.607 ( 7.290 9.174 0.000) 11.717 24.789 ( -0.680 0.377 0.000) 0.778 24.797 ( 0.083 -0.186 0.000) 0.203 24.841 ( 0.724 0.495 0.000) 0.877 24.855 ( 1.110 -0.380 0.000) 1.174 24.861 ( 11.519 -13.520 0.000) 17.762 24.988 ( -5.760 4.152 0.000) 7.100 25.021 ( 3.930 0.220 0.000) 3.936 25.024 ( 3.950 -0.032 0.000) 3.950 25.124 ( -6.051 -7.297 0.000) 9.480 25.487 ( -5.818 5.248 0.000) 7.835 25.547 ( -7.957 1.165 0.000) 8.041 25.675 ( -1.804 2.377 0.000) 2.984 25.728 ( -3.755 -1.592 0.000) 4.079 ======================= Grid point 11 (8/30) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 20.579 7.559 0.000) 21.923 1.135 ( 15.972 16.948 0.000) 23.288 1.371 ( 10.970 -14.847 0.000) 18.460 1.486 ( 16.535 16.071 0.000) 23.058 1.544 ( 8.925 -16.186 0.000) 18.483 1.813 ( 10.788 -8.467 0.000) 13.714 1.951 ( 7.511 3.841 0.000) 8.436 1.975 ( 1.919 2.858 0.000) 3.442 2.023 ( -0.452 -1.034 0.000) 1.128 2.028 ( 6.567 -1.123 0.000) 6.663 2.306 ( 0.587 0.935 0.000) 1.105 2.321 ( 2.408 4.542 0.000) 5.140 2.418 ( 3.782 -5.373 0.000) 6.571 2.449 ( 0.048 -5.446 0.000) 5.446 2.533 ( 1.054 1.815 0.000) 2.099 2.548 ( -0.837 0.212 0.000) 0.863 2.574 ( -2.524 1.827 0.000) 3.116 2.577 ( -2.043 2.487 0.000) 3.218 2.643 ( -3.760 8.056 0.000) 8.891 2.703 ( -1.931 7.664 0.000) 7.904 2.720 ( -5.877 3.571 0.000) 6.877 2.728 ( 1.234 -2.278 0.000) 2.591 2.758 ( -3.718 1.498 0.000) 4.009 2.891 ( -1.680 2.446 0.000) 2.967 2.982 ( -8.381 -4.820 0.000) 9.669 3.136 ( -3.062 -19.238 0.000) 19.480 3.200 ( -9.024 -1.101 0.000) 9.091 3.209 ( 6.412 -1.159 0.000) 6.516 3.283 ( -11.448 -6.105 0.000) 12.974 3.303 ( 5.901 -8.268 0.000) 10.158 3.374 ( -3.017 2.651 0.000) 4.017 3.386 ( -9.348 2.262 0.000) 9.618 3.460 ( -5.366 -4.106 0.000) 6.757 3.462 ( -7.533 -3.593 0.000) 8.346 3.700 ( 0.457 3.526 0.000) 3.555 3.781 ( 0.094 -2.919 0.000) 2.921 3.814 ( -3.449 2.470 0.000) 4.242 3.845 ( -1.135 4.720 0.000) 4.854 3.866 ( 0.666 10.657 0.000) 10.678 3.900 ( -0.302 0.184 0.000) 0.354 3.919 ( 3.831 9.861 0.000) 10.579 4.028 ( -0.173 -3.120 0.000) 3.125 4.031 ( 0.124 -2.131 0.000) 2.135 4.068 ( -3.980 -2.524 0.000) 4.713 4.071 ( -3.110 3.550 0.000) 4.719 4.142 ( -1.185 -2.866 0.000) 3.101 4.168 ( -2.294 3.022 0.000) 3.794 4.302 ( -3.907 -6.330 0.000) 7.438 4.480 ( 4.704 4.086 0.000) 6.231 4.497 ( -4.466 5.618 0.000) 7.177 4.558 ( 3.257 8.277 0.000) 8.895 4.565 ( 3.821 -2.970 0.000) 4.840 4.673 ( -4.399 -3.833 0.000) 5.835 4.744 ( 5.409 -5.556 0.000) 7.754 4.764 ( 0.897 4.081 0.000) 4.178 4.858 ( 0.661 -3.561 0.000) 3.622 4.994 ( 1.682 0.776 0.000) 1.853 5.019 ( -1.889 1.250 0.000) 2.265 5.051 ( -0.338 -1.700 0.000) 1.733 5.123 ( -3.428 -3.054 0.000) 4.591 5.204 ( -0.295 0.421 0.000) 0.514 5.263 ( 2.016 -5.238 0.000) 5.612 5.400 ( -6.881 3.132 0.000) 7.561 5.537 ( -5.496 -8.977 0.000) 10.526 5.591 ( -4.419 5.994 0.000) 7.447 5.790 ( -1.348 -10.524 0.000) 10.610 5.829 ( -0.731 -0.285 0.000) 0.785 5.872 ( 0.534 -3.814 0.000) 3.851 5.992 ( 1.102 8.037 0.000) 8.112 6.086 ( 0.657 8.093 0.000) 8.120 6.120 ( 2.592 -2.333 0.000) 3.487 6.189 ( 1.454 2.620 0.000) 2.997 6.226 ( 1.541 -2.969 0.000) 3.345 6.245 ( 1.834 0.634 0.000) 1.940 6.262 ( 5.095 -0.460 0.000) 5.116 6.288 ( 1.656 -0.530 0.000) 1.739 6.312 ( 2.350 1.825 0.000) 2.975 6.365 ( 0.533 1.650 0.000) 1.734 6.390 ( 2.020 -1.521 0.000) 2.529 6.483 ( 1.373 -7.725 0.000) 7.847 6.582 ( 6.581 4.488 0.000) 7.966 6.609 ( 5.196 2.966 0.000) 5.983 6.682 ( 2.259 8.564 0.000) 8.857 6.736 ( 0.519 10.462 0.000) 10.474 6.750 ( -0.182 4.103 0.000) 4.107 6.887 ( 3.432 -0.813 0.000) 3.527 6.901 ( -2.927 0.889 0.000) 3.059 6.916 ( 1.625 5.761 0.000) 5.986 7.006 ( -0.714 -6.863 0.000) 6.900 7.036 ( 3.621 -3.019 0.000) 4.715 7.137 ( 4.133 -6.854 0.000) 8.003 7.199 ( 5.195 -9.684 0.000) 10.990 7.202 ( 0.003 -0.138 0.000) 0.138 7.307 ( -2.397 -5.351 0.000) 5.864 7.425 ( 1.204 1.411 0.000) 1.855 7.454 ( -2.980 0.443 0.000) 3.013 7.479 ( -0.649 -2.617 0.000) 2.696 7.484 ( 1.970 -3.105 0.000) 3.678 7.585 ( 0.175 1.263 0.000) 1.276 7.613 ( 0.193 0.135 0.000) 0.235 7.707 ( 0.885 7.777 0.000) 7.828 7.771 ( 0.369 2.313 0.000) 2.342 7.772 ( -1.111 2.372 0.000) 2.619 7.836 ( -3.085 -3.270 0.000) 4.496 7.843 ( 0.023 -2.885 0.000) 2.885 7.907 ( -2.052 3.250 0.000) 3.844 7.914 ( 1.994 -6.628 0.000) 6.921 8.046 ( -1.402 -6.563 0.000) 6.711 8.052 ( -1.015 2.832 0.000) 3.009 8.115 ( -1.563 -1.576 0.000) 2.220 8.179 ( -6.619 6.924 0.000) 9.579 8.246 ( -5.518 1.620 0.000) 5.751 8.547 ( -4.278 4.401 0.000) 6.137 8.547 ( -1.860 -0.044 0.000) 1.861 8.562 ( -1.688 -1.245 0.000) 2.098 8.606 ( -8.162 -1.323 0.000) 8.268 8.675 ( -1.902 3.914 0.000) 4.351 8.766 ( -1.287 -3.381 0.000) 3.618 8.815 ( -1.329 2.308 0.000) 2.664 8.857 ( -6.114 -0.698 0.000) 6.154 9.553 ( 0.221 -0.347 0.000) 0.411 9.567 ( 0.160 -1.371 0.000) 1.380 9.589 ( 0.812 3.051 0.000) 3.157 9.660 ( -0.881 -2.571 0.000) 2.717 9.901 ( -2.420 13.823 0.000) 14.034 9.932 ( 1.308 12.788 0.000) 12.855 10.132 ( -2.433 -5.562 0.000) 6.071 10.201 ( -0.250 -9.329 0.000) 9.332 12.390 ( 0.060 0.658 0.000) 0.661 12.412 ( 0.032 -1.266 0.000) 1.266 12.451 ( 0.597 0.958 0.000) 1.129 12.472 ( -0.337 -0.372 0.000) 0.503 12.573 ( 1.937 5.286 0.000) 5.630 12.709 ( -0.851 7.520 0.000) 7.568 12.761 ( 3.809 -10.242 0.000) 10.927 12.912 ( -1.101 -9.242 0.000) 9.308 12.991 ( 2.035 0.394 0.000) 2.072 13.019 ( 3.360 -2.018 0.000) 3.919 13.122 ( -1.532 2.194 0.000) 2.676 13.190 ( -1.263 -3.061 0.000) 3.312 13.212 ( -1.151 2.126 0.000) 2.417 13.246 ( -1.182 -0.086 0.000) 1.185 13.408 ( -2.802 6.011 0.000) 6.632 13.508 ( -3.581 -2.473 0.000) 4.352 15.177 ( 4.619 6.044 0.000) 7.607 15.215 ( 0.091 3.827 0.000) 3.828 15.289 ( 0.194 -2.601 0.000) 2.608 15.318 ( 2.858 -4.772 0.000) 5.562 15.407 ( -0.103 0.273 0.000) 0.291 15.427 ( 2.930 -1.188 0.000) 3.161 15.476 ( 3.761 7.185 0.000) 8.110 15.678 ( 6.705 -10.852 0.000) 12.756 16.201 ( -4.094 6.599 0.000) 7.766 16.265 ( -2.797 4.148 0.000) 5.003 16.391 ( -3.923 -7.415 0.000) 8.389 16.408 ( -3.389 -8.027 0.000) 8.713 16.540 ( -9.483 14.541 0.000) 17.360 16.753 ( -6.626 -2.639 0.000) 7.133 16.830 ( -7.755 7.976 0.000) 11.125 16.975 ( -8.981 -4.308 0.000) 9.961 22.471 ( -6.416 15.050 0.000) 16.360 22.491 ( 1.122 3.068 0.000) 3.267 22.562 ( -0.994 0.970 0.000) 1.389 22.584 ( 0.468 0.990 0.000) 1.095 22.609 ( -0.822 6.128 0.000) 6.183 22.705 ( -3.695 -5.591 0.000) 6.701 22.727 ( 0.172 -7.244 0.000) 7.246 22.888 ( -6.016 -12.166 0.000) 13.572 23.183 ( -0.795 4.470 0.000) 4.540 23.269 ( -2.484 -2.719 0.000) 3.683 23.351 ( -3.457 4.686 0.000) 5.823 23.479 ( -6.394 -6.573 0.000) 9.170 23.768 ( 5.112 0.366 0.000) 5.125 23.774 ( 4.142 -0.092 0.000) 4.143 24.137 ( -3.280 9.020 0.000) 9.598 24.334 ( -1.339 -8.082 0.000) 8.192 24.530 ( 5.858 1.712 0.000) 6.103 24.578 ( 6.089 -2.082 0.000) 6.435 24.726 ( 4.036 10.265 0.000) 11.030 24.771 ( -0.925 1.410 0.000) 1.686 24.804 ( 0.793 -0.653 0.000) 1.027 24.854 ( -7.120 4.795 0.000) 8.584 24.869 ( 2.152 0.185 0.000) 2.160 24.890 ( 2.532 -0.856 0.000) 2.673 24.975 ( -3.208 -8.774 0.000) 9.342 25.002 ( -1.157 -9.258 0.000) 9.330 25.122 ( 6.099 0.362 0.000) 6.110 25.125 ( 6.168 0.064 0.000) 6.168 25.340 ( -8.870 4.560 0.000) 9.973 25.384 ( -8.251 1.501 0.000) 8.386 25.620 ( -4.275 0.313 0.000) 4.287 25.632 ( -5.605 -0.348 0.000) 5.616 ======================= Grid point 12 (9/30) ======================= q-point: ( 0.38 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 13.943 11.948 0.000) 18.362 1.474 ( 18.630 2.593 0.000) 18.810 1.589 ( 10.002 -5.267 0.000) 11.304 1.722 ( 8.403 -10.307 0.000) 13.299 1.775 ( 11.494 7.927 0.000) 13.963 1.971 ( -2.078 3.587 0.000) 4.145 2.008 ( 7.710 -4.421 0.000) 8.887 2.053 ( 2.295 -3.628 0.000) 4.293 2.080 ( 6.147 -1.105 0.000) 6.246 2.156 ( 5.332 -3.032 0.000) 6.134 2.328 ( -3.168 2.859 0.000) 4.268 2.362 ( 3.356 5.445 0.000) 6.396 2.419 ( -4.480 -3.613 0.000) 5.755 2.435 ( 0.856 -0.703 0.000) 1.108 2.507 ( -3.945 1.255 0.000) 4.140 2.532 ( -0.474 -0.292 0.000) 0.557 2.540 ( -1.588 0.285 0.000) 1.613 2.563 ( -6.994 4.170 0.000) 8.143 2.570 ( 2.113 -2.194 0.000) 3.046 2.591 ( 0.966 10.041 0.000) 10.087 2.696 ( -4.280 -2.640 0.000) 5.029 2.715 ( 2.628 2.201 0.000) 3.428 2.795 ( 4.638 -0.779 0.000) 4.703 2.838 ( -5.008 2.921 0.000) 5.797 2.894 ( 1.256 -0.189 0.000) 1.270 2.995 ( -11.526 -2.830 0.000) 11.869 3.043 ( -10.337 -5.865 0.000) 11.885 3.054 ( -4.590 -16.387 0.000) 17.018 3.212 ( -6.270 2.408 0.000) 6.717 3.276 ( -7.986 2.810 0.000) 8.466 3.299 ( -3.128 -4.338 0.000) 5.349 3.343 ( -4.703 -3.631 0.000) 5.941 3.385 ( 7.054 0.337 0.000) 7.062 3.470 ( 8.036 -6.094 0.000) 10.086 3.709 ( -5.447 2.842 0.000) 6.144 3.744 ( -4.461 0.167 0.000) 4.464 3.750 ( 2.201 8.340 0.000) 8.625 3.867 ( 3.078 0.829 0.000) 3.188 3.874 ( -0.426 10.222 0.000) 10.231 3.928 ( 3.145 -1.280 0.000) 3.395 3.962 ( -0.725 9.858 0.000) 9.884 3.989 ( -1.742 6.437 0.000) 6.669 4.019 ( -1.307 0.749 0.000) 1.506 4.023 ( -1.038 -3.728 0.000) 3.870 4.037 ( 0.446 -4.098 0.000) 4.122 4.120 ( -3.199 -1.528 0.000) 3.545 4.124 ( -0.159 -6.802 0.000) 6.804 4.233 ( -3.628 -10.424 0.000) 11.037 4.428 ( -1.652 7.704 0.000) 7.879 4.490 ( -2.075 8.410 0.000) 8.662 4.607 ( -1.973 -4.247 0.000) 4.683 4.616 ( 0.784 -2.147 0.000) 2.285 4.686 ( 7.857 3.478 0.000) 8.592 4.796 ( 2.261 2.737 0.000) 3.551 4.832 ( 3.893 -7.441 0.000) 8.397 4.882 ( 1.258 -3.532 0.000) 3.750 4.976 ( -2.375 1.748 0.000) 2.949 4.998 ( -1.788 0.121 0.000) 1.792 5.022 ( -2.439 -1.834 0.000) 3.051 5.044 ( -4.073 -2.027 0.000) 4.549 5.207 ( 0.904 3.127 0.000) 3.255 5.301 ( -3.348 5.057 0.000) 6.064 5.304 ( 2.078 -3.378 0.000) 3.966 5.412 ( -5.483 -2.759 0.000) 6.138 5.579 ( 2.509 0.975 0.000) 2.691 5.772 ( 0.012 -12.038 0.000) 12.038 5.776 ( -4.594 -0.359 0.000) 4.608 5.856 ( -2.387 -7.209 0.000) 7.594 6.030 ( 2.678 8.868 0.000) 9.263 6.095 ( 0.494 8.347 0.000) 8.362 6.181 ( 3.122 -2.500 0.000) 4.000 6.204 ( 0.418 0.762 0.000) 0.869 6.254 ( 0.936 0.349 0.000) 0.999 6.272 ( 0.604 0.067 0.000) 0.608 6.294 ( -0.163 1.262 0.000) 1.273 6.333 ( 0.360 -1.893 0.000) 1.927 6.367 ( 3.705 2.947 0.000) 4.734 6.377 ( 0.862 2.334 0.000) 2.488 6.456 ( 3.562 -5.064 0.000) 6.191 6.483 ( -0.236 -4.906 0.000) 4.912 6.688 ( 3.349 2.731 0.000) 4.321 6.699 ( 0.050 9.748 0.000) 9.749 6.709 ( 4.123 0.620 0.000) 4.170 6.741 ( 1.160 14.321 0.000) 14.368 6.772 ( 1.473 2.553 0.000) 2.947 6.842 ( -3.106 0.842 0.000) 3.218 6.894 ( 0.584 3.907 0.000) 3.951 6.979 ( -2.281 -0.379 0.000) 2.313 7.033 ( 6.840 2.223 0.000) 7.192 7.109 ( 3.631 -1.954 0.000) 4.123 7.203 ( -0.685 -5.487 0.000) 5.530 7.227 ( 4.639 -6.750 0.000) 8.190 7.252 ( -2.857 -4.116 0.000) 5.010 7.291 ( 4.217 -13.573 0.000) 14.214 7.366 ( -5.104 0.656 0.000) 5.146 7.447 ( -2.740 -6.512 0.000) 7.065 7.463 ( 2.664 1.937 0.000) 3.294 7.535 ( 3.421 -2.893 0.000) 4.481 7.590 ( -2.214 3.507 0.000) 4.148 7.614 ( 2.360 0.383 0.000) 2.391 7.705 ( -1.307 5.382 0.000) 5.539 7.723 ( -4.225 -0.798 0.000) 4.300 7.768 ( -0.803 0.677 0.000) 1.050 7.774 ( -3.064 -4.646 0.000) 5.565 7.851 ( 1.093 1.128 0.000) 1.571 7.887 ( -0.286 5.317 0.000) 5.325 7.950 ( 1.657 -4.806 0.000) 5.084 8.014 ( -1.729 -4.978 0.000) 5.270 8.042 ( 0.008 2.521 0.000) 2.521 8.088 ( -2.731 5.310 0.000) 5.971 8.100 ( 0.048 -0.985 0.000) 0.986 8.162 ( -3.180 0.167 0.000) 3.184 8.484 ( -3.499 0.911 0.000) 3.615 8.503 ( -0.746 -0.357 0.000) 0.827 8.504 ( -2.417 0.935 0.000) 2.591 8.530 ( -1.477 -1.427 0.000) 2.054 8.649 ( -0.478 3.573 0.000) 3.605 8.741 ( -5.267 2.441 0.000) 5.806 8.743 ( -0.842 -4.069 0.000) 4.155 8.778 ( -2.232 -0.996 0.000) 2.444 9.558 ( 0.338 -0.009 0.000) 0.338 9.576 ( 0.768 -1.784 0.000) 1.942 9.584 ( -0.856 1.693 0.000) 1.898 9.628 ( -1.806 -2.013 0.000) 2.704 9.911 ( 1.806 10.895 0.000) 11.044 9.950 ( 0.354 11.883 0.000) 11.888 10.129 ( 1.410 -6.775 0.000) 6.920 10.190 ( -0.947 -7.958 0.000) 8.015 12.397 ( 0.728 0.443 0.000) 0.853 12.415 ( 0.324 -1.115 0.000) 1.161 12.441 ( -1.087 0.235 0.000) 1.112 12.455 ( -1.385 -0.953 0.000) 1.682 12.619 ( 2.448 7.143 0.000) 7.551 12.689 ( -1.192 7.141 0.000) 7.239 12.819 ( 2.374 -9.377 0.000) 9.673 12.888 ( -1.338 -9.451 0.000) 9.545 13.032 ( 1.803 1.029 0.000) 2.076 13.085 ( 2.902 -3.265 0.000) 4.368 13.090 ( -1.646 2.393 0.000) 2.905 13.161 ( -1.581 -3.395 0.000) 3.745 13.208 ( 1.188 3.556 0.000) 3.749 13.256 ( 2.423 -0.017 0.000) 2.423 13.341 ( -3.962 5.626 0.000) 6.881 13.426 ( -4.683 -1.647 0.000) 4.964 15.231 ( 1.339 2.781 0.000) 3.086 15.260 ( 2.754 4.082 0.000) 4.924 15.298 ( 0.599 -2.655 0.000) 2.722 15.319 ( -0.954 -0.541 0.000) 1.096 15.411 ( 1.500 3.812 0.000) 4.096 15.518 ( -0.042 9.589 0.000) 9.589 15.565 ( 8.836 -7.273 0.000) 11.445 15.771 ( 1.874 -12.157 0.000) 12.301 16.137 ( -1.736 5.174 0.000) 5.458 16.203 ( -3.382 3.821 0.000) 5.103 16.297 ( -4.861 -7.287 0.000) 8.759 16.331 ( -4.226 -6.869 0.000) 8.065 16.454 ( 0.521 13.211 0.000) 13.221 16.669 ( -8.355 7.459 0.000) 11.200 16.675 ( -1.273 -4.969 0.000) 5.129 16.808 ( -7.440 -4.014 0.000) 8.454 22.416 ( -0.049 10.986 0.000) 10.986 22.505 ( -2.505 4.949 0.000) 5.547 22.523 ( 0.812 4.588 0.000) 4.659 22.590 ( -1.521 5.008 0.000) 5.234 22.612 ( 1.256 -2.883 0.000) 3.145 22.646 ( -1.815 -6.424 0.000) 6.675 22.738 ( 1.085 -10.292 0.000) 10.349 22.809 ( -2.630 -13.615 0.000) 13.867 23.184 ( 1.071 3.820 0.000) 3.967 23.234 ( -0.467 -0.791 0.000) 0.918 23.280 ( -3.609 4.683 0.000) 5.912 23.362 ( -5.648 -2.515 0.000) 6.182 23.870 ( 5.362 1.929 0.000) 5.698 23.912 ( 9.103 -1.461 0.000) 9.220 24.066 ( -4.127 8.348 0.000) 9.312 24.264 ( -6.116 -8.421 0.000) 10.408 24.631 ( 3.892 1.563 0.000) 4.194 24.684 ( 4.158 -2.805 0.000) 5.015 24.733 ( -4.167 5.544 0.000) 6.935 24.763 ( 0.620 3.558 0.000) 3.611 24.765 ( -0.457 6.091 0.000) 6.108 24.842 ( 3.490 -1.150 0.000) 3.675 24.867 ( -4.550 -3.629 0.000) 5.820 24.926 ( 3.649 -0.198 0.000) 3.654 24.958 ( 4.597 -1.488 0.000) 4.832 24.999 ( -1.782 -8.908 0.000) 9.084 25.163 ( -8.756 4.090 0.000) 9.664 25.224 ( -8.090 -0.690 0.000) 8.119 25.248 ( 6.645 0.670 0.000) 6.678 25.256 ( 7.042 -0.036 0.000) 7.042 25.506 ( -6.466 0.975 0.000) 6.539 25.523 ( -6.051 -0.445 0.000) 6.067 ======================= Grid point 13 (10/30) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( -4.794 8.397 0.000) 9.669 1.635 ( 4.794 8.397 0.000) 9.669 1.767 ( -7.724 -0.922 0.000) 7.779 1.767 ( 7.724 -0.922 0.000) 7.779 1.926 ( -2.525 0.616 0.000) 2.600 1.926 ( 2.525 0.616 0.000) 2.600 2.067 ( -0.587 -9.519 0.000) 9.537 2.067 ( 0.587 -9.519 0.000) 9.537 2.207 ( -7.338 2.030 0.000) 7.613 2.207 ( 7.338 2.030 0.000) 7.613 2.274 ( -7.542 -3.012 0.000) 8.121 2.274 ( 7.542 -3.012 0.000) 8.121 2.404 ( -4.311 6.807 0.000) 8.057 2.404 ( 4.311 6.807 0.000) 8.057 2.506 ( -0.623 -3.010 0.000) 3.074 2.506 ( 0.623 -3.010 0.000) 3.074 2.533 ( -1.917 2.434 0.000) 3.098 2.533 ( 1.917 2.434 0.000) 3.098 2.607 ( -3.344 -0.981 0.000) 3.485 2.607 ( 3.344 -0.981 0.000) 3.485 2.713 ( -9.415 2.546 0.000) 9.753 2.713 ( 9.415 2.546 0.000) 9.753 2.799 ( -6.126 -1.587 0.000) 6.328 2.799 ( 6.126 -1.587 0.000) 6.328 2.874 ( -2.711 0.390 0.000) 2.739 2.874 ( 2.711 0.390 0.000) 2.739 2.985 ( -1.762 -8.361 0.000) 8.544 2.985 ( 1.762 -8.361 0.000) 8.544 3.153 ( -1.744 4.647 0.000) 4.963 3.153 ( 1.744 4.647 0.000) 4.963 3.277 ( -1.728 -5.545 0.000) 5.808 3.277 ( 1.728 -5.545 0.000) 5.808 3.554 ( -8.904 1.493 0.000) 9.028 3.554 ( 8.904 1.493 0.000) 9.028 3.626 ( -7.363 -3.204 0.000) 8.030 3.626 ( 7.363 -3.204 0.000) 8.030 3.823 ( -3.942 12.884 0.000) 13.473 3.823 ( 3.942 12.884 0.000) 13.473 3.931 ( -2.750 1.365 0.000) 3.070 3.931 ( 2.750 1.365 0.000) 3.070 3.984 ( -0.284 1.549 0.000) 1.575 3.984 ( 0.284 1.549 0.000) 1.575 3.997 ( -1.305 0.989 0.000) 1.638 3.997 ( 1.305 0.989 0.000) 1.638 4.061 ( -2.241 -2.581 0.000) 3.418 4.061 ( 2.241 -2.581 0.000) 3.418 4.156 ( -3.469 -9.559 0.000) 10.169 4.156 ( 3.469 -9.559 0.000) 10.169 4.441 ( -2.274 7.463 0.000) 7.802 4.441 ( 2.274 7.463 0.000) 7.802 4.601 ( -1.116 -3.448 0.000) 3.624 4.601 ( 1.116 -3.448 0.000) 3.624 4.814 ( -3.160 0.975 0.000) 3.307 4.814 ( 3.160 0.975 0.000) 3.307 4.879 ( -0.878 -1.579 0.000) 1.807 4.879 ( 0.878 -1.579 0.000) 1.807 4.964 ( -0.946 -1.824 0.000) 2.055 4.964 ( 0.946 -1.824 0.000) 2.055 4.982 ( -0.565 -1.830 0.000) 1.915 4.982 ( 0.565 -1.830 0.000) 1.915 5.244 ( -2.668 5.299 0.000) 5.933 5.244 ( 2.668 5.299 0.000) 5.933 5.343 ( -2.138 -1.730 0.000) 2.751 5.343 ( 2.138 -1.730 0.000) 2.751 5.667 ( -5.825 -0.209 0.000) 5.829 5.667 ( 5.825 -0.209 0.000) 5.829 5.800 ( -2.667 -10.209 0.000) 10.552 5.800 ( 2.667 -10.209 0.000) 10.552 6.082 ( -2.056 8.581 0.000) 8.824 6.082 ( 2.056 8.581 0.000) 8.824 6.212 ( -0.150 -0.433 0.000) 0.458 6.212 ( 0.150 -0.433 0.000) 0.458 6.268 ( -0.614 0.401 0.000) 0.733 6.268 ( 0.614 0.401 0.000) 0.733 6.312 ( -1.888 -1.580 0.000) 2.461 6.312 ( 1.888 -1.580 0.000) 2.461 6.394 ( -0.433 3.345 0.000) 3.373 6.394 ( 0.433 3.345 0.000) 3.373 6.493 ( -0.079 -4.606 0.000) 4.606 6.493 ( 0.079 -4.606 0.000) 4.606 6.701 ( -0.273 7.459 0.000) 7.464 6.701 ( 0.273 7.459 0.000) 7.464 6.767 ( -2.218 -1.027 0.000) 2.445 6.767 ( 2.218 -1.027 0.000) 2.445 6.791 ( -2.192 7.358 0.000) 7.677 6.791 ( 2.192 7.358 0.000) 7.677 6.927 ( -2.572 4.522 0.000) 5.203 6.927 ( 2.572 4.522 0.000) 5.203 7.152 ( -4.577 -1.219 0.000) 4.737 7.152 ( 4.577 -1.219 0.000) 4.737 7.183 ( -4.270 -1.744 0.000) 4.612 7.183 ( 4.270 -1.744 0.000) 4.612 7.295 ( -2.476 -5.324 0.000) 5.872 7.295 ( 2.476 -5.324 0.000) 5.872 7.375 ( -4.358 -11.801 0.000) 12.580 7.375 ( 4.358 -11.801 0.000) 12.580 7.527 ( -3.724 3.748 0.000) 5.283 7.527 ( 3.724 3.748 0.000) 5.283 7.622 ( -5.335 -2.768 0.000) 6.011 7.622 ( 5.335 -2.768 0.000) 6.011 7.665 ( -2.499 2.250 0.000) 3.362 7.665 ( 2.499 2.250 0.000) 3.362 7.749 ( -0.526 -2.388 0.000) 2.445 7.749 ( 0.526 -2.388 0.000) 2.445 7.876 ( -1.040 4.008 0.000) 4.141 7.876 ( 1.040 4.008 0.000) 4.141 7.981 ( -1.622 -3.630 0.000) 3.976 7.981 ( 1.622 -3.630 0.000) 3.976 8.053 ( -1.127 3.462 0.000) 3.640 8.053 ( 1.127 3.462 0.000) 3.640 8.116 ( -1.589 -0.437 0.000) 1.648 8.116 ( 1.589 -0.437 0.000) 1.648 8.465 ( -1.070 1.700 0.000) 2.009 8.465 ( 1.070 1.700 0.000) 2.009 8.507 ( -0.848 -1.729 0.000) 1.926 8.507 ( 0.848 -1.729 0.000) 1.926 8.665 ( -2.313 3.365 0.000) 4.084 8.665 ( 2.313 3.365 0.000) 4.084 8.743 ( -1.031 -3.335 0.000) 3.491 8.743 ( 1.031 -3.335 0.000) 3.491 9.568 ( -0.679 0.685 0.000) 0.964 9.568 ( 0.679 0.685 0.000) 0.964 9.597 ( -1.363 -2.076 0.000) 2.484 9.597 ( 1.363 -2.076 0.000) 2.484 9.943 ( -1.102 11.037 0.000) 11.092 9.943 ( 1.102 11.037 0.000) 11.092 10.164 ( -1.751 -7.143 0.000) 7.354 10.164 ( 1.751 -7.143 0.000) 7.354 12.417 ( -1.248 0.151 0.000) 1.257 12.417 ( 1.248 0.151 0.000) 1.257 12.428 ( -1.081 -0.875 0.000) 1.390 12.428 ( 1.081 -0.875 0.000) 1.390 12.661 ( -1.772 7.079 0.000) 7.297 12.661 ( 1.772 7.079 0.000) 7.297 12.859 ( -1.722 -9.457 0.000) 9.613 12.859 ( 1.722 -9.457 0.000) 9.613 13.060 ( -1.323 2.048 0.000) 2.438 13.060 ( 1.323 2.048 0.000) 2.438 13.129 ( -1.793 -3.608 0.000) 4.029 13.129 ( 1.793 -3.608 0.000) 4.029 13.261 ( -3.835 4.992 0.000) 6.295 13.261 ( 3.835 4.992 0.000) 6.295 13.331 ( -4.763 -0.875 0.000) 4.843 13.331 ( 4.763 -0.875 0.000) 4.843 15.261 ( -1.508 1.765 0.000) 2.322 15.261 ( 1.508 1.765 0.000) 2.322 15.309 ( -0.453 -1.689 0.000) 1.749 15.309 ( 0.453 -1.689 0.000) 1.749 15.474 ( -3.843 9.593 0.000) 10.334 15.474 ( 3.843 9.593 0.000) 10.334 15.724 ( -6.363 -10.839 0.000) 12.569 15.724 ( 6.363 -10.839 0.000) 12.569 16.144 ( -2.197 3.788 0.000) 4.379 16.144 ( 2.197 3.788 0.000) 4.379 16.264 ( -1.711 -5.518 0.000) 5.777 16.264 ( 1.711 -5.518 0.000) 5.777 16.523 ( -5.979 9.149 0.000) 10.929 16.523 ( 5.979 9.149 0.000) 10.929 16.699 ( -3.533 -4.856 0.000) 6.005 16.699 ( 3.533 -4.856 0.000) 6.005 22.445 ( -2.680 8.057 0.000) 8.491 22.445 ( 2.680 8.057 0.000) 8.491 22.555 ( -1.835 3.521 0.000) 3.970 22.555 ( 1.835 3.521 0.000) 3.970 22.628 ( -0.556 -3.978 0.000) 4.017 22.628 ( 0.556 -3.978 0.000) 4.017 22.768 ( -1.817 -12.581 0.000) 12.711 22.768 ( 1.817 -12.581 0.000) 12.711 23.220 ( -2.440 4.076 0.000) 4.750 23.220 ( 2.440 4.076 0.000) 4.750 23.266 ( -3.712 -0.459 0.000) 3.740 23.266 ( 3.712 -0.459 0.000) 3.740 23.974 ( -5.162 5.406 0.000) 7.475 23.974 ( 5.162 5.406 0.000) 7.475 24.103 ( -9.739 -4.939 0.000) 10.920 24.103 ( 9.739 -4.939 0.000) 10.920 24.680 ( -1.748 2.268 0.000) 2.863 24.680 ( 1.748 2.268 0.000) 2.863 24.736 ( -1.990 0.360 0.000) 2.022 24.736 ( 1.990 0.360 0.000) 2.022 24.802 ( -2.661 2.017 0.000) 3.339 24.802 ( 2.661 2.017 0.000) 3.339 24.933 ( -4.792 -4.539 0.000) 6.601 24.933 ( 4.792 -4.539 0.000) 6.601 25.015 ( -5.919 1.930 0.000) 6.226 25.015 ( 5.919 1.930 0.000) 6.226 25.074 ( -7.077 -1.817 0.000) 7.306 25.074 ( 7.077 -1.817 0.000) 7.306 25.378 ( -6.603 1.105 0.000) 6.695 25.378 ( 6.603 1.105 0.000) 6.695 25.394 ( -6.972 -0.329 0.000) 6.980 25.394 ( 6.972 -0.329 0.000) 6.980 ======================= Grid point 27 (11/30) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 0.000 0.000 22.202) 22.202 0.471 ( 0.000 0.000 24.783) 24.783 0.943 ( 0.000 0.000 44.625) 44.625 1.574 ( 0.000 0.000 -0.724) 0.724 1.594 ( 0.000 0.000 -11.548) 11.548 1.727 ( 0.000 0.000 3.426) 3.426 1.755 ( 0.000 0.000 3.855) 3.855 1.774 ( 0.000 0.000 0.579) 0.579 1.863 ( 0.000 0.000 -7.313) 7.313 2.045 ( 0.000 0.000 -1.598) 1.598 2.092 ( 0.000 0.000 -2.034) 2.034 2.253 ( 0.000 0.000 3.648) 3.648 2.294 ( 0.000 0.000 -13.530) 13.530 2.300 ( 0.000 0.000 -12.193) 12.193 2.472 ( 0.000 0.000 -5.546) 5.546 2.509 ( 0.000 0.000 -5.388) 5.388 2.632 ( 0.000 0.000 4.128) 4.128 2.685 ( 0.000 0.000 5.494) 5.494 2.708 ( 0.000 0.000 3.644) 3.644 2.765 ( 0.000 0.000 1.550) 1.550 2.779 ( 0.000 0.000 -3.101) 3.101 2.788 ( 0.000 0.000 7.191) 7.191 2.989 ( 0.000 0.000 4.911) 4.911 2.999 ( 0.000 0.000 7.444) 7.444 3.013 ( 0.000 0.000 -1.226) 1.226 3.268 ( 0.000 0.000 1.362) 1.362 3.277 ( 0.000 0.000 7.764) 7.764 3.315 ( 0.000 0.000 4.307) 4.307 3.387 ( 0.000 0.000 0.650) 0.650 3.436 ( 0.000 0.000 -8.178) 8.178 3.553 ( 0.000 0.000 -3.464) 3.464 3.571 ( 0.000 0.000 -8.735) 8.735 3.618 ( 0.000 0.000 -1.921) 1.921 3.661 ( 0.000 0.000 -0.160) 0.160 3.708 ( 0.000 0.000 -1.329) 1.329 3.755 ( 0.000 0.000 -4.310) 4.310 3.834 ( 0.000 0.000 7.311) 7.311 3.856 ( 0.000 0.000 -1.229) 1.229 3.860 ( 0.000 0.000 1.558) 1.558 3.882 ( 0.000 0.000 -3.140) 3.140 3.914 ( 0.000 0.000 5.054) 5.054 4.003 ( 0.000 0.000 0.849) 0.849 4.014 ( 0.000 0.000 0.017) 0.017 4.080 ( 0.000 0.000 -1.637) 1.637 4.085 ( 0.000 0.000 0.823) 0.823 4.130 ( 0.000 0.000 1.210) 1.210 4.204 ( 0.000 0.000 2.720) 2.720 4.280 ( 0.000 0.000 -3.534) 3.534 4.425 ( 0.000 0.000 -5.870) 5.870 4.435 ( 0.000 0.000 -0.433) 0.433 4.478 ( 0.000 0.000 -2.513) 2.513 4.480 ( 0.000 0.000 -7.466) 7.466 4.550 ( 0.000 0.000 1.609) 1.609 4.670 ( 0.000 0.000 -1.949) 1.949 4.818 ( 0.000 0.000 0.845) 0.845 4.884 ( 0.000 0.000 4.775) 4.775 5.039 ( 0.000 0.000 -6.297) 6.297 5.074 ( 0.000 0.000 3.282) 3.282 5.178 ( 0.000 0.000 0.346) 0.346 5.180 ( 0.000 0.000 -1.207) 1.207 5.254 ( 0.000 0.000 -1.629) 1.629 5.257 ( 0.000 0.000 5.892) 5.892 5.564 ( 0.000 0.000 -4.687) 4.687 5.658 ( 0.000 0.000 -3.930) 3.930 5.690 ( 0.000 0.000 -1.776) 1.776 5.720 ( 0.000 0.000 -13.534) 13.534 5.847 ( 0.000 0.000 6.890) 6.890 5.854 ( 0.000 0.000 -1.633) 1.633 6.021 ( 0.000 0.000 4.756) 4.756 6.022 ( 0.000 0.000 -1.884) 1.884 6.028 ( 0.000 0.000 4.344) 4.344 6.122 ( 0.000 0.000 -6.363) 6.363 6.151 ( 0.000 0.000 -0.726) 0.726 6.164 ( 0.000 0.000 -3.047) 3.047 6.225 ( 0.000 0.000 -1.936) 1.936 6.237 ( 0.000 0.000 1.741) 1.741 6.269 ( 0.000 0.000 9.275) 9.275 6.291 ( 0.000 0.000 -0.369) 0.369 6.310 ( 0.000 0.000 3.254) 3.254 6.315 ( 0.000 0.000 1.891) 1.891 6.491 ( 0.000 0.000 6.925) 6.925 6.518 ( 0.000 0.000 0.843) 0.843 6.535 ( 0.000 0.000 -2.984) 2.984 6.570 ( 0.000 0.000 2.556) 2.556 6.687 ( 0.000 0.000 4.255) 4.255 6.838 ( 0.000 0.000 -10.895) 10.895 6.899 ( 0.000 0.000 3.272) 3.272 6.901 ( 0.000 0.000 4.403) 4.403 6.917 ( 0.000 0.000 10.804) 10.804 6.997 ( 0.000 0.000 -0.624) 0.624 7.050 ( 0.000 0.000 5.664) 5.664 7.130 ( 0.000 0.000 -8.545) 8.545 7.220 ( 0.000 0.000 3.762) 3.762 7.300 ( 0.000 0.000 1.182) 1.182 7.412 ( 0.000 0.000 -1.556) 1.556 7.444 ( 0.000 0.000 -10.057) 10.057 7.487 ( 0.000 0.000 0.623) 0.623 7.529 ( 0.000 0.000 -3.047) 3.047 7.547 ( 0.000 0.000 -1.867) 1.867 7.605 ( 0.000 0.000 -0.889) 0.889 7.661 ( 0.000 0.000 2.573) 2.573 7.752 ( 0.000 0.000 14.590) 14.590 7.757 ( 0.000 0.000 0.638) 0.638 7.826 ( 0.000 0.000 -9.218) 9.218 7.889 ( 0.000 0.000 -5.030) 5.030 7.900 ( 0.000 0.000 -4.227) 4.227 7.902 ( 0.000 0.000 -5.717) 5.717 7.982 ( 0.000 0.000 3.532) 3.532 8.115 ( 0.000 0.000 4.648) 4.648 8.139 ( 0.000 0.000 -3.298) 3.298 8.217 ( 0.000 0.000 -3.286) 3.286 8.342 ( 0.000 0.000 4.133) 4.133 8.428 ( 0.000 0.000 4.689) 4.689 8.604 ( 0.000 0.000 -7.283) 7.283 8.710 ( 0.000 0.000 8.629) 8.629 8.834 ( 0.000 0.000 -3.972) 3.972 8.858 ( 0.000 0.000 14.835) 14.835 8.922 ( 0.000 0.000 6.377) 6.377 9.031 ( 0.000 0.000 -2.368) 2.368 9.365 ( 0.000 0.000 -4.188) 4.188 9.489 ( 0.000 0.000 -6.288) 6.288 9.504 ( 0.000 0.000 2.351) 2.351 9.547 ( 0.000 0.000 -0.402) 0.402 9.676 ( 0.000 0.000 -0.489) 0.489 9.679 ( 0.000 0.000 1.002) 1.002 10.088 ( 0.000 0.000 -13.244) 13.244 10.376 ( 0.000 0.000 3.334) 3.334 10.806 ( 0.000 0.000 -6.538) 6.538 12.358 ( 0.000 0.000 1.053) 1.053 12.387 ( 0.000 0.000 0.003) 0.003 12.409 ( 0.000 0.000 -0.896) 0.896 12.467 ( 0.000 0.000 -1.725) 1.725 12.512 ( 0.000 0.000 3.214) 3.214 12.633 ( 0.000 0.000 -0.214) 0.214 12.639 ( 0.000 0.000 7.413) 7.413 12.968 ( 0.000 0.000 1.312) 1.312 12.977 ( 0.000 0.000 1.163) 1.163 12.993 ( 0.000 0.000 -3.709) 3.709 13.135 ( 0.000 0.000 -2.566) 2.566 13.165 ( 0.000 0.000 -4.694) 4.694 13.329 ( 0.000 0.000 8.857) 8.857 13.344 ( 0.000 0.000 4.298) 4.298 13.395 ( 0.000 0.000 4.276) 4.276 13.604 ( 0.000 0.000 -3.113) 3.113 15.141 ( 0.000 0.000 2.576) 2.576 15.199 ( 0.000 0.000 -1.864) 1.864 15.286 ( 0.000 0.000 -0.727) 0.727 15.288 ( 0.000 0.000 -3.329) 3.329 15.377 ( 0.000 0.000 2.477) 2.477 15.436 ( 0.000 0.000 0.573) 0.573 15.438 ( 0.000 0.000 1.002) 1.002 15.490 ( 0.000 0.000 -1.059) 1.059 15.839 ( 0.000 0.000 2.983) 2.983 16.172 ( 0.000 0.000 -4.558) 4.558 16.465 ( 0.000 0.000 -11.469) 11.469 16.471 ( 0.000 0.000 -12.573) 12.573 16.961 ( 0.000 0.000 8.443) 8.443 16.985 ( 0.000 0.000 8.386) 8.386 17.260 ( 0.000 0.000 0.465) 0.465 17.264 ( 0.000 0.000 0.319) 0.319 22.243 ( 0.000 0.000 1.001) 1.001 22.436 ( 0.000 0.000 -5.850) 5.850 22.452 ( 0.000 0.000 0.146) 0.146 22.553 ( 0.000 0.000 -2.132) 2.132 22.734 ( 0.000 0.000 7.830) 7.830 22.886 ( 0.000 0.000 3.070) 3.070 23.046 ( 0.000 0.000 0.888) 0.888 23.105 ( 0.000 0.000 -3.174) 3.174 23.354 ( 0.000 0.000 -0.277) 0.277 23.439 ( 0.000 0.000 5.022) 5.022 23.607 ( 0.000 0.000 -5.359) 5.359 23.734 ( 0.000 0.000 -1.692) 1.692 23.773 ( 0.000 0.000 3.582) 3.582 23.895 ( 0.000 0.000 0.626) 0.626 24.047 ( 0.000 0.000 -5.099) 5.099 24.146 ( 0.000 0.000 -5.490) 5.490 24.403 ( 0.000 0.000 0.855) 0.855 24.442 ( 0.000 0.000 2.980) 2.980 24.451 ( 0.000 0.000 -0.221) 0.221 24.574 ( 0.000 0.000 -1.754) 1.754 24.823 ( 0.000 0.000 1.834) 1.834 24.828 ( 0.000 0.000 0.725) 0.725 24.841 ( 0.000 0.000 -0.165) 0.165 24.940 ( 0.000 0.000 -2.981) 2.981 24.967 ( 0.000 0.000 -1.023) 1.023 25.005 ( 0.000 0.000 -0.108) 0.108 25.227 ( 0.000 0.000 3.680) 3.680 25.352 ( 0.000 0.000 -1.222) 1.222 25.403 ( 0.000 0.000 1.091) 1.091 25.428 ( 0.000 0.000 -0.178) 0.178 25.674 ( 0.000 0.000 2.740) 2.740 25.778 ( 0.000 0.000 -0.719) 0.719 ======================= Grid point 28 (12/30) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 17.289 0.000 15.212) 23.028 0.698 ( 18.965 0.000 14.525) 23.889 1.083 ( 12.897 0.000 34.770) 37.085 1.631 ( 6.196 0.000 -3.261) 7.001 1.636 ( 4.346 0.000 -8.802) 9.817 1.763 ( 3.725 0.000 1.098) 3.883 1.802 ( 4.403 0.000 6.165) 7.575 1.828 ( 5.143 0.000 0.332) 5.153 1.835 ( -2.939 0.000 -2.559) 3.897 2.043 ( 2.103 0.000 -4.908) 5.339 2.075 ( -1.518 0.000 -1.045) 1.843 2.307 ( 2.871 0.000 -7.367) 7.907 2.311 ( 0.691 0.000 -11.698) 11.719 2.348 ( 6.036 0.000 -2.714) 6.618 2.432 ( -1.964 0.000 -5.617) 5.950 2.541 ( 1.038 0.000 -3.758) 3.898 2.604 ( -3.014 0.000 3.526) 4.638 2.604 ( -4.407 0.000 0.465) 4.431 2.717 ( -1.636 0.000 6.370) 6.576 2.720 ( -4.832 0.000 -2.122) 5.277 2.751 ( -1.105 0.000 3.301) 3.481 2.819 ( 2.116 0.000 4.291) 4.785 2.860 ( -6.768 0.000 4.928) 8.372 2.945 ( -4.290 0.000 6.366) 7.677 3.113 ( 3.479 0.000 -2.554) 4.316 3.241 ( -3.989 0.000 6.222) 7.391 3.317 ( 3.768 0.000 0.330) 3.782 3.379 ( -1.505 0.000 1.063) 1.842 3.380 ( 3.862 0.000 -0.733) 3.931 3.423 ( 0.582 0.000 -4.017) 4.059 3.484 ( -8.506 0.000 -7.579) 11.393 3.505 ( -3.233 0.000 -1.505) 3.566 3.606 ( -3.992 0.000 -0.005) 3.992 3.640 ( -1.280 0.000 -2.246) 2.585 3.645 ( -2.576 0.000 0.175) 2.582 3.743 ( -3.963 0.000 1.495) 4.236 3.796 ( -1.871 0.000 0.433) 1.921 3.806 ( -2.324 0.000 5.888) 6.330 3.867 ( -2.064 0.000 -1.121) 2.349 3.884 ( -1.281 0.000 1.229) 1.776 3.904 ( -1.238 0.000 2.911) 3.163 3.993 ( 1.296 0.000 -1.357) 1.876 3.994 ( -2.850 0.000 -0.822) 2.966 4.069 ( -1.060 0.000 -1.928) 2.200 4.074 ( 1.296 0.000 0.955) 1.610 4.162 ( -0.181 0.000 -2.719) 2.725 4.212 ( 0.014 0.000 3.593) 3.593 4.306 ( 4.325 0.000 -1.122) 4.468 4.392 ( -1.665 0.000 -0.857) 1.873 4.437 ( 0.140 0.000 -6.442) 6.444 4.443 ( -2.313 0.000 -2.591) 3.473 4.528 ( 3.220 0.000 -7.072) 7.770 4.613 ( 4.017 0.000 2.262) 4.610 4.689 ( 1.986 0.000 -0.978) 2.214 4.833 ( -4.284 0.000 4.690) 6.352 4.838 ( 1.972 0.000 0.409) 2.014 5.035 ( -0.745 0.000 -4.217) 4.283 5.085 ( 0.910 0.000 2.558) 2.715 5.158 ( -1.234 0.000 -0.523) 1.341 5.161 ( -1.860 0.000 0.674) 1.978 5.219 ( -3.064 0.000 -2.100) 3.715 5.278 ( 1.420 0.000 4.141) 4.378 5.555 ( -1.441 0.000 -5.089) 5.289 5.584 ( -5.032 0.000 1.687) 5.307 5.738 ( 1.613 0.000 -10.915) 11.033 5.775 ( 5.276 0.000 -5.129) 7.358 5.824 ( -1.792 0.000 3.086) 3.569 5.840 ( -0.694 0.000 -2.422) 2.519 6.002 ( -0.104 0.000 3.995) 3.997 6.049 ( 1.500 0.000 0.882) 1.740 6.058 ( 1.010 0.000 -0.678) 1.217 6.108 ( -4.784 0.000 -4.825) 6.795 6.169 ( 0.299 0.000 -4.508) 4.518 6.177 ( 1.022 0.000 2.472) 2.675 6.217 ( 1.064 0.000 1.987) 2.254 6.243 ( 1.275 0.000 -1.189) 1.744 6.249 ( -2.212 0.000 2.623) 3.432 6.285 ( 2.650 0.000 -0.932) 2.809 6.336 ( 4.188 0.000 1.770) 4.547 6.388 ( 2.711 0.000 1.691) 3.195 6.469 ( -0.813 0.000 -0.792) 1.135 6.546 ( 1.074 0.000 -0.759) 1.315 6.575 ( 3.719 0.000 4.617) 5.928 6.688 ( 8.941 0.000 -2.045) 9.172 6.768 ( 3.928 0.000 -1.060) 4.069 6.845 ( -3.592 0.000 5.224) 6.340 6.870 ( 5.993 0.000 -9.850) 11.530 6.883 ( -2.353 0.000 1.500) 2.791 6.958 ( 3.263 0.000 11.868) 12.309 7.018 ( 0.650 0.000 2.324) 2.413 7.109 ( 6.346 0.000 0.518) 6.367 7.159 ( 2.695 0.000 -8.512) 8.928 7.217 ( 1.059 0.000 4.106) 4.240 7.326 ( 1.482 0.000 -1.545) 2.141 7.409 ( 0.202 0.000 0.232) 0.308 7.442 ( -0.158 0.000 -10.515) 10.516 7.483 ( -1.062 0.000 1.071) 1.509 7.536 ( -0.535 0.000 -2.506) 2.562 7.539 ( 0.803 0.000 -2.247) 2.386 7.610 ( 0.655 0.000 1.389) 1.536 7.658 ( -0.061 0.000 2.530) 2.530 7.726 ( -1.411 0.000 8.189) 8.310 7.784 ( 1.398 0.000 5.770) 5.937 7.798 ( -2.032 0.000 -10.205) 10.406 7.887 ( 0.019 0.000 -3.077) 3.077 7.900 ( -0.204 0.000 -5.447) 5.451 7.919 ( 1.014 0.000 -3.999) 4.126 7.967 ( -1.410 0.000 2.731) 3.073 8.094 ( -1.685 0.000 0.868) 1.895 8.144 ( 0.036 0.000 0.809) 0.810 8.192 ( -2.555 0.000 -2.454) 3.542 8.265 ( -4.906 0.000 1.610) 5.163 8.484 ( 2.770 0.000 6.561) 7.122 8.626 ( 2.147 0.000 -6.862) 7.189 8.688 ( -2.600 0.000 6.795) 7.275 8.757 ( -6.586 0.000 -2.376) 7.001 8.814 ( -3.348 0.000 12.228) 12.678 8.925 ( -0.423 0.000 6.791) 6.804 8.949 ( -7.068 0.000 -0.622) 7.095 9.291 ( -9.676 0.000 3.205) 10.193 9.470 ( 1.308 0.000 -2.215) 2.573 9.569 ( 3.671 0.000 -1.116) 3.837 9.591 ( 3.823 0.000 -0.775) 3.901 9.679 ( -0.039 0.000 2.336) 2.336 9.687 ( 1.089 0.000 -0.481) 1.190 10.081 ( -0.448 0.000 -12.062) 12.070 10.158 ( -34.411 0.000 31.064) 46.358 10.357 ( -1.810 0.000 2.132) 2.796 12.378 ( 2.418 0.000 0.270) 2.433 12.382 ( -0.197 0.000 -0.008) 0.197 12.417 ( 0.594 0.000 -0.382) 0.706 12.513 ( 0.031 0.000 3.387) 3.387 12.593 ( 1.634 0.000 -3.764) 4.103 12.632 ( -0.857 0.000 7.395) 7.444 12.713 ( 7.801 0.000 -9.009) 11.917 12.976 ( 1.191 0.000 0.706) 1.385 12.981 ( 0.541 0.000 0.964) 1.105 13.022 ( 1.779 0.000 -4.223) 4.583 13.129 ( -0.750 0.000 -2.384) 2.499 13.161 ( -0.287 0.000 -4.290) 4.300 13.298 ( -3.116 0.000 6.932) 7.601 13.324 ( -1.918 0.000 3.952) 4.393 13.372 ( -2.262 0.000 3.249) 3.959 13.572 ( -2.881 0.000 -2.899) 4.088 15.149 ( 0.780 0.000 2.386) 2.510 15.162 ( -4.388 0.000 4.667) 6.406 15.268 ( 4.615 0.000 -0.779) 4.681 15.283 ( -0.184 0.000 -3.183) 3.188 15.342 ( 2.340 0.000 2.229) 3.231 15.433 ( -0.617 0.000 0.305) 0.689 15.438 ( 0.100 0.000 2.493) 2.495 15.725 ( 10.489 0.000 -12.132) 16.037 15.878 ( 3.853 0.000 2.821) 4.775 16.154 ( -1.621 0.000 -3.591) 3.940 16.439 ( -2.959 0.000 -10.120) 10.543 16.471 ( 0.670 0.000 -10.612) 10.633 16.829 ( -15.384 0.000 12.723) 19.964 16.902 ( -5.700 0.000 6.445) 8.604 17.019 ( -11.708 0.000 12.243) 16.940 17.199 ( -6.312 0.000 0.610) 6.341 22.241 ( -0.093 0.000 1.031) 1.035 22.427 ( -0.321 0.000 -4.155) 4.168 22.472 ( 1.384 0.000 -1.315) 1.909 22.543 ( -1.073 0.000 -1.447) 1.801 22.724 ( -0.959 0.000 8.227) 8.283 22.867 ( -1.534 0.000 3.580) 3.895 23.028 ( -1.556 0.000 -1.218) 1.976 23.116 ( 0.759 0.000 -1.365) 1.562 23.159 ( -17.744 0.000 17.335) 24.807 23.342 ( -1.333 0.000 -0.217) 1.350 23.480 ( -3.703 0.000 10.962) 11.570 23.683 ( 1.716 0.000 -1.684) 2.404 23.697 ( -2.487 0.000 -3.075) 3.955 23.863 ( -11.769 0.000 -0.124) 11.770 23.985 ( -0.548 0.000 -3.537) 3.579 24.250 ( 4.978 0.000 -9.306) 10.553 24.472 ( 5.765 0.000 0.393) 5.778 24.479 ( 2.681 0.000 0.079) 2.682 24.503 ( 5.374 0.000 2.988) 6.148 24.718 ( 6.199 0.000 -6.176) 8.750 24.808 ( -0.520 0.000 1.530) 1.616 24.835 ( 0.265 0.000 1.140) 1.170 24.855 ( 1.231 0.000 -0.038) 1.231 24.929 ( -3.933 0.000 -0.922) 4.040 24.971 ( 1.048 0.000 -2.754) 2.946 24.983 ( 1.384 0.000 -2.082) 2.500 25.253 ( 1.934 0.000 3.610) 4.096 25.308 ( -5.436 0.000 2.296) 5.901 25.358 ( -2.826 0.000 -0.390) 2.853 25.376 ( -5.001 0.000 -0.425) 5.019 25.669 ( -1.009 0.000 1.424) 1.745 25.737 ( -4.132 0.000 -0.591) 4.175 ======================= Grid point 29 (13/30) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 20.590 0.000 9.226) 22.562 1.100 ( 20.712 0.000 5.836) 21.518 1.379 ( 15.938 0.000 17.590) 23.737 1.736 ( 2.171 0.000 0.746) 2.295 1.759 ( 7.917 0.000 -4.486) 9.100 1.804 ( 2.155 0.000 -0.637) 2.247 1.864 ( 6.061 0.000 -1.022) 6.147 1.954 ( 7.001 0.000 -1.709) 7.207 1.954 ( 10.746 0.000 2.264) 10.982 2.047 ( -0.762 0.000 0.537) 0.932 2.142 ( 7.403 0.000 -4.101) 8.463 2.309 ( -1.025 0.000 -9.646) 9.700 2.370 ( 3.551 0.000 -8.150) 8.890 2.414 ( -0.041 0.000 -2.276) 2.276 2.437 ( -0.391 0.000 -3.717) 3.737 2.522 ( -3.763 0.000 -1.746) 4.149 2.541 ( -0.056 0.000 3.522) 3.522 2.546 ( -0.672 0.000 -5.978) 6.016 2.640 ( -2.995 0.000 2.800) 4.100 2.660 ( -4.211 0.000 6.793) 7.992 2.723 ( -1.686 0.000 1.435) 2.214 2.735 ( -5.406 0.000 4.964) 7.340 2.823 ( -0.493 0.000 3.646) 3.679 2.915 ( 1.458 0.000 4.869) 5.082 3.101 ( -9.668 0.000 3.373) 10.239 3.173 ( 2.280 0.000 -7.209) 7.561 3.271 ( -7.599 0.000 0.417) 7.611 3.281 ( -10.019 0.000 -5.822) 11.588 3.342 ( -9.054 0.000 -0.265) 9.058 3.382 ( -1.020 0.000 0.008) 1.020 3.439 ( 1.376 0.000 1.085) 1.752 3.501 ( -7.395 0.000 2.442) 7.788 3.515 ( 0.289 0.000 -3.955) 3.965 3.579 ( -0.647 0.000 1.468) 1.604 3.601 ( 0.561 0.000 -2.362) 2.427 3.686 ( -7.814 0.000 1.203) 7.906 3.705 ( -2.114 0.000 4.913) 5.349 3.786 ( 1.074 0.000 4.393) 4.522 3.820 ( -2.673 0.000 2.349) 3.559 3.869 ( -0.084 0.000 -0.900) 0.904 3.909 ( -4.001 0.000 0.685) 4.059 3.914 ( 2.618 0.000 3.640) 4.484 4.029 ( 0.261 0.000 -3.775) 3.784 4.052 ( 0.342 0.000 -1.748) 1.781 4.111 ( -3.797 0.000 -4.133) 5.613 4.123 ( 2.510 0.000 -0.972) 2.692 4.192 ( -1.679 0.000 3.946) 4.288 4.350 ( -3.009 0.000 -3.913) 4.937 4.402 ( -1.442 0.000 -0.418) 1.501 4.442 ( 1.685 0.000 -4.808) 5.095 4.454 ( 7.676 0.000 -0.701) 7.708 4.565 ( -0.157 0.000 -4.432) 4.435 4.648 ( 0.082 0.000 4.113) 4.114 4.760 ( 5.546 0.000 -2.671) 6.155 4.802 ( 1.781 0.000 5.786) 6.054 4.889 ( 3.111 0.000 0.374) 3.133 5.004 ( -2.190 0.000 -0.677) 2.292 5.101 ( 0.549 0.000 1.405) 1.508 5.104 ( -3.433 0.000 0.102) 3.434 5.142 ( -0.827 0.000 -0.769) 1.129 5.150 ( -3.981 0.000 -2.292) 4.594 5.299 ( 0.749 0.000 2.443) 2.555 5.463 ( -7.598 0.000 7.235) 10.492 5.489 ( -5.192 0.000 -4.242) 6.704 5.762 ( -3.130 0.000 1.193) 3.350 5.766 ( 1.101 0.000 -2.719) 2.933 5.859 ( 2.493 0.000 -6.142) 6.628 5.877 ( 4.684 0.000 -3.865) 6.072 6.003 ( -0.087 0.000 2.453) 2.454 6.038 ( -0.997 0.000 -7.492) 7.558 6.078 ( 0.809 0.000 3.764) 3.850 6.087 ( 2.419 0.000 -2.021) 3.152 6.142 ( -3.203 0.000 -0.136) 3.206 6.191 ( 2.348 0.000 -4.773) 5.319 6.209 ( -0.645 0.000 -0.068) 0.649 6.259 ( 0.008 0.000 -4.535) 4.535 6.284 ( 2.807 0.000 -0.620) 2.875 6.334 ( 1.804 0.000 2.020) 2.708 6.436 ( 3.525 0.000 -0.235) 3.533 6.467 ( 5.680 0.000 -0.691) 5.722 6.476 ( 3.211 0.000 -0.143) 3.214 6.564 ( 0.576 0.000 -2.993) 3.048 6.623 ( -0.135 0.000 4.551) 4.553 6.763 ( 1.207 0.000 3.467) 3.671 6.772 ( -2.778 0.000 5.974) 6.588 6.820 ( 1.692 0.000 -6.423) 6.642 6.840 ( -1.783 0.000 0.660) 1.901 6.987 ( -0.693 0.000 -2.356) 2.456 7.029 ( 3.386 0.000 0.223) 3.394 7.039 ( 4.968 0.000 11.247) 12.296 7.219 ( 3.046 0.000 -7.660) 8.244 7.250 ( 5.999 0.000 -5.211) 7.946 7.303 ( 6.383 0.000 0.905) 6.447 7.334 ( 1.459 0.000 -3.867) 4.133 7.428 ( -3.590 0.000 0.036) 3.591 7.439 ( 2.482 0.000 3.815) 4.552 7.443 ( 0.358 0.000 -9.237) 9.244 7.552 ( 0.347 0.000 -0.109) 0.363 7.558 ( 2.086 0.000 -0.978) 2.304 7.606 ( -1.488 0.000 2.211) 2.665 7.672 ( 1.601 0.000 2.157) 2.686 7.702 ( -0.596 0.000 6.049) 6.078 7.778 ( 0.387 0.000 -6.218) 6.230 7.803 ( 0.524 0.000 3.368) 3.408 7.889 ( -0.071 0.000 -1.679) 1.680 7.893 ( -0.686 0.000 -4.339) 4.393 7.912 ( -2.311 0.000 -3.863) 4.501 7.939 ( -0.889 0.000 1.791) 2.000 8.063 ( -1.184 0.000 -0.940) 1.512 8.125 ( -3.624 0.000 -1.280) 3.843 8.130 ( -1.658 0.000 2.318) 2.850 8.187 ( -3.139 0.000 -0.953) 3.280 8.517 ( 1.073 0.000 5.037) 5.150 8.573 ( -7.733 0.000 -2.477) 8.120 8.651 ( -4.912 0.000 6.096) 7.828 8.662 ( 0.588 0.000 -2.378) 2.450 8.761 ( -1.399 0.000 7.467) 7.597 8.812 ( -5.779 0.000 3.638) 6.829 8.897 ( -2.306 0.000 4.866) 5.385 9.039 ( -13.155 0.000 14.482) 19.565 9.510 ( 2.312 0.000 -1.636) 2.832 9.631 ( 2.496 0.000 0.242) 2.507 9.665 ( 3.278 0.000 -1.602) 3.649 9.676 ( -0.268 0.000 4.707) 4.715 9.714 ( 1.468 0.000 -0.673) 1.615 9.779 ( -8.969 0.000 15.271) 17.710 10.087 ( 1.347 0.000 -9.395) 9.491 10.311 ( -2.771 0.000 -0.611) 2.837 12.386 ( 0.723 0.000 0.702) 1.008 12.428 ( 0.520 0.000 0.482) 0.709 12.441 ( 3.687 0.000 -0.335) 3.703 12.510 ( -0.399 0.000 3.918) 3.938 12.600 ( -0.122 0.000 -1.395) 1.400 12.602 ( -2.204 0.000 7.012) 7.350 12.825 ( 4.171 0.000 -7.422) 8.513 13.004 ( 0.984 0.000 -2.001) 2.230 13.004 ( 1.924 0.000 0.343) 1.955 13.054 ( 1.981 0.000 -3.103) 3.682 13.104 ( -1.731 0.000 -1.502) 2.291 13.157 ( -0.019 0.000 -3.220) 3.220 13.225 ( -3.537 0.000 4.170) 5.468 13.277 ( -2.632 0.000 2.869) 3.893 13.311 ( -3.749 0.000 1.339) 3.981 13.499 ( -4.495 0.000 -3.119) 5.471 15.143 ( 1.825 0.000 3.155) 3.645 15.171 ( 1.508 0.000 1.601) 2.199 15.289 ( 0.817 0.000 -1.539) 1.743 15.383 ( 2.878 0.000 0.412) 2.907 15.408 ( -1.931 0.000 0.444) 1.981 15.408 ( 7.134 0.000 -2.430) 7.536 15.435 ( -0.511 0.000 3.766) 3.800 15.850 ( 2.802 0.000 -12.228) 12.545 15.983 ( 6.689 0.000 2.405) 7.108 16.125 ( -0.877 0.000 -0.714) 1.131 16.376 ( -2.796 0.000 -4.905) 5.646 16.490 ( 1.025 0.000 -7.601) 7.670 16.560 ( -11.208 0.000 10.511) 15.365 16.760 ( -8.016 0.000 1.440) 8.144 16.810 ( -10.914 0.000 9.224) 14.290 17.040 ( -9.239 0.000 1.082) 9.302 22.248 ( 1.054 0.000 1.151) 1.561 22.430 ( 0.639 0.000 -3.412) 3.471 22.495 ( 0.803 0.000 -1.605) 1.794 22.507 ( -2.720 0.000 -0.140) 2.724 22.704 ( -0.856 0.000 6.507) 6.563 22.829 ( -2.932 0.000 4.259) 5.170 22.985 ( -1.693 0.000 12.094) 12.212 22.999 ( -1.130 0.000 -3.484) 3.662 23.120 ( -0.754 0.000 -0.580) 0.951 23.296 ( -2.830 0.000 0.658) 2.905 23.398 ( -5.213 0.000 10.687) 11.890 23.619 ( -9.272 0.000 0.624) 9.293 23.727 ( 2.777 0.000 -2.460) 3.710 23.735 ( 3.175 0.000 -3.392) 4.646 23.950 ( -2.304 0.000 -3.647) 4.314 24.313 ( 0.815 0.000 -11.995) 12.022 24.544 ( 3.697 0.000 0.787) 3.780 24.587 ( 5.366 0.000 0.326) 5.376 24.615 ( 5.837 0.000 2.306) 6.276 24.756 ( -0.875 0.000 -0.555) 1.036 24.813 ( -5.457 0.000 1.683) 5.711 24.816 ( 0.502 0.000 1.621) 1.697 24.861 ( 2.667 0.000 -1.610) 3.116 24.899 ( 2.492 0.000 0.416) 2.527 24.992 ( -0.130 0.000 -4.312) 4.314 25.043 ( 3.365 0.000 -4.838) 5.893 25.206 ( -3.434 0.000 2.411) 4.196 25.244 ( -7.230 0.000 -0.151) 7.232 25.288 ( 0.833 0.000 3.758) 3.849 25.294 ( -3.119 0.000 2.183) 3.808 25.622 ( -3.782 0.000 0.030) 3.782 25.627 ( -6.679 0.000 -0.315) 6.686 ======================= Grid point 30 (14/30) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 15.539 0.000 8.255) 17.596 1.477 ( 17.388 0.000 1.570) 17.459 1.613 ( 4.671 0.000 5.369) 7.117 1.813 ( 8.466 0.000 3.886) 9.315 1.885 ( 0.211 0.000 -1.642) 1.656 1.899 ( 6.486 0.000 0.294) 6.493 1.977 ( 6.806 0.000 1.744) 7.025 2.044 ( 4.568 0.000 -5.271) 6.975 2.118 ( 6.485 0.000 -2.829) 7.075 2.132 ( 5.816 0.000 -5.488) 7.996 2.223 ( -3.584 0.000 -3.505) 5.014 2.278 ( -1.952 0.000 -6.349) 6.642 2.404 ( -6.573 0.000 -1.115) 6.667 2.419 ( -1.370 0.000 0.606) 1.498 2.431 ( 4.647 0.000 -2.856) 5.454 2.449 ( 4.619 0.000 -3.919) 6.057 2.519 ( -1.959 0.000 -3.089) 3.658 2.587 ( 3.590 0.000 -0.247) 3.599 2.600 ( -1.386 0.000 7.271) 7.402 2.642 ( 2.333 0.000 0.950) 2.519 2.687 ( -0.539 0.000 3.566) 3.607 2.693 ( 1.634 0.000 3.818) 4.153 2.850 ( 2.758 0.000 2.290) 3.584 2.877 ( -11.812 0.000 3.438) 12.302 2.949 ( 1.181 0.000 3.040) 3.261 3.084 ( -11.354 0.000 3.588) 11.907 3.087 ( -8.938 0.000 -2.893) 9.394 3.145 ( -6.876 0.000 1.268) 6.992 3.176 ( -4.206 0.000 -5.722) 7.102 3.308 ( -10.226 0.000 -1.045) 10.279 3.350 ( -2.782 0.000 -2.578) 3.793 3.431 ( -4.188 0.000 -2.733) 5.001 3.497 ( 2.391 0.000 0.515) 2.446 3.562 ( -1.264 0.000 0.682) 1.436 3.571 ( -1.465 0.000 1.406) 2.030 3.691 ( 1.386 0.000 7.176) 7.309 3.713 ( 6.442 0.000 -4.357) 7.777 3.745 ( -4.544 0.000 2.642) 5.256 3.785 ( -1.948 0.000 6.905) 7.174 3.874 ( 0.585 0.000 -2.223) 2.299 3.883 ( 0.818 0.000 -0.861) 1.188 3.973 ( 1.409 0.000 -0.431) 1.473 3.995 ( -4.248 0.000 -3.501) 5.505 4.032 ( -1.528 0.000 -3.291) 3.629 4.087 ( 2.293 0.000 0.623) 2.376 4.148 ( 0.244 0.000 -0.194) 0.311 4.174 ( 0.050 0.000 0.793) 0.794 4.255 ( -5.460 0.000 -2.770) 6.122 4.400 ( 1.449 0.000 0.961) 1.738 4.496 ( 3.607 0.000 -1.972) 4.111 4.527 ( -3.274 0.000 -0.952) 3.409 4.569 ( 2.086 0.000 -3.309) 3.912 4.703 ( 6.658 0.000 5.311) 8.517 4.853 ( 2.752 0.000 5.477) 6.130 4.886 ( 6.551 0.000 -3.531) 7.443 4.953 ( 3.165 0.000 0.874) 3.283 4.954 ( -2.985 0.000 1.454) 3.320 5.014 ( -6.384 0.000 1.690) 6.604 5.098 ( -1.054 0.000 1.460) 1.801 5.102 ( 0.422 0.000 -2.445) 2.482 5.111 ( -2.385 0.000 -1.065) 2.612 5.300 ( -8.276 0.000 6.922) 10.789 5.310 ( 0.402 0.000 0.550) 0.681 5.381 ( -4.832 0.000 -2.541) 5.460 5.752 ( 2.429 0.000 3.497) 4.258 5.794 ( 1.912 0.000 0.513) 1.980 5.884 ( -0.966 0.000 -0.563) 1.118 5.938 ( -0.244 0.000 0.116) 0.270 6.021 ( -3.107 0.000 2.034) 3.713 6.029 ( 3.419 0.000 -6.024) 6.927 6.042 ( 0.252 0.000 -8.202) 8.205 6.133 ( 1.225 0.000 -4.145) 4.322 6.147 ( 2.121 0.000 -4.766) 5.217 6.197 ( -0.644 0.000 -0.546) 0.844 6.240 ( 1.360 0.000 -4.748) 4.939 6.264 ( 1.621 0.000 -4.530) 4.811 6.323 ( 1.313 0.000 -0.841) 1.559 6.353 ( 0.145 0.000 3.028) 3.032 6.453 ( 0.280 0.000 -3.174) 3.186 6.537 ( -2.585 0.000 0.159) 2.590 6.578 ( 1.422 0.000 -2.517) 2.891 6.597 ( 7.241 0.000 -3.847) 8.199 6.599 ( 1.686 0.000 4.382) 4.696 6.747 ( -0.233 0.000 -0.865) 0.896 6.794 ( 2.292 0.000 4.782) 5.303 6.815 ( -1.157 0.000 3.903) 4.071 6.819 ( -2.140 0.000 -6.095) 6.460 6.928 ( -3.925 0.000 5.154) 6.478 7.089 ( 2.796 0.000 -2.963) 4.074 7.141 ( 5.128 0.000 8.448) 9.882 7.236 ( -3.956 0.000 -7.652) 8.614 7.262 ( 0.623 0.000 -3.050) 3.113 7.376 ( -0.808 0.000 -0.423) 0.912 7.425 ( 5.153 0.000 1.684) 5.422 7.448 ( -0.620 0.000 -7.324) 7.350 7.448 ( 5.728 0.000 -3.534) 6.731 7.484 ( 2.116 0.000 6.067) 6.425 7.555 ( 0.008 0.000 1.181) 1.181 7.574 ( -0.614 0.000 2.673) 2.743 7.595 ( 1.265 0.000 -0.812) 1.503 7.692 ( 1.604 0.000 3.367) 3.730 7.737 ( 3.027 0.000 1.846) 3.545 7.793 ( 0.446 0.000 0.026) 0.447 7.804 ( -0.601 0.000 1.985) 2.074 7.843 ( -3.510 0.000 1.052) 3.664 7.864 ( -2.429 0.000 -3.443) 4.214 7.891 ( 0.244 0.000 -3.890) 3.897 7.928 ( -0.514 0.000 -0.886) 1.024 8.050 ( -0.407 0.000 -1.395) 1.453 8.076 ( -0.995 0.000 -2.572) 2.758 8.082 ( -2.742 0.000 -0.177) 2.748 8.132 ( -2.609 0.000 -1.825) 3.184 8.457 ( -3.372 0.000 0.034) 3.372 8.539 ( -5.832 0.000 3.354) 6.728 8.541 ( 1.588 0.000 3.285) 3.648 8.638 ( -2.497 0.000 2.780) 3.736 8.743 ( -1.520 0.000 8.064) 8.206 8.763 ( 1.076 0.000 1.657) 1.976 8.836 ( -7.364 0.000 12.706) 14.685 8.844 ( -2.860 0.000 2.569) 3.844 9.555 ( 2.334 0.000 0.839) 2.481 9.656 ( -1.988 0.000 9.197) 9.409 9.667 ( 0.470 0.000 0.269) 0.541 9.685 ( -1.269 0.000 3.115) 3.364 9.715 ( 1.817 0.000 -1.782) 2.545 9.736 ( 0.664 0.000 -1.215) 1.385 10.132 ( 2.990 0.000 -7.099) 7.704 10.254 ( -3.015 0.000 -3.369) 4.521 12.410 ( 1.555 0.000 1.743) 2.336 12.439 ( 0.526 0.000 1.560) 1.646 12.498 ( -0.629 0.000 4.584) 4.627 12.511 ( 3.311 0.000 -0.481) 3.346 12.551 ( -2.843 0.000 6.238) 6.856 12.592 ( -0.812 0.000 -0.700) 1.072 12.897 ( 3.435 0.000 -5.256) 6.279 13.001 ( -1.120 0.000 -4.752) 4.882 13.057 ( 3.415 0.000 -0.363) 3.434 13.068 ( -1.405 0.000 -0.342) 1.446 13.081 ( -0.652 0.000 -0.175) 0.675 13.164 ( 0.617 0.000 -1.896) 1.994 13.204 ( 2.487 0.000 -0.260) 2.500 13.222 ( -3.467 0.000 0.483) 3.500 13.237 ( -3.080 0.000 1.046) 3.253 13.401 ( -5.440 0.000 -3.242) 6.333 15.210 ( 2.448 0.000 1.003) 2.646 15.211 ( 4.671 0.000 1.209) 4.824 15.302 ( -0.327 0.000 1.045) 1.095 15.371 ( -0.945 0.000 0.327) 1.000 15.383 ( -2.210 0.000 0.571) 2.282 15.416 ( -1.402 0.000 3.589) 3.853 15.578 ( 9.024 0.000 -6.515) 11.130 15.847 ( -2.976 0.000 -11.150) 11.540 16.132 ( 8.475 0.000 1.574) 8.620 16.139 ( 2.698 0.000 3.824) 4.680 16.352 ( -0.699 0.000 4.201) 4.259 16.378 ( -6.362 0.000 2.656) 6.894 16.467 ( -5.377 0.000 -1.055) 5.480 16.598 ( -10.240 0.000 6.228) 11.985 16.652 ( -0.663 0.000 -4.792) 4.838 16.861 ( -8.554 0.000 0.162) 8.555 22.286 ( 2.817 0.000 1.250) 3.082 22.438 ( -4.116 0.000 0.785) 4.190 22.451 ( 1.468 0.000 -2.878) 3.231 22.499 ( -0.381 0.000 -1.877) 1.915 22.697 ( 0.237 0.000 4.065) 4.072 22.762 ( -3.219 0.000 3.625) 4.848 22.992 ( 0.559 0.000 -4.542) 4.576 23.027 ( 4.709 0.000 10.132) 11.173 23.079 ( -3.134 0.000 -3.237) 4.506 23.272 ( 0.865 0.000 3.840) 3.937 23.278 ( -6.812 0.000 10.472) 12.493 23.445 ( -7.674 0.000 4.398) 8.845 23.799 ( 3.189 0.000 -4.160) 5.242 23.859 ( 9.338 0.000 -6.591) 11.429 23.905 ( -2.310 0.000 -4.131) 4.733 24.250 ( -7.307 0.000 -12.505) 14.483 24.616 ( 3.555 0.000 1.540) 3.874 24.665 ( 2.790 0.000 2.045) 3.459 24.726 ( -1.982 0.000 1.291) 2.366 24.726 ( 0.850 0.000 1.974) 2.149 24.753 ( 4.120 0.000 1.205) 4.293 24.827 ( 0.885 0.000 0.908) 1.268 24.897 ( -0.660 0.000 -2.506) 2.591 24.968 ( 4.359 0.000 -0.519) 4.389 24.976 ( 1.189 0.000 0.178) 1.202 25.048 ( -5.459 0.000 -2.855) 6.160 25.125 ( -2.492 0.000 -2.653) 3.640 25.142 ( -4.510 0.000 -1.695) 4.818 25.298 ( 3.980 0.000 3.267) 5.149 25.313 ( 1.963 0.000 4.209) 4.644 25.492 ( -6.722 0.000 0.138) 6.723 25.526 ( -5.779 0.000 -0.207) 5.783 ======================= Grid point 31 (15/30) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( -5.890 0.000 6.752) 8.960 1.592 ( 5.890 0.000 6.752) 8.960 1.760 ( -11.083 0.000 0.260) 11.086 1.760 ( 11.083 0.000 0.260) 11.086 1.965 ( -4.143 0.000 2.210) 4.695 1.965 ( 4.143 0.000 2.210) 4.695 2.098 ( -2.476 0.000 -3.880) 4.602 2.098 ( 2.476 0.000 -3.880) 4.602 2.160 ( -1.202 0.000 -7.713) 7.806 2.160 ( 1.202 0.000 -7.713) 7.806 2.226 ( -4.048 0.000 -4.208) 5.839 2.226 ( 4.048 0.000 -4.208) 5.839 2.338 ( -2.415 0.000 0.115) 2.418 2.338 ( 2.415 0.000 0.115) 2.418 2.506 ( -1.626 0.000 -2.916) 3.338 2.506 ( 1.626 0.000 -2.916) 3.338 2.575 ( -5.302 0.000 1.935) 5.645 2.575 ( 5.302 0.000 1.935) 5.645 2.606 ( -5.237 0.000 2.182) 5.674 2.606 ( 5.237 0.000 2.182) 5.674 2.747 ( -2.589 0.000 5.178) 5.789 2.747 ( 2.589 0.000 5.178) 5.789 2.816 ( -9.134 0.000 1.051) 9.194 2.816 ( 9.134 0.000 1.051) 9.194 2.946 ( -2.756 0.000 4.238) 5.055 2.946 ( 2.756 0.000 4.238) 5.055 3.027 ( -5.656 0.000 -0.928) 5.731 3.027 ( 5.656 0.000 -0.928) 5.731 3.139 ( -5.852 0.000 -0.479) 5.871 3.139 ( 5.852 0.000 -0.479) 5.871 3.352 ( -2.960 0.000 -5.264) 6.039 3.352 ( 2.960 0.000 -5.264) 6.039 3.536 ( -1.827 0.000 0.661) 1.943 3.536 ( 1.827 0.000 0.661) 1.943 3.632 ( -5.984 0.000 2.559) 6.508 3.632 ( 5.984 0.000 2.559) 6.508 3.737 ( -2.693 0.000 7.195) 7.683 3.737 ( 2.693 0.000 7.195) 7.683 3.856 ( -7.465 0.000 -5.758) 9.428 3.856 ( 7.465 0.000 -5.758) 9.428 3.888 ( -0.534 0.000 -1.824) 1.901 3.888 ( 0.534 0.000 -1.824) 1.901 4.008 ( -1.120 0.000 -2.555) 2.790 4.008 ( 1.120 0.000 -2.555) 2.790 4.158 ( -4.433 0.000 1.094) 4.566 4.158 ( 4.433 0.000 1.094) 4.566 4.164 ( -1.116 0.000 -0.207) 1.135 4.164 ( 1.116 0.000 -0.207) 1.135 4.454 ( -3.697 0.000 0.693) 3.762 4.454 ( 3.697 0.000 0.693) 3.762 4.559 ( -2.330 0.000 -1.610) 2.832 4.559 ( 2.330 0.000 -1.610) 2.832 4.854 ( -7.525 0.000 2.202) 7.840 4.854 ( 7.525 0.000 2.202) 7.840 4.910 ( -3.160 0.000 3.713) 4.875 4.910 ( 3.160 0.000 3.713) 4.875 4.983 ( -1.904 0.000 -1.368) 2.345 4.983 ( 1.904 0.000 -1.368) 2.345 5.072 ( -0.091 0.000 0.943) 0.948 5.072 ( 0.091 0.000 0.943) 0.948 5.162 ( -5.439 0.000 2.410) 5.949 5.162 ( 5.439 0.000 2.410) 5.949 5.322 ( -1.310 0.000 -1.419) 1.931 5.322 ( 1.310 0.000 -1.419) 1.931 5.841 ( -2.701 0.000 1.543) 3.111 5.841 ( 2.701 0.000 1.543) 3.111 5.843 ( -6.215 0.000 5.580) 8.353 5.843 ( 6.215 0.000 5.580) 8.353 6.030 ( -1.486 0.000 -7.266) 7.417 6.030 ( 1.486 0.000 -7.266) 7.417 6.106 ( -3.487 0.000 -8.022) 8.747 6.106 ( 3.487 0.000 -8.022) 8.747 6.181 ( -1.191 0.000 -2.195) 2.497 6.181 ( 1.191 0.000 -2.195) 2.497 6.272 ( -1.482 0.000 -3.140) 3.472 6.272 ( 1.482 0.000 -3.140) 3.472 6.343 ( -0.894 0.000 1.180) 1.481 6.343 ( 0.894 0.000 1.180) 1.481 6.476 ( -2.334 0.000 -1.949) 3.041 6.476 ( 2.334 0.000 -1.949) 3.041 6.606 ( -1.507 0.000 -0.673) 1.650 6.606 ( 1.507 0.000 -0.673) 1.650 6.734 ( -6.218 0.000 -6.298) 8.850 6.734 ( 6.218 0.000 -6.298) 8.850 6.777 ( -2.607 0.000 1.618) 3.069 6.777 ( 2.607 0.000 1.618) 3.069 6.852 ( -3.559 0.000 6.860) 7.729 6.852 ( 3.559 0.000 6.860) 7.729 7.154 ( -3.952 0.000 -5.601) 6.855 7.154 ( 3.952 0.000 -5.601) 6.855 7.228 ( -3.524 0.000 4.249) 5.520 7.228 ( 3.524 0.000 4.249) 5.520 7.406 ( -2.889 0.000 -3.616) 4.629 7.406 ( 2.889 0.000 -3.616) 4.629 7.481 ( -0.914 0.000 3.549) 3.664 7.481 ( 0.914 0.000 3.549) 3.664 7.540 ( -1.988 0.000 0.189) 1.997 7.540 ( 1.988 0.000 0.189) 1.997 7.593 ( -1.467 0.000 0.791) 1.667 7.593 ( 1.467 0.000 0.791) 1.667 7.761 ( -4.074 0.000 0.881) 4.168 7.761 ( 4.074 0.000 0.881) 4.168 7.798 ( -0.787 0.000 1.239) 1.468 7.798 ( 0.787 0.000 1.239) 1.468 7.798 ( -3.511 0.000 1.263) 3.731 7.798 ( 3.511 0.000 1.263) 3.731 7.909 ( -1.299 0.000 -2.225) 2.577 7.909 ( 1.299 0.000 -2.225) 2.577 8.048 ( -0.705 0.000 -2.513) 2.610 8.048 ( 0.705 0.000 -2.513) 2.610 8.087 ( -1.798 0.000 -2.706) 3.249 8.087 ( 1.798 0.000 -2.706) 3.249 8.451 ( -2.585 0.000 1.972) 3.251 8.451 ( 2.585 0.000 1.972) 3.251 8.584 ( -2.729 0.000 2.847) 3.944 8.584 ( 2.729 0.000 2.847) 3.944 8.747 ( -2.069 0.000 10.180) 10.388 8.747 ( 2.069 0.000 10.180) 10.388 8.794 ( -2.128 0.000 1.260) 2.473 8.794 ( 2.128 0.000 1.260) 2.473 9.603 ( -2.601 0.000 4.152) 4.899 9.603 ( 2.601 0.000 4.152) 4.899 9.676 ( -0.292 0.000 2.221) 2.240 9.676 ( 0.292 0.000 2.221) 2.240 9.738 ( -0.534 0.000 -1.574) 1.662 9.738 ( 0.534 0.000 -1.574) 1.662 10.194 ( -3.149 0.000 -5.419) 6.267 10.194 ( 3.149 0.000 -5.419) 6.267 12.438 ( -0.928 0.000 2.138) 2.331 12.438 ( 0.928 0.000 2.138) 2.331 12.503 ( -1.584 0.000 5.385) 5.614 12.503 ( 1.584 0.000 5.385) 5.614 12.564 ( -2.055 0.000 -0.433) 2.100 12.564 ( 2.055 0.000 -0.433) 2.100 12.960 ( -2.910 0.000 -5.144) 5.910 12.960 ( 2.910 0.000 -5.144) 5.910 13.059 ( -0.620 0.000 0.610) 0.869 13.059 ( 0.620 0.000 0.610) 0.869 13.133 ( -4.057 0.000 -1.044) 4.189 13.133 ( 4.057 0.000 -1.044) 4.189 13.195 ( -1.477 0.000 0.268) 1.501 13.195 ( 1.477 0.000 0.268) 1.501 13.292 ( -5.472 0.000 -2.797) 6.146 13.292 ( 5.472 0.000 -2.797) 6.146 15.264 ( -2.851 0.000 1.171) 3.082 15.264 ( 2.851 0.000 1.171) 3.082 15.309 ( -4.922 0.000 0.305) 4.931 15.309 ( 4.922 0.000 0.305) 4.931 15.385 ( -1.620 0.000 2.097) 2.650 15.385 ( 1.620 0.000 2.097) 2.650 15.742 ( -7.350 0.000 -9.472) 11.989 15.742 ( 7.350 0.000 -9.472) 11.989 16.230 ( -6.195 0.000 7.365) 9.624 16.230 ( 6.195 0.000 7.365) 9.624 16.308 ( -9.250 0.000 0.552) 9.267 16.308 ( 9.250 0.000 0.552) 9.267 16.432 ( -6.352 0.000 2.112) 6.694 16.432 ( 6.352 0.000 2.112) 6.694 16.718 ( -5.920 0.000 -2.849) 6.570 16.718 ( 5.920 0.000 -2.849) 6.570 22.355 ( -4.113 0.000 1.176) 4.278 22.355 ( 4.113 0.000 1.176) 4.278 22.481 ( -1.389 0.000 -2.345) 2.726 22.481 ( 1.389 0.000 -2.345) 2.726 22.715 ( -1.632 0.000 3.161) 3.557 22.715 ( 1.632 0.000 3.161) 3.557 23.021 ( -2.367 0.000 -4.581) 5.156 23.021 ( 2.367 0.000 -4.581) 5.156 23.143 ( -6.729 0.000 10.155) 12.182 23.143 ( 6.729 0.000 10.155) 12.182 23.326 ( -4.471 0.000 5.145) 6.817 23.326 ( 4.471 0.000 5.145) 6.817 23.856 ( -2.697 0.000 -4.361) 5.128 23.856 ( 2.697 0.000 -4.361) 5.128 24.062 ( -10.825 0.000 -9.617) 14.480 24.062 ( 10.825 0.000 -9.617) 14.480 24.679 ( -2.811 0.000 1.841) 3.360 24.679 ( 2.811 0.000 1.841) 3.360 24.704 ( -1.357 0.000 2.284) 2.657 24.704 ( 1.357 0.000 2.284) 2.657 24.856 ( -2.147 0.000 -0.154) 2.153 24.856 ( 2.147 0.000 -0.154) 2.153 24.895 ( -7.974 0.000 -0.646) 8.000 24.895 ( 7.974 0.000 -0.646) 8.000 25.046 ( -4.773 0.000 -0.650) 4.817 25.046 ( 4.773 0.000 -0.650) 4.817 25.066 ( -4.409 0.000 -1.897) 4.800 25.066 ( 4.409 0.000 -1.897) 4.800 25.378 ( -4.715 0.000 1.634) 4.990 25.378 ( 4.715 0.000 1.634) 4.990 25.406 ( -6.271 0.000 0.707) 6.311 25.406 ( 6.271 0.000 0.707) 6.311 ======================= Grid point 36 (16/30) ======================= q-point: ( 0.00 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 0.000 20.227 11.532) 23.284 0.822 ( 0.000 22.153 11.867) 25.131 1.227 ( 0.000 6.475 11.756) 13.422 1.260 ( 0.000 -3.593 15.625) 16.033 1.387 ( 0.000 -20.349 4.760) 20.898 1.563 ( 0.000 -4.307 -5.786) 7.213 1.678 ( 0.000 -1.427 -2.671) 3.028 1.794 ( 0.000 -9.419 -7.573) 12.086 1.943 ( 0.000 5.643 2.312) 6.098 2.052 ( 0.000 -3.401 -0.745) 3.482 2.165 ( 0.000 1.172 -5.976) 6.090 2.183 ( 0.000 -0.599 -11.784) 11.800 2.336 ( 0.000 4.217 -4.942) 6.497 2.351 ( 0.000 -1.508 1.978) 2.487 2.505 ( 0.000 -1.548 0.822) 1.753 2.506 ( 0.000 -3.333 2.293) 4.046 2.657 ( 0.000 6.562 -1.507) 6.733 2.678 ( 0.000 2.030 -3.826) 4.331 2.736 ( 0.000 0.155 3.224) 3.228 2.737 ( 0.000 1.145 3.014) 3.224 2.839 ( 0.000 9.186 4.991) 10.454 2.905 ( 0.000 -0.982 1.137) 1.502 2.943 ( 0.000 -3.243 3.855) 5.038 2.998 ( 0.000 8.029 3.128) 8.617 3.044 ( 0.000 1.003 -1.651) 1.932 3.082 ( 0.000 1.175 4.624) 4.771 3.221 ( 0.000 -15.631 -1.451) 15.699 3.250 ( 0.000 -3.252 7.159) 7.863 3.417 ( 0.000 2.109 0.340) 2.136 3.439 ( 0.000 -4.655 2.714) 5.389 3.517 ( 0.000 -6.037 -0.102) 6.038 3.576 ( 0.000 -3.950 -2.300) 4.571 3.587 ( 0.000 -3.016 -3.710) 4.781 3.640 ( 0.000 -4.745 0.664) 4.792 3.691 ( 0.000 6.079 -5.236) 8.024 3.735 ( 0.000 -2.761 -3.648) 4.576 3.762 ( 0.000 -0.813 -3.815) 3.901 3.765 ( 0.000 3.871 -6.603) 7.654 3.924 ( 0.000 2.036 -2.331) 3.095 3.929 ( 0.000 8.316 3.424) 8.993 3.939 ( 0.000 0.581 -0.821) 1.006 4.021 ( 0.000 2.968 2.093) 3.632 4.040 ( 0.000 -1.544 0.857) 1.766 4.102 ( 0.000 -2.422 1.019) 2.628 4.125 ( 0.000 1.546 -1.775) 2.354 4.187 ( 0.000 -2.886 0.363) 2.909 4.286 ( 0.000 7.059 -0.470) 7.074 4.321 ( 0.000 4.530 0.235) 4.536 4.416 ( 0.000 -1.693 -0.911) 1.923 4.428 ( 0.000 1.463 -1.900) 2.398 4.479 ( 0.000 0.186 -3.586) 3.591 4.507 ( 0.000 0.718 -1.652) 1.801 4.614 ( 0.000 5.033 -0.462) 5.054 4.736 ( 0.000 4.999 -3.159) 5.914 4.776 ( 0.000 -5.300 0.173) 5.303 4.870 ( 0.000 -8.778 -4.500) 9.864 4.925 ( 0.000 4.822 2.889) 5.621 5.082 ( 0.000 1.180 2.648) 2.898 5.091 ( 0.000 -6.235 0.592) 6.263 5.168 ( 0.000 -5.158 -1.666) 5.420 5.208 ( 0.000 -0.870 0.487) 0.997 5.240 ( 0.000 -1.524 4.067) 4.343 5.582 ( 0.000 1.263 -4.160) 4.347 5.620 ( 0.000 -2.463 -3.725) 4.466 5.686 ( 0.000 3.053 1.349) 3.338 5.819 ( 0.000 -5.419 1.368) 5.589 5.825 ( 0.000 5.917 -12.568) 13.892 5.894 ( 0.000 -2.579 -1.604) 3.037 5.919 ( 0.000 3.609 5.146) 6.285 6.048 ( 0.000 -6.218 -5.618) 8.380 6.050 ( 0.000 2.857 1.036) 3.039 6.089 ( 0.000 2.443 5.711) 6.212 6.134 ( 0.000 -2.454 0.805) 2.583 6.171 ( 0.000 -2.158 3.144) 3.813 6.230 ( 0.000 0.861 0.410) 0.954 6.247 ( 0.000 1.170 1.390) 1.817 6.269 ( 0.000 1.155 -2.666) 2.905 6.270 ( 0.000 -1.566 -0.611) 1.681 6.356 ( 0.000 3.248 0.340) 3.266 6.372 ( 0.000 2.239 2.169) 3.118 6.504 ( 0.000 -0.513 2.615) 2.665 6.521 ( 0.000 -0.610 7.520) 7.545 6.636 ( 0.000 6.834 0.216) 6.838 6.664 ( 0.000 6.895 -0.682) 6.928 6.821 ( 0.000 2.708 0.644) 2.783 6.861 ( 0.000 -3.259 3.829) 5.028 6.906 ( 0.000 -1.397 -2.477) 2.843 6.918 ( 0.000 2.815 -5.743) 6.396 6.936 ( 0.000 -4.387 -5.104) 6.731 6.955 ( 0.000 0.880 -4.324) 4.412 7.054 ( 0.000 5.369 5.955) 8.018 7.139 ( 0.000 -0.855 5.827) 5.889 7.254 ( 0.000 3.117 3.641) 4.793 7.345 ( 0.000 -1.227 -0.178) 1.240 7.353 ( 0.000 -2.147 -1.378) 2.551 7.393 ( 0.000 -3.307 -4.684) 5.734 7.484 ( 0.000 0.518 1.252) 1.355 7.512 ( 0.000 -2.016 -0.715) 2.139 7.587 ( 0.000 0.984 0.572) 1.138 7.601 ( 0.000 2.754 -4.151) 4.982 7.657 ( 0.000 0.598 0.729) 0.943 7.713 ( 0.000 -3.993 1.222) 4.176 7.742 ( 0.000 1.362 0.509) 1.454 7.850 ( 0.000 -3.039 -0.721) 3.123 7.863 ( 0.000 2.742 -3.252) 4.253 7.932 ( 0.000 -1.706 -0.428) 1.759 7.960 ( 0.000 -0.067 0.898) 0.901 8.020 ( 0.000 -1.113 -8.740) 8.811 8.080 ( 0.000 0.827 0.344) 0.895 8.116 ( 0.000 0.440 -5.817) 5.833 8.257 ( 0.000 5.863 -6.283) 8.593 8.358 ( 0.000 -0.988 -1.846) 2.094 8.461 ( 0.000 2.481 1.965) 3.165 8.537 ( 0.000 -3.728 -4.127) 5.561 8.801 ( 0.000 5.884 10.768) 12.271 8.834 ( 0.000 1.252 3.336) 3.564 8.884 ( 0.000 0.197 6.780) 6.783 8.890 ( 0.000 -2.342 0.911) 2.513 9.062 ( 0.000 2.472 5.032) 5.606 9.201 ( 0.000 -9.964 9.481) 13.754 9.501 ( 0.000 1.429 0.399) 1.483 9.505 ( 0.000 1.004 -3.289) 3.439 9.579 ( 0.000 0.723 -0.024) 0.724 9.616 ( 0.000 -2.339 0.333) 2.362 9.884 ( 0.000 13.543 -0.965) 13.577 10.151 ( 0.000 5.763 -12.533) 13.794 10.205 ( 0.000 -12.456 0.641) 12.473 10.394 ( 0.000 -16.884 -3.290) 17.202 12.376 ( 0.000 0.855 0.297) 0.905 12.384 ( 0.000 -0.189 -0.128) 0.228 12.415 ( 0.000 0.876 0.026) 0.876 12.449 ( 0.000 -1.437 -0.716) 1.606 12.607 ( 0.000 2.572 5.019) 5.639 12.634 ( 0.000 -0.486 7.218) 7.235 12.734 ( 0.000 7.857 0.342) 7.864 12.909 ( 0.000 -5.647 -1.595) 5.868 12.974 ( 0.000 0.574 1.650) 1.747 12.996 ( 0.000 -1.131 1.891) 2.203 13.110 ( 0.000 0.037 -2.448) 2.448 13.142 ( 0.000 -1.748 -4.044) 4.406 13.326 ( 0.000 1.737 5.593) 5.857 13.373 ( 0.000 -0.947 3.320) 3.452 13.494 ( 0.000 5.133 2.626) 5.766 13.581 ( 0.000 -2.232 -1.368) 2.618 15.105 ( 0.000 0.712 2.879) 2.966 15.160 ( 0.000 -2.859 -0.822) 2.974 15.290 ( 0.000 0.181 -1.209) 1.223 15.291 ( 0.000 0.112 -2.439) 2.442 15.384 ( 0.000 0.609 2.251) 2.332 15.409 ( 0.000 -1.844 2.418) 3.041 15.437 ( 0.000 0.024 0.628) 0.628 15.437 ( 0.000 -0.027 0.797) 0.798 16.129 ( 0.000 11.251 -10.300) 15.254 16.251 ( 0.000 6.250 -5.107) 8.071 16.335 ( 0.000 -7.761 -9.890) 12.572 16.410 ( 0.000 -6.301 -8.024) 10.203 17.035 ( 0.000 5.245 5.014) 7.255 17.067 ( 0.000 5.940 4.596) 7.511 17.156 ( 0.000 -5.359 3.288) 6.287 17.207 ( 0.000 -5.137 1.126) 5.259 22.425 ( 0.000 3.671 -5.151) 6.325 22.455 ( 0.000 -0.008 -1.157) 1.157 22.523 ( 0.000 6.569 -8.954) 11.105 22.573 ( 0.000 0.961 -4.102) 4.213 22.737 ( 0.000 0.668 6.895) 6.927 22.799 ( 0.000 -4.799 4.967) 6.907 23.106 ( 0.000 0.969 -4.508) 4.611 23.109 ( 0.000 2.391 -2.938) 3.788 23.327 ( 0.000 -0.771 2.391) 2.513 23.381 ( 0.000 -4.411 5.590) 7.121 23.621 ( 0.000 1.035 -3.022) 3.194 23.665 ( 0.000 -3.964 2.617) 4.750 23.752 ( 0.000 -1.044 4.568) 4.686 23.754 ( 0.000 -1.632 5.156) 5.408 24.116 ( 0.000 4.697 -6.803) 8.267 24.202 ( 0.000 -1.594 -9.816) 9.945 24.433 ( 0.000 0.175 1.206) 1.219 24.437 ( 0.000 -0.272 2.592) 2.607 24.497 ( 0.000 3.748 -2.288) 4.391 24.556 ( 0.000 -1.566 -2.212) 2.710 24.837 ( 0.000 0.895 1.879) 2.081 24.838 ( 0.000 0.555 0.755) 0.937 24.853 ( 0.000 1.213 1.450) 1.891 24.917 ( 0.000 -3.163 1.368) 3.446 24.968 ( 0.000 0.114 -0.664) 0.674 24.993 ( 0.000 -4.121 4.962) 6.450 25.046 ( 0.000 3.774 -0.531) 3.811 25.182 ( 0.000 -7.809 -0.808) 7.851 25.564 ( 0.000 5.962 1.020) 6.049 25.653 ( 0.000 -2.030 2.275) 3.049 25.657 ( 0.000 6.598 -3.723) 7.576 25.750 ( 0.000 -2.443 -1.087) 2.674 ======================= Grid point 37 (17/30) ======================= q-point: ( 0.12 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 11.191 16.700 11.094) 22.961 0.951 ( 11.785 17.967 9.662) 23.560 1.303 ( 5.843 -16.671 3.616) 18.032 1.337 ( 8.506 13.728 18.642) 24.664 1.437 ( 5.003 -16.792 3.836) 17.937 1.613 ( 5.321 -4.196 -4.842) 8.329 1.748 ( 6.852 -0.037 -3.253) 7.585 1.844 ( 4.486 -5.554 -7.324) 10.228 1.962 ( 1.849 4.582 2.429) 5.506 2.045 ( -0.482 -2.431 -0.126) 2.481 2.177 ( 1.405 2.560 -8.077) 8.588 2.221 ( 3.351 -2.737 -9.186) 10.154 2.326 ( -0.459 1.507 -2.476) 2.935 2.357 ( 0.420 -0.551 -1.313) 1.484 2.489 ( -0.888 -0.340 0.143) 0.962 2.531 ( 1.743 -2.190 2.281) 3.611 2.633 ( -2.953 4.578 -3.607) 6.534 2.664 ( -0.761 3.036 -0.592) 3.185 2.720 ( -2.181 0.956 2.950) 3.791 2.733 ( -0.340 0.564 1.707) 1.830 2.791 ( -3.352 6.764 5.058) 9.087 2.866 ( -3.437 3.123 3.476) 5.801 2.924 ( -2.649 -2.395 4.236) 5.541 2.965 ( -2.067 10.215 2.206) 10.653 3.070 ( 0.721 -2.712 -0.715) 2.896 3.121 ( 3.257 -2.082 1.314) 4.083 3.198 ( -0.793 -13.165 -0.172) 13.190 3.221 ( -2.803 -3.802 6.370) 7.930 3.396 ( -1.891 1.572 0.519) 2.514 3.421 ( -2.678 -5.435 2.830) 6.688 3.495 ( -4.005 -1.377 -2.562) 4.950 3.520 ( -4.151 -4.958 -0.138) 6.468 3.527 ( -6.044 -4.597 0.158) 7.595 3.603 ( -4.734 -5.634 -0.541) 7.378 3.664 ( -1.963 4.369 -2.172) 5.260 3.710 ( 0.446 2.852 -6.684) 7.280 3.755 ( 0.800 -2.286 -4.102) 4.763 3.811 ( 1.024 2.415 -5.552) 6.140 3.878 ( -1.793 3.480 0.678) 3.973 3.927 ( -1.890 3.425 1.531) 4.201 3.957 ( -1.186 -1.844 -2.783) 3.543 3.998 ( -0.564 4.385 3.566) 5.680 4.016 ( -0.343 -0.058 -1.234) 1.282 4.101 ( -0.760 -1.816 -0.782) 2.118 4.119 ( -1.101 1.761 -1.939) 2.841 4.176 ( -0.916 -2.430 3.491) 4.351 4.256 ( -2.488 6.534 0.041) 6.992 4.355 ( -2.080 -2.156 -1.353) 3.288 4.386 ( 3.729 5.693 1.262) 6.921 4.456 ( 1.171 2.742 -4.316) 5.245 4.506 ( 0.785 2.864 -3.288) 4.430 4.529 ( 3.125 -1.625 -1.144) 3.704 4.632 ( 2.187 2.563 0.409) 3.394 4.744 ( -0.983 0.182 -1.675) 1.950 4.772 ( 0.941 -1.534 1.203) 2.164 4.855 ( -0.619 -4.303 -1.857) 4.727 4.943 ( 1.268 2.236 0.849) 2.707 5.076 ( -1.578 -4.462 1.222) 4.888 5.082 ( -0.059 0.083 2.007) 2.010 5.147 ( -1.883 -4.988 -1.865) 5.648 5.211 ( 0.303 -0.660 -0.403) 0.830 5.236 ( -0.279 -1.883 3.624) 4.093 5.534 ( -3.701 0.434 -0.700) 3.792 5.609 ( -2.361 -5.137 -4.063) 6.962 5.657 ( -2.863 4.450 1.230) 5.432 5.782 ( -0.934 -0.766 -3.590) 3.788 5.859 ( 1.257 0.152 -5.191) 5.344 5.891 ( -0.296 -2.095 0.182) 2.123 5.936 ( 0.148 3.727 1.936) 4.203 6.017 ( 0.679 -1.092 0.246) 1.309 6.098 ( 0.793 -1.551 -5.375) 5.650 6.108 ( -0.137 -0.195 0.600) 0.646 6.138 ( 0.985 -0.161 1.101) 1.486 6.177 ( 3.023 -2.396 -0.177) 3.862 6.253 ( 1.673 2.322 -3.083) 4.206 6.265 ( 0.777 0.719 5.848) 5.943 6.267 ( 1.021 0.808 1.062) 1.680 6.302 ( 2.269 -0.646 -2.578) 3.495 6.372 ( 2.563 4.455 -3.092) 5.998 6.401 ( 2.743 3.410 2.041) 4.828 6.526 ( 0.734 -0.917 1.690) 2.058 6.544 ( 2.759 -1.197 7.561) 8.137 6.643 ( 1.778 6.361 -0.536) 6.626 6.711 ( 3.059 5.820 0.148) 6.577 6.837 ( -0.717 -0.404 4.693) 4.765 6.857 ( 1.972 -1.495 0.862) 2.620 6.886 ( -1.579 0.572 -4.464) 4.770 6.905 ( -0.782 1.546 -6.800) 7.017 6.949 ( 2.293 -2.054 -0.846) 3.192 6.993 ( 1.534 -2.482 -2.129) 3.612 7.064 ( 1.751 2.689 4.688) 5.681 7.161 ( 2.061 -2.243 3.569) 4.692 7.238 ( -0.984 2.162 3.339) 4.098 7.327 ( -1.644 -5.234 -0.038) 5.486 7.376 ( 2.215 2.075 -2.436) 3.892 7.407 ( 1.129 -2.164 -2.660) 3.610 7.485 ( -0.182 0.917 -0.396) 1.015 7.515 ( -0.111 -1.806 -1.539) 2.376 7.591 ( 0.270 1.273 -0.691) 1.474 7.614 ( 1.309 0.834 -0.237) 1.571 7.669 ( 1.337 2.095 -0.388) 2.516 7.703 ( -0.824 -1.261 2.754) 3.139 7.759 ( 1.230 -1.419 -1.472) 2.386 7.823 ( -1.846 2.368 -2.179) 3.710 7.869 ( 0.646 -3.061 -0.506) 3.170 7.921 ( -1.475 -3.110 -2.335) 4.160 7.962 ( 0.114 1.034 2.320) 2.543 7.998 ( -1.899 1.598 -8.175) 8.543 8.067 ( -1.521 0.450 -0.606) 1.699 8.099 ( -1.392 -0.738 -2.478) 2.937 8.235 ( -2.217 5.641 -5.398) 8.116 8.321 ( -3.030 0.783 -0.488) 3.167 8.481 ( 1.161 0.166 1.914) 2.244 8.535 ( -0.246 -4.163 -4.627) 6.229 8.774 ( -4.873 2.262 0.720) 5.421 8.784 ( -2.819 4.176 10.566) 11.706 8.833 ( -3.983 -0.205 3.745) 5.471 8.862 ( -3.503 -1.952 4.030) 5.685 9.010 ( -4.093 2.995 7.811) 9.314 9.143 ( -5.758 -8.697 11.550) 15.563 9.501 ( 1.199 2.328 -2.019) 3.306 9.552 ( 1.696 -1.646 -0.914) 2.534 9.597 ( 2.231 1.314 1.653) 3.072 9.641 ( 2.358 -1.372 -0.275) 2.742 9.893 ( 0.729 12.986 -1.117) 13.054 10.096 ( -5.883 1.855 -7.892) 10.016 10.150 ( -12.097 -2.149 0.575) 12.299 10.215 ( -3.357 -11.027 1.118) 11.581 12.384 ( 0.197 0.368 -0.043) 0.420 12.396 ( 1.111 -0.462 0.081) 1.206 12.427 ( 1.826 2.568 0.012) 3.151 12.489 ( 2.098 -2.057 -0.062) 2.938 12.624 ( -0.311 0.484 5.697) 5.726 12.643 ( 2.553 -1.006 1.599) 3.176 12.736 ( 0.369 6.494 0.728) 6.546 12.908 ( -0.197 -6.335 -1.465) 6.505 12.977 ( 0.596 0.449 1.413) 1.598 12.998 ( 0.296 -1.306 1.593) 2.081 13.109 ( -0.205 0.130 -2.374) 2.386 13.138 ( -0.292 -1.777 -3.954) 4.345 13.301 ( -2.350 1.809 4.819) 5.658 13.345 ( -2.592 -0.800 3.327) 4.293 13.467 ( -2.542 5.012 1.402) 5.792 13.550 ( -2.821 -2.082 -1.835) 3.957 15.120 ( 1.681 1.900 2.091) 3.288 15.190 ( 2.360 -2.657 -1.686) 3.933 15.262 ( -0.739 1.210 0.553) 1.522 15.287 ( 0.519 -0.725 -1.284) 1.563 15.401 ( 2.570 3.973 1.594) 4.994 15.434 ( -0.497 -0.035 0.712) 0.868 15.442 ( 0.999 0.605 1.922) 2.249 15.535 ( 7.862 -6.834 0.322) 10.422 16.132 ( 0.162 9.861 -8.958) 13.323 16.233 ( -1.513 6.136 -4.505) 7.761 16.326 ( -1.066 -7.177 -8.718) 11.343 16.398 ( -0.777 -6.355 -6.891) 9.406 16.930 ( -12.026 5.255 7.214) 14.976 16.980 ( -7.860 5.284 3.739) 10.183 17.021 ( -8.977 0.061 5.768) 10.671 17.139 ( -6.251 -5.023 0.778) 8.057 22.413 ( -0.972 5.558 -4.674) 7.326 22.468 ( 1.023 -0.118 -1.565) 1.873 22.511 ( -0.761 6.318 -7.421) 9.776 22.568 ( -0.532 1.182 -3.564) 3.792 22.727 ( -1.147 0.831 7.307) 7.443 22.787 ( -1.087 -4.516 4.864) 6.725 23.014 ( -9.556 -1.548 2.822) 10.084 23.040 ( -6.905 -1.694 -0.556) 7.132 23.264 ( -5.454 3.759 6.688) 9.413 23.319 ( -1.441 -1.564 2.074) 2.971 23.512 ( -4.910 3.036 7.844) 9.739 23.621 ( -4.201 -5.539 -1.261) 7.065 23.706 ( -0.099 0.433 -0.435) 0.622 23.732 ( -2.971 -2.955 2.974) 5.138 24.125 ( -1.116 6.048 -6.508) 8.954 24.230 ( 1.931 -2.691 -8.692) 9.302 24.463 ( 3.264 0.145 1.860) 3.760 24.478 ( 4.219 -0.859 1.495) 4.558 24.573 ( 6.229 5.175 -2.342) 8.430 24.678 ( 6.735 -3.372 -6.223) 9.771 24.830 ( -0.136 1.514 1.715) 2.291 24.845 ( 0.376 0.626 1.544) 1.708 24.861 ( 0.807 0.847 1.043) 1.568 24.924 ( 0.401 -2.154 -0.573) 2.265 24.974 ( -0.258 0.764 -1.587) 1.780 25.011 ( -1.676 0.946 0.835) 2.098 25.041 ( 3.182 -4.055 2.615) 5.780 25.145 ( -2.713 -7.202 0.959) 7.756 25.506 ( -5.292 5.945 1.688) 8.137 25.560 ( -6.860 3.557 0.797) 7.769 25.663 ( -1.212 0.746 -0.588) 1.540 25.715 ( -3.612 -2.016 -1.176) 4.300 ======================= Grid point 38 (18/30) ======================= q-point: ( 0.25 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( 17.791 10.071 7.339) 21.721 1.225 ( 15.166 11.429 7.238) 20.323 1.450 ( 9.267 -14.889 6.026) 18.543 1.532 ( 9.714 -3.704 5.014) 11.543 1.594 ( 11.298 0.889 4.601) 12.232 1.766 ( 9.617 -3.434 -5.571) 11.632 1.893 ( 5.835 2.101 -5.113) 8.038 1.963 ( 7.741 -1.934 -3.616) 8.760 2.011 ( 3.008 1.847 1.601) 3.876 2.039 ( -0.039 -0.800 0.562) 0.979 2.230 ( 4.005 1.397 -6.873) 8.077 2.288 ( 2.959 -3.793 -6.859) 8.378 2.329 ( 0.956 0.604 -1.359) 1.768 2.369 ( 0.759 -1.506 -5.047) 5.322 2.473 ( -0.730 3.229 -1.837) 3.786 2.541 ( -4.055 0.389 -1.691) 4.411 2.571 ( 0.087 1.245 -1.493) 1.946 2.634 ( -4.515 5.374 -0.179) 7.021 2.643 ( -2.504 2.012 2.308) 3.955 2.715 ( -2.419 4.396 4.197) 6.541 2.752 ( -0.971 -1.594 4.890) 5.234 2.822 ( -0.910 4.881 4.486) 6.692 2.850 ( -3.441 2.565 5.162) 6.713 2.915 ( -1.878 4.080 2.585) 5.182 3.030 ( -5.311 -7.422 2.383) 9.432 3.118 ( -6.065 -11.080 1.978) 12.785 3.179 ( 3.250 2.489 -1.470) 4.349 3.260 ( 0.116 -2.004 1.608) 2.572 3.310 ( -6.131 -1.312 -3.945) 7.407 3.328 ( -8.423 -2.216 1.855) 8.905 3.360 ( -2.957 -6.717 5.065) 8.917 3.401 ( -5.793 -0.642 0.052) 5.829 3.433 ( -5.660 -5.597 0.969) 8.019 3.484 ( -6.255 -2.769 0.581) 6.865 3.653 ( 0.627 5.031 -3.219) 6.005 3.726 ( 1.406 -0.777 -4.788) 5.050 3.778 ( 1.202 -1.650 -2.299) 3.075 3.822 ( 0.149 -0.110 -4.394) 4.398 3.846 ( -3.651 4.334 1.848) 5.960 3.866 ( 0.244 4.830 -0.940) 4.927 3.948 ( -1.501 -3.753 -5.075) 6.488 3.986 ( -1.048 0.648 -0.032) 1.233 4.013 ( -0.617 0.480 -2.886) 2.990 4.068 ( -1.656 0.933 0.227) 1.914 4.084 ( -1.744 2.277 0.922) 3.012 4.168 ( -0.096 -2.312 2.756) 3.599 4.194 ( -3.678 4.121 1.261) 5.665 4.286 ( -4.324 -3.617 -0.569) 5.666 4.448 ( 0.124 4.970 -1.342) 5.150 4.511 ( 5.322 4.080 -0.849) 6.759 4.526 ( 1.252 6.332 -2.284) 6.847 4.594 ( 3.665 -0.890 1.832) 4.193 4.684 ( -0.387 0.888 -0.052) 0.970 4.720 ( 3.011 -4.172 0.341) 5.156 4.812 ( 2.407 0.912 3.066) 4.003 4.865 ( 1.447 -2.676 0.377) 3.066 4.962 ( 0.524 0.526 -1.511) 1.684 5.037 ( -2.107 -1.563 1.325) 2.939 5.073 ( -1.231 -1.897 0.534) 2.324 5.098 ( -2.978 -3.435 -1.647) 4.835 5.213 ( -0.059 1.338 -0.002) 1.339 5.238 ( 0.476 -2.985 0.957) 3.170 5.452 ( -4.728 0.114 3.569) 5.925 5.528 ( -5.552 -4.190 -1.561) 7.129 5.596 ( -2.075 3.040 1.401) 3.938 5.769 ( -0.919 -6.981 -2.735) 7.554 5.860 ( -1.823 0.652 -0.345) 1.967 5.883 ( 0.268 0.377 -0.447) 0.644 5.940 ( 1.264 2.626 -2.857) 4.082 6.028 ( -0.083 -3.188 -3.152) 4.484 6.109 ( 1.577 2.128 -1.571) 3.079 6.160 ( 2.205 -1.599 -3.566) 4.487 6.174 ( 3.121 1.965 -1.182) 3.873 6.203 ( 1.124 0.357 -0.287) 1.214 6.266 ( 0.491 3.323 -4.109) 5.307 6.285 ( 0.650 2.447 -1.088) 2.755 6.300 ( 2.207 1.211 0.352) 2.542 6.371 ( 3.660 -3.275 1.535) 5.145 6.445 ( 2.748 5.460 1.614) 6.322 6.469 ( 4.327 4.369 0.559) 6.174 6.542 ( 2.338 -0.795 -1.381) 2.829 6.585 ( 0.466 -0.114 0.740) 0.882 6.678 ( 1.096 0.780 -1.049) 1.706 6.752 ( 0.830 10.036 -1.208) 10.142 6.812 ( -1.380 -0.112 3.782) 4.028 6.854 ( -0.047 -0.922 1.424) 1.697 6.910 ( 0.911 2.816 -4.683) 5.540 6.926 ( 1.413 -1.558 -3.662) 4.223 6.997 ( 4.099 -1.817 2.594) 5.180 7.013 ( 1.287 -3.785 0.862) 4.090 7.127 ( 3.637 -1.596 0.405) 3.992 7.211 ( 2.699 -4.762 0.153) 5.475 7.237 ( 1.245 -2.211 3.694) 4.481 7.298 ( -1.066 -3.971 0.253) 4.119 7.413 ( 0.430 1.281 -1.803) 2.253 7.435 ( 2.064 -0.188 -1.841) 2.772 7.471 ( -0.327 0.716 -1.844) 2.005 7.511 ( -0.538 -3.408 0.447) 3.479 7.589 ( -0.447 2.520 -0.417) 2.593 7.640 ( 1.077 -0.468 3.129) 3.342 7.684 ( -1.087 1.389 2.344) 2.934 7.705 ( 1.654 1.982 -1.270) 2.877 7.770 ( -0.494 -0.410 -4.190) 4.239 7.806 ( 0.235 -1.194 -0.581) 1.348 7.871 ( -1.264 -2.045 0.035) 2.405 7.895 ( -0.172 -1.890 -2.984) 3.536 7.961 ( 0.015 0.628 2.597) 2.672 7.962 ( -1.410 2.655 -5.531) 6.295 8.024 ( -2.237 1.136 -1.428) 2.886 8.073 ( -1.332 -1.871 0.398) 2.331 8.180 ( -3.027 4.796 -3.121) 6.473 8.253 ( -3.876 0.963 0.482) 4.023 8.492 ( 0.026 -1.427 2.134) 2.567 8.513 ( -2.234 -3.456 -3.183) 5.203 8.662 ( -5.137 1.799 1.191) 5.572 8.697 ( -5.990 -0.131 3.382) 6.880 8.763 ( -2.600 0.898 6.114) 6.705 8.791 ( -2.892 -0.522 7.851) 8.383 8.930 ( -4.163 2.027 7.544) 8.851 8.997 ( -8.273 -3.258 10.791) 13.982 9.530 ( 1.601 1.482 -0.964) 2.386 9.573 ( 0.970 -2.408 0.983) 2.776 9.634 ( 0.958 1.284 2.961) 3.366 9.684 ( 0.769 -1.859 1.435) 2.472 9.886 ( -2.475 10.269 -0.279) 10.567 9.937 ( -2.372 9.991 0.519) 10.282 10.054 ( -1.062 -3.319 -7.051) 7.865 10.188 ( -1.296 -9.788 -1.472) 9.983 12.392 ( 0.741 0.555 0.749) 1.191 12.411 ( 0.697 -1.049 0.713) 1.447 12.477 ( 2.331 2.261 0.795) 3.344 12.507 ( 0.045 -0.358 2.390) 2.417 12.611 ( -0.559 2.524 4.218) 4.948 12.685 ( 0.949 2.017 -1.813) 2.873 12.757 ( 1.859 -1.341 -0.346) 2.318 12.897 ( -0.982 -7.658 -1.435) 7.852 13.000 ( 1.616 0.240 0.792) 1.815 13.022 ( 2.359 -1.391 0.379) 2.764 13.102 ( -0.436 0.741 -1.701) 1.906 13.133 ( -0.204 -1.696 -3.422) 3.825 13.246 ( -2.854 2.110 2.726) 4.475 13.287 ( -2.999 -0.814 2.513) 3.996 13.403 ( -3.798 4.880 -0.617) 6.214 13.481 ( -4.133 -1.809 -2.693) 5.255 15.172 ( 3.399 3.262 0.717) 4.765 15.222 ( 1.453 1.315 -0.834) 2.130 15.276 ( 1.432 0.119 0.593) 1.554 15.345 ( 4.785 -4.075 -0.501) 6.305 15.413 ( -1.303 0.596 1.416) 2.014 15.423 ( 0.575 0.273 0.854) 1.066 15.494 ( 2.997 6.155 1.315) 6.971 15.670 ( 5.403 -8.708 -1.580) 10.369 16.129 ( -0.342 6.285 -4.560) 7.772 16.208 ( -0.786 5.077 -2.971) 5.935 16.298 ( -1.117 -4.619 -5.171) 7.023 16.395 ( 0.327 -6.713 -3.799) 7.721 16.674 ( -11.899 7.621 8.364) 16.421 16.794 ( -9.930 -1.043 3.377) 10.540 16.846 ( -9.554 4.874 1.572) 10.840 16.981 ( -9.223 -4.972 0.318) 10.482 22.395 ( -0.583 8.496 -2.744) 8.947 22.484 ( 0.671 2.069 -1.648) 2.728 22.514 ( 1.076 2.998 -4.803) 5.763 22.551 ( -1.337 2.693 -1.940) 3.578 22.687 ( -2.575 0.031 6.743) 7.218 22.758 ( -2.202 -4.550 4.806) 6.975 22.850 ( -5.183 -5.248 6.419) 9.778 22.903 ( -6.135 -8.587 0.992) 10.600 23.215 ( -0.880 4.895 3.454) 6.056 23.286 ( -1.629 -1.190 2.522) 3.229 23.431 ( -3.921 2.730 7.405) 8.813 23.523 ( -5.329 -5.114 3.211) 8.054 23.732 ( 3.420 0.447 -2.820) 4.456 23.740 ( 3.032 -0.130 -2.672) 4.044 24.079 ( -3.189 7.882 -5.792) 10.287 24.240 ( -1.317 -5.693 -8.949) 10.688 24.547 ( 4.903 0.962 1.434) 5.198 24.581 ( 5.838 -1.658 0.648) 6.104 24.680 ( 4.274 5.051 -2.757) 7.168 24.757 ( 1.898 -1.043 -3.016) 3.713 24.837 ( 0.435 2.179 2.327) 3.218 24.852 ( -0.988 1.722 0.253) 2.002 24.864 ( -1.692 1.584 -0.107) 2.320 24.899 ( 1.289 0.719 0.983) 1.773 24.959 ( -3.976 -3.274 -1.596) 5.392 24.993 ( 1.248 -5.962 0.386) 6.103 25.102 ( 3.366 -0.986 -1.549) 3.834 25.138 ( 1.381 -3.888 -0.001) 4.126 25.381 ( -6.656 5.101 3.665) 9.152 25.423 ( -6.453 2.342 3.202) 7.575 25.608 ( -4.421 -0.236 -1.090) 4.560 25.622 ( -5.260 -0.809 -0.926) 5.402 ======================= Grid point 39 (19/30) ======================= q-point: ( 0.38 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 14.287 7.756 3.887) 16.715 1.524 ( 15.471 5.007 4.599) 16.898 1.639 ( 8.374 -3.956 4.392) 10.250 1.721 ( 9.860 -8.463 2.154) 13.171 1.817 ( 9.557 2.877 1.459) 10.087 1.918 ( 2.683 -0.184 -2.768) 3.859 1.988 ( 4.821 1.416 -4.316) 6.624 2.042 ( 2.102 0.903 -3.526) 4.203 2.063 ( 1.384 -4.822 -1.804) 5.331 2.094 ( 4.806 -2.705 -2.270) 5.964 2.288 ( -1.431 1.460 -3.900) 4.403 2.308 ( -3.128 1.897 -3.925) 5.366 2.370 ( 5.736 -1.824 -0.569) 6.046 2.379 ( 0.127 -1.030 -4.914) 5.022 2.455 ( 0.779 0.300 -4.483) 4.560 2.492 ( -2.288 -1.598 -3.504) 4.480 2.537 ( 0.019 4.947 0.952) 5.038 2.557 ( -4.805 3.711 0.955) 6.146 2.622 ( -1.761 -2.770 3.584) 4.860 2.670 ( 0.844 8.784 3.283) 9.416 2.700 ( -3.618 -3.358 2.199) 5.403 2.803 ( 1.286 4.359 7.767) 8.999 2.853 ( -0.124 2.906 3.384) 4.462 2.911 ( -0.081 -2.355 0.678) 2.452 2.929 ( -2.427 0.634 7.040) 7.474 2.985 ( -6.573 -7.253 1.242) 9.867 3.092 ( -9.470 -2.231 4.194) 10.594 3.124 ( -7.319 -1.335 1.728) 7.637 3.176 ( -6.314 -3.336 -1.374) 7.272 3.254 ( -6.664 -2.543 -1.807) 7.358 3.261 ( -2.419 1.251 -4.130) 4.947 3.332 ( -7.025 -2.045 0.189) 7.319 3.434 ( 5.387 -3.027 3.518) 7.110 3.470 ( 7.852 -4.837 0.976) 9.274 3.683 ( 1.463 5.180 -3.429) 6.382 3.726 ( -3.487 1.867 -1.276) 4.155 3.745 ( -4.331 0.601 0.554) 4.407 3.809 ( 2.825 2.687 -4.055) 5.625 3.851 ( -1.326 1.947 -2.164) 3.199 3.886 ( 2.012 4.321 -1.735) 5.073 3.911 ( -1.253 -3.036 -5.698) 6.577 3.946 ( 0.068 -1.766 -2.353) 2.943 4.000 ( -0.377 0.591 -1.843) 1.972 4.045 ( -2.769 2.528 0.975) 3.874 4.079 ( 1.561 -0.869 1.430) 2.288 4.117 ( -3.376 0.232 1.176) 3.582 4.161 ( -1.003 -3.564 0.738) 3.775 4.189 ( -5.284 -5.520 -2.341) 7.992 4.456 ( 1.276 6.628 3.245) 7.489 4.527 ( -0.915 9.101 2.542) 9.494 4.589 ( 2.382 -0.755 -0.333) 2.521 4.660 ( -0.511 0.855 1.814) 2.070 4.705 ( 6.429 0.886 2.460) 6.940 4.806 ( 4.114 -6.269 -1.891) 7.733 4.854 ( 1.847 -0.099 3.881) 4.300 4.896 ( 0.683 -2.905 1.163) 3.203 4.958 ( -0.741 -0.649 -1.923) 2.161 4.996 ( -2.108 -0.814 1.540) 2.735 5.017 ( -3.305 -0.667 -0.855) 3.478 5.049 ( -2.497 -2.110 0.297) 3.283 5.215 ( 0.497 2.332 1.365) 2.747 5.255 ( 1.455 -0.181 -1.742) 2.277 5.355 ( -4.525 1.043 2.313) 5.188 5.418 ( -4.982 -0.394 0.758) 5.055 5.609 ( 3.204 -0.620 2.808) 4.305 5.758 ( 0.519 -9.862 -1.470) 9.984 5.804 ( -4.012 -0.464 2.125) 4.563 5.876 ( -2.147 -4.280 0.778) 4.852 5.977 ( 2.473 3.908 -4.225) 6.264 6.035 ( 1.758 -0.469 -7.137) 7.365 6.119 ( -1.112 2.085 -4.210) 4.828 6.165 ( -1.336 -0.486 -4.317) 4.545 6.227 ( 2.242 2.340 -0.770) 3.331 6.248 ( 2.912 -0.250 -2.273) 3.702 6.290 ( -0.095 3.885 -0.390) 3.906 6.317 ( 3.407 6.076 -2.288) 7.332 6.348 ( 2.887 3.089 -1.539) 4.499 6.410 ( 0.270 -3.168 2.619) 4.119 6.474 ( 1.280 2.731 4.753) 5.629 6.505 ( -1.685 0.765 -1.926) 2.671 6.594 ( 3.174 0.909 -2.097) 3.911 6.637 ( 4.749 0.976 -4.298) 6.479 6.680 ( -0.948 -0.948 -0.620) 1.477 6.754 ( -0.905 5.934 -2.074) 6.351 6.787 ( -0.265 4.578 -3.155) 5.566 6.858 ( -1.061 1.243 0.409) 1.684 6.904 ( -0.410 0.612 0.228) 0.771 6.930 ( -0.500 4.158 0.617) 4.234 7.046 ( 2.368 -2.546 -2.869) 4.508 7.095 ( 3.288 -3.759 -0.853) 5.066 7.180 ( 2.582 -1.824 1.923) 3.700 7.262 ( 2.380 -3.446 2.481) 4.868 7.278 ( 1.887 -11.462 0.028) 11.616 7.294 ( 0.652 -0.327 -0.067) 0.732 7.397 ( -0.894 -2.024 3.517) 4.155 7.456 ( -2.130 -4.157 -5.279) 7.049 7.494 ( 2.910 1.586 0.707) 3.388 7.508 ( 1.467 -0.423 4.025) 4.304 7.577 ( -0.734 2.806 1.360) 3.204 7.647 ( -2.427 -0.834 0.542) 2.623 7.665 ( 1.161 0.531 2.176) 2.523 7.713 ( -0.691 -0.135 -0.274) 0.756 7.748 ( -1.316 -1.097 -2.491) 3.024 7.795 ( -1.909 -2.798 -2.046) 3.957 7.863 ( 1.183 1.550 1.445) 2.427 7.902 ( 0.510 1.562 -0.836) 1.844 7.946 ( -0.346 -0.113 -1.153) 1.209 7.967 ( 0.145 1.842 -0.545) 1.927 8.006 ( 0.719 0.190 -2.234) 2.355 8.053 ( -0.185 -0.395 -0.821) 0.930 8.123 ( -2.901 3.025 -1.582) 4.481 8.173 ( -4.147 0.321 -0.148) 4.162 8.462 ( -1.365 0.692 -0.025) 1.531 8.502 ( 0.696 -2.362 2.378) 3.423 8.564 ( -5.015 1.258 3.095) 6.026 8.601 ( -3.630 -2.126 1.304) 4.404 8.736 ( -0.122 0.564 6.528) 6.554 8.758 ( -0.284 -0.836 6.182) 6.245 8.843 ( -5.060 0.560 6.984) 8.642 8.854 ( -5.270 -0.049 6.246) 8.172 9.564 ( 1.910 0.700 0.975) 2.256 9.593 ( 1.039 -2.033 2.730) 3.559 9.634 ( -0.736 0.122 3.261) 3.345 9.658 ( -2.479 -1.262 3.724) 4.648 9.880 ( 1.567 9.609 -2.571) 10.070 9.928 ( -0.238 10.647 -2.296) 10.895 10.069 ( 2.018 -5.500 -5.734) 8.197 10.157 ( -1.887 -7.907 -3.436) 8.826 12.414 ( 1.547 0.442 1.950) 2.528 12.429 ( 1.152 -0.711 1.923) 2.351 12.485 ( -1.111 0.118 3.546) 3.718 12.500 ( -1.174 -1.065 3.507) 3.849 12.622 ( 1.722 6.050 0.624) 6.322 12.685 ( -0.762 6.002 -0.576) 6.078 12.798 ( 2.084 -6.910 -2.157) 7.533 12.871 ( -1.637 -8.193 -1.968) 8.583 13.035 ( 1.701 0.809 0.324) 1.911 13.076 ( 2.471 -1.931 -0.415) 3.163 13.094 ( -0.426 0.953 0.116) 1.051 13.132 ( 0.050 -1.333 -2.265) 2.628 13.213 ( -0.122 1.905 0.099) 1.911 13.246 ( -0.320 -0.216 -0.307) 0.493 13.323 ( -4.245 4.518 -1.754) 6.443 13.392 ( -4.879 -1.335 -3.211) 5.992 15.232 ( 2.487 2.262 0.631) 3.420 15.270 ( 3.220 1.439 0.107) 3.528 15.303 ( 0.539 1.592 2.282) 2.834 15.372 ( -1.505 -2.145 3.444) 4.327 15.398 ( 0.867 3.165 -0.737) 3.364 15.511 ( 6.293 -3.166 -4.404) 8.308 15.518 ( -0.067 6.300 -0.591) 6.328 15.722 ( -0.570 -8.564 -4.890) 9.878 16.143 ( 2.376 3.029 1.427) 4.106 16.211 ( 1.543 1.361 1.609) 2.612 16.293 ( -0.310 -2.230 0.127) 2.255 16.389 ( -1.908 -6.317 2.267) 6.977 16.495 ( -5.608 8.410 4.163) 10.932 16.643 ( -4.730 -1.191 -2.158) 5.334 16.659 ( -8.257 4.393 -0.940) 9.400 16.803 ( -8.496 -5.075 -0.917) 9.939 22.403 ( 1.486 8.449 -0.454) 8.590 22.499 ( -0.170 2.907 -0.822) 3.026 22.515 ( -1.343 5.235 -0.948) 5.487 22.535 ( 0.602 2.909 -3.556) 4.633 22.648 ( -0.994 -2.670 4.241) 5.109 22.701 ( -2.888 -3.879 3.890) 6.207 22.796 ( -1.281 -9.266 2.463) 9.673 22.817 ( -2.770 -12.018 1.044) 12.377 23.220 ( 1.515 4.947 4.009) 6.545 23.276 ( 0.990 -0.381 4.572) 4.693 23.351 ( -4.201 3.656 7.030) 8.969 23.418 ( -5.235 -2.159 5.137) 7.646 23.818 ( 4.691 1.359 -4.726) 6.796 23.848 ( 7.842 -0.985 -6.029) 9.940 24.006 ( -4.272 7.169 -5.938) 10.242 24.168 ( -6.100 -6.158 -9.265) 12.687 24.636 ( 3.903 1.646 0.957) 4.342 24.688 ( 4.451 -2.615 0.688) 5.208 24.742 ( 2.089 4.630 -0.688) 5.126 24.771 ( -3.028 3.180 1.744) 4.725 24.782 ( 0.766 3.434 0.655) 3.579 24.846 ( -2.979 -3.293 0.680) 4.492 24.872 ( 1.855 1.538 0.017) 2.410 24.900 ( 0.412 -3.803 -1.192) 4.006 24.957 ( 3.981 -0.788 0.033) 4.058 25.007 ( -0.140 -5.475 0.436) 5.494 25.118 ( -4.555 1.385 -3.091) 5.676 25.139 ( -1.295 -0.277 -4.397) 4.592 25.318 ( 1.808 1.694 4.473) 5.113 25.340 ( -0.649 0.425 4.887) 4.948 25.500 ( -5.877 0.722 -0.655) 5.957 25.519 ( -5.654 -0.676 -0.536) 5.720 ======================= Grid point 40 (20/30) ======================= q-point: (-0.50 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( -4.259 6.235 3.013) 8.130 1.669 ( 4.260 6.235 3.013) 8.130 1.792 ( -7.508 -0.633 2.117) 7.827 1.792 ( 7.508 -0.633 2.117) 7.827 1.923 ( -0.786 -0.398 -0.952) 1.298 1.923 ( 0.786 -0.398 -0.952) 1.298 2.031 ( -1.603 -6.701 -2.847) 7.455 2.031 ( 1.603 -6.701 -2.847) 7.455 2.154 ( -7.396 2.674 -3.744) 8.710 2.154 ( 7.396 2.674 -3.744) 8.710 2.219 ( -6.653 -2.145 -3.675) 7.897 2.219 ( 6.653 -2.145 -3.675) 7.897 2.410 ( -3.340 4.881 0.720) 5.958 2.410 ( 3.340 4.881 0.720) 5.958 2.487 ( -3.446 -1.959 -1.212) 4.145 2.487 ( 3.446 -1.959 -1.212) 4.145 2.533 ( -2.829 0.497 -0.990) 3.038 2.533 ( 2.829 0.497 -0.990) 3.038 2.592 ( -3.125 -2.994 -0.658) 4.378 2.592 ( 3.125 -2.994 -0.658) 4.378 2.782 ( -5.836 3.633 4.092) 8.000 2.782 ( 5.836 3.633 4.092) 8.000 2.859 ( -3.984 -0.508 5.752) 7.015 2.859 ( 3.984 -0.508 5.752) 7.015 2.918 ( -0.916 1.009 3.020) 3.314 2.918 ( 0.917 1.009 3.020) 3.314 3.028 ( -1.858 -5.203 4.391) 7.057 3.028 ( 1.858 -5.203 4.391) 7.057 3.132 ( -3.776 3.813 -1.898) 5.692 3.132 ( 3.776 3.813 -1.898) 5.692 3.243 ( -1.962 -4.912 -3.325) 6.248 3.243 ( 1.962 -4.912 -3.325) 6.248 3.583 ( -7.822 0.310 1.959) 8.070 3.583 ( 7.822 0.310 1.959) 8.070 3.623 ( -6.643 -1.602 0.335) 6.842 3.623 ( 6.643 -1.602 0.335) 6.842 3.766 ( -4.171 5.733 -4.368) 8.327 3.766 ( 4.171 5.733 -4.368) 8.327 3.885 ( -1.644 -1.739 -5.136) 5.667 3.885 ( 1.645 -1.739 -5.136) 5.667 3.937 ( -2.919 4.422 -1.379) 5.475 3.937 ( 2.919 4.422 -1.379) 5.475 4.015 ( -0.367 1.186 0.168) 1.253 4.015 ( 0.367 1.186 0.168) 1.253 4.077 ( -2.032 -3.251 0.589) 3.878 4.077 ( 2.032 -3.251 0.589) 3.878 4.138 ( -0.970 -5.536 -1.123) 5.731 4.138 ( 0.970 -5.536 -1.123) 5.731 4.494 ( -2.185 7.773 4.709) 9.347 4.494 ( 2.185 7.773 4.709) 9.347 4.632 ( -2.094 -0.411 2.245) 3.098 4.632 ( 2.094 -0.411 2.245) 3.098 4.828 ( -5.217 -1.408 0.457) 5.422 4.828 ( 5.217 -1.408 0.457) 5.422 4.873 ( -1.242 -3.683 -0.999) 4.013 4.873 ( 1.242 -3.683 -0.999) 4.013 4.960 ( -1.539 -0.356 1.548) 2.212 4.960 ( 1.539 -0.356 1.548) 2.212 5.002 ( -1.867 -1.765 1.207) 2.839 5.002 ( 1.867 -1.765 1.207) 2.839 5.247 ( -2.564 4.913 0.807) 5.600 5.247 ( 2.564 4.913 0.807) 5.600 5.338 ( -3.045 -1.217 -0.524) 3.320 5.338 ( 3.045 -1.217 -0.524) 3.320 5.701 ( -5.497 -1.132 2.880) 6.308 5.701 ( 5.497 -1.132 2.880) 6.308 5.808 ( -3.657 -8.725 0.699) 9.486 5.808 ( 3.657 -8.725 0.699) 9.486 6.038 ( -2.913 5.582 -4.673) 7.841 6.038 ( 2.913 5.582 -4.673) 7.841 6.121 ( -2.580 -2.405 -8.173) 8.901 6.121 ( 2.580 -2.405 -8.173) 8.901 6.263 ( -2.037 3.937 -0.852) 4.514 6.263 ( 2.037 3.937 -0.852) 4.514 6.324 ( -3.157 0.738 0.723) 3.322 6.324 ( 3.157 0.738 0.723) 3.322 6.394 ( -1.774 5.116 0.350) 5.426 6.394 ( 1.774 5.116 0.350) 5.426 6.489 ( -0.793 -1.407 -0.143) 1.621 6.489 ( 0.793 -1.407 -0.143) 1.621 6.645 ( -2.175 2.131 -1.977) 3.630 6.645 ( 2.175 2.131 -1.977) 3.630 6.716 ( -2.919 -1.883 -3.082) 4.644 6.716 ( 2.919 -1.883 -3.082) 4.644 6.813 ( -2.449 6.554 -3.522) 7.833 6.813 ( 2.449 6.554 -3.522) 7.833 6.913 ( -0.898 2.498 1.937) 3.286 6.913 ( 0.898 2.498 1.937) 3.286 7.093 ( -2.090 -1.477 -3.608) 4.423 7.093 ( 2.090 -1.477 -3.608) 4.423 7.252 ( -3.209 -5.531 3.543) 7.311 7.252 ( 3.209 -5.531 3.543) 7.311 7.306 ( -0.318 -2.526 -0.363) 2.572 7.306 ( 0.318 -2.526 -0.363) 2.572 7.404 ( -1.986 -5.696 1.554) 6.229 7.404 ( 1.986 -5.696 1.554) 6.229 7.535 ( -1.137 2.365 3.326) 4.236 7.535 ( 1.137 2.365 3.326) 4.236 7.586 ( -3.046 -1.516 -0.406) 3.427 7.586 ( 3.046 -1.516 -0.406) 3.427 7.691 ( -1.489 -0.048 0.348) 1.530 7.691 ( 1.489 -0.048 0.348) 1.530 7.752 ( -1.906 -2.377 -0.928) 3.185 7.752 ( 1.906 -2.377 -0.928) 3.185 7.894 ( -1.385 3.162 1.618) 3.812 7.894 ( 1.385 3.162 1.618) 3.812 7.955 ( -1.126 -0.907 -1.822) 2.326 7.955 ( 1.126 -0.907 -1.822) 2.326 8.044 ( -2.452 2.968 -1.214) 4.037 8.044 ( 2.452 2.968 -1.214) 4.037 8.102 ( -2.461 -0.505 -2.027) 3.228 8.102 ( 2.461 -0.505 -2.027) 3.228 8.476 ( -2.633 2.169 1.753) 3.835 8.476 ( 2.633 2.169 1.753) 3.835 8.541 ( -2.357 -3.023 2.488) 4.570 8.541 ( 2.357 -3.023 2.488) 4.570 8.759 ( -2.669 0.895 7.178) 7.711 8.759 ( 2.669 0.895 7.178) 7.711 8.782 ( -2.538 -0.931 4.187) 4.984 8.782 ( 2.538 -0.931 4.187) 4.984 9.603 ( -1.657 0.152 3.516) 3.890 9.603 ( 1.657 0.152 3.516) 3.890 9.619 ( -0.750 -1.475 2.521) 3.015 9.619 ( 0.750 -1.475 2.521) 3.015 9.913 ( -1.343 9.987 -2.836) 10.469 9.913 ( 1.343 9.987 -2.836) 10.469 10.115 ( -2.393 -6.659 -4.879) 8.594 10.115 ( 2.393 -6.659 -4.879) 8.594 12.445 ( -0.873 0.646 2.698) 2.908 12.445 ( 0.873 0.646 2.698) 2.908 12.469 ( -0.989 -1.483 3.814) 4.210 12.469 ( 0.989 -1.483 3.814) 4.210 12.659 ( -1.774 6.584 -0.183) 6.821 12.659 ( 1.774 6.584 -0.183) 6.821 12.836 ( -1.857 -8.149 -2.466) 8.714 12.836 ( 1.857 -8.149 -2.466) 8.714 13.066 ( -1.554 1.597 0.646) 2.321 13.066 ( 1.554 1.597 0.646) 2.321 13.121 ( -1.445 -2.803 -0.663) 3.223 13.121 ( 1.445 -2.803 -0.663) 3.223 13.241 ( -2.998 3.912 -1.712) 5.217 13.241 ( 2.998 3.912 -1.712) 5.217 13.299 ( -4.155 -0.714 -2.923) 5.130 13.299 ( 4.155 -0.714 -2.923) 5.130 15.279 ( -2.248 1.997 1.735) 3.471 15.279 ( 2.248 1.997 1.735) 3.471 15.329 ( -2.603 -1.527 2.019) 3.631 15.329 ( 2.603 -1.527 2.019) 3.631 15.459 ( -4.125 7.800 -1.485) 8.947 15.459 ( 4.125 7.800 -1.485) 8.947 15.651 ( -6.112 -7.312 -6.107) 11.319 15.651 ( 6.112 -7.312 -6.107) 11.319 16.215 ( -3.855 1.759 5.609) 7.030 16.215 ( 3.855 1.759 5.609) 7.030 16.306 ( -4.662 -4.629 4.253) 7.826 16.306 ( 4.662 -4.629 4.253) 7.826 16.504 ( -5.495 7.996 -1.857) 9.879 16.504 ( 5.495 7.996 -1.857) 9.879 16.667 ( -4.868 -4.859 -3.157) 7.568 16.667 ( 4.868 -4.859 -3.157) 7.568 22.449 ( -2.989 7.106 0.406) 7.719 22.449 ( 2.989 7.106 0.406) 7.719 22.530 ( -0.993 3.088 -2.033) 3.828 22.530 ( 0.993 3.088 -2.033) 3.828 22.657 ( -1.632 -3.177 2.751) 4.508 22.657 ( 1.632 -3.177 2.751) 4.508 22.787 ( -0.438 -12.066 0.861) 12.105 22.787 ( 0.438 -12.066 0.861) 12.105 23.272 ( -3.524 4.565 5.821) 8.194 23.272 ( 3.524 4.565 5.821) 8.194 23.327 ( -3.819 -0.587 5.535) 6.750 23.327 ( 3.819 -0.587 5.535) 6.750 23.914 ( -4.957 4.374 -5.762) 8.770 23.914 ( 4.957 4.374 -5.762) 8.770 24.016 ( -8.810 -3.741 -8.201) 12.604 24.016 ( 8.810 -3.741 -8.201) 12.604 24.700 ( -2.764 2.140 1.858) 3.959 24.700 ( 2.764 2.140 1.858) 3.959 24.758 ( -2.224 -0.058 2.006) 2.996 24.758 ( 2.224 -0.058 2.006) 2.996 24.799 ( -1.487 1.703 -0.353) 2.288 24.799 ( 1.487 1.703 -0.353) 2.288 24.912 ( -1.060 -3.579 -1.938) 4.206 24.912 ( 1.060 -3.579 -1.938) 4.206 25.017 ( -3.371 1.072 0.069) 3.538 25.017 ( 3.371 1.072 0.069) 3.538 25.059 ( -5.132 -1.389 -1.270) 5.466 25.059 ( 5.132 -1.389 -1.270) 5.466 25.393 ( -4.757 0.851 1.264) 4.995 25.393 ( 4.757 0.851 1.264) 4.995 25.405 ( -5.667 -0.180 0.879) 5.738 25.405 ( 5.667 -0.180 0.879) 5.738 ======================= Grid point 54 (21/30) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 0.000 0.000 22.070) 22.070 0.970 ( 0.000 0.000 25.373) 25.373 1.281 ( 0.000 0.000 -19.386) 19.386 1.404 ( 0.000 0.000 -15.231) 15.231 1.664 ( 0.000 0.000 20.400) 20.400 1.726 ( 0.000 0.000 -0.288) 0.288 1.764 ( 0.000 0.000 -2.031) 2.031 1.796 ( 0.000 0.000 1.908) 1.908 1.923 ( 0.000 0.000 6.643) 6.643 2.050 ( 0.000 0.000 -0.834) 0.834 2.050 ( 0.000 0.000 1.402) 1.402 2.071 ( 0.000 0.000 -9.666) 9.666 2.113 ( 0.000 0.000 1.166) 1.166 2.288 ( 0.000 0.000 1.711) 1.711 2.349 ( 0.000 0.000 -11.858) 11.858 2.358 ( 0.000 0.000 -5.311) 5.311 2.726 ( 0.000 0.000 4.786) 4.786 2.734 ( 0.000 0.000 0.131) 0.131 2.739 ( 0.000 0.000 -0.896) 0.896 2.784 ( 0.000 0.000 -0.012) 0.012 2.829 ( 0.000 0.000 7.805) 7.805 2.962 ( 0.000 0.000 8.455) 8.455 2.967 ( 0.000 0.000 -4.460) 4.460 3.051 ( 0.000 0.000 0.126) 0.126 3.140 ( 0.000 0.000 5.912) 5.912 3.252 ( 0.000 0.000 -7.928) 7.928 3.288 ( 0.000 0.000 1.661) 1.661 3.382 ( 0.000 0.000 -6.914) 6.914 3.389 ( 0.000 0.000 2.596) 2.596 3.435 ( 0.000 0.000 4.082) 4.082 3.446 ( 0.000 0.000 -5.483) 5.483 3.447 ( 0.000 0.000 3.979) 3.979 3.599 ( 0.000 0.000 -0.401) 0.401 3.646 ( 0.000 0.000 -5.296) 5.296 3.684 ( 0.000 0.000 2.603) 2.603 3.718 ( 0.000 0.000 1.944) 1.944 3.782 ( 0.000 0.000 -4.952) 4.952 3.807 ( 0.000 0.000 -3.718) 3.718 3.897 ( 0.000 0.000 2.526) 2.526 3.965 ( 0.000 0.000 -3.940) 3.940 3.971 ( 0.000 0.000 5.399) 5.399 4.026 ( 0.000 0.000 0.202) 0.202 4.041 ( 0.000 0.000 2.991) 2.991 4.075 ( 0.000 0.000 5.124) 5.124 4.099 ( 0.000 0.000 1.569) 1.569 4.106 ( 0.000 0.000 -3.123) 3.123 4.271 ( 0.000 0.000 3.443) 3.443 4.284 ( 0.000 0.000 -6.572) 6.572 4.287 ( 0.000 0.000 2.180) 2.180 4.317 ( 0.000 0.000 -8.328) 8.328 4.401 ( 0.000 0.000 -1.862) 1.862 4.418 ( 0.000 0.000 -3.057) 3.057 4.584 ( 0.000 0.000 1.635) 1.635 4.619 ( 0.000 0.000 -2.233) 2.233 4.844 ( 0.000 0.000 2.006) 2.006 4.913 ( 0.000 0.000 -5.318) 5.318 4.997 ( 0.000 0.000 5.912) 5.912 5.084 ( 0.000 0.000 -2.316) 2.316 5.156 ( 0.000 0.000 -0.609) 0.609 5.166 ( 0.000 0.000 -1.222) 1.222 5.277 ( 0.000 0.000 3.440) 3.440 5.390 ( 0.000 0.000 -8.622) 8.622 5.475 ( 0.000 0.000 14.449) 14.449 5.608 ( 0.000 0.000 -0.905) 0.905 5.628 ( 0.000 0.000 -2.730) 2.730 5.652 ( 0.000 0.000 1.091) 1.091 5.794 ( 0.000 0.000 -3.949) 3.949 5.842 ( 0.000 0.000 -13.766) 13.766 5.991 ( 0.000 0.000 4.707) 4.707 6.010 ( 0.000 0.000 0.236) 0.236 6.067 ( 0.000 0.000 -0.759) 0.759 6.074 ( 0.000 0.000 -1.671) 1.671 6.133 ( 0.000 0.000 2.279) 2.279 6.146 ( 0.000 0.000 3.116) 3.116 6.191 ( 0.000 0.000 -1.655) 1.655 6.245 ( 0.000 0.000 -5.370) 5.370 6.338 ( 0.000 0.000 8.944) 8.944 6.346 ( 0.000 0.000 2.366) 2.366 6.400 ( 0.000 0.000 -4.034) 4.034 6.495 ( 0.000 0.000 6.410) 6.410 6.536 ( 0.000 0.000 0.987) 0.987 6.559 ( 0.000 0.000 12.858) 12.858 6.569 ( 0.000 0.000 -6.488) 6.488 6.626 ( 0.000 0.000 -0.163) 0.163 6.637 ( 0.000 0.000 2.404) 2.404 6.782 ( 0.000 0.000 7.829) 7.829 6.821 ( 0.000 0.000 -11.273) 11.273 6.939 ( 0.000 0.000 2.369) 2.369 6.980 ( 0.000 0.000 -1.344) 1.344 7.073 ( 0.000 0.000 -13.020) 13.020 7.119 ( 0.000 0.000 5.382) 5.382 7.185 ( 0.000 0.000 2.336) 2.336 7.193 ( 0.000 0.000 2.978) 2.978 7.276 ( 0.000 0.000 -0.067) 0.067 7.297 ( 0.000 0.000 3.944) 3.944 7.447 ( 0.000 0.000 -7.266) 7.266 7.475 ( 0.000 0.000 5.495) 5.495 7.493 ( 0.000 0.000 0.185) 0.185 7.513 ( 0.000 0.000 0.113) 0.113 7.573 ( 0.000 0.000 -3.669) 3.669 7.691 ( 0.000 0.000 0.288) 0.288 7.698 ( 0.000 0.000 -2.349) 2.349 7.787 ( 0.000 0.000 2.322) 2.322 7.802 ( 0.000 0.000 -3.323) 3.323 7.807 ( 0.000 0.000 -3.311) 3.311 7.836 ( 0.000 0.000 -2.472) 2.472 7.983 ( 0.000 0.000 7.234) 7.234 8.034 ( 0.000 0.000 0.862) 0.862 8.079 ( 0.000 0.000 -1.449) 1.449 8.119 ( 0.000 0.000 -4.981) 4.981 8.221 ( 0.000 0.000 6.934) 6.934 8.369 ( 0.000 0.000 -5.942) 5.942 8.558 ( 0.000 0.000 8.083) 8.083 8.590 ( 0.000 0.000 9.629) 9.629 8.718 ( 0.000 0.000 -7.527) 7.527 8.822 ( 0.000 0.000 -7.220) 7.220 8.940 ( 0.000 0.000 1.916) 1.916 8.994 ( 0.000 0.000 0.350) 0.350 9.119 ( 0.000 0.000 10.662) 10.662 9.273 ( 0.000 0.000 -5.613) 5.613 9.482 ( 0.000 0.000 6.690) 6.690 9.534 ( 0.000 0.000 0.746) 0.746 9.541 ( 0.000 0.000 -0.186) 0.186 9.645 ( 0.000 0.000 -4.345) 4.345 9.698 ( 0.000 0.000 1.333) 1.333 9.799 ( 0.000 0.000 -12.550) 12.550 10.478 ( 0.000 0.000 7.108) 7.108 10.644 ( 0.000 0.000 -9.129) 9.129 12.380 ( 0.000 0.000 1.036) 1.036 12.396 ( 0.000 0.000 -0.591) 0.591 12.398 ( 0.000 0.000 1.125) 1.125 12.429 ( 0.000 0.000 -1.898) 1.898 12.575 ( 0.000 0.000 2.894) 2.894 12.618 ( 0.000 0.000 -1.426) 1.426 12.794 ( 0.000 0.000 7.488) 7.488 12.915 ( 0.000 0.000 -4.716) 4.716 13.009 ( 0.000 0.000 2.821) 2.821 13.011 ( 0.000 0.000 2.389) 2.389 13.071 ( 0.000 0.000 -3.557) 3.557 13.077 ( 0.000 0.000 -4.090) 4.090 13.431 ( 0.000 0.000 4.615) 4.615 13.471 ( 0.000 0.000 4.277) 4.277 13.479 ( 0.000 0.000 3.042) 3.042 13.524 ( 0.000 0.000 -4.696) 4.696 15.179 ( 0.000 0.000 0.355) 0.355 15.203 ( 0.000 0.000 3.319) 3.319 15.218 ( 0.000 0.000 -3.283) 3.283 15.259 ( 0.000 0.000 -2.162) 2.162 15.425 ( 0.000 0.000 2.037) 2.037 15.448 ( 0.000 0.000 -0.210) 0.210 15.449 ( 0.000 0.000 0.757) 0.757 15.467 ( 0.000 0.000 -1.111) 1.111 15.927 ( 0.000 0.000 5.859) 5.859 16.056 ( 0.000 0.000 -6.790) 6.790 16.286 ( 0.000 0.000 -5.176) 5.176 16.288 ( 0.000 0.000 -5.301) 5.301 17.081 ( 0.000 0.000 3.492) 3.492 17.092 ( 0.000 0.000 2.463) 2.463 17.268 ( 0.000 0.000 0.303) 0.303 17.269 ( 0.000 0.000 0.174) 0.174 22.275 ( 0.000 0.000 2.325) 2.325 22.338 ( 0.000 0.000 -4.067) 4.067 22.466 ( 0.000 0.000 1.413) 1.413 22.505 ( 0.000 0.000 -2.417) 2.417 22.885 ( 0.000 0.000 7.376) 7.376 22.960 ( 0.000 0.000 4.106) 4.106 23.016 ( 0.000 0.000 -5.753) 5.753 23.032 ( 0.000 0.000 -2.629) 2.629 23.386 ( 0.000 0.000 3.922) 3.922 23.491 ( 0.000 0.000 -6.109) 6.109 23.564 ( 0.000 0.000 6.886) 6.886 23.678 ( 0.000 0.000 -4.247) 4.247 23.850 ( 0.000 0.000 4.289) 4.289 23.925 ( 0.000 0.000 2.830) 2.830 23.943 ( 0.000 0.000 -5.154) 5.154 24.018 ( 0.000 0.000 -6.448) 6.448 24.424 ( 0.000 0.000 1.133) 1.133 24.442 ( 0.000 0.000 -0.690) 0.690 24.496 ( 0.000 0.000 2.390) 2.390 24.537 ( 0.000 0.000 -1.948) 1.948 24.840 ( 0.000 0.000 0.078) 0.078 24.842 ( 0.000 0.000 0.064) 0.064 24.849 ( 0.000 0.000 1.458) 1.458 24.886 ( 0.000 0.000 -2.322) 2.322 24.968 ( 0.000 0.000 1.171) 1.171 24.995 ( 0.000 0.000 -1.067) 1.067 25.292 ( 0.000 0.000 2.576) 2.576 25.328 ( 0.000 0.000 -1.347) 1.347 25.418 ( 0.000 0.000 0.486) 0.486 25.424 ( 0.000 0.000 -0.182) 0.182 25.726 ( 0.000 0.000 2.273) 2.273 25.760 ( 0.000 0.000 -1.218) 1.218 ======================= Grid point 55 (22/30) ======================= q-point: ( 0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 10.686 0.000 19.288) 22.051 1.065 ( 9.163 0.000 21.333) 23.218 1.353 ( 7.059 0.000 -17.870) 19.214 1.454 ( 5.179 0.000 -14.779) 15.660 1.672 ( 1.477 0.000 17.223) 17.286 1.776 ( 3.542 0.000 2.235) 4.188 1.805 ( 3.887 0.000 -2.806) 4.794 1.831 ( 3.531 0.000 2.353) 4.243 1.952 ( 2.720 0.000 3.760) 4.641 2.046 ( 0.139 0.000 -3.184) 3.188 2.057 ( 1.435 0.000 9.224) 9.335 2.090 ( 1.318 0.000 -6.757) 6.884 2.123 ( 2.820 0.000 -5.921) 6.558 2.279 ( -1.808 0.000 -9.813) 9.978 2.352 ( 4.524 0.000 1.625) 4.807 2.442 ( 3.525 0.000 -6.161) 7.098 2.645 ( -6.749 0.000 2.065) 7.058 2.654 ( -6.036 0.000 1.088) 6.133 2.729 ( -1.013 0.000 2.396) 2.601 2.762 ( -1.873 0.000 -0.067) 1.874 2.863 ( 1.624 0.000 6.262) 6.469 2.938 ( -2.426 0.000 6.271) 6.724 2.946 ( -3.282 0.000 2.107) 3.900 3.023 ( -1.186 0.000 -6.261) 6.372 3.059 ( -6.573 0.000 5.410) 8.513 3.218 ( -6.744 0.000 -10.130) 12.170 3.319 ( -0.634 0.000 2.061) 2.156 3.330 ( 2.476 0.000 1.843) 3.087 3.395 ( -1.615 0.000 -1.522) 2.219 3.405 ( -2.322 0.000 -1.998) 3.063 3.466 ( -0.004 0.000 0.156) 0.156 3.467 ( 2.206 0.000 2.578) 3.392 3.615 ( -2.132 0.000 0.539) 2.199 3.629 ( 2.231 0.000 2.004) 2.998 3.670 ( -2.300 0.000 1.626) 2.816 3.739 ( -4.081 0.000 -0.329) 4.095 3.760 ( 2.442 0.000 -4.726) 5.320 3.771 ( -1.938 0.000 -4.581) 4.974 3.913 ( -1.006 0.000 2.241) 2.456 3.938 ( -2.584 0.000 5.182) 5.791 3.954 ( -0.405 0.000 -2.094) 2.133 4.001 ( -3.057 0.000 2.388) 3.879 4.001 ( -2.438 0.000 0.552) 2.500 4.039 ( -3.008 0.000 1.170) 3.227 4.083 ( -0.573 0.000 0.383) 0.689 4.087 ( -1.668 0.000 -2.850) 3.302 4.290 ( 1.388 0.000 -4.174) 4.399 4.291 ( 0.685 0.000 2.828) 2.910 4.335 ( 2.402 0.000 -6.556) 6.982 4.337 ( 4.014 0.000 -0.331) 4.028 4.381 ( -1.420 0.000 0.459) 1.493 4.424 ( 0.496 0.000 -3.194) 3.233 4.635 ( 3.862 0.000 0.558) 3.902 4.653 ( 2.859 0.000 -1.580) 3.267 4.848 ( 0.777 0.000 0.912) 1.199 4.886 ( -1.663 0.000 -1.984) 2.589 4.999 ( -0.144 0.000 3.735) 3.738 5.083 ( -0.104 0.000 -2.967) 2.969 5.154 ( -0.130 0.000 0.050) 0.139 5.164 ( -0.385 0.000 -0.733) 0.827 5.245 ( -2.972 0.000 4.422) 5.328 5.375 ( -1.647 0.000 -8.604) 8.760 5.466 ( -0.875 0.000 13.111) 13.140 5.621 ( -0.292 0.000 1.262) 1.295 5.639 ( 2.945 0.000 -1.030) 3.120 5.697 ( 3.937 0.000 -3.455) 5.238 5.787 ( -0.556 0.000 -3.076) 3.126 5.818 ( -2.526 0.000 -12.305) 12.562 5.937 ( -3.006 0.000 5.506) 6.273 6.029 ( 1.906 0.000 -1.506) 2.430 6.071 ( -0.796 0.000 -2.578) 2.699 6.078 ( -0.702 0.000 -1.376) 1.545 6.136 ( -0.780 0.000 4.321) 4.391 6.187 ( 2.605 0.000 0.097) 2.607 6.221 ( 3.166 0.000 -0.952) 3.306 6.238 ( -0.895 0.000 -0.251) 0.929 6.286 ( -4.094 0.000 1.668) 4.421 6.355 ( -1.951 0.000 -5.734) 6.057 6.390 ( 3.708 0.000 4.344) 5.712 6.436 ( -3.910 0.000 6.187) 7.319 6.513 ( 1.106 0.000 7.904) 7.981 6.526 ( 0.146 0.000 -0.382) 0.409 6.623 ( 1.727 0.000 -7.206) 7.410 6.667 ( 1.208 0.000 -0.416) 1.277 6.705 ( 4.386 0.000 6.423) 7.778 6.862 ( 2.981 0.000 -2.400) 3.827 6.867 ( 6.974 0.000 3.592) 7.845 6.949 ( -2.521 0.000 -0.421) 2.556 6.996 ( -0.389 0.000 -4.737) 4.753 7.008 ( 2.946 0.000 -2.665) 3.973 7.174 ( -1.279 0.000 0.390) 1.337 7.179 ( 1.160 0.000 -7.936) 8.021 7.212 ( 3.460 0.000 8.552) 9.226 7.292 ( 1.689 0.000 0.878) 1.904 7.298 ( 0.460 0.000 4.797) 4.819 7.433 ( -1.270 0.000 -5.755) 5.894 7.483 ( 1.001 0.000 4.317) 4.432 7.520 ( 2.476 0.000 1.487) 2.888 7.529 ( 1.363 0.000 -0.114) 1.368 7.595 ( 2.433 0.000 -3.690) 4.420 7.677 ( -1.705 0.000 -1.402) 2.207 7.687 ( -0.360 0.000 -0.125) 0.381 7.794 ( 0.621 0.000 2.214) 2.300 7.804 ( -0.453 0.000 -3.483) 3.513 7.809 ( 0.103 0.000 -2.603) 2.605 7.851 ( 1.552 0.000 -2.800) 3.201 7.959 ( -2.423 0.000 6.873) 7.288 8.024 ( -0.996 0.000 1.579) 1.867 8.062 ( -1.170 0.000 -1.180) 1.662 8.096 ( -2.084 0.000 -5.814) 6.176 8.226 ( -0.199 0.000 5.633) 5.636 8.304 ( -5.759 0.000 -0.063) 5.759 8.528 ( -0.389 0.000 -0.343) 0.519 8.622 ( -6.810 0.000 -7.236) 9.937 8.661 ( 3.453 0.000 10.178) 10.748 8.852 ( 0.326 0.000 -6.794) 6.801 8.881 ( -4.755 0.000 5.686) 7.412 8.949 ( -3.883 0.000 0.678) 3.942 9.094 ( -2.631 0.000 9.615) 9.968 9.244 ( -3.571 0.000 -5.509) 6.565 9.494 ( 1.744 0.000 6.237) 6.477 9.570 ( 2.947 0.000 0.839) 3.064 9.574 ( 2.872 0.000 -0.930) 3.019 9.655 ( 0.961 0.000 -4.217) 4.325 9.714 ( 1.414 0.000 1.913) 2.379 9.817 ( 1.951 0.000 -11.468) 11.633 10.414 ( -6.049 0.000 3.183) 6.836 10.439 ( -17.186 0.000 2.677) 17.394 12.385 ( 1.312 0.000 0.319) 1.351 12.386 ( 0.282 0.000 0.199) 0.345 12.428 ( 1.785 0.000 1.671) 2.445 12.488 ( 3.887 0.000 -4.585) 6.010 12.581 ( 0.594 0.000 3.242) 3.296 12.634 ( 1.807 0.000 -2.261) 2.894 12.792 ( -0.550 0.000 8.038) 8.057 12.928 ( 0.755 0.000 -5.663) 5.713 13.005 ( -0.006 0.000 1.897) 1.897 13.007 ( -0.143 0.000 1.532) 1.539 13.074 ( 0.201 0.000 -2.503) 2.511 13.084 ( 0.577 0.000 -3.300) 3.350 13.404 ( -2.521 0.000 4.295) 4.981 13.417 ( -5.017 0.000 3.829) 6.311 13.433 ( -4.315 0.000 2.091) 4.795 13.496 ( -2.822 0.000 -4.517) 5.326 15.182 ( -0.285 0.000 -0.169) 0.331 15.188 ( -0.807 0.000 0.254) 0.846 15.243 ( 2.235 0.000 0.320) 2.258 15.265 ( 1.789 0.000 -0.604) 1.889 15.400 ( 0.673 0.000 2.824) 2.903 15.433 ( -0.417 0.000 -0.574) 0.709 15.491 ( 2.389 0.000 3.047) 3.872 15.570 ( 5.908 0.000 -5.317) 7.949 15.956 ( 3.020 0.000 5.004) 5.845 16.062 ( 0.823 0.000 -5.420) 5.482 16.282 ( -0.227 0.000 -4.161) 4.167 16.299 ( 1.233 0.000 -5.673) 5.806 16.973 ( -11.316 0.000 3.410) 11.819 16.986 ( -9.043 0.000 1.901) 9.240 17.168 ( -8.677 0.000 3.914) 9.519 17.205 ( -6.326 0.000 -0.348) 6.336 22.274 ( 0.022 0.000 2.399) 2.399 22.337 ( 0.124 0.000 -4.072) 4.074 22.478 ( 0.890 0.000 1.178) 1.477 22.509 ( 0.154 0.000 -1.851) 1.857 22.868 ( -1.925 0.000 6.311) 6.598 22.957 ( -0.138 0.000 5.349) 5.351 22.972 ( -2.949 0.000 -4.272) 5.191 23.060 ( 1.287 0.000 -4.535) 4.714 23.375 ( -6.310 0.000 4.854) 7.961 23.375 ( -5.633 0.000 4.629) 7.292 23.549 ( 0.275 0.000 -1.787) 1.808 23.607 ( -5.011 0.000 -5.719) 7.603 23.805 ( -2.164 0.000 11.563) 11.763 23.871 ( -5.844 0.000 1.081) 5.943 23.920 ( -2.321 0.000 -2.450) 3.375 24.045 ( 1.424 0.000 -11.199) 11.289 24.475 ( 4.557 0.000 0.245) 4.564 24.480 ( 3.456 0.000 -0.098) 3.457 24.558 ( 5.247 0.000 2.647) 5.877 24.618 ( 6.050 0.000 -3.811) 7.150 24.843 ( 0.511 0.000 1.934) 2.001 24.857 ( 1.396 0.000 0.167) 1.406 24.858 ( 0.310 0.000 0.635) 0.707 24.890 ( 0.119 0.000 -2.477) 2.479 24.944 ( -1.579 0.000 0.100) 1.582 24.959 ( -2.487 0.000 -0.912) 2.649 25.313 ( 1.701 0.000 2.175) 2.761 25.336 ( 0.186 0.000 -0.021) 0.187 25.354 ( -5.528 0.000 0.498) 5.551 25.366 ( -5.432 0.000 -0.544) 5.460 25.700 ( -2.758 0.000 1.451) 3.116 25.722 ( -3.741 0.000 -0.881) 3.843 ======================= Grid point 56 (23/30) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 15.688 0.000 13.826) 20.911 1.294 ( 13.293 0.000 13.601) 19.018 1.539 ( 11.473 0.000 -14.283) 18.320 1.594 ( 8.534 0.000 -13.625) 16.077 1.726 ( 3.613 0.000 13.236) 13.720 1.834 ( 3.091 0.000 6.013) 6.761 1.887 ( 3.554 0.000 -4.913) 6.064 1.930 ( 6.167 0.000 2.095) 6.513 2.024 ( 4.142 0.000 1.593) 4.438 2.066 ( 1.976 0.000 -1.538) 2.504 2.111 ( 0.768 0.000 -4.349) 4.416 2.145 ( 6.178 0.000 2.293) 6.590 2.220 ( 6.892 0.000 -4.036) 7.986 2.303 ( 3.900 0.000 -7.647) 8.584 2.403 ( -0.236 0.000 1.287) 1.308 2.471 ( -1.114 0.000 -3.737) 3.899 2.518 ( -4.852 0.000 1.274) 5.016 2.543 ( -3.945 0.000 -1.073) 4.089 2.718 ( 0.395 0.000 3.002) 3.028 2.736 ( -0.840 0.000 0.981) 1.292 2.820 ( -7.231 0.000 7.150) 10.169 2.855 ( -5.244 0.000 4.981) 7.233 2.897 ( 0.290 0.000 4.610) 4.619 2.968 ( -1.843 0.000 0.088) 1.845 3.019 ( -0.641 0.000 -7.776) 7.802 3.032 ( -8.744 0.000 -7.729) 11.670 3.280 ( -6.461 0.000 3.461) 7.329 3.294 ( -5.382 0.000 1.820) 5.682 3.359 ( -7.272 0.000 2.100) 7.569 3.385 ( 0.823 0.000 0.465) 0.946 3.441 ( 0.327 0.000 -1.097) 1.145 3.447 ( -3.770 0.000 -3.243) 4.972 3.574 ( -7.151 0.000 3.154) 7.816 3.597 ( -0.224 0.000 1.652) 1.667 3.647 ( 0.208 0.000 6.043) 6.046 3.674 ( -6.062 0.000 -1.029) 6.149 3.724 ( 1.739 0.000 -3.726) 4.112 3.786 ( -0.508 0.000 -6.340) 6.360 3.866 ( -2.141 0.000 3.742) 4.312 3.899 ( -0.674 0.000 4.433) 4.484 3.943 ( -1.475 0.000 -3.607) 3.897 3.943 ( -3.004 0.000 3.140) 4.345 3.967 ( -0.305 0.000 -1.707) 1.734 4.011 ( 0.374 0.000 -2.660) 2.687 4.052 ( -1.305 0.000 1.331) 1.864 4.097 ( 1.403 0.000 -1.774) 2.262 4.263 ( -3.446 0.000 1.382) 3.712 4.277 ( -4.158 0.000 -2.955) 5.101 4.382 ( 2.686 0.000 -0.510) 2.734 4.386 ( 1.958 0.000 -1.041) 2.217 4.437 ( 5.665 0.000 -0.603) 5.697 4.460 ( 3.476 0.000 -3.907) 5.229 4.710 ( 4.081 0.000 1.095) 4.225 4.718 ( 4.094 0.000 -1.023) 4.220 4.885 ( 1.630 0.000 1.324) 2.100 4.887 ( 3.180 0.000 -0.255) 3.190 4.988 ( -0.827 0.000 2.276) 2.422 5.076 ( -0.758 0.000 -4.198) 4.266 5.140 ( -2.337 0.000 1.257) 2.654 5.150 ( -0.398 0.000 0.387) 0.556 5.179 ( -3.143 0.000 5.942) 6.722 5.329 ( -2.688 0.000 -7.885) 8.330 5.437 ( -2.195 0.000 9.662) 9.908 5.587 ( -4.755 0.000 2.062) 5.183 5.713 ( 4.308 0.000 -1.037) 4.431 5.764 ( -1.187 0.000 -3.656) 3.844 5.781 ( 0.247 0.000 -2.148) 2.162 5.785 ( 4.381 0.000 -7.751) 8.904 5.892 ( -1.519 0.000 3.707) 4.006 6.036 ( -2.767 0.000 -4.627) 5.391 6.067 ( 1.136 0.000 -0.946) 1.479 6.070 ( 0.607 0.000 0.305) 0.680 6.154 ( 3.332 0.000 3.117) 4.562 6.162 ( -3.744 0.000 -1.601) 4.072 6.174 ( -3.925 0.000 -2.071) 4.437 6.243 ( 2.082 0.000 -2.789) 3.481 6.322 ( 1.382 0.000 1.125) 1.782 6.366 ( 1.684 0.000 -4.233) 4.556 6.383 ( -0.633 0.000 8.138) 8.163 6.466 ( 2.960 0.000 -1.195) 3.192 6.522 ( 0.128 0.000 6.459) 6.461 6.556 ( 3.019 0.000 2.486) 3.910 6.668 ( -0.632 0.000 -1.086) 1.257 6.685 ( 4.105 0.000 -5.717) 7.038 6.761 ( 1.062 0.000 -2.404) 2.628 6.798 ( -7.216 0.000 -3.226) 7.904 6.942 ( 1.272 0.000 7.664) 7.769 6.976 ( 3.673 0.000 3.527) 5.092 7.061 ( 4.368 0.000 -5.364) 6.918 7.087 ( 3.894 0.000 -4.270) 5.779 7.132 ( -2.935 0.000 -0.976) 3.093 7.188 ( 0.468 0.000 -6.167) 6.185 7.297 ( 4.658 0.000 5.228) 7.002 7.324 ( 3.142 0.000 3.170) 4.463 7.352 ( 3.848 0.000 1.974) 4.325 7.411 ( -0.605 0.000 -2.437) 2.511 7.514 ( 2.052 0.000 3.151) 3.761 7.561 ( 1.868 0.000 -0.737) 2.008 7.586 ( 4.096 0.000 3.580) 5.440 7.641 ( -0.396 0.000 2.555) 2.586 7.673 ( 4.070 0.000 -5.028) 6.469 7.689 ( 1.038 0.000 -0.914) 1.383 7.785 ( -1.172 0.000 -4.209) 4.369 7.790 ( -1.181 0.000 -2.745) 2.989 7.818 ( 0.643 0.000 3.018) 3.086 7.881 ( 1.129 0.000 -2.341) 2.599 7.900 ( -3.128 0.000 6.179) 6.926 7.995 ( -1.951 0.000 2.609) 3.258 8.043 ( -0.923 0.000 -1.139) 1.467 8.048 ( -2.664 0.000 -6.389) 6.922 8.180 ( -6.447 0.000 1.087) 6.538 8.184 ( -4.440 0.000 1.686) 4.750 8.515 ( -3.461 0.000 -1.804) 3.903 8.534 ( 0.638 0.000 -2.945) 3.013 8.688 ( -0.847 0.000 5.090) 5.160 8.741 ( -7.346 0.000 0.988) 7.412 8.864 ( -0.415 0.000 2.348) 2.384 8.878 ( -2.790 0.000 1.890) 3.370 9.018 ( -4.939 0.000 7.374) 8.875 9.128 ( -7.762 0.000 -2.595) 8.185 9.548 ( 3.424 0.000 5.694) 6.644 9.628 ( 2.640 0.000 0.246) 2.651 9.632 ( 2.795 0.000 -1.687) 3.264 9.677 ( 1.210 0.000 -3.588) 3.786 9.744 ( 1.463 0.000 3.754) 4.029 9.874 ( 3.630 0.000 -10.279) 10.901 10.117 ( -13.824 0.000 13.288) 19.175 10.274 ( -7.464 0.000 -3.882) 8.414 12.408 ( 1.875 0.000 1.279) 2.270 12.430 ( 3.019 0.000 -0.820) 3.128 12.463 ( 1.750 0.000 3.144) 3.598 12.542 ( 1.641 0.000 -4.265) 4.570 12.596 ( 0.860 0.000 4.572) 4.652 12.690 ( 3.625 0.000 -5.479) 6.569 12.762 ( -2.463 0.000 8.596) 8.942 12.918 ( -1.801 0.000 -6.750) 6.986 13.016 ( 1.146 0.000 0.713) 1.349 13.025 ( 1.818 0.000 -0.152) 1.824 13.078 ( 0.393 0.000 -0.531) 0.660 13.099 ( 1.090 0.000 -2.420) 2.654 13.303 ( -5.997 0.000 2.973) 6.693 13.329 ( -5.837 0.000 0.397) 5.851 13.341 ( -3.674 0.000 3.396) 5.004 13.422 ( -4.510 0.000 -4.380) 6.287 15.182 ( 0.972 0.000 0.686) 1.190 15.186 ( 0.816 0.000 -0.028) 0.816 15.301 ( 3.523 0.000 2.015) 4.059 15.339 ( 5.062 0.000 -2.157) 5.502 15.414 ( -1.753 0.000 0.609) 1.856 15.419 ( 0.396 0.000 0.645) 0.757 15.524 ( 0.599 0.000 5.201) 5.235 15.653 ( 2.186 0.000 -8.203) 8.489 16.043 ( 5.621 0.000 3.377) 6.558 16.100 ( 3.247 0.000 -2.079) 3.856 16.289 ( 1.311 0.000 -1.332) 1.869 16.343 ( 3.374 0.000 -6.181) 7.042 16.721 ( -12.903 0.000 4.876) 13.794 16.770 ( -11.914 0.000 -0.675) 11.933 16.966 ( -11.558 0.000 6.037) 13.040 17.040 ( -10.022 0.000 -1.575) 10.145 22.284 ( 1.185 0.000 2.535) 2.799 22.349 ( 1.128 0.000 -3.979) 4.136 22.489 ( 0.059 0.000 0.448) 0.452 22.501 ( -1.269 0.000 -0.519) 1.371 22.821 ( -2.327 0.000 5.281) 5.771 22.917 ( -2.236 0.000 -4.617) 5.130 22.937 ( -2.725 0.000 6.303) 6.867 23.056 ( -2.294 0.000 -5.302) 5.777 23.223 ( -3.068 0.000 10.820) 11.246 23.334 ( -1.315 0.000 0.871) 1.578 23.555 ( -0.484 0.000 -0.572) 0.749 23.557 ( -0.324 0.000 -4.411) 4.423 23.753 ( -5.186 0.000 4.337) 6.761 23.760 ( -2.713 0.000 10.902) 11.234 23.858 ( -2.978 0.000 -4.903) 5.737 24.047 ( -1.693 0.000 -14.757) 14.854 24.562 ( 4.605 0.000 0.882) 4.688 24.577 ( 5.405 0.000 -0.698) 5.450 24.662 ( 4.998 0.000 2.293) 5.499 24.713 ( 3.347 0.000 -2.974) 4.477 24.839 ( -3.018 0.000 0.696) 3.097 24.839 ( -1.434 0.000 0.517) 1.524 24.876 ( 2.060 0.000 2.875) 3.536 24.910 ( 2.299 0.000 0.469) 2.346 24.939 ( 0.962 0.000 -1.487) 1.771 24.955 ( 1.656 0.000 -3.815) 4.159 25.224 ( -6.654 0.000 0.301) 6.660 25.233 ( -7.498 0.000 -0.626) 7.524 25.341 ( 0.080 0.000 1.740) 1.742 25.345 ( 1.327 0.000 1.474) 1.983 25.622 ( -5.979 0.000 -0.107) 5.980 25.622 ( -5.091 0.000 -0.042) 5.091 ======================= Grid point 57 (24/30) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 14.033 0.000 8.685) 16.504 1.555 ( 12.893 0.000 6.587) 14.479 1.771 ( 9.000 0.000 -6.474) 11.086 1.779 ( 12.158 0.000 -9.097) 15.184 1.783 ( 1.986 0.000 6.643) 6.933 1.911 ( -2.044 0.000 -4.137) 4.614 1.928 ( 6.508 0.000 6.818) 9.425 2.042 ( 3.992 0.000 -0.463) 4.019 2.074 ( -0.641 0.000 -1.804) 1.914 2.116 ( 0.066 0.000 -6.646) 6.646 2.121 ( 3.378 0.000 2.373) 4.128 2.201 ( -2.534 0.000 -0.269) 2.548 2.307 ( 2.155 0.000 -4.696) 5.167 2.333 ( -3.485 0.000 -4.350) 5.573 2.450 ( 5.061 0.000 1.557) 5.295 2.473 ( 6.631 0.000 1.782) 6.866 2.479 ( -3.509 0.000 0.427) 3.535 2.538 ( 4.753 0.000 -3.013) 5.628 2.660 ( -2.543 0.000 1.139) 2.786 2.686 ( -6.033 0.000 -0.121) 6.035 2.771 ( 0.439 0.000 3.910) 3.934 2.792 ( 1.204 0.000 3.652) 3.845 2.891 ( -4.248 0.000 -0.545) 4.283 2.907 ( -0.268 0.000 1.835) 1.855 2.962 ( 1.137 0.000 0.201) 1.155 3.043 ( 1.493 0.000 -6.032) 6.214 3.113 ( -8.590 0.000 3.817) 9.400 3.160 ( -7.087 0.000 0.143) 7.088 3.180 ( -8.585 0.000 5.117) 9.995 3.284 ( -7.271 0.000 -4.675) 8.645 3.330 ( -10.357 0.000 2.926) 10.762 3.387 ( -8.037 0.000 -2.195) 8.332 3.537 ( 2.395 0.000 2.361) 3.363 3.560 ( 3.045 0.000 -0.303) 3.060 3.636 ( -1.725 0.000 5.030) 5.318 3.684 ( 4.021 0.000 1.818) 4.413 3.743 ( -3.381 0.000 -3.928) 5.182 3.762 ( 2.504 0.000 -3.606) 4.390 3.840 ( -0.777 0.000 2.753) 2.861 3.888 ( -1.570 0.000 3.585) 3.914 3.903 ( -3.633 0.000 -3.502) 5.046 3.912 ( -0.131 0.000 3.713) 3.715 3.958 ( -0.761 0.000 -3.566) 3.646 3.979 ( -2.470 0.000 -1.730) 3.016 4.083 ( 2.912 0.000 0.054) 2.913 4.117 ( 0.675 0.000 -2.401) 2.495 4.185 ( -3.738 0.000 -2.143) 4.309 4.185 ( -3.327 0.000 -0.604) 3.381 4.432 ( 2.848 0.000 1.756) 3.346 4.457 ( 4.308 0.000 -1.225) 4.479 4.509 ( 0.717 0.000 -0.140) 0.731 4.527 ( 2.770 0.000 -1.561) 3.179 4.799 ( 4.707 0.000 2.049) 5.134 4.821 ( 6.128 0.000 -2.155) 6.496 4.930 ( 2.141 0.000 4.327) 4.828 4.956 ( 2.962 0.000 -0.227) 2.971 4.968 ( -1.277 0.000 -0.052) 1.278 5.049 ( -1.469 0.000 -5.002) 5.213 5.073 ( -4.251 0.000 3.809) 5.708 5.131 ( -1.786 0.000 -0.694) 1.916 5.156 ( 1.944 0.000 7.171) 7.429 5.289 ( -0.801 0.000 -5.359) 5.419 5.379 ( -3.629 0.000 5.833) 6.869 5.437 ( -9.147 0.000 3.980) 9.976 5.794 ( 3.481 0.000 -2.333) 4.191 5.796 ( 3.360 0.000 -0.180) 3.365 5.806 ( 2.508 0.000 -1.439) 2.891 5.844 ( 1.208 0.000 -8.303) 8.390 5.885 ( 1.321 0.000 -0.153) 1.330 5.975 ( -3.069 0.000 -5.972) 6.715 6.028 ( -4.614 0.000 -0.387) 4.631 6.070 ( -4.877 0.000 -0.849) 4.950 6.112 ( 2.476 0.000 0.148) 2.480 6.162 ( 3.336 0.000 -3.356) 4.732 6.256 ( 4.935 0.000 2.804) 5.676 6.261 ( -3.938 0.000 7.365) 8.352 6.311 ( 3.697 0.000 -1.309) 3.922 6.374 ( -0.481 0.000 -4.510) 4.536 6.415 ( 0.828 0.000 3.844) 3.933 6.500 ( 0.630 0.000 -3.861) 3.912 6.539 ( 2.210 0.000 -0.274) 2.227 6.567 ( -2.571 0.000 0.525) 2.624 6.652 ( -4.758 0.000 -0.079) 4.759 6.703 ( -3.478 0.000 -4.717) 5.860 6.730 ( 4.954 0.000 1.895) 5.304 6.810 ( 5.342 0.000 -4.299) 6.857 6.929 ( -2.631 0.000 6.552) 7.060 7.018 ( -1.117 0.000 3.135) 3.328 7.065 ( -1.292 0.000 -3.419) 3.655 7.125 ( -0.280 0.000 1.268) 1.299 7.135 ( 2.943 0.000 -5.744) 6.454 7.196 ( -0.020 0.000 -5.672) 5.672 7.384 ( 3.778 0.000 4.714) 6.041 7.412 ( 4.486 0.000 0.284) 4.495 7.417 ( 1.161 0.000 0.989) 1.526 7.430 ( 3.661 0.000 -0.163) 3.664 7.564 ( 3.218 0.000 2.468) 4.056 7.597 ( 1.682 0.000 -0.760) 1.846 7.636 ( -0.077 0.000 3.720) 3.720 7.651 ( 1.583 0.000 4.368) 4.646 7.735 ( 2.522 0.000 0.514) 2.574 7.760 ( 2.989 0.000 -3.019) 4.248 7.767 ( 0.108 0.000 -4.870) 4.872 7.776 ( 1.490 0.000 -4.105) 4.367 7.824 ( 0.117 0.000 6.137) 6.138 7.853 ( -1.349 0.000 4.905) 5.088 7.890 ( -0.205 0.000 -0.220) 0.301 7.951 ( -2.478 0.000 2.132) 3.269 7.996 ( -2.220 0.000 -5.426) 5.863 8.017 ( -1.902 0.000 -2.544) 3.176 8.067 ( -4.859 0.000 -2.511) 5.469 8.070 ( -6.205 0.000 -1.284) 6.336 8.486 ( 0.155 0.000 2.879) 2.883 8.550 ( 1.156 0.000 -2.742) 2.975 8.607 ( -5.982 0.000 3.148) 6.760 8.645 ( -2.969 0.000 -0.512) 3.012 8.844 ( -0.664 0.000 3.397) 3.461 8.857 ( 0.059 0.000 2.689) 2.690 8.920 ( -4.562 0.000 5.002) 6.770 8.976 ( -6.842 0.000 0.887) 6.899 9.616 ( 3.267 0.000 4.565) 5.613 9.665 ( 1.049 0.000 0.327) 1.099 9.678 ( 1.804 0.000 -1.769) 2.527 9.697 ( 0.699 0.000 -2.619) 2.711 9.771 ( 1.435 0.000 6.793) 6.943 9.915 ( -7.296 0.000 13.975) 15.765 9.951 ( 4.175 0.000 -10.442) 11.245 10.141 ( -6.026 0.000 -8.516) 10.433 12.453 ( 2.435 0.000 2.357) 3.389 12.492 ( 1.001 0.000 3.549) 3.688 12.492 ( 3.141 0.000 -1.515) 3.487 12.559 ( 0.069 0.000 -2.747) 2.747 12.613 ( 1.014 0.000 6.932) 7.006 12.703 ( -3.304 0.000 8.711) 9.316 12.761 ( 3.403 0.000 -7.810) 8.519 12.872 ( -2.622 0.000 -7.974) 8.394 13.050 ( 2.332 0.000 -0.257) 2.346 13.052 ( 0.925 0.000 -0.529) 1.066 13.098 ( 0.916 0.000 1.187) 1.499 13.126 ( 1.398 0.000 -1.747) 2.238 13.210 ( -2.415 0.000 0.711) 2.518 13.223 ( -4.487 0.000 -0.384) 4.504 13.269 ( -3.635 0.000 2.232) 4.265 13.328 ( -4.916 0.000 -3.697) 6.151 15.222 ( 2.756 0.000 0.441) 2.791 15.227 ( 3.454 0.000 0.205) 3.460 15.360 ( -2.642 0.000 2.829) 3.871 15.379 ( 3.256 0.000 2.043) 3.844 15.381 ( -2.621 0.000 -0.812) 2.743 15.463 ( 5.715 0.000 -4.893) 7.523 15.510 ( -1.947 0.000 5.795) 6.113 15.651 ( -2.301 0.000 -8.687) 8.986 16.168 ( 7.091 0.000 1.816) 7.320 16.189 ( 5.616 0.000 0.390) 5.630 16.347 ( 4.456 0.000 2.097) 4.925 16.419 ( 2.165 0.000 -3.906) 4.466 16.501 ( -8.943 0.000 4.247) 9.900 16.567 ( -6.253 0.000 -3.395) 7.115 16.733 ( -11.880 0.000 6.639) 13.609 16.833 ( -10.715 0.000 -3.284) 11.207 22.323 ( 2.729 0.000 2.460) 3.675 22.382 ( 2.238 0.000 -3.524) 4.174 22.456 ( -3.148 0.000 0.937) 3.285 22.474 ( -1.617 0.000 -0.946) 1.874 22.791 ( -0.521 0.000 5.122) 5.148 22.861 ( -4.008 0.000 6.089) 7.290 22.894 ( -0.033 0.000 -5.260) 5.260 22.983 ( -4.220 0.000 -5.927) 7.276 23.250 ( 4.574 0.000 10.934) 11.852 23.353 ( 2.834 0.000 2.067) 3.508 23.496 ( -5.603 0.000 7.530) 9.386 23.522 ( -4.188 0.000 1.878) 4.590 23.731 ( 3.542 0.000 -3.352) 4.877 23.732 ( 0.514 0.000 0.031) 0.515 23.810 ( -2.278 0.000 -3.376) 4.072 23.973 ( -5.657 0.000 -14.650) 15.704 24.650 ( 4.213 0.000 1.619) 4.514 24.673 ( 4.144 0.000 -0.661) 4.196 24.752 ( 0.211 0.000 0.970) 0.993 24.754 ( 3.735 0.000 0.704) 3.801 24.790 ( -0.794 0.000 1.843) 2.006 24.820 ( 0.370 0.000 -1.435) 1.482 24.900 ( -0.559 0.000 2.582) 2.642 24.956 ( 0.439 0.000 -1.405) 1.472 24.971 ( 2.478 0.000 -0.401) 2.510 24.979 ( 1.318 0.000 -2.699) 3.004 25.100 ( -5.137 0.000 -0.237) 5.142 25.111 ( -4.764 0.000 -1.239) 4.922 25.355 ( 1.757 0.000 2.136) 2.765 25.368 ( 1.225 0.000 1.093) 1.642 25.500 ( -5.944 0.000 0.724) 5.988 25.517 ( -5.558 0.000 -0.800) 5.616 ======================= Grid point 58 (25/30) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( -5.557 0.000 7.241) 9.128 1.747 ( 5.558 0.000 7.241) 9.128 1.780 ( -9.495 0.000 1.908) 9.685 1.780 ( 9.495 0.000 1.908) 9.685 1.964 ( -8.687 0.000 -3.702) 9.443 1.964 ( 8.687 0.000 -3.702) 9.443 1.998 ( -7.949 0.000 -6.081) 10.008 1.998 ( 7.949 0.000 -6.081) 10.008 2.079 ( -7.628 0.000 2.100) 7.912 2.079 ( 7.628 0.000 2.100) 7.912 2.145 ( -1.568 0.000 -3.558) 3.888 2.145 ( 1.568 0.000 -3.558) 3.888 2.349 ( -6.499 0.000 1.496) 6.669 2.349 ( 6.499 0.000 1.496) 6.669 2.413 ( -6.901 0.000 -4.805) 8.409 2.413 ( 6.901 0.000 -4.805) 8.409 2.621 ( -5.945 0.000 2.000) 6.272 2.621 ( 5.945 0.000 2.000) 6.272 2.633 ( -1.701 0.000 0.582) 1.798 2.633 ( 1.701 0.000 0.582) 1.798 2.827 ( -2.183 0.000 1.173) 2.478 2.827 ( 2.183 0.000 1.173) 2.478 2.828 ( -6.382 0.000 0.163) 6.384 2.828 ( 6.382 0.000 0.163) 6.384 3.027 ( -5.499 0.000 3.663) 6.607 3.027 ( 5.499 0.000 3.663) 6.607 3.040 ( -1.469 0.000 1.962) 2.452 3.040 ( 1.469 0.000 1.962) 2.452 3.155 ( -5.798 0.000 1.938) 6.113 3.155 ( 5.798 0.000 1.938) 6.113 3.235 ( -4.399 0.000 -5.990) 7.432 3.235 ( 4.399 0.000 -5.990) 7.432 3.589 ( -2.700 0.000 4.157) 4.957 3.589 ( 2.700 0.000 4.157) 4.957 3.657 ( -5.179 0.000 -1.348) 5.351 3.657 ( 5.179 0.000 -1.348) 5.351 3.792 ( -6.507 0.000 -0.134) 6.508 3.792 ( 6.507 0.000 -0.134) 6.508 3.816 ( -2.256 0.000 -0.890) 2.425 3.816 ( 2.256 0.000 -0.890) 2.425 3.884 ( -1.484 0.000 3.247) 3.569 3.884 ( 1.484 0.000 3.246) 3.569 3.952 ( -0.371 0.000 -3.177) 3.199 3.952 ( 0.371 0.000 -3.177) 3.199 4.134 ( -2.246 0.000 -1.635) 2.778 4.134 ( 2.246 0.000 -1.635) 2.778 4.140 ( -1.749 0.000 -1.746) 2.471 4.140 ( 1.749 0.000 -1.746) 2.471 4.488 ( -2.449 0.000 2.383) 3.417 4.488 ( 2.449 0.000 2.383) 3.417 4.529 ( -2.408 0.000 -1.609) 2.896 4.529 ( 2.408 0.000 -1.609) 2.896 4.892 ( -4.594 0.000 1.677) 4.891 4.892 ( 4.594 0.000 1.677) 4.891 4.933 ( -4.687 0.000 -2.783) 5.451 4.933 ( 4.687 0.000 -2.783) 5.451 4.996 ( -3.192 0.000 4.647) 5.637 4.996 ( 3.192 0.000 4.647) 5.637 5.077 ( -3.391 0.000 -2.331) 4.115 5.077 ( 3.391 0.000 -2.331) 4.115 5.263 ( -8.083 0.000 6.028) 10.083 5.263 ( 8.083 0.000 6.028) 10.083 5.310 ( -2.790 0.000 0.507) 2.836 5.310 ( 2.790 0.000 0.507) 2.836 5.841 ( -0.843 0.000 -3.342) 3.446 5.841 ( 0.843 0.000 -3.342) 3.446 5.844 ( -1.001 0.000 -5.093) 5.190 5.844 ( 1.001 0.000 -5.093) 5.190 5.950 ( -2.000 0.000 -2.458) 3.169 5.950 ( 2.000 0.000 -2.458) 3.169 5.957 ( -5.664 0.000 -0.231) 5.669 5.957 ( 5.664 0.000 -0.231) 5.669 6.180 ( -3.987 0.000 3.491) 5.300 6.180 ( 3.987 0.000 3.491) 5.300 6.249 ( -4.429 0.000 -1.643) 4.724 6.249 ( 4.429 0.000 -1.643) 4.724 6.387 ( -3.240 0.000 2.808) 4.287 6.387 ( 3.240 0.000 2.808) 4.287 6.436 ( -5.779 0.000 -1.928) 6.092 6.436 ( 5.779 0.000 -1.928) 6.092 6.572 ( -2.864 0.000 -1.328) 3.157 6.572 ( 2.864 0.000 -1.328) 3.157 6.612 ( -4.813 0.000 -5.108) 7.018 6.612 ( 4.813 0.000 -5.108) 7.018 6.846 ( -5.571 0.000 4.622) 7.239 6.846 ( 5.571 0.000 4.622) 7.239 6.925 ( -5.943 0.000 -1.699) 6.181 6.925 ( 5.943 0.000 -1.699) 6.181 7.097 ( -2.182 0.000 1.668) 2.747 7.097 ( 2.182 0.000 1.668) 2.747 7.179 ( -1.648 0.000 -5.739) 5.971 7.179 ( 1.648 0.000 -5.739) 5.971 7.429 ( -0.731 0.000 3.540) 3.615 7.429 ( 0.731 0.000 3.540) 3.615 7.464 ( -0.586 0.000 -0.645) 0.872 7.464 ( 0.586 0.000 -0.645) 0.872 7.625 ( -1.121 0.000 1.277) 1.699 7.625 ( 1.121 0.000 1.277) 1.699 7.631 ( -2.987 0.000 1.771) 3.473 7.631 ( 2.987 0.000 1.771) 3.473 7.770 ( -1.428 0.000 1.230) 1.884 7.770 ( 1.428 0.000 1.230) 1.884 7.796 ( -1.565 0.000 -1.456) 2.138 7.796 ( 1.565 0.000 -1.456) 2.138 7.840 ( -1.160 0.000 4.277) 4.432 7.840 ( 1.160 0.000 4.277) 4.432 7.901 ( -2.218 0.000 1.177) 2.511 7.901 ( 2.218 0.000 1.177) 2.511 7.991 ( -0.971 0.000 -3.121) 3.269 7.991 ( 0.971 0.000 -3.121) 3.269 7.995 ( -2.242 0.000 -5.517) 5.956 7.995 ( 2.242 0.000 -5.517) 5.956 8.517 ( -3.089 0.000 4.041) 5.086 8.517 ( 3.089 0.000 4.041) 5.086 8.587 ( -2.630 0.000 -2.460) 3.601 8.587 ( 2.630 0.000 -2.460) 3.601 8.855 ( -1.895 0.000 3.811) 4.256 8.855 ( 1.895 0.000 3.811) 4.256 8.881 ( -2.807 0.000 2.369) 3.673 8.881 ( 2.807 0.000 2.369) 3.673 9.664 ( -1.322 0.000 1.847) 2.271 9.664 ( 1.322 0.000 1.847) 2.271 9.700 ( -0.459 0.000 -1.982) 2.035 9.700 ( 0.459 0.000 -1.982) 2.035 9.813 ( -3.354 0.000 11.163) 11.656 9.813 ( 3.354 0.000 11.163) 11.656 10.037 ( -4.703 0.000 -10.314) 11.336 10.037 ( 4.703 0.000 -10.314) 11.336 12.492 ( -1.196 0.000 3.011) 3.240 12.492 ( 1.196 0.000 3.011) 3.240 12.542 ( -1.773 0.000 -1.914) 2.609 12.542 ( 1.773 0.000 -1.914) 2.609 12.645 ( -2.401 0.000 8.598) 8.927 12.645 ( 2.401 0.000 8.598) 8.927 12.820 ( -2.704 0.000 -8.644) 9.057 12.820 ( 2.704 0.000 -8.644) 9.057 13.078 ( -1.887 0.000 1.267) 2.273 13.078 ( 1.887 0.000 1.267) 2.273 13.106 ( -3.178 0.000 -1.519) 3.522 13.106 ( 3.178 0.000 -1.519) 3.522 13.206 ( -2.460 0.000 0.948) 2.636 13.206 ( 2.460 0.000 0.948) 2.636 13.237 ( -3.979 0.000 -2.355) 4.624 13.237 ( 3.979 0.000 -2.355) 4.624 15.288 ( -3.803 0.000 1.182) 3.982 15.288 ( 3.803 0.000 1.182) 3.982 15.307 ( -4.383 0.000 -0.603) 4.424 15.307 ( 4.383 0.000 -0.603) 4.424 15.454 ( -3.603 0.000 4.895) 6.078 15.454 ( 3.603 0.000 4.895) 6.078 15.574 ( -5.193 0.000 -7.376) 9.021 15.574 ( 5.193 0.000 -7.376) 9.021 16.311 ( -6.783 0.000 1.388) 6.923 16.311 ( 6.783 0.000 1.388) 6.923 16.318 ( -8.105 0.000 0.308) 8.111 16.318 ( 8.105 0.000 0.308) 8.111 16.520 ( -9.216 0.000 6.191) 11.103 16.520 ( 9.216 0.000 6.191) 11.103 16.637 ( -8.815 0.000 -5.235) 10.253 16.637 ( 8.815 0.000 -5.235) 10.253 22.387 ( -3.662 0.000 1.965) 4.156 22.387 ( 3.662 0.000 1.965) 4.156 22.431 ( -2.584 0.000 -2.498) 3.594 22.431 ( 2.584 0.000 -2.498) 3.594 22.803 ( -1.777 0.000 5.492) 5.772 22.803 ( 1.777 0.000 5.492) 5.772 22.917 ( -2.331 0.000 -5.784) 6.236 22.917 ( 2.331 0.000 -5.784) 6.236 23.367 ( -6.841 0.000 10.344) 12.402 23.367 ( 6.841 0.000 10.344) 12.402 23.428 ( -4.654 0.000 3.767) 5.987 23.428 ( 4.654 0.000 3.767) 5.987 23.765 ( -2.276 0.000 -3.111) 3.854 23.765 ( 2.276 0.000 -3.111) 3.854 23.844 ( -6.912 0.000 -10.648) 12.695 23.844 ( 6.912 0.000 -10.648) 12.695 24.720 ( -2.857 0.000 1.876) 3.418 24.720 ( 2.857 0.000 1.876) 3.418 24.735 ( -2.399 0.000 0.530) 2.456 24.735 ( 2.399 0.000 0.530) 2.456 24.859 ( -2.826 0.000 0.555) 2.880 24.859 ( 2.826 0.000 0.555) 2.880 24.877 ( -5.933 0.000 -1.102) 6.034 24.877 ( 5.933 0.000 -1.102) 6.034 25.032 ( -3.559 0.000 -0.557) 3.602 25.032 ( 3.559 0.000 -0.557) 3.602 25.034 ( -2.840 0.000 -0.981) 3.005 25.034 ( 2.840 0.000 -0.981) 3.005 25.408 ( -3.215 0.000 1.092) 3.395 25.408 ( 3.215 0.000 1.092) 3.395 25.417 ( -4.396 0.000 0.171) 4.399 25.417 ( 4.396 0.000 0.171) 4.399 ======================= Grid point 63 (26/30) ======================= q-point: ( 0.00 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 0.000 11.601 16.262) 19.976 1.126 ( 0.000 11.216 16.666) 20.088 1.315 ( 0.000 -7.801 1.315) 7.911 1.336 ( 0.000 3.448 -14.481) 14.886 1.522 ( 0.000 -11.920 6.389) 13.524 1.562 ( 0.000 -8.489 3.025) 9.012 1.595 ( 0.000 -5.174 -5.625) 7.643 1.648 ( 0.000 -6.808 -6.637) 9.508 1.999 ( 0.000 2.727 2.831) 3.930 2.016 ( 0.000 1.852 -1.320) 2.275 2.034 ( 0.000 -0.669 -1.133) 1.316 2.062 ( 0.000 -0.290 -4.145) 4.155 2.371 ( 0.000 12.036 9.538) 15.357 2.389 ( 0.000 5.665 3.008) 6.414 2.491 ( 0.000 9.593 -6.139) 11.389 2.543 ( 0.000 4.921 -1.236) 5.074 2.618 ( 0.000 -0.162 -0.590) 0.611 2.667 ( 0.000 -7.490 5.980) 9.584 2.705 ( 0.000 -6.165 -6.336) 8.841 2.760 ( 0.000 -1.271 -1.929) 2.310 2.927 ( 0.000 -0.483 2.826) 2.867 2.962 ( 0.000 5.917 4.608) 7.499 2.993 ( 0.000 -3.136 0.586) 3.191 2.998 ( 0.000 -3.447 -3.054) 4.606 3.061 ( 0.000 2.115 6.195) 6.546 3.237 ( 0.000 2.272 8.712) 9.003 3.250 ( 0.000 -0.751 -9.187) 9.218 3.268 ( 0.000 -8.928 4.566) 10.028 3.403 ( 0.000 -0.871 -3.149) 3.267 3.431 ( 0.000 4.922 3.809) 6.223 3.495 ( 0.000 5.569 -9.322) 10.858 3.502 ( 0.000 3.243 -0.869) 3.357 3.612 ( 0.000 -5.171 1.324) 5.337 3.614 ( 0.000 -7.219 0.654) 7.248 3.638 ( 0.000 -2.523 -4.650) 5.291 3.669 ( 0.000 -0.600 -3.453) 3.505 3.687 ( 0.000 -2.837 3.719) 4.678 3.736 ( 0.000 -9.990 6.207) 11.761 3.829 ( 0.000 -2.884 -7.106) 7.669 3.871 ( 0.000 -4.975 -5.804) 7.645 4.016 ( 0.000 5.668 4.081) 6.984 4.063 ( 0.000 1.485 1.218) 1.920 4.067 ( 0.000 4.716 -0.269) 4.724 4.090 ( 0.000 1.504 -1.445) 2.085 4.111 ( 0.000 3.481 2.323) 4.185 4.199 ( 0.000 5.457 -5.967) 8.086 4.237 ( 0.000 -3.933 3.727) 5.419 4.307 ( 0.000 -1.636 -2.816) 3.257 4.400 ( 0.000 8.080 1.207) 8.170 4.410 ( 0.000 2.347 2.185) 3.206 4.450 ( 0.000 1.635 -2.371) 2.880 4.469 ( 0.000 1.005 -2.711) 2.892 4.616 ( 0.000 4.318 0.971) 4.426 4.659 ( 0.000 4.686 -3.568) 5.890 4.777 ( 0.000 -6.471 0.125) 6.472 4.799 ( 0.000 -6.832 -2.446) 7.257 5.007 ( 0.000 1.629 4.654) 4.931 5.080 ( 0.000 0.310 -2.327) 2.348 5.103 ( 0.000 -5.798 1.136) 5.908 5.133 ( 0.000 -3.907 -1.773) 4.291 5.258 ( 0.000 3.139 5.003) 5.906 5.390 ( 0.000 -6.406 9.910) 11.800 5.414 ( 0.000 5.704 -10.438) 11.895 5.575 ( 0.000 -6.540 -5.631) 8.630 5.713 ( 0.000 3.345 1.140) 3.534 5.726 ( 0.000 7.036 0.034) 7.036 5.753 ( 0.000 -1.376 -0.904) 1.646 5.846 ( 0.000 -1.614 -6.134) 6.343 5.984 ( 0.000 -3.116 4.207) 5.235 5.988 ( 0.000 -1.373 2.566) 2.911 6.060 ( 0.000 4.844 -3.322) 5.874 6.090 ( 0.000 1.357 -5.241) 5.414 6.147 ( 0.000 0.158 1.371) 1.380 6.188 ( 0.000 -0.887 1.121) 1.429 6.204 ( 0.000 -1.102 -2.103) 2.374 6.206 ( 0.000 0.051 -0.678) 0.680 6.331 ( 0.000 0.371 7.589) 7.598 6.350 ( 0.000 -0.482 5.108) 5.130 6.474 ( 0.000 1.776 -3.582) 3.998 6.478 ( 0.000 -1.084 -1.518) 1.865 6.545 ( 0.000 2.658 5.816) 6.395 6.555 ( 0.000 1.203 8.156) 8.244 6.622 ( 0.000 4.058 -1.878) 4.472 6.683 ( 0.000 0.982 -1.186) 1.539 6.749 ( 0.000 7.265 -3.047) 7.878 6.818 ( 0.000 0.175 -6.744) 6.746 6.842 ( 0.000 2.190 4.972) 5.433 6.875 ( 0.000 -2.127 0.030) 2.127 6.913 ( 0.000 -3.608 1.001) 3.744 7.032 ( 0.000 -6.683 7.775) 10.252 7.112 ( 0.000 3.352 -10.419) 10.945 7.184 ( 0.000 -1.433 -6.090) 6.256 7.266 ( 0.000 5.025 3.704) 6.242 7.330 ( 0.000 3.504 0.065) 3.505 7.338 ( 0.000 1.758 6.295) 6.536 7.404 ( 0.000 -4.265 2.741) 5.070 7.482 ( 0.000 0.769 -0.614) 0.984 7.506 ( 0.000 -0.548 1.049) 1.184 7.538 ( 0.000 1.023 -1.300) 1.654 7.545 ( 0.000 -0.940 -4.373) 4.473 7.702 ( 0.000 1.353 2.331) 2.695 7.749 ( 0.000 4.344 -1.169) 4.499 7.762 ( 0.000 -3.001 0.702) 3.082 7.821 ( 0.000 -0.415 -5.971) 5.986 7.823 ( 0.000 2.895 -0.726) 2.984 7.859 ( 0.000 2.081 -4.350) 4.822 7.891 ( 0.000 -4.473 4.185) 6.126 7.956 ( 0.000 -5.490 -1.711) 5.751 8.076 ( 0.000 0.894 0.951) 1.305 8.149 ( 0.000 3.388 -5.518) 6.475 8.154 ( 0.000 -5.067 5.730) 7.649 8.277 ( 0.000 -6.350 -6.253) 8.912 8.567 ( 0.000 0.578 7.917) 7.938 8.580 ( 0.000 -0.576 8.142) 8.163 8.732 ( 0.000 1.184 -7.960) 8.048 8.773 ( 0.000 -2.392 -9.469) 9.767 9.048 ( 0.000 7.233 10.208) 12.511 9.125 ( 0.000 -0.166 10.876) 10.877 9.144 ( 0.000 7.021 0.795) 7.066 9.258 ( 0.000 -2.360 -2.270) 3.274 9.490 ( 0.000 0.967 2.981) 3.134 9.516 ( 0.000 -1.016 1.137) 1.525 9.550 ( 0.000 0.723 -2.249) 2.362 9.591 ( 0.000 -2.630 -4.244) 4.993 9.865 ( 0.000 13.145 -0.472) 13.153 9.919 ( 0.000 10.820 -7.990) 13.450 10.238 ( 0.000 -17.179 2.795) 17.405 10.312 ( 0.000 -21.279 -4.483) 21.746 12.391 ( 0.000 0.450 1.000) 1.097 12.396 ( 0.000 -0.155 1.179) 1.189 12.408 ( 0.000 0.743 -0.669) 1.000 12.424 ( 0.000 -0.457 -1.554) 1.620 12.690 ( 0.000 6.070 3.183) 6.854 12.730 ( 0.000 7.471 -0.961) 7.532 12.776 ( 0.000 -1.821 6.348) 6.604 12.868 ( 0.000 -3.962 -3.064) 5.009 13.018 ( 0.000 0.816 2.691) 2.812 13.028 ( 0.000 0.630 1.621) 1.739 13.067 ( 0.000 -0.192 -2.190) 2.199 13.074 ( 0.000 -0.417 -3.014) 3.042 13.437 ( 0.000 -0.046 3.620) 3.621 13.437 ( 0.000 -0.755 5.512) 5.563 13.514 ( 0.000 0.914 -1.540) 1.791 13.518 ( 0.000 0.004 -4.339) 4.339 15.171 ( 0.000 -0.333 2.100) 2.126 15.179 ( 0.000 -1.182 4.099) 4.266 15.230 ( 0.000 0.866 -3.463) 3.570 15.250 ( 0.000 -0.727 -2.887) 2.977 15.428 ( 0.000 0.298 1.811) 1.835 15.442 ( 0.000 -0.903 0.892) 1.269 15.447 ( 0.000 -0.052 -0.101) 0.114 15.448 ( 0.000 -0.345 0.289) 0.450 16.044 ( 0.000 7.689 1.175) 7.778 16.130 ( 0.000 5.557 -6.329) 8.422 16.204 ( 0.000 -5.631 -2.165) 6.033 16.254 ( 0.000 -4.080 -6.457) 7.638 17.114 ( 0.000 2.913 2.633) 3.927 17.129 ( 0.000 3.002 1.251) 3.252 17.202 ( 0.000 -4.252 1.544) 4.524 17.218 ( 0.000 -4.060 -0.107) 4.062 22.371 ( 0.000 5.257 -0.314) 5.267 22.404 ( 0.000 5.235 -3.622) 6.365 22.451 ( 0.000 -1.745 0.959) 1.992 22.494 ( 0.000 -1.662 -3.408) 3.792 22.879 ( 0.000 -0.058 7.097) 7.098 22.909 ( 0.000 -2.753 5.910) 6.520 23.007 ( 0.000 -0.241 -5.816) 5.821 23.022 ( 0.000 -1.173 -5.422) 5.547 23.415 ( 0.000 2.815 5.899) 6.537 23.505 ( 0.000 -4.284 6.679) 7.935 23.534 ( 0.000 3.216 -5.636) 6.490 23.621 ( 0.000 -3.996 -4.664) 6.142 23.856 ( 0.000 0.613 5.774) 5.806 23.882 ( 0.000 -1.865 6.504) 6.766 23.978 ( 0.000 2.462 -6.762) 7.196 24.023 ( 0.000 -0.883 -8.172) 8.220 24.451 ( 0.000 1.378 0.801) 1.594 24.468 ( 0.000 2.226 -0.993) 2.438 24.481 ( 0.000 -1.147 1.880) 2.202 24.516 ( 0.000 -1.678 -1.847) 2.496 24.854 ( 0.000 0.810 0.715) 1.080 24.858 ( 0.000 0.412 1.299) 1.362 24.868 ( 0.000 1.675 -0.533) 1.758 24.889 ( 0.000 -0.048 -1.899) 1.900 24.987 ( 0.000 2.085 2.202) 3.032 25.027 ( 0.000 3.198 -1.554) 3.555 25.099 ( 0.000 -7.952 4.115) 8.954 25.156 ( 0.000 -7.898 -1.954) 8.137 25.585 ( 0.000 7.007 1.022) 7.081 25.608 ( 0.000 7.699 -1.533) 7.850 25.696 ( 0.000 -2.825 1.904) 3.407 25.727 ( 0.000 -3.028 -1.301) 3.295 ======================= Grid point 64 (27/30) ======================= q-point: ( 0.12 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 8.743 10.268 14.696) 19.946 1.208 ( 7.889 10.555 14.695) 19.738 1.371 ( 5.560 -7.055 0.518) 8.997 1.402 ( 6.451 2.454 -13.032) 14.747 1.559 ( 4.119 -11.993 7.238) 14.601 1.594 ( 3.301 -6.983 2.952) 8.269 1.661 ( 6.377 -4.381 -6.324) 9.992 1.702 ( 5.159 -6.076 -6.312) 10.168 2.003 ( 0.531 2.874 0.095) 2.924 2.029 ( 0.672 1.082 -2.510) 2.815 2.046 ( 1.769 -0.155 0.498) 1.844 2.089 ( 2.441 -1.401 -4.016) 4.903 2.356 ( -0.798 11.433 6.938) 13.397 2.377 ( -0.906 5.437 2.080) 5.891 2.502 ( 0.408 7.421 -3.421) 8.182 2.552 ( -0.156 0.463 1.223) 1.318 2.567 ( -3.255 3.496 -0.437) 4.797 2.656 ( -4.127 -2.801 -5.475) 7.406 2.700 ( 1.626 -7.789 2.739) 8.415 2.763 ( 0.639 -2.276 -1.253) 2.675 2.892 ( -2.538 2.619 3.292) 4.913 2.916 ( -3.503 4.101 1.807) 5.688 2.978 ( -1.435 0.970 1.799) 2.498 3.011 ( 0.523 -1.885 -0.135) 1.960 3.069 ( -0.892 2.533 4.309) 5.077 3.211 ( -0.800 -0.596 6.104) 6.185 3.228 ( -3.399 -1.524 -6.852) 7.799 3.251 ( -1.960 -6.987 3.231) 7.944 3.392 ( -1.987 -0.885 -1.128) 2.450 3.420 ( -0.620 3.312 4.035) 5.257 3.469 ( -1.258 4.854 -6.942) 8.564 3.489 ( -2.322 2.922 -1.097) 3.890 3.549 ( -5.031 -4.963 1.510) 7.227 3.600 ( -3.059 -8.367 1.056) 8.971 3.625 ( -1.866 -5.949 -1.350) 6.379 3.631 ( -1.422 -3.043 -4.206) 5.382 3.722 ( 2.296 -0.286 1.926) 3.010 3.734 ( 0.626 -6.058 2.675) 6.651 3.828 ( 0.090 -3.738 -5.634) 6.762 3.851 ( -1.095 -4.726 -5.513) 7.344 4.003 ( -3.050 3.076 3.822) 5.777 4.015 ( -4.505 1.219 1.845) 5.019 4.051 ( -3.495 3.167 -0.927) 4.807 4.069 ( -1.352 3.442 -2.649) 4.550 4.110 ( 0.960 5.386 3.344) 6.412 4.196 ( -0.182 4.855 -4.470) 6.602 4.257 ( 1.513 -2.417 2.765) 3.972 4.312 ( 0.241 -2.770 -2.868) 3.994 4.408 ( 1.120 5.130 1.498) 5.460 4.417 ( 1.813 5.536 1.376) 5.986 4.450 ( 0.609 2.268 -2.067) 3.128 4.482 ( 1.331 1.565 -3.958) 4.459 4.654 ( 3.228 3.226 1.782) 4.900 4.695 ( 2.836 3.744 -2.404) 5.276 4.791 ( 1.633 -5.495 0.591) 5.763 4.813 ( 1.537 -4.832 -1.893) 5.413 4.999 ( -0.845 1.345 4.095) 4.393 5.071 ( -0.844 -0.306 -2.658) 2.805 5.093 ( -1.075 -5.779 0.925) 5.951 5.116 ( -1.533 -4.246 -1.372) 4.718 5.247 ( -0.872 3.441 4.826) 5.990 5.374 ( -1.279 -4.293 7.157) 8.443 5.407 ( -0.952 3.620 -7.528) 8.407 5.564 ( -1.131 -6.610 -5.110) 8.431 5.699 ( -1.368 1.597 2.481) 3.252 5.714 ( -1.023 1.639 -0.754) 2.074 5.767 ( 0.968 1.570 -1.071) 2.133 5.839 ( -0.683 -1.887 -5.574) 5.924 5.968 ( 0.004 3.830 2.905) 4.807 6.019 ( 1.982 -0.737 -0.565) 2.189 6.072 ( 1.179 0.126 -0.845) 1.456 6.091 ( -1.203 1.159 -1.831) 2.478 6.147 ( 0.036 1.317 1.276) 1.834 6.182 ( -0.274 -2.466 -0.207) 2.489 6.203 ( 0.979 -0.616 -0.485) 1.254 6.227 ( 0.488 -1.354 -2.265) 2.684 6.332 ( -0.362 2.495 3.758) 4.526 6.359 ( 2.387 0.172 2.738) 3.637 6.404 ( -2.447 2.665 -0.311) 3.631 6.452 ( -1.755 -0.307 0.939) 2.014 6.562 ( 1.241 3.432 1.720) 4.035 6.608 ( 4.157 2.944 5.089) 7.200 6.671 ( -0.843 2.495 -2.771) 3.823 6.715 ( 4.644 0.368 -3.616) 5.897 6.744 ( -0.759 5.546 3.460) 6.581 6.839 ( 2.435 -0.954 -2.604) 3.690 6.858 ( 1.283 0.869 1.050) 1.872 6.897 ( 1.091 -3.536 -2.548) 4.493 6.933 ( 1.921 -2.699 2.127) 3.937 7.021 ( 0.172 -4.254 6.945) 8.146 7.115 ( 0.491 1.457 -8.633) 8.769 7.184 ( 0.134 -1.061 -5.524) 5.626 7.270 ( 0.327 4.855 3.533) 6.013 7.323 ( -0.372 1.562 -0.114) 1.609 7.343 ( 0.125 1.543 5.309) 5.530 7.404 ( 0.142 -4.733 1.833) 5.077 7.477 ( -0.077 0.959 0.528) 1.098 7.520 ( 1.211 -0.898 1.805) 2.352 7.548 ( 1.253 1.228 -2.964) 3.444 7.580 ( 2.916 -0.828 -2.872) 4.176 7.702 ( 0.144 2.073 1.100) 2.351 7.723 ( -1.547 3.155 -1.395) 3.780 7.768 ( -0.429 -1.298 -0.001) 1.367 7.802 ( -1.134 -1.716 -3.018) 3.652 7.838 ( 0.461 1.245 -1.028) 1.679 7.866 ( 0.707 1.895 -3.137) 3.732 7.883 ( -0.549 -3.038 3.286) 4.509 7.952 ( -0.307 -5.388 -2.265) 5.853 8.072 ( -0.510 2.064 1.361) 2.524 8.130 ( -0.807 2.934 -2.609) 4.008 8.160 ( -0.643 -3.305 3.183) 4.633 8.265 ( -1.470 -5.140 -5.237) 7.484 8.532 ( -1.917 1.680 5.238) 5.826 8.592 ( -0.144 -3.170 7.623) 8.257 8.673 ( -4.451 2.790 -7.242) 8.946 8.752 ( -2.716 -4.233 -7.303) 8.867 9.014 ( -3.149 7.169 9.693) 12.461 9.076 ( -4.396 2.815 8.139) 9.670 9.116 ( -3.043 3.565 3.394) 5.787 9.221 ( -4.065 -2.849 -2.230) 5.442 9.509 ( 2.099 1.336 3.698) 4.457 9.549 ( 2.459 -1.763 0.848) 3.142 9.581 ( 3.154 0.922 -2.448) 4.098 9.616 ( 2.309 -1.714 -3.760) 4.734 9.871 ( 0.476 11.917 -0.751) 11.950 9.910 ( -0.750 8.494 -6.464) 10.700 10.191 ( -6.268 -15.011 2.068) 16.398 10.223 ( -5.832 -15.508 -0.792) 16.587 12.396 ( 0.712 0.747 1.064) 1.483 12.414 ( 1.663 -0.410 1.476) 2.261 12.417 ( 1.208 1.426 -0.722) 2.004 12.456 ( 2.593 -1.646 -2.403) 3.899 12.686 ( -0.373 5.569 2.886) 6.284 12.723 ( -0.498 5.927 -0.190) 5.951 12.775 ( -0.361 -1.294 5.529) 5.690 12.867 ( -0.299 -4.676 -3.185) 5.665 13.015 ( -0.147 0.867 2.129) 2.303 13.023 ( -0.170 0.656 1.164) 1.347 13.065 ( -0.135 -0.478 -1.947) 2.009 13.074 ( 0.016 -0.931 -2.616) 2.777 13.399 ( -3.639 0.065 4.776) 6.005 13.408 ( -2.792 -0.182 3.429) 4.426 13.471 ( -4.048 1.366 -1.665) 4.585 13.487 ( -3.016 -0.430 -4.081) 5.093 15.180 ( 0.367 -0.113 3.190) 3.213 15.183 ( 1.156 -0.127 1.140) 1.629 15.237 ( 1.014 0.025 -2.265) 2.482 15.252 ( 0.855 -1.052 -2.238) 2.616 15.442 ( 2.247 2.732 1.626) 3.893 15.450 ( 0.636 1.300 0.644) 1.584 15.479 ( 2.169 -0.873 1.933) 3.034 15.520 ( 5.097 -3.266 -1.825) 6.323 16.059 ( 1.548 6.873 1.155) 7.139 16.132 ( 0.442 5.214 -5.113) 7.316 16.209 ( 0.534 -5.183 -2.005) 5.583 16.258 ( 0.645 -4.168 -6.061) 7.384 17.022 ( -9.584 3.316 2.341) 10.408 17.031 ( -8.659 4.249 1.273) 9.729 17.113 ( -8.346 -3.983 3.119) 9.759 17.146 ( -6.873 -4.623 -0.419) 8.294 22.370 ( 0.019 5.811 0.089) 5.812 22.407 ( 0.332 5.301 -3.530) 6.378 22.461 ( 0.993 -1.945 0.845) 2.342 22.500 ( 0.521 -1.667 -2.970) 3.446 22.862 ( -2.046 0.102 6.106) 6.441 22.893 ( -1.496 -2.652 5.251) 6.070 22.974 ( -3.461 -0.867 -3.910) 5.293 23.000 ( -2.422 -3.436 -3.952) 5.770 23.396 ( -1.669 1.724 5.281) 5.801 23.410 ( -6.651 1.501 6.576) 9.472 23.530 ( -0.722 -0.705 -4.016) 4.141 23.562 ( -4.386 -2.838 -4.812) 7.103 23.814 ( -2.401 0.670 9.862) 10.172 23.836 ( -3.961 -1.333 7.048) 8.194 23.976 ( -1.244 3.072 -7.888) 8.556 24.033 ( 0.300 -1.479 -10.785) 10.890 24.492 ( 3.795 1.271 1.360) 4.227 24.509 ( 3.987 1.298 0.612) 4.237 24.542 ( 4.928 -0.356 0.030) 4.941 24.585 ( 5.417 -2.445 -3.482) 6.888 24.856 ( 0.207 0.654 1.437) 1.592 24.863 ( 0.615 0.148 0.735) 0.970 24.876 ( 0.692 1.240 -0.402) 1.476 24.891 ( -0.007 -0.095 -1.954) 1.956 24.972 ( -1.113 3.105 1.637) 3.682 25.005 ( -1.421 4.094 -1.239) 4.507 25.106 ( 0.010 -8.242 2.829) 8.714 25.144 ( -1.080 -7.753 -1.041) 7.897 25.541 ( -3.957 7.102 1.662) 8.298 25.564 ( -4.046 7.233 -0.501) 8.303 25.667 ( -2.957 -2.867 0.885) 4.213 25.689 ( -3.647 -2.956 -1.302) 4.872 ======================= Grid point 65 (28/30) ======================= q-point: ( 0.25 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 13.057 7.167 10.779) 18.386 1.406 ( 11.575 8.659 10.660) 17.961 1.514 ( 8.539 -5.024 -1.473) 10.017 1.568 ( 9.623 -0.862 -9.413) 13.489 1.684 ( 8.512 -8.951 9.554) 15.616 1.704 ( 7.900 -4.626 1.999) 9.370 1.810 ( 7.784 -1.779 -5.696) 9.808 1.833 ( 7.876 -3.511 -5.809) 10.397 2.015 ( 0.427 2.173 -1.241) 2.539 2.051 ( 1.895 0.492 -3.988) 4.443 2.089 ( 2.144 -1.309 -1.270) 2.815 2.147 ( 3.268 -3.305 -5.290) 7.041 2.348 ( -0.452 3.587 2.734) 4.533 2.371 ( 0.728 7.001 2.711) 7.542 2.465 ( -4.171 -0.692 -0.261) 4.236 2.509 ( -1.675 4.118 1.793) 4.794 2.543 ( -3.402 -0.111 -2.127) 4.014 2.582 ( 0.319 8.175 -4.500) 9.337 2.724 ( 0.035 -7.967 4.187) 9.000 2.777 ( -0.434 -4.723 0.104) 4.744 2.844 ( -2.851 5.064 4.056) 7.087 2.867 ( -0.235 6.192 0.977) 6.273 2.947 ( -1.804 0.822 4.392) 4.819 2.975 ( -4.545 8.219 3.334) 9.967 3.030 ( -0.632 -0.679 -2.438) 2.608 3.106 ( -7.735 4.440 -6.358) 10.953 3.179 ( -5.332 -7.609 3.197) 9.826 3.217 ( -1.618 -4.326 -1.560) 4.875 3.331 ( -4.245 -1.116 3.443) 5.579 3.375 ( -5.912 0.491 2.376) 6.391 3.391 ( -6.655 -0.120 -0.198) 6.659 3.454 ( -3.201 -1.765 -1.208) 3.850 3.471 ( 0.874 -5.820 3.784) 6.997 3.509 ( -4.658 -7.287 4.567) 9.780 3.582 ( -1.972 -1.731 -3.302) 4.217 3.630 ( 1.788 -4.239 -7.522) 8.817 3.750 ( 0.638 -0.600 1.093) 1.401 3.772 ( 1.869 0.954 1.206) 2.420 3.830 ( 0.765 -2.094 -2.739) 3.532 3.860 ( 0.433 -1.623 -4.458) 4.764 3.910 ( -4.031 -0.294 3.893) 5.611 3.939 ( -2.844 -2.408 -0.648) 3.783 3.962 ( -4.738 1.429 -2.518) 5.553 4.009 ( -2.906 -1.201 -4.736) 5.685 4.135 ( -0.036 6.926 2.940) 7.524 4.178 ( -1.955 4.535 -1.452) 5.148 4.248 ( -2.605 -0.861 2.940) 4.021 4.280 ( -3.792 -2.239 -0.562) 4.440 4.456 ( 3.495 5.475 2.014) 6.801 4.489 ( 4.776 3.282 0.144) 5.797 4.491 ( 3.906 6.097 -1.560) 7.407 4.547 ( 5.155 2.582 -4.685) 7.429 4.724 ( 3.748 1.976 2.523) 4.931 4.743 ( 2.077 1.426 1.170) 2.778 4.841 ( 2.825 -3.351 -0.196) 4.387 4.855 ( 2.628 -2.986 -1.251) 4.169 4.976 ( -1.289 0.614 3.025) 3.345 5.046 ( -1.765 -1.294 -3.111) 3.804 5.063 ( -1.817 -5.045 1.141) 5.483 5.079 ( -2.118 -4.082 -0.449) 4.620 5.232 ( -0.441 3.213 4.014) 5.161 5.347 ( -1.625 -5.355 8.259) 9.976 5.373 ( -2.242 4.320 -8.413) 9.719 5.526 ( -3.165 -6.472 -4.898) 8.712 5.667 ( -1.286 -0.133 5.216) 5.373 5.702 ( 0.282 -1.880 -0.037) 1.902 5.784 ( 0.939 1.802 -1.971) 2.831 5.833 ( 0.447 -2.373 -5.864) 6.342 5.950 ( -2.796 5.771 3.065) 7.108 6.018 ( -3.175 1.798 -2.948) 4.690 6.081 ( 1.358 -1.931 1.439) 2.765 6.119 ( 1.697 -3.804 0.671) 4.219 6.159 ( 1.675 3.882 -0.700) 4.285 6.181 ( -0.945 -0.375 -2.223) 2.445 6.201 ( -0.287 -0.248 -1.989) 2.025 6.229 ( 2.686 -0.257 -3.727) 4.601 6.350 ( 0.494 5.392 1.360) 5.583 6.374 ( 1.089 5.694 0.383) 5.810 6.451 ( 5.102 -2.210 2.032) 5.920 6.471 ( 3.262 1.521 -0.232) 3.607 6.591 ( 1.400 2.315 2.199) 3.486 6.649 ( -1.047 -3.133 3.946) 5.146 6.670 ( 1.404 6.802 -0.778) 6.988 6.699 ( -1.930 4.494 0.169) 4.894 6.763 ( -1.010 0.464 -4.097) 4.245 6.849 ( -2.227 2.643 -5.186) 6.232 6.875 ( 0.067 -5.418 1.313) 5.575 6.919 ( 1.367 -4.744 -2.640) 5.599 6.991 ( 4.109 0.044 5.407) 6.791 7.070 ( 3.949 -5.095 5.739) 8.631 7.143 ( 2.473 2.564 -6.613) 7.511 7.199 ( 1.733 -0.215 -4.802) 5.109 7.276 ( 0.261 3.612 3.506) 5.040 7.319 ( -0.254 -2.164 -2.885) 3.615 7.342 ( 0.181 -1.909 5.158) 5.503 7.410 ( 0.430 -4.761 -0.584) 4.816 7.494 ( 1.892 1.767 2.964) 3.935 7.544 ( 1.176 0.550 0.994) 1.634 7.585 ( 2.490 0.116 0.327) 2.514 7.645 ( 3.307 -2.500 -3.638) 5.516 7.701 ( -0.552 2.546 0.092) 2.607 7.711 ( 0.530 2.078 -0.579) 2.221 7.746 ( -1.580 -1.427 -0.170) 2.136 7.770 ( -2.042 -2.644 -2.428) 4.130 7.848 ( 0.629 0.276 2.220) 2.324 7.869 ( 0.413 0.843 -0.761) 1.208 7.887 ( 0.400 0.460 -0.222) 0.649 7.948 ( -0.019 -4.389 -3.038) 5.338 8.053 ( -1.485 3.268 2.414) 4.326 8.111 ( -1.912 4.074 -3.017) 5.418 8.125 ( -2.437 -2.071 3.642) 4.847 8.211 ( -3.941 -2.016 -4.141) 6.062 8.505 ( -0.893 1.281 2.957) 3.344 8.573 ( -1.443 -1.797 2.783) 3.614 8.603 ( -2.169 -0.099 -2.436) 3.263 8.676 ( -4.442 -4.117 -3.716) 7.105 8.941 ( -4.003 5.279 7.737) 10.186 8.977 ( -5.247 2.945 6.659) 8.975 9.031 ( -5.276 1.513 3.360) 6.435 9.102 ( -7.548 -2.679 -0.602) 8.032 9.564 ( 3.296 1.240 4.673) 5.852 9.600 ( 2.672 -1.801 2.238) 3.923 9.654 ( 3.726 1.032 -3.234) 5.041 9.667 ( 2.497 0.117 -2.096) 3.262 9.872 ( -0.425 8.589 -1.248) 8.690 9.905 ( 0.406 3.873 -4.596) 6.024 10.026 ( -7.905 -6.201 6.344) 11.882 10.135 ( -4.343 -10.518 -4.132) 12.106 12.422 ( 1.946 1.035 2.070) 3.023 12.446 ( 1.932 -0.628 2.300) 3.069 12.465 ( 3.070 1.717 -1.204) 3.718 12.510 ( 2.548 -1.811 -2.574) 4.049 12.677 ( -0.581 4.448 2.489) 5.130 12.713 ( -0.635 1.841 1.297) 2.340 12.757 ( -1.306 0.041 2.895) 3.176 12.848 ( -1.760 -5.229 -3.906) 6.760 13.020 ( 0.883 0.771 1.236) 1.703 13.035 ( 1.425 0.205 0.675) 1.590 13.065 ( 0.274 -0.590 -1.499) 1.634 13.079 ( 0.550 -1.425 -2.042) 2.550 13.311 ( -4.905 1.336 3.602) 6.231 13.338 ( -4.092 -0.586 2.840) 5.015 13.376 ( -5.252 2.206 -2.239) 6.120 13.411 ( -4.548 -0.898 -3.996) 6.120 15.204 ( 2.104 1.907 1.690) 3.305 15.215 ( 2.330 1.775 0.366) 2.952 15.275 ( 2.782 -1.357 -0.396) 3.121 15.302 ( 4.127 -2.763 -2.664) 5.636 15.450 ( -0.790 2.322 2.506) 3.506 15.479 ( 0.691 2.815 1.847) 3.437 15.511 ( 0.733 0.320 1.773) 1.945 15.600 ( 2.347 -4.048 -5.081) 6.908 16.108 ( 3.493 4.696 2.037) 6.197 16.162 ( 3.015 4.500 -2.264) 5.871 16.230 ( 1.931 -3.955 -0.549) 4.435 16.292 ( 3.116 -4.398 -5.466) 7.677 16.790 ( -12.583 4.982 3.534) 13.987 16.827 ( -11.498 4.929 -0.344) 12.514 16.910 ( -11.744 -4.292 4.174) 13.182 16.970 ( -10.448 -5.555 -1.744) 11.961 22.379 ( 1.029 6.501 0.883) 6.641 22.421 ( 1.239 5.482 -3.315) 6.525 22.484 ( 1.198 -1.622 0.554) 2.091 22.510 ( 0.359 -0.621 -1.914) 2.043 22.799 ( -3.943 -0.268 4.480) 5.974 22.847 ( -3.329 -2.895 2.151) 4.908 22.883 ( -5.388 -4.177 0.233) 6.822 22.923 ( -4.959 -6.887 -0.795) 8.524 23.325 ( -1.283 5.110 7.130) 8.866 23.371 ( -0.339 1.778 4.768) 5.100 23.508 ( -0.740 -2.235 -3.706) 4.391 23.523 ( -0.155 -2.354 -2.901) 3.740 23.759 ( -3.148 0.924 7.231) 7.940 23.774 ( -1.937 -0.071 8.844) 9.054 23.927 ( -3.426 4.548 -8.972) 10.626 24.016 ( -2.333 -2.738 -13.040) 13.527 24.579 ( 4.786 1.386 1.801) 5.298 24.603 ( 5.303 0.893 0.655) 5.418 24.639 ( 4.676 -0.330 -0.544) 4.720 24.683 ( 4.384 -2.334 -3.651) 6.164 24.857 ( -0.438 1.331 0.650) 1.544 24.863 ( -1.835 1.739 0.045) 2.529 24.883 ( 0.839 -0.215 1.186) 1.469 24.901 ( 1.107 -0.996 -0.786) 1.684 24.959 ( -0.267 2.781 1.685) 3.262 24.993 ( 0.259 2.526 -1.036) 2.742 25.087 ( -1.374 -5.985 0.603) 6.171 25.117 ( -1.983 -6.001 -1.780) 6.566 25.454 ( -4.303 5.889 3.158) 7.948 25.477 ( -4.187 5.278 1.367) 6.875 25.586 ( -5.117 -2.523 -0.631) 5.740 25.598 ( -5.163 -2.346 -1.387) 5.838 ======================= Grid point 66 (29/30) ======================= q-point: ( 0.38 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 11.231 3.202 6.356) 13.296 1.628 ( 10.326 5.286 4.885) 12.587 1.688 ( 8.502 -4.209 -0.384) 9.494 1.739 ( 7.151 -2.961 -5.387) 9.430 1.861 ( 6.826 -0.571 1.820) 7.087 1.879 ( 8.618 -2.097 4.913) 10.139 1.922 ( 3.055 -1.719 -1.729) 3.909 1.974 ( 5.090 2.029 -2.837) 6.170 2.011 ( -0.343 -1.411 0.202) 1.466 2.098 ( 2.418 -3.513 1.147) 4.416 2.132 ( 3.271 2.515 -9.491) 10.349 2.212 ( 2.957 -2.927 -7.614) 8.677 2.329 ( -1.110 2.978 2.105) 3.812 2.396 ( -2.117 3.755 -3.461) 5.528 2.417 ( 3.471 -3.123 3.472) 5.818 2.449 ( 0.492 -2.417 0.398) 2.499 2.555 ( 0.392 4.214 0.572) 4.271 2.575 ( -3.285 7.079 -0.493) 7.820 2.682 ( -5.028 -3.691 2.681) 6.789 2.714 ( -4.956 0.658 0.288) 5.008 2.781 ( -1.070 1.951 6.553) 6.921 2.895 ( 1.020 3.117 0.228) 3.288 2.913 ( -2.806 0.094 -0.388) 2.835 2.919 ( -0.108 6.003 0.792) 6.056 3.001 ( -0.186 4.652 -0.120) 4.657 3.026 ( -2.073 -3.771 -0.135) 4.305 3.064 ( -3.040 -2.073 2.033) 4.204 3.139 ( -4.467 -3.619 -4.564) 7.341 3.186 ( -7.547 0.382 2.916) 8.100 3.222 ( -8.814 0.007 -0.075) 8.814 3.262 ( -7.584 -4.849 3.342) 9.602 3.322 ( -9.247 -4.114 -1.792) 10.278 3.508 ( 4.484 -1.485 4.037) 6.214 3.540 ( 5.294 -4.926 6.133) 9.482 3.601 ( 2.964 0.944 -4.879) 5.787 3.680 ( 2.783 -4.937 -6.729) 8.798 3.720 ( -4.219 2.582 0.493) 4.971 3.754 ( -2.941 3.479 -1.896) 4.934 3.821 ( -5.944 -4.366 -0.455) 7.389 3.837 ( -2.545 -3.318 -2.063) 4.663 3.865 ( 2.226 1.809 0.865) 2.996 3.922 ( 2.082 0.298 -2.081) 2.959 3.952 ( 3.832 -1.754 0.036) 4.215 4.012 ( 1.773 -2.883 -4.182) 5.380 4.092 ( -3.176 3.864 1.681) 5.276 4.124 ( -3.647 3.677 -0.861) 5.250 4.176 ( -4.279 -1.794 1.649) 4.924 4.193 ( -4.282 -0.915 0.359) 4.393 4.535 ( 4.080 6.766 3.787) 8.762 4.566 ( 3.520 8.761 1.152) 9.512 4.585 ( 4.083 3.819 0.465) 5.610 4.643 ( 3.516 4.774 -3.206) 6.740 4.783 ( 2.219 -2.820 1.713) 3.976 4.786 ( 2.231 -1.496 1.882) 3.280 4.865 ( -0.195 -4.643 -0.410) 4.665 4.901 ( -0.137 -5.235 -1.634) 5.486 4.971 ( 1.690 1.434 1.956) 2.956 5.009 ( -1.124 -1.204 -1.271) 2.080 5.032 ( -1.162 -2.358 1.657) 3.107 5.043 ( -1.532 -2.146 0.194) 2.644 5.243 ( 1.897 2.308 2.514) 3.905 5.305 ( -2.150 -2.722 5.371) 6.394 5.332 ( -2.068 2.092 -3.222) 4.363 5.435 ( -5.660 -3.338 -2.698) 7.103 5.681 ( 2.877 -0.866 4.875) 5.727 5.735 ( 3.140 -2.766 1.130) 4.335 5.813 ( 1.921 0.233 -2.095) 2.852 5.864 ( 1.304 -1.729 -4.838) 5.301 5.876 ( -2.464 1.542 -0.860) 3.031 5.938 ( -4.540 -0.235 -2.717) 5.296 6.025 ( -5.888 -3.671 -3.245) 7.660 6.060 ( -5.370 -3.633 -4.997) 8.186 6.208 ( 3.368 4.877 0.514) 5.949 6.239 ( 4.510 4.618 -2.026) 6.766 6.261 ( 5.134 0.290 1.734) 5.426 6.324 ( 2.180 1.003 -1.908) 3.065 6.345 ( 3.120 7.533 2.313) 8.476 6.392 ( 0.167 6.777 -1.813) 7.018 6.509 ( -0.802 -2.298 2.252) 3.316 6.552 ( 1.764 -1.993 -1.428) 3.021 6.582 ( -0.080 6.487 5.081) 8.240 6.634 ( -0.523 0.578 0.979) 1.251 6.676 ( 0.633 2.680 -1.169) 2.991 6.696 ( -0.569 2.489 -0.363) 2.579 6.730 ( 0.603 0.388 -3.141) 3.222 6.798 ( -2.787 2.380 -5.159) 6.328 6.858 ( -1.449 -7.260 -0.667) 7.433 6.909 ( -2.220 -6.695 -4.179) 8.198 7.069 ( 3.600 3.520 5.570) 7.508 7.143 ( 2.517 0.637 3.596) 4.436 7.187 ( 1.481 4.281 -2.554) 5.200 7.251 ( 2.327 1.160 -3.812) 4.615 7.285 ( 0.908 -2.128 1.803) 2.933 7.327 ( 2.007 -6.697 -2.871) 7.558 7.350 ( 0.423 -6.187 3.509) 7.125 7.416 ( -0.096 -5.015 -1.916) 5.369 7.546 ( 3.226 1.915 3.338) 5.022 7.575 ( 2.139 1.573 1.384) 2.994 7.633 ( 1.741 -1.031 3.187) 3.775 7.677 ( -0.887 -0.312 -0.827) 1.252 7.700 ( -1.494 -0.721 0.472) 1.725 7.708 ( 0.985 -3.126 -0.216) 3.285 7.719 ( -0.821 -2.440 0.571) 2.637 7.736 ( -0.976 -1.623 -2.047) 2.789 7.873 ( 2.095 1.958 1.548) 3.259 7.892 ( 1.432 3.074 -0.904) 3.509 7.899 ( 1.426 0.176 -0.364) 1.483 7.951 ( 0.193 -2.123 -3.615) 4.197 8.017 ( -1.782 2.842 2.336) 4.087 8.049 ( -3.296 0.410 1.626) 3.698 8.076 ( -3.199 3.150 -2.683) 5.230 8.122 ( -4.806 0.458 -4.181) 6.387 8.499 ( 0.526 1.556 3.326) 3.709 8.555 ( -0.257 -0.724 0.515) 0.925 8.576 ( -1.181 -1.913 -0.605) 2.328 8.596 ( -3.442 -2.002 -0.282) 3.992 8.874 ( -2.302 2.403 5.538) 6.461 8.892 ( -2.941 1.273 4.812) 5.782 8.929 ( -4.614 0.614 2.642) 5.352 8.959 ( -6.316 -1.558 1.542) 6.686 9.630 ( 3.230 0.948 5.213) 6.205 9.649 ( 2.279 -0.761 3.525) 4.266 9.698 ( 0.632 0.807 1.503) 1.819 9.710 ( 1.479 0.789 -1.704) 2.390 9.863 ( -0.385 6.234 -0.514) 6.267 9.899 ( -2.675 -0.100 3.832) 4.674 9.936 ( 0.673 -0.831 -5.585) 5.687 10.053 ( -4.017 -6.856 -7.146) 10.687 12.468 ( 2.602 1.140 3.146) 4.239 12.488 ( 2.247 -0.286 3.522) 4.188 12.522 ( 2.251 1.436 -0.973) 2.842 12.543 ( 0.698 -0.760 -0.031) 1.032 12.664 ( -0.587 3.401 2.653) 4.353 12.693 ( -1.346 -0.148 3.331) 3.596 12.740 ( -0.125 -1.092 -3.055) 3.247 12.803 ( -2.572 -4.918 -4.863) 7.379 13.048 ( 1.822 0.804 1.103) 2.276 13.073 ( 2.252 0.076 -0.607) 2.334 13.083 ( 1.583 -0.588 -0.441) 1.745 13.097 ( 1.099 -1.213 -1.095) 1.969 13.227 ( -3.004 1.701 1.782) 3.885 13.259 ( -3.644 -0.640 1.468) 3.981 13.278 ( -4.482 2.273 -2.455) 5.593 13.317 ( -4.793 -0.981 -3.791) 6.189 15.256 ( 3.248 2.794 1.748) 4.627 15.282 ( 4.251 3.466 0.119) 5.486 15.339 ( 3.485 -1.718 1.171) 4.058 15.380 ( 1.099 -0.816 -1.128) 1.773 15.433 ( 1.555 0.169 -0.343) 1.601 15.460 ( -2.373 2.290 2.151) 3.937 15.497 ( -2.062 0.979 0.388) 2.316 15.600 ( -2.237 -4.204 -6.742) 8.255 16.199 ( 5.891 3.074 3.670) 7.591 16.253 ( 5.969 4.025 -0.112) 7.200 16.297 ( 5.009 -3.155 2.456) 6.409 16.377 ( 4.908 -4.204 -3.427) 7.315 16.565 ( -9.657 4.321 2.428) 10.854 16.610 ( -10.091 5.073 -1.972) 11.465 16.678 ( -11.329 -4.200 3.905) 12.698 16.760 ( -10.577 -5.839 -3.488) 12.575 22.412 ( 2.306 6.509 1.381) 7.042 22.454 ( 1.996 5.365 -2.820) 6.382 22.501 ( 0.054 0.947 -0.103) 0.954 22.506 ( -0.856 2.396 -0.473) 2.588 22.732 ( -2.384 -2.695 3.624) 5.107 22.776 ( -3.742 -4.757 2.704) 6.629 22.789 ( -3.066 -6.482 -0.967) 7.236 22.831 ( -4.046 -8.598 -1.145) 9.571 23.349 ( 3.216 5.037 8.136) 10.095 23.393 ( 2.358 1.698 5.806) 6.492 23.495 ( -1.830 -0.270 3.174) 3.673 23.509 ( -1.769 -1.097 1.534) 2.586 23.741 ( 1.905 0.705 -1.091) 2.306 23.750 ( 0.071 0.278 1.760) 1.783 23.854 ( -3.869 3.808 -8.455) 10.048 23.939 ( -5.291 -2.872 -12.761) 14.110 24.669 ( 4.293 1.601 2.148) 5.061 24.708 ( 5.084 1.131 -0.525) 5.234 24.721 ( 3.729 -0.640 0.569) 3.826 24.761 ( 3.531 -0.757 -2.074) 4.164 24.815 ( -2.559 2.399 1.723) 3.908 24.838 ( -1.338 2.074 -0.836) 2.606 24.888 ( -2.667 -2.792 1.031) 3.997 24.897 ( -0.169 -2.407 0.100) 2.415 24.973 ( 2.206 1.290 1.941) 3.209 25.010 ( 1.033 -0.054 -0.506) 1.152 25.059 ( -2.303 -2.140 -2.118) 3.791 25.071 ( -1.777 -1.711 -2.421) 3.456 25.398 ( -1.012 2.817 3.218) 4.394 25.416 ( -1.745 2.292 2.173) 3.608 25.483 ( -4.818 -1.005 -0.611) 4.959 25.499 ( -4.830 -1.471 -1.432) 5.248 ======================= Grid point 67 (30/30) ======================= q-point: (-0.50 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( -2.880 1.428 3.526) 4.772 1.734 ( 2.880 1.428 3.526) 4.772 1.807 ( -3.339 -2.716 -2.643) 5.051 1.807 ( 3.339 -2.716 -2.643) 5.051 1.902 ( -0.780 1.073 1.708) 2.162 1.902 ( 0.780 1.073 1.708) 2.162 1.971 ( -3.844 -3.130 -3.792) 6.241 1.971 ( 3.844 -3.130 -3.792) 6.241 2.134 ( -8.661 3.358 2.007) 9.503 2.134 ( 8.661 3.358 2.007) 9.503 2.176 ( -1.543 0.533 -1.370) 2.132 2.176 ( 1.543 0.533 -1.370) 2.132 2.401 ( -4.451 2.967 -0.573) 5.380 2.401 ( 4.451 2.967 -0.573) 5.380 2.435 ( -8.516 0.542 -3.377) 9.177 2.435 ( 8.516 0.542 -3.377) 9.177 2.556 ( -4.641 -1.393 2.642) 5.519 2.556 ( 4.641 -1.393 2.642) 5.519 2.589 ( -4.145 -2.827 -0.400) 5.034 2.589 ( 4.145 -2.827 -0.400) 5.034 2.847 ( -4.968 2.655 3.285) 6.521 2.847 ( 4.968 2.655 3.285) 6.521 2.908 ( -2.308 -0.537 -1.537) 2.825 2.908 ( 2.308 -0.538 -1.537) 2.825 3.011 ( -1.887 3.115 5.056) 6.231 3.011 ( 1.887 3.115 5.056) 6.231 3.082 ( -3.776 2.095 -0.271) 4.327 3.082 ( 3.776 2.095 -0.271) 4.327 3.127 ( -4.531 -2.494 1.629) 5.423 3.127 ( 4.531 -2.494 1.629) 5.423 3.161 ( -5.383 -4.556 -3.712) 7.969 3.161 ( 5.383 -4.556 -3.712) 7.969 3.611 ( -4.678 1.076 2.096) 5.238 3.611 ( 4.678 1.076 2.096) 5.238 3.661 ( -2.774 -1.342 1.370) 3.372 3.661 ( 2.774 -1.342 1.370) 3.373 3.686 ( -3.484 -1.566 -1.994) 4.309 3.686 ( 3.484 -1.566 -1.994) 4.309 3.764 ( -3.437 -4.763 -6.052) 8.434 3.764 ( 3.437 -4.763 -6.052) 8.434 3.949 ( -4.387 3.996 2.090) 6.291 3.949 ( 4.387 3.996 2.090) 6.291 3.996 ( -2.249 2.337 -2.074) 3.850 3.996 ( 2.249 2.337 -2.074) 3.850 4.089 ( -2.092 -2.048 1.271) 3.192 4.089 ( 2.092 -2.048 1.271) 3.192 4.119 ( -2.614 -2.213 -1.292) 3.661 4.119 ( 2.614 -2.213 -1.292) 3.661 4.592 ( -1.218 8.322 4.588) 9.580 4.592 ( 1.218 8.322 4.588) 9.580 4.652 ( -2.472 6.544 -0.986) 7.065 4.652 ( 2.472 6.544 -0.986) 7.065 4.830 ( -1.772 -5.914 0.385) 6.185 4.830 ( 1.772 -5.914 0.385) 6.185 4.847 ( -2.454 -5.845 -1.159) 6.444 4.847 ( 2.454 -5.845 -1.159) 6.444 5.010 ( -0.925 0.273 1.678) 1.935 5.010 ( 0.925 0.273 1.678) 1.935 5.019 ( -0.602 -0.984 0.603) 1.302 5.019 ( 0.602 -0.984 0.603) 1.302 5.285 ( -0.675 1.311 2.798) 3.162 5.285 ( 0.675 1.311 2.798) 3.162 5.328 ( -4.305 -0.896 -0.818) 4.473 5.328 ( 4.305 -0.896 -0.818) 4.473 5.760 ( -4.307 0.029 3.419) 5.499 5.760 ( 4.307 0.029 3.419) 5.499 5.825 ( -3.844 -1.832 0.199) 4.263 5.825 ( 3.845 -1.832 0.199) 4.263 5.913 ( -4.199 -1.997 -5.536) 7.229 5.913 ( 4.199 -1.997 -5.536) 7.230 5.953 ( -5.104 -3.372 -6.992) 9.290 5.953 ( 5.104 -3.372 -6.992) 9.290 6.276 ( -3.207 6.669 1.943) 7.651 6.276 ( 3.207 6.669 1.943) 7.651 6.313 ( -2.028 3.833 -1.282) 4.522 6.313 ( 2.028 3.833 -1.282) 4.522 6.426 ( -4.977 2.491 2.559) 6.126 6.426 ( 4.977 2.491 2.559) 6.126 6.482 ( -6.707 -0.168 -1.896) 6.972 6.482 ( 6.707 -0.168 -1.896) 6.972 6.618 ( -0.919 4.322 1.295) 4.604 6.618 ( 0.919 4.322 1.295) 4.604 6.696 ( -1.070 5.973 -4.612) 7.622 6.696 ( 1.070 5.973 -4.612) 7.622 6.755 ( -1.926 -5.640 3.170) 6.751 6.755 ( 1.926 -5.640 3.170) 6.751 6.857 ( -2.191 -5.784 -5.927) 8.566 6.857 ( 2.191 -5.784 -5.927) 8.566 7.131 ( -2.598 4.814 5.324) 7.634 7.131 ( 2.598 4.814 5.324) 7.634 7.234 ( -2.648 4.056 -4.365) 6.520 7.234 ( 2.648 4.056 -4.365) 6.520 7.329 ( -1.952 -8.498 2.922) 9.196 7.329 ( 1.952 -8.498 2.922) 9.196 7.392 ( -2.527 -6.289 -2.422) 7.197 7.392 ( 2.527 -6.289 -2.422) 7.197 7.607 ( -1.710 1.516 3.050) 3.811 7.607 ( 1.710 1.516 3.050) 3.811 7.635 ( -1.583 0.759 1.763) 2.488 7.635 ( 1.583 0.759 1.763) 2.488 7.700 ( -1.116 -3.492 1.441) 3.939 7.700 ( 1.116 -3.492 1.441) 3.939 7.725 ( -0.679 -3.452 -0.873) 3.625 7.725 ( 0.679 -3.452 -0.873) 3.625 7.910 ( -0.647 3.008 0.266) 3.089 7.910 ( 0.647 3.008 0.266) 3.089 7.934 ( -1.763 0.626 -0.722) 2.005 7.934 ( 1.763 0.626 -0.722) 2.005 8.013 ( -1.846 2.372 -1.001) 3.168 8.013 ( 1.846 2.372 -1.001) 3.168 8.039 ( -3.130 0.918 -3.322) 4.655 8.039 ( 3.130 0.918 -3.322) 4.655 8.528 ( -2.370 1.088 2.823) 3.843 8.528 ( 2.370 1.088 2.823) 3.843 8.564 ( -0.753 -1.685 -0.457) 1.901 8.564 ( 0.753 -1.685 -0.457) 1.901 8.864 ( -1.073 0.720 3.719) 3.937 8.864 ( 1.073 0.720 3.719) 3.937 8.879 ( -1.227 -0.371 2.772) 3.054 8.879 ( 1.227 -0.371 2.772) 3.054 9.675 ( -0.735 1.264 3.854) 4.122 9.675 ( 0.735 1.264 3.854) 4.122 9.706 ( -1.150 -0.770 3.413) 3.683 9.706 ( 1.150 -0.770 3.413) 3.683 9.864 ( -0.785 4.598 0.446) 4.686 9.864 ( 0.785 4.598 0.446) 4.686 9.981 ( -3.218 -4.495 -8.174) 9.868 9.981 ( 3.218 -4.495 -8.174) 9.868 12.510 ( -1.022 1.468 3.431) 3.869 12.510 ( 1.022 1.468 3.431) 3.869 12.542 ( -0.622 -0.718 1.677) 1.927 12.542 ( 0.622 -0.718 1.677) 1.927 12.667 ( -1.052 2.584 2.295) 3.613 12.667 ( 1.052 2.584 2.295) 3.613 12.758 ( -1.845 -4.426 -5.288) 7.138 12.758 ( 1.845 -4.426 -5.288) 7.138 13.087 ( -1.804 0.848 1.327) 2.395 13.087 ( 1.804 0.848 1.327) 2.395 13.108 ( -0.462 -0.566 -0.732) 1.035 13.108 ( 0.462 -0.566 -0.732) 1.035 13.214 ( -0.597 1.101 -0.481) 1.341 13.214 ( 0.597 1.101 -0.481) 1.341 13.237 ( -2.408 -0.485 -2.699) 3.649 13.237 ( 2.408 -0.485 -2.699) 3.649 15.325 ( -3.281 3.084 2.830) 5.318 15.325 ( 3.281 3.085 2.830) 5.318 15.368 ( -2.799 2.235 -0.008) 3.582 15.368 ( 2.799 2.235 -0.008) 3.582 15.438 ( -2.354 0.519 1.438) 2.807 15.438 ( 2.354 0.519 1.438) 2.807 15.526 ( -4.859 -4.030 -6.042) 8.738 15.526 ( 4.859 -4.030 -6.042) 8.738 16.323 ( -4.922 2.882 5.169) 7.698 16.323 ( 4.922 2.882 5.169) 7.698 16.391 ( -3.622 1.087 0.806) 3.866 16.391 ( 3.622 1.087 0.806) 3.866 16.477 ( -3.985 0.006 2.031) 4.473 16.477 ( 3.985 0.006 2.031) 4.473 16.579 ( -6.549 -4.801 -5.617) 9.874 16.579 ( 6.549 -4.801 -5.617) 9.874 22.463 ( -2.712 5.540 1.098) 6.265 22.463 ( 2.712 5.540 1.098) 6.265 22.491 ( -1.473 4.070 -1.726) 4.660 22.491 ( 1.473 4.070 -1.726) 4.660 22.720 ( -1.344 -4.884 3.361) 6.079 22.720 ( 1.344 -4.884 3.361) 6.079 22.776 ( -1.359 -8.734 -1.979) 9.058 22.776 ( 1.359 -8.734 -1.979) 9.058 23.429 ( -4.333 3.043 8.147) 9.717 23.429 ( 4.333 3.043 8.147) 9.717 23.453 ( -3.441 0.925 5.760) 6.773 23.453 ( 3.441 0.925 5.760) 6.773 23.784 ( -3.036 1.603 -5.612) 6.579 23.784 ( 3.036 1.603 -5.612) 6.579 23.825 ( -5.814 -1.578 -9.334) 11.109 23.825 ( 5.814 -1.578 -9.334) 11.109 24.744 ( -3.139 2.127 2.326) 4.449 24.744 ( 3.139 2.127 2.326) 4.449 24.780 ( -2.376 3.096 -1.154) 4.070 24.780 ( 2.376 3.096 -1.154) 4.070 24.809 ( -3.641 -2.574 2.607) 5.165 24.809 ( 3.641 -2.574 2.607) 5.165 24.864 ( -2.725 -2.576 -2.761) 4.657 24.864 ( 2.725 -2.576 -2.761) 4.657 25.019 ( -1.233 0.163 0.336) 1.289 25.019 ( 1.233 0.163 0.336) 1.289 25.034 ( -1.563 -0.620 -1.125) 2.023 25.034 ( 1.563 -0.620 -1.125) 2.023 25.416 ( -1.794 0.447 0.797) 2.014 25.416 ( 1.794 0.447 0.797) 2.014 25.419 ( -2.924 0.112 0.395) 2.953 25.419 ( 2.924 0.112 0.395) 2.953 =================== 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 3/23040 10.0 150.943 115.473 109.699 0.000 0.000 -0.000 3/23040 20.0 27.068 28.986 26.418 0.000 0.000 -0.000 3/23040 30.0 12.438 12.318 11.907 0.000 0.000 -0.000 3/23040 40.0 7.619 7.259 7.162 0.000 0.000 -0.000 3/23040 50.0 5.371 5.034 4.983 0.000 0.000 -0.000 3/23040 60.0 4.102 3.820 3.775 0.000 0.000 -0.000 3/23040 70.0 3.302 3.068 3.024 0.000 0.000 -0.000 3/23040 80.0 2.758 2.564 2.521 0.000 0.000 -0.000 3/23040 90.0 2.368 2.204 2.164 0.000 0.000 -0.000 3/23040 100.0 2.076 1.936 1.899 0.000 0.000 -0.000 3/23040 110.0 1.850 1.729 1.694 0.000 0.000 -0.000 3/23040 120.0 1.670 1.565 1.532 0.000 0.000 -0.000 3/23040 130.0 1.524 1.431 1.400 0.000 0.000 -0.000 3/23040 140.0 1.404 1.320 1.291 0.000 0.000 -0.000 3/23040 150.0 1.302 1.226 1.199 0.000 0.000 -0.000 3/23040 160.0 1.216 1.146 1.121 0.000 0.000 -0.000 3/23040 170.0 1.141 1.077 1.053 0.000 0.000 -0.000 3/23040 180.0 1.076 1.017 0.994 0.000 0.000 -0.000 3/23040 190.0 1.019 0.963 0.942 0.000 0.000 -0.000 3/23040 200.0 0.969 0.916 0.896 0.000 0.000 -0.000 3/23040 210.0 0.924 0.873 0.855 0.000 0.000 -0.000 3/23040 220.0 0.883 0.835 0.818 0.000 0.000 -0.000 3/23040 230.0 0.847 0.800 0.784 0.000 0.000 -0.000 3/23040 240.0 0.814 0.769 0.754 0.000 0.000 -0.000 3/23040 250.0 0.783 0.740 0.726 0.000 0.000 -0.000 3/23040 260.0 0.755 0.713 0.700 0.000 0.000 -0.000 3/23040 270.0 0.730 0.689 0.676 0.000 0.000 -0.000 3/23040 280.0 0.706 0.666 0.654 0.000 0.000 -0.000 3/23040 290.0 0.684 0.645 0.634 0.000 0.000 -0.000 3/23040 300.0 0.663 0.625 0.615 0.000 0.000 -0.000 3/23040 310.0 0.644 0.606 0.597 0.000 0.000 -0.000 3/23040 320.0 0.626 0.589 0.580 0.000 0.000 -0.000 3/23040 330.0 0.609 0.573 0.564 0.000 0.000 -0.000 3/23040 340.0 0.593 0.557 0.549 0.000 0.000 -0.000 3/23040 350.0 0.578 0.543 0.535 0.000 0.000 -0.000 3/23040 360.0 0.563 0.529 0.522 0.000 0.000 -0.000 3/23040 370.0 0.550 0.516 0.509 0.000 0.000 -0.000 3/23040 380.0 0.537 0.503 0.497 0.000 0.000 -0.000 3/23040 390.0 0.525 0.491 0.486 0.000 0.000 -0.000 3/23040 400.0 0.513 0.480 0.475 0.000 0.000 -0.000 3/23040 410.0 0.502 0.469 0.465 0.000 0.000 -0.000 3/23040 420.0 0.491 0.459 0.455 0.000 0.000 -0.000 3/23040 430.0 0.481 0.449 0.445 0.000 0.000 -0.000 3/23040 440.0 0.471 0.440 0.436 0.000 0.000 -0.000 3/23040 450.0 0.462 0.431 0.427 0.000 0.000 -0.000 3/23040 460.0 0.452 0.422 0.419 0.000 0.000 -0.000 3/23040 470.0 0.444 0.414 0.411 0.000 0.000 -0.000 3/23040 480.0 0.435 0.406 0.403 0.000 0.000 -0.000 3/23040 490.0 0.427 0.398 0.396 0.000 0.000 -0.000 3/23040 500.0 0.420 0.391 0.388 0.000 0.000 -0.000 3/23040 510.0 0.412 0.384 0.381 0.000 0.000 -0.000 3/23040 520.0 0.405 0.377 0.375 0.000 0.000 -0.000 3/23040 530.0 0.398 0.370 0.368 0.000 0.000 -0.000 3/23040 540.0 0.391 0.364 0.362 0.000 0.000 -0.000 3/23040 550.0 0.385 0.358 0.356 0.000 0.000 -0.000 3/23040 560.0 0.379 0.352 0.350 0.000 0.000 -0.000 3/23040 570.0 0.372 0.346 0.344 0.000 0.000 -0.000 3/23040 580.0 0.367 0.340 0.339 0.000 0.000 -0.000 3/23040 590.0 0.361 0.335 0.334 0.000 0.000 -0.000 3/23040 600.0 0.355 0.330 0.329 0.000 0.000 -0.000 3/23040 610.0 0.350 0.325 0.324 0.000 0.000 -0.000 3/23040 620.0 0.345 0.320 0.319 0.000 0.000 -0.000 3/23040 630.0 0.340 0.315 0.314 0.000 0.000 -0.000 3/23040 640.0 0.335 0.310 0.309 0.000 0.000 -0.000 3/23040 650.0 0.330 0.306 0.305 0.000 0.000 -0.000 3/23040 660.0 0.325 0.301 0.301 0.000 0.000 -0.000 3/23040 670.0 0.321 0.297 0.296 0.000 0.000 -0.000 3/23040 680.0 0.316 0.293 0.292 0.000 0.000 -0.000 3/23040 690.0 0.312 0.289 0.288 0.000 0.000 -0.000 3/23040 700.0 0.308 0.285 0.285 0.000 0.000 -0.000 3/23040 710.0 0.304 0.281 0.281 0.000 0.000 -0.000 3/23040 720.0 0.300 0.277 0.277 0.000 0.000 -0.000 3/23040 730.0 0.296 0.274 0.273 0.000 0.000 -0.000 3/23040 740.0 0.292 0.270 0.270 0.000 0.000 -0.000 3/23040 750.0 0.289 0.267 0.267 0.000 0.000 -0.000 3/23040 760.0 0.285 0.264 0.263 0.000 0.000 -0.000 3/23040 770.0 0.282 0.260 0.260 0.000 0.000 -0.000 3/23040 780.0 0.278 0.257 0.257 0.000 0.000 -0.000 3/23040 790.0 0.275 0.254 0.254 0.000 0.000 -0.000 3/23040 800.0 0.272 0.251 0.251 0.000 0.000 -0.000 3/23040 810.0 0.268 0.248 0.248 0.000 0.000 -0.000 3/23040 820.0 0.265 0.245 0.245 0.000 0.000 -0.000 3/23040 830.0 0.262 0.242 0.242 0.000 0.000 -0.000 3/23040 840.0 0.259 0.239 0.239 0.000 0.000 -0.000 3/23040 850.0 0.256 0.237 0.237 0.000 0.000 -0.000 3/23040 860.0 0.254 0.234 0.234 0.000 0.000 -0.000 3/23040 870.0 0.251 0.231 0.232 0.000 0.000 -0.000 3/23040 880.0 0.248 0.229 0.229 0.000 0.000 -0.000 3/23040 890.0 0.245 0.226 0.227 0.000 0.000 -0.000 3/23040 900.0 0.243 0.224 0.224 0.000 0.000 -0.000 3/23040 910.0 0.240 0.222 0.222 0.000 0.000 -0.000 3/23040 920.0 0.238 0.219 0.219 0.000 0.000 -0.000 3/23040 930.0 0.235 0.217 0.217 0.000 0.000 -0.000 3/23040 940.0 0.233 0.215 0.215 0.000 0.000 -0.000 3/23040 950.0 0.231 0.213 0.213 0.000 0.000 -0.000 3/23040 960.0 0.228 0.210 0.211 0.000 0.000 -0.000 3/23040 970.0 0.226 0.208 0.209 0.000 0.000 -0.000 3/23040 980.0 0.224 0.206 0.207 0.000 0.000 -0.000 3/23040 990.0 0.222 0.204 0.205 0.000 0.000 -0.000 3/23040 1000.0 0.220 0.202 0.203 0.000 0.000 -0.000 3/23040 Thermal conductivity related properties were written into "kappa-m835.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:49:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|