----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:53:34]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.688835520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.278678020000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.869639530000001 Atomic positions (fractional): *1 Zn 0.73571358262324 0.75000000000000 0.42202147091654 65.380 2 Zn 0.26428641737677 0.25000000000000 0.57797852908347 65.380 3 Zn 0.23571358262323 0.75000000000000 0.07797852908347 65.380 4 Zn 0.76428641737676 0.25000000000000 0.92202147091653 65.380 *5 Cs 0.13627623019455 0.75000000000000 0.40716714721363 132.905 6 Cs 0.86372376980545 0.25000000000000 0.59283285278637 132.905 7 Cs 0.63627623019455 0.75000000000000 0.09283285278638 132.905 8 Cs 0.36372376980545 0.25000000000000 0.90716714721363 132.905 *9 Cs 0.47788490226966 0.75000000000000 0.67274812317659 132.905 10 Cs 0.52211509773034 0.25000000000000 0.32725187682341 132.905 11 Cs 0.97788490226966 0.75000000000000 0.82725187682341 132.905 12 Cs 0.02211509773034 0.25000000000000 0.17274812317659 132.905 *13 Cl 0.50506607349493 0.75000000000000 0.40161797432617 35.453 14 Cl 0.49493392650507 0.25000000000000 0.59838202567383 35.453 15 Cl 0.00506607349493 0.75000000000000 0.09838202567383 35.453 16 Cl 0.99493392650507 0.25000000000000 0.90161797432617 35.453 *17 Cl 0.81129272368496 0.75000000000000 0.58858706824540 35.453 18 Cl 0.18870727631504 0.25000000000000 0.41141293175460 35.453 19 Cl 0.31129272368496 0.75000000000000 0.91141293175460 35.453 20 Cl 0.68870727631504 0.25000000000000 0.08858706824540 35.453 *21 Cl 0.82769067038267 0.00291353631496 0.34863205378560 35.453 22 Cl 0.17230932961733 0.50291353631496 0.65136794621440 35.453 23 Cl 0.32769067038267 0.49708646368504 0.15136794621440 35.453 24 Cl 0.67230932961733 0.99708646368504 0.84863205378560 35.453 25 Cl 0.17230932961733 0.99708646368504 0.65136794621440 35.453 26 Cl 0.82769067038267 0.49708646368504 0.34863205378560 35.453 27 Cl 0.67230932961733 0.50291353631496 0.84863205378560 35.453 28 Cl 0.32769067038267 0.00291353631496 0.15136794621440 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.688835520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.278678020000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.869639530000001 Atomic positions (fractional): *1 Zn 0.73571358262324 0.75000000000000 0.42202147091654 65.380 > 1 2 Zn 0.26428641737677 0.25000000000000 0.57797852908347 65.380 > 2 3 Zn 0.23571358262323 0.75000000000000 0.07797852908347 65.380 > 3 4 Zn 0.76428641737676 0.25000000000000 0.92202147091653 65.380 > 4 *5 Cs 0.13627623019455 0.75000000000000 0.40716714721363 132.905 > 5 6 Cs 0.86372376980545 0.25000000000000 0.59283285278637 132.905 > 6 7 Cs 0.63627623019455 0.75000000000000 0.09283285278638 132.905 > 7 8 Cs 0.36372376980545 0.25000000000000 0.90716714721363 132.905 > 8 *9 Cs 0.47788490226966 0.75000000000000 0.67274812317659 132.905 > 9 10 Cs 0.52211509773034 0.25000000000000 0.32725187682341 132.905 > 10 11 Cs 0.97788490226966 0.75000000000000 0.82725187682341 132.905 > 11 12 Cs 0.02211509773034 0.25000000000000 0.17274812317659 132.905 > 12 *13 Cl 0.50506607349493 0.75000000000000 0.40161797432617 35.453 > 13 14 Cl 0.49493392650507 0.25000000000000 0.59838202567383 35.453 > 14 15 Cl 0.00506607349493 0.75000000000000 0.09838202567383 35.453 > 15 16 Cl 0.99493392650507 0.25000000000000 0.90161797432617 35.453 > 16 *17 Cl 0.81129272368496 0.75000000000000 0.58858706824540 35.453 > 17 18 Cl 0.18870727631504 0.25000000000000 0.41141293175460 35.453 > 18 19 Cl 0.31129272368496 0.75000000000000 0.91141293175460 35.453 > 19 20 Cl 0.68870727631504 0.25000000000000 0.08858706824540 35.453 > 20 *21 Cl 0.82769067038267 0.00291353631496 0.34863205378560 35.453 > 21 22 Cl 0.17230932961733 0.50291353631496 0.65136794621440 35.453 > 22 23 Cl 0.32769067038267 0.49708646368504 0.15136794621440 35.453 > 23 24 Cl 0.67230932961733 0.99708646368504 0.84863205378560 35.453 > 24 25 Cl 0.17230932961733 0.99708646368504 0.65136794621440 35.453 > 25 26 Cl 0.82769067038267 0.49708646368504 0.34863205378560 35.453 > 26 27 Cl 0.67230932961733 0.50291353631496 0.84863205378560 35.453 > 27 28 Cl 0.32769067038267 0.00291353631496 0.15136794621440 35.453 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.377671039999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.557356040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.869639530000001 Atomic positions (fractional): *1 Zn 0.36785679131162 0.37500000000000 0.42202147091654 65.380 > 1 2 Zn 0.86785679131162 0.37500000000000 0.42202147091654 65.380 > 1 3 Zn 0.36785679131162 0.87500000000000 0.42202147091654 65.380 > 1 4 Zn 0.86785679131162 0.87500000000000 0.42202147091654 65.380 > 1 5 Zn 0.13214320868838 0.12500000000000 0.57797852908347 65.380 > 2 6 Zn 0.63214320868838 0.12500000000000 0.57797852908347 65.380 > 2 7 Zn 0.13214320868838 0.62500000000000 0.57797852908347 65.380 > 2 8 Zn 0.63214320868838 0.62500000000000 0.57797852908347 65.380 > 2 9 Zn 0.11785679131162 0.37500000000000 0.07797852908347 65.380 > 3 10 Zn 0.61785679131162 0.37500000000000 0.07797852908347 65.380 > 3 11 Zn 0.11785679131162 0.87500000000000 0.07797852908347 65.380 > 3 12 Zn 0.61785679131162 0.87500000000000 0.07797852908347 65.380 > 3 13 Zn 0.38214320868838 0.12500000000000 0.92202147091653 65.380 > 4 14 Zn 0.88214320868838 0.12500000000000 0.92202147091653 65.380 > 4 15 Zn 0.38214320868838 0.62500000000000 0.92202147091653 65.380 > 4 16 Zn 0.88214320868838 0.62500000000000 0.92202147091653 65.380 > 4 *17 Cs 0.06813811509728 0.37500000000000 0.40716714721363 132.905 > 5 18 Cs 0.56813811509728 0.37500000000000 0.40716714721363 132.905 > 5 19 Cs 0.06813811509728 0.87500000000000 0.40716714721363 132.905 > 5 20 Cs 0.56813811509728 0.87500000000000 0.40716714721363 132.905 > 5 21 Cs 0.43186188490272 0.12500000000000 0.59283285278637 132.905 > 6 22 Cs 0.93186188490272 0.12500000000000 0.59283285278637 132.905 > 6 23 Cs 0.43186188490272 0.62500000000000 0.59283285278637 132.905 > 6 24 Cs 0.93186188490272 0.62500000000000 0.59283285278637 132.905 > 6 25 Cs 0.31813811509728 0.37500000000000 0.09283285278638 132.905 > 7 26 Cs 0.81813811509728 0.37500000000000 0.09283285278638 132.905 > 7 27 Cs 0.31813811509728 0.87500000000000 0.09283285278638 132.905 > 7 28 Cs 0.81813811509728 0.87500000000000 0.09283285278638 132.905 > 7 29 Cs 0.18186188490272 0.12500000000000 0.90716714721363 132.905 > 8 30 Cs 0.68186188490272 0.12500000000000 0.90716714721363 132.905 > 8 31 Cs 0.18186188490272 0.62500000000000 0.90716714721363 132.905 > 8 32 Cs 0.68186188490272 0.62500000000000 0.90716714721363 132.905 > 8 *33 Cs 0.23894245113483 0.37500000000000 0.67274812317659 132.905 > 9 34 Cs 0.73894245113483 0.37500000000000 0.67274812317659 132.905 > 9 35 Cs 0.23894245113483 0.87500000000000 0.67274812317659 132.905 > 9 36 Cs 0.73894245113483 0.87500000000000 0.67274812317659 132.905 > 9 37 Cs 0.26105754886517 0.12500000000000 0.32725187682341 132.905 > 10 38 Cs 0.76105754886517 0.12500000000000 0.32725187682341 132.905 > 10 39 Cs 0.26105754886517 0.62500000000000 0.32725187682341 132.905 > 10 40 Cs 0.76105754886517 0.62500000000000 0.32725187682341 132.905 > 10 41 Cs 0.48894245113483 0.37500000000000 0.82725187682341 132.905 > 11 42 Cs 0.98894245113483 0.37500000000000 0.82725187682341 132.905 > 11 43 Cs 0.48894245113483 0.87500000000000 0.82725187682341 132.905 > 11 44 Cs 0.98894245113483 0.87500000000000 0.82725187682341 132.905 > 11 45 Cs 0.01105754886517 0.12500000000000 0.17274812317659 132.905 > 12 46 Cs 0.51105754886517 0.12500000000000 0.17274812317659 132.905 > 12 47 Cs 0.01105754886517 0.62500000000000 0.17274812317659 132.905 > 12 48 Cs 0.51105754886517 0.62500000000000 0.17274812317659 132.905 > 12 *49 Cl 0.25253303674747 0.37500000000000 0.40161797432617 35.453 > 13 50 Cl 0.75253303674747 0.37500000000000 0.40161797432617 35.453 > 13 51 Cl 0.25253303674747 0.87500000000000 0.40161797432617 35.453 > 13 52 Cl 0.75253303674747 0.87500000000000 0.40161797432617 35.453 > 13 53 Cl 0.24746696325253 0.12500000000000 0.59838202567383 35.453 > 14 54 Cl 0.74746696325253 0.12500000000000 0.59838202567383 35.453 > 14 55 Cl 0.24746696325253 0.62500000000000 0.59838202567383 35.453 > 14 56 Cl 0.74746696325253 0.62500000000000 0.59838202567383 35.453 > 14 57 Cl 0.00253303674747 0.37500000000000 0.09838202567383 35.453 > 15 58 Cl 0.50253303674747 0.37500000000000 0.09838202567383 35.453 > 15 59 Cl 0.00253303674747 0.87500000000000 0.09838202567383 35.453 > 15 60 Cl 0.50253303674747 0.87500000000000 0.09838202567383 35.453 > 15 61 Cl 0.49746696325253 0.12500000000000 0.90161797432617 35.453 > 16 62 Cl 0.99746696325253 0.12500000000000 0.90161797432617 35.453 > 16 63 Cl 0.49746696325253 0.62500000000000 0.90161797432617 35.453 > 16 64 Cl 0.99746696325253 0.62500000000000 0.90161797432617 35.453 > 16 *65 Cl 0.40564636184248 0.37500000000000 0.58858706824540 35.453 > 17 66 Cl 0.90564636184248 0.37500000000000 0.58858706824540 35.453 > 17 67 Cl 0.40564636184248 0.87500000000000 0.58858706824540 35.453 > 17 68 Cl 0.90564636184248 0.87500000000000 0.58858706824540 35.453 > 17 69 Cl 0.09435363815752 0.12500000000000 0.41141293175460 35.453 > 18 70 Cl 0.59435363815752 0.12500000000000 0.41141293175460 35.453 > 18 71 Cl 0.09435363815752 0.62500000000000 0.41141293175460 35.453 > 18 72 Cl 0.59435363815752 0.62500000000000 0.41141293175460 35.453 > 18 73 Cl 0.15564636184248 0.37500000000000 0.91141293175460 35.453 > 19 74 Cl 0.65564636184248 0.37500000000000 0.91141293175460 35.453 > 19 75 Cl 0.15564636184248 0.87500000000000 0.91141293175460 35.453 > 19 76 Cl 0.65564636184248 0.87500000000000 0.91141293175460 35.453 > 19 77 Cl 0.34435363815752 0.12500000000000 0.08858706824540 35.453 > 20 78 Cl 0.84435363815752 0.12500000000000 0.08858706824540 35.453 > 20 79 Cl 0.34435363815752 0.62500000000000 0.08858706824540 35.453 > 20 80 Cl 0.84435363815752 0.62500000000000 0.08858706824540 35.453 > 20 *81 Cl 0.41384533519134 0.00145676815748 0.34863205378560 35.453 > 21 82 Cl 0.91384533519134 0.00145676815748 0.34863205378560 35.453 > 21 83 Cl 0.41384533519134 0.50145676815748 0.34863205378560 35.453 > 21 84 Cl 0.91384533519134 0.50145676815748 0.34863205378560 35.453 > 21 85 Cl 0.08615466480866 0.25145676815748 0.65136794621440 35.453 > 22 86 Cl 0.58615466480866 0.25145676815748 0.65136794621440 35.453 > 22 87 Cl 0.08615466480866 0.75145676815748 0.65136794621440 35.453 > 22 88 Cl 0.58615466480866 0.75145676815748 0.65136794621440 35.453 > 22 89 Cl 0.16384533519134 0.24854323184252 0.15136794621440 35.453 > 23 90 Cl 0.66384533519134 0.24854323184252 0.15136794621440 35.453 > 23 91 Cl 0.16384533519134 0.74854323184252 0.15136794621440 35.453 > 23 92 Cl 0.66384533519134 0.74854323184252 0.15136794621440 35.453 > 23 93 Cl 0.33615466480866 0.49854323184252 0.84863205378560 35.453 > 24 94 Cl 0.83615466480866 0.49854323184252 0.84863205378560 35.453 > 24 95 Cl 0.33615466480866 0.99854323184252 0.84863205378560 35.453 > 24 96 Cl 0.83615466480866 0.99854323184252 0.84863205378560 35.453 > 24 97 Cl 0.08615466480866 0.49854323184252 0.65136794621440 35.453 > 25 98 Cl 0.58615466480866 0.49854323184252 0.65136794621440 35.453 > 25 99 Cl 0.08615466480866 0.99854323184252 0.65136794621440 35.453 > 25 100 Cl 0.58615466480866 0.99854323184252 0.65136794621440 35.453 > 25 101 Cl 0.41384533519134 0.24854323184252 0.34863205378560 35.453 > 26 102 Cl 0.91384533519134 0.24854323184252 0.34863205378560 35.453 > 26 103 Cl 0.41384533519134 0.74854323184252 0.34863205378560 35.453 > 26 104 Cl 0.91384533519134 0.74854323184252 0.34863205378560 35.453 > 26 105 Cl 0.33615466480866 0.25145676815748 0.84863205378560 35.453 > 27 106 Cl 0.83615466480866 0.25145676815748 0.84863205378560 35.453 > 27 107 Cl 0.33615466480866 0.75145676815748 0.84863205378560 35.453 > 27 108 Cl 0.83615466480866 0.75145676815748 0.84863205378560 35.453 > 27 109 Cl 0.16384533519134 0.00145676815748 0.15136794621440 35.453 > 28 110 Cl 0.66384533519134 0.00145676815748 0.15136794621440 35.453 > 28 111 Cl 0.16384533519134 0.50145676815748 0.15136794621440 35.453 > 28 112 Cl 0.66384533519134 0.50145676815748 0.15136794621440 35.453 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7983105 0.0000000 0.0000000 0.0000000 2.7589129 0.0000000 0.0000000 0.0000000 2.7235477 -------------------------- Born effective charges -------------------------- 1 Zn 1.8311333 0.0000000 0.0479912 0.0000000 1.8203394 0.0000000 0.0570385 0.0000000 1.6958462 2 Zn 1.8311333 0.0000000 0.0479912 0.0000000 1.8203394 0.0000000 0.0570385 0.0000000 1.6958462 3 Zn 1.8311333 0.0000000 -0.0479912 0.0000000 1.8203394 0.0000000 -0.0570385 0.0000000 1.6958462 4 Zn 1.8311333 0.0000000 -0.0479912 0.0000000 1.8203394 0.0000000 -0.0570385 0.0000000 1.6958462 5 Cs 1.4084330 0.0000000 0.0079072 0.0000000 1.3305064 0.0000000 0.0057355 0.0000000 1.2564526 6 Cs 1.4084330 0.0000000 0.0079072 0.0000000 1.3305064 0.0000000 0.0057355 0.0000000 1.2564526 7 Cs 1.4084330 0.0000000 -0.0079072 0.0000000 1.3305064 0.0000000 -0.0057355 0.0000000 1.2564526 8 Cs 1.4084330 0.0000000 -0.0079072 0.0000000 1.3305064 0.0000000 -0.0057355 0.0000000 1.2564526 9 Cs 1.3821830 0.0000000 -0.0100086 0.0000000 1.2762471 0.0000000 0.0012995 0.0000000 1.3562531 10 Cs 1.3821830 0.0000000 -0.0100086 0.0000000 1.2762471 0.0000000 0.0012995 0.0000000 1.3562531 11 Cs 1.3821830 0.0000000 0.0100086 0.0000000 1.2762471 0.0000000 -0.0012995 0.0000000 1.3562531 12 Cs 1.3821830 0.0000000 0.0100086 0.0000000 1.2762471 0.0000000 -0.0012995 0.0000000 1.3562531 13 Cl -1.5543116 0.0000000 -0.0210405 0.0000000 -0.8533204 0.0000000 -0.0173805 0.0000000 -0.8895128 14 Cl -1.5543116 0.0000000 -0.0210405 0.0000000 -0.8533204 0.0000000 -0.0173805 0.0000000 -0.8895128 15 Cl -1.5543116 0.0000000 0.0210405 0.0000000 -0.8533204 0.0000000 0.0173805 0.0000000 -0.8895128 16 Cl -1.5543116 0.0000000 0.0210405 0.0000000 -0.8533204 0.0000000 0.0173805 0.0000000 -0.8895128 17 Cl -0.9684882 0.0000000 -0.1559897 0.0000000 -0.9174256 0.0000000 -0.1825788 0.0000000 -1.4752957 18 Cl -0.9684882 0.0000000 -0.1559897 0.0000000 -0.9174256 0.0000000 -0.1825788 0.0000000 -1.4752957 19 Cl -0.9684882 0.0000000 0.1559897 0.0000000 -0.9174256 0.0000000 0.1825788 0.0000000 -1.4752957 20 Cl -0.9684882 0.0000000 0.1559897 0.0000000 -0.9174256 0.0000000 0.1825788 0.0000000 -1.4752957 21 Cl -1.0494747 -0.1350177 0.1043306 -0.1778187 -1.3281734 0.2638867 0.0823352 0.2584364 -0.9718718 22 Cl -1.0494747 0.1350177 0.1043306 0.1778187 -1.3281734 -0.2638867 0.0823352 -0.2584364 -0.9718718 23 Cl -1.0494747 0.1350177 -0.1043306 0.1778187 -1.3281734 0.2638867 -0.0823352 0.2584364 -0.9718718 24 Cl -1.0494747 -0.1350177 -0.1043306 -0.1778187 -1.3281734 -0.2638867 -0.0823352 -0.2584364 -0.9718718 25 Cl -1.0494747 -0.1350177 0.1043306 -0.1778187 -1.3281734 0.2638867 0.0823352 0.2584364 -0.9718718 26 Cl -1.0494747 0.1350177 0.1043306 0.1778187 -1.3281734 -0.2638867 0.0823352 -0.2584364 -0.9718718 27 Cl -1.0494747 0.1350177 -0.1043306 0.1778187 -1.3281734 0.2638867 -0.0823352 0.2584364 -0.9718718 28 Cl -1.0494747 -0.1350177 -0.1043306 -0.1778187 -1.3281734 -0.2638867 -0.0823352 -0.2584364 -0.9718718 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1898 Number of blocks in projector: 1898 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: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 274 Use standard eigh solver. Tree of FC basis block matrices: - (1898, 1864), data: False |-- (274, 268), data: True |-- (274, 268), data: True |-- (274, 268), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.497 Solver_block: 200 / 480 - Time: 3.428 Solver_block: 300 / 480 - Time: 3.334 Solver_block: 400 / 480 - Time: 3.165 Solver_block: 480 / 480 - Time: 2.552 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 16.133 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1898 Number of blocks in projector: 1898 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: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 274 Use standard eigh solver. Tree of FC basis block matrices: - (1898, 1864), data: False |-- (274, 268), data: True |-- (274, 268), data: True |-- (274, 268), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:54:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:54:24]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.688835520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.278678020000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.869639530000001 Atomic positions (fractional): 1 Zn 0.73571358262324 0.75000000000000 0.42202147091654 65.380 2 Zn 0.26428641737677 0.25000000000000 0.57797852908347 65.380 3 Zn 0.23571358262323 0.75000000000000 0.07797852908347 65.380 4 Zn 0.76428641737676 0.25000000000000 0.92202147091653 65.380 5 Cs 0.13627623019455 0.75000000000000 0.40716714721363 132.905 6 Cs 0.86372376980545 0.25000000000000 0.59283285278637 132.905 7 Cs 0.63627623019455 0.75000000000000 0.09283285278638 132.905 8 Cs 0.36372376980545 0.25000000000000 0.90716714721363 132.905 9 Cs 0.47788490226966 0.75000000000000 0.67274812317659 132.905 10 Cs 0.52211509773034 0.25000000000000 0.32725187682341 132.905 11 Cs 0.97788490226966 0.75000000000000 0.82725187682341 132.905 12 Cs 0.02211509773034 0.25000000000000 0.17274812317659 132.905 13 Cl 0.50506607349493 0.75000000000000 0.40161797432617 35.453 14 Cl 0.49493392650507 0.25000000000000 0.59838202567383 35.453 15 Cl 0.00506607349493 0.75000000000000 0.09838202567383 35.453 16 Cl 0.99493392650507 0.25000000000000 0.90161797432617 35.453 17 Cl 0.81129272368496 0.75000000000000 0.58858706824540 35.453 18 Cl 0.18870727631504 0.25000000000000 0.41141293175460 35.453 19 Cl 0.31129272368496 0.75000000000000 0.91141293175460 35.453 20 Cl 0.68870727631504 0.25000000000000 0.08858706824540 35.453 21 Cl 0.82769067038267 0.00291353631496 0.34863205378560 35.453 22 Cl 0.17230932961733 0.50291353631496 0.65136794621440 35.453 23 Cl 0.32769067038267 0.49708646368504 0.15136794621440 35.453 24 Cl 0.67230932961733 0.99708646368504 0.84863205378560 35.453 25 Cl 0.17230932961733 0.99708646368504 0.65136794621440 35.453 26 Cl 0.82769067038267 0.49708646368504 0.34863205378560 35.453 27 Cl 0.67230932961733 0.50291353631496 0.84863205378560 35.453 28 Cl 0.32769067038267 0.00291353631496 0.15136794621440 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.377671039999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.557356040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.869639530000001 Atomic positions (fractional): 1 Zn 0.36785679131162 0.37500000000000 0.42202147091654 65.380 > 1 2 Zn 0.86785679131162 0.37500000000000 0.42202147091654 65.380 > 1 3 Zn 0.36785679131162 0.87500000000000 0.42202147091654 65.380 > 1 4 Zn 0.86785679131162 0.87500000000000 0.42202147091654 65.380 > 1 5 Zn 0.13214320868838 0.12500000000000 0.57797852908347 65.380 > 5 6 Zn 0.63214320868838 0.12500000000000 0.57797852908347 65.380 > 5 7 Zn 0.13214320868838 0.62500000000000 0.57797852908347 65.380 > 5 8 Zn 0.63214320868838 0.62500000000000 0.57797852908347 65.380 > 5 9 Zn 0.11785679131162 0.37500000000000 0.07797852908347 65.380 > 9 10 Zn 0.61785679131162 0.37500000000000 0.07797852908347 65.380 > 9 11 Zn 0.11785679131162 0.87500000000000 0.07797852908347 65.380 > 9 12 Zn 0.61785679131162 0.87500000000000 0.07797852908347 65.380 > 9 13 Zn 0.38214320868838 0.12500000000000 0.92202147091653 65.380 > 13 14 Zn 0.88214320868838 0.12500000000000 0.92202147091653 65.380 > 13 15 Zn 0.38214320868838 0.62500000000000 0.92202147091653 65.380 > 13 16 Zn 0.88214320868838 0.62500000000000 0.92202147091653 65.380 > 13 17 Cs 0.06813811509728 0.37500000000000 0.40716714721363 132.905 > 17 18 Cs 0.56813811509728 0.37500000000000 0.40716714721363 132.905 > 17 19 Cs 0.06813811509728 0.87500000000000 0.40716714721363 132.905 > 17 20 Cs 0.56813811509728 0.87500000000000 0.40716714721363 132.905 > 17 21 Cs 0.43186188490272 0.12500000000000 0.59283285278637 132.905 > 21 22 Cs 0.93186188490272 0.12500000000000 0.59283285278637 132.905 > 21 23 Cs 0.43186188490272 0.62500000000000 0.59283285278637 132.905 > 21 24 Cs 0.93186188490272 0.62500000000000 0.59283285278637 132.905 > 21 25 Cs 0.31813811509728 0.37500000000000 0.09283285278638 132.905 > 25 26 Cs 0.81813811509728 0.37500000000000 0.09283285278638 132.905 > 25 27 Cs 0.31813811509728 0.87500000000000 0.09283285278638 132.905 > 25 28 Cs 0.81813811509728 0.87500000000000 0.09283285278638 132.905 > 25 29 Cs 0.18186188490272 0.12500000000000 0.90716714721363 132.905 > 29 30 Cs 0.68186188490272 0.12500000000000 0.90716714721363 132.905 > 29 31 Cs 0.18186188490272 0.62500000000000 0.90716714721363 132.905 > 29 32 Cs 0.68186188490272 0.62500000000000 0.90716714721363 132.905 > 29 33 Cs 0.23894245113483 0.37500000000000 0.67274812317659 132.905 > 33 34 Cs 0.73894245113483 0.37500000000000 0.67274812317659 132.905 > 33 35 Cs 0.23894245113483 0.87500000000000 0.67274812317659 132.905 > 33 36 Cs 0.73894245113483 0.87500000000000 0.67274812317659 132.905 > 33 37 Cs 0.26105754886517 0.12500000000000 0.32725187682341 132.905 > 37 38 Cs 0.76105754886517 0.12500000000000 0.32725187682341 132.905 > 37 39 Cs 0.26105754886517 0.62500000000000 0.32725187682341 132.905 > 37 40 Cs 0.76105754886517 0.62500000000000 0.32725187682341 132.905 > 37 41 Cs 0.48894245113483 0.37500000000000 0.82725187682341 132.905 > 41 42 Cs 0.98894245113483 0.37500000000000 0.82725187682341 132.905 > 41 43 Cs 0.48894245113483 0.87500000000000 0.82725187682341 132.905 > 41 44 Cs 0.98894245113483 0.87500000000000 0.82725187682341 132.905 > 41 45 Cs 0.01105754886517 0.12500000000000 0.17274812317659 132.905 > 45 46 Cs 0.51105754886517 0.12500000000000 0.17274812317659 132.905 > 45 47 Cs 0.01105754886517 0.62500000000000 0.17274812317659 132.905 > 45 48 Cs 0.51105754886517 0.62500000000000 0.17274812317659 132.905 > 45 49 Cl 0.25253303674747 0.37500000000000 0.40161797432617 35.453 > 49 50 Cl 0.75253303674747 0.37500000000000 0.40161797432617 35.453 > 49 51 Cl 0.25253303674747 0.87500000000000 0.40161797432617 35.453 > 49 52 Cl 0.75253303674747 0.87500000000000 0.40161797432617 35.453 > 49 53 Cl 0.24746696325253 0.12500000000000 0.59838202567383 35.453 > 53 54 Cl 0.74746696325253 0.12500000000000 0.59838202567383 35.453 > 53 55 Cl 0.24746696325253 0.62500000000000 0.59838202567383 35.453 > 53 56 Cl 0.74746696325253 0.62500000000000 0.59838202567383 35.453 > 53 57 Cl 0.00253303674747 0.37500000000000 0.09838202567383 35.453 > 57 58 Cl 0.50253303674747 0.37500000000000 0.09838202567383 35.453 > 57 59 Cl 0.00253303674747 0.87500000000000 0.09838202567383 35.453 > 57 60 Cl 0.50253303674747 0.87500000000000 0.09838202567383 35.453 > 57 61 Cl 0.49746696325253 0.12500000000000 0.90161797432617 35.453 > 61 62 Cl 0.99746696325253 0.12500000000000 0.90161797432617 35.453 > 61 63 Cl 0.49746696325253 0.62500000000000 0.90161797432617 35.453 > 61 64 Cl 0.99746696325253 0.62500000000000 0.90161797432617 35.453 > 61 65 Cl 0.40564636184248 0.37500000000000 0.58858706824540 35.453 > 65 66 Cl 0.90564636184248 0.37500000000000 0.58858706824540 35.453 > 65 67 Cl 0.40564636184248 0.87500000000000 0.58858706824540 35.453 > 65 68 Cl 0.90564636184248 0.87500000000000 0.58858706824540 35.453 > 65 69 Cl 0.09435363815752 0.12500000000000 0.41141293175460 35.453 > 69 70 Cl 0.59435363815752 0.12500000000000 0.41141293175460 35.453 > 69 71 Cl 0.09435363815752 0.62500000000000 0.41141293175460 35.453 > 69 72 Cl 0.59435363815752 0.62500000000000 0.41141293175460 35.453 > 69 73 Cl 0.15564636184248 0.37500000000000 0.91141293175460 35.453 > 73 74 Cl 0.65564636184248 0.37500000000000 0.91141293175460 35.453 > 73 75 Cl 0.15564636184248 0.87500000000000 0.91141293175460 35.453 > 73 76 Cl 0.65564636184248 0.87500000000000 0.91141293175460 35.453 > 73 77 Cl 0.34435363815752 0.12500000000000 0.08858706824540 35.453 > 77 78 Cl 0.84435363815752 0.12500000000000 0.08858706824540 35.453 > 77 79 Cl 0.34435363815752 0.62500000000000 0.08858706824540 35.453 > 77 80 Cl 0.84435363815752 0.62500000000000 0.08858706824540 35.453 > 77 81 Cl 0.41384533519134 0.00145676815748 0.34863205378560 35.453 > 81 82 Cl 0.91384533519134 0.00145676815748 0.34863205378560 35.453 > 81 83 Cl 0.41384533519134 0.50145676815748 0.34863205378560 35.453 > 81 84 Cl 0.91384533519134 0.50145676815748 0.34863205378560 35.453 > 81 85 Cl 0.08615466480866 0.25145676815748 0.65136794621440 35.453 > 85 86 Cl 0.58615466480866 0.25145676815748 0.65136794621440 35.453 > 85 87 Cl 0.08615466480866 0.75145676815748 0.65136794621440 35.453 > 85 88 Cl 0.58615466480866 0.75145676815748 0.65136794621440 35.453 > 85 89 Cl 0.16384533519134 0.24854323184252 0.15136794621440 35.453 > 89 90 Cl 0.66384533519134 0.24854323184252 0.15136794621440 35.453 > 89 91 Cl 0.16384533519134 0.74854323184252 0.15136794621440 35.453 > 89 92 Cl 0.66384533519134 0.74854323184252 0.15136794621440 35.453 > 89 93 Cl 0.33615466480866 0.49854323184252 0.84863205378560 35.453 > 93 94 Cl 0.83615466480866 0.49854323184252 0.84863205378560 35.453 > 93 95 Cl 0.33615466480866 0.99854323184252 0.84863205378560 35.453 > 93 96 Cl 0.83615466480866 0.99854323184252 0.84863205378560 35.453 > 93 97 Cl 0.08615466480866 0.49854323184252 0.65136794621440 35.453 > 97 98 Cl 0.58615466480866 0.49854323184252 0.65136794621440 35.453 > 97 99 Cl 0.08615466480866 0.99854323184252 0.65136794621440 35.453 > 97 100 Cl 0.58615466480866 0.99854323184252 0.65136794621440 35.453 > 97 101 Cl 0.41384533519134 0.24854323184252 0.34863205378560 35.453 > 101 102 Cl 0.91384533519134 0.24854323184252 0.34863205378560 35.453 > 101 103 Cl 0.41384533519134 0.74854323184252 0.34863205378560 35.453 > 101 104 Cl 0.91384533519134 0.74854323184252 0.34863205378560 35.453 > 101 105 Cl 0.33615466480866 0.25145676815748 0.84863205378560 35.453 > 105 106 Cl 0.83615466480866 0.25145676815748 0.84863205378560 35.453 > 105 107 Cl 0.33615466480866 0.75145676815748 0.84863205378560 35.453 > 105 108 Cl 0.83615466480866 0.75145676815748 0.84863205378560 35.453 > 105 109 Cl 0.16384533519134 0.00145676815748 0.15136794621440 35.453 > 109 110 Cl 0.66384533519134 0.00145676815748 0.15136794621440 35.453 > 109 111 Cl 0.16384533519134 0.50145676815748 0.15136794621440 35.453 > 109 112 Cl 0.66384533519134 0.50145676815748 0.15136794621440 35.453 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7983105 0.0000000 0.0000000 0.0000000 2.7589129 0.0000000 0.0000000 0.0000000 2.7235477 -------------------------- Born effective charges -------------------------- 1 Zn 1.8311333 0.0000000 0.0479912 0.0000000 1.8203394 0.0000000 0.0570385 0.0000000 1.6958462 2 Zn 1.8311333 0.0000000 0.0479912 0.0000000 1.8203394 0.0000000 0.0570385 0.0000000 1.6958462 3 Zn 1.8311333 0.0000000 -0.0479912 0.0000000 1.8203394 0.0000000 -0.0570385 0.0000000 1.6958462 4 Zn 1.8311333 0.0000000 -0.0479912 0.0000000 1.8203394 0.0000000 -0.0570385 0.0000000 1.6958462 5 Cs 1.4084330 0.0000000 0.0079072 0.0000000 1.3305064 0.0000000 0.0057355 0.0000000 1.2564526 6 Cs 1.4084330 0.0000000 0.0079072 0.0000000 1.3305064 0.0000000 0.0057355 0.0000000 1.2564526 7 Cs 1.4084330 0.0000000 -0.0079072 0.0000000 1.3305064 0.0000000 -0.0057355 0.0000000 1.2564526 8 Cs 1.4084330 0.0000000 -0.0079072 0.0000000 1.3305064 0.0000000 -0.0057355 0.0000000 1.2564526 9 Cs 1.3821830 0.0000000 -0.0100086 0.0000000 1.2762471 0.0000000 0.0012995 0.0000000 1.3562531 10 Cs 1.3821830 0.0000000 -0.0100086 0.0000000 1.2762471 0.0000000 0.0012995 0.0000000 1.3562531 11 Cs 1.3821830 0.0000000 0.0100086 0.0000000 1.2762471 0.0000000 -0.0012995 0.0000000 1.3562531 12 Cs 1.3821830 0.0000000 0.0100086 0.0000000 1.2762471 0.0000000 -0.0012995 0.0000000 1.3562531 13 Cl -1.5543116 0.0000000 -0.0210405 0.0000000 -0.8533204 0.0000000 -0.0173805 0.0000000 -0.8895128 14 Cl -1.5543116 0.0000000 -0.0210405 0.0000000 -0.8533204 0.0000000 -0.0173805 0.0000000 -0.8895128 15 Cl -1.5543116 0.0000000 0.0210405 0.0000000 -0.8533204 0.0000000 0.0173805 0.0000000 -0.8895128 16 Cl -1.5543116 0.0000000 0.0210405 0.0000000 -0.8533204 0.0000000 0.0173805 0.0000000 -0.8895128 17 Cl -0.9684882 0.0000000 -0.1559897 0.0000000 -0.9174256 0.0000000 -0.1825788 0.0000000 -1.4752957 18 Cl -0.9684882 0.0000000 -0.1559897 0.0000000 -0.9174256 0.0000000 -0.1825788 0.0000000 -1.4752957 19 Cl -0.9684882 0.0000000 0.1559897 0.0000000 -0.9174256 0.0000000 0.1825788 0.0000000 -1.4752957 20 Cl -0.9684882 0.0000000 0.1559897 0.0000000 -0.9174256 0.0000000 0.1825788 0.0000000 -1.4752957 21 Cl -1.0494747 -0.1350177 0.1043306 -0.1778187 -1.3281734 0.2638867 0.0823352 0.2584364 -0.9718718 22 Cl -1.0494747 0.1350177 0.1043306 0.1778187 -1.3281734 -0.2638867 0.0823352 -0.2584364 -0.9718718 23 Cl -1.0494747 0.1350177 -0.1043306 0.1778187 -1.3281734 0.2638867 -0.0823352 0.2584364 -0.9718718 24 Cl -1.0494747 -0.1350177 -0.1043306 -0.1778187 -1.3281734 -0.2638867 -0.0823352 -0.2584364 -0.9718718 25 Cl -1.0494747 -0.1350177 0.1043306 -0.1778187 -1.3281734 0.2638867 0.0823352 0.2584364 -0.9718718 26 Cl -1.0494747 0.1350177 0.1043306 0.1778187 -1.3281734 -0.2638867 0.0823352 -0.2584364 -0.9718718 27 Cl -1.0494747 0.1350177 -0.1043306 0.1778187 -1.3281734 0.2638867 -0.0823352 0.2584364 -0.9718718 28 Cl -1.0494747 -0.1350177 -0.1043306 -0.1778187 -1.3281734 -0.2638867 -0.0823352 -0.2584364 -0.9718718 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) 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 09:54:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:54:49]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.688835520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.278678020000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.869639530000001 Atomic positions (fractional): 1 Zn 0.73571358262324 0.75000000000000 0.42202147091654 65.380 2 Zn 0.26428641737677 0.25000000000000 0.57797852908347 65.380 3 Zn 0.23571358262323 0.75000000000000 0.07797852908347 65.380 4 Zn 0.76428641737676 0.25000000000000 0.92202147091653 65.380 5 Cs 0.13627623019455 0.75000000000000 0.40716714721363 132.905 6 Cs 0.86372376980545 0.25000000000000 0.59283285278637 132.905 7 Cs 0.63627623019455 0.75000000000000 0.09283285278638 132.905 8 Cs 0.36372376980545 0.25000000000000 0.90716714721363 132.905 9 Cs 0.47788490226966 0.75000000000000 0.67274812317659 132.905 10 Cs 0.52211509773034 0.25000000000000 0.32725187682341 132.905 11 Cs 0.97788490226966 0.75000000000000 0.82725187682341 132.905 12 Cs 0.02211509773034 0.25000000000000 0.17274812317659 132.905 13 Cl 0.50506607349493 0.75000000000000 0.40161797432617 35.453 14 Cl 0.49493392650507 0.25000000000000 0.59838202567383 35.453 15 Cl 0.00506607349493 0.75000000000000 0.09838202567383 35.453 16 Cl 0.99493392650507 0.25000000000000 0.90161797432617 35.453 17 Cl 0.81129272368496 0.75000000000000 0.58858706824540 35.453 18 Cl 0.18870727631504 0.25000000000000 0.41141293175460 35.453 19 Cl 0.31129272368496 0.75000000000000 0.91141293175460 35.453 20 Cl 0.68870727631504 0.25000000000000 0.08858706824540 35.453 21 Cl 0.82769067038267 0.00291353631496 0.34863205378560 35.453 22 Cl 0.17230932961733 0.50291353631496 0.65136794621440 35.453 23 Cl 0.32769067038267 0.49708646368504 0.15136794621440 35.453 24 Cl 0.67230932961733 0.99708646368504 0.84863205378560 35.453 25 Cl 0.17230932961733 0.99708646368504 0.65136794621440 35.453 26 Cl 0.82769067038267 0.49708646368504 0.34863205378560 35.453 27 Cl 0.67230932961733 0.50291353631496 0.84863205378560 35.453 28 Cl 0.32769067038267 0.00291353631496 0.15136794621440 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.377671039999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.557356040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.869639530000001 Atomic positions (fractional): 1 Zn 0.36785679131162 0.37500000000000 0.42202147091654 65.380 > 1 2 Zn 0.86785679131162 0.37500000000000 0.42202147091654 65.380 > 1 3 Zn 0.36785679131162 0.87500000000000 0.42202147091654 65.380 > 1 4 Zn 0.86785679131162 0.87500000000000 0.42202147091654 65.380 > 1 5 Zn 0.13214320868838 0.12500000000000 0.57797852908347 65.380 > 5 6 Zn 0.63214320868838 0.12500000000000 0.57797852908347 65.380 > 5 7 Zn 0.13214320868838 0.62500000000000 0.57797852908347 65.380 > 5 8 Zn 0.63214320868838 0.62500000000000 0.57797852908347 65.380 > 5 9 Zn 0.11785679131162 0.37500000000000 0.07797852908347 65.380 > 9 10 Zn 0.61785679131162 0.37500000000000 0.07797852908347 65.380 > 9 11 Zn 0.11785679131162 0.87500000000000 0.07797852908347 65.380 > 9 12 Zn 0.61785679131162 0.87500000000000 0.07797852908347 65.380 > 9 13 Zn 0.38214320868838 0.12500000000000 0.92202147091653 65.380 > 13 14 Zn 0.88214320868838 0.12500000000000 0.92202147091653 65.380 > 13 15 Zn 0.38214320868838 0.62500000000000 0.92202147091653 65.380 > 13 16 Zn 0.88214320868838 0.62500000000000 0.92202147091653 65.380 > 13 17 Cs 0.06813811509728 0.37500000000000 0.40716714721363 132.905 > 17 18 Cs 0.56813811509728 0.37500000000000 0.40716714721363 132.905 > 17 19 Cs 0.06813811509728 0.87500000000000 0.40716714721363 132.905 > 17 20 Cs 0.56813811509728 0.87500000000000 0.40716714721363 132.905 > 17 21 Cs 0.43186188490272 0.12500000000000 0.59283285278637 132.905 > 21 22 Cs 0.93186188490272 0.12500000000000 0.59283285278637 132.905 > 21 23 Cs 0.43186188490272 0.62500000000000 0.59283285278637 132.905 > 21 24 Cs 0.93186188490272 0.62500000000000 0.59283285278637 132.905 > 21 25 Cs 0.31813811509728 0.37500000000000 0.09283285278638 132.905 > 25 26 Cs 0.81813811509728 0.37500000000000 0.09283285278638 132.905 > 25 27 Cs 0.31813811509728 0.87500000000000 0.09283285278638 132.905 > 25 28 Cs 0.81813811509728 0.87500000000000 0.09283285278638 132.905 > 25 29 Cs 0.18186188490272 0.12500000000000 0.90716714721363 132.905 > 29 30 Cs 0.68186188490272 0.12500000000000 0.90716714721363 132.905 > 29 31 Cs 0.18186188490272 0.62500000000000 0.90716714721363 132.905 > 29 32 Cs 0.68186188490272 0.62500000000000 0.90716714721363 132.905 > 29 33 Cs 0.23894245113483 0.37500000000000 0.67274812317659 132.905 > 33 34 Cs 0.73894245113483 0.37500000000000 0.67274812317659 132.905 > 33 35 Cs 0.23894245113483 0.87500000000000 0.67274812317659 132.905 > 33 36 Cs 0.73894245113483 0.87500000000000 0.67274812317659 132.905 > 33 37 Cs 0.26105754886517 0.12500000000000 0.32725187682341 132.905 > 37 38 Cs 0.76105754886517 0.12500000000000 0.32725187682341 132.905 > 37 39 Cs 0.26105754886517 0.62500000000000 0.32725187682341 132.905 > 37 40 Cs 0.76105754886517 0.62500000000000 0.32725187682341 132.905 > 37 41 Cs 0.48894245113483 0.37500000000000 0.82725187682341 132.905 > 41 42 Cs 0.98894245113483 0.37500000000000 0.82725187682341 132.905 > 41 43 Cs 0.48894245113483 0.87500000000000 0.82725187682341 132.905 > 41 44 Cs 0.98894245113483 0.87500000000000 0.82725187682341 132.905 > 41 45 Cs 0.01105754886517 0.12500000000000 0.17274812317659 132.905 > 45 46 Cs 0.51105754886517 0.12500000000000 0.17274812317659 132.905 > 45 47 Cs 0.01105754886517 0.62500000000000 0.17274812317659 132.905 > 45 48 Cs 0.51105754886517 0.62500000000000 0.17274812317659 132.905 > 45 49 Cl 0.25253303674747 0.37500000000000 0.40161797432617 35.453 > 49 50 Cl 0.75253303674747 0.37500000000000 0.40161797432617 35.453 > 49 51 Cl 0.25253303674747 0.87500000000000 0.40161797432617 35.453 > 49 52 Cl 0.75253303674747 0.87500000000000 0.40161797432617 35.453 > 49 53 Cl 0.24746696325253 0.12500000000000 0.59838202567383 35.453 > 53 54 Cl 0.74746696325253 0.12500000000000 0.59838202567383 35.453 > 53 55 Cl 0.24746696325253 0.62500000000000 0.59838202567383 35.453 > 53 56 Cl 0.74746696325253 0.62500000000000 0.59838202567383 35.453 > 53 57 Cl 0.00253303674747 0.37500000000000 0.09838202567383 35.453 > 57 58 Cl 0.50253303674747 0.37500000000000 0.09838202567383 35.453 > 57 59 Cl 0.00253303674747 0.87500000000000 0.09838202567383 35.453 > 57 60 Cl 0.50253303674747 0.87500000000000 0.09838202567383 35.453 > 57 61 Cl 0.49746696325253 0.12500000000000 0.90161797432617 35.453 > 61 62 Cl 0.99746696325253 0.12500000000000 0.90161797432617 35.453 > 61 63 Cl 0.49746696325253 0.62500000000000 0.90161797432617 35.453 > 61 64 Cl 0.99746696325253 0.62500000000000 0.90161797432617 35.453 > 61 65 Cl 0.40564636184248 0.37500000000000 0.58858706824540 35.453 > 65 66 Cl 0.90564636184248 0.37500000000000 0.58858706824540 35.453 > 65 67 Cl 0.40564636184248 0.87500000000000 0.58858706824540 35.453 > 65 68 Cl 0.90564636184248 0.87500000000000 0.58858706824540 35.453 > 65 69 Cl 0.09435363815752 0.12500000000000 0.41141293175460 35.453 > 69 70 Cl 0.59435363815752 0.12500000000000 0.41141293175460 35.453 > 69 71 Cl 0.09435363815752 0.62500000000000 0.41141293175460 35.453 > 69 72 Cl 0.59435363815752 0.62500000000000 0.41141293175460 35.453 > 69 73 Cl 0.15564636184248 0.37500000000000 0.91141293175460 35.453 > 73 74 Cl 0.65564636184248 0.37500000000000 0.91141293175460 35.453 > 73 75 Cl 0.15564636184248 0.87500000000000 0.91141293175460 35.453 > 73 76 Cl 0.65564636184248 0.87500000000000 0.91141293175460 35.453 > 73 77 Cl 0.34435363815752 0.12500000000000 0.08858706824540 35.453 > 77 78 Cl 0.84435363815752 0.12500000000000 0.08858706824540 35.453 > 77 79 Cl 0.34435363815752 0.62500000000000 0.08858706824540 35.453 > 77 80 Cl 0.84435363815752 0.62500000000000 0.08858706824540 35.453 > 77 81 Cl 0.41384533519134 0.00145676815748 0.34863205378560 35.453 > 81 82 Cl 0.91384533519134 0.00145676815748 0.34863205378560 35.453 > 81 83 Cl 0.41384533519134 0.50145676815748 0.34863205378560 35.453 > 81 84 Cl 0.91384533519134 0.50145676815748 0.34863205378560 35.453 > 81 85 Cl 0.08615466480866 0.25145676815748 0.65136794621440 35.453 > 85 86 Cl 0.58615466480866 0.25145676815748 0.65136794621440 35.453 > 85 87 Cl 0.08615466480866 0.75145676815748 0.65136794621440 35.453 > 85 88 Cl 0.58615466480866 0.75145676815748 0.65136794621440 35.453 > 85 89 Cl 0.16384533519134 0.24854323184252 0.15136794621440 35.453 > 89 90 Cl 0.66384533519134 0.24854323184252 0.15136794621440 35.453 > 89 91 Cl 0.16384533519134 0.74854323184252 0.15136794621440 35.453 > 89 92 Cl 0.66384533519134 0.74854323184252 0.15136794621440 35.453 > 89 93 Cl 0.33615466480866 0.49854323184252 0.84863205378560 35.453 > 93 94 Cl 0.83615466480866 0.49854323184252 0.84863205378560 35.453 > 93 95 Cl 0.33615466480866 0.99854323184252 0.84863205378560 35.453 > 93 96 Cl 0.83615466480866 0.99854323184252 0.84863205378560 35.453 > 93 97 Cl 0.08615466480866 0.49854323184252 0.65136794621440 35.453 > 97 98 Cl 0.58615466480866 0.49854323184252 0.65136794621440 35.453 > 97 99 Cl 0.08615466480866 0.99854323184252 0.65136794621440 35.453 > 97 100 Cl 0.58615466480866 0.99854323184252 0.65136794621440 35.453 > 97 101 Cl 0.41384533519134 0.24854323184252 0.34863205378560 35.453 > 101 102 Cl 0.91384533519134 0.24854323184252 0.34863205378560 35.453 > 101 103 Cl 0.41384533519134 0.74854323184252 0.34863205378560 35.453 > 101 104 Cl 0.91384533519134 0.74854323184252 0.34863205378560 35.453 > 101 105 Cl 0.33615466480866 0.25145676815748 0.84863205378560 35.453 > 105 106 Cl 0.83615466480866 0.25145676815748 0.84863205378560 35.453 > 105 107 Cl 0.33615466480866 0.75145676815748 0.84863205378560 35.453 > 105 108 Cl 0.83615466480866 0.75145676815748 0.84863205378560 35.453 > 105 109 Cl 0.16384533519134 0.00145676815748 0.15136794621440 35.453 > 109 110 Cl 0.66384533519134 0.00145676815748 0.15136794621440 35.453 > 109 111 Cl 0.16384533519134 0.50145676815748 0.15136794621440 35.453 > 109 112 Cl 0.66384533519134 0.50145676815748 0.15136794621440 35.453 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.7983105 0.0000000 0.0000000 0.0000000 2.7589129 0.0000000 0.0000000 0.0000000 2.7235477 -------------------------- Born effective charges -------------------------- 1 Zn 1.8311333 0.0000000 0.0479912 0.0000000 1.8203394 0.0000000 0.0570385 0.0000000 1.6958462 2 Zn 1.8311333 0.0000000 0.0479912 0.0000000 1.8203394 0.0000000 0.0570385 0.0000000 1.6958462 3 Zn 1.8311333 0.0000000 -0.0479912 0.0000000 1.8203394 0.0000000 -0.0570385 0.0000000 1.6958462 4 Zn 1.8311333 0.0000000 -0.0479912 0.0000000 1.8203394 0.0000000 -0.0570385 0.0000000 1.6958462 5 Cs 1.4084330 0.0000000 0.0079072 0.0000000 1.3305064 0.0000000 0.0057355 0.0000000 1.2564526 6 Cs 1.4084330 0.0000000 0.0079072 0.0000000 1.3305064 0.0000000 0.0057355 0.0000000 1.2564526 7 Cs 1.4084330 0.0000000 -0.0079072 0.0000000 1.3305064 0.0000000 -0.0057355 0.0000000 1.2564526 8 Cs 1.4084330 0.0000000 -0.0079072 0.0000000 1.3305064 0.0000000 -0.0057355 0.0000000 1.2564526 9 Cs 1.3821830 0.0000000 -0.0100086 0.0000000 1.2762471 0.0000000 0.0012995 0.0000000 1.3562531 10 Cs 1.3821830 0.0000000 -0.0100086 0.0000000 1.2762471 0.0000000 0.0012995 0.0000000 1.3562531 11 Cs 1.3821830 0.0000000 0.0100086 0.0000000 1.2762471 0.0000000 -0.0012995 0.0000000 1.3562531 12 Cs 1.3821830 0.0000000 0.0100086 0.0000000 1.2762471 0.0000000 -0.0012995 0.0000000 1.3562531 13 Cl -1.5543116 0.0000000 -0.0210405 0.0000000 -0.8533204 0.0000000 -0.0173805 0.0000000 -0.8895128 14 Cl -1.5543116 0.0000000 -0.0210405 0.0000000 -0.8533204 0.0000000 -0.0173805 0.0000000 -0.8895128 15 Cl -1.5543116 0.0000000 0.0210405 0.0000000 -0.8533204 0.0000000 0.0173805 0.0000000 -0.8895128 16 Cl -1.5543116 0.0000000 0.0210405 0.0000000 -0.8533204 0.0000000 0.0173805 0.0000000 -0.8895128 17 Cl -0.9684882 0.0000000 -0.1559897 0.0000000 -0.9174256 0.0000000 -0.1825788 0.0000000 -1.4752957 18 Cl -0.9684882 0.0000000 -0.1559897 0.0000000 -0.9174256 0.0000000 -0.1825788 0.0000000 -1.4752957 19 Cl -0.9684882 0.0000000 0.1559897 0.0000000 -0.9174256 0.0000000 0.1825788 0.0000000 -1.4752957 20 Cl -0.9684882 0.0000000 0.1559897 0.0000000 -0.9174256 0.0000000 0.1825788 0.0000000 -1.4752957 21 Cl -1.0494747 -0.1350177 0.1043306 -0.1778187 -1.3281734 0.2638867 0.0823352 0.2584364 -0.9718718 22 Cl -1.0494747 0.1350177 0.1043306 0.1778187 -1.3281734 -0.2638867 0.0823352 -0.2584364 -0.9718718 23 Cl -1.0494747 0.1350177 -0.1043306 0.1778187 -1.3281734 0.2638867 -0.0823352 0.2584364 -0.9718718 24 Cl -1.0494747 -0.1350177 -0.1043306 -0.1778187 -1.3281734 -0.2638867 -0.0823352 -0.2584364 -0.9718718 25 Cl -1.0494747 -0.1350177 0.1043306 -0.1778187 -1.3281734 0.2638867 0.0823352 0.2584364 -0.9718718 26 Cl -1.0494747 0.1350177 0.1043306 0.1778187 -1.3281734 -0.2638867 0.0823352 -0.2584364 -0.9718718 27 Cl -1.0494747 0.1350177 -0.1043306 0.1778187 -1.3281734 0.2638867 -0.0823352 0.2584364 -0.9718718 28 Cl -1.0494747 -0.1350177 -0.1043306 -0.1778187 -1.3281734 -0.2638867 -0.0823352 -0.2584364 -0.9718718 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 7 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.43, Number of G-points: 305, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.581 ( 0.000 0.000 0.000) 0.000 0.582 ( 0.000 0.000 0.000) 0.000 0.605 ( 0.000 0.000 0.000) 0.000 0.620 ( 0.000 0.000 0.000) 0.000 0.687 ( 0.000 0.000 0.000) 0.000 0.732 ( 0.000 0.000 0.000) 0.000 0.739 ( 0.000 0.000 0.000) 0.000 0.831 ( 0.000 0.000 0.000) 0.000 0.947 ( 0.000 0.000 0.000) 0.000 0.969 ( 0.000 0.000 0.000) 0.000 0.995 ( 0.000 0.000 0.000) 0.000 1.022 ( 0.000 0.000 0.000) 0.000 1.085 ( 0.000 0.000 0.000) 0.000 1.190 ( 0.000 0.000 0.000) 0.000 1.218 ( 0.000 0.000 0.000) 0.000 1.271 ( 0.000 0.000 0.000) 0.000 1.298 ( 0.000 0.000 0.000) 0.000 1.324 ( 0.000 0.000 0.000) 0.000 1.362 ( 0.000 0.000 0.000) 0.000 1.381 ( 0.000 0.000 0.000) 0.000 1.430 ( 0.000 0.000 0.000) 0.000 1.445 ( 0.000 0.000 0.000) 0.000 1.516 ( 0.000 0.000 0.000) 0.000 1.519 ( 0.000 0.000 0.000) 0.000 1.521 ( 0.000 0.000 0.000) 0.000 1.542 ( 0.000 0.000 0.000) 0.000 1.714 ( 0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 1.770 ( 0.000 0.000 0.000) 0.000 1.864 ( 0.000 0.000 0.000) 0.000 1.922 ( 0.000 0.000 0.000) 0.000 1.967 ( 0.000 0.000 0.000) 0.000 1.982 ( 0.000 0.000 0.000) 0.000 2.004 ( 0.000 0.000 0.000) 0.000 2.014 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.074 ( 0.000 0.000 0.000) 0.000 2.104 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.195 ( 0.000 0.000 0.000) 0.000 2.264 ( 0.000 0.000 0.000) 0.000 2.285 ( 0.000 0.000 0.000) 0.000 2.343 ( 0.000 0.000 0.000) 0.000 2.445 ( 0.000 0.000 0.000) 0.000 2.503 ( 0.000 0.000 0.000) 0.000 2.993 ( 0.000 0.000 0.000) 0.000 3.031 ( 0.000 0.000 0.000) 0.000 3.109 ( 0.000 0.000 0.000) 0.000 3.197 ( 0.000 0.000 0.000) 0.000 3.287 ( 0.000 0.000 0.000) 0.000 3.306 ( 0.000 0.000 0.000) 0.000 3.346 ( 0.000 0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.554 ( 0.000 0.000 0.000) 0.000 3.619 ( 0.000 0.000 0.000) 0.000 3.623 ( 0.000 0.000 0.000) 0.000 3.630 ( 0.000 0.000 0.000) 0.000 3.699 ( 0.000 0.000 0.000) 0.000 3.700 ( 0.000 0.000 0.000) 0.000 3.736 ( 0.000 0.000 0.000) 0.000 3.830 ( 0.000 0.000 0.000) 0.000 3.985 ( 0.000 0.000 0.000) 0.000 4.022 ( 0.000 0.000 0.000) 0.000 4.079 ( 0.000 0.000 0.000) 0.000 4.234 ( 0.000 0.000 0.000) 0.000 8.171 ( 0.000 0.000 0.000) 0.000 8.314 ( 0.000 0.000 0.000) 0.000 8.321 ( 0.000 0.000 0.000) 0.000 8.402 ( 0.000 0.000 0.000) 0.000 8.550 ( 0.000 0.000 0.000) 0.000 8.576 ( 0.000 0.000 0.000) 0.000 8.637 ( 0.000 0.000 0.000) 0.000 8.639 ( 0.000 0.000 0.000) 0.000 8.640 ( 0.000 0.000 0.000) 0.000 8.640 ( 0.000 0.000 0.000) 0.000 8.662 ( 0.000 0.000 0.000) 0.000 8.826 ( 0.000 0.000 0.000) 0.000 8.944 ( 0.000 0.000 0.000) 0.000 8.947 ( 0.000 0.000 0.000) 0.000 9.002 ( 0.000 0.000 0.000) 0.000 9.065 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.260 ( 12.096 0.000 0.000) 12.096 0.284 ( 13.333 0.000 0.000) 13.333 0.509 ( 18.226 0.000 0.000) 18.226 0.573 ( 5.237 0.000 0.000) 5.237 0.607 ( 2.516 0.000 0.000) 2.516 0.669 ( -1.206 0.000 0.000) 1.206 0.730 ( -0.645 0.000 0.000) 0.645 0.748 ( 6.004 0.000 0.000) 6.004 0.749 ( 7.614 0.000 0.000) 7.614 0.760 ( 2.177 0.000 0.000) 2.177 0.843 ( 0.932 0.000 0.000) 0.932 0.969 ( -1.175 0.000 0.000) 1.175 0.973 ( 2.702 0.000 0.000) 2.702 1.020 ( 2.124 0.000 0.000) 2.124 1.056 ( 2.903 0.000 0.000) 2.903 1.096 ( 0.249 0.000 0.000) 0.249 1.138 ( -2.255 0.000 0.000) 2.255 1.209 ( -6.108 0.000 0.000) 6.108 1.259 ( 4.043 0.000 0.000) 4.043 1.290 ( -2.849 0.000 0.000) 2.849 1.298 ( 1.105 0.000 0.000) 1.105 1.336 ( -2.367 0.000 0.000) 2.367 1.352 ( -2.569 0.000 0.000) 2.569 1.449 ( 0.051 0.000 0.000) 0.051 1.453 ( 2.047 0.000 0.000) 2.047 1.457 ( -1.077 0.000 0.000) 1.077 1.562 ( 1.582 0.000 0.000) 1.582 1.593 ( 2.958 0.000 0.000) 2.958 1.626 ( 3.148 0.000 0.000) 3.148 1.714 ( -2.960 0.000 0.000) 2.960 1.734 ( -1.897 0.000 0.000) 1.897 1.734 ( 1.357 0.000 0.000) 1.357 1.768 ( -9.794 0.000 0.000) 9.794 1.901 ( -3.060 0.000 0.000) 3.060 1.945 ( -0.773 0.000 0.000) 0.773 1.948 ( -1.022 0.000 0.000) 1.022 2.011 ( -3.278 0.000 0.000) 3.278 2.041 ( -2.210 0.000 0.000) 2.210 2.060 ( 3.180 0.000 0.000) 3.180 2.084 ( 1.407 0.000 0.000) 1.407 2.128 ( 1.214 0.000 0.000) 1.214 2.147 ( -1.610 0.000 0.000) 1.610 2.243 ( 1.284 0.000 0.000) 1.284 2.276 ( 0.600 0.000 0.000) 0.600 2.299 ( 2.277 0.000 0.000) 2.277 2.319 ( -2.343 0.000 0.000) 2.343 2.512 ( 0.728 0.000 0.000) 0.728 2.660 ( -3.424 0.000 0.000) 3.424 2.998 ( 0.505 0.000 0.000) 0.505 3.036 ( 0.200 0.000 0.000) 0.200 3.109 ( 0.156 0.000 0.000) 0.156 3.187 ( -1.013 0.000 0.000) 1.013 3.290 ( 0.300 0.000 0.000) 0.300 3.326 ( 1.329 0.000 0.000) 1.329 3.329 ( -0.996 0.000 0.000) 0.996 3.423 ( 1.071 0.000 0.000) 1.071 3.558 ( 0.395 0.000 0.000) 0.395 3.616 ( -0.714 0.000 0.000) 0.714 3.623 ( 0.372 0.000 0.000) 0.372 3.631 ( 0.087 0.000 0.000) 0.087 3.680 ( -3.353 0.000 0.000) 3.353 3.697 ( -0.266 0.000 0.000) 0.266 3.697 ( -0.179 0.000 0.000) 0.179 3.862 ( -3.678 0.000 0.000) 3.678 4.080 ( 4.207 0.000 0.000) 4.207 4.107 ( 2.188 0.000 0.000) 2.188 4.254 ( 1.808 0.000 0.000) 1.808 4.477 ( -2.621 0.000 0.000) 2.621 8.182 ( 1.043 0.000 0.000) 1.043 8.280 ( -1.743 0.000 0.000) 1.743 8.359 ( 2.045 0.000 0.000) 2.045 8.447 ( -0.532 0.000 0.000) 0.532 8.570 ( 1.716 0.000 0.000) 1.716 8.603 ( 2.489 0.000 0.000) 2.489 8.637 ( 0.026 0.000 0.000) 0.026 8.639 ( -0.043 0.000 0.000) 0.043 8.639 ( 0.019 0.000 0.000) 0.019 8.641 ( 0.023 0.000 0.000) 0.023 8.664 ( 0.048 0.000 0.000) 0.048 8.889 ( -4.429 0.000 0.000) 4.429 8.966 ( 1.466 0.000 0.000) 1.466 9.012 ( 0.296 0.000 0.000) 0.296 9.080 ( 1.720 0.000 0.000) 1.720 9.291 ( -2.167 0.000 0.000) 2.167 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 7.663 0.000 0.000) 7.663 0.533 ( 9.846 0.000 0.000) 9.846 0.548 ( -0.668 0.000 0.000) 0.668 0.642 ( -1.817 0.000 0.000) 1.817 0.662 ( 3.208 0.000 0.000) 3.208 0.730 ( 1.490 0.000 0.000) 1.490 0.749 ( -2.740 0.000 0.000) 2.740 0.795 ( -0.631 0.000 0.000) 0.631 0.857 ( 0.152 0.000 0.000) 0.152 0.879 ( -4.898 0.000 0.000) 4.898 0.910 ( 7.542 0.000 0.000) 7.542 0.991 ( 10.634 0.000 0.000) 10.634 1.030 ( 2.237 0.000 0.000) 2.237 1.041 ( -1.311 0.000 0.000) 1.311 1.068 ( 2.147 0.000 0.000) 2.147 1.096 ( -0.354 0.000 0.000) 0.354 1.151 ( 2.775 0.000 0.000) 2.775 1.168 ( 4.155 0.000 0.000) 4.155 1.223 ( -3.530 0.000 0.000) 3.530 1.293 ( -0.966 0.000 0.000) 0.966 1.297 ( -1.884 0.000 0.000) 1.884 1.331 ( 3.141 0.000 0.000) 3.141 1.359 ( 2.606 0.000 0.000) 2.606 1.437 ( -3.032 0.000 0.000) 3.032 1.491 ( 0.324 0.000 0.000) 0.324 1.494 ( -12.036 0.000 0.000) 12.036 1.497 ( 4.285 0.000 0.000) 4.285 1.577 ( -1.540 0.000 0.000) 1.540 1.630 ( 0.693 0.000 0.000) 0.693 1.645 ( -2.290 0.000 0.000) 2.290 1.701 ( 3.785 0.000 0.000) 3.785 1.734 ( 0.431 0.000 0.000) 0.431 1.751 ( 0.687 0.000 0.000) 0.687 1.806 ( -4.390 0.000 0.000) 4.390 1.929 ( -1.160 0.000 0.000) 1.160 1.943 ( -2.736 0.000 0.000) 2.736 1.952 ( 1.328 0.000 0.000) 1.328 1.993 ( -2.359 0.000 0.000) 2.359 2.115 ( 1.299 0.000 0.000) 1.299 2.116 ( 2.043 0.000 0.000) 2.043 2.128 ( -0.245 0.000 0.000) 0.245 2.140 ( -0.194 0.000 0.000) 0.194 2.223 ( -0.962 0.000 0.000) 0.962 2.249 ( -3.361 0.000 0.000) 3.361 2.326 ( 2.170 0.000 0.000) 2.170 2.339 ( 0.977 0.000 0.000) 0.977 2.530 ( 1.229 0.000 0.000) 1.229 2.579 ( -3.644 0.000 0.000) 3.644 3.013 ( 0.870 0.000 0.000) 0.870 3.031 ( -0.698 0.000 0.000) 0.698 3.125 ( 1.379 0.000 0.000) 1.379 3.158 ( -1.650 0.000 0.000) 1.650 3.305 ( 0.843 0.000 0.000) 0.843 3.316 ( -0.339 0.000 0.000) 0.339 3.357 ( 1.883 0.000 0.000) 1.883 3.408 ( -2.497 0.000 0.000) 2.497 3.572 ( 1.031 0.000 0.000) 1.031 3.596 ( -1.168 0.000 0.000) 1.168 3.631 ( 0.258 0.000 0.000) 0.258 3.633 ( 0.058 0.000 0.000) 0.058 3.674 ( 3.041 0.000 0.000) 3.041 3.692 ( -0.133 0.000 0.000) 0.133 3.693 ( -0.178 0.000 0.000) 0.178 3.768 ( -5.117 0.000 0.000) 5.117 4.149 ( 1.429 0.000 0.000) 1.429 4.149 ( 1.763 0.000 0.000) 1.763 4.311 ( 3.840 0.000 0.000) 3.840 4.402 ( -4.416 0.000 0.000) 4.416 8.210 ( 1.582 0.000 0.000) 1.582 8.244 ( -1.714 0.000 0.000) 1.714 8.400 ( 1.817 0.000 0.000) 1.817 8.430 ( -1.104 0.000 0.000) 1.104 8.611 ( 2.044 0.000 0.000) 2.044 8.638 ( 0.022 0.000 0.000) 0.022 8.638 ( -0.029 0.000 0.000) 0.029 8.640 ( 0.039 0.000 0.000) 0.039 8.641 ( -0.016 0.000 0.000) 0.016 8.643 ( -0.559 0.000 0.000) 0.559 8.685 ( 3.739 0.000 0.000) 3.739 8.784 ( -5.288 0.000 0.000) 5.288 8.992 ( 0.989 0.000 0.000) 0.989 9.008 ( -0.557 0.000 0.000) 0.557 9.143 ( 4.045 0.000 0.000) 4.045 9.228 ( -3.840 0.000 0.000) 3.840 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.224 ( 0.000 10.447 0.000) 10.447 0.267 ( 0.000 13.603 0.000) 13.603 0.478 ( 0.000 18.688 0.000) 18.688 0.526 ( 0.000 -3.360 0.000) 3.360 0.563 ( 0.000 -3.640 0.000) 3.640 0.584 ( 0.000 3.715 0.000) 3.715 0.603 ( 0.000 0.599 0.000) 0.599 0.799 ( 0.000 9.085 0.000) 9.085 0.835 ( 0.000 6.070 0.000) 6.070 0.936 ( 0.000 14.984 0.000) 14.984 0.971 ( 0.000 2.230 0.000) 2.230 0.974 ( 0.000 3.829 0.000) 3.829 1.012 ( 0.000 3.707 0.000) 3.707 1.026 ( 0.000 2.836 0.000) 2.836 1.037 ( 0.000 1.340 0.000) 1.340 1.105 ( 0.000 2.112 0.000) 2.112 1.200 ( 0.000 -1.600 0.000) 1.600 1.236 ( 0.000 3.999 0.000) 3.999 1.276 ( 0.000 0.835 0.000) 0.835 1.306 ( 0.000 3.114 0.000) 3.114 1.330 ( 0.000 -2.530 0.000) 2.530 1.381 ( 0.000 2.825 0.000) 2.825 1.403 ( 0.000 0.441 0.000) 0.441 1.415 ( 0.000 -0.278 0.000) 0.278 1.429 ( 0.000 -1.700 0.000) 1.700 1.500 ( 0.000 -2.137 0.000) 2.137 1.513 ( 0.000 -0.470 0.000) 0.470 1.522 ( 0.000 0.721 0.000) 0.721 1.698 ( 0.000 -0.966 0.000) 0.966 1.743 ( 0.000 -1.816 0.000) 1.816 1.757 ( 0.000 1.039 0.000) 1.039 1.841 ( 0.000 -3.959 0.000) 3.959 1.897 ( 0.000 0.592 0.000) 0.592 1.903 ( 0.000 5.333 0.000) 5.333 1.958 ( 0.000 -0.217 0.000) 0.217 1.975 ( 0.000 -3.529 0.000) 3.529 2.048 ( 0.000 2.334 0.000) 2.334 2.052 ( 0.000 5.702 0.000) 5.702 2.097 ( 0.000 3.738 0.000) 3.738 2.114 ( 0.000 -1.147 0.000) 1.147 2.142 ( 0.000 3.304 0.000) 3.304 2.185 ( 0.000 -0.966 0.000) 0.966 2.267 ( 0.000 -1.585 0.000) 1.585 2.275 ( 0.000 1.245 0.000) 1.245 2.332 ( 0.000 -1.044 0.000) 1.044 2.413 ( 0.000 -0.373 0.000) 0.373 2.437 ( 0.000 -0.547 0.000) 0.547 2.468 ( 0.000 -2.977 0.000) 2.977 3.040 ( 0.000 4.316 0.000) 4.316 3.081 ( 0.000 2.630 0.000) 2.630 3.120 ( 0.000 0.796 0.000) 0.796 3.211 ( 0.000 1.135 0.000) 1.135 3.286 ( 0.000 -0.096 0.000) 0.096 3.294 ( 0.000 -1.208 0.000) 1.208 3.338 ( 0.000 -0.811 0.000) 0.811 3.389 ( 0.000 -1.125 0.000) 1.125 3.538 ( 0.000 -1.245 0.000) 1.245 3.573 ( 0.000 -3.702 0.000) 3.702 3.615 ( 0.000 -0.697 0.000) 0.697 3.719 ( 0.000 1.587 0.000) 1.587 3.738 ( 0.000 3.338 0.000) 3.338 3.809 ( 0.000 5.045 0.000) 5.045 3.825 ( 0.000 -0.375 0.000) 0.375 3.966 ( 0.000 -1.767 0.000) 1.767 4.011 ( 0.000 -1.028 0.000) 1.028 4.028 ( 0.000 -1.044 0.000) 1.044 4.065 ( 0.000 -1.295 0.000) 1.295 4.205 ( 0.000 -2.940 0.000) 2.940 8.170 ( 0.000 -0.025 0.000) 0.025 8.301 ( 0.000 -1.171 0.000) 1.171 8.309 ( 0.000 -1.131 0.000) 1.131 8.379 ( 0.000 -2.410 0.000) 2.410 8.548 ( 0.000 -0.269 0.000) 0.269 8.548 ( 0.000 -1.493 0.000) 1.493 8.604 ( 0.000 -2.594 0.000) 2.594 8.608 ( 0.000 -1.825 0.000) 1.825 8.709 ( 0.000 5.339 0.000) 5.339 8.712 ( 0.000 3.373 0.000) 3.373 8.823 ( 0.000 -0.361 0.000) 0.361 8.916 ( 0.000 -2.384 0.000) 2.384 8.950 ( 0.000 0.353 0.000) 0.353 9.041 ( 0.000 -2.293 0.000) 2.293 9.052 ( 0.000 4.504 0.000) 4.504 9.219 ( 0.000 2.189 0.000) 2.189 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.20 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( 8.170 5.903 0.000) 10.079 0.374 ( 10.099 8.054 0.000) 12.918 0.515 ( 0.442 -1.929 0.000) 1.980 0.565 ( 2.567 -2.748 0.000) 3.761 0.670 ( 4.093 -3.695 0.000) 5.514 0.709 ( 4.022 0.301 0.000) 4.033 0.717 ( 16.785 14.441 0.000) 22.142 0.792 ( 1.086 7.801 0.000) 7.876 0.883 ( 3.977 6.605 0.000) 7.710 0.895 ( -1.434 12.211 0.000) 12.295 0.993 ( 2.028 4.032 0.000) 4.513 1.000 ( 3.051 11.135 0.000) 11.545 1.014 ( 0.317 0.732 0.000) 0.798 1.018 ( 0.143 3.983 0.000) 3.986 1.074 ( 2.390 -0.228 0.000) 2.401 1.109 ( -0.038 1.344 0.000) 1.345 1.177 ( -3.354 3.536 0.000) 4.874 1.193 ( -6.707 1.586 0.000) 6.891 1.243 ( 3.543 -0.627 0.000) 3.598 1.293 ( -1.978 -2.503 0.000) 3.190 1.341 ( -2.908 2.590 0.000) 3.895 1.344 ( 2.272 3.398 0.000) 4.088 1.385 ( -3.265 1.599 0.000) 3.635 1.429 ( -0.680 -2.261 0.000) 2.361 1.444 ( -0.851 -0.869 0.000) 1.216 1.447 ( 2.961 0.013 0.000) 2.961 1.556 ( 2.507 0.276 0.000) 2.522 1.574 ( 2.282 -2.282 0.000) 3.227 1.666 ( -2.071 -1.183 0.000) 2.385 1.729 ( -0.322 -0.412 0.000) 0.522 1.731 ( -3.116 2.294 0.000) 3.870 1.764 ( -7.210 -0.759 0.000) 7.250 1.812 ( -1.026 6.481 0.000) 6.562 1.881 ( -3.587 -0.578 0.000) 3.633 1.948 ( -0.070 0.394 0.000) 0.400 1.969 ( -1.801 -2.736 0.000) 3.275 2.012 ( -0.673 4.599 0.000) 4.648 2.096 ( 1.112 2.122 0.000) 2.395 2.108 ( -1.715 4.331 0.000) 4.658 2.110 ( 2.160 4.652 0.000) 5.129 2.113 ( -1.004 -0.627 0.000) 1.184 2.217 ( 1.531 -1.943 0.000) 2.474 2.250 ( -1.454 2.533 0.000) 2.921 2.285 ( -1.346 5.035 0.000) 5.212 2.291 ( 0.962 -0.355 0.000) 1.026 2.304 ( -2.322 -1.371 0.000) 2.697 2.483 ( 1.028 -2.571 0.000) 2.769 2.555 ( 0.152 -7.502 0.000) 7.503 3.046 ( 0.587 4.420 0.000) 4.459 3.067 ( 0.324 3.033 0.000) 3.050 3.149 ( 0.664 1.898 0.000) 2.010 3.202 ( -0.845 1.346 0.000) 1.590 3.275 ( -0.053 -0.785 0.000) 0.787 3.317 ( 1.210 -0.867 0.000) 1.489 3.322 ( -0.879 -0.600 0.000) 1.064 3.389 ( -0.565 -2.988 0.000) 3.041 3.544 ( 0.759 -1.092 0.000) 1.330 3.593 ( 1.922 -1.920 0.000) 2.716 3.594 ( -1.261 -0.677 0.000) 1.431 3.675 ( -2.948 2.223 0.000) 3.692 3.715 ( -2.311 2.566 0.000) 3.454 3.735 ( -1.145 3.708 0.000) 3.880 3.763 ( -2.504 4.816 0.000) 5.428 3.843 ( -3.658 -1.871 0.000) 4.109 4.067 ( 3.943 -1.188 0.000) 4.118 4.085 ( 2.052 -2.174 0.000) 2.990 4.224 ( 1.765 -2.950 0.000) 3.438 4.317 ( 6.315 -10.002 0.000) 11.829 8.179 ( 0.956 -0.111 0.000) 0.962 8.271 ( -1.579 -0.827 0.000) 1.783 8.344 ( 1.928 -1.449 0.000) 2.412 8.404 ( 1.091 -3.128 0.000) 3.313 8.553 ( 0.412 -1.424 0.000) 1.482 8.554 ( 0.377 -2.277 0.000) 2.308 8.614 ( 0.914 -1.687 0.000) 1.919 8.620 ( 1.002 -1.409 0.000) 1.729 8.695 ( -0.368 3.155 0.000) 3.176 8.735 ( -3.737 4.940 0.000) 6.194 8.736 ( 1.405 5.783 0.000) 5.952 8.904 ( -2.009 0.054 0.000) 2.010 8.963 ( 0.935 -0.316 0.000) 0.987 9.035 ( -1.451 2.875 0.000) 3.221 9.061 ( 2.096 -1.736 0.000) 2.722 9.242 ( -0.195 -2.022 0.000) 2.032 ======================= Grid point 7 (6/36) ======================= q-point: ( 0.40 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 5.370 1.173 0.000) 5.497 0.528 ( 0.268 -1.084 0.000) 1.117 0.594 ( 9.576 5.124 0.000) 10.861 0.627 ( 2.863 -2.251 0.000) 3.642 0.684 ( -1.950 -3.190 0.000) 3.739 0.717 ( -2.056 4.849 0.000) 5.267 0.861 ( 4.873 2.577 0.000) 5.512 0.875 ( 1.346 10.216 0.000) 10.304 0.932 ( -3.166 7.288 0.000) 7.946 0.983 ( -4.142 4.843 0.000) 6.373 1.001 ( 1.846 6.868 0.000) 7.111 1.022 ( 0.460 3.156 0.000) 3.189 1.040 ( 1.657 2.801 0.000) 3.255 1.045 ( 1.603 3.569 0.000) 3.913 1.110 ( 0.637 2.867 0.000) 2.937 1.113 ( 0.419 1.984 0.000) 2.028 1.168 ( 2.460 1.166 0.000) 2.722 1.178 ( 12.937 5.798 0.000) 14.177 1.251 ( -3.080 -0.528 0.000) 3.125 1.291 ( 0.338 0.766 0.000) 0.837 1.308 ( -1.158 2.830 0.000) 3.058 1.332 ( 1.473 -0.125 0.000) 1.478 1.375 ( -0.353 -0.179 0.000) 0.396 1.436 ( -0.331 0.031 0.000) 0.333 1.472 ( 2.775 -0.427 0.000) 2.808 1.496 ( 0.933 0.667 0.000) 1.147 1.544 ( -8.725 3.046 0.000) 9.241 1.583 ( -2.448 -0.583 0.000) 2.516 1.610 ( 0.008 -1.571 0.000) 1.571 1.614 ( -1.280 -1.748 0.000) 2.167 1.703 ( 1.329 0.315 0.000) 1.366 1.763 ( 1.153 2.255 0.000) 2.533 1.777 ( -3.414 -2.007 0.000) 3.960 1.808 ( -0.568 4.326 0.000) 4.363 1.925 ( -1.610 -0.865 0.000) 1.827 1.935 ( -1.579 0.768 0.000) 1.756 2.030 ( 2.034 6.458 0.000) 6.771 2.072 ( -1.721 6.224 0.000) 6.457 2.106 ( 0.538 -0.747 0.000) 0.920 2.113 ( 0.558 0.254 0.000) 0.613 2.151 ( 1.248 2.701 0.000) 2.975 2.184 ( -2.526 0.002 0.000) 2.526 2.241 ( -0.656 4.769 0.000) 4.814 2.246 ( -1.987 0.258 0.000) 2.003 2.301 ( 1.492 -2.075 0.000) 2.556 2.311 ( 0.481 -2.056 0.000) 2.112 2.498 ( 0.502 -2.869 0.000) 2.913 2.520 ( -1.943 -4.935 0.000) 5.304 3.063 ( 0.944 4.519 0.000) 4.617 3.076 ( -0.062 3.921 0.000) 3.922 3.156 ( 0.625 2.555 0.000) 2.630 3.179 ( -1.324 1.858 0.000) 2.282 3.290 ( 1.346 -1.521 0.000) 2.031 3.311 ( -0.427 -0.462 0.000) 0.629 3.335 ( 0.639 -1.598 0.000) 1.721 3.360 ( -1.884 -3.980 0.000) 4.404 3.566 ( 1.110 -0.497 0.000) 1.216 3.582 ( -0.389 -0.898 0.000) 0.979 3.645 ( -0.329 1.139 0.000) 1.185 3.646 ( 1.772 0.322 0.000) 1.801 3.673 ( 0.337 0.421 0.000) 0.539 3.721 ( -0.654 1.793 0.000) 1.909 3.733 ( -0.696 3.481 0.000) 3.549 3.757 ( -4.192 -0.369 0.000) 4.208 4.125 ( 1.449 -2.285 0.000) 2.705 4.129 ( 1.442 -1.940 0.000) 2.417 4.277 ( 3.297 -3.287 0.000) 4.656 4.341 ( -2.103 -5.369 0.000) 5.766 8.206 ( 1.497 -0.288 0.000) 1.524 8.238 ( -1.580 -0.517 0.000) 1.663 8.382 ( 1.670 -1.791 0.000) 2.449 8.408 ( -0.658 -2.303 0.000) 2.395 8.559 ( 0.158 -3.055 0.000) 3.059 8.560 ( 0.155 -2.853 0.000) 2.857 8.634 ( 0.747 -0.856 0.000) 1.136 8.637 ( 0.437 -0.888 0.000) 0.990 8.692 ( -0.065 2.622 0.000) 2.623 8.695 ( -0.645 3.932 0.000) 3.985 8.775 ( 2.628 6.400 0.000) 6.918 8.842 ( -3.572 4.151 0.000) 5.476 8.981 ( 0.898 -1.011 0.000) 1.353 9.004 ( -1.347 0.026 0.000) 1.347 9.127 ( 3.918 -1.272 0.000) 4.120 9.204 ( -3.136 -1.753 0.000) 3.593 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( 0.000 4.487 0.000) 4.487 0.479 ( 0.000 -1.040 0.000) 1.040 0.488 ( 0.000 -3.523 0.000) 3.523 0.531 ( 0.000 13.091 0.000) 13.091 0.543 ( 0.000 -0.460 0.000) 0.460 0.679 ( 0.000 7.491 0.000) 7.491 0.866 ( 0.000 10.732 0.000) 10.732 0.904 ( 0.000 2.168 0.000) 2.168 0.957 ( 0.000 5.520 0.000) 5.520 0.997 ( 0.000 1.829 0.000) 1.829 1.052 ( 0.000 0.699 0.000) 0.699 1.085 ( 0.000 3.242 0.000) 3.242 1.090 ( 0.000 5.581 0.000) 5.581 1.099 ( 0.000 3.483 0.000) 3.483 1.163 ( 0.000 -1.763 0.000) 1.763 1.176 ( 0.000 5.326 0.000) 5.326 1.219 ( 0.000 9.291 0.000) 9.291 1.277 ( 0.000 0.821 0.000) 0.821 1.308 ( 0.000 2.265 0.000) 2.265 1.353 ( 0.000 -2.066 0.000) 2.066 1.356 ( 0.000 5.440 0.000) 5.440 1.365 ( 0.000 0.305 0.000) 0.305 1.370 ( 0.000 -3.345 0.000) 3.345 1.423 ( 0.000 1.331 0.000) 1.331 1.442 ( 0.000 -2.019 0.000) 2.019 1.453 ( 0.000 1.902 0.000) 1.902 1.504 ( 0.000 0.195 0.000) 0.195 1.565 ( 0.000 3.048 0.000) 3.048 1.687 ( 0.000 -0.112 0.000) 0.112 1.723 ( 0.000 -0.711 0.000) 0.711 1.737 ( 0.000 -5.852 0.000) 5.852 1.787 ( 0.000 1.789 0.000) 1.789 1.894 ( 0.000 -3.928 0.000) 3.928 1.923 ( 0.000 1.255 0.000) 1.255 1.944 ( 0.000 -1.040 0.000) 1.040 1.993 ( 0.000 2.365 0.000) 2.365 2.084 ( 0.000 -1.695 0.000) 1.695 2.107 ( 0.000 3.964 0.000) 3.964 2.168 ( 0.000 -0.580 0.000) 0.580 2.175 ( 0.000 5.524 0.000) 5.524 2.203 ( 0.000 2.120 0.000) 2.120 2.206 ( 0.000 6.044 0.000) 6.044 2.234 ( 0.000 -1.521 0.000) 1.521 2.299 ( 0.000 -1.642 0.000) 1.642 2.330 ( 0.000 4.232 0.000) 4.232 2.407 ( 0.000 0.312 0.000) 0.312 2.415 ( 0.000 -1.697 0.000) 1.697 2.441 ( 0.000 1.281 0.000) 1.281 3.131 ( 0.000 0.403 0.000) 0.403 3.141 ( 0.000 5.540 0.000) 5.540 3.146 ( 0.000 3.588 0.000) 3.588 3.228 ( 0.000 0.356 0.000) 0.356 3.258 ( 0.000 -2.346 0.000) 2.346 3.284 ( 0.000 -0.233 0.000) 0.233 3.312 ( 0.000 -1.786 0.000) 1.786 3.365 ( 0.000 -1.314 0.000) 1.314 3.512 ( 0.000 -2.239 0.000) 2.239 3.514 ( 0.000 -1.130 0.000) 1.130 3.606 ( 0.000 0.052 0.000) 0.052 3.734 ( 0.000 -0.841 0.000) 0.841 3.809 ( 0.000 3.623 0.000) 3.623 3.829 ( 0.000 1.105 0.000) 1.105 3.895 ( 0.000 3.264 0.000) 3.264 3.936 ( 0.000 -0.511 0.000) 0.511 3.989 ( 0.000 -2.863 0.000) 2.863 3.993 ( 0.000 -0.427 0.000) 0.427 4.037 ( 0.000 -1.522 0.000) 1.522 4.127 ( 0.000 -4.612 0.000) 4.612 8.173 ( 0.000 0.472 0.000) 0.472 8.276 ( 0.000 -1.245 0.000) 1.245 8.283 ( 0.000 -1.346 0.000) 1.346 8.314 ( 0.000 -3.865 0.000) 3.865 8.528 ( 0.000 -0.537 0.000) 0.537 8.541 ( 0.000 -0.350 0.000) 0.350 8.560 ( 0.000 -1.631 0.000) 1.631 8.573 ( 0.000 -1.664 0.000) 1.664 8.779 ( 0.000 3.308 0.000) 3.308 8.814 ( 0.000 -0.386 0.000) 0.386 8.817 ( 0.000 5.094 0.000) 5.094 8.867 ( 0.000 -2.407 0.000) 2.407 8.960 ( 0.000 0.554 0.000) 0.554 8.986 ( 0.000 -2.973 0.000) 2.973 9.151 ( 0.000 4.991 0.000) 4.991 9.260 ( 0.000 1.595 0.000) 1.595 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.20 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 4.352 3.305 0.000) 5.464 0.491 ( 1.143 -0.409 0.000) 1.215 0.515 ( 2.837 -2.293 0.000) 3.648 0.553 ( 4.908 7.453 0.000) 8.924 0.613 ( 2.965 0.290 0.000) 2.980 0.748 ( 3.924 4.635 0.000) 6.073 0.919 ( 2.234 3.448 0.000) 4.109 0.963 ( 0.186 3.792 0.000) 3.796 0.966 ( 7.309 7.308 0.000) 10.336 1.003 ( 0.425 0.631 0.000) 0.760 1.057 ( -0.144 -0.358 0.000) 0.386 1.086 ( 0.831 2.981 0.000) 3.095 1.124 ( 1.365 4.824 0.000) 5.013 1.131 ( 4.051 6.751 0.000) 7.873 1.164 ( 2.697 4.253 0.000) 5.036 1.193 ( -3.166 6.198 0.000) 6.960 1.244 ( -0.077 1.345 0.000) 1.347 1.244 ( 2.322 1.866 0.000) 2.978 1.259 ( -1.913 3.440 0.000) 3.936 1.312 ( -1.047 8.000 0.000) 8.069 1.357 ( -1.253 -4.568 0.000) 4.737 1.375 ( -2.972 1.389 0.000) 3.280 1.401 ( 0.350 1.770 0.000) 1.805 1.408 ( 0.781 1.559 0.000) 1.744 1.436 ( 2.055 0.122 0.000) 2.059 1.463 ( 1.141 1.369 0.000) 1.783 1.511 ( 0.237 -3.045 0.000) 3.054 1.585 ( 1.227 2.529 0.000) 2.811 1.652 ( -2.933 0.063 0.000) 2.933 1.703 ( -1.256 -2.983 0.000) 3.237 1.734 ( -0.653 -1.996 0.000) 2.100 1.755 ( -3.047 0.411 0.000) 3.075 1.884 ( -3.519 0.959 0.000) 3.648 1.896 ( 0.026 -0.481 0.000) 0.481 1.931 ( -2.388 1.090 0.000) 2.625 1.956 ( 0.599 0.152 0.000) 0.618 2.095 ( -0.587 -1.239 0.000) 1.371 2.096 ( -0.448 3.950 0.000) 3.975 2.139 ( -0.931 -2.262 0.000) 2.446 2.186 ( 0.210 5.729 0.000) 5.733 2.219 ( 0.904 5.082 0.000) 5.162 2.236 ( 0.867 4.665 0.000) 4.744 2.241 ( 1.113 -0.576 0.000) 1.253 2.270 ( -2.283 -1.717 0.000) 2.856 2.318 ( -0.413 3.992 0.000) 4.014 2.405 ( -1.090 1.582 0.000) 1.921 2.431 ( 0.898 -2.192 0.000) 2.369 2.441 ( -0.166 -0.828 0.000) 0.845 3.138 ( 0.956 3.115 0.000) 3.259 3.149 ( 0.670 5.544 0.000) 5.585 3.160 ( 1.015 0.587 0.000) 1.172 3.225 ( -0.258 0.669 0.000) 0.717 3.257 ( -0.037 -1.722 0.000) 1.722 3.303 ( -0.727 -1.891 0.000) 2.026 3.304 ( 1.257 -0.352 0.000) 1.305 3.331 ( -2.428 -2.074 0.000) 3.193 3.524 ( 1.496 -0.870 0.000) 1.730 3.562 ( 3.199 -1.468 0.000) 3.520 3.590 ( -1.267 0.374 0.000) 1.321 3.704 ( -2.223 0.561 0.000) 2.293 3.771 ( -3.320 2.942 0.000) 4.436 3.794 ( -5.662 -1.049 0.000) 5.758 3.818 ( -1.228 2.780 0.000) 3.039 3.845 ( -3.005 3.077 0.000) 4.301 4.031 ( 1.947 -2.804 0.000) 3.413 4.044 ( 3.090 -0.849 0.000) 3.205 4.148 ( 1.857 -4.387 0.000) 4.764 4.166 ( 5.916 -5.805 0.000) 8.289 8.182 ( 0.842 0.475 0.000) 0.967 8.255 ( -1.119 -0.624 0.000) 1.281 8.308 ( 1.383 -2.048 0.000) 2.471 8.330 ( 1.127 -4.169 0.000) 4.319 8.526 ( -0.130 -0.593 0.000) 0.607 8.532 ( -0.406 -0.520 0.000) 0.659 8.582 ( 1.466 -1.532 0.000) 2.121 8.587 ( 1.101 -1.808 0.000) 2.117 8.760 ( -0.962 3.266 0.000) 3.405 8.790 ( -1.649 1.309 0.000) 2.105 8.847 ( 1.853 4.663 0.000) 5.018 8.874 ( 0.354 -2.336 0.000) 2.362 8.950 ( -0.055 -0.825 0.000) 0.827 9.029 ( 3.288 -1.089 0.000) 3.463 9.119 ( -2.896 4.876 0.000) 5.671 9.238 ( -2.003 0.728 0.000) 2.131 ======================= Grid point 12 (9/36) ======================= q-point: ( 0.40 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( 2.211 0.819 0.000) 2.358 0.516 ( 0.970 -0.119 0.000) 0.977 0.580 ( 2.841 -2.480 0.000) 3.771 0.621 ( -0.671 -3.211 0.000) 3.281 0.713 ( 7.427 6.763 0.000) 10.045 0.798 ( 0.530 4.257 0.000) 4.290 0.935 ( 0.217 4.806 0.000) 4.811 0.993 ( -2.870 1.085 0.000) 3.068 1.007 ( 2.730 0.802 0.000) 2.846 1.034 ( -1.010 2.125 0.000) 2.352 1.083 ( 3.251 5.405 0.000) 6.307 1.100 ( 0.157 0.884 0.000) 0.898 1.107 ( -1.486 1.020 0.000) 1.802 1.136 ( -1.480 7.554 0.000) 7.697 1.177 ( -0.253 -0.086 0.000) 0.267 1.209 ( -1.433 -2.356 0.000) 2.757 1.256 ( 2.785 10.248 0.000) 10.620 1.264 ( 1.577 8.845 0.000) 8.985 1.310 ( 0.081 0.546 0.000) 0.552 1.315 ( -0.151 -0.952 0.000) 0.964 1.348 ( 1.570 0.510 0.000) 1.650 1.381 ( 0.990 5.256 0.000) 5.349 1.395 ( 3.857 8.926 0.000) 9.723 1.430 ( 2.804 -0.315 0.000) 2.822 1.490 ( 3.166 1.215 0.000) 3.391 1.499 ( 1.539 -0.520 0.000) 1.624 1.526 ( 0.656 -3.762 0.000) 3.819 1.568 ( -3.707 0.015 0.000) 3.707 1.606 ( -0.805 0.952 0.000) 1.247 1.638 ( -4.610 2.242 0.000) 5.127 1.702 ( -0.658 -0.466 0.000) 0.806 1.736 ( -1.414 -2.255 0.000) 2.661 1.810 ( -0.431 2.871 0.000) 2.903 1.868 ( -3.084 0.989 0.000) 3.238 1.920 ( 0.844 0.223 0.000) 0.873 1.949 ( -1.304 0.222 0.000) 1.323 2.093 ( 1.304 -0.493 0.000) 1.395 2.106 ( 0.955 0.998 0.000) 1.381 2.133 ( 0.169 -2.591 0.000) 2.596 2.163 ( -2.659 0.298 0.000) 2.676 2.203 ( -0.663 6.426 0.000) 6.460 2.219 ( -1.496 5.467 0.000) 5.668 2.265 ( 1.226 0.681 0.000) 1.403 2.277 ( 0.888 1.581 0.000) 1.813 2.325 ( 0.892 4.367 0.000) 4.457 2.357 ( -2.645 2.856 0.000) 3.893 2.436 ( -0.116 -1.278 0.000) 1.283 2.438 ( -0.127 -2.422 0.000) 2.425 3.162 ( 0.845 4.160 0.000) 4.245 3.163 ( 0.538 4.985 0.000) 5.014 3.185 ( 1.443 0.196 0.000) 1.456 3.214 ( -1.006 1.322 0.000) 1.661 3.254 ( -0.063 -1.940 0.000) 1.941 3.270 ( -1.771 -3.756 0.000) 4.153 3.313 ( 0.393 -0.134 0.000) 0.416 3.319 ( 0.123 0.083 0.000) 0.148 3.557 ( 1.396 -0.247 0.000) 1.418 3.573 ( -0.349 0.162 0.000) 0.384 3.629 ( 3.211 -1.624 0.000) 3.598 3.675 ( -0.349 1.994 0.000) 2.024 3.701 ( -3.675 -2.519 0.000) 4.455 3.701 ( -2.694 2.145 0.000) 3.443 3.795 ( -0.820 2.371 0.000) 2.509 3.798 ( -1.308 2.503 0.000) 2.824 4.072 ( 1.610 -2.582 0.000) 3.043 4.085 ( 0.596 -2.070 0.000) 2.154 4.196 ( 2.428 -4.513 0.000) 5.125 4.225 ( 0.196 -5.842 0.000) 5.845 8.205 ( 1.262 0.316 0.000) 1.301 8.231 ( -1.217 -0.064 0.000) 1.219 8.334 ( 0.997 -2.936 0.000) 3.101 8.344 ( 0.063 -3.828 0.000) 3.828 8.525 ( 0.038 -0.550 0.000) 0.551 8.527 ( -0.129 -0.478 0.000) 0.495 8.606 ( 0.675 -1.825 0.000) 1.946 8.607 ( 0.583 -1.984 0.000) 2.068 8.751 ( 0.066 2.959 0.000) 2.960 8.762 ( -0.986 2.644 0.000) 2.822 8.873 ( 0.552 1.791 0.000) 1.874 8.877 ( -0.028 -0.978 0.000) 0.978 8.974 ( 2.561 1.853 0.000) 3.161 9.045 ( -3.879 4.201 0.000) 5.718 9.107 ( 3.943 -0.675 0.000) 4.000 9.183 ( -3.268 -0.368 0.000) 3.288 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( 0.000 0.775 0.000) 0.775 0.437 ( 0.000 -1.581 0.000) 1.581 0.485 ( 0.000 1.496 0.000) 1.496 0.522 ( 0.000 -1.748 0.000) 1.748 0.772 ( 0.000 11.076 0.000) 11.076 0.868 ( 0.000 10.415 0.000) 10.415 0.922 ( 0.000 -2.383 0.000) 2.383 0.951 ( 0.000 2.909 0.000) 2.909 0.989 ( 0.000 -1.657 0.000) 1.657 1.039 ( 0.000 -2.523 0.000) 2.523 1.040 ( 0.000 -1.537 0.000) 1.537 1.062 ( 0.000 -6.623 0.000) 6.623 1.115 ( 0.000 4.671 0.000) 4.671 1.173 ( 0.000 3.281 0.000) 3.281 1.185 ( 0.000 3.208 0.000) 3.208 1.217 ( 0.000 -4.780 0.000) 4.780 1.272 ( 0.000 -3.024 0.000) 3.024 1.274 ( 0.000 2.738 0.000) 2.738 1.303 ( 0.000 -1.462 0.000) 1.462 1.342 ( 0.000 -2.588 0.000) 2.588 1.403 ( 0.000 3.109 0.000) 3.109 1.430 ( 0.000 6.033 0.000) 6.033 1.435 ( 0.000 3.754 0.000) 3.754 1.458 ( 0.000 4.277 0.000) 4.277 1.479 ( 0.000 3.890 0.000) 3.890 1.482 ( 0.000 0.727 0.000) 0.727 1.530 ( 0.000 0.692 0.000) 0.692 1.580 ( 0.000 -3.044 0.000) 3.044 1.644 ( 0.000 -1.923 0.000) 1.923 1.684 ( 0.000 -3.360 0.000) 3.360 1.698 ( 0.000 1.554 0.000) 1.554 1.758 ( 0.000 -4.186 0.000) 4.186 1.908 ( 0.000 4.570 0.000) 4.570 1.934 ( 0.000 0.078 0.000) 0.078 1.937 ( 0.000 0.151 0.000) 0.151 1.983 ( 0.000 -2.607 0.000) 2.607 2.071 ( 0.000 1.252 0.000) 1.252 2.132 ( 0.000 -3.572 0.000) 3.572 2.187 ( 0.000 3.785 0.000) 3.785 2.219 ( 0.000 -0.043 0.000) 0.043 2.220 ( 0.000 0.043 0.000) 0.043 2.243 ( 0.000 0.687 0.000) 0.687 2.257 ( 0.000 -1.243 0.000) 1.243 2.274 ( 0.000 0.214 0.000) 0.214 2.425 ( 0.000 3.341 0.000) 3.341 2.427 ( 0.000 2.261 0.000) 2.261 2.441 ( 0.000 2.567 0.000) 2.567 2.467 ( 0.000 0.417 0.000) 0.417 3.146 ( 0.000 1.487 0.000) 1.487 3.187 ( 0.000 -1.485 0.000) 1.485 3.229 ( 0.000 1.504 0.000) 1.504 3.234 ( 0.000 0.683 0.000) 0.683 3.241 ( 0.000 3.519 0.000) 3.519 3.268 ( 0.000 -1.531 0.000) 1.531 3.274 ( 0.000 -1.030 0.000) 1.030 3.326 ( 0.000 -2.899 0.000) 2.899 3.488 ( 0.000 -0.255 0.000) 0.255 3.495 ( 0.000 -0.745 0.000) 0.745 3.628 ( 0.000 2.259 0.000) 2.259 3.687 ( 0.000 -3.335 0.000) 3.335 3.865 ( 0.000 2.489 0.000) 2.489 3.877 ( 0.000 3.276 0.000) 3.276 3.923 ( 0.000 -0.699 0.000) 0.699 3.925 ( 0.000 -3.417 0.000) 3.417 3.957 ( 0.000 2.178 0.000) 2.178 4.001 ( 0.000 1.148 0.000) 1.148 4.002 ( 0.000 -2.132 0.000) 2.132 4.042 ( 0.000 -3.423 0.000) 3.423 8.193 ( 0.000 1.688 0.000) 1.688 8.242 ( 0.000 -3.220 0.000) 3.220 8.258 ( 0.000 -0.388 0.000) 0.388 8.262 ( 0.000 -0.714 0.000) 0.714 8.527 ( 0.000 0.429 0.000) 0.429 8.536 ( 0.000 -0.103 0.000) 0.103 8.540 ( 0.000 -0.535 0.000) 0.535 8.544 ( 0.000 -1.241 0.000) 1.241 8.812 ( 0.000 0.301 0.000) 0.301 8.829 ( 0.000 -1.398 0.000) 1.398 8.838 ( 0.000 2.685 0.000) 2.685 8.876 ( 0.000 -0.146 0.000) 0.146 8.950 ( 0.000 0.178 0.000) 0.178 8.964 ( 0.000 -0.350 0.000) 0.350 9.234 ( 0.000 3.204 0.000) 3.204 9.271 ( 0.000 -0.608 0.000) 0.608 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.20 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( 3.337 0.583 0.000) 3.388 0.478 ( 3.191 -1.341 0.000) 3.461 0.502 ( 1.328 1.517 0.000) 2.016 0.544 ( 1.601 -2.411 0.000) 2.894 0.776 ( 1.642 9.768 0.000) 9.905 0.873 ( 0.433 6.460 0.000) 6.475 0.935 ( 1.075 -5.599 0.000) 5.701 0.943 ( 0.912 -0.679 0.000) 1.137 1.036 ( 2.130 3.807 0.000) 4.363 1.050 ( 1.210 0.899 0.000) 1.507 1.089 ( 2.935 -1.829 0.000) 3.458 1.115 ( 3.058 -1.613 0.000) 3.457 1.135 ( 1.406 4.439 0.000) 4.656 1.167 ( -0.767 0.697 0.000) 1.037 1.216 ( -0.789 -3.295 0.000) 3.389 1.224 ( 0.103 -3.018 0.000) 3.020 1.237 ( 4.023 3.161 0.000) 5.116 1.292 ( 2.181 -0.638 0.000) 2.272 1.336 ( -3.200 3.340 0.000) 4.625 1.346 ( 3.524 2.345 0.000) 4.233 1.378 ( -3.689 -0.595 0.000) 3.737 1.402 ( 2.916 -3.059 0.000) 4.226 1.455 ( -1.984 4.095 0.000) 4.550 1.462 ( 0.851 4.081 0.000) 4.169 1.478 ( 1.666 3.632 0.000) 3.996 1.502 ( -1.998 0.496 0.000) 2.059 1.514 ( 2.472 5.190 0.000) 5.749 1.607 ( 1.337 -1.733 0.000) 2.188 1.641 ( 0.059 -1.637 0.000) 1.638 1.672 ( -2.437 2.311 0.000) 3.359 1.676 ( -0.561 -3.648 0.000) 3.691 1.736 ( -2.271 -2.899 0.000) 3.682 1.891 ( -0.951 1.957 0.000) 2.176 1.916 ( -1.188 1.927 0.000) 2.264 1.939 ( -2.594 -1.558 0.000) 3.026 1.947 ( 0.216 -1.078 0.000) 1.100 2.074 ( -0.047 0.010 0.000) 0.048 2.098 ( -1.599 -1.802 0.000) 2.409 2.168 ( -1.616 3.196 0.000) 3.581 2.219 ( -2.769 -1.955 0.000) 3.390 2.239 ( 1.382 0.757 0.000) 1.576 2.263 ( 1.054 1.842 0.000) 2.123 2.270 ( 2.814 -1.777 0.000) 3.328 2.289 ( 0.692 0.298 0.000) 0.753 2.412 ( -0.726 3.496 0.000) 3.571 2.424 ( -1.249 3.906 0.000) 4.101 2.427 ( 0.004 1.573 0.000) 1.573 2.475 ( 0.243 -0.182 0.000) 0.303 3.156 ( 0.741 1.219 0.000) 1.427 3.196 ( 0.750 -1.705 0.000) 1.862 3.226 ( -0.802 0.751 0.000) 1.099 3.235 ( 0.658 2.379 0.000) 2.468 3.252 ( 0.833 2.922 0.000) 3.038 3.254 ( -1.774 -1.450 0.000) 2.291 3.285 ( 1.436 -1.829 0.000) 2.325 3.306 ( -0.849 -1.541 0.000) 1.760 3.515 ( 2.146 0.179 0.000) 2.153 3.532 ( 2.928 -1.409 0.000) 3.250 3.616 ( -1.063 2.340 0.000) 2.570 3.674 ( -1.135 -3.102 0.000) 3.303 3.804 ( -4.576 2.396 0.000) 5.165 3.829 ( -3.754 2.924 0.000) 4.758 3.849 ( -3.176 -0.989 0.000) 3.326 3.871 ( -3.514 -0.661 0.000) 3.575 4.009 ( 2.700 1.384 0.000) 3.034 4.040 ( 2.240 0.536 0.000) 2.304 4.070 ( 3.807 -4.160 0.000) 5.639 4.072 ( 2.247 -2.892 0.000) 3.662 8.203 ( 0.859 1.773 0.000) 1.970 8.251 ( -0.401 0.391 0.000) 0.560 8.254 ( 0.974 -3.383 0.000) 3.520 8.271 ( 0.497 -1.547 0.000) 1.625 8.528 ( 0.130 0.761 0.000) 0.772 8.534 ( 0.053 0.642 0.000) 0.644 8.553 ( 0.671 -1.632 0.000) 1.765 8.554 ( 0.878 -1.329 0.000) 1.593 8.808 ( -0.281 0.894 0.000) 0.937 8.819 ( -1.134 2.770 0.000) 2.993 8.833 ( 0.343 -1.702 0.000) 1.737 8.868 ( -0.838 -1.934 0.000) 2.108 8.973 ( 2.673 2.700 0.000) 3.800 9.012 ( 3.442 -1.154 0.000) 3.630 9.202 ( -2.846 3.298 0.000) 4.357 9.242 ( -2.652 -0.733 0.000) 2.752 ======================= Grid point 17 (12/36) ======================= q-point: ( 0.40 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 1.577 0.430 0.000) 1.634 0.525 ( 0.641 1.128 0.000) 1.297 0.537 ( 2.183 -1.637 0.000) 2.729 0.562 ( -0.126 -2.583 0.000) 2.587 0.852 ( 4.600 7.064 0.000) 8.430 0.893 ( 0.918 5.055 0.000) 5.138 0.974 ( 1.999 -4.560 0.000) 4.979 0.978 ( 1.605 -3.066 0.000) 3.461 1.045 ( -0.407 5.661 0.000) 5.676 1.058 ( -0.588 2.290 0.000) 2.365 1.100 ( -0.905 -1.021 0.000) 1.365 1.123 ( -2.337 0.495 0.000) 2.389 1.155 ( 0.753 -0.966 0.000) 1.225 1.169 ( 0.453 1.912 0.000) 1.965 1.201 ( -0.360 -3.407 0.000) 3.426 1.204 ( -0.907 0.035 0.000) 0.907 1.295 ( -0.482 1.933 0.000) 1.993 1.313 ( -0.139 5.362 0.000) 5.364 1.351 ( 1.155 -1.692 0.000) 2.049 1.381 ( 0.909 1.376 0.000) 1.649 1.420 ( 3.755 0.417 0.000) 3.778 1.426 ( 2.361 -0.761 0.000) 2.481 1.458 ( 5.555 1.639 0.000) 5.791 1.463 ( -1.037 3.973 0.000) 4.106 1.503 ( 1.594 -0.286 0.000) 1.619 1.507 ( 0.498 0.174 0.000) 0.527 1.529 ( -2.821 3.323 0.000) 4.359 1.580 ( -4.099 -0.846 0.000) 4.185 1.645 ( 0.550 4.011 0.000) 4.049 1.646 ( 0.166 0.133 0.000) 0.212 1.684 ( 1.625 -3.046 0.000) 3.452 1.701 ( -0.312 -0.302 0.000) 0.435 1.871 ( -1.458 0.565 0.000) 1.563 1.879 ( -2.213 3.624 0.000) 4.247 1.905 ( 0.197 -1.944 0.000) 1.954 1.934 ( -1.524 -1.801 0.000) 2.359 2.086 ( 1.770 -0.120 0.000) 1.774 2.093 ( 1.164 -1.025 0.000) 1.551 2.128 ( -2.088 1.192 0.000) 2.404 2.149 ( -3.625 -0.964 0.000) 3.751 2.259 ( 0.473 1.689 0.000) 1.754 2.266 ( -0.440 1.903 0.000) 1.953 2.306 ( 0.962 -0.979 0.000) 1.373 2.311 ( 0.936 -3.376 0.000) 3.503 2.398 ( -0.577 4.420 0.000) 4.458 2.399 ( -0.872 6.296 0.000) 6.356 2.441 ( 1.245 0.833 0.000) 1.498 2.467 ( -1.033 -0.036 0.000) 1.033 3.174 ( 1.116 0.473 0.000) 1.212 3.204 ( -1.439 -0.213 0.000) 1.455 3.205 ( 0.134 -2.185 0.000) 2.189 3.214 ( -1.221 -1.598 0.000) 2.011 3.256 ( 1.045 3.719 0.000) 3.863 3.265 ( 0.234 3.491 0.000) 3.499 3.309 ( 0.665 -0.896 0.000) 1.115 3.311 ( 0.709 -1.548 0.000) 1.703 3.562 ( 2.068 0.888 0.000) 2.251 3.592 ( 2.604 -1.961 0.000) 3.260 3.592 ( -1.081 1.859 0.000) 2.150 3.642 ( -2.120 -2.964 0.000) 3.644 3.735 ( -1.279 3.798 0.000) 4.007 3.755 ( -2.794 3.194 0.000) 4.243 3.802 ( -1.227 -2.081 0.000) 2.416 3.809 ( -1.957 -1.587 0.000) 2.520 4.056 ( 1.621 1.527 0.000) 2.227 4.069 ( 0.408 0.832 0.000) 0.927 4.114 ( 1.499 -3.501 0.000) 3.809 4.121 ( 1.011 -4.607 0.000) 4.717 8.223 ( 0.996 1.682 0.000) 1.955 8.241 ( -0.670 1.181 0.000) 1.358 8.272 ( 0.645 -3.237 0.000) 3.300 8.278 ( 0.083 -2.516 0.000) 2.517 8.532 ( 0.231 1.173 0.000) 1.195 8.535 ( 0.003 1.180 0.000) 1.180 8.566 ( 0.465 -2.070 0.000) 2.121 8.568 ( 0.330 -1.982 0.000) 2.009 8.803 ( -0.187 1.829 0.000) 1.838 8.804 ( -0.333 2.503 0.000) 2.525 8.841 ( 0.420 -2.077 0.000) 2.119 8.852 ( -0.660 -2.331 0.000) 2.423 9.044 ( 3.915 3.519 0.000) 5.265 9.091 ( 4.027 -1.341 0.000) 4.244 9.128 ( -4.082 3.517 0.000) 5.388 9.173 ( -3.811 -1.120 0.000) 3.973 ======================= Grid point 35 (13/36) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.185 ( 0.000 0.000 9.999) 9.999 0.255 ( 0.000 0.000 11.181) 11.181 0.255 ( 0.000 0.000 11.643) 11.643 0.505 ( 0.000 0.000 -4.638) 4.638 0.566 ( 0.000 0.000 -8.578) 8.578 0.631 ( 0.000 0.000 -1.449) 1.449 0.671 ( 0.000 0.000 1.852) 1.852 0.671 ( 0.000 0.000 3.535) 3.535 0.766 ( 0.000 0.000 2.389) 2.389 0.789 ( 0.000 0.000 1.738) 1.738 0.871 ( 0.000 0.000 3.758) 3.758 0.961 ( 0.000 0.000 -0.517) 0.517 1.028 ( 0.000 0.000 1.662) 1.662 1.040 ( 0.000 0.000 3.663) 3.663 1.082 ( 0.000 0.000 0.146) 0.146 1.093 ( 0.000 0.000 0.832) 0.832 1.177 ( 0.000 0.000 -3.479) 3.479 1.204 ( 0.000 0.000 1.367) 1.367 1.261 ( 0.000 0.000 -1.044) 1.044 1.298 ( 0.000 0.000 -2.174) 2.174 1.326 ( 0.000 0.000 2.071) 2.071 1.348 ( 0.000 0.000 -3.167) 3.167 1.390 ( 0.000 0.000 2.669) 2.669 1.392 ( 0.000 0.000 -1.672) 1.672 1.404 ( 0.000 0.000 -9.981) 9.981 1.489 ( 0.000 0.000 -0.273) 0.273 1.491 ( 0.000 0.000 -0.967) 0.967 1.505 ( 0.000 0.000 -1.213) 1.213 1.594 ( 0.000 0.000 3.568) 3.568 1.719 ( 0.000 0.000 0.467) 0.467 1.722 ( 0.000 0.000 -2.316) 2.316 1.739 ( 0.000 0.000 -2.453) 2.453 1.920 ( 0.000 0.000 1.301) 1.301 1.933 ( 0.000 0.000 1.399) 1.399 1.981 ( 0.000 0.000 -0.021) 0.021 1.996 ( 0.000 0.000 -0.684) 0.684 2.013 ( 0.000 0.000 -0.972) 0.972 2.050 ( 0.000 0.000 -0.200) 0.200 2.081 ( 0.000 0.000 0.660) 0.660 2.103 ( 0.000 0.000 -0.213) 0.213 2.120 ( 0.000 0.000 2.010) 2.010 2.157 ( 0.000 0.000 -1.975) 1.975 2.236 ( 0.000 0.000 7.559) 7.559 2.273 ( 0.000 0.000 0.505) 0.505 2.311 ( 0.000 0.000 2.009) 2.009 2.402 ( 0.000 0.000 -3.793) 3.793 2.503 ( 0.000 0.000 0.516) 0.516 2.636 ( 0.000 0.000 -3.296) 3.296 3.001 ( 0.000 0.000 0.758) 0.758 3.028 ( 0.000 0.000 -0.371) 0.371 3.121 ( 0.000 0.000 1.197) 1.197 3.184 ( 0.000 0.000 -1.307) 1.307 3.294 ( 0.000 0.000 0.526) 0.526 3.305 ( 0.000 0.000 -0.080) 0.080 3.351 ( 0.000 0.000 0.689) 0.689 3.403 ( 0.000 0.000 -1.221) 1.221 3.621 ( 0.000 0.000 0.205) 0.205 3.629 ( 0.000 0.000 -0.104) 0.104 3.636 ( 0.000 0.000 1.260) 1.260 3.699 ( 0.000 0.000 0.013) 0.013 3.700 ( 0.000 0.000 -0.020) 0.020 3.714 ( 0.000 0.000 -2.010) 2.010 3.858 ( 0.000 0.000 2.518) 2.518 3.958 ( 0.000 0.000 -0.335) 0.335 3.981 ( 0.000 0.000 -0.384) 0.384 3.992 ( 0.000 0.000 -2.981) 2.981 4.134 ( 0.000 0.000 3.262) 3.262 4.224 ( 0.000 0.000 -1.129) 1.129 8.191 ( 0.000 0.000 2.013) 2.013 8.296 ( 0.000 0.000 -2.346) 2.346 8.414 ( 0.000 0.000 1.025) 1.025 8.459 ( 0.000 0.000 -0.876) 0.876 8.554 ( 0.000 0.000 0.347) 0.347 8.571 ( 0.000 0.000 -0.394) 0.394 8.637 ( 0.000 0.000 0.015) 0.015 8.638 ( 0.000 0.000 -0.054) 0.054 8.640 ( 0.000 0.000 0.018) 0.018 8.640 ( 0.000 0.000 0.020) 0.020 8.843 ( 0.000 0.000 1.598) 1.598 8.915 ( 0.000 0.000 -1.621) 1.621 8.971 ( 0.000 0.000 1.326) 1.326 9.000 ( 0.000 0.000 -0.209) 0.209 9.034 ( 0.000 0.000 0.009) 0.009 9.057 ( 0.000 0.000 -0.819) 0.819 ======================= Grid point 36 (14/36) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.178 ( 11.577 0.000 0.741) 11.601 0.336 ( 11.016 0.000 5.131) 12.152 0.475 ( 0.093 0.000 -6.639) 6.639 0.596 ( 2.563 0.000 -6.157) 6.670 0.619 ( 6.778 0.000 1.637) 6.973 0.655 ( 10.972 0.000 6.055) 12.532 0.762 ( 3.297 0.000 -0.314) 3.312 0.762 ( -0.653 0.000 2.454) 2.539 0.783 ( 9.941 0.000 1.960) 10.132 0.791 ( 0.699 0.000 2.080) 2.194 0.886 ( 0.803 0.000 3.630) 3.717 0.963 ( -0.745 0.000 -0.522) 0.910 1.020 ( 0.374 0.000 4.718) 4.733 1.029 ( -0.221 0.000 1.084) 1.106 1.062 ( 2.110 0.000 1.155) 2.405 1.104 ( -0.105 0.000 0.262) 0.283 1.162 ( -2.020 0.000 2.366) 3.111 1.168 ( -1.383 0.000 -2.713) 3.045 1.266 ( -1.603 0.000 -1.628) 2.285 1.277 ( -0.291 0.000 -2.119) 2.139 1.292 ( -0.347 0.000 2.038) 2.067 1.327 ( -1.838 0.000 -2.456) 3.068 1.338 ( -1.887 0.000 -0.114) 1.890 1.418 ( 1.425 0.000 -0.417) 1.484 1.467 ( 2.462 0.000 -3.735) 4.473 1.473 ( 0.211 0.000 1.477) 1.492 1.520 ( 2.242 0.000 -6.425) 6.805 1.552 ( 2.216 0.000 -1.556) 2.708 1.601 ( 0.771 0.000 1.418) 1.614 1.692 ( -2.687 0.000 -2.088) 3.403 1.718 ( 0.033 0.000 0.926) 0.926 1.754 ( 0.655 0.000 0.329) 0.733 1.822 ( -7.557 0.000 3.542) 8.346 1.897 ( -2.194 0.000 -0.414) 2.233 1.958 ( -0.664 0.000 0.972) 1.177 1.986 ( -2.280 0.000 3.678) 4.327 2.016 ( -0.216 0.000 -1.708) 1.722 2.024 ( -2.393 0.000 -0.056) 2.394 2.082 ( 1.174 0.000 1.340) 1.782 2.099 ( -0.365 0.000 0.114) 0.383 2.122 ( 1.074 0.000 -0.578) 1.220 2.172 ( -2.857 0.000 0.950) 3.011 2.214 ( 0.946 0.000 0.325) 1.001 2.293 ( 0.932 0.000 1.174) 1.500 2.315 ( -0.077 0.000 0.882) 0.885 2.379 ( -2.550 0.000 3.274) 4.150 2.477 ( -0.322 0.000 -2.248) 2.271 2.590 ( -3.226 0.000 -5.014) 5.962 3.006 ( 0.462 0.000 0.722) 0.857 3.032 ( 0.296 0.000 -0.357) 0.464 3.119 ( -0.051 0.000 1.061) 1.063 3.175 ( -0.854 0.000 -1.147) 1.430 3.302 ( 1.063 0.000 1.499) 1.838 3.324 ( 1.224 0.000 0.279) 1.255 3.375 ( 0.168 0.000 1.375) 1.385 3.410 ( 1.209 0.000 -1.169) 1.682 3.578 ( -3.141 0.000 1.689) 3.566 3.625 ( 0.315 0.000 0.140) 0.344 3.630 ( 0.115 0.000 -0.069) 0.134 3.651 ( -3.904 0.000 -0.270) 3.914 3.688 ( -2.896 0.000 3.967) 4.912 3.697 ( -0.251 0.000 0.002) 0.251 3.697 ( -0.187 0.000 0.000) 0.187 3.846 ( -4.343 0.000 -1.868) 4.727 4.079 ( 5.200 0.000 0.718) 5.250 4.129 ( 2.064 0.000 1.191) 2.383 4.243 ( 1.703 0.000 -1.033) 1.992 4.318 ( 6.207 0.000 -9.524) 11.368 8.203 ( 1.103 0.000 2.033) 2.313 8.291 ( -0.656 0.000 -1.001) 1.197 8.396 ( -0.589 0.000 2.662) 2.726 8.446 ( -0.712 0.000 -0.247) 0.754 8.574 ( 1.894 0.000 0.505) 1.960 8.603 ( 2.653 0.000 -0.470) 2.695 8.637 ( 0.021 0.000 0.009) 0.022 8.638 ( -0.013 0.000 -0.042) 0.044 8.640 ( 0.002 0.000 0.033) 0.033 8.641 ( 0.015 0.000 -0.001) 0.015 8.720 ( -3.578 0.000 4.978) 6.130 8.869 ( -4.148 0.000 -1.962) 4.589 8.982 ( 0.990 0.000 1.584) 1.868 9.023 ( 0.837 0.000 1.269) 1.520 9.062 ( 1.318 0.000 -1.719) 2.166 9.174 ( 3.554 0.000 -7.537) 8.333 ======================= Grid point 37 (15/36) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( 8.918 0.000 -3.736) 9.669 0.496 ( 0.375 0.000 -4.552) 4.567 0.560 ( 9.382 0.000 2.463) 9.700 0.644 ( 1.048 0.000 -0.528) 1.174 0.644 ( 0.762 0.000 -1.334) 1.536 0.705 ( -3.649 0.000 -3.447) 5.020 0.748 ( -0.105 0.000 1.448) 1.452 0.796 ( -2.411 0.000 -0.293) 2.429 0.879 ( -0.124 0.000 3.560) 3.562 0.917 ( -2.530 0.000 3.092) 3.995 0.929 ( 6.713 0.000 0.637) 6.743 0.977 ( 4.327 0.000 -1.893) 4.723 1.045 ( 1.622 0.000 -2.103) 2.656 1.056 ( -1.650 0.000 0.933) 1.895 1.067 ( 0.215 0.000 1.814) 1.827 1.081 ( -1.618 0.000 -2.100) 2.651 1.168 ( 2.188 0.000 1.677) 2.757 1.223 ( -2.514 0.000 0.303) 2.532 1.225 ( 11.452 0.000 7.569) 13.727 1.267 ( -0.207 0.000 -2.145) 2.155 1.286 ( -1.874 0.000 -1.401) 2.340 1.339 ( 3.881 0.000 1.082) 4.029 1.375 ( 3.335 0.000 0.502) 3.373 1.429 ( -0.080 0.000 -0.396) 0.404 1.466 ( -2.922 0.000 -1.297) 3.197 1.510 ( 3.229 0.000 1.311) 3.485 1.557 ( -11.403 0.000 4.536) 12.272 1.571 ( -1.174 0.000 -0.797) 1.419 1.618 ( 0.564 0.000 -0.860) 1.028 1.625 ( 6.052 0.000 -5.918) 8.465 1.634 ( -1.938 0.000 -1.057) 2.207 1.749 ( -0.969 0.000 -0.762) 1.233 1.773 ( 0.589 0.000 2.182) 2.260 1.817 ( -5.618 0.000 0.631) 5.654 1.948 ( -0.124 0.000 2.047) 2.050 1.961 ( 0.957 0.000 0.863) 1.288 1.977 ( -2.377 0.000 2.349) 3.342 1.991 ( -1.650 0.000 -0.285) 1.674 2.116 ( 1.730 0.000 -0.078) 1.731 2.117 ( 1.534 0.000 0.093) 1.537 2.134 ( -0.264 0.000 0.832) 0.873 2.134 ( -0.069 0.000 -0.545) 0.549 2.203 ( -0.732 0.000 -0.795) 1.081 2.256 ( -4.507 0.000 -0.608) 4.548 2.330 ( 1.544 0.000 0.759) 1.721 2.349 ( -0.343 0.000 1.749) 1.783 2.485 ( 0.813 0.000 -4.257) 4.334 2.522 ( -2.899 0.000 -4.850) 5.651 3.019 ( 0.750 0.000 0.577) 0.947 3.033 ( -0.379 0.000 0.102) 0.392 3.127 ( 0.861 0.000 0.265) 0.901 3.151 ( -1.323 0.000 -0.650) 1.474 3.331 ( 1.246 0.000 2.256) 2.577 3.346 ( 0.255 0.000 1.952) 1.969 3.369 ( 0.888 0.000 1.142) 1.447 3.410 ( -1.777 0.000 -0.100) 1.780 3.566 ( 1.232 0.000 0.019) 1.232 3.600 ( -1.628 0.000 0.077) 1.629 3.631 ( 0.222 0.000 0.041) 0.226 3.633 ( 0.081 0.000 -0.010) 0.082 3.674 ( 1.926 0.000 0.362) 1.959 3.692 ( -0.138 0.000 0.017) 0.139 3.693 ( -0.170 0.000 -0.005) 0.170 3.752 ( -4.690 0.000 -1.654) 4.973 4.159 ( 2.156 0.000 1.381) 2.560 4.167 ( 1.232 0.000 1.436) 1.892 4.288 ( 2.697 0.000 -2.053) 3.390 4.343 ( -1.879 0.000 -4.955) 5.299 8.233 ( 1.664 0.000 2.015) 2.613 8.267 ( -1.550 0.000 1.389) 2.081 8.404 ( 1.070 0.000 0.496) 1.180 8.428 ( -1.084 0.000 -0.270) 1.118 8.622 ( 2.446 0.000 1.039) 2.657 8.638 ( 0.017 0.000 -0.001) 0.017 8.638 ( -0.014 0.000 -0.017) 0.022 8.640 ( 0.024 0.000 0.018) 0.030 8.641 ( -0.011 0.000 -0.001) 0.011 8.668 ( -1.043 0.000 2.311) 2.536 8.675 ( 3.046 0.000 -0.927) 3.183 8.770 ( -4.998 0.000 -1.527) 5.226 9.003 ( 0.909 0.000 1.166) 1.478 9.020 ( -0.683 0.000 1.166) 1.351 9.119 ( 3.427 0.000 -2.016) 3.976 9.179 ( -1.949 0.000 -4.190) 4.621 ======================= Grid point 40 (16/36) ======================= q-point: ( 0.00 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.235 ( 0.000 3.700 3.634) 5.186 0.365 ( 0.000 9.542 8.302) 12.648 0.461 ( 0.000 -2.932 -4.726) 5.562 0.504 ( 0.000 14.545 2.426) 14.746 0.603 ( 0.000 -3.749 1.705) 4.119 0.605 ( 0.000 -3.267 1.247) 3.497 0.689 ( 0.000 7.360 1.061) 7.437 0.733 ( 0.000 10.624 -4.971) 11.730 0.880 ( 0.000 5.306 6.049) 8.047 0.938 ( 0.000 12.210 -0.017) 12.210 0.958 ( 0.000 7.809 1.800) 8.014 1.003 ( 0.000 3.682 -0.394) 3.703 1.015 ( 0.000 2.506 0.636) 2.585 1.048 ( 0.000 -1.584 2.428) 2.899 1.082 ( 0.000 2.717 3.729) 4.614 1.138 ( 0.000 2.581 2.730) 3.757 1.167 ( 0.000 -0.341 -2.351) 2.376 1.239 ( 0.000 2.121 0.329) 2.147 1.287 ( 0.000 1.471 -2.663) 3.042 1.287 ( 0.000 1.011 0.925) 1.370 1.348 ( 0.000 -1.462 2.022) 2.496 1.364 ( 0.000 -0.565 -3.048) 3.100 1.369 ( 0.000 2.418 -0.594) 2.490 1.379 ( 0.000 0.893 -4.093) 4.189 1.417 ( 0.000 1.683 -3.469) 3.856 1.460 ( 0.000 -1.657 -0.785) 1.833 1.536 ( 0.000 2.064 -0.655) 2.165 1.541 ( 0.000 -0.394 1.555) 1.604 1.684 ( 0.000 4.613 -3.945) 6.070 1.719 ( 0.000 1.994 -2.180) 2.955 1.722 ( 0.000 -0.705 -2.608) 2.701 1.728 ( 0.000 -0.536 -2.104) 2.171 1.874 ( 0.000 -3.558 0.762) 3.639 1.889 ( 0.000 -1.869 0.013) 1.869 1.973 ( 0.000 -3.069 -1.774) 3.545 1.981 ( 0.000 -1.283 1.578) 2.034 2.051 ( 0.000 3.459 0.222) 3.466 2.063 ( 0.000 4.807 0.446) 4.828 2.124 ( 0.000 0.718 1.545) 1.704 2.145 ( 0.000 3.890 0.613) 3.938 2.158 ( 0.000 0.306 -1.475) 1.506 2.193 ( 0.000 5.457 -3.749) 6.621 2.232 ( 0.000 -0.161 7.464) 7.466 2.274 ( 0.000 0.214 0.573) 0.611 2.305 ( 0.000 0.038 1.897) 1.897 2.394 ( 0.000 -0.574 -3.572) 3.618 2.470 ( 0.000 -2.623 0.114) 2.625 2.523 ( 0.000 -6.808 1.446) 6.960 3.041 ( 0.000 3.680 0.228) 3.687 3.064 ( 0.000 3.129 -0.943) 3.268 3.138 ( 0.000 1.218 1.651) 2.052 3.205 ( 0.000 1.210 -0.998) 1.569 3.287 ( 0.000 -0.584 0.141) 0.601 3.289 ( 0.000 -1.556 -0.038) 1.557 3.344 ( 0.000 -0.713 0.591) 0.926 3.379 ( 0.000 -1.455 -0.952) 1.739 3.528 ( 0.000 -2.734 0.162) 2.739 3.563 ( 0.000 -3.923 -0.929) 4.031 3.683 ( 0.000 -0.442 3.349) 3.378 3.720 ( 0.000 1.605 0.013) 1.605 3.738 ( 0.000 3.224 0.129) 3.226 3.782 ( 0.000 3.466 -1.625) 3.828 3.863 ( 0.000 1.078 2.696) 2.904 3.965 ( 0.000 -1.405 -0.059) 1.406 3.981 ( 0.000 -0.578 -1.789) 1.880 3.988 ( 0.000 0.935 -2.862) 3.011 4.110 ( 0.000 -2.147 3.021) 3.707 4.195 ( 0.000 -2.860 -1.057) 3.049 8.188 ( 0.000 -0.192 1.843) 1.853 8.285 ( 0.000 -0.975 -2.186) 2.394 8.363 ( 0.000 -4.761 3.251) 5.765 8.387 ( 0.000 -2.682 0.613) 2.752 8.548 ( 0.000 -0.369 0.032) 0.370 8.549 ( 0.000 -1.275 0.019) 1.275 8.604 ( 0.000 -2.500 0.074) 2.501 8.607 ( 0.000 -1.986 -0.035) 1.986 8.704 ( 0.000 4.971 -0.338) 4.983 8.705 ( 0.000 4.088 -0.463) 4.115 8.841 ( 0.000 -0.153 1.690) 1.697 8.907 ( 0.000 -1.012 -1.027) 1.441 8.967 ( 0.000 -1.052 1.499) 1.831 9.028 ( 0.000 -1.673 -1.170) 2.041 9.057 ( 0.000 4.080 0.450) 4.105 9.135 ( 0.000 6.240 -4.837) 7.895 ======================= Grid point 41 (17/36) ======================= q-point: ( 0.20 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.260 ( 6.679 6.538 -0.970) 9.397 0.454 ( 7.689 7.038 5.652) 11.857 0.465 ( 1.226 -0.867 -5.134) 5.349 0.578 ( 0.933 -3.338 1.951) 3.977 0.676 ( 2.056 -1.098 -0.493) 2.382 0.700 ( 10.564 5.834 -0.771) 12.092 0.749 ( 2.212 6.235 -2.135) 6.952 0.817 ( 8.693 4.969 0.226) 10.016 0.899 ( 0.136 8.264 4.183) 9.263 0.928 ( 1.937 11.241 2.822) 11.750 0.991 ( 0.977 4.394 0.530) 4.532 1.011 ( 2.549 7.555 0.402) 7.984 1.028 ( 1.405 2.392 3.129) 4.182 1.042 ( 0.435 0.018 0.227) 0.491 1.066 ( -0.394 3.320 1.725) 3.762 1.146 ( 0.114 2.526 0.905) 2.686 1.168 ( -1.316 0.671 0.585) 1.588 1.198 ( -2.613 2.857 1.917) 4.321 1.246 ( -0.847 -0.315 -0.700) 1.143 1.288 ( -1.442 -1.302 -0.623) 2.040 1.319 ( -1.748 1.910 -2.036) 3.294 1.334 ( -0.716 1.460 -0.735) 1.784 1.361 ( -0.643 1.995 -1.669) 2.679 1.418 ( 2.026 0.581 -0.320) 2.132 1.443 ( 2.147 -0.616 -2.626) 3.447 1.462 ( -0.261 -0.781 0.605) 1.022 1.512 ( 0.855 0.398 -1.691) 1.936 1.589 ( 1.829 -0.553 -0.083) 1.913 1.654 ( -1.209 2.207 -1.776) 3.080 1.677 ( -2.836 1.825 -3.446) 4.822 1.733 ( 0.419 0.327 -0.527) 0.748 1.744 ( -0.020 -0.707 -0.459) 0.843 1.819 ( -4.456 -0.176 2.048) 4.907 1.872 ( -1.575 -1.427 -0.592) 2.206 1.955 ( -0.349 -0.175 1.624) 1.670 1.975 ( -0.720 -2.971 -1.084) 3.244 2.030 ( -1.792 3.746 1.759) 4.509 2.083 ( -1.187 4.899 -0.886) 5.118 2.102 ( 1.226 2.390 0.583) 2.748 2.124 ( -1.226 2.428 0.458) 2.758 2.187 ( -1.749 2.080 2.501) 3.694 2.187 ( 0.652 0.819 -0.582) 1.198 2.213 ( -0.144 1.941 -0.731) 2.079 2.286 ( 0.616 0.009 1.149) 1.304 2.305 ( -0.177 -0.447 0.717) 0.863 2.379 ( -2.993 0.487 3.032) 4.289 2.438 ( 0.195 -3.442 -3.038) 4.595 2.524 ( -1.420 -4.985 -2.884) 5.932 3.050 ( 0.727 3.952 0.362) 4.034 3.066 ( 0.454 3.256 -0.188) 3.293 3.146 ( 0.446 1.735 0.486) 1.856 3.194 ( -0.891 1.628 -0.957) 2.088 3.288 ( 0.615 -1.515 1.082) 1.960 3.310 ( 1.082 -1.019 0.293) 1.515 3.351 ( 0.240 -1.626 1.089) 1.971 3.380 ( 0.023 -2.665 -0.980) 2.839 3.537 ( 0.835 -1.640 0.109) 1.843 3.576 ( 1.171 -2.304 -1.068) 2.796 3.664 ( -2.237 -1.064 4.307) 4.968 3.681 ( -3.312 2.275 0.746) 4.087 3.713 ( -2.627 2.340 0.067) 3.518 3.739 ( -1.733 4.040 0.450) 4.419 3.756 ( -1.955 4.603 -0.590) 5.036 3.828 ( -4.531 -1.593 -1.668) 5.084 4.067 ( 4.859 -1.098 0.796) 5.044 4.107 ( 2.104 -2.083 1.262) 3.218 4.213 ( 1.697 -2.966 -1.069) 3.581 4.247 ( 6.581 -5.478 -5.046) 9.939 8.199 ( 0.990 -0.302 1.858) 2.127 8.277 ( -0.766 -1.181 -0.697) 1.571 8.365 ( 0.607 -2.633 2.048) 3.391 8.405 ( 0.742 -3.179 -0.022) 3.265 8.554 ( 0.440 -1.621 0.077) 1.681 8.555 ( 0.434 -2.181 0.078) 2.225 8.615 ( 0.927 -1.628 0.087) 1.876 8.619 ( 0.987 -1.426 -0.082) 1.736 8.694 ( -0.331 3.500 -0.051) 3.516 8.707 ( -0.412 4.750 -0.919) 4.856 8.790 ( -2.059 4.466 3.370) 5.962 8.893 ( -1.937 1.019 -1.253) 2.522 8.973 ( 0.632 -1.008 1.087) 1.611 9.036 ( -0.729 -0.420 -0.747) 1.125 9.054 ( 1.467 1.471 0.332) 2.104 9.173 ( 1.402 0.818 -5.219) 5.466 ======================= Grid point 42 (18/36) ======================= q-point: ( 0.40 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 6.880 1.532 -3.338) 7.799 0.492 ( 0.257 -0.232 -3.205) 3.224 0.606 ( 2.543 -1.504 -0.992) 3.116 0.629 ( 5.746 2.144 1.490) 6.312 0.674 ( -0.683 0.126 0.385) 0.794 0.747 ( -1.807 6.843 1.271) 7.191 0.853 ( 4.460 1.599 -0.447) 4.759 0.893 ( 0.990 10.793 0.956) 10.880 0.908 ( -1.887 3.550 -1.805) 4.407 0.967 ( -1.774 6.718 -1.982) 7.226 0.998 ( 1.556 3.255 -0.736) 3.683 1.026 ( -2.232 3.010 0.958) 3.868 1.061 ( 1.460 4.953 1.401) 5.350 1.078 ( 0.704 4.044 1.721) 4.451 1.082 ( 2.390 2.553 -0.150) 3.500 1.142 ( -2.308 1.586 0.918) 2.948 1.174 ( 1.461 1.275 1.306) 2.338 1.212 ( 1.083 0.446 -0.209) 1.190 1.268 ( 6.176 3.085 3.603) 7.788 1.273 ( 1.085 1.282 -0.718) 1.827 1.280 ( -0.290 0.280 -1.228) 1.292 1.348 ( 4.107 1.090 2.014) 4.703 1.404 ( 0.122 1.989 1.524) 2.509 1.420 ( 1.274 -0.023 -1.669) 2.100 1.476 ( -0.213 1.209 -0.847) 1.491 1.488 ( 1.649 -1.538 0.347) 2.282 1.544 ( 0.156 -0.214 -0.872) 0.911 1.586 ( -3.516 -0.573 -0.211) 3.569 1.605 ( -0.895 -0.452 -0.407) 1.082 1.634 ( -6.923 2.123 3.389) 7.995 1.691 ( 3.947 2.499 -2.283) 5.200 1.756 ( 1.049 -0.639 -0.445) 1.307 1.768 ( -0.700 -0.338 -0.340) 0.848 1.808 ( -4.986 1.198 -0.563) 5.158 1.938 ( -0.153 -0.257 1.510) 1.539 1.960 ( -1.735 -0.116 1.227) 2.128 2.028 ( 1.611 4.115 0.060) 4.420 2.061 ( -1.156 5.792 0.083) 5.907 2.106 ( 1.267 -0.172 -0.313) 1.316 2.126 ( -0.063 1.760 0.196) 1.772 2.164 ( -0.341 1.392 1.288) 1.927 2.181 ( -1.946 -0.931 -0.187) 2.165 2.202 ( 0.917 3.508 -1.506) 3.926 2.256 ( -3.713 1.610 -1.080) 4.189 2.313 ( 1.105 -1.189 1.187) 2.011 2.332 ( -0.891 -0.947 2.558) 2.870 2.453 ( 0.839 -2.908 -4.096) 5.093 2.481 ( -2.008 -3.307 -3.486) 5.208 3.067 ( 0.803 4.323 0.353) 4.411 3.076 ( 0.089 3.880 -0.029) 3.882 3.156 ( 0.644 2.426 0.104) 2.512 3.174 ( -1.025 2.144 -0.515) 2.432 3.310 ( 1.257 -2.753 1.562) 3.406 3.323 ( 0.118 -1.409 1.001) 1.733 3.352 ( 0.154 -1.482 1.231) 1.933 3.368 ( -1.132 -3.240 0.484) 3.466 3.561 ( 1.438 -0.338 0.057) 1.478 3.587 ( -0.720 -0.781 0.281) 1.099 3.646 ( 0.871 0.693 0.307) 1.154 3.652 ( -0.280 0.985 0.419) 1.107 3.671 ( -0.121 0.422 -0.068) 0.445 3.718 ( -1.405 0.939 -0.471) 1.755 3.730 ( -0.663 3.264 -0.206) 3.337 3.744 ( -3.158 0.380 -1.230) 3.410 4.139 ( 1.864 -1.962 1.559) 3.124 4.146 ( 1.235 -1.978 1.555) 2.803 4.255 ( 2.417 -3.132 -1.966) 4.417 4.296 ( -0.762 -4.250 -3.905) 5.821 8.225 ( 1.476 -0.575 1.740) 2.353 8.255 ( -1.312 -0.968 1.094) 1.964 8.385 ( 1.182 -1.913 0.353) 2.277 8.406 ( -0.628 -2.292 -0.255) 2.391 8.561 ( 0.187 -3.006 0.119) 3.014 8.561 ( 0.142 -3.153 0.123) 3.159 8.635 ( 0.702 -0.840 0.066) 1.097 8.637 ( 0.483 -0.852 -0.028) 0.980 8.692 ( 0.147 3.142 0.121) 3.148 8.698 ( -0.301 2.765 0.130) 2.784 8.785 ( 1.320 6.689 1.039) 6.897 8.835 ( -3.134 4.735 -0.775) 5.731 8.989 ( 0.842 -1.342 0.783) 1.768 9.010 ( -1.240 -0.649 0.474) 1.477 9.110 ( 3.211 -0.560 -1.256) 3.493 9.166 ( -1.839 -0.802 -3.241) 3.812 ======================= Grid point 45 (19/36) ======================= q-point: ( 0.00 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.319 ( 0.000 3.976 -3.414) 5.241 0.409 ( 0.000 -2.047 -4.436) 4.886 0.522 ( 0.000 -2.300 -0.034) 2.301 0.523 ( 0.000 -2.124 1.047) 2.368 0.585 ( 0.000 10.664 4.912) 11.741 0.720 ( 0.000 7.550 0.959) 7.611 0.870 ( 0.000 4.853 -1.827) 5.186 0.916 ( 0.000 7.166 -2.928) 7.741 0.972 ( 0.000 6.220 8.545) 10.570 1.033 ( 0.000 1.851 1.703) 2.515 1.068 ( 0.000 1.642 -1.623) 2.309 1.083 ( 0.000 4.413 -0.420) 4.433 1.088 ( 0.000 -0.908 0.657) 1.121 1.111 ( 0.000 1.778 1.655) 2.429 1.118 ( 0.000 2.789 -0.480) 2.830 1.210 ( 0.000 5.091 3.225) 6.027 1.225 ( 0.000 3.896 -1.277) 4.100 1.266 ( 0.000 -0.986 -4.551) 4.657 1.278 ( 0.000 1.636 -2.334) 2.850 1.296 ( 0.000 2.057 2.242) 3.043 1.352 ( 0.000 -0.246 -1.833) 1.849 1.378 ( 0.000 4.441 2.034) 4.885 1.403 ( 0.000 -0.324 -0.972) 1.024 1.432 ( 0.000 3.428 0.918) 3.549 1.446 ( 0.000 1.390 2.313) 2.699 1.471 ( 0.000 2.952 0.348) 2.972 1.517 ( 0.000 -1.179 1.254) 1.721 1.581 ( 0.000 2.297 0.003) 2.297 1.674 ( 0.000 -2.221 -0.314) 2.243 1.693 ( 0.000 -1.087 -2.623) 2.840 1.732 ( 0.000 0.363 -4.476) 4.491 1.754 ( 0.000 -1.481 -0.736) 1.654 1.857 ( 0.000 1.659 -3.646) 4.006 1.860 ( 0.000 -0.814 -0.139) 0.826 1.907 ( 0.000 -3.074 -2.678) 4.077 1.967 ( 0.000 -0.588 -2.643) 2.707 2.116 ( 0.000 2.865 1.138) 3.082 2.136 ( 0.000 -0.137 1.357) 1.364 2.145 ( 0.000 1.987 -1.640) 2.576 2.175 ( 0.000 1.045 0.053) 1.046 2.219 ( 0.000 2.105 1.957) 2.874 2.249 ( 0.000 1.220 0.932) 1.535 2.262 ( 0.000 3.986 5.158) 6.519 2.302 ( 0.000 1.981 0.842) 2.152 2.347 ( 0.000 4.358 1.237) 4.530 2.392 ( 0.000 0.536 -1.967) 2.039 2.430 ( 0.000 -2.144 0.862) 2.311 2.438 ( 0.000 0.402 -0.558) 0.687 3.119 ( 0.000 2.893 -0.318) 2.910 3.137 ( 0.000 3.871 -0.756) 3.945 3.163 ( 0.000 2.314 1.335) 2.672 3.217 ( 0.000 -0.005 -1.138) 1.138 3.247 ( 0.000 -2.597 -0.359) 2.621 3.272 ( 0.000 -1.204 -0.806) 1.449 3.324 ( 0.000 -1.283 0.692) 1.458 3.356 ( 0.000 -1.142 -0.879) 1.442 3.503 ( 0.000 -0.243 -0.536) 0.589 3.505 ( 0.000 -1.758 -0.547) 1.841 3.654 ( 0.000 -1.772 3.470) 3.896 3.730 ( 0.000 -1.281 -0.500) 1.375 3.805 ( 0.000 3.419 -0.241) 3.428 3.820 ( 0.000 1.642 -0.791) 1.823 3.904 ( 0.000 2.005 1.003) 2.242 3.948 ( 0.000 0.360 1.113) 1.170 3.963 ( 0.000 -0.956 -1.610) 1.873 3.994 ( 0.000 -0.303 -0.654) 0.720 4.060 ( 0.000 -2.694 1.873) 3.281 4.120 ( 0.000 -4.426 -0.792) 4.496 8.188 ( 0.000 0.235 1.437) 1.456 8.264 ( 0.000 -1.121 -1.743) 2.072 8.295 ( 0.000 -2.521 1.500) 2.934 8.319 ( 0.000 -3.814 0.255) 3.823 8.531 ( 0.000 -0.525 0.244) 0.579 8.540 ( 0.000 -0.389 -0.113) 0.405 8.563 ( 0.000 -1.551 0.268) 1.574 8.572 ( 0.000 -1.579 -0.113) 1.583 8.779 ( 0.000 3.322 0.013) 3.322 8.792 ( 0.000 2.810 -0.862) 2.939 8.848 ( 0.000 1.502 1.697) 2.266 8.873 ( 0.000 -2.112 0.467) 2.163 8.959 ( 0.000 0.282 -0.024) 0.283 8.978 ( 0.000 -2.588 -0.722) 2.687 9.155 ( 0.000 4.860 0.478) 4.883 9.225 ( 0.000 3.074 -2.873) 4.207 ======================= Grid point 46 (20/36) ======================= q-point: ( 0.20 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( 3.939 3.390 -4.016) 6.568 0.443 ( 2.716 -1.243 -4.206) 5.158 0.520 ( 1.303 -2.125 1.220) 2.775 0.563 ( 3.354 1.074 0.344) 3.538 0.653 ( 4.048 4.414 3.958) 7.179 0.800 ( 5.215 5.050 1.700) 7.455 0.880 ( 1.309 4.147 -1.973) 4.775 0.934 ( 1.279 5.324 -1.940) 5.809 1.024 ( 2.225 1.490 2.214) 3.474 1.028 ( 0.839 3.760 1.277) 4.059 1.069 ( 0.469 2.258 -0.321) 2.328 1.093 ( 0.105 1.298 2.297) 2.641 1.115 ( 1.213 3.423 0.912) 3.744 1.119 ( 1.877 3.280 -0.000) 3.779 1.152 ( 3.235 3.843 -1.865) 5.359 1.194 ( -0.384 1.082 1.004) 1.525 1.234 ( -1.669 0.060 -2.624) 3.110 1.237 ( -1.553 4.048 -0.550) 4.371 1.282 ( 2.758 3.571 0.710) 4.568 1.295 ( 0.525 4.391 0.007) 4.422 1.341 ( -2.407 4.210 1.347) 5.033 1.364 ( -0.167 3.147 0.332) 3.168 1.415 ( 1.224 0.782 -0.929) 1.724 1.439 ( -0.563 1.768 2.128) 2.823 1.456 ( 2.626 0.238 0.222) 2.646 1.474 ( -0.098 2.611 2.034) 3.312 1.505 ( -0.542 -0.913 -0.593) 1.216 1.589 ( 0.322 1.655 -0.533) 1.768 1.645 ( -1.979 -0.933 -0.112) 2.190 1.702 ( -0.190 -2.133 -0.422) 2.183 1.724 ( -0.725 0.498 -2.069) 2.248 1.742 ( -0.871 -0.045 -0.994) 1.322 1.830 ( -2.133 0.813 -2.021) 3.049 1.861 ( 0.365 0.056 -1.724) 1.763 1.914 ( -0.051 -2.474 -2.464) 3.492 1.947 ( -0.162 -0.943 -1.009) 1.390 2.100 ( -1.433 2.931 1.714) 3.685 2.143 ( -0.903 -0.644 0.356) 1.165 2.152 ( -1.302 0.406 2.280) 2.657 2.175 ( 1.697 2.302 -1.536) 3.246 2.214 ( 0.005 4.226 -0.286) 4.236 2.226 ( -2.240 1.048 0.083) 2.475 2.256 ( -0.619 3.699 2.922) 4.754 2.303 ( 0.125 1.334 1.427) 1.957 2.339 ( -0.680 4.093 1.657) 4.467 2.373 ( -0.991 -1.760 -1.986) 2.832 2.426 ( -0.357 3.630 -0.333) 3.662 2.442 ( -0.555 -2.758 -1.140) 3.035 3.133 ( 1.246 3.303 -0.058) 3.531 3.147 ( 0.997 4.229 -0.300) 4.355 3.171 ( 0.732 1.945 0.896) 2.263 3.218 ( 0.171 0.498 -0.888) 1.033 3.246 ( -0.051 -2.525 -0.068) 2.526 3.289 ( 0.871 -1.689 -0.788) 2.057 3.326 ( 0.143 -1.437 0.695) 1.603 3.330 ( -1.528 -1.277 0.103) 1.994 3.519 ( 1.671 -0.327 -0.126) 1.708 3.544 ( 2.677 -1.054 -1.104) 3.081 3.635 ( -1.677 -1.531 3.302) 4.008 3.706 ( -1.916 -0.203 0.009) 1.927 3.762 ( -3.750 2.279 -0.556) 4.423 3.789 ( -4.369 -0.233 -0.836) 4.455 3.819 ( -2.463 3.423 0.327) 4.230 3.842 ( -3.576 2.805 -0.371) 4.560 4.042 ( 3.343 -1.474 1.250) 3.861 4.060 ( 2.553 -2.031 1.247) 3.492 4.137 ( 2.279 -4.280 -1.066) 4.964 4.146 ( 4.427 -4.534 -1.693) 6.559 8.196 ( 0.825 0.204 1.406) 1.643 8.255 ( -0.622 -0.879 -0.520) 1.196 8.311 ( 1.192 -2.599 0.623) 2.927 8.332 ( 0.913 -4.027 0.016) 4.129 8.528 ( -0.183 -0.578 0.158) 0.626 8.532 ( -0.381 -0.519 -0.004) 0.644 8.584 ( 1.415 -1.532 0.124) 2.090 8.587 ( 1.153 -1.728 -0.019) 2.078 8.761 ( -0.987 3.143 0.149) 3.298 8.780 ( -1.185 2.270 -0.763) 2.672 8.863 ( 1.079 2.672 1.236) 3.136 8.878 ( 0.226 -2.007 0.295) 2.041 8.955 ( 0.313 -0.436 0.635) 0.831 9.013 ( 2.517 -0.564 -1.511) 2.989 9.127 ( -2.271 4.469 0.911) 5.095 9.207 ( -1.638 1.981 -2.661) 3.699 ======================= Grid point 47 (21/36) ======================= q-point: ( 0.40 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( 3.632 0.777 -3.487) 5.095 0.486 ( 0.531 -0.304 -2.453) 2.529 0.559 ( 2.436 -2.766 -1.396) 3.941 0.604 ( -0.842 -2.911 -2.042) 3.654 0.751 ( 6.057 5.996 3.996) 9.413 0.846 ( -1.437 3.980 3.441) 5.454 0.934 ( 2.654 5.123 -2.428) 6.260 0.947 ( 0.417 2.545 -0.822) 2.707 1.024 ( -0.549 1.206 -1.198) 1.786 1.033 ( -2.125 1.092 0.065) 2.390 1.082 ( 2.033 3.680 0.164) 4.207 1.112 ( -0.251 1.685 0.032) 1.704 1.124 ( 0.688 2.754 1.353) 3.144 1.147 ( 1.570 1.295 0.942) 2.243 1.167 ( -2.603 3.782 -0.362) 4.605 1.189 ( -1.175 0.292 -0.939) 1.532 1.219 ( 1.646 4.269 -2.190) 5.073 1.257 ( 2.461 3.793 -1.791) 4.863 1.268 ( -2.526 2.082 -0.786) 3.366 1.311 ( -1.901 2.517 -0.659) 3.223 1.366 ( 4.111 4.084 1.830) 6.077 1.425 ( 5.460 6.563 3.180) 9.110 1.437 ( -1.479 1.963 2.164) 3.275 1.454 ( 1.990 1.989 -0.255) 2.825 1.481 ( 2.507 1.467 0.797) 3.012 1.503 ( 1.764 0.865 0.318) 1.990 1.522 ( 2.063 -1.681 0.578) 2.723 1.582 ( -1.293 1.022 -0.858) 1.858 1.601 ( -1.020 0.240 1.372) 1.727 1.675 ( -4.580 1.456 3.395) 5.884 1.695 ( 0.340 -0.464 -0.455) 0.733 1.741 ( -2.461 -1.358 -0.304) 2.827 1.784 ( 1.154 1.988 -2.148) 3.146 1.844 ( -2.407 1.313 -2.348) 3.610 1.922 ( 1.530 -1.595 0.453) 2.256 1.955 ( -0.757 -1.359 0.141) 1.561 2.088 ( 1.098 2.146 -0.458) 2.454 2.108 ( 0.178 0.555 0.117) 0.594 2.131 ( -1.920 -1.164 0.120) 2.248 2.158 ( -3.631 -0.688 -0.568) 3.739 2.211 ( 0.187 4.356 -0.503) 4.389 2.212 ( 0.401 7.290 0.628) 7.328 2.246 ( 0.958 0.545 -0.428) 1.182 2.297 ( -2.051 2.220 0.220) 3.031 2.331 ( 0.584 2.813 0.388) 2.899 2.351 ( -1.053 -0.095 -0.155) 1.069 2.417 ( -0.122 1.788 -1.214) 2.164 2.425 ( -0.712 -1.007 -1.361) 1.837 3.161 ( 1.080 4.462 0.208) 4.595 3.168 ( 0.495 5.168 0.114) 5.192 3.192 ( 1.432 0.845 0.624) 1.776 3.218 ( -0.568 1.510 0.048) 1.615 3.249 ( 0.603 -2.767 0.140) 2.835 3.274 ( -1.630 -3.072 -0.034) 3.478 3.323 ( 0.481 -0.855 0.824) 1.281 3.330 ( -0.047 -0.922 0.794) 1.218 3.556 ( 1.567 -0.093 0.179) 1.580 3.576 ( -0.252 -0.253 0.188) 0.404 3.628 ( 1.964 -1.722 0.159) 2.617 3.679 ( -0.410 0.578 -0.092) 0.715 3.688 ( -3.294 -0.819 -0.648) 3.456 3.702 ( -2.776 1.848 -0.098) 3.337 3.788 ( -0.860 2.330 -0.498) 2.533 3.793 ( -1.351 2.376 -0.491) 2.777 4.091 ( 1.578 -2.553 1.823) 3.511 4.102 ( 0.764 -2.189 1.644) 2.842 4.179 ( 2.030 -4.159 -1.654) 4.915 4.201 ( 0.433 -4.933 -2.299) 5.460 8.218 ( 1.132 -0.015 1.178) 1.634 8.239 ( -0.901 -0.430 0.572) 1.151 8.334 ( 0.883 -3.009 0.105) 3.138 8.343 ( 0.068 -3.698 -0.115) 3.700 8.526 ( 0.009 -0.543 0.079) 0.549 8.527 ( -0.116 -0.488 0.033) 0.503 8.607 ( 0.663 -1.831 0.064) 1.949 8.608 ( 0.598 -1.945 0.046) 2.036 8.750 ( -0.073 2.788 -0.035) 2.789 8.758 ( -0.796 2.623 -0.354) 2.764 8.877 ( 0.253 0.955 0.334) 1.042 8.879 ( -0.044 -0.855 0.180) 0.875 8.982 ( 2.246 2.236 0.792) 3.267 9.034 ( -1.943 3.405 -1.132) 4.080 9.108 ( 1.930 0.452 0.358) 2.015 9.163 ( -2.598 0.354 -1.800) 3.181 ======================= Grid point 50 (22/36) ======================= q-point: ( 0.00 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 0.000 1.093 -4.409) 4.542 0.382 ( 0.000 -0.806 -4.300) 4.375 0.491 ( 0.000 -0.521 -0.085) 0.528 0.495 ( 0.000 -0.668 -1.349) 1.505 0.801 ( 0.000 9.987 2.561) 10.311 0.865 ( 0.000 6.190 -0.212) 6.194 0.935 ( 0.000 2.923 1.265) 3.185 0.995 ( 0.000 0.366 0.851) 0.926 1.001 ( 0.000 -0.736 3.934) 4.002 1.023 ( 0.000 -4.369 -1.451) 4.603 1.052 ( 0.000 -3.507 0.579) 3.555 1.071 ( 0.000 -2.717 -0.095) 2.719 1.129 ( 0.000 2.717 0.846) 2.846 1.133 ( 0.000 0.805 -1.824) 1.994 1.156 ( 0.000 3.690 -1.365) 3.935 1.210 ( 0.000 -1.247 -0.970) 1.580 1.268 ( 0.000 -1.243 -2.706) 2.978 1.270 ( 0.000 -0.085 -1.229) 1.232 1.286 ( 0.000 1.535 -0.333) 1.570 1.331 ( 0.000 -2.365 -0.741) 2.479 1.426 ( 0.000 5.665 0.174) 5.668 1.429 ( 0.000 2.450 1.785) 3.031 1.448 ( 0.000 1.645 0.980) 1.915 1.466 ( 0.000 0.373 0.598) 0.705 1.492 ( 0.000 2.148 3.862) 4.419 1.519 ( 0.000 0.928 1.564) 1.819 1.543 ( 0.000 5.492 -0.107) 5.493 1.598 ( 0.000 -0.347 0.590) 0.684 1.621 ( 0.000 -2.424 1.072) 2.651 1.661 ( 0.000 -4.035 0.739) 4.102 1.739 ( 0.000 0.701 -3.797) 3.861 1.739 ( 0.000 0.234 1.076) 1.102 1.859 ( 0.000 -1.068 -3.963) 4.105 1.865 ( 0.000 -0.855 -5.110) 5.181 1.891 ( 0.000 3.284 -1.274) 3.523 1.947 ( 0.000 -1.738 -3.224) 3.663 2.129 ( 0.000 0.238 1.660) 1.677 2.156 ( 0.000 -1.510 -2.258) 2.717 2.156 ( 0.000 1.101 -0.314) 1.145 2.165 ( 0.000 -0.380 1.187) 1.246 2.248 ( 0.000 1.417 1.939) 2.401 2.269 ( 0.000 0.153 0.908) 0.921 2.300 ( 0.000 -0.881 2.609) 2.754 2.304 ( 0.000 -0.173 2.159) 2.166 2.438 ( 0.000 3.581 0.936) 3.701 2.438 ( 0.000 3.220 0.926) 3.351 2.453 ( 0.000 2.263 1.027) 2.485 2.468 ( 0.000 0.948 -0.057) 0.949 3.144 ( 0.000 1.172 0.031) 1.172 3.184 ( 0.000 -2.380 -0.185) 2.387 3.196 ( 0.000 1.305 -2.038) 2.420 3.226 ( 0.000 -0.308 -1.556) 1.586 3.239 ( 0.000 2.253 -0.042) 2.254 3.250 ( 0.000 2.241 -0.520) 2.300 3.292 ( 0.000 -1.975 0.669) 2.085 3.320 ( 0.000 -2.761 -0.667) 2.841 3.494 ( 0.000 0.359 0.521) 0.633 3.503 ( 0.000 -0.180 0.465) 0.499 3.637 ( 0.000 0.594 0.934) 1.106 3.679 ( 0.000 -3.128 -0.767) 3.220 3.862 ( 0.000 2.465 -0.225) 2.475 3.868 ( 0.000 2.807 -0.617) 2.874 3.922 ( 0.000 -0.511 0.116) 0.524 3.928 ( 0.000 -2.499 0.194) 2.507 3.972 ( 0.000 1.729 1.168) 2.086 3.998 ( 0.000 0.979 -0.158) 0.992 4.013 ( 0.000 -2.039 0.824) 2.200 4.039 ( 0.000 -3.221 -0.347) 3.240 8.202 ( 0.000 1.355 0.872) 1.611 8.240 ( 0.000 -1.920 -0.400) 1.961 8.259 ( 0.000 -1.349 -0.131) 1.355 8.260 ( 0.000 -1.007 0.104) 1.012 8.528 ( 0.000 0.195 0.080) 0.211 8.534 ( 0.000 -0.266 -0.169) 0.316 8.543 ( 0.000 -0.458 0.324) 0.561 8.547 ( 0.000 -0.879 0.195) 0.901 8.815 ( 0.000 0.654 0.312) 0.724 8.831 ( 0.000 0.668 -0.134) 0.681 8.840 ( 0.000 0.239 0.513) 0.566 8.871 ( 0.000 -0.709 -0.523) 0.881 8.954 ( 0.000 0.477 0.396) 0.620 8.965 ( 0.000 -0.071 0.002) 0.071 9.231 ( 0.000 2.748 -0.105) 2.750 9.257 ( 0.000 0.157 -1.215) 1.225 ======================= Grid point 51 (23/36) ======================= q-point: ( 0.20 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 2.807 0.995 -4.768) 5.621 0.420 ( 3.088 -1.067 -4.340) 5.432 0.502 ( 1.092 0.450 -0.227) 1.203 0.530 ( 2.021 -2.130 -1.148) 3.152 0.813 ( 1.907 8.853 3.382) 9.667 0.903 ( 2.046 4.312 1.299) 4.947 0.931 ( 0.844 0.897 1.448) 1.901 0.988 ( -0.255 -3.010 2.622) 4.000 1.017 ( 1.682 0.786 -0.087) 1.858 1.049 ( 1.533 -0.828 -1.256) 2.148 1.074 ( 0.612 -0.508 -1.644) 1.826 1.117 ( 3.033 -1.320 -0.386) 3.330 1.129 ( 0.402 1.852 -2.392) 3.052 1.148 ( 0.963 0.383 0.157) 1.048 1.179 ( -0.084 0.209 -0.859) 0.888 1.201 ( 0.698 -1.164 -0.912) 1.635 1.234 ( 1.073 2.653 -1.680) 3.318 1.270 ( 0.841 -0.596 -1.593) 1.897 1.356 ( 3.993 1.579 0.265) 4.302 1.373 ( 0.553 0.293 -0.230) 0.667 1.391 ( -0.881 3.001 2.563) 4.044 1.416 ( -0.067 -0.847 0.715) 1.111 1.436 ( -2.050 1.081 -0.365) 2.346 1.460 ( -1.474 -0.248 -1.947) 2.454 1.501 ( 1.399 2.787 3.451) 4.651 1.511 ( 0.615 4.048 2.344) 4.718 1.555 ( 1.360 4.559 2.181) 5.234 1.614 ( 0.502 -1.226 0.065) 1.326 1.620 ( 0.224 -0.173 1.389) 1.418 1.665 ( 0.489 -2.086 1.030) 2.377 1.723 ( -1.621 0.617 1.550) 2.326 1.746 ( -0.410 -0.867 -1.026) 1.405 1.841 ( -0.794 1.168 -4.375) 4.597 1.872 ( -0.959 1.716 -1.431) 2.431 1.880 ( 0.738 -1.774 -4.976) 5.334 1.918 ( -1.790 -1.968 -2.326) 3.534 2.123 ( -0.523 -0.160 2.269) 2.334 2.133 ( -1.508 -0.212 2.212) 2.686 2.162 ( -0.860 0.674 -0.901) 1.416 2.175 ( 0.425 -0.497 -1.683) 1.805 2.246 ( -1.107 0.868 0.636) 1.543 2.257 ( 0.763 -0.200 0.143) 0.802 2.292 ( -0.784 0.582 1.314) 1.637 2.313 ( 0.116 -0.875 1.070) 1.387 2.421 ( -1.228 4.291 0.474) 4.488 2.429 ( -0.911 3.634 0.884) 3.850 2.442 ( -0.619 1.914 0.809) 2.168 2.474 ( 0.120 0.220 -0.231) 0.341 3.156 ( 1.072 0.933 0.303) 1.454 3.191 ( 0.574 -2.381 -0.193) 2.457 3.207 ( 0.911 1.252 -1.370) 2.068 3.232 ( 0.325 -0.294 -0.708) 0.833 3.245 ( 0.756 2.932 -0.076) 3.029 3.257 ( 0.125 1.717 -0.223) 1.736 3.296 ( 0.528 -1.994 0.668) 2.168 3.309 ( -0.477 -1.735 0.177) 1.808 3.519 ( 1.915 0.262 0.297) 1.955 3.530 ( 2.378 -0.662 -0.203) 2.477 3.622 ( -1.318 0.795 0.703) 1.692 3.665 ( -1.279 -2.978 -0.899) 3.364 3.805 ( -4.218 2.656 0.175) 4.988 3.824 ( -3.540 2.393 -0.503) 4.303 3.853 ( -3.610 -0.444 0.351) 3.654 3.867 ( -3.676 -0.505 -0.310) 3.723 4.022 ( 2.588 0.630 1.222) 2.931 4.044 ( 2.538 0.065 0.384) 2.568 4.065 ( 2.721 -2.779 -0.436) 3.914 4.070 ( 2.763 -3.024 -0.362) 4.112 8.212 ( 0.829 1.454 0.842) 1.874 8.246 ( 0.250 -0.364 -0.478) 0.651 8.260 ( 0.539 -2.379 0.423) 2.476 8.270 ( 0.565 -1.726 -0.094) 1.818 8.529 ( 0.145 0.653 0.105) 0.677 8.533 ( 0.089 0.526 -0.050) 0.536 8.555 ( 0.676 -1.426 0.170) 1.587 8.555 ( 0.756 -1.280 0.139) 1.493 8.808 ( -0.585 1.235 -0.021) 1.367 8.815 ( -0.971 1.923 -0.303) 2.176 8.840 ( 0.042 -1.318 0.588) 1.444 8.864 ( -0.711 -1.869 -0.431) 2.045 8.980 ( 2.704 2.177 0.708) 3.543 9.008 ( 3.244 -0.540 -0.413) 3.314 9.202 ( -2.657 2.777 0.064) 3.844 9.230 ( -2.498 -0.008 -1.086) 2.724 ======================= Grid point 52 (24/36) ======================= q-point: ( 0.40 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 2.793 0.886 -3.809) 4.806 0.485 ( 2.335 -0.379 -3.511) 4.234 0.513 ( 0.114 -0.804 -1.603) 1.797 0.543 ( -1.038 -2.822 -2.084) 3.659 0.882 ( 4.039 6.755 2.936) 8.400 0.926 ( 0.361 3.922 2.633) 4.738 0.979 ( 2.445 -0.585 0.405) 2.546 1.001 ( 1.004 -4.188 2.093) 4.788 1.035 ( -1.077 4.452 -0.585) 4.618 1.038 ( -0.508 1.439 -1.518) 2.153 1.085 ( -0.476 -2.467 -1.167) 2.771 1.105 ( -1.192 -1.403 -2.591) 3.179 1.148 ( 0.414 1.616 -0.276) 1.691 1.165 ( 0.041 1.383 -0.490) 1.468 1.192 ( 1.238 -1.812 -0.816) 2.341 1.205 ( -0.037 -1.218 0.001) 1.219 1.274 ( 0.641 3.797 -1.348) 4.080 1.296 ( -0.471 3.871 -2.119) 4.439 1.337 ( -1.096 -0.495 -1.250) 1.735 1.362 ( -2.586 0.056 -2.432) 3.551 1.431 ( 3.463 1.551 1.696) 4.156 1.443 ( 3.826 -0.252 2.351) 4.497 1.462 ( 4.719 0.873 0.843) 4.872 1.488 ( 1.425 -0.645 0.501) 1.642 1.508 ( 0.166 2.886 1.954) 3.489 1.536 ( 0.845 1.323 1.805) 2.392 1.565 ( -2.802 2.554 2.717) 4.664 1.593 ( -2.207 0.197 1.589) 2.726 1.645 ( 2.826 2.471 1.481) 4.036 1.687 ( -0.325 0.112 1.357) 1.400 1.693 ( 0.551 -0.088 1.202) 1.325 1.712 ( -1.735 -0.689 0.480) 1.928 1.833 ( -0.238 3.017 -3.576) 4.685 1.853 ( -1.674 0.340 -1.803) 2.484 1.883 ( 0.455 -2.238 -1.872) 2.953 1.899 ( -0.503 -3.557 -2.534) 4.396 2.112 ( 0.193 0.513 1.675) 1.762 2.118 ( 0.421 -0.214 2.014) 2.068 2.133 ( -1.370 1.446 0.157) 1.998 2.150 ( -2.380 -0.280 0.250) 2.409 2.243 ( 0.625 1.158 -0.754) 1.517 2.264 ( -1.480 1.541 -0.469) 2.188 2.278 ( 1.238 -1.650 -1.699) 2.672 2.306 ( -0.933 -2.410 -1.072) 2.798 2.399 ( -0.604 5.543 0.216) 5.580 2.403 ( -1.001 5.179 0.208) 5.279 2.445 ( 0.794 0.872 0.442) 1.260 2.465 ( -0.881 0.039 -0.244) 0.915 3.186 ( 1.688 0.190 1.093) 2.020 3.202 ( 0.428 -1.330 0.566) 1.507 3.217 ( -0.105 -0.505 0.272) 0.583 3.226 ( -1.193 -1.333 0.710) 1.924 3.259 ( 0.627 3.434 0.191) 3.496 3.262 ( 0.395 3.580 -0.240) 3.610 3.308 ( 0.586 -1.164 -0.027) 1.303 3.313 ( 0.321 -1.535 0.065) 1.570 3.561 ( 1.880 0.649 -0.018) 1.989 3.579 ( 1.511 -0.203 -0.815) 1.729 3.597 ( -0.366 -0.316 0.217) 0.530 3.631 ( -2.000 -2.668 -1.033) 3.491 3.739 ( -1.425 3.526 0.347) 3.819 3.753 ( -2.574 3.036 -0.169) 3.984 3.799 ( -1.433 -1.663 -0.214) 2.206 3.804 ( -1.945 -1.388 -0.394) 2.422 4.066 ( 1.469 0.692 0.989) 1.902 4.077 ( 0.533 0.098 0.753) 0.928 4.108 ( 1.446 -2.813 -0.666) 3.232 4.114 ( 0.949 -3.709 -0.707) 3.893 8.231 ( 0.861 1.405 0.643) 1.769 8.244 ( -0.399 0.966 0.187) 1.062 8.275 ( 0.560 -2.999 0.215) 3.059 8.278 ( 0.184 -2.465 0.044) 2.472 8.533 ( 0.209 1.166 0.090) 1.188 8.535 ( 0.044 1.167 0.018) 1.168 8.567 ( 0.417 -2.039 0.102) 2.084 8.568 ( 0.320 -1.977 0.051) 2.003 8.799 ( -0.143 2.140 -0.255) 2.160 8.802 ( -0.380 2.142 -0.264) 2.191 8.841 ( 0.143 -2.171 0.062) 2.177 8.849 ( -0.605 -2.358 -0.244) 2.447 9.049 ( 3.696 3.102 0.576) 4.859 9.081 ( 3.390 0.173 -0.821) 3.493 9.134 ( -3.354 2.203 0.579) 4.054 9.165 ( -3.544 -0.563 -0.751) 3.666 ======================= Grid point 70 (25/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( 0.000 0.000 -10.053) 10.053 0.382 ( 0.000 0.000 10.053) 10.053 0.398 ( 0.000 0.000 -4.766) 4.766 0.398 ( 0.000 0.000 4.766) 4.766 0.489 ( 0.000 0.000 -9.275) 9.275 0.489 ( 0.000 0.000 9.275) 9.275 0.721 ( 0.000 0.000 -0.755) 0.755 0.721 ( 0.000 0.000 0.755) 0.755 0.798 ( 0.000 0.000 -0.700) 0.700 0.798 ( 0.000 0.000 0.700) 0.700 0.938 ( 0.000 0.000 -2.279) 2.279 0.938 ( 0.000 0.000 2.279) 2.279 1.099 ( 0.000 0.000 -1.317) 1.317 1.099 ( 0.000 0.000 1.317) 1.317 1.111 ( 0.000 0.000 -2.865) 2.865 1.111 ( 0.000 0.000 2.865) 2.865 1.163 ( 0.000 0.000 -12.048) 12.048 1.163 ( 0.000 0.000 12.048) 12.048 1.234 ( 0.000 0.000 -1.468) 1.468 1.234 ( 0.000 0.000 1.468) 1.468 1.285 ( 0.000 0.000 -2.004) 2.004 1.285 ( 0.000 0.000 2.004) 2.004 1.364 ( 0.000 0.000 -1.696) 1.696 1.364 ( 0.000 0.000 1.696) 1.696 1.449 ( 0.000 0.000 -3.068) 3.068 1.449 ( 0.000 0.000 3.068) 3.068 1.486 ( 0.000 0.000 -0.430) 0.430 1.486 ( 0.000 0.000 0.430) 0.430 1.664 ( 0.000 0.000 -3.485) 3.485 1.664 ( 0.000 0.000 3.485) 3.485 1.725 ( 0.000 0.000 -0.012) 0.012 1.725 ( 0.000 0.000 0.012) 0.012 1.945 ( 0.000 0.000 -0.268) 0.268 1.945 ( 0.000 0.000 0.268) 0.268 1.984 ( 0.000 0.000 -0.418) 0.418 1.984 ( 0.000 0.000 0.418) 0.418 2.024 ( 0.000 0.000 -1.979) 1.979 2.024 ( 0.000 0.000 1.979) 1.979 2.095 ( 0.000 0.000 -0.627) 0.627 2.095 ( 0.000 0.000 0.627) 0.627 2.145 ( 0.000 0.000 -0.361) 0.361 2.145 ( 0.000 0.000 0.361) 0.361 2.296 ( 0.000 0.000 -1.494) 1.494 2.296 ( 0.000 0.000 1.494) 1.494 2.343 ( 0.000 0.000 -1.346) 1.346 2.343 ( 0.000 0.000 1.346) 1.346 2.553 ( 0.000 0.000 -4.495) 4.495 2.553 ( 0.000 0.000 4.495) 4.495 3.017 ( 0.000 0.000 -0.737) 0.737 3.017 ( 0.000 0.000 0.737) 0.737 3.152 ( 0.000 0.000 -1.799) 1.799 3.152 ( 0.000 0.000 1.799) 1.799 3.302 ( 0.000 0.000 -0.242) 0.242 3.302 ( 0.000 0.000 0.242) 0.242 3.374 ( 0.000 0.000 -1.546) 1.546 3.374 ( 0.000 0.000 1.546) 1.546 3.626 ( 0.000 0.000 -0.213) 0.213 3.626 ( 0.000 0.000 0.213) 0.213 3.670 ( 0.000 0.000 -2.186) 2.186 3.670 ( 0.000 0.000 2.186) 2.186 3.699 ( 0.000 0.000 -0.024) 0.024 3.699 ( 0.000 0.000 0.024) 0.024 3.916 ( 0.000 0.000 -3.224) 3.224 3.916 ( 0.000 0.000 3.224) 3.224 3.973 ( 0.000 0.000 -0.301) 0.301 3.973 ( 0.000 0.000 0.301) 0.301 4.190 ( 0.000 0.000 -2.367) 2.367 4.190 ( 0.000 0.000 2.367) 2.367 8.242 ( 0.000 0.000 -2.967) 2.967 8.242 ( 0.000 0.000 2.967) 2.967 8.437 ( 0.000 0.000 -1.244) 1.244 8.437 ( 0.000 0.000 1.244) 1.244 8.562 ( 0.000 0.000 -0.488) 0.488 8.562 ( 0.000 0.000 0.488) 0.488 8.637 ( 0.000 0.000 -0.037) 0.037 8.637 ( 0.000 0.000 0.037) 0.037 8.640 ( 0.000 0.000 -0.010) 0.010 8.640 ( 0.000 0.000 0.010) 0.010 8.879 ( 0.000 0.000 -1.982) 1.982 8.879 ( 0.000 0.000 1.982) 1.982 8.992 ( 0.000 0.000 -0.733) 0.733 8.992 ( 0.000 0.000 0.733) 0.733 9.040 ( 0.000 0.000 -0.690) 0.690 9.040 ( 0.000 0.000 0.690) 0.690 ======================= Grid point 72 (26/36) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( 1.062 0.000 -9.379) 9.439 0.316 ( 1.062 0.000 9.379) 9.439 0.462 ( 6.750 0.000 -7.190) 9.862 0.462 ( 6.750 0.000 7.190) 9.862 0.664 ( 3.999 0.000 -2.853) 4.912 0.664 ( 3.999 0.000 2.853) 4.912 0.783 ( 7.986 0.000 -1.959) 8.222 0.783 ( 7.986 0.000 1.959) 8.222 0.801 ( 0.004 0.000 -1.132) 1.132 0.801 ( 0.004 0.000 1.132) 1.132 0.946 ( 0.651 0.000 -1.672) 1.795 0.946 ( 0.651 0.000 1.672) 1.795 1.074 ( -2.380 0.000 -3.178) 3.970 1.074 ( -2.380 0.000 3.178) 3.970 1.087 ( -0.483 0.000 -1.927) 1.987 1.087 ( -0.483 0.000 1.927) 1.987 1.220 ( -1.077 0.000 -3.185) 3.362 1.220 ( -1.077 0.000 3.185) 3.362 1.237 ( 6.103 0.000 -11.420) 12.948 1.237 ( 6.103 0.000 11.420) 12.948 1.273 ( -0.824 0.000 -2.267) 2.412 1.273 ( -0.824 0.000 2.267) 2.412 1.332 ( -1.220 0.000 -1.606) 2.017 1.332 ( -1.220 0.000 1.606) 2.017 1.459 ( 0.163 0.000 -2.280) 2.286 1.459 ( 0.163 0.000 2.280) 2.286 1.511 ( 1.845 0.000 -2.296) 2.946 1.511 ( 1.845 0.000 2.296) 2.946 1.644 ( -1.619 0.000 -2.617) 3.078 1.644 ( -1.619 0.000 2.617) 3.078 1.746 ( 1.012 0.000 -1.163) 1.542 1.746 ( 1.012 0.000 1.163) 1.542 1.884 ( -3.750 0.000 -2.193) 4.344 1.884 ( -3.750 0.000 2.193) 4.344 1.983 ( -0.127 0.000 -1.571) 1.576 1.983 ( -0.127 0.000 1.571) 1.576 2.016 ( -2.646 0.000 -0.567) 2.706 2.016 ( -2.646 0.000 0.567) 2.706 2.106 ( 0.910 0.000 -1.063) 1.399 2.106 ( 0.910 0.000 1.063) 1.399 2.132 ( -0.240 0.000 -2.619) 2.630 2.132 ( -0.240 0.000 2.619) 2.630 2.271 ( -2.009 0.000 -2.979) 3.593 2.271 ( -2.009 0.000 2.979) 3.593 2.361 ( 0.979 0.000 -3.182) 3.329 2.361 ( 0.979 0.000 3.182) 3.329 2.504 ( -3.917 0.000 -3.742) 5.418 2.504 ( -3.917 0.000 3.742) 5.418 3.021 ( 0.399 0.000 -0.737) 0.838 3.021 ( 0.399 0.000 0.737) 0.838 3.147 ( -0.469 0.000 -1.594) 1.662 3.147 ( -0.469 0.000 1.594) 1.662 3.325 ( 1.856 0.000 -0.508) 1.925 3.325 ( 1.856 0.000 0.508) 1.925 3.388 ( 1.043 0.000 -0.840) 1.339 3.388 ( 1.043 0.000 0.840) 1.339 3.616 ( -3.703 0.000 -2.176) 4.295 3.616 ( -3.703 0.000 2.176) 4.295 3.628 ( 0.200 0.000 -0.144) 0.247 3.628 ( 0.200 0.000 0.144) 0.247 3.697 ( -0.214 0.000 -0.004) 0.215 3.697 ( -0.214 0.000 0.004) 0.215 3.784 ( -4.927 0.000 -4.445) 6.635 3.784 ( -4.927 0.000 4.445) 6.635 4.116 ( 5.332 0.000 -2.535) 5.904 4.116 ( 5.332 0.000 2.535) 5.904 4.227 ( 2.860 0.000 -0.279) 2.874 4.227 ( 2.860 0.000 0.279) 2.874 8.251 ( 0.840 0.000 -2.622) 2.754 8.251 ( 0.840 0.000 2.622) 2.754 8.432 ( -0.549 0.000 -1.205) 1.325 8.432 ( -0.549 0.000 1.205) 1.325 8.588 ( 2.322 0.000 -0.858) 2.475 8.588 ( 2.322 0.000 0.858) 2.475 8.638 ( 0.007 0.000 -0.026) 0.027 8.638 ( 0.007 0.000 0.026) 0.027 8.640 ( 0.006 0.000 -0.017) 0.018 8.640 ( 0.006 0.000 0.017) 0.018 8.812 ( -4.456 0.000 -3.951) 5.956 8.812 ( -4.456 0.000 3.951) 5.956 9.021 ( 0.914 0.000 -2.260) 2.438 9.021 ( 0.914 0.000 2.260) 2.438 9.067 ( 2.448 0.000 -3.548) 4.311 9.067 ( 2.448 0.000 3.548) 4.311 ======================= Grid point 74 (27/36) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 4.924 0.000 -3.339) 5.949 0.408 ( 4.924 0.000 3.339) 5.949 0.612 ( 6.381 0.000 -2.507) 6.856 0.612 ( 6.381 0.000 2.507) 6.856 0.645 ( -2.866 0.000 -1.937) 3.459 0.645 ( -2.866 0.000 1.937) 3.459 0.778 ( -2.452 0.000 -1.444) 2.845 0.778 ( -2.452 0.000 1.444) 2.845 0.943 ( 5.037 0.000 -1.194) 5.177 0.943 ( 5.037 0.000 1.194) 5.177 0.962 ( 0.946 0.000 -2.000) 2.212 0.962 ( 0.946 0.000 2.000) 2.212 1.016 ( -2.450 0.000 -2.499) 3.499 1.016 ( -2.450 0.000 2.499) 3.499 1.071 ( -1.637 0.000 -0.576) 1.735 1.071 ( -1.637 0.000 0.576) 1.735 1.211 ( 0.374 0.000 -2.473) 2.501 1.211 ( 0.374 0.000 2.473) 2.501 1.252 ( -1.135 0.000 -1.654) 2.006 1.252 ( -1.135 0.000 1.654) 2.006 1.359 ( 3.890 0.000 -1.761) 4.270 1.359 ( 3.890 0.000 1.761) 4.270 1.425 ( 4.843 0.000 -6.627) 8.208 1.425 ( 4.843 0.000 6.627) 8.208 1.449 ( 4.852 0.000 -4.925) 6.914 1.449 ( 4.852 0.000 4.925) 6.914 1.543 ( 0.994 0.000 -1.849) 2.099 1.543 ( 0.994 0.000 1.849) 2.099 1.615 ( -0.878 0.000 -0.602) 1.065 1.615 ( -0.878 0.000 0.602) 1.065 1.687 ( -8.883 0.000 -5.451) 10.422 1.687 ( -8.883 0.000 5.451) 10.422 1.812 ( -1.400 0.000 -1.486) 2.042 1.812 ( -1.400 0.000 1.486) 2.042 1.980 ( -0.147 0.000 -0.852) 0.865 1.980 ( -0.147 0.000 0.852) 0.865 1.988 ( 0.297 0.000 -1.416) 1.447 1.988 ( 0.297 0.000 1.416) 1.447 2.122 ( 0.513 0.000 -0.511) 0.724 2.122 ( 0.513 0.000 0.511) 0.724 2.131 ( 0.569 0.000 -1.426) 1.535 2.131 ( 0.569 0.000 1.426) 1.535 2.218 ( -2.862 0.000 -2.182) 3.599 2.218 ( -2.862 0.000 2.182) 3.599 2.377 ( 0.745 0.000 -3.417) 3.497 2.377 ( 0.745 0.000 3.417) 3.497 2.429 ( -2.560 0.000 -3.558) 4.383 2.429 ( -2.560 0.000 3.558) 4.383 3.030 ( 0.316 0.000 -0.399) 0.509 3.030 ( 0.316 0.000 0.399) 0.509 3.137 ( -0.358 0.000 -0.728) 0.811 3.137 ( -0.358 0.000 0.728) 0.811 3.364 ( 1.725 0.000 -0.666) 1.849 3.364 ( 1.725 0.000 0.666) 1.849 3.393 ( -0.810 0.000 -1.455) 1.665 3.393 ( -0.810 0.000 1.455) 1.665 3.584 ( 0.526 0.000 -1.501) 1.590 3.584 ( 0.526 0.000 1.501) 1.590 3.632 ( 0.146 0.000 -0.035) 0.150 3.632 ( 0.146 0.000 0.035) 0.150 3.693 ( -0.153 0.000 -0.016) 0.154 3.693 ( -0.153 0.000 0.016) 0.154 3.707 ( -2.685 0.000 -2.676) 3.790 3.707 ( -2.685 0.000 2.676) 3.790 4.188 ( 2.020 0.000 -0.338) 2.048 4.188 ( 2.020 0.000 0.338) 2.048 4.265 ( 0.605 0.000 -1.410) 1.534 4.265 ( 0.605 0.000 1.410) 1.534 8.269 ( 0.645 0.000 -1.234) 1.393 8.269 ( 0.645 0.000 1.234) 1.393 8.418 ( -0.567 0.000 -0.762) 0.949 8.418 ( -0.567 0.000 0.762) 0.949 8.638 ( 0.004 0.000 -0.008) 0.009 8.638 ( 0.004 0.000 0.008) 0.009 8.641 ( 0.004 0.000 -0.011) 0.012 8.641 ( 0.004 0.000 0.011) 0.012 8.648 ( 3.284 0.000 -1.548) 3.631 8.648 ( 3.284 0.000 1.548) 3.631 8.725 ( -3.866 0.000 -2.949) 4.862 8.725 ( -3.866 0.000 2.949) 4.862 9.031 ( 0.189 0.000 -1.024) 1.041 9.031 ( 0.189 0.000 1.024) 1.041 9.106 ( 1.015 0.000 -2.127) 2.357 9.106 ( 1.015 0.000 2.127) 2.357 ======================= Grid point 80 (28/36) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( 0.000 -1.972 -6.523) 6.815 0.349 ( 0.000 -1.972 6.523) 6.815 0.526 ( 0.000 6.334 -6.049) 8.758 0.526 ( 0.000 6.334 6.049) 8.758 0.583 ( 0.000 5.017 -2.557) 5.631 0.583 ( 0.000 5.017 2.557) 5.631 0.683 ( 0.000 3.373 -0.092) 3.374 0.683 ( 0.000 3.373 0.092) 3.374 0.935 ( 0.000 10.507 -0.501) 10.519 0.935 ( 0.000 10.507 0.501) 10.519 0.996 ( 0.000 5.041 -0.470) 5.063 0.996 ( 0.000 5.041 0.470) 5.063 1.087 ( 0.000 -1.263 -2.213) 2.548 1.087 ( 0.000 -1.263 2.213) 2.548 1.148 ( 0.000 -0.528 -10.217) 10.231 1.148 ( 0.000 -0.528 10.217) 10.231 1.175 ( 0.000 4.178 -0.708) 4.238 1.175 ( 0.000 4.178 0.708) 4.238 1.273 ( 0.000 2.221 -4.723) 5.219 1.273 ( 0.000 2.221 4.723) 5.219 1.310 ( 0.000 2.958 -1.843) 3.485 1.310 ( 0.000 2.958 1.843) 3.485 1.374 ( 0.000 2.014 -1.458) 2.486 1.374 ( 0.000 2.014 1.458) 2.486 1.411 ( 0.000 -1.670 -3.532) 3.907 1.411 ( 0.000 -1.670 3.532) 3.907 1.532 ( 0.000 2.093 -1.140) 2.384 1.532 ( 0.000 2.093 1.140) 2.384 1.669 ( 0.000 0.908 -2.413) 2.578 1.669 ( 0.000 0.908 2.413) 2.578 1.715 ( 0.000 -1.260 -0.194) 1.275 1.715 ( 0.000 -1.260 0.194) 1.275 1.892 ( 0.000 -2.804 -0.937) 2.956 1.892 ( 0.000 -2.804 0.937) 2.956 1.972 ( 0.000 -3.577 -1.693) 3.958 1.972 ( 0.000 -3.577 1.693) 3.958 2.059 ( 0.000 4.141 -0.555) 4.178 2.059 ( 0.000 4.141 0.555) 4.178 2.137 ( 0.000 2.343 -0.466) 2.389 2.137 ( 0.000 2.343 0.466) 2.389 2.166 ( 0.000 3.357 -0.816) 3.454 2.166 ( 0.000 3.357 0.816) 3.454 2.303 ( 0.000 0.830 -1.344) 1.580 2.303 ( 0.000 0.830 1.344) 1.580 2.333 ( 0.000 -0.497 -1.258) 1.352 2.333 ( 0.000 -0.497 1.258) 1.352 2.496 ( 0.000 -4.479 -2.652) 5.205 2.496 ( 0.000 -4.479 2.652) 5.205 3.050 ( 0.000 3.120 -0.618) 3.180 3.050 ( 0.000 3.120 0.618) 3.180 3.175 ( 0.000 1.455 -1.945) 2.429 3.175 ( 0.000 1.455 1.945) 2.429 3.290 ( 0.000 -1.166 -0.069) 1.168 3.290 ( 0.000 -1.166 0.069) 1.168 3.359 ( 0.000 -1.202 -0.953) 1.534 3.359 ( 0.000 -1.202 0.953) 1.534 3.542 ( 0.000 -3.838 -1.060) 3.981 3.542 ( 0.000 -3.838 1.060) 3.981 3.717 ( 0.000 1.333 -0.507) 1.427 3.717 ( 0.000 1.333 0.507) 1.427 3.752 ( 0.000 3.241 -1.352) 3.512 3.752 ( 0.000 3.241 1.352) 3.512 3.922 ( 0.000 0.621 -3.255) 3.313 3.922 ( 0.000 0.621 3.255) 3.313 3.966 ( 0.000 -0.355 -0.345) 0.495 3.966 ( 0.000 -0.355 0.345) 0.495 4.163 ( 0.000 -2.627 -2.234) 3.449 4.163 ( 0.000 -2.627 2.234) 3.449 8.235 ( 0.000 -0.584 -2.744) 2.805 8.235 ( 0.000 -0.584 2.744) 2.805 8.393 ( 0.000 -3.720 -0.230) 3.727 8.393 ( 0.000 -3.720 0.230) 3.727 8.549 ( 0.000 -0.779 -0.025) 0.779 8.549 ( 0.000 -0.779 0.025) 0.779 8.606 ( 0.000 -2.266 -0.087) 2.268 8.606 ( 0.000 -2.266 0.087) 2.268 8.700 ( 0.000 4.553 -0.002) 4.553 8.700 ( 0.000 4.553 0.002) 4.553 8.878 ( 0.000 -0.180 -1.857) 1.866 8.878 ( 0.000 -0.180 1.857) 1.866 9.000 ( 0.000 -1.641 -1.712) 2.371 9.000 ( 0.000 -1.641 1.712) 2.371 9.075 ( 0.000 5.006 -1.663) 5.275 9.075 ( 0.000 5.006 1.663) 5.275 ======================= Grid point 82 (29/36) ======================= q-point: ( 0.20 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 1.973 1.721 -6.963) 7.439 0.339 ( 1.973 1.721 6.963) 7.439 0.570 ( 4.354 4.132 -5.014) 7.822 0.570 ( 4.354 4.132 5.014) 7.822 0.658 ( 2.179 1.857 -1.255) 3.126 0.658 ( 2.179 1.857 1.255) 3.126 0.773 ( 7.737 2.868 -2.827) 8.723 0.773 ( 7.737 2.868 2.827) 8.723 0.945 ( 0.098 10.555 -1.086) 10.611 0.945 ( 0.098 10.555 1.086) 10.611 1.002 ( 0.286 4.055 -0.866) 4.156 1.002 ( 0.286 4.055 0.866) 4.156 1.059 ( -0.229 0.694 -1.762) 1.908 1.059 ( -0.229 0.694 1.762) 1.908 1.149 ( -1.161 2.740 -3.730) 4.772 1.149 ( -1.161 2.740 3.730) 4.772 1.221 ( 3.113 0.360 -5.096) 5.982 1.221 ( 3.113 0.360 5.096) 5.982 1.253 ( -0.681 0.538 -1.495) 1.729 1.253 ( -0.681 0.538 1.495) 1.729 1.292 ( -0.108 3.677 -3.402) 5.011 1.292 ( -0.108 3.677 3.402) 5.011 1.355 ( -0.468 2.358 -2.950) 3.805 1.355 ( -0.468 2.358 2.950) 3.805 1.440 ( 1.527 -0.472 -1.782) 2.394 1.440 ( 1.527 -0.472 1.782) 2.394 1.541 ( 0.756 1.176 -3.353) 3.633 1.541 ( 0.756 1.176 3.353) 3.633 1.642 ( -1.858 0.452 -1.219) 2.268 1.642 ( -1.858 0.452 1.219) 2.268 1.736 ( 0.978 -1.068 -0.638) 1.582 1.736 ( 0.978 -1.068 0.638) 1.582 1.862 ( -2.359 -1.602 -1.710) 3.325 1.862 ( -2.359 -1.602 1.710) 3.325 1.963 ( -0.097 -2.406 -0.395) 2.440 1.963 ( -0.097 -2.406 0.395) 2.440 2.061 ( -1.978 4.757 -1.345) 5.325 2.061 ( -1.978 4.757 1.345) 5.325 2.120 ( -0.099 1.376 -0.955) 1.678 2.120 ( -0.099 1.376 0.955) 1.678 2.178 ( 0.628 3.296 -0.377) 3.376 2.178 ( 0.628 3.296 0.377) 3.376 2.274 ( -2.510 0.845 -2.855) 3.894 2.274 ( -2.510 0.845 2.855) 3.894 2.343 ( 0.724 -1.290 -3.306) 3.622 2.343 ( 0.724 -1.290 3.306) 3.622 2.463 ( -2.745 -3.246 -3.055) 5.235 2.463 ( -2.745 -3.246 3.055) 5.235 3.059 ( 0.761 3.472 -0.523) 3.593 3.059 ( 0.761 3.472 0.523) 3.593 3.169 ( -0.429 1.706 -1.506) 2.316 3.169 ( -0.429 1.706 1.506) 2.316 3.309 ( 1.428 -1.650 -0.785) 2.319 3.309 ( 1.428 -1.650 0.785) 2.319 3.363 ( 0.346 -2.010 -0.519) 2.105 3.363 ( 0.346 -2.010 0.519) 2.105 3.552 ( 0.909 -2.321 -1.230) 2.779 3.552 ( 0.909 -2.321 1.230) 2.779 3.691 ( -2.194 1.882 -0.557) 2.944 3.691 ( -2.194 1.882 0.557) 2.944 3.743 ( -0.882 3.308 -0.909) 3.542 3.743 ( -0.882 3.308 0.909) 3.542 3.775 ( -5.818 -0.022 -3.589) 6.836 3.775 ( -5.818 -0.022 3.589) 6.836 4.100 ( 5.095 -1.360 -2.078) 5.668 4.100 ( 5.095 -1.360 2.078) 5.668 4.194 ( 2.508 -3.060 -0.334) 3.970 4.194 ( 2.508 -3.060 0.334) 3.970 8.243 ( 0.679 -0.727 -2.369) 2.569 8.243 ( 0.679 -0.727 2.369) 2.569 8.397 ( 0.159 -3.171 -0.991) 3.326 8.397 ( 0.159 -3.171 0.991) 3.326 8.555 ( 0.481 -1.939 -0.049) 1.998 8.555 ( 0.481 -1.939 0.049) 1.998 8.617 ( 0.956 -1.507 -0.119) 1.788 8.617 ( 0.956 -1.507 0.119) 1.788 8.696 ( -0.249 4.037 -0.298) 4.056 8.696 ( -0.249 4.037 0.298) 4.056 8.853 ( -2.054 2.697 -2.791) 4.391 8.853 ( -2.054 2.697 2.791) 4.391 9.004 ( 0.308 -1.779 -1.889) 2.613 9.004 ( 0.308 -1.779 1.889) 2.613 9.089 ( 1.114 2.604 -3.096) 4.196 9.089 ( 1.114 2.604 3.096) 4.196 ======================= Grid point 84 (30/36) ======================= q-point: ( 0.40 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( 4.274 1.304 -2.918) 5.337 0.424 ( 4.274 1.304 2.918) 5.337 0.609 ( -1.431 -1.988 -1.617) 2.935 0.609 ( -1.431 -1.988 1.617) 2.935 0.727 ( 5.004 7.845 -3.121) 9.814 0.727 ( 5.004 7.845 3.121) 9.814 0.870 ( 0.092 -0.368 -1.958) 1.994 0.870 ( 0.092 -0.368 1.958) 1.994 0.922 ( -1.057 9.316 -2.182) 9.626 0.922 ( -1.057 9.316 2.182) 9.626 1.006 ( 0.638 1.780 -1.439) 2.377 1.006 ( 0.638 1.780 1.439) 2.377 1.087 ( 1.410 4.913 -0.604) 5.147 1.087 ( 1.410 4.913 0.604) 5.147 1.117 ( -1.791 4.078 -2.736) 5.227 1.117 ( -1.791 4.078 2.736) 5.227 1.209 ( 0.298 -1.352 -1.473) 2.022 1.209 ( 0.298 -1.352 1.473) 2.022 1.248 ( -2.070 1.449 -1.038) 2.731 1.248 ( -2.070 1.449 1.038) 2.731 1.366 ( 4.363 0.376 -3.230) 5.442 1.366 ( 4.363 0.376 3.230) 5.442 1.431 ( 2.575 1.279 -3.645) 4.642 1.431 ( 2.575 1.279 3.645) 4.642 1.450 ( 3.396 1.007 -2.295) 4.221 1.450 ( 3.396 1.007 2.295) 4.221 1.562 ( 0.636 -0.226 -2.291) 2.389 1.562 ( 0.636 -0.226 2.291) 2.389 1.615 ( 0.695 2.076 -2.300) 3.175 1.615 ( 0.695 2.076 2.300) 3.175 1.728 ( -3.872 2.066 -3.517) 5.624 1.728 ( -3.872 2.066 3.517) 5.624 1.780 ( -3.544 -2.018 -1.838) 4.473 1.780 ( -3.544 -2.018 1.838) 4.473 1.963 ( -0.278 -0.118 -0.726) 0.787 1.963 ( -0.278 -0.118 0.726) 0.787 2.045 ( 1.587 3.417 -1.704) 4.136 2.045 ( 1.587 3.417 1.704) 4.136 2.118 ( -0.524 1.394 -1.165) 1.891 2.118 ( -0.524 1.394 1.165) 1.891 2.177 ( -0.668 0.073 -0.299) 0.736 2.177 ( -0.668 0.073 0.299) 0.736 2.214 ( -2.386 2.351 -2.303) 4.065 2.214 ( -2.386 2.351 2.303) 4.065 2.362 ( 1.089 -1.005 -3.522) 3.821 2.362 ( 1.089 -1.005 3.522) 3.821 2.406 ( -2.220 -1.887 -3.583) 4.618 2.406 ( -2.220 -1.887 3.583) 4.618 3.073 ( 0.454 4.001 -0.258) 4.035 3.073 ( 0.454 4.001 0.258) 4.035 3.162 ( -0.155 2.310 -0.558) 2.381 3.162 ( -0.155 2.310 0.558) 2.381 3.333 ( 0.736 -3.127 -0.472) 3.247 3.333 ( 0.736 -3.127 0.472) 3.247 3.367 ( 0.006 -1.797 -0.358) 1.833 3.367 ( 0.006 -1.797 0.358) 1.833 3.577 ( 1.257 -0.467 -1.221) 1.813 3.577 ( 1.257 -0.467 1.221) 1.813 3.655 ( -0.745 1.708 -0.273) 1.883 3.655 ( -0.745 1.708 0.273) 1.883 3.690 ( -2.479 -1.270 -2.137) 3.510 3.690 ( -2.479 -1.270 2.137) 3.510 3.729 ( -0.580 2.829 -0.196) 2.894 3.729 ( -0.580 2.829 0.196) 2.894 4.171 ( 1.973 -1.621 -0.326) 2.574 4.171 ( 1.973 -1.621 0.326) 2.574 4.230 ( 0.633 -3.325 -1.216) 3.597 4.230 ( 0.633 -3.325 1.216) 3.597 8.257 ( 0.493 -1.032 -1.043) 1.548 8.257 ( 0.493 -1.032 1.043) 1.548 8.396 ( -0.130 -2.186 -0.665) 2.289 8.396 ( -0.130 -2.186 0.665) 2.289 8.562 ( 0.176 -3.206 -0.021) 3.211 8.562 ( 0.176 -3.206 0.021) 3.211 8.636 ( 0.591 -0.820 -0.063) 1.012 8.636 ( 0.591 -0.820 0.063) 1.012 8.697 ( 0.284 2.709 -0.260) 2.736 8.697 ( 0.284 2.709 0.260) 2.736 8.812 ( -1.448 6.054 -1.526) 6.409 8.812 ( -1.448 6.054 1.526) 6.409 9.008 ( 0.105 -1.843 -0.900) 2.054 9.008 ( 0.105 -1.843 0.900) 2.054 9.109 ( 0.622 0.445 -1.785) 1.942 9.109 ( 0.622 0.445 1.785) 1.942 ======================= Grid point 90 (31/36) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.323 ( 0.000 -0.602 -3.525) 3.576 0.323 ( 0.000 -0.602 3.525) 3.576 0.529 ( 0.000 -3.263 -0.301) 3.277 0.529 ( 0.000 -3.263 0.301) 3.277 0.685 ( 0.000 8.430 -4.342) 9.482 0.685 ( 0.000 8.430 4.342) 9.482 0.868 ( 0.000 8.542 -1.632) 8.697 0.868 ( 0.000 8.542 1.632) 8.697 1.043 ( 0.000 -1.204 -0.648) 1.367 1.043 ( 0.000 -1.204 0.648) 1.367 1.067 ( 0.000 3.152 -0.778) 3.246 1.067 ( 0.000 3.152 0.778) 3.246 1.135 ( 0.000 1.881 -2.766) 3.345 1.135 ( 0.000 1.881 2.766) 3.345 1.148 ( 0.000 1.830 -3.653) 4.085 1.148 ( 0.000 1.830 3.653) 4.085 1.237 ( 0.000 1.645 -1.158) 2.011 1.237 ( 0.000 1.645 1.158) 2.011 1.287 ( 0.000 1.061 -4.153) 4.287 1.287 ( 0.000 1.061 4.153) 4.287 1.366 ( 0.000 2.562 -3.733) 4.528 1.366 ( 0.000 2.562 3.733) 4.528 1.433 ( 0.000 3.733 -2.837) 4.689 1.433 ( 0.000 3.733 2.837) 4.689 1.464 ( 0.000 5.954 -2.420) 6.427 1.464 ( 0.000 5.954 2.420) 6.427 1.539 ( 0.000 -0.478 -1.268) 1.355 1.539 ( 0.000 -0.478 1.268) 1.355 1.672 ( 0.000 -2.490 -0.412) 2.524 1.672 ( 0.000 -2.490 0.412) 2.524 1.700 ( 0.000 1.434 -1.320) 1.950 1.700 ( 0.000 1.434 1.320) 1.950 1.857 ( 0.000 -1.233 -1.956) 2.312 1.857 ( 0.000 -1.233 1.956) 2.312 1.902 ( 0.000 -2.579 -3.409) 4.274 1.902 ( 0.000 -2.579 3.409) 4.274 2.122 ( 0.000 1.398 -0.529) 1.495 2.122 ( 0.000 1.398 0.529) 1.495 2.166 ( 0.000 1.222 -1.148) 1.676 2.166 ( 0.000 1.222 1.148) 1.676 2.247 ( 0.000 2.819 -0.942) 2.972 2.247 ( 0.000 2.819 0.942) 2.972 2.342 ( 0.000 1.200 -1.938) 2.279 2.342 ( 0.000 1.200 1.938) 2.279 2.352 ( 0.000 4.486 -1.304) 4.672 2.352 ( 0.000 4.486 1.304) 4.672 2.426 ( 0.000 -1.163 -0.072) 1.165 2.426 ( 0.000 -1.163 0.072) 1.165 3.123 ( 0.000 3.604 -0.576) 3.650 3.123 ( 0.000 3.604 0.576) 3.650 3.189 ( 0.000 0.438 -1.451) 1.515 3.189 ( 0.000 0.438 1.451) 1.515 3.255 ( 0.000 -2.384 -0.920) 2.556 3.255 ( 0.000 -2.384 0.920) 2.556 3.337 ( 0.000 -1.055 -0.861) 1.361 3.337 ( 0.000 -1.055 0.861) 1.361 3.498 ( 0.000 -0.672 -0.072) 0.676 3.498 ( 0.000 -0.672 0.072) 0.676 3.709 ( 0.000 -2.179 -1.909) 2.897 3.709 ( 0.000 -2.179 1.909) 2.897 3.806 ( 0.000 2.778 -0.449) 2.814 3.806 ( 0.000 2.778 0.449) 2.814 3.931 ( 0.000 0.300 -1.621) 1.649 3.931 ( 0.000 0.300 1.621) 1.649 3.973 ( 0.000 0.844 -1.311) 1.559 3.973 ( 0.000 0.844 1.311) 1.559 4.096 ( 0.000 -3.838 -1.651) 4.178 4.096 ( 0.000 -3.838 1.651) 4.178 8.224 ( 0.000 -0.407 -2.140) 2.179 8.224 ( 0.000 -0.407 2.140) 2.179 8.317 ( 0.000 -3.657 -0.594) 3.705 8.317 ( 0.000 -3.657 0.594) 3.705 8.536 ( 0.000 -0.474 -0.265) 0.543 8.536 ( 0.000 -0.474 0.265) 0.543 8.569 ( 0.000 -1.479 -0.273) 1.504 8.569 ( 0.000 -1.479 0.273) 1.504 8.782 ( 0.000 3.216 -0.282) 3.228 8.782 ( 0.000 3.216 0.282) 3.228 8.873 ( 0.000 -0.399 -0.672) 0.782 8.873 ( 0.000 -0.399 0.672) 0.782 8.964 ( 0.000 -1.184 -0.581) 1.319 8.964 ( 0.000 -1.184 0.581) 1.319 9.176 ( 0.000 4.431 -1.864) 4.807 9.176 ( 0.000 4.431 1.864) 4.807 ======================= Grid point 92 (32/36) ======================= q-point: ( 0.20 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.359 ( 3.269 0.150 -3.323) 4.664 0.359 ( 3.269 0.150 3.323) 4.664 0.551 ( 1.554 -2.699 -1.498) 3.456 0.551 ( 1.554 -2.699 1.498) 3.456 0.749 ( 4.636 6.153 -5.128) 9.254 0.749 ( 4.636 6.153 5.128) 9.254 0.896 ( 2.313 6.737 -2.070) 7.418 0.896 ( 2.313 6.737 2.070) 7.418 1.022 ( -0.986 0.271 -0.304) 1.067 1.022 ( -0.986 0.271 0.304) 1.067 1.095 ( 1.561 2.664 -1.262) 3.335 1.095 ( 1.561 2.664 1.262) 3.335 1.141 ( 0.269 2.840 -0.416) 2.883 1.141 ( 0.269 2.840 0.416) 2.883 1.168 ( 1.540 0.231 -2.672) 3.092 1.168 ( 1.540 0.231 2.672) 3.092 1.213 ( -2.246 -0.191 -1.051) 2.487 1.213 ( -2.246 -0.191 1.051) 2.487 1.294 ( 1.839 4.602 -1.006) 5.057 1.294 ( 1.839 4.602 1.006) 5.057 1.378 ( 0.254 2.602 -2.056) 3.326 1.378 ( 0.254 2.602 2.056) 3.326 1.441 ( -0.078 6.610 -4.481) 7.986 1.441 ( -0.078 6.610 4.481) 7.986 1.454 ( 1.064 0.819 -0.177) 1.355 1.454 ( 1.064 0.819 0.177) 1.355 1.544 ( 0.481 0.947 -3.554) 3.709 1.544 ( 0.481 0.947 3.554) 3.709 1.661 ( -0.861 0.612 -2.332) 2.560 1.661 ( -0.861 0.612 2.332) 2.560 1.715 ( 0.770 -0.678 -1.386) 1.724 1.715 ( 0.770 -0.678 1.386) 1.724 1.838 ( -1.586 -0.809 -1.744) 2.493 1.838 ( -1.586 -0.809 1.744) 2.493 1.907 ( 1.071 -2.924 -2.236) 3.833 1.907 ( 1.071 -2.924 2.236) 3.833 2.136 ( -1.627 1.430 -1.556) 2.667 2.136 ( -1.627 1.430 1.556) 2.667 2.160 ( 1.239 1.471 -0.445) 1.974 2.160 ( 1.239 1.471 0.445) 1.974 2.222 ( -2.218 2.265 -0.555) 3.219 2.222 ( -2.218 2.265 0.555) 3.219 2.324 ( -1.938 2.837 -2.415) 4.200 2.324 ( -1.938 2.837 2.415) 4.200 2.343 ( -0.398 1.807 -2.406) 3.035 2.343 ( -0.398 1.807 2.406) 3.035 2.420 ( -0.596 0.294 -0.240) 0.706 2.420 ( -0.596 0.294 0.240) 0.706 3.139 ( 1.399 3.934 -0.492) 4.204 3.139 ( 1.399 3.934 0.492) 4.204 3.194 ( 0.435 0.911 -1.362) 1.696 3.194 ( 0.435 0.911 1.362) 1.696 3.263 ( 0.443 -2.708 -1.509) 3.132 3.263 ( 0.443 -2.708 1.509) 3.132 3.332 ( -0.138 -1.036 -0.213) 1.067 3.332 ( -0.138 -1.036 0.213) 1.067 3.525 ( 2.176 -0.562 -0.730) 2.363 3.525 ( 2.176 -0.562 0.730) 2.363 3.690 ( -1.695 -2.130 -1.922) 3.332 3.690 ( -1.695 -2.130 1.922) 3.332 3.766 ( -3.981 1.752 -1.096) 4.485 3.766 ( -3.981 1.752 1.096) 4.485 3.831 ( -3.655 3.044 -0.722) 4.811 3.831 ( -3.655 3.044 0.722) 4.811 4.071 ( 4.158 -1.530 -0.888) 4.519 4.071 ( 4.158 -1.530 0.888) 4.519 4.121 ( 1.990 -3.967 -0.326) 4.450 4.121 ( 1.990 -3.967 0.326) 4.450 8.230 ( 0.486 -0.427 -1.780) 1.894 8.230 ( 0.486 -0.427 1.780) 1.894 8.327 ( 0.739 -3.602 -0.614) 3.728 8.327 ( 0.739 -3.602 0.614) 3.728 8.531 ( -0.295 -0.541 -0.126) 0.629 8.531 ( -0.295 -0.541 0.126) 0.629 8.586 ( 1.284 -1.589 -0.105) 2.046 8.586 ( 1.284 -1.589 0.105) 2.046 8.767 ( -1.009 2.890 -0.489) 3.100 8.767 ( -1.009 2.890 0.489) 3.100 8.880 ( 0.297 -0.393 -0.316) 0.585 8.880 ( 0.297 -0.393 0.316) 0.585 8.979 ( 1.329 0.045 -1.763) 2.208 8.979 ( 1.329 0.045 1.763) 2.208 9.157 ( -1.569 3.595 -2.166) 4.480 9.157 ( -1.569 3.595 2.166) 4.480 ======================= Grid point 94 (33/36) ======================= q-point: ( 0.40 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( 3.315 -0.159 -1.906) 3.827 0.437 ( 3.315 -0.159 1.906) 3.827 0.560 ( -0.832 -2.985 -1.729) 3.549 0.560 ( -0.832 -2.985 1.729) 3.549 0.844 ( 4.362 4.603 -4.868) 7.995 0.844 ( 4.362 4.603 4.868) 7.995 0.921 ( -0.739 5.053 -2.936) 5.891 0.921 ( -0.739 5.053 2.936) 5.891 1.016 ( 0.208 1.297 -1.026) 1.667 1.016 ( 0.208 1.297 1.026) 1.667 1.094 ( -1.059 2.589 -1.470) 3.159 1.094 ( -1.059 2.589 1.470) 3.159 1.147 ( 0.255 0.094 -0.729) 0.778 1.147 ( 0.255 0.094 0.729) 0.778 1.169 ( -1.137 3.016 -0.545) 3.270 1.169 ( -1.137 3.016 0.545) 3.270 1.219 ( 2.843 1.258 -1.465) 3.437 1.219 ( 2.843 1.258 1.465) 3.437 1.291 ( -2.924 3.460 -1.392) 4.739 1.291 ( -2.924 3.460 1.392) 4.739 1.405 ( 3.100 3.503 -2.573) 5.338 1.405 ( 3.100 3.503 2.573) 5.338 1.477 ( 0.361 1.339 -1.476) 2.026 1.477 ( 0.361 1.339 1.476) 2.026 1.485 ( 2.523 3.179 -2.149) 4.592 1.485 ( 2.523 3.179 2.149) 4.592 1.558 ( 0.371 1.398 -1.593) 2.152 1.558 ( 0.371 1.398 1.593) 2.152 1.659 ( 2.195 1.381 -4.051) 4.810 1.659 ( 2.195 1.381 4.051) 4.810 1.720 ( -0.814 -0.874 -1.147) 1.656 1.720 ( -0.814 -0.874 1.147) 1.656 1.787 ( -3.040 1.188 -3.207) 4.576 1.787 ( -3.040 1.188 3.207) 4.576 1.942 ( 1.436 -2.922 -1.305) 3.507 1.942 ( 1.436 -2.922 1.305) 3.507 2.093 ( -0.773 2.169 -0.987) 2.505 2.093 ( -0.773 2.169 0.987) 2.505 2.146 ( -3.087 -0.362 -0.738) 3.194 2.146 ( -3.087 -0.362 0.738) 3.194 2.210 ( 1.790 4.532 -0.470) 4.895 2.210 ( 1.790 4.532 0.470) 4.895 2.269 ( -2.914 2.343 -2.317) 4.399 2.269 ( -2.914 2.343 2.317) 4.399 2.345 ( 0.453 -1.127 -0.887) 1.504 2.345 ( 0.453 -1.127 0.887) 1.504 2.406 ( -0.595 3.058 -0.389) 3.139 2.406 ( -0.595 3.058 0.389) 3.139 3.166 ( 0.847 4.927 -0.252) 5.006 3.166 ( 0.847 4.927 0.252) 5.006 3.207 ( 0.743 1.684 -0.870) 2.036 3.207 ( 0.743 1.684 0.870) 2.036 3.264 ( -0.288 -3.223 -0.939) 3.369 3.264 ( -0.288 -3.223 0.939) 3.369 3.336 ( 0.255 -1.368 -0.267) 1.417 3.336 ( 0.255 -1.368 0.267) 1.417 3.568 ( 1.533 -0.368 -0.878) 1.805 3.568 ( 1.533 -0.368 0.878) 1.805 3.650 ( -1.674 -2.192 -1.901) 3.350 3.650 ( -1.674 -2.192 1.901) 3.350 3.696 ( -1.777 2.070 -0.587) 2.790 3.696 ( -1.777 2.070 0.587) 2.790 3.785 ( -1.207 2.286 -0.232) 2.596 3.785 ( -1.207 2.286 0.232) 2.596 4.132 ( 1.837 -2.310 -1.333) 3.238 4.132 ( 1.837 -2.310 1.333) 3.238 4.151 ( 0.543 -4.056 -1.659) 4.416 4.151 ( 0.543 -4.056 1.659) 4.416 8.239 ( 0.312 -0.535 -0.714) 0.945 8.239 ( 0.312 -0.535 0.714) 0.945 8.339 ( 0.335 -3.340 -0.324) 3.373 8.339 ( 0.335 -3.340 0.324) 3.373 8.527 ( -0.060 -0.519 -0.040) 0.524 8.527 ( -0.060 -0.519 0.040) 0.524 8.608 ( 0.631 -1.872 -0.014) 1.975 8.608 ( 0.631 -1.872 0.014) 1.975 8.751 ( -0.414 2.605 -0.221) 2.647 8.751 ( -0.414 2.605 0.221) 2.647 8.881 ( -0.041 -0.335 -0.043) 0.340 8.881 ( -0.041 -0.335 0.043) 0.340 9.006 ( 0.884 2.727 -1.556) 3.262 9.006 ( 0.884 2.727 1.556) 3.262 9.127 ( -0.951 1.232 -1.563) 2.205 9.127 ( -0.951 1.232 1.563) 2.205 ======================= Grid point 100 (34/36) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.319 ( 0.000 -0.005 -0.760) 0.760 0.319 ( 0.000 -0.005 0.760) 0.760 0.485 ( 0.000 -1.109 -0.188) 1.125 0.485 ( 0.000 -1.109 0.188) 1.125 0.848 ( 0.000 7.111 -1.728) 7.318 0.848 ( 0.000 7.111 1.728) 7.318 0.979 ( 0.000 1.252 -2.804) 3.071 0.979 ( 0.000 1.252 2.804) 3.071 1.026 ( 0.000 1.428 -1.504) 2.074 1.026 ( 0.000 1.428 1.504) 2.074 1.066 ( 0.000 -2.087 -0.213) 2.098 1.066 ( 0.000 -2.087 0.213) 2.098 1.121 ( 0.000 -3.567 -0.890) 3.676 1.121 ( 0.000 -3.567 0.890) 3.676 1.177 ( 0.000 2.923 -2.389) 3.775 1.177 ( 0.000 2.923 2.389) 3.775 1.232 ( 0.000 -1.477 -1.020) 1.795 1.232 ( 0.000 -1.477 1.020) 1.795 1.306 ( 0.000 0.282 -1.594) 1.619 1.306 ( 0.000 0.282 1.594) 1.619 1.440 ( 0.000 2.782 -0.965) 2.944 1.440 ( 0.000 2.782 0.965) 2.944 1.465 ( 0.000 -0.313 -0.233) 0.390 1.465 ( 0.000 -0.313 0.233) 0.390 1.530 ( 0.000 1.389 -0.243) 1.410 1.530 ( 0.000 1.389 0.243) 1.410 1.611 ( 0.000 5.889 -5.926) 8.355 1.611 ( 0.000 5.889 5.926) 8.355 1.644 ( 0.000 -0.347 -0.474) 0.587 1.644 ( 0.000 -0.347 0.474) 0.587 1.700 ( 0.000 -1.821 -2.774) 3.318 1.700 ( 0.000 -1.821 2.774) 3.318 1.821 ( 0.000 -1.427 -0.318) 1.461 1.821 ( 0.000 -1.427 0.318) 1.461 1.889 ( 0.000 0.207 -1.746) 1.759 1.889 ( 0.000 0.207 1.746) 1.759 2.122 ( 0.000 -0.668 -0.362) 0.760 2.122 ( 0.000 -0.668 0.362) 0.760 2.181 ( 0.000 0.319 -0.436) 0.540 2.181 ( 0.000 0.319 0.436) 0.540 2.274 ( 0.000 0.547 -0.535) 0.765 2.274 ( 0.000 0.547 0.535) 0.765 2.329 ( 0.000 -1.054 -0.067) 1.056 2.329 ( 0.000 -1.054 0.067) 1.056 2.451 ( 0.000 3.569 -0.068) 3.570 2.451 ( 0.000 3.569 0.068) 3.570 2.464 ( 0.000 2.425 -0.175) 2.431 2.464 ( 0.000 2.425 0.175) 2.431 3.158 ( 0.000 0.611 -1.443) 1.567 3.158 ( 0.000 0.611 1.443) 1.567 3.195 ( 0.000 -1.837 -1.252) 2.223 3.195 ( 0.000 -1.837 1.252) 2.223 3.241 ( 0.000 3.039 -0.328) 3.057 3.241 ( 0.000 3.039 0.328) 3.057 3.304 ( 0.000 -2.489 -0.760) 2.603 3.304 ( 0.000 -2.489 0.760) 2.603 3.504 ( 0.000 0.721 -0.373) 0.811 3.504 ( 0.000 0.721 0.373) 0.811 3.659 ( 0.000 -1.975 -1.202) 2.312 3.659 ( 0.000 -1.975 1.202) 2.312 3.860 ( 0.000 2.507 -0.142) 2.511 3.860 ( 0.000 2.507 0.142) 2.511 3.927 ( 0.000 -1.111 -0.266) 1.142 3.927 ( 0.000 -1.111 0.266) 1.142 3.991 ( 0.000 1.226 -0.667) 1.396 3.991 ( 0.000 1.226 0.667) 1.396 4.029 ( 0.000 -2.629 -0.725) 2.727 4.029 ( 0.000 -2.629 0.725) 2.727 8.223 ( 0.000 0.320 -1.135) 1.179 8.223 ( 0.000 0.320 1.135) 1.179 8.260 ( 0.000 -1.913 -0.123) 1.917 8.260 ( 0.000 -1.913 0.123) 1.917 8.530 ( 0.000 -0.126 -0.164) 0.207 8.530 ( 0.000 -0.126 0.164) 0.207 8.548 ( 0.000 -0.556 -0.109) 0.567 8.548 ( 0.000 -0.556 0.109) 0.567 8.823 ( 0.000 1.318 -0.466) 1.398 8.823 ( 0.000 1.318 0.466) 1.398 8.856 ( 0.000 -1.147 -0.931) 1.478 8.856 ( 0.000 -1.147 0.931) 1.478 8.962 ( 0.000 0.452 -0.335) 0.563 8.962 ( 0.000 0.452 0.335) 0.563 9.236 ( 0.000 1.594 -0.718) 1.749 9.236 ( 0.000 1.594 0.718) 1.749 ======================= Grid point 102 (35/36) ======================= q-point: ( 0.20 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( 3.110 -0.278 -0.982) 3.273 0.355 ( 3.110 -0.278 0.982) 3.273 0.508 ( 1.255 -1.275 -0.884) 1.995 0.508 ( 1.255 -1.275 0.884) 1.995 0.881 ( 2.750 6.224 -2.872) 7.385 0.881 ( 2.750 6.224 2.872) 7.385 0.996 ( 0.996 2.584 -3.520) 4.479 0.996 ( 0.996 2.584 3.520) 4.479 1.015 ( -0.028 -0.669 -1.203) 1.377 1.015 ( -0.028 -0.669 1.203) 1.377 1.089 ( -0.370 -2.161 -2.695) 3.475 1.089 ( -0.370 -2.161 2.695) 3.475 1.116 ( 1.799 -2.088 -1.699) 3.237 1.116 ( 1.799 -2.088 1.699) 3.237 1.191 ( 0.248 1.625 -1.466) 2.203 1.191 ( 0.248 1.625 1.466) 2.203 1.227 ( 1.278 0.243 -2.207) 2.562 1.227 ( 1.278 0.243 2.207) 2.562 1.363 ( 3.112 1.199 -0.570) 3.383 1.363 ( 3.112 1.199 0.570) 3.383 1.418 ( -1.232 0.908 -1.508) 2.149 1.418 ( -1.232 0.908 1.508) 2.149 1.436 ( -1.483 -0.318 -0.403) 1.569 1.436 ( -1.483 -0.318 0.403) 1.569 1.544 ( 0.830 2.529 -0.394) 2.691 1.544 ( 0.830 2.529 0.394) 2.691 1.617 ( 0.891 4.161 -3.556) 5.546 1.617 ( 0.891 4.161 3.556) 5.546 1.667 ( 1.464 0.635 -4.526) 4.799 1.667 ( 1.464 0.635 4.526) 4.799 1.705 ( 0.086 -0.756 -2.978) 3.074 1.705 ( 0.086 -0.756 2.978) 3.074 1.814 ( -0.563 -1.446 -1.224) 1.976 1.814 ( -0.563 -1.446 1.224) 1.976 1.871 ( -0.909 -0.623 -1.753) 2.071 1.871 ( -0.909 -0.623 1.753) 2.071 2.132 ( 0.461 -0.865 -0.521) 1.110 2.132 ( 0.461 -0.865 0.521) 1.110 2.173 ( -1.016 0.402 -0.621) 1.257 2.173 ( -1.016 0.402 0.621) 1.257 2.258 ( -1.036 1.172 -0.439) 1.625 2.258 ( -1.036 1.172 0.439) 1.625 2.315 ( -1.410 -1.351 -0.848) 2.129 2.315 ( -1.410 -1.351 0.848) 2.129 2.431 ( -1.528 4.421 -0.498) 4.704 2.431 ( -1.528 4.421 0.498) 4.704 2.462 ( -0.290 1.479 -1.005) 1.812 2.462 ( -0.290 1.479 1.005) 1.812 3.174 ( 1.448 0.414 -1.403) 2.058 3.174 ( 1.448 0.414 1.403) 2.058 3.207 ( 0.965 -1.592 -1.291) 2.266 3.207 ( 0.965 -1.592 1.291) 2.266 3.250 ( 0.651 3.193 -0.378) 3.281 3.250 ( 0.651 3.193 0.378) 3.281 3.306 ( 0.212 -2.047 -0.414) 2.099 3.306 ( 0.212 -2.047 0.414) 2.099 3.525 ( 1.812 0.339 -0.322) 1.871 3.525 ( 1.812 0.339 0.322) 1.871 3.643 ( -1.506 -1.838 -1.263) 2.691 3.643 ( -1.506 -1.838 1.263) 2.691 3.812 ( -3.692 2.534 -0.600) 4.518 3.812 ( -3.692 2.534 0.600) 4.518 3.860 ( -3.859 -0.296 -0.367) 3.887 3.860 ( -3.859 -0.296 0.367) 3.887 4.046 ( 2.854 -0.606 -0.823) 3.032 4.046 ( 2.854 -0.606 0.823) 3.032 4.060 ( 2.273 -1.928 -0.403) 3.008 4.060 ( 2.273 -1.928 0.403) 3.008 8.231 ( 0.636 0.615 -1.010) 1.343 8.231 ( 0.636 0.615 1.010) 1.343 8.267 ( 0.584 -2.239 -0.237) 2.326 8.267 ( 0.584 -2.239 0.237) 2.326 8.531 ( 0.141 0.495 -0.113) 0.527 8.531 ( 0.141 0.495 0.113) 0.527 8.557 ( 0.659 -1.242 -0.028) 1.406 8.557 ( 0.659 -1.242 0.028) 1.406 8.810 ( -0.908 1.575 -0.233) 1.833 8.810 ( -0.908 1.575 0.233) 1.833 8.853 ( -0.362 -1.626 -0.662) 1.792 8.853 ( -0.362 -1.626 0.662) 1.792 8.996 ( 2.883 0.872 -0.784) 3.113 8.996 ( 2.883 0.872 0.784) 3.113 9.209 ( -2.404 1.479 -0.775) 2.927 9.209 ( -2.404 1.479 0.775) 2.927 ======================= Grid point 104 (36/36) ======================= q-point: ( 0.40 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( 3.622 -0.190 -0.996) 3.761 0.430 ( 3.622 -0.190 0.996) 3.761 0.505 ( -1.614 -1.946 -1.089) 2.753 0.505 ( -1.614 -1.946 1.089) 2.753 0.943 ( 2.629 4.893 -2.274) 6.002 0.943 ( 2.629 4.893 2.274) 6.002 1.000 ( 0.090 2.567 -2.239) 3.407 1.000 ( 0.090 2.567 2.239) 3.407 1.032 ( 0.223 -0.705 -1.178) 1.391 1.032 ( 0.223 -0.705 1.178) 1.391 1.069 ( -0.252 -2.491 -1.200) 2.777 1.069 ( -0.252 -2.491 1.200) 2.777 1.148 ( 0.033 1.046 -0.485) 1.153 1.148 ( 0.033 1.046 0.485) 1.153 1.192 ( 0.379 -1.341 -0.647) 1.536 1.192 ( 0.379 -1.341 0.647) 1.536 1.263 ( 0.719 3.007 -0.637) 3.157 1.263 ( 0.719 3.007 0.637) 3.157 1.326 ( -2.747 -0.798 -0.640) 2.932 1.326 ( -2.747 -0.798 0.640) 2.932 1.464 ( 4.125 2.179 -1.116) 4.797 1.464 ( 4.125 2.179 1.116) 4.797 1.485 ( 4.015 0.131 -1.209) 4.195 1.485 ( 4.015 0.131 1.209) 4.195 1.544 ( -0.500 1.882 -1.155) 2.264 1.544 ( -0.500 1.882 1.155) 2.264 1.610 ( -3.148 2.066 -1.232) 3.962 1.610 ( -3.148 2.066 1.232) 3.962 1.685 ( 1.035 1.690 -2.007) 2.820 1.685 ( 1.035 1.690 2.007) 2.820 1.709 ( 0.220 -0.671 -1.551) 1.704 1.709 ( 0.220 -0.671 1.551) 1.704 1.805 ( -0.168 1.018 -1.874) 2.139 1.805 ( -0.168 1.018 1.874) 2.139 1.867 ( 0.085 -3.680 -0.629) 3.734 1.867 ( 0.085 -3.680 0.629) 3.734 2.130 ( -0.250 1.135 -0.163) 1.174 2.130 ( -0.250 1.135 0.163) 1.174 2.150 ( -0.782 0.506 -0.621) 1.119 2.150 ( -0.782 0.506 0.621) 1.119 2.245 ( -0.280 0.780 -0.958) 1.267 2.245 ( -0.280 0.780 0.958) 1.267 2.277 ( -1.711 -1.703 -1.404) 2.792 2.277 ( -1.711 -1.703 1.404) 2.792 2.404 ( -0.746 5.287 -0.160) 5.342 2.404 ( -0.746 5.287 0.160) 5.342 2.456 ( -0.191 0.491 -0.604) 0.801 2.456 ( -0.191 0.491 0.604) 0.801 3.208 ( 1.439 -0.296 -0.806) 1.676 3.208 ( 1.439 -0.296 0.806) 1.676 3.223 ( 0.309 -1.000 -0.780) 1.305 3.223 ( 0.309 -1.000 0.780) 1.305 3.260 ( 0.249 3.595 -0.089) 3.605 3.260 ( 0.249 3.595 0.089) 3.605 3.311 ( 0.137 -1.548 -0.235) 1.571 3.311 ( 0.137 -1.548 0.235) 1.571 3.565 ( 1.686 0.113 -0.500) 1.762 3.565 ( 1.686 0.113 0.500) 1.762 3.608 ( -1.455 -1.590 -1.030) 2.389 3.608 ( -1.455 -1.590 1.030) 2.389 3.747 ( -1.921 3.055 -0.440) 3.636 3.747 ( -1.921 3.055 0.440) 3.636 3.798 ( -1.819 -1.210 -0.147) 2.190 3.798 ( -1.819 -1.210 0.147) 2.190 4.088 ( 1.109 -1.165 -0.866) 1.827 4.088 ( 1.109 -1.165 0.866) 1.827 4.097 ( 1.020 -1.688 -0.769) 2.117 4.097 ( 1.020 -1.688 0.769) 2.117 8.242 ( 0.329 0.939 -0.414) 1.077 8.242 ( 0.329 0.939 0.414) 1.077 8.278 ( 0.354 -2.585 -0.104) 2.611 8.278 ( 0.354 -2.585 0.104) 2.611 8.535 ( 0.136 1.155 -0.060) 1.165 8.535 ( 0.136 1.155 0.060) 1.165 8.568 ( 0.338 -1.990 -0.041) 2.019 8.568 ( 0.338 -1.990 0.041) 2.019 8.797 ( -0.267 2.122 -0.114) 2.142 8.797 ( -0.267 2.122 0.114) 2.142 8.844 ( -0.340 -2.333 -0.217) 2.368 8.844 ( -0.340 -2.333 0.217) 2.368 9.064 ( 3.317 1.943 -0.876) 3.943 9.064 ( 3.317 1.943 0.876) 3.943 9.148 ( -3.154 0.684 -0.833) 3.333 9.148 ( -3.154 0.684 0.833) 3.333 =================== 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 3/11760 10.0 0.555 0.466 0.163 0.000 0.000 0.000 3/11760 20.0 0.165 0.181 0.068 0.000 0.000 0.000 3/11760 30.0 0.109 0.130 0.051 0.000 0.000 0.000 3/11760 40.0 0.087 0.108 0.043 0.000 0.000 0.000 3/11760 50.0 0.075 0.095 0.038 0.000 0.000 0.000 3/11760 60.0 0.066 0.086 0.033 0.000 0.000 0.000 3/11760 70.0 0.060 0.078 0.030 0.000 0.000 0.000 3/11760 80.0 0.055 0.072 0.027 0.000 0.000 0.000 3/11760 90.0 0.051 0.068 0.025 0.000 0.000 0.000 3/11760 100.0 0.047 0.063 0.023 0.000 0.000 0.000 3/11760 110.0 0.044 0.060 0.022 0.000 0.000 0.000 3/11760 120.0 0.041 0.056 0.020 0.000 0.000 0.000 3/11760 130.0 0.039 0.054 0.019 0.000 0.000 0.000 3/11760 140.0 0.037 0.051 0.018 0.000 0.000 0.000 3/11760 150.0 0.035 0.049 0.017 0.000 0.000 0.000 3/11760 160.0 0.033 0.046 0.016 0.000 0.000 0.000 3/11760 170.0 0.032 0.045 0.016 0.000 0.000 0.000 3/11760 180.0 0.030 0.043 0.015 0.000 0.000 0.000 3/11760 190.0 0.029 0.041 0.014 0.000 0.000 0.000 3/11760 200.0 0.028 0.039 0.014 0.000 0.000 0.000 3/11760 210.0 0.027 0.038 0.013 0.000 0.000 0.000 3/11760 220.0 0.026 0.037 0.013 0.000 0.000 0.000 3/11760 230.0 0.025 0.035 0.012 0.000 0.000 0.000 3/11760 240.0 0.024 0.034 0.012 0.000 0.000 0.000 3/11760 250.0 0.023 0.033 0.011 0.000 0.000 0.000 3/11760 260.0 0.022 0.032 0.011 0.000 0.000 0.000 3/11760 270.0 0.021 0.031 0.011 0.000 0.000 0.000 3/11760 280.0 0.021 0.030 0.010 0.000 0.000 0.000 3/11760 290.0 0.020 0.029 0.010 0.000 0.000 0.000 3/11760 300.0 0.020 0.029 0.010 0.000 0.000 0.000 3/11760 310.0 0.019 0.028 0.009 0.000 0.000 0.000 3/11760 320.0 0.018 0.027 0.009 0.000 0.000 0.000 3/11760 330.0 0.018 0.026 0.009 0.000 0.000 0.000 3/11760 340.0 0.017 0.026 0.009 0.000 0.000 0.000 3/11760 350.0 0.017 0.025 0.008 0.000 0.000 0.000 3/11760 360.0 0.017 0.024 0.008 0.000 0.000 0.000 3/11760 370.0 0.016 0.024 0.008 0.000 0.000 0.000 3/11760 380.0 0.016 0.023 0.008 0.000 0.000 0.000 3/11760 390.0 0.015 0.023 0.008 0.000 0.000 0.000 3/11760 400.0 0.015 0.022 0.007 0.000 0.000 0.000 3/11760 410.0 0.015 0.022 0.007 0.000 0.000 0.000 3/11760 420.0 0.014 0.021 0.007 0.000 0.000 0.000 3/11760 430.0 0.014 0.021 0.007 0.000 0.000 0.000 3/11760 440.0 0.014 0.021 0.007 0.000 0.000 0.000 3/11760 450.0 0.014 0.020 0.007 0.000 0.000 0.000 3/11760 460.0 0.013 0.020 0.007 0.000 0.000 0.000 3/11760 470.0 0.013 0.019 0.006 0.000 0.000 0.000 3/11760 480.0 0.013 0.019 0.006 0.000 0.000 0.000 3/11760 490.0 0.012 0.019 0.006 0.000 0.000 0.000 3/11760 500.0 0.012 0.018 0.006 0.000 0.000 0.000 3/11760 510.0 0.012 0.018 0.006 0.000 0.000 0.000 3/11760 520.0 0.012 0.018 0.006 0.000 0.000 0.000 3/11760 530.0 0.012 0.017 0.006 0.000 0.000 0.000 3/11760 540.0 0.011 0.017 0.006 0.000 0.000 0.000 3/11760 550.0 0.011 0.017 0.006 0.000 0.000 0.000 3/11760 560.0 0.011 0.017 0.005 0.000 0.000 0.000 3/11760 570.0 0.011 0.016 0.005 0.000 0.000 0.000 3/11760 580.0 0.011 0.016 0.005 0.000 0.000 0.000 3/11760 590.0 0.010 0.016 0.005 0.000 0.000 0.000 3/11760 600.0 0.010 0.015 0.005 0.000 0.000 0.000 3/11760 610.0 0.010 0.015 0.005 0.000 0.000 0.000 3/11760 620.0 0.010 0.015 0.005 0.000 0.000 0.000 3/11760 630.0 0.010 0.015 0.005 0.000 0.000 0.000 3/11760 640.0 0.010 0.015 0.005 0.000 0.000 0.000 3/11760 650.0 0.010 0.014 0.005 0.000 0.000 0.000 3/11760 660.0 0.009 0.014 0.005 0.000 0.000 0.000 3/11760 670.0 0.009 0.014 0.005 0.000 0.000 0.000 3/11760 680.0 0.009 0.014 0.005 0.000 0.000 0.000 3/11760 690.0 0.009 0.014 0.004 0.000 0.000 0.000 3/11760 700.0 0.009 0.013 0.004 0.000 0.000 0.000 3/11760 710.0 0.009 0.013 0.004 0.000 0.000 0.000 3/11760 720.0 0.009 0.013 0.004 0.000 0.000 0.000 3/11760 730.0 0.009 0.013 0.004 0.000 0.000 0.000 3/11760 740.0 0.008 0.013 0.004 0.000 0.000 0.000 3/11760 750.0 0.008 0.013 0.004 0.000 0.000 0.000 3/11760 760.0 0.008 0.012 0.004 0.000 0.000 0.000 3/11760 770.0 0.008 0.012 0.004 0.000 0.000 0.000 3/11760 780.0 0.008 0.012 0.004 0.000 0.000 0.000 3/11760 790.0 0.008 0.012 0.004 0.000 0.000 0.000 3/11760 800.0 0.008 0.012 0.004 0.000 0.000 0.000 3/11760 810.0 0.008 0.012 0.004 0.000 0.000 0.000 3/11760 820.0 0.008 0.012 0.004 0.000 0.000 0.000 3/11760 830.0 0.008 0.011 0.004 0.000 0.000 0.000 3/11760 840.0 0.007 0.011 0.004 0.000 0.000 0.000 3/11760 850.0 0.007 0.011 0.004 0.000 0.000 0.000 3/11760 860.0 0.007 0.011 0.004 0.000 0.000 0.000 3/11760 870.0 0.007 0.011 0.004 0.000 0.000 0.000 3/11760 880.0 0.007 0.011 0.004 0.000 0.000 0.000 3/11760 890.0 0.007 0.011 0.003 0.000 0.000 0.000 3/11760 900.0 0.007 0.011 0.003 0.000 0.000 0.000 3/11760 910.0 0.007 0.011 0.003 0.000 0.000 0.000 3/11760 920.0 0.007 0.010 0.003 0.000 0.000 0.000 3/11760 930.0 0.007 0.010 0.003 0.000 0.000 0.000 3/11760 940.0 0.007 0.010 0.003 0.000 0.000 0.000 3/11760 950.0 0.007 0.010 0.003 0.000 0.000 0.000 3/11760 960.0 0.007 0.010 0.003 0.000 0.000 0.000 3/11760 970.0 0.007 0.010 0.003 0.000 0.000 0.000 3/11760 980.0 0.006 0.010 0.003 0.000 0.000 0.000 3/11760 990.0 0.006 0.010 0.003 0.000 0.000 0.000 3/11760 1000.0 0.006 0.010 0.003 0.000 0.000 0.000 3/11760 Thermal conductivity related properties were written into "kappa-m574.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:58:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|