----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:43:49]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/n (85) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.220866610000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.220866610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.301603000000000 Atomic positions (fractional): *1 O 0.54340621909689 0.61027829536970 0.62706057583218 15.999 2 O 0.88972170463030 0.04340621909689 0.62706057583218 15.999 3 O 0.11027829536970 0.95659378090311 0.62706057583218 15.999 4 O 0.45659378090311 0.38972170463030 0.62706057583218 15.999 5 O 0.95659378090311 0.88972170463030 0.37293942416782 15.999 6 O 0.61027829536970 0.45659378090311 0.37293942416782 15.999 7 O 0.38972170463030 0.54340621909689 0.37293942416782 15.999 8 O 0.04340621909689 0.11027829536970 0.37293942416782 15.999 *9 Br 0.00000000000000 0.50000000000000 0.12245025202525 79.904 10 Br 0.50000000000000 0.00000000000000 0.87754974797475 79.904 *11 Br 0.18625057565419 0.37902786734231 0.41468122396765 79.904 12 Br 0.12097213265768 0.68625057565419 0.41468122396765 79.904 13 Br 0.87902786734231 0.31374942434581 0.41468122396765 79.904 14 Br 0.81374942434581 0.62097213265769 0.41468122396765 79.904 15 Br 0.31374942434581 0.12097213265768 0.58531877603235 79.904 16 Br 0.37902786734231 0.81374942434581 0.58531877603235 79.904 17 Br 0.62097213265769 0.18625057565419 0.58531877603235 79.904 18 Br 0.68625057565419 0.87902786734231 0.58531877603235 79.904 *19 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 20 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 *21 Br 0.70784238708284 0.87444194462890 0.12326176874532 79.904 22 Br 0.62555805537110 0.20784238708284 0.12326176874532 79.904 23 Br 0.37444194462890 0.79215761291716 0.12326176874532 79.904 24 Br 0.29215761291716 0.12555805537111 0.12326176874532 79.904 25 Br 0.79215761291716 0.62555805537110 0.87673823125468 79.904 26 Br 0.87444194462890 0.29215761291716 0.87673823125468 79.904 27 Br 0.12555805537111 0.70784238708284 0.87673823125468 79.904 28 Br 0.20784238708284 0.37444194462890 0.87673823125468 79.904 *29 Pb 0.00000000000000 0.50000000000000 0.78885519072538 207.200 30 Pb 0.50000000000000 0.00000000000000 0.21114480927462 207.200 *31 Pb 0.57171405260528 0.74286813226381 0.81415462893661 207.200 32 Pb 0.75713186773619 0.07171405260528 0.81415462893661 207.200 33 Pb 0.24286813226381 0.92828594739472 0.81415462893661 207.200 34 Pb 0.42828594739472 0.25713186773619 0.81415462893661 207.200 35 Pb 0.92828594739472 0.75713186773619 0.18584537106339 207.200 36 Pb 0.74286813226381 0.42828594739472 0.18584537106339 207.200 37 Pb 0.25713186773619 0.57171405260528 0.18584537106339 207.200 38 Pb 0.07171405260528 0.24286813226381 0.18584537106339 207.200 *39 Pb 0.35870006978004 0.55204757625838 0.64656819376997 207.200 40 Pb 0.94795242374162 0.85870006978004 0.64656819376997 207.200 41 Pb 0.05204757625838 0.14129993021996 0.64656819376997 207.200 42 Pb 0.64129993021996 0.44795242374162 0.64656819376997 207.200 43 Pb 0.14129993021996 0.94795242374162 0.35343180623003 207.200 44 Pb 0.55204757625838 0.64129993021996 0.35343180623003 207.200 45 Pb 0.44795242374162 0.35870006978004 0.35343180623003 207.200 46 Pb 0.85870006978004 0.05204757625838 0.35343180623003 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.220866610000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.220866610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.301603000000000 Atomic positions (fractional): *1 O 0.54340621909689 0.61027829536970 0.62706057583218 15.999 > 1 2 O 0.88972170463030 0.04340621909689 0.62706057583218 15.999 > 2 3 O 0.11027829536970 0.95659378090311 0.62706057583218 15.999 > 3 4 O 0.45659378090311 0.38972170463030 0.62706057583218 15.999 > 4 5 O 0.95659378090311 0.88972170463030 0.37293942416782 15.999 > 5 6 O 0.61027829536970 0.45659378090311 0.37293942416782 15.999 > 6 7 O 0.38972170463030 0.54340621909689 0.37293942416782 15.999 > 7 8 O 0.04340621909689 0.11027829536970 0.37293942416782 15.999 > 8 *9 Br 0.00000000000000 0.50000000000000 0.12245025202525 79.904 > 9 10 Br 0.50000000000000 0.00000000000000 0.87754974797475 79.904 > 10 *11 Br 0.18625057565419 0.37902786734231 0.41468122396765 79.904 > 11 12 Br 0.12097213265768 0.68625057565419 0.41468122396765 79.904 > 12 13 Br 0.87902786734231 0.31374942434581 0.41468122396765 79.904 > 13 14 Br 0.81374942434581 0.62097213265769 0.41468122396765 79.904 > 14 15 Br 0.31374942434581 0.12097213265768 0.58531877603235 79.904 > 15 16 Br 0.37902786734231 0.81374942434581 0.58531877603235 79.904 > 16 17 Br 0.62097213265769 0.18625057565419 0.58531877603235 79.904 > 17 18 Br 0.68625057565419 0.87902786734231 0.58531877603235 79.904 > 18 *19 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 19 20 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 20 *21 Br 0.70784238708284 0.87444194462890 0.12326176874532 79.904 > 21 22 Br 0.62555805537110 0.20784238708284 0.12326176874532 79.904 > 22 23 Br 0.37444194462890 0.79215761291716 0.12326176874532 79.904 > 23 24 Br 0.29215761291716 0.12555805537111 0.12326176874532 79.904 > 24 25 Br 0.79215761291716 0.62555805537110 0.87673823125468 79.904 > 25 26 Br 0.87444194462890 0.29215761291716 0.87673823125468 79.904 > 26 27 Br 0.12555805537111 0.70784238708284 0.87673823125468 79.904 > 27 28 Br 0.20784238708284 0.37444194462890 0.87673823125468 79.904 > 28 *29 Pb 0.00000000000000 0.50000000000000 0.78885519072538 207.200 > 29 30 Pb 0.50000000000000 0.00000000000000 0.21114480927462 207.200 > 30 *31 Pb 0.57171405260528 0.74286813226381 0.81415462893661 207.200 > 31 32 Pb 0.75713186773619 0.07171405260528 0.81415462893661 207.200 > 32 33 Pb 0.24286813226381 0.92828594739472 0.81415462893661 207.200 > 33 34 Pb 0.42828594739472 0.25713186773619 0.81415462893661 207.200 > 34 35 Pb 0.92828594739472 0.75713186773619 0.18584537106339 207.200 > 35 36 Pb 0.74286813226381 0.42828594739472 0.18584537106339 207.200 > 36 37 Pb 0.25713186773619 0.57171405260528 0.18584537106339 207.200 > 37 38 Pb 0.07171405260528 0.24286813226381 0.18584537106339 207.200 > 38 *39 Pb 0.35870006978004 0.55204757625838 0.64656819376997 207.200 > 39 40 Pb 0.94795242374162 0.85870006978004 0.64656819376997 207.200 > 40 41 Pb 0.05204757625838 0.14129993021996 0.64656819376997 207.200 > 41 42 Pb 0.64129993021996 0.44795242374162 0.64656819376997 207.200 > 42 43 Pb 0.14129993021996 0.94795242374162 0.35343180623003 207.200 > 43 44 Pb 0.55204757625838 0.64129993021996 0.35343180623003 207.200 > 44 45 Pb 0.44795242374162 0.35870006978004 0.35343180623003 207.200 > 45 46 Pb 0.85870006978004 0.05204757625838 0.35343180623003 207.200 > 46 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.220866610000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.220866610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.603206000000000 Atomic positions (fractional): *1 O 0.54340621909689 0.61027829536970 0.31353028791609 15.999 > 1 2 O 0.54340621909689 0.61027829536970 0.81353028791609 15.999 > 1 3 O 0.88972170463030 0.04340621909689 0.31353028791609 15.999 > 2 4 O 0.88972170463030 0.04340621909689 0.81353028791609 15.999 > 2 5 O 0.11027829536970 0.95659378090311 0.31353028791609 15.999 > 3 6 O 0.11027829536970 0.95659378090311 0.81353028791609 15.999 > 3 7 O 0.45659378090311 0.38972170463030 0.31353028791609 15.999 > 4 8 O 0.45659378090311 0.38972170463030 0.81353028791609 15.999 > 4 9 O 0.95659378090311 0.88972170463030 0.18646971208391 15.999 > 5 10 O 0.95659378090311 0.88972170463030 0.68646971208391 15.999 > 5 11 O 0.61027829536970 0.45659378090311 0.18646971208391 15.999 > 6 12 O 0.61027829536970 0.45659378090311 0.68646971208391 15.999 > 6 13 O 0.38972170463030 0.54340621909689 0.18646971208391 15.999 > 7 14 O 0.38972170463030 0.54340621909689 0.68646971208391 15.999 > 7 15 O 0.04340621909689 0.11027829536970 0.18646971208391 15.999 > 8 16 O 0.04340621909689 0.11027829536970 0.68646971208391 15.999 > 8 *17 Br 0.00000000000000 0.50000000000000 0.06122512601263 79.904 > 9 18 Br 0.00000000000000 0.50000000000000 0.56122512601262 79.904 > 9 19 Br 0.50000000000000 0.00000000000000 0.43877487398737 79.904 > 10 20 Br 0.50000000000000 0.00000000000000 0.93877487398737 79.904 > 10 *21 Br 0.18625057565419 0.37902786734231 0.20734061198382 79.904 > 11 22 Br 0.18625057565419 0.37902786734231 0.70734061198382 79.904 > 11 23 Br 0.12097213265768 0.68625057565419 0.20734061198382 79.904 > 12 24 Br 0.12097213265768 0.68625057565419 0.70734061198382 79.904 > 12 25 Br 0.87902786734231 0.31374942434581 0.20734061198382 79.904 > 13 26 Br 0.87902786734231 0.31374942434581 0.70734061198382 79.904 > 13 27 Br 0.81374942434581 0.62097213265769 0.20734061198382 79.904 > 14 28 Br 0.81374942434581 0.62097213265769 0.70734061198382 79.904 > 14 29 Br 0.31374942434581 0.12097213265768 0.29265938801618 79.904 > 15 30 Br 0.31374942434581 0.12097213265768 0.79265938801618 79.904 > 15 31 Br 0.37902786734231 0.81374942434581 0.29265938801618 79.904 > 16 32 Br 0.37902786734231 0.81374942434581 0.79265938801618 79.904 > 16 33 Br 0.62097213265769 0.18625057565419 0.29265938801618 79.904 > 17 34 Br 0.62097213265769 0.18625057565419 0.79265938801618 79.904 > 17 35 Br 0.68625057565419 0.87902786734231 0.29265938801618 79.904 > 18 36 Br 0.68625057565419 0.87902786734231 0.79265938801618 79.904 > 18 *37 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 19 38 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 19 39 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 20 40 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 20 *41 Br 0.70784238708284 0.87444194462890 0.06163088437266 79.904 > 21 42 Br 0.70784238708284 0.87444194462890 0.56163088437266 79.904 > 21 43 Br 0.62555805537110 0.20784238708284 0.06163088437266 79.904 > 22 44 Br 0.62555805537110 0.20784238708284 0.56163088437266 79.904 > 22 45 Br 0.37444194462890 0.79215761291716 0.06163088437266 79.904 > 23 46 Br 0.37444194462890 0.79215761291716 0.56163088437266 79.904 > 23 47 Br 0.29215761291716 0.12555805537111 0.06163088437266 79.904 > 24 48 Br 0.29215761291716 0.12555805537111 0.56163088437266 79.904 > 24 49 Br 0.79215761291716 0.62555805537110 0.43836911562734 79.904 > 25 50 Br 0.79215761291716 0.62555805537110 0.93836911562734 79.904 > 25 51 Br 0.87444194462890 0.29215761291716 0.43836911562734 79.904 > 26 52 Br 0.87444194462890 0.29215761291716 0.93836911562734 79.904 > 26 53 Br 0.12555805537111 0.70784238708284 0.43836911562734 79.904 > 27 54 Br 0.12555805537111 0.70784238708284 0.93836911562734 79.904 > 27 55 Br 0.20784238708284 0.37444194462890 0.43836911562734 79.904 > 28 56 Br 0.20784238708284 0.37444194462890 0.93836911562734 79.904 > 28 *57 Pb 0.00000000000000 0.50000000000000 0.39442759536269 207.200 > 29 58 Pb 0.00000000000000 0.50000000000000 0.89442759536269 207.200 > 29 59 Pb 0.50000000000000 0.00000000000000 0.10557240463731 207.200 > 30 60 Pb 0.50000000000000 0.00000000000000 0.60557240463731 207.200 > 30 *61 Pb 0.57171405260528 0.74286813226381 0.40707731446830 207.200 > 31 62 Pb 0.57171405260528 0.74286813226381 0.90707731446830 207.200 > 31 63 Pb 0.75713186773619 0.07171405260528 0.40707731446830 207.200 > 32 64 Pb 0.75713186773619 0.07171405260528 0.90707731446830 207.200 > 32 65 Pb 0.24286813226381 0.92828594739472 0.40707731446830 207.200 > 33 66 Pb 0.24286813226381 0.92828594739472 0.90707731446830 207.200 > 33 67 Pb 0.42828594739472 0.25713186773619 0.40707731446830 207.200 > 34 68 Pb 0.42828594739472 0.25713186773619 0.90707731446830 207.200 > 34 69 Pb 0.92828594739472 0.75713186773619 0.09292268553170 207.200 > 35 70 Pb 0.92828594739472 0.75713186773619 0.59292268553170 207.200 > 35 71 Pb 0.74286813226381 0.42828594739472 0.09292268553170 207.200 > 36 72 Pb 0.74286813226381 0.42828594739472 0.59292268553170 207.200 > 36 73 Pb 0.25713186773619 0.57171405260528 0.09292268553170 207.200 > 37 74 Pb 0.25713186773619 0.57171405260528 0.59292268553170 207.200 > 37 75 Pb 0.07171405260528 0.24286813226381 0.09292268553170 207.200 > 38 76 Pb 0.07171405260528 0.24286813226381 0.59292268553170 207.200 > 38 *77 Pb 0.35870006978004 0.55204757625838 0.32328409688498 207.200 > 39 78 Pb 0.35870006978004 0.55204757625838 0.82328409688498 207.200 > 39 79 Pb 0.94795242374162 0.85870006978004 0.32328409688498 207.200 > 40 80 Pb 0.94795242374162 0.85870006978004 0.82328409688498 207.200 > 40 81 Pb 0.05204757625838 0.14129993021996 0.32328409688498 207.200 > 41 82 Pb 0.05204757625838 0.14129993021996 0.82328409688498 207.200 > 41 83 Pb 0.64129993021996 0.44795242374162 0.32328409688498 207.200 > 42 84 Pb 0.64129993021996 0.44795242374162 0.82328409688498 207.200 > 42 85 Pb 0.14129993021996 0.94795242374162 0.17671590311502 207.200 > 43 86 Pb 0.14129993021996 0.94795242374162 0.67671590311502 207.200 > 43 87 Pb 0.55204757625838 0.64129993021996 0.17671590311502 207.200 > 44 88 Pb 0.55204757625838 0.64129993021996 0.67671590311502 207.200 > 44 89 Pb 0.44795242374162 0.35870006978004 0.17671590311502 207.200 > 45 90 Pb 0.44795242374162 0.35870006978004 0.67671590311502 207.200 > 45 91 Pb 0.85870006978004 0.05204757625838 0.17671590311502 207.200 > 46 92 Pb 0.85870006978004 0.05204757625838 0.67671590311502 207.200 > 46 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2088865 -0.0000015 0.0000000 0.0000015 6.2088865 0.0000000 0.0000000 0.0000000 5.7441701 -------------------------- Born effective charges -------------------------- 1 O -2.4159344 0.0095392 -0.3373523 0.0571015 -3.0994264 -0.6524752 -0.0229718 -0.5206008 -3.1353210 2 O -3.0994264 -0.0571015 0.6524752 -0.0095392 -2.4159344 -0.3373523 0.5206008 -0.0229718 -3.1353210 3 O -3.0994264 -0.0571015 -0.6524752 -0.0095392 -2.4159344 0.3373523 -0.5206008 0.0229718 -3.1353210 4 O -2.4159344 0.0095392 0.3373523 0.0571015 -3.0994264 0.6524752 0.0229718 0.5206008 -3.1353210 5 O -2.4159344 0.0095392 -0.3373523 0.0571015 -3.0994264 -0.6524752 -0.0229718 -0.5206008 -3.1353210 6 O -3.0994264 -0.0571015 0.6524752 -0.0095392 -2.4159344 -0.3373523 0.5206008 -0.0229718 -3.1353210 7 O -3.0994264 -0.0571015 -0.6524752 -0.0095392 -2.4159344 0.3373523 -0.5206008 0.0229718 -3.1353210 8 O -2.4159344 0.0095392 0.3373523 0.0571015 -3.0994264 0.6524752 0.0229718 0.5206008 -3.1353210 9 Br -1.8051663 0.0752606 0.0000000 -0.0752606 -1.8051663 0.0000000 -0.0000000 0.0000000 -1.6497731 10 Br -1.8051663 0.0752606 0.0000000 -0.0752606 -1.8051663 0.0000000 -0.0000000 0.0000000 -1.6497731 11 Br -1.8549550 -0.7317220 -0.2484046 -0.8137129 -1.9378438 -0.1043291 -0.2787649 -0.1891673 -1.5067604 12 Br -1.9378438 0.8137129 0.1043291 0.7317220 -1.8549550 -0.2484046 0.1891673 -0.2787649 -1.5067604 13 Br -1.9378438 0.8137129 -0.1043291 0.7317220 -1.8549550 0.2484046 -0.1891673 0.2787649 -1.5067604 14 Br -1.8549550 -0.7317220 0.2484046 -0.8137129 -1.9378438 0.1043291 0.2787649 0.1891673 -1.5067604 15 Br -1.8549550 -0.7317220 -0.2484046 -0.8137129 -1.9378438 -0.1043291 -0.2787649 -0.1891673 -1.5067604 16 Br -1.9378438 0.8137129 0.1043291 0.7317220 -1.8549550 -0.2484046 0.1891673 -0.2787649 -1.5067604 17 Br -1.9378438 0.8137129 -0.1043291 0.7317220 -1.8549550 0.2484046 -0.1891673 0.2787649 -1.5067604 18 Br -1.8549550 -0.7317220 0.2484046 -0.8137129 -1.9378438 0.1043291 0.2787649 0.1891673 -1.5067604 19 Br -1.7806563 -0.1189017 0.0000000 0.1189017 -1.7806563 0.0000000 -0.0000000 0.0000000 -2.7460174 20 Br -1.7806563 -0.1189017 0.0000000 0.1189017 -1.7806563 0.0000000 -0.0000000 0.0000000 -2.7460174 21 Br -2.7246777 0.6773498 -0.0097985 0.7021349 -1.7706166 -0.1545469 -0.3634750 -0.0122137 -1.3143979 22 Br -1.7706166 -0.7021349 0.1545469 -0.6773498 -2.7246777 -0.0097985 0.0122137 -0.3634750 -1.3143979 23 Br -1.7706166 -0.7021349 -0.1545469 -0.6773498 -2.7246777 0.0097985 -0.0122137 0.3634750 -1.3143979 24 Br -2.7246777 0.6773498 0.0097985 0.7021349 -1.7706166 0.1545469 0.3634750 0.0122137 -1.3143979 25 Br -2.7246777 0.6773498 -0.0097985 0.7021349 -1.7706166 -0.1545469 -0.3634750 -0.0122137 -1.3143979 26 Br -1.7706166 -0.7021349 0.1545469 -0.6773498 -2.7246777 -0.0097985 0.0122137 -0.3634750 -1.3143979 27 Br -1.7706166 -0.7021349 -0.1545469 -0.6773498 -2.7246777 0.0097985 -0.0122137 0.3634750 -1.3143979 28 Br -2.7246777 0.6773498 0.0097985 0.7021349 -1.7706166 0.1545469 0.3634750 0.0122137 -1.3143979 29 Pb 3.8599643 -0.1166924 0.0000000 0.1166924 3.8599643 0.0000000 -0.0000000 0.0000000 2.7621022 30 Pb 3.8599643 -0.1166924 0.0000000 0.1166924 3.8599643 0.0000000 -0.0000000 0.0000000 2.7621022 31 Pb 3.2715203 0.0489326 0.3248676 -0.0247530 4.1829625 0.2864268 0.2697247 0.4896313 3.2623197 32 Pb 4.1829625 0.0247530 -0.2864268 -0.0489326 3.2715203 0.3248676 -0.4896313 0.2697247 3.2623197 33 Pb 4.1829625 0.0247530 0.2864268 -0.0489326 3.2715203 -0.3248676 0.4896313 -0.2697247 3.2623197 34 Pb 3.2715203 0.0489326 -0.3248676 -0.0247530 4.1829625 -0.2864268 -0.2697247 -0.4896313 3.2623197 35 Pb 3.2715203 0.0489326 0.3248676 -0.0247530 4.1829625 0.2864268 0.2697247 0.4896313 3.2623197 36 Pb 4.1829625 0.0247530 -0.2864268 -0.0489326 3.2715203 0.3248676 -0.4896313 0.2697247 3.2623197 37 Pb 4.1829625 0.0247530 0.2864268 -0.0489326 3.2715203 -0.3248676 0.4896313 -0.2697247 3.2623197 38 Pb 3.2715203 0.0489326 -0.3248676 -0.0247530 4.1829625 -0.2864268 -0.2697247 -0.4896313 3.2623197 39 Pb 3.0120124 -0.0894925 -0.1211382 -0.0863300 3.1998878 -0.2043437 -0.1122052 0.0083905 3.1025816 40 Pb 3.1998878 0.0863300 0.2043437 0.0894925 3.0120124 -0.1211382 -0.0083905 -0.1122052 3.1025816 41 Pb 3.1998878 0.0863300 -0.2043437 0.0894925 3.0120124 0.1211382 0.0083905 0.1122052 3.1025816 42 Pb 3.0120124 -0.0894925 0.1211382 -0.0863300 3.1998878 0.2043437 0.1122052 -0.0083905 3.1025816 43 Pb 3.0120124 -0.0894925 -0.1211382 -0.0863300 3.1998878 -0.2043437 -0.1122052 0.0083905 3.1025816 44 Pb 3.1998878 0.0863300 0.2043437 0.0894925 3.0120124 -0.1211382 -0.0083905 -0.1122052 3.1025816 45 Pb 3.1998878 0.0863300 -0.2043437 0.0894925 3.0120124 0.1211382 0.0083905 0.1122052 3.1025816 46 Pb 3.0120124 -0.0894925 0.1211382 -0.0863300 3.1998878 0.2043437 0.1122052 -0.0083905 3.1025816 ---------------------------------------------------------------------------- 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: 276/276 Permutation basis: 19182/19182 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2456 Number of blocks in projector: 2456 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 1040 Use submatrix version of eigh solver. (1) Block: 500 / 1040 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 1040 / 1040 (2) Block: 250 / 540 (2) 232 eigenvectors found. (2) Block: 540 / 540 (2) 270 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 520 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 584 Use submatrix version of eigh solver. (1) Block: 584 / 584 (2) Block: 250 / 584 (2) 237 eigenvectors found. (2) Block: 500 / 584 (2) 240 eigenvectors found. (2) Block: 584 / 584 (2) 71 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 571 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 532 Use submatrix version of eigh solver. (1) Block: 532 / 532 (2) Block: 250 / 532 (2) 238 eigenvectors found. (2) Block: 532 / 532 (2) 271 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 520 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 4 --- Block_size: 300 Use standard eigh solver. Tree of FC basis block matrices: - (2456, 2403), data: False |-- (300, 292), data: True |-- (532, 520), data: False |-- (532, 520), data: False |-- (532, 11), data: (532, 23) @ (23, 11) |-- (282, 271), data: True |-- (250, 238), data: True |-- (584, 571), data: False |-- (584, 571), data: False |-- (584, 23), data: (584, 36) @ (36, 23) |-- (84, 71), data: True |-- (250, 240), data: True |-- (250, 237), data: True |-- (1040, 1020), data: False |-- (1040, 20), data: (1040, 40) @ (40, 20) |-- (540, 520), data: False |-- (540, 18), data: (540, 38) @ (38, 18) |-- (290, 270), data: True |-- (250, 232), data: True |-- (500, 480), data: False |-- (500, 20), data: (500, 40) @ (40, 20) |-- (250, 230), data: True |-- (250, 230), data: True ----- Solver_atoms: 1 -- 92 / 92 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 720 - Time: 0.723 Solver_block: 200 / 720 - Time: 0.640 Solver_block: 300 / 720 - Time: 0.641 Solver_block: 400 / 720 - Time: 0.634 Solver_block: 500 / 720 - Time: 0.635 Solver_block: 600 / 720 - Time: 0.635 Solver_block: 700 / 720 - Time: 0.634 Solver_block: 720 / 720 - Time: 0.225 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.848 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 276/276 Permutation basis: 19182/19182 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2456 Number of blocks in projector: 2456 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 1040 Use submatrix version of eigh solver. (1) Block: 500 / 1040 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 1040 / 1040 (2) Block: 250 / 540 (2) 232 eigenvectors found. (2) Block: 540 / 540 (2) 270 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 520 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 584 Use submatrix version of eigh solver. (1) Block: 584 / 584 (2) Block: 250 / 584 (2) 237 eigenvectors found. (2) Block: 500 / 584 (2) 240 eigenvectors found. (2) Block: 584 / 584 (2) 71 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 571 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 532 Use submatrix version of eigh solver. (1) Block: 532 / 532 (2) Block: 250 / 532 (2) 238 eigenvectors found. (2) Block: 532 / 532 (2) 271 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 520 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 4 --- Block_size: 300 Use standard eigh solver. Tree of FC basis block matrices: - (2456, 2403), data: False |-- (300, 292), data: True |-- (532, 520), data: False |-- (532, 520), data: False |-- (532, 11), data: (532, 23) @ (23, 11) |-- (282, 271), data: True |-- (250, 238), data: True |-- (584, 571), data: False |-- (584, 571), data: False |-- (584, 23), data: (584, 36) @ (36, 23) |-- (84, 71), data: True |-- (250, 240), data: True |-- (250, 237), data: True |-- (1040, 1020), data: False |-- (1040, 20), data: (1040, 40) @ (40, 20) |-- (540, 520), data: False |-- (540, 18), data: (540, 38) @ (38, 18) |-- (290, 270), data: True |-- (250, 232), data: True |-- (500, 480), data: False |-- (500, 20), data: (500, 40) @ (40, 20) |-- (250, 230), data: True |-- (250, 230), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:44:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:44:23]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/n (85) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.220866610000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.220866610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.301603000000000 Atomic positions (fractional): 1 O 0.54340621909689 0.61027829536970 0.62706057583218 15.999 2 O 0.88972170463030 0.04340621909689 0.62706057583218 15.999 3 O 0.11027829536970 0.95659378090311 0.62706057583218 15.999 4 O 0.45659378090311 0.38972170463030 0.62706057583218 15.999 5 O 0.95659378090311 0.88972170463030 0.37293942416782 15.999 6 O 0.61027829536970 0.45659378090311 0.37293942416782 15.999 7 O 0.38972170463030 0.54340621909689 0.37293942416782 15.999 8 O 0.04340621909689 0.11027829536970 0.37293942416782 15.999 9 Br 0.00000000000000 0.50000000000000 0.12245025202525 79.904 10 Br 0.50000000000000 0.00000000000000 0.87754974797475 79.904 11 Br 0.18625057565419 0.37902786734231 0.41468122396765 79.904 12 Br 0.12097213265768 0.68625057565419 0.41468122396765 79.904 13 Br 0.87902786734231 0.31374942434581 0.41468122396765 79.904 14 Br 0.81374942434581 0.62097213265769 0.41468122396765 79.904 15 Br 0.31374942434581 0.12097213265768 0.58531877603235 79.904 16 Br 0.37902786734231 0.81374942434581 0.58531877603235 79.904 17 Br 0.62097213265769 0.18625057565419 0.58531877603235 79.904 18 Br 0.68625057565419 0.87902786734231 0.58531877603235 79.904 19 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 20 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 21 Br 0.70784238708284 0.87444194462890 0.12326176874532 79.904 22 Br 0.62555805537110 0.20784238708284 0.12326176874532 79.904 23 Br 0.37444194462890 0.79215761291716 0.12326176874532 79.904 24 Br 0.29215761291716 0.12555805537111 0.12326176874532 79.904 25 Br 0.79215761291716 0.62555805537110 0.87673823125468 79.904 26 Br 0.87444194462890 0.29215761291716 0.87673823125468 79.904 27 Br 0.12555805537111 0.70784238708284 0.87673823125468 79.904 28 Br 0.20784238708284 0.37444194462890 0.87673823125468 79.904 29 Pb 0.00000000000000 0.50000000000000 0.78885519072538 207.200 30 Pb 0.50000000000000 0.00000000000000 0.21114480927462 207.200 31 Pb 0.57171405260528 0.74286813226381 0.81415462893661 207.200 32 Pb 0.75713186773619 0.07171405260528 0.81415462893661 207.200 33 Pb 0.24286813226381 0.92828594739472 0.81415462893661 207.200 34 Pb 0.42828594739472 0.25713186773619 0.81415462893661 207.200 35 Pb 0.92828594739472 0.75713186773619 0.18584537106339 207.200 36 Pb 0.74286813226381 0.42828594739472 0.18584537106339 207.200 37 Pb 0.25713186773619 0.57171405260528 0.18584537106339 207.200 38 Pb 0.07171405260528 0.24286813226381 0.18584537106339 207.200 39 Pb 0.35870006978004 0.55204757625838 0.64656819376997 207.200 40 Pb 0.94795242374162 0.85870006978004 0.64656819376997 207.200 41 Pb 0.05204757625838 0.14129993021996 0.64656819376997 207.200 42 Pb 0.64129993021996 0.44795242374162 0.64656819376997 207.200 43 Pb 0.14129993021996 0.94795242374162 0.35343180623003 207.200 44 Pb 0.55204757625838 0.64129993021996 0.35343180623003 207.200 45 Pb 0.44795242374162 0.35870006978004 0.35343180623003 207.200 46 Pb 0.85870006978004 0.05204757625838 0.35343180623003 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.220866610000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.220866610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.603206000000000 Atomic positions (fractional): 1 O 0.54340621909689 0.61027829536970 0.31353028791609 15.999 > 1 2 O 0.54340621909689 0.61027829536970 0.81353028791609 15.999 > 1 3 O 0.88972170463030 0.04340621909689 0.31353028791609 15.999 > 3 4 O 0.88972170463030 0.04340621909689 0.81353028791609 15.999 > 3 5 O 0.11027829536970 0.95659378090311 0.31353028791609 15.999 > 5 6 O 0.11027829536970 0.95659378090311 0.81353028791609 15.999 > 5 7 O 0.45659378090311 0.38972170463030 0.31353028791609 15.999 > 7 8 O 0.45659378090311 0.38972170463030 0.81353028791609 15.999 > 7 9 O 0.95659378090311 0.88972170463030 0.18646971208391 15.999 > 9 10 O 0.95659378090311 0.88972170463030 0.68646971208391 15.999 > 9 11 O 0.61027829536970 0.45659378090311 0.18646971208391 15.999 > 11 12 O 0.61027829536970 0.45659378090311 0.68646971208391 15.999 > 11 13 O 0.38972170463030 0.54340621909689 0.18646971208391 15.999 > 13 14 O 0.38972170463030 0.54340621909689 0.68646971208391 15.999 > 13 15 O 0.04340621909689 0.11027829536970 0.18646971208391 15.999 > 15 16 O 0.04340621909689 0.11027829536970 0.68646971208391 15.999 > 15 17 Br 0.00000000000000 0.50000000000000 0.06122512601263 79.904 > 17 18 Br 0.00000000000000 0.50000000000000 0.56122512601262 79.904 > 17 19 Br 0.50000000000000 0.00000000000000 0.43877487398737 79.904 > 19 20 Br 0.50000000000000 0.00000000000000 0.93877487398737 79.904 > 19 21 Br 0.18625057565419 0.37902786734231 0.20734061198382 79.904 > 21 22 Br 0.18625057565419 0.37902786734231 0.70734061198382 79.904 > 21 23 Br 0.12097213265768 0.68625057565419 0.20734061198382 79.904 > 23 24 Br 0.12097213265768 0.68625057565419 0.70734061198382 79.904 > 23 25 Br 0.87902786734231 0.31374942434581 0.20734061198382 79.904 > 25 26 Br 0.87902786734231 0.31374942434581 0.70734061198382 79.904 > 25 27 Br 0.81374942434581 0.62097213265769 0.20734061198382 79.904 > 27 28 Br 0.81374942434581 0.62097213265769 0.70734061198382 79.904 > 27 29 Br 0.31374942434581 0.12097213265768 0.29265938801618 79.904 > 29 30 Br 0.31374942434581 0.12097213265768 0.79265938801618 79.904 > 29 31 Br 0.37902786734231 0.81374942434581 0.29265938801618 79.904 > 31 32 Br 0.37902786734231 0.81374942434581 0.79265938801618 79.904 > 31 33 Br 0.62097213265769 0.18625057565419 0.29265938801618 79.904 > 33 34 Br 0.62097213265769 0.18625057565419 0.79265938801618 79.904 > 33 35 Br 0.68625057565419 0.87902786734231 0.29265938801618 79.904 > 35 36 Br 0.68625057565419 0.87902786734231 0.79265938801618 79.904 > 35 37 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 37 38 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 37 39 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 39 40 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 39 41 Br 0.70784238708284 0.87444194462890 0.06163088437266 79.904 > 41 42 Br 0.70784238708284 0.87444194462890 0.56163088437266 79.904 > 41 43 Br 0.62555805537110 0.20784238708284 0.06163088437266 79.904 > 43 44 Br 0.62555805537110 0.20784238708284 0.56163088437266 79.904 > 43 45 Br 0.37444194462890 0.79215761291716 0.06163088437266 79.904 > 45 46 Br 0.37444194462890 0.79215761291716 0.56163088437266 79.904 > 45 47 Br 0.29215761291716 0.12555805537111 0.06163088437266 79.904 > 47 48 Br 0.29215761291716 0.12555805537111 0.56163088437266 79.904 > 47 49 Br 0.79215761291716 0.62555805537110 0.43836911562734 79.904 > 49 50 Br 0.79215761291716 0.62555805537110 0.93836911562734 79.904 > 49 51 Br 0.87444194462890 0.29215761291716 0.43836911562734 79.904 > 51 52 Br 0.87444194462890 0.29215761291716 0.93836911562734 79.904 > 51 53 Br 0.12555805537111 0.70784238708284 0.43836911562734 79.904 > 53 54 Br 0.12555805537111 0.70784238708284 0.93836911562734 79.904 > 53 55 Br 0.20784238708284 0.37444194462890 0.43836911562734 79.904 > 55 56 Br 0.20784238708284 0.37444194462890 0.93836911562734 79.904 > 55 57 Pb 0.00000000000000 0.50000000000000 0.39442759536269 207.200 > 57 58 Pb 0.00000000000000 0.50000000000000 0.89442759536269 207.200 > 57 59 Pb 0.50000000000000 0.00000000000000 0.10557240463731 207.200 > 59 60 Pb 0.50000000000000 0.00000000000000 0.60557240463731 207.200 > 59 61 Pb 0.57171405260528 0.74286813226381 0.40707731446830 207.200 > 61 62 Pb 0.57171405260528 0.74286813226381 0.90707731446830 207.200 > 61 63 Pb 0.75713186773619 0.07171405260528 0.40707731446830 207.200 > 63 64 Pb 0.75713186773619 0.07171405260528 0.90707731446830 207.200 > 63 65 Pb 0.24286813226381 0.92828594739472 0.40707731446830 207.200 > 65 66 Pb 0.24286813226381 0.92828594739472 0.90707731446830 207.200 > 65 67 Pb 0.42828594739472 0.25713186773619 0.40707731446830 207.200 > 67 68 Pb 0.42828594739472 0.25713186773619 0.90707731446830 207.200 > 67 69 Pb 0.92828594739472 0.75713186773619 0.09292268553170 207.200 > 69 70 Pb 0.92828594739472 0.75713186773619 0.59292268553170 207.200 > 69 71 Pb 0.74286813226381 0.42828594739472 0.09292268553170 207.200 > 71 72 Pb 0.74286813226381 0.42828594739472 0.59292268553170 207.200 > 71 73 Pb 0.25713186773619 0.57171405260528 0.09292268553170 207.200 > 73 74 Pb 0.25713186773619 0.57171405260528 0.59292268553170 207.200 > 73 75 Pb 0.07171405260528 0.24286813226381 0.09292268553170 207.200 > 75 76 Pb 0.07171405260528 0.24286813226381 0.59292268553170 207.200 > 75 77 Pb 0.35870006978004 0.55204757625838 0.32328409688498 207.200 > 77 78 Pb 0.35870006978004 0.55204757625838 0.82328409688498 207.200 > 77 79 Pb 0.94795242374162 0.85870006978004 0.32328409688498 207.200 > 79 80 Pb 0.94795242374162 0.85870006978004 0.82328409688498 207.200 > 79 81 Pb 0.05204757625838 0.14129993021996 0.32328409688498 207.200 > 81 82 Pb 0.05204757625838 0.14129993021996 0.82328409688498 207.200 > 81 83 Pb 0.64129993021996 0.44795242374162 0.32328409688498 207.200 > 83 84 Pb 0.64129993021996 0.44795242374162 0.82328409688498 207.200 > 83 85 Pb 0.14129993021996 0.94795242374162 0.17671590311502 207.200 > 85 86 Pb 0.14129993021996 0.94795242374162 0.67671590311502 207.200 > 85 87 Pb 0.55204757625838 0.64129993021996 0.17671590311502 207.200 > 87 88 Pb 0.55204757625838 0.64129993021996 0.67671590311502 207.200 > 87 89 Pb 0.44795242374162 0.35870006978004 0.17671590311502 207.200 > 89 90 Pb 0.44795242374162 0.35870006978004 0.67671590311502 207.200 > 89 91 Pb 0.85870006978004 0.05204757625838 0.17671590311502 207.200 > 91 92 Pb 0.85870006978004 0.05204757625838 0.67671590311502 207.200 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2088865 -0.0000015 0.0000000 0.0000015 6.2088865 0.0000000 0.0000000 0.0000000 5.7441701 -------------------------- Born effective charges -------------------------- 1 O -2.4159344 0.0095392 -0.3373523 0.0571015 -3.0994264 -0.6524752 -0.0229718 -0.5206008 -3.1353210 2 O -3.0994264 -0.0571015 0.6524752 -0.0095392 -2.4159344 -0.3373523 0.5206008 -0.0229718 -3.1353210 3 O -3.0994264 -0.0571015 -0.6524752 -0.0095392 -2.4159344 0.3373523 -0.5206008 0.0229718 -3.1353210 4 O -2.4159344 0.0095392 0.3373523 0.0571015 -3.0994264 0.6524752 0.0229718 0.5206008 -3.1353210 5 O -2.4159344 0.0095392 -0.3373523 0.0571015 -3.0994264 -0.6524752 -0.0229718 -0.5206008 -3.1353210 6 O -3.0994264 -0.0571015 0.6524752 -0.0095392 -2.4159344 -0.3373523 0.5206008 -0.0229718 -3.1353210 7 O -3.0994264 -0.0571015 -0.6524752 -0.0095392 -2.4159344 0.3373523 -0.5206008 0.0229718 -3.1353210 8 O -2.4159344 0.0095392 0.3373523 0.0571015 -3.0994264 0.6524752 0.0229718 0.5206008 -3.1353210 9 Br -1.8051663 0.0752606 0.0000000 -0.0752606 -1.8051663 0.0000000 -0.0000000 0.0000000 -1.6497731 10 Br -1.8051663 0.0752606 0.0000000 -0.0752606 -1.8051663 0.0000000 -0.0000000 0.0000000 -1.6497731 11 Br -1.8549550 -0.7317220 -0.2484046 -0.8137129 -1.9378438 -0.1043291 -0.2787649 -0.1891673 -1.5067604 12 Br -1.9378438 0.8137129 0.1043291 0.7317220 -1.8549550 -0.2484046 0.1891673 -0.2787649 -1.5067604 13 Br -1.9378438 0.8137129 -0.1043291 0.7317220 -1.8549550 0.2484046 -0.1891673 0.2787649 -1.5067604 14 Br -1.8549550 -0.7317220 0.2484046 -0.8137129 -1.9378438 0.1043291 0.2787649 0.1891673 -1.5067604 15 Br -1.8549550 -0.7317220 -0.2484046 -0.8137129 -1.9378438 -0.1043291 -0.2787649 -0.1891673 -1.5067604 16 Br -1.9378438 0.8137129 0.1043291 0.7317220 -1.8549550 -0.2484046 0.1891673 -0.2787649 -1.5067604 17 Br -1.9378438 0.8137129 -0.1043291 0.7317220 -1.8549550 0.2484046 -0.1891673 0.2787649 -1.5067604 18 Br -1.8549550 -0.7317220 0.2484046 -0.8137129 -1.9378438 0.1043291 0.2787649 0.1891673 -1.5067604 19 Br -1.7806563 -0.1189017 0.0000000 0.1189017 -1.7806563 0.0000000 -0.0000000 0.0000000 -2.7460174 20 Br -1.7806563 -0.1189017 0.0000000 0.1189017 -1.7806563 0.0000000 -0.0000000 0.0000000 -2.7460174 21 Br -2.7246777 0.6773498 -0.0097985 0.7021349 -1.7706166 -0.1545469 -0.3634750 -0.0122137 -1.3143979 22 Br -1.7706166 -0.7021349 0.1545469 -0.6773498 -2.7246777 -0.0097985 0.0122137 -0.3634750 -1.3143979 23 Br -1.7706166 -0.7021349 -0.1545469 -0.6773498 -2.7246777 0.0097985 -0.0122137 0.3634750 -1.3143979 24 Br -2.7246777 0.6773498 0.0097985 0.7021349 -1.7706166 0.1545469 0.3634750 0.0122137 -1.3143979 25 Br -2.7246777 0.6773498 -0.0097985 0.7021349 -1.7706166 -0.1545469 -0.3634750 -0.0122137 -1.3143979 26 Br -1.7706166 -0.7021349 0.1545469 -0.6773498 -2.7246777 -0.0097985 0.0122137 -0.3634750 -1.3143979 27 Br -1.7706166 -0.7021349 -0.1545469 -0.6773498 -2.7246777 0.0097985 -0.0122137 0.3634750 -1.3143979 28 Br -2.7246777 0.6773498 0.0097985 0.7021349 -1.7706166 0.1545469 0.3634750 0.0122137 -1.3143979 29 Pb 3.8599643 -0.1166924 0.0000000 0.1166924 3.8599643 0.0000000 -0.0000000 0.0000000 2.7621022 30 Pb 3.8599643 -0.1166924 0.0000000 0.1166924 3.8599643 0.0000000 -0.0000000 0.0000000 2.7621022 31 Pb 3.2715203 0.0489326 0.3248676 -0.0247530 4.1829625 0.2864268 0.2697247 0.4896313 3.2623197 32 Pb 4.1829625 0.0247530 -0.2864268 -0.0489326 3.2715203 0.3248676 -0.4896313 0.2697247 3.2623197 33 Pb 4.1829625 0.0247530 0.2864268 -0.0489326 3.2715203 -0.3248676 0.4896313 -0.2697247 3.2623197 34 Pb 3.2715203 0.0489326 -0.3248676 -0.0247530 4.1829625 -0.2864268 -0.2697247 -0.4896313 3.2623197 35 Pb 3.2715203 0.0489326 0.3248676 -0.0247530 4.1829625 0.2864268 0.2697247 0.4896313 3.2623197 36 Pb 4.1829625 0.0247530 -0.2864268 -0.0489326 3.2715203 0.3248676 -0.4896313 0.2697247 3.2623197 37 Pb 4.1829625 0.0247530 0.2864268 -0.0489326 3.2715203 -0.3248676 0.4896313 -0.2697247 3.2623197 38 Pb 3.2715203 0.0489326 -0.3248676 -0.0247530 4.1829625 -0.2864268 -0.2697247 -0.4896313 3.2623197 39 Pb 3.0120124 -0.0894925 -0.1211382 -0.0863300 3.1998878 -0.2043437 -0.1122052 0.0083905 3.1025816 40 Pb 3.1998878 0.0863300 0.2043437 0.0894925 3.0120124 -0.1211382 -0.0083905 -0.1122052 3.1025816 41 Pb 3.1998878 0.0863300 -0.2043437 0.0894925 3.0120124 0.1211382 0.0083905 0.1122052 3.1025816 42 Pb 3.0120124 -0.0894925 0.1211382 -0.0863300 3.1998878 0.2043437 0.1122052 -0.0083905 3.1025816 43 Pb 3.0120124 -0.0894925 -0.1211382 -0.0863300 3.1998878 -0.2043437 -0.1122052 0.0083905 3.1025816 44 Pb 3.1998878 0.0863300 0.2043437 0.0894925 3.0120124 -0.1211382 -0.0083905 -0.1122052 3.1025816 45 Pb 3.1998878 0.0863300 -0.2043437 0.0894925 3.0120124 0.1211382 0.0083905 0.1122052 3.1025816 46 Pb 3.0120124 -0.0894925 0.1211382 -0.0863300 3.1998878 0.2043437 0.1122052 -0.0083905 3.1025816 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, 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[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, 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[ 77, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:44:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:44:51]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/n (85) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.220866610000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.220866610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.301603000000000 Atomic positions (fractional): 1 O 0.54340621909689 0.61027829536970 0.62706057583218 15.999 2 O 0.88972170463030 0.04340621909689 0.62706057583218 15.999 3 O 0.11027829536970 0.95659378090311 0.62706057583218 15.999 4 O 0.45659378090311 0.38972170463030 0.62706057583218 15.999 5 O 0.95659378090311 0.88972170463030 0.37293942416782 15.999 6 O 0.61027829536970 0.45659378090311 0.37293942416782 15.999 7 O 0.38972170463030 0.54340621909689 0.37293942416782 15.999 8 O 0.04340621909689 0.11027829536970 0.37293942416782 15.999 9 Br 0.00000000000000 0.50000000000000 0.12245025202525 79.904 10 Br 0.50000000000000 0.00000000000000 0.87754974797475 79.904 11 Br 0.18625057565419 0.37902786734231 0.41468122396765 79.904 12 Br 0.12097213265768 0.68625057565419 0.41468122396765 79.904 13 Br 0.87902786734231 0.31374942434581 0.41468122396765 79.904 14 Br 0.81374942434581 0.62097213265769 0.41468122396765 79.904 15 Br 0.31374942434581 0.12097213265768 0.58531877603235 79.904 16 Br 0.37902786734231 0.81374942434581 0.58531877603235 79.904 17 Br 0.62097213265769 0.18625057565419 0.58531877603235 79.904 18 Br 0.68625057565419 0.87902786734231 0.58531877603235 79.904 19 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 20 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 21 Br 0.70784238708284 0.87444194462890 0.12326176874532 79.904 22 Br 0.62555805537110 0.20784238708284 0.12326176874532 79.904 23 Br 0.37444194462890 0.79215761291716 0.12326176874532 79.904 24 Br 0.29215761291716 0.12555805537111 0.12326176874532 79.904 25 Br 0.79215761291716 0.62555805537110 0.87673823125468 79.904 26 Br 0.87444194462890 0.29215761291716 0.87673823125468 79.904 27 Br 0.12555805537111 0.70784238708284 0.87673823125468 79.904 28 Br 0.20784238708284 0.37444194462890 0.87673823125468 79.904 29 Pb 0.00000000000000 0.50000000000000 0.78885519072538 207.200 30 Pb 0.50000000000000 0.00000000000000 0.21114480927462 207.200 31 Pb 0.57171405260528 0.74286813226381 0.81415462893661 207.200 32 Pb 0.75713186773619 0.07171405260528 0.81415462893661 207.200 33 Pb 0.24286813226381 0.92828594739472 0.81415462893661 207.200 34 Pb 0.42828594739472 0.25713186773619 0.81415462893661 207.200 35 Pb 0.92828594739472 0.75713186773619 0.18584537106339 207.200 36 Pb 0.74286813226381 0.42828594739472 0.18584537106339 207.200 37 Pb 0.25713186773619 0.57171405260528 0.18584537106339 207.200 38 Pb 0.07171405260528 0.24286813226381 0.18584537106339 207.200 39 Pb 0.35870006978004 0.55204757625838 0.64656819376997 207.200 40 Pb 0.94795242374162 0.85870006978004 0.64656819376997 207.200 41 Pb 0.05204757625838 0.14129993021996 0.64656819376997 207.200 42 Pb 0.64129993021996 0.44795242374162 0.64656819376997 207.200 43 Pb 0.14129993021996 0.94795242374162 0.35343180623003 207.200 44 Pb 0.55204757625838 0.64129993021996 0.35343180623003 207.200 45 Pb 0.44795242374162 0.35870006978004 0.35343180623003 207.200 46 Pb 0.85870006978004 0.05204757625838 0.35343180623003 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.220866610000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.220866610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.603206000000000 Atomic positions (fractional): 1 O 0.54340621909689 0.61027829536970 0.31353028791609 15.999 > 1 2 O 0.54340621909689 0.61027829536970 0.81353028791609 15.999 > 1 3 O 0.88972170463030 0.04340621909689 0.31353028791609 15.999 > 3 4 O 0.88972170463030 0.04340621909689 0.81353028791609 15.999 > 3 5 O 0.11027829536970 0.95659378090311 0.31353028791609 15.999 > 5 6 O 0.11027829536970 0.95659378090311 0.81353028791609 15.999 > 5 7 O 0.45659378090311 0.38972170463030 0.31353028791609 15.999 > 7 8 O 0.45659378090311 0.38972170463030 0.81353028791609 15.999 > 7 9 O 0.95659378090311 0.88972170463030 0.18646971208391 15.999 > 9 10 O 0.95659378090311 0.88972170463030 0.68646971208391 15.999 > 9 11 O 0.61027829536970 0.45659378090311 0.18646971208391 15.999 > 11 12 O 0.61027829536970 0.45659378090311 0.68646971208391 15.999 > 11 13 O 0.38972170463030 0.54340621909689 0.18646971208391 15.999 > 13 14 O 0.38972170463030 0.54340621909689 0.68646971208391 15.999 > 13 15 O 0.04340621909689 0.11027829536970 0.18646971208391 15.999 > 15 16 O 0.04340621909689 0.11027829536970 0.68646971208391 15.999 > 15 17 Br 0.00000000000000 0.50000000000000 0.06122512601263 79.904 > 17 18 Br 0.00000000000000 0.50000000000000 0.56122512601262 79.904 > 17 19 Br 0.50000000000000 0.00000000000000 0.43877487398737 79.904 > 19 20 Br 0.50000000000000 0.00000000000000 0.93877487398737 79.904 > 19 21 Br 0.18625057565419 0.37902786734231 0.20734061198382 79.904 > 21 22 Br 0.18625057565419 0.37902786734231 0.70734061198382 79.904 > 21 23 Br 0.12097213265768 0.68625057565419 0.20734061198382 79.904 > 23 24 Br 0.12097213265768 0.68625057565419 0.70734061198382 79.904 > 23 25 Br 0.87902786734231 0.31374942434581 0.20734061198382 79.904 > 25 26 Br 0.87902786734231 0.31374942434581 0.70734061198382 79.904 > 25 27 Br 0.81374942434581 0.62097213265769 0.20734061198382 79.904 > 27 28 Br 0.81374942434581 0.62097213265769 0.70734061198382 79.904 > 27 29 Br 0.31374942434581 0.12097213265768 0.29265938801618 79.904 > 29 30 Br 0.31374942434581 0.12097213265768 0.79265938801618 79.904 > 29 31 Br 0.37902786734231 0.81374942434581 0.29265938801618 79.904 > 31 32 Br 0.37902786734231 0.81374942434581 0.79265938801618 79.904 > 31 33 Br 0.62097213265769 0.18625057565419 0.29265938801618 79.904 > 33 34 Br 0.62097213265769 0.18625057565419 0.79265938801618 79.904 > 33 35 Br 0.68625057565419 0.87902786734231 0.29265938801618 79.904 > 35 36 Br 0.68625057565419 0.87902786734231 0.79265938801618 79.904 > 35 37 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 37 38 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 37 39 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 39 40 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 39 41 Br 0.70784238708284 0.87444194462890 0.06163088437266 79.904 > 41 42 Br 0.70784238708284 0.87444194462890 0.56163088437266 79.904 > 41 43 Br 0.62555805537110 0.20784238708284 0.06163088437266 79.904 > 43 44 Br 0.62555805537110 0.20784238708284 0.56163088437266 79.904 > 43 45 Br 0.37444194462890 0.79215761291716 0.06163088437266 79.904 > 45 46 Br 0.37444194462890 0.79215761291716 0.56163088437266 79.904 > 45 47 Br 0.29215761291716 0.12555805537111 0.06163088437266 79.904 > 47 48 Br 0.29215761291716 0.12555805537111 0.56163088437266 79.904 > 47 49 Br 0.79215761291716 0.62555805537110 0.43836911562734 79.904 > 49 50 Br 0.79215761291716 0.62555805537110 0.93836911562734 79.904 > 49 51 Br 0.87444194462890 0.29215761291716 0.43836911562734 79.904 > 51 52 Br 0.87444194462890 0.29215761291716 0.93836911562734 79.904 > 51 53 Br 0.12555805537111 0.70784238708284 0.43836911562734 79.904 > 53 54 Br 0.12555805537111 0.70784238708284 0.93836911562734 79.904 > 53 55 Br 0.20784238708284 0.37444194462890 0.43836911562734 79.904 > 55 56 Br 0.20784238708284 0.37444194462890 0.93836911562734 79.904 > 55 57 Pb 0.00000000000000 0.50000000000000 0.39442759536269 207.200 > 57 58 Pb 0.00000000000000 0.50000000000000 0.89442759536269 207.200 > 57 59 Pb 0.50000000000000 0.00000000000000 0.10557240463731 207.200 > 59 60 Pb 0.50000000000000 0.00000000000000 0.60557240463731 207.200 > 59 61 Pb 0.57171405260528 0.74286813226381 0.40707731446830 207.200 > 61 62 Pb 0.57171405260528 0.74286813226381 0.90707731446830 207.200 > 61 63 Pb 0.75713186773619 0.07171405260528 0.40707731446830 207.200 > 63 64 Pb 0.75713186773619 0.07171405260528 0.90707731446830 207.200 > 63 65 Pb 0.24286813226381 0.92828594739472 0.40707731446830 207.200 > 65 66 Pb 0.24286813226381 0.92828594739472 0.90707731446830 207.200 > 65 67 Pb 0.42828594739472 0.25713186773619 0.40707731446830 207.200 > 67 68 Pb 0.42828594739472 0.25713186773619 0.90707731446830 207.200 > 67 69 Pb 0.92828594739472 0.75713186773619 0.09292268553170 207.200 > 69 70 Pb 0.92828594739472 0.75713186773619 0.59292268553170 207.200 > 69 71 Pb 0.74286813226381 0.42828594739472 0.09292268553170 207.200 > 71 72 Pb 0.74286813226381 0.42828594739472 0.59292268553170 207.200 > 71 73 Pb 0.25713186773619 0.57171405260528 0.09292268553170 207.200 > 73 74 Pb 0.25713186773619 0.57171405260528 0.59292268553170 207.200 > 73 75 Pb 0.07171405260528 0.24286813226381 0.09292268553170 207.200 > 75 76 Pb 0.07171405260528 0.24286813226381 0.59292268553170 207.200 > 75 77 Pb 0.35870006978004 0.55204757625838 0.32328409688498 207.200 > 77 78 Pb 0.35870006978004 0.55204757625838 0.82328409688498 207.200 > 77 79 Pb 0.94795242374162 0.85870006978004 0.32328409688498 207.200 > 79 80 Pb 0.94795242374162 0.85870006978004 0.82328409688498 207.200 > 79 81 Pb 0.05204757625838 0.14129993021996 0.32328409688498 207.200 > 81 82 Pb 0.05204757625838 0.14129993021996 0.82328409688498 207.200 > 81 83 Pb 0.64129993021996 0.44795242374162 0.32328409688498 207.200 > 83 84 Pb 0.64129993021996 0.44795242374162 0.82328409688498 207.200 > 83 85 Pb 0.14129993021996 0.94795242374162 0.17671590311502 207.200 > 85 86 Pb 0.14129993021996 0.94795242374162 0.67671590311502 207.200 > 85 87 Pb 0.55204757625838 0.64129993021996 0.17671590311502 207.200 > 87 88 Pb 0.55204757625838 0.64129993021996 0.67671590311502 207.200 > 87 89 Pb 0.44795242374162 0.35870006978004 0.17671590311502 207.200 > 89 90 Pb 0.44795242374162 0.35870006978004 0.67671590311502 207.200 > 89 91 Pb 0.85870006978004 0.05204757625838 0.17671590311502 207.200 > 91 92 Pb 0.85870006978004 0.05204757625838 0.67671590311502 207.200 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.2088865 -0.0000015 0.0000000 0.0000015 6.2088865 0.0000000 0.0000000 0.0000000 5.7441701 -------------------------- Born effective charges -------------------------- 1 O -2.4159344 0.0095392 -0.3373523 0.0571015 -3.0994264 -0.6524752 -0.0229718 -0.5206008 -3.1353210 2 O -3.0994264 -0.0571015 0.6524752 -0.0095392 -2.4159344 -0.3373523 0.5206008 -0.0229718 -3.1353210 3 O -3.0994264 -0.0571015 -0.6524752 -0.0095392 -2.4159344 0.3373523 -0.5206008 0.0229718 -3.1353210 4 O -2.4159344 0.0095392 0.3373523 0.0571015 -3.0994264 0.6524752 0.0229718 0.5206008 -3.1353210 5 O -2.4159344 0.0095392 -0.3373523 0.0571015 -3.0994264 -0.6524752 -0.0229718 -0.5206008 -3.1353210 6 O -3.0994264 -0.0571015 0.6524752 -0.0095392 -2.4159344 -0.3373523 0.5206008 -0.0229718 -3.1353210 7 O -3.0994264 -0.0571015 -0.6524752 -0.0095392 -2.4159344 0.3373523 -0.5206008 0.0229718 -3.1353210 8 O -2.4159344 0.0095392 0.3373523 0.0571015 -3.0994264 0.6524752 0.0229718 0.5206008 -3.1353210 9 Br -1.8051663 0.0752606 0.0000000 -0.0752606 -1.8051663 0.0000000 -0.0000000 0.0000000 -1.6497731 10 Br -1.8051663 0.0752606 0.0000000 -0.0752606 -1.8051663 0.0000000 -0.0000000 0.0000000 -1.6497731 11 Br -1.8549550 -0.7317220 -0.2484046 -0.8137129 -1.9378438 -0.1043291 -0.2787649 -0.1891673 -1.5067604 12 Br -1.9378438 0.8137129 0.1043291 0.7317220 -1.8549550 -0.2484046 0.1891673 -0.2787649 -1.5067604 13 Br -1.9378438 0.8137129 -0.1043291 0.7317220 -1.8549550 0.2484046 -0.1891673 0.2787649 -1.5067604 14 Br -1.8549550 -0.7317220 0.2484046 -0.8137129 -1.9378438 0.1043291 0.2787649 0.1891673 -1.5067604 15 Br -1.8549550 -0.7317220 -0.2484046 -0.8137129 -1.9378438 -0.1043291 -0.2787649 -0.1891673 -1.5067604 16 Br -1.9378438 0.8137129 0.1043291 0.7317220 -1.8549550 -0.2484046 0.1891673 -0.2787649 -1.5067604 17 Br -1.9378438 0.8137129 -0.1043291 0.7317220 -1.8549550 0.2484046 -0.1891673 0.2787649 -1.5067604 18 Br -1.8549550 -0.7317220 0.2484046 -0.8137129 -1.9378438 0.1043291 0.2787649 0.1891673 -1.5067604 19 Br -1.7806563 -0.1189017 0.0000000 0.1189017 -1.7806563 0.0000000 -0.0000000 0.0000000 -2.7460174 20 Br -1.7806563 -0.1189017 0.0000000 0.1189017 -1.7806563 0.0000000 -0.0000000 0.0000000 -2.7460174 21 Br -2.7246777 0.6773498 -0.0097985 0.7021349 -1.7706166 -0.1545469 -0.3634750 -0.0122137 -1.3143979 22 Br -1.7706166 -0.7021349 0.1545469 -0.6773498 -2.7246777 -0.0097985 0.0122137 -0.3634750 -1.3143979 23 Br -1.7706166 -0.7021349 -0.1545469 -0.6773498 -2.7246777 0.0097985 -0.0122137 0.3634750 -1.3143979 24 Br -2.7246777 0.6773498 0.0097985 0.7021349 -1.7706166 0.1545469 0.3634750 0.0122137 -1.3143979 25 Br -2.7246777 0.6773498 -0.0097985 0.7021349 -1.7706166 -0.1545469 -0.3634750 -0.0122137 -1.3143979 26 Br -1.7706166 -0.7021349 0.1545469 -0.6773498 -2.7246777 -0.0097985 0.0122137 -0.3634750 -1.3143979 27 Br -1.7706166 -0.7021349 -0.1545469 -0.6773498 -2.7246777 0.0097985 -0.0122137 0.3634750 -1.3143979 28 Br -2.7246777 0.6773498 0.0097985 0.7021349 -1.7706166 0.1545469 0.3634750 0.0122137 -1.3143979 29 Pb 3.8599643 -0.1166924 0.0000000 0.1166924 3.8599643 0.0000000 -0.0000000 0.0000000 2.7621022 30 Pb 3.8599643 -0.1166924 0.0000000 0.1166924 3.8599643 0.0000000 -0.0000000 0.0000000 2.7621022 31 Pb 3.2715203 0.0489326 0.3248676 -0.0247530 4.1829625 0.2864268 0.2697247 0.4896313 3.2623197 32 Pb 4.1829625 0.0247530 -0.2864268 -0.0489326 3.2715203 0.3248676 -0.4896313 0.2697247 3.2623197 33 Pb 4.1829625 0.0247530 0.2864268 -0.0489326 3.2715203 -0.3248676 0.4896313 -0.2697247 3.2623197 34 Pb 3.2715203 0.0489326 -0.3248676 -0.0247530 4.1829625 -0.2864268 -0.2697247 -0.4896313 3.2623197 35 Pb 3.2715203 0.0489326 0.3248676 -0.0247530 4.1829625 0.2864268 0.2697247 0.4896313 3.2623197 36 Pb 4.1829625 0.0247530 -0.2864268 -0.0489326 3.2715203 0.3248676 -0.4896313 0.2697247 3.2623197 37 Pb 4.1829625 0.0247530 0.2864268 -0.0489326 3.2715203 -0.3248676 0.4896313 -0.2697247 3.2623197 38 Pb 3.2715203 0.0489326 -0.3248676 -0.0247530 4.1829625 -0.2864268 -0.2697247 -0.4896313 3.2623197 39 Pb 3.0120124 -0.0894925 -0.1211382 -0.0863300 3.1998878 -0.2043437 -0.1122052 0.0083905 3.1025816 40 Pb 3.1998878 0.0863300 0.2043437 0.0894925 3.0120124 -0.1211382 -0.0083905 -0.1122052 3.1025816 41 Pb 3.1998878 0.0863300 -0.2043437 0.0894925 3.0120124 0.1211382 0.0083905 0.1122052 3.1025816 42 Pb 3.0120124 -0.0894925 0.1211382 -0.0863300 3.1998878 0.2043437 0.1122052 -0.0083905 3.1025816 43 Pb 3.0120124 -0.0894925 -0.1211382 -0.0863300 3.1998878 -0.2043437 -0.1122052 0.0083905 3.1025816 44 Pb 3.1998878 0.0863300 0.2043437 0.0894925 3.0120124 -0.1211382 -0.0083905 -0.1122052 3.1025816 45 Pb 3.1998878 0.0863300 -0.2043437 0.0894925 3.0120124 0.1211382 0.0083905 0.1122052 3.1025816 46 Pb 3.0120124 -0.0894925 0.1211382 -0.0863300 3.1998878 0.2043437 0.1122052 -0.0083905 3.1025816 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.39, Number of G-points: 315, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.518 ( 0.000 0.000 -0.000) 0.000 0.518 ( 0.000 0.000 -0.000) 0.000 0.631 ( -0.000 0.000 0.000) 0.000 0.692 ( -0.000 0.000 0.000) 0.000 0.692 ( 0.000 0.000 -0.000) 0.000 0.862 ( 0.000 0.000 -0.000) 0.000 0.917 ( -0.000 0.000 -0.000) 0.000 0.924 ( 0.000 -0.000 0.000) 0.000 0.924 ( -0.000 0.000 0.000) 0.000 0.981 ( 0.000 0.000 0.000) 0.000 1.024 ( 0.000 0.000 0.000) 0.000 1.050 ( 0.000 0.000 0.000) 0.000 1.050 ( 0.000 -0.000 0.000) 0.000 1.131 ( -0.000 0.000 -0.000) 0.000 1.131 ( 0.000 0.000 0.000) 0.000 1.172 ( 0.000 0.000 0.000) 0.000 1.205 ( -0.000 0.000 0.000) 0.000 1.222 ( -0.000 0.000 0.000) 0.000 1.222 ( 0.000 0.000 0.000) 0.000 1.263 ( 0.000 0.000 0.000) 0.000 1.263 ( 0.000 0.000 0.000) 0.000 1.265 ( 0.000 0.000 0.000) 0.000 1.313 ( 0.000 0.000 -0.000) 0.000 1.455 ( 0.000 0.000 0.000) 0.000 1.455 ( 0.000 0.000 0.000) 0.000 1.457 ( 0.000 0.000 0.000) 0.000 1.457 ( 0.000 -0.000 -0.000) 0.000 1.496 ( 0.000 0.000 0.000) 0.000 1.594 ( 0.000 0.000 -0.000) 0.000 1.616 ( 0.000 0.000 -0.000) 0.000 1.616 ( 0.000 0.000 0.000) 0.000 1.632 ( 0.000 -0.000 0.000) 0.000 1.632 ( 0.000 0.000 0.000) 0.000 1.634 ( 0.000 0.000 0.000) 0.000 1.658 ( 0.000 0.000 0.000) 0.000 1.682 ( -0.000 -0.000 0.000) 0.000 1.695 ( 0.000 -0.000 0.000) 0.000 1.695 ( -0.000 0.000 0.000) 0.000 1.733 ( 0.000 0.000 -0.000) 0.000 1.755 ( -0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.840 ( 0.000 0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 1.888 ( -0.000 0.000 0.000) 0.000 1.895 ( 0.000 0.000 0.000) 0.000 1.895 ( 0.000 0.000 0.000) 0.000 1.952 ( 0.000 0.000 0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 2.028 ( 0.000 -0.000 0.000) 0.000 2.063 ( 0.000 0.000 0.000) 0.000 2.071 ( -0.000 0.000 0.000) 0.000 2.071 ( 0.000 -0.000 0.000) 0.000 2.076 ( 0.000 0.000 0.000) 0.000 2.076 ( -0.000 0.000 0.000) 0.000 2.099 ( 0.000 0.000 0.000) 0.000 2.167 ( -0.000 0.000 -0.000) 0.000 2.225 ( -0.000 0.000 -0.000) 0.000 2.225 ( 0.000 0.000 -0.000) 0.000 2.259 ( 0.000 0.000 -0.000) 0.000 2.267 ( 0.000 0.000 -0.000) 0.000 2.267 ( 0.000 0.000 -0.000) 0.000 2.319 ( 0.000 0.000 0.000) 0.000 2.338 ( 0.000 0.000 -0.000) 0.000 2.365 ( 0.000 -0.000 0.000) 0.000 2.365 ( 0.000 0.000 0.000) 0.000 2.369 ( 0.000 0.000 -0.000) 0.000 2.395 ( 0.000 0.000 -0.000) 0.000 2.396 ( -0.000 0.000 0.000) 0.000 2.396 ( 0.000 0.000 -0.000) 0.000 2.396 ( 0.000 0.000 0.000) 0.000 2.422 ( 0.000 0.000 0.000) 0.000 2.448 ( 0.000 0.000 -0.000) 0.000 2.448 ( 0.000 0.000 0.000) 0.000 2.457 ( 0.000 -0.000 0.000) 0.000 2.500 ( -0.000 0.000 0.000) 0.000 2.508 ( -0.000 0.000 0.000) 0.000 2.543 ( 0.000 0.000 0.000) 0.000 2.543 ( 0.000 0.000 0.000) 0.000 2.566 ( 0.000 0.000 0.000) 0.000 2.687 ( 0.000 -0.000 0.000) 0.000 2.792 ( -0.000 0.000 -0.000) 0.000 2.828 ( -0.000 0.000 0.000) 0.000 2.828 ( 0.000 0.000 0.000) 0.000 2.853 ( 0.000 0.000 -0.000) 0.000 2.889 ( 0.000 0.000 0.000) 0.000 3.098 ( 0.000 0.000 0.000) 0.000 3.254 ( 0.000 0.000 0.000) 0.000 3.254 ( 0.000 0.000 0.000) 0.000 3.283 ( 0.000 0.000 0.000) 0.000 3.398 ( -0.000 0.000 0.000) 0.000 3.398 ( 0.000 0.000 0.000) 0.000 3.406 ( -0.000 0.000 -0.000) 0.000 3.457 ( 0.000 -0.000 0.000) 0.000 3.505 ( 0.000 0.000 -0.000) 0.000 3.612 ( -0.000 0.000 -0.000) 0.000 3.631 ( 0.000 0.000 -0.000) 0.000 3.631 ( -0.000 0.000 0.000) 0.000 3.633 ( -0.000 -0.000 0.000) 0.000 3.633 ( -0.000 0.000 0.000) 0.000 3.834 ( 0.000 0.000 0.000) 0.000 3.834 ( -0.000 0.000 -0.000) 0.000 3.848 ( -0.000 0.000 0.000) 0.000 3.863 ( 0.000 -0.000 0.000) 0.000 3.863 ( -0.000 -0.000 0.000) 0.000 3.867 ( 0.000 0.000 -0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 4.149 ( 0.000 -0.000 -0.000) 0.000 4.373 ( 0.000 0.000 0.000) 0.000 4.485 ( 0.000 0.000 -0.000) 0.000 4.962 ( 0.000 0.000 0.000) 0.000 4.994 ( 0.000 0.000 0.000) 0.000 8.692 ( 0.000 0.000 0.000) 0.000 8.711 ( 0.000 0.000 -0.000) 0.000 8.798 ( -0.000 0.000 -0.000) 0.000 8.798 ( -0.000 0.000 0.000) 0.000 8.824 ( 0.000 0.000 -0.000) 0.000 8.824 ( 0.000 0.000 0.000) 0.000 9.476 ( -0.000 0.000 -0.000) 0.000 9.521 ( 0.000 0.000 0.000) 0.000 10.500 ( 0.000 0.000 0.000) 0.000 10.538 ( 0.000 0.000 0.000) 0.000 10.678 ( -0.000 0.000 0.000) 0.000 10.678 ( 0.000 -0.000 0.000) 0.000 11.152 ( 0.000 -0.000 0.000) 0.000 11.152 ( 0.000 0.000 -0.000) 0.000 11.393 ( 0.000 0.000 -0.000) 0.000 11.460 ( -0.000 0.000 0.000) 0.000 12.207 ( -0.000 0.000 -0.000) 0.000 12.531 ( 0.000 0.000 -0.000) 0.000 12.685 ( 0.000 -0.000 0.000) 0.000 12.685 ( -0.000 0.000 -0.000) 0.000 12.765 ( 0.000 0.000 0.000) 0.000 12.765 ( 0.000 0.000 0.000) 0.000 14.399 ( 0.000 0.000 0.000) 0.000 14.458 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.130 ( 9.407 -0.378 0.000) 9.415 0.295 ( 13.598 6.696 0.000) 15.157 0.433 ( 17.673 -3.751 0.000) 18.067 0.541 ( -5.738 0.494 0.000) 5.759 0.561 ( 3.567 2.464 0.000) 4.336 0.612 ( 6.367 -1.932 0.000) 6.653 0.687 ( -0.840 -3.309 0.000) 3.414 0.747 ( 2.998 1.884 0.000) 3.541 0.772 ( -5.832 -2.373 0.000) 6.296 0.852 ( -5.668 2.258 0.000) 6.101 0.909 ( 0.073 -0.522 0.000) 0.527 0.919 ( -0.782 1.552 0.000) 1.738 0.983 ( -3.802 -1.334 0.000) 4.030 1.005 ( -2.446 2.342 0.000) 3.386 1.010 ( 1.138 -2.468 0.000) 2.718 1.081 ( -5.104 -0.047 0.000) 5.104 1.101 ( 0.872 0.472 0.000) 0.991 1.149 ( 0.016 -1.213 0.000) 1.213 1.167 ( -1.201 1.208 0.000) 1.704 1.169 ( -0.001 -1.608 0.000) 1.608 1.228 ( 1.313 1.653 0.000) 2.111 1.237 ( -1.461 0.856 0.000) 1.694 1.275 ( -3.444 2.598 0.000) 4.314 1.289 ( 0.776 -0.631 0.000) 1.000 1.311 ( 2.798 1.662 0.000) 3.255 1.336 ( -1.377 -2.491 0.000) 2.846 1.391 ( -4.252 0.042 0.000) 4.252 1.424 ( -2.191 -2.264 0.000) 3.150 1.446 ( -0.311 1.776 0.000) 1.803 1.466 ( 0.116 -0.093 0.000) 0.148 1.488 ( -0.399 -2.262 0.000) 2.297 1.560 ( 0.270 -1.646 0.000) 1.668 1.589 ( -2.813 1.504 0.000) 3.190 1.604 ( -3.549 -0.108 0.000) 3.550 1.639 ( 1.992 0.851 0.000) 2.166 1.665 ( 1.346 2.937 0.000) 3.230 1.680 ( 1.779 1.106 0.000) 2.094 1.683 ( 2.471 1.032 0.000) 2.678 1.725 ( 1.288 3.668 0.000) 3.888 1.725 ( 1.328 -1.229 0.000) 1.810 1.747 ( 0.676 -4.558 0.000) 4.608 1.755 ( -1.831 -0.796 0.000) 1.997 1.763 ( 0.380 -0.490 0.000) 0.620 1.831 ( -1.324 -1.172 0.000) 1.768 1.851 ( -2.329 0.772 0.000) 2.454 1.851 ( 1.730 -0.472 0.000) 1.793 1.899 ( -0.463 0.854 0.000) 0.971 1.923 ( 2.261 -0.061 0.000) 2.262 1.941 ( -3.469 -2.987 0.000) 4.578 1.989 ( 0.142 2.870 0.000) 2.873 2.017 ( 0.386 -2.461 0.000) 2.491 2.054 ( 0.280 0.005 0.000) 0.280 2.061 ( 1.305 -1.716 0.000) 2.156 2.074 ( -0.069 3.896 0.000) 3.896 2.080 ( 0.780 0.083 0.000) 0.784 2.099 ( 1.701 -1.818 0.000) 2.490 2.122 ( 0.751 -1.633 0.000) 1.797 2.159 ( -0.027 -1.417 0.000) 1.417 2.185 ( -2.002 2.295 0.000) 3.046 2.210 ( -3.909 2.751 0.000) 4.780 2.233 ( -0.394 -1.412 0.000) 1.466 2.250 ( -0.966 -1.040 0.000) 1.419 2.254 ( -2.280 -1.953 0.000) 3.003 2.279 ( -2.469 0.017 0.000) 2.470 2.302 ( 1.660 0.431 0.000) 1.715 2.334 ( -0.572 6.232 0.000) 6.259 2.342 ( 0.190 -1.430 0.000) 1.443 2.347 ( 0.603 0.171 0.000) 0.627 2.379 ( 0.708 0.939 0.000) 1.176 2.388 ( -1.346 -0.919 0.000) 1.630 2.397 ( 1.859 0.698 0.000) 1.985 2.409 ( 0.401 -1.289 0.000) 1.350 2.420 ( 0.807 -2.970 0.000) 3.078 2.427 ( 2.356 -1.080 0.000) 2.592 2.480 ( -1.795 0.982 0.000) 2.046 2.497 ( 1.684 3.489 0.000) 3.874 2.522 ( -0.404 -0.477 0.000) 0.625 2.545 ( 3.053 0.878 0.000) 3.177 2.553 ( -1.171 0.004 0.000) 1.171 2.561 ( 5.672 -1.830 0.000) 5.960 2.624 ( 5.175 0.250 0.000) 5.181 2.689 ( -0.161 -0.155 0.000) 0.223 2.774 ( -1.522 0.377 0.000) 1.568 2.812 ( -1.747 -2.572 0.000) 3.109 2.826 ( -0.557 4.843 0.000) 4.875 2.849 ( -0.276 -5.365 0.000) 5.372 2.898 ( 1.176 -2.837 0.000) 3.071 2.955 ( -0.258 5.487 0.000) 5.493 3.121 ( 2.413 0.447 0.000) 2.454 3.231 ( -1.716 -0.596 0.000) 1.816 3.303 ( 1.748 -4.617 0.000) 4.937 3.347 ( -0.052 3.958 0.000) 3.958 3.386 ( -1.139 -1.856 0.000) 2.178 3.390 ( -1.086 1.828 0.000) 2.126 3.426 ( 1.640 0.222 0.000) 1.655 3.460 ( 0.253 -0.137 0.000) 0.288 3.507 ( 0.339 -0.180 0.000) 0.384 3.564 ( -2.156 -0.116 0.000) 2.159 3.606 ( -1.991 0.697 0.000) 2.110 3.651 ( 0.300 0.759 0.000) 0.817 3.662 ( -2.037 -0.772 0.000) 2.178 3.673 ( 1.636 -0.520 0.000) 1.716 3.829 ( -0.782 -1.862 0.000) 2.020 3.830 ( -0.301 0.495 0.000) 0.579 3.845 ( 1.042 -0.599 0.000) 1.202 3.854 ( -0.190 1.121 0.000) 1.137 3.869 ( -0.207 0.256 0.000) 0.329 3.886 ( 0.239 0.672 0.000) 0.714 4.161 ( 1.433 -0.082 0.000) 1.435 4.278 ( -3.206 0.176 0.000) 3.211 4.412 ( 2.357 0.082 0.000) 2.358 4.477 ( -0.762 -0.026 0.000) 0.763 4.967 ( 0.419 -0.002 0.000) 0.419 4.989 ( -0.458 0.001 0.000) 0.458 8.692 ( 0.104 0.001 0.000) 0.104 8.705 ( -0.449 0.003 0.000) 0.449 8.801 ( 0.284 -0.229 0.000) 0.365 8.819 ( -0.439 -0.010 0.000) 0.439 8.841 ( 1.475 0.042 0.000) 1.476 8.907 ( -1.117 0.094 0.000) 1.121 9.483 ( 0.643 -0.091 0.000) 0.650 9.515 ( -0.571 0.443 0.000) 0.723 10.505 ( 0.480 -0.003 0.000) 0.480 10.532 ( -0.549 0.004 0.000) 0.549 10.739 ( 5.769 -0.930 0.000) 5.843 11.071 ( -7.189 0.926 0.000) 7.248 11.216 ( 5.762 -1.014 0.000) 5.850 11.405 ( 1.001 -0.007 0.000) 1.001 11.450 ( -0.988 -0.565 0.000) 1.138 11.482 ( -4.500 2.151 0.000) 4.988 12.249 ( 3.886 -0.772 0.000) 3.962 12.463 ( -5.143 0.048 0.000) 5.143 12.696 ( 1.082 1.120 0.000) 1.558 12.743 ( 4.342 -1.022 0.000) 4.460 12.753 ( -1.110 -1.137 0.000) 1.589 12.907 ( -2.663 0.978 0.000) 2.837 14.409 ( 0.915 0.001 0.000) 0.915 14.451 ( -0.682 -0.001 0.000) 0.682 ======================= Grid point 2 (3/24) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( -10.527 0.523 0.000) 10.540 0.345 ( 10.527 -0.523 0.000) 10.540 0.542 ( -9.718 -5.638 0.000) 11.235 0.542 ( 9.718 5.638 0.000) 11.235 0.645 ( -3.056 -3.060 0.000) 4.325 0.645 ( 3.056 3.060 0.000) 4.325 0.708 ( -6.592 2.225 0.000) 6.957 0.708 ( 6.592 -2.225 0.000) 6.957 0.828 ( -1.523 -0.536 0.000) 1.615 0.828 ( 1.523 0.536 0.000) 1.615 0.865 ( 0.926 -2.603 0.000) 2.763 0.865 ( -0.926 2.603 0.000) 2.763 0.959 ( -4.338 -0.344 0.000) 4.352 0.959 ( 4.338 0.344 0.000) 4.352 1.018 ( -2.086 -3.395 0.000) 3.984 1.018 ( 2.086 3.395 0.000) 3.984 1.119 ( -0.585 -3.243 0.000) 3.295 1.119 ( 0.585 3.243 0.000) 3.295 1.145 ( -0.081 -1.436 0.000) 1.438 1.145 ( 0.081 1.436 0.000) 1.438 1.234 ( -0.615 -1.525 0.000) 1.644 1.234 ( 0.615 1.525 0.000) 1.644 1.264 ( -1.668 0.821 0.000) 1.860 1.264 ( 1.668 -0.821 0.000) 1.860 1.339 ( 1.886 -1.158 0.000) 2.213 1.339 ( -1.886 1.158 0.000) 2.213 1.374 ( -2.996 -3.091 0.000) 4.305 1.374 ( 2.996 3.091 0.000) 4.305 1.465 ( -0.730 0.270 0.000) 0.779 1.465 ( 0.730 -0.270 0.000) 0.779 1.513 ( 4.020 -3.481 0.000) 5.318 1.513 ( -4.020 3.481 0.000) 5.318 1.563 ( 0.061 -0.858 0.000) 0.860 1.563 ( -0.061 0.858 0.000) 0.860 1.678 ( -1.506 -3.026 0.000) 3.381 1.678 ( 1.506 3.026 0.000) 3.381 1.703 ( -2.109 -4.040 0.000) 4.557 1.703 ( 2.109 4.040 0.000) 4.557 1.723 ( -1.161 -0.146 0.000) 1.170 1.723 ( 1.161 0.146 0.000) 1.170 1.752 ( -1.773 -2.699 0.000) 3.229 1.752 ( 1.773 2.699 0.000) 3.229 1.782 ( 1.873 -0.967 0.000) 2.108 1.782 ( -1.873 0.967 0.000) 2.108 1.865 ( -1.493 0.204 0.000) 1.507 1.865 ( 1.493 -0.204 0.000) 1.507 1.893 ( -1.308 -1.569 0.000) 2.043 1.893 ( 1.308 1.569 0.000) 2.043 1.965 ( 1.964 -1.997 0.000) 2.801 1.965 ( -1.964 1.997 0.000) 2.801 2.046 ( 1.537 -4.579 0.000) 4.830 2.046 ( -1.537 4.579 0.000) 4.830 2.077 ( -0.520 -0.174 0.000) 0.549 2.077 ( 0.520 0.174 0.000) 0.549 2.101 ( 1.848 -1.925 0.000) 2.669 2.101 ( -1.848 1.925 0.000) 2.669 2.141 ( 1.430 -2.433 0.000) 2.822 2.141 ( -1.430 2.433 0.000) 2.822 2.171 ( -0.731 0.053 0.000) 0.733 2.171 ( 0.731 -0.053 0.000) 0.733 2.209 ( 1.940 -1.285 0.000) 2.327 2.209 ( -1.940 1.285 0.000) 2.327 2.248 ( -0.308 0.088 0.000) 0.320 2.248 ( 0.308 -0.088 0.000) 0.320 2.323 ( 0.718 -1.450 0.000) 1.618 2.323 ( -0.718 1.450 0.000) 1.618 2.362 ( 0.506 -0.848 0.000) 0.987 2.362 ( -0.506 0.848 0.000) 0.987 2.387 ( -1.774 -0.995 0.000) 2.033 2.387 ( 1.774 0.995 0.000) 2.033 2.405 ( -1.143 -1.753 0.000) 2.093 2.405 ( 1.143 1.753 0.000) 2.093 2.450 ( 1.554 -4.235 0.000) 4.511 2.450 ( -1.554 4.235 0.000) 4.511 2.487 ( -2.791 1.002 0.000) 2.966 2.487 ( 2.791 -1.002 0.000) 2.966 2.519 ( 0.808 -2.544 0.000) 2.670 2.519 ( -0.808 2.544 0.000) 2.670 2.640 ( -4.622 -0.787 0.000) 4.688 2.640 ( 4.622 0.787 0.000) 4.688 2.662 ( 2.578 -1.758 0.000) 3.121 2.662 ( -2.578 1.758 0.000) 3.121 2.767 ( -1.397 -3.409 0.000) 3.684 2.767 ( 1.397 3.409 0.000) 3.684 2.835 ( -1.227 -9.035 0.000) 9.118 2.835 ( 1.227 9.035 0.000) 9.118 2.928 ( 1.760 -7.450 0.000) 7.655 2.928 ( -1.760 7.450 0.000) 7.655 3.184 ( -3.088 -1.218 0.000) 3.319 3.184 ( 3.088 1.218 0.000) 3.319 3.349 ( 2.522 -2.716 0.000) 3.707 3.349 ( -2.522 2.716 0.000) 3.707 3.359 ( -1.290 -2.825 0.000) 3.106 3.359 ( 1.290 2.825 0.000) 3.106 3.457 ( -0.930 -0.423 0.000) 1.021 3.457 ( 0.930 0.423 0.000) 1.021 3.528 ( -1.687 0.769 0.000) 1.854 3.528 ( 1.687 -0.769 0.000) 1.854 3.594 ( -1.848 0.274 0.000) 1.868 3.594 ( 1.848 -0.274 0.000) 1.868 3.683 ( -0.686 0.085 0.000) 0.691 3.683 ( 0.686 -0.085 0.000) 0.691 3.824 ( 0.200 -0.697 0.000) 0.726 3.824 ( -0.200 0.697 0.000) 0.726 3.856 ( -0.394 -0.273 0.000) 0.479 3.856 ( 0.394 0.273 0.000) 0.479 3.874 ( -1.126 0.370 0.000) 1.185 3.874 ( 1.126 -0.370 0.000) 1.185 4.211 ( -3.146 0.208 0.000) 3.153 4.211 ( 3.146 -0.208 0.000) 3.153 4.453 ( -1.591 -0.097 0.000) 1.594 4.453 ( 1.591 0.097 0.000) 1.594 4.978 ( -0.620 0.003 0.000) 0.620 4.978 ( 0.620 -0.003 0.000) 0.620 8.697 ( -0.334 0.002 0.000) 0.334 8.697 ( 0.334 -0.002 0.000) 0.334 8.809 ( -0.508 0.177 0.000) 0.538 8.809 ( 0.508 -0.177 0.000) 0.538 8.876 ( -1.779 0.041 0.000) 1.780 8.876 ( 1.779 -0.041 0.000) 1.780 9.500 ( -0.873 0.394 0.000) 0.958 9.500 ( 0.873 -0.394 0.000) 0.958 10.518 ( -0.718 0.009 0.000) 0.718 10.518 ( 0.718 -0.009 0.000) 0.718 10.896 ( -8.951 1.282 0.000) 9.042 10.896 ( 8.951 -1.282 0.000) 9.042 11.356 ( -7.062 1.541 0.000) 7.228 11.356 ( 7.062 -1.541 0.000) 7.228 11.429 ( -1.250 0.221 0.000) 1.270 11.429 ( 1.250 -0.221 0.000) 1.270 12.350 ( -5.591 0.524 0.000) 5.615 12.350 ( 5.591 -0.524 0.000) 5.615 12.725 ( -1.550 -1.593 0.000) 2.223 12.725 ( 1.550 1.593 0.000) 2.223 12.834 ( -4.223 1.404 0.000) 4.450 12.834 ( 4.223 -1.404 0.000) 4.450 14.431 ( -1.121 -0.003 0.000) 1.121 14.431 ( 1.121 0.003 0.000) 1.121 ======================= Grid point 6 (4/24) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.200 ( 6.208 6.945 0.000) 9.315 0.223 ( 9.628 1.351 0.000) 9.722 0.518 ( -1.246 -4.141 0.000) 4.324 0.584 ( 4.614 1.034 0.000) 4.729 0.624 ( -6.190 -2.377 0.000) 6.631 0.624 ( 1.358 4.617 0.000) 4.813 0.697 ( 3.823 9.669 0.000) 10.398 0.721 ( -0.232 1.630 0.000) 1.647 0.772 ( 1.926 0.801 0.000) 2.086 0.836 ( 0.015 -7.171 0.000) 7.171 0.858 ( -2.852 -2.437 0.000) 3.751 0.892 ( -2.105 1.469 0.000) 2.567 0.948 ( -2.926 -2.322 0.000) 3.736 1.018 ( -4.884 -4.662 0.000) 6.752 1.032 ( -1.370 1.035 0.000) 1.717 1.038 ( 3.056 -2.095 0.000) 3.705 1.075 ( -1.261 -0.896 0.000) 1.547 1.130 ( -1.873 0.481 0.000) 1.933 1.168 ( 0.816 -0.818 0.000) 1.155 1.170 ( -3.015 0.612 0.000) 3.077 1.227 ( 2.034 -2.857 0.000) 3.507 1.248 ( 0.910 -1.574 0.000) 1.818 1.288 ( 1.789 -0.681 0.000) 1.914 1.295 ( 0.340 0.390 0.000) 0.517 1.311 ( 0.977 -2.504 0.000) 2.688 1.338 ( -2.049 1.802 0.000) 2.729 1.386 ( -3.539 2.386 0.000) 4.268 1.390 ( 0.446 0.438 0.000) 0.626 1.430 ( -0.890 0.102 0.000) 0.896 1.454 ( 0.650 -0.817 0.000) 1.044 1.514 ( 1.289 -0.641 0.000) 1.440 1.545 ( -0.602 5.028 0.000) 5.063 1.557 ( -2.013 -2.421 0.000) 3.148 1.593 ( -0.206 -3.184 0.000) 3.191 1.624 ( -0.936 -1.143 0.000) 1.477 1.648 ( 0.521 -0.068 0.000) 0.525 1.671 ( 0.301 1.065 0.000) 1.107 1.701 ( 3.640 -1.740 0.000) 4.035 1.708 ( 1.445 -1.387 0.000) 2.003 1.748 ( 0.240 1.226 0.000) 1.249 1.751 ( -1.535 0.974 0.000) 1.817 1.778 ( -0.222 1.883 0.000) 1.896 1.808 ( 1.053 1.822 0.000) 2.104 1.819 ( -0.093 0.960 0.000) 0.965 1.847 ( -0.494 0.573 0.000) 0.757 1.853 ( -0.116 -3.078 0.000) 3.080 1.889 ( -4.172 0.990 0.000) 4.288 1.890 ( 0.302 -1.440 0.000) 1.471 1.942 ( 0.301 0.263 0.000) 0.399 1.975 ( -0.043 -3.381 0.000) 3.382 2.031 ( -4.180 4.122 0.000) 5.871 2.034 ( 0.231 -2.406 0.000) 2.417 2.067 ( 0.509 -0.918 0.000) 1.050 2.069 ( -0.155 0.709 0.000) 0.726 2.089 ( -1.062 0.695 0.000) 1.269 2.121 ( 1.965 -0.418 0.000) 2.009 2.135 ( 0.829 2.367 0.000) 2.508 2.168 ( 1.740 3.162 0.000) 3.609 2.183 ( -0.736 -4.437 0.000) 4.497 2.216 ( 1.336 0.791 0.000) 1.553 2.231 ( -0.294 -0.794 0.000) 0.846 2.249 ( -0.917 -1.081 0.000) 1.418 2.257 ( -0.107 1.470 0.000) 1.473 2.275 ( 1.486 -2.205 0.000) 2.659 2.289 ( -1.295 1.592 0.000) 2.052 2.306 ( 1.403 -3.560 0.000) 3.827 2.333 ( -1.081 -1.190 0.000) 1.608 2.337 ( -2.460 0.248 0.000) 2.473 2.376 ( -0.156 -0.107 0.000) 0.189 2.397 ( -0.676 -0.019 0.000) 0.677 2.409 ( 1.232 -0.108 0.000) 1.237 2.416 ( 3.107 1.077 0.000) 3.289 2.425 ( -1.850 2.526 0.000) 3.131 2.435 ( -0.430 3.426 0.000) 3.453 2.467 ( -1.012 -1.457 0.000) 1.774 2.502 ( 3.190 -1.573 0.000) 3.557 2.526 ( -1.242 -0.491 0.000) 1.336 2.537 ( -0.463 -1.772 0.000) 1.831 2.570 ( 2.931 0.871 0.000) 3.058 2.587 ( 0.567 3.380 0.000) 3.427 2.660 ( 3.745 2.643 0.000) 4.584 2.688 ( -0.259 0.166 0.000) 0.307 2.720 ( -2.765 -2.627 0.000) 3.814 2.772 ( -1.905 -0.480 0.000) 1.965 2.787 ( -1.604 -0.043 0.000) 1.604 2.848 ( -0.878 -2.461 0.000) 2.613 2.990 ( 4.039 7.852 0.000) 8.829 3.056 ( 5.713 0.896 0.000) 5.783 3.133 ( 2.616 0.894 0.000) 2.765 3.231 ( -2.468 0.438 0.000) 2.506 3.266 ( -0.575 0.680 0.000) 0.890 3.341 ( -2.704 -2.437 0.000) 3.640 3.410 ( 3.235 0.567 0.000) 3.284 3.423 ( 0.605 1.456 0.000) 1.577 3.424 ( 1.299 1.058 0.000) 1.676 3.461 ( -0.125 0.408 0.000) 0.426 3.506 ( -0.255 0.258 0.000) 0.362 3.537 ( -1.451 -1.761 0.000) 2.282 3.614 ( 0.311 -1.130 0.000) 1.172 3.639 ( 0.291 -1.229 0.000) 1.263 3.656 ( -2.325 -0.829 0.000) 2.469 3.658 ( -1.338 0.097 0.000) 1.341 3.820 ( -0.140 -0.982 0.000) 0.992 3.823 ( -1.169 1.014 0.000) 1.547 3.855 ( 0.354 1.214 0.000) 1.265 3.860 ( 0.993 -0.393 0.000) 1.068 3.887 ( 1.177 0.789 0.000) 1.417 3.896 ( 0.695 -0.005 0.000) 0.695 4.159 ( -0.007 0.232 0.000) 0.232 4.233 ( -2.833 -3.169 0.000) 4.251 4.422 ( 1.137 1.015 0.000) 1.524 4.468 ( -0.795 -0.725 0.000) 1.076 4.970 ( 0.278 0.281 0.000) 0.395 4.986 ( -0.342 -0.343 0.000) 0.484 8.694 ( 0.172 0.171 0.000) 0.242 8.704 ( -0.171 -0.178 0.000) 0.247 8.799 ( -0.165 0.233 0.000) 0.286 8.824 ( -0.363 -0.484 0.000) 0.605 8.835 ( 0.392 0.419 0.000) 0.574 8.883 ( -1.293 -1.487 0.000) 1.970 9.494 ( 0.851 1.123 0.000) 1.409 9.528 ( 0.554 -0.143 0.000) 0.572 10.509 ( 0.335 0.344 0.000) 0.481 10.528 ( -0.376 -0.392 0.000) 0.543 10.681 ( -0.512 0.744 0.000) 0.903 10.940 ( -8.324 -9.320 0.000) 12.496 11.337 ( 7.180 8.415 0.000) 11.062 11.411 ( 0.534 0.598 0.000) 0.801 11.438 ( -0.691 -0.573 0.000) 0.898 11.552 ( 1.847 -0.580 0.000) 1.936 12.260 ( 1.499 2.746 0.000) 3.129 12.421 ( -3.547 -3.809 0.000) 5.204 12.690 ( 0.871 -0.532 0.000) 1.020 12.735 ( -2.169 -0.556 0.000) 2.239 12.792 ( 2.950 4.153 0.000) 5.094 12.907 ( -0.283 -1.639 0.000) 1.663 14.416 ( 0.652 0.649 0.000) 0.920 14.446 ( -0.476 -0.472 0.000) 0.670 ======================= Grid point 7 (5/24) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 2.039 -0.238 0.000) 2.053 0.368 ( -6.638 1.508 0.000) 6.807 0.432 ( -5.032 0.009 0.000) 5.032 0.520 ( 8.635 -4.151 0.000) 9.581 0.613 ( 0.239 1.007 0.000) 1.035 0.668 ( -1.658 -3.916 0.000) 4.252 0.694 ( -0.088 -0.465 0.000) 0.474 0.721 ( 2.219 -2.565 0.000) 3.391 0.814 ( -2.922 -3.581 0.000) 4.622 0.820 ( -1.512 -2.970 0.000) 3.333 0.885 ( 2.346 -2.763 0.000) 3.625 0.887 ( 3.864 5.692 0.000) 6.880 0.940 ( 2.145 -2.442 0.000) 3.250 0.948 ( 0.206 1.508 0.000) 1.522 0.977 ( -5.143 2.186 0.000) 5.589 1.029 ( -1.055 -1.004 0.000) 1.456 1.079 ( -0.907 0.220 0.000) 0.933 1.119 ( 3.726 -2.380 0.000) 4.421 1.151 ( 0.376 -0.125 0.000) 0.396 1.173 ( -1.012 -0.431 0.000) 1.100 1.221 ( -2.420 1.033 0.000) 2.631 1.242 ( -1.535 -1.432 0.000) 2.099 1.276 ( -0.235 1.704 0.000) 1.721 1.280 ( 0.335 0.235 0.000) 0.409 1.307 ( -0.176 3.107 0.000) 3.112 1.348 ( 0.380 -0.041 0.000) 0.382 1.380 ( 1.141 1.434 0.000) 1.832 1.412 ( 2.065 1.153 0.000) 2.365 1.442 ( 0.835 -1.799 0.000) 1.983 1.459 ( -1.658 -1.076 0.000) 1.976 1.522 ( 0.624 -1.926 0.000) 2.025 1.524 ( -0.590 -2.731 0.000) 2.794 1.549 ( -0.213 3.451 0.000) 3.458 1.612 ( 0.040 -1.504 0.000) 1.505 1.614 ( -1.159 3.754 0.000) 3.929 1.630 ( 2.749 1.354 0.000) 3.064 1.694 ( -3.320 -1.088 0.000) 3.493 1.700 ( -0.370 -0.734 0.000) 0.822 1.711 ( -1.551 -0.319 0.000) 1.583 1.742 ( 1.546 -2.000 0.000) 2.528 1.760 ( -0.036 0.260 0.000) 0.263 1.791 ( 0.501 0.740 0.000) 0.894 1.809 ( 1.175 1.768 0.000) 2.123 1.815 ( -0.029 2.108 0.000) 2.108 1.851 ( -0.286 -0.573 0.000) 0.640 1.856 ( 0.029 -0.588 0.000) 0.589 1.867 ( 0.557 0.111 0.000) 0.568 1.902 ( 1.675 0.179 0.000) 1.685 1.924 ( -1.542 -2.421 0.000) 2.870 1.962 ( -0.912 -2.169 0.000) 2.353 1.975 ( 1.285 -1.020 0.000) 1.640 2.057 ( 1.392 -4.283 0.000) 4.503 2.062 ( -0.399 0.093 0.000) 0.410 2.076 ( 0.528 -0.386 0.000) 0.654 2.104 ( 2.398 0.359 0.000) 2.424 2.109 ( -2.706 -0.026 0.000) 2.706 2.151 ( -1.542 1.204 0.000) 1.956 2.181 ( -0.436 1.431 0.000) 1.496 2.192 ( 1.842 0.384 0.000) 1.881 2.216 ( 1.157 0.531 0.000) 1.273 2.230 ( -0.164 1.947 0.000) 1.954 2.232 ( -2.516 2.551 0.000) 3.583 2.247 ( -1.220 1.190 0.000) 1.704 2.248 ( 0.415 1.106 0.000) 1.181 2.288 ( -0.517 -1.002 0.000) 1.128 2.320 ( -0.813 -1.161 0.000) 1.418 2.327 ( 0.947 -4.701 0.000) 4.796 2.338 ( 0.895 -1.767 0.000) 1.980 2.377 ( 1.432 -0.499 0.000) 1.516 2.378 ( -0.664 -0.614 0.000) 0.904 2.404 ( -1.081 3.194 0.000) 3.372 2.422 ( 0.854 1.887 0.000) 2.071 2.435 ( 0.290 1.166 0.000) 1.202 2.454 ( -0.197 -1.466 0.000) 1.479 2.490 ( 1.705 -0.079 0.000) 1.707 2.505 ( 0.014 0.261 0.000) 0.262 2.507 ( -0.887 -0.467 0.000) 1.003 2.561 ( -3.585 -2.629 0.000) 4.446 2.565 ( 1.229 0.169 0.000) 1.241 2.614 ( 0.813 -1.706 0.000) 1.890 2.681 ( -0.059 1.385 0.000) 1.386 2.690 ( -0.316 -0.118 0.000) 0.338 2.719 ( -1.481 -0.865 0.000) 1.715 2.736 ( 2.856 1.057 0.000) 3.045 2.805 ( 1.433 -0.055 0.000) 1.434 2.814 ( -1.983 -3.193 0.000) 3.758 3.038 ( 1.619 8.240 0.000) 8.397 3.099 ( -1.835 6.411 0.000) 6.669 3.171 ( -2.749 0.610 0.000) 2.816 3.213 ( 3.386 1.323 0.000) 3.635 3.288 ( -2.112 -3.028 0.000) 3.692 3.289 ( 2.215 -2.334 0.000) 3.218 3.423 ( -1.160 3.342 0.000) 3.538 3.427 ( 0.463 2.939 0.000) 2.975 3.456 ( -0.660 0.373 0.000) 0.758 3.467 ( 1.090 0.392 0.000) 1.159 3.504 ( 0.685 -1.104 0.000) 1.299 3.519 ( -0.761 -1.413 0.000) 1.604 3.606 ( -1.319 0.528 0.000) 1.420 3.607 ( 0.449 1.281 0.000) 1.357 3.650 ( 0.136 -2.738 0.000) 2.741 3.655 ( 0.752 -2.078 0.000) 2.209 3.808 ( -0.110 -0.584 0.000) 0.594 3.828 ( 0.708 -1.501 0.000) 1.660 3.858 ( -0.262 1.788 0.000) 1.807 3.877 ( -0.054 1.045 0.000) 1.046 3.893 ( -0.358 1.393 0.000) 1.439 3.896 ( -0.087 1.627 0.000) 1.630 4.178 ( 1.969 -2.383 0.000) 3.091 4.182 ( -1.987 -2.504 0.000) 3.196 4.447 ( -1.239 -0.277 0.000) 1.270 4.448 ( 1.223 -0.356 0.000) 1.274 4.977 ( -0.430 -0.046 0.000) 0.432 4.977 ( 0.431 -0.044 0.000) 0.433 8.699 ( -0.031 0.173 0.000) 0.176 8.699 ( 0.027 0.173 0.000) 0.175 8.805 ( 0.778 -0.291 0.000) 0.831 8.809 ( -0.691 -0.398 0.000) 0.797 8.856 ( 1.230 -1.185 0.000) 1.708 8.858 ( -1.280 -1.187 0.000) 1.746 9.514 ( 0.945 1.382 0.000) 1.674 9.520 ( -1.096 1.086 0.000) 1.543 10.518 ( 0.502 -0.008 0.000) 0.502 10.518 ( -0.506 -0.012 0.000) 0.506 10.760 ( 7.272 -7.162 0.000) 10.206 10.774 ( -7.178 -8.059 0.000) 10.792 11.422 ( -0.841 0.341 0.000) 0.907 11.424 ( 0.777 0.190 0.000) 0.800 11.474 ( 5.820 7.804 0.000) 9.736 11.499 ( -6.123 6.412 0.000) 8.866 12.328 ( 4.641 -1.020 0.000) 4.752 12.338 ( -4.278 -1.382 0.000) 4.496 12.698 ( -1.217 -0.598 0.000) 1.356 12.716 ( 1.287 -1.830 0.000) 2.237 12.855 ( 3.029 2.500 0.000) 3.927 12.871 ( -3.081 1.416 0.000) 3.390 14.432 ( -0.640 0.061 0.000) 0.643 14.432 ( 0.641 0.059 0.000) 0.643 ======================= Grid point 14 (6/24) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( 0.000 0.000 0.000) 0.000 0.398 ( 0.000 0.000 0.000) 0.000 0.459 ( 0.000 0.000 0.000) 0.000 0.459 ( 0.000 0.000 0.000) 0.000 0.624 ( 0.000 0.000 0.000) 0.000 0.624 ( 0.000 0.000 0.000) 0.000 0.639 ( 0.000 0.000 0.000) 0.000 0.639 ( 0.000 0.000 0.000) 0.000 0.808 ( 0.000 0.000 0.000) 0.000 0.808 ( 0.000 0.000 0.000) 0.000 0.832 ( 0.000 0.000 0.000) 0.000 0.832 ( 0.000 0.000 0.000) 0.000 0.996 ( -0.000 -0.000 0.000) 0.000 0.996 ( -0.000 -0.000 0.000) 0.000 1.009 ( 0.000 0.000 0.000) 0.000 1.009 ( 0.000 0.000 0.000) 0.000 1.092 ( 0.000 0.000 0.000) 0.000 1.092 ( 0.000 0.000 0.000) 0.000 1.127 ( 0.000 0.000 0.000) 0.000 1.127 ( 0.000 0.000 0.000) 0.000 1.244 ( 0.000 0.000 0.000) 0.000 1.244 ( 0.000 0.000 0.000) 0.000 1.296 ( 0.000 0.000 0.000) 0.000 1.296 ( 0.000 0.000 0.000) 0.000 1.358 ( 0.000 0.000 0.000) 0.000 1.358 ( 0.000 0.000 0.000) 0.000 1.392 ( 0.000 0.000 0.000) 0.000 1.392 ( 0.000 0.000 0.000) 0.000 1.458 ( 0.000 0.000 0.000) 0.000 1.458 ( 0.000 0.000 0.000) 0.000 1.474 ( -0.000 -0.000 0.000) 0.000 1.474 ( -0.000 -0.000 0.000) 0.000 1.595 ( 0.000 0.000 0.000) 0.000 1.595 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.684 ( 0.000 0.000 0.000) 0.000 1.684 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.753 ( -0.000 0.000 0.000) 0.000 1.753 ( -0.000 0.000 0.000) 0.000 1.832 ( 0.000 0.000 0.000) 0.000 1.832 ( 0.000 0.000 0.000) 0.000 1.869 ( -0.000 0.000 0.000) 0.000 1.869 ( -0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.911 ( -0.000 0.000 0.000) 0.000 1.911 ( 0.000 0.000 0.000) 0.000 1.970 ( 0.000 0.000 0.000) 0.000 1.970 ( 0.000 0.000 0.000) 0.000 2.083 ( -0.000 0.000 0.000) 0.000 2.083 ( 0.000 0.000 0.000) 0.000 2.084 ( -0.000 -0.000 0.000) 0.000 2.084 ( -0.000 -0.000 0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.206 ( 0.000 0.000 0.000) 0.000 2.206 ( 0.000 0.000 0.000) 0.000 2.255 ( 0.000 0.000 0.000) 0.000 2.255 ( 0.000 0.000 0.000) 0.000 2.275 ( -0.000 0.000 0.000) 0.000 2.275 ( -0.000 0.000 0.000) 0.000 2.280 ( 0.000 -0.000 0.000) 0.000 2.280 ( 0.000 0.000 0.000) 0.000 2.297 ( 0.000 0.000 0.000) 0.000 2.297 ( 0.000 0.000 0.000) 0.000 2.370 ( 0.000 0.000 0.000) 0.000 2.370 ( 0.000 0.000 0.000) 0.000 2.443 ( 0.000 0.000 0.000) 0.000 2.443 ( 0.000 0.000 0.000) 0.000 2.477 ( -0.000 -0.000 0.000) 0.000 2.477 ( 0.000 0.000 0.000) 0.000 2.479 ( 0.000 0.000 0.000) 0.000 2.479 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.585 ( -0.000 0.000 0.000) 0.000 2.699 ( 0.000 0.000 0.000) 0.000 2.699 ( 0.000 0.000 0.000) 0.000 2.730 ( 0.000 0.000 0.000) 0.000 2.730 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 3.135 ( 0.000 0.000 0.000) 0.000 3.135 ( 0.000 0.000 0.000) 0.000 3.220 ( 0.000 0.000 0.000) 0.000 3.220 ( 0.000 0.000 0.000) 0.000 3.256 ( 0.000 0.000 0.000) 0.000 3.256 ( 0.000 0.000 0.000) 0.000 3.463 ( 0.000 0.000 0.000) 0.000 3.463 ( 0.000 0.000 0.000) 0.000 3.473 ( 0.000 0.000 0.000) 0.000 3.473 ( 0.000 0.000 0.000) 0.000 3.489 ( 0.000 0.000 0.000) 0.000 3.489 ( 0.000 0.000 0.000) 0.000 3.610 ( 0.000 0.000 0.000) 0.000 3.610 ( 0.000 0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.803 ( 0.000 0.000 0.000) 0.000 3.803 ( 0.000 0.000 0.000) 0.000 3.885 ( 0.000 0.000 0.000) 0.000 3.885 ( 0.000 0.000 0.000) 0.000 3.915 ( 0.000 0.000 0.000) 0.000 3.915 ( 0.000 0.000 0.000) 0.000 4.146 ( 0.000 0.000 0.000) 0.000 4.146 ( 0.000 0.000 0.000) 0.000 4.445 ( 0.000 0.000 0.000) 0.000 4.445 ( 0.000 0.000 0.000) 0.000 4.977 ( 0.000 0.000 0.000) 0.000 4.977 ( 0.000 0.000 0.000) 0.000 8.701 ( 0.000 0.000 0.000) 0.000 8.701 ( 0.000 0.000 0.000) 0.000 8.800 ( 0.000 0.000 0.000) 0.000 8.800 ( 0.000 0.000 0.000) 0.000 8.846 ( 0.000 0.000 0.000) 0.000 8.846 ( 0.000 0.000 0.000) 0.000 9.532 ( 0.000 0.000 0.000) 0.000 9.532 ( 0.000 0.000 0.000) 0.000 10.518 ( 0.000 0.000 0.000) 0.000 10.518 ( 0.000 0.000 0.000) 0.000 10.684 ( 0.000 0.000 0.000) 0.000 10.684 ( 0.000 0.000 0.000) 0.000 11.424 ( 0.000 0.000 0.000) 0.000 11.424 ( 0.000 0.000 0.000) 0.000 11.567 ( 0.000 0.000 0.000) 0.000 11.567 ( 0.000 0.000 0.000) 0.000 12.318 ( 0.000 0.000 0.000) 0.000 12.318 ( 0.000 0.000 0.000) 0.000 12.693 ( 0.000 0.000 0.000) 0.000 12.693 ( 0.000 0.000 0.000) 0.000 12.885 ( 0.000 0.000 0.000) 0.000 12.885 ( 0.000 0.000 0.000) 0.000 14.433 ( 0.000 0.000 0.000) 0.000 14.433 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 25 (7/24) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.201 ( 0.000 0.000 9.662) 9.662 0.201 ( 0.000 0.000 9.662) 9.662 0.416 ( 0.000 -0.000 18.877) 18.877 0.531 ( -0.000 0.000 1.232) 1.232 0.531 ( -0.000 0.000 1.232) 1.232 0.697 ( 0.000 0.000 5.593) 5.593 0.726 ( 0.000 -0.000 2.988) 2.988 0.726 ( -0.000 0.000 2.988) 2.988 0.877 ( 0.000 0.000 -0.749) 0.749 0.924 ( 0.000 0.000 0.017) 0.017 0.924 ( 0.000 0.000 0.017) 0.017 0.970 ( 0.000 0.000 -1.092) 1.092 1.022 ( 0.000 0.000 -1.986) 1.986 1.022 ( 0.000 0.000 -1.986) 1.986 1.031 ( 0.000 0.000 0.759) 0.759 1.054 ( -0.000 0.000 7.434) 7.434 1.140 ( 0.000 -0.000 -0.462) 0.462 1.140 ( 0.000 0.000 -0.462) 0.462 1.160 ( 0.000 0.000 -0.046) 0.046 1.203 ( -0.000 -0.000 -1.133) 1.133 1.203 ( 0.000 0.000 -1.133) 1.133 1.236 ( -0.000 0.000 2.063) 2.063 1.263 ( 0.000 0.000 -0.288) 0.288 1.263 ( 0.000 0.000 -0.288) 0.288 1.273 ( 0.000 0.000 0.236) 0.236 1.326 ( 0.000 0.000 0.966) 0.966 1.403 ( 0.000 0.000 -2.139) 2.139 1.403 ( 0.000 0.000 -2.139) 2.139 1.488 ( -0.000 0.000 -1.774) 1.774 1.489 ( 0.000 0.000 0.694) 0.694 1.489 ( 0.000 0.000 0.694) 0.694 1.525 ( -0.000 0.000 -4.711) 4.711 1.582 ( 0.000 0.000 -2.134) 2.134 1.582 ( -0.000 0.000 -2.134) 2.134 1.616 ( 0.000 0.000 -1.961) 1.961 1.655 ( -0.000 0.000 -1.389) 1.389 1.657 ( 0.000 0.000 0.926) 0.926 1.657 ( 0.000 -0.000 0.926) 0.926 1.678 ( 0.000 0.000 0.808) 0.808 1.710 ( 0.000 0.000 1.460) 1.460 1.710 ( 0.000 0.000 1.460) 1.460 1.734 ( 0.000 -0.000 -1.026) 1.026 1.738 ( 0.000 0.000 -0.332) 0.332 1.822 ( -0.000 0.000 2.276) 2.276 1.851 ( 0.000 0.000 0.962) 0.962 1.853 ( 0.000 0.000 -2.330) 2.330 1.853 ( -0.000 0.000 -2.330) 2.330 1.870 ( 0.000 0.000 -2.290) 2.290 1.870 ( 0.000 0.000 -2.290) 2.290 1.977 ( -0.000 0.000 1.816) 1.816 2.007 ( 0.000 0.000 0.639) 0.639 2.038 ( 0.000 0.000 1.056) 1.056 2.042 ( 0.000 0.000 -1.542) 1.542 2.042 ( -0.000 0.000 -1.542) 1.542 2.060 ( 0.000 0.000 -2.583) 2.583 2.117 ( -0.000 0.000 0.427) 0.427 2.118 ( 0.000 0.000 1.654) 1.654 2.118 ( 0.000 -0.000 1.654) 1.654 2.172 ( 0.000 0.000 -0.352) 0.352 2.201 ( -0.000 0.000 -1.704) 1.704 2.201 ( -0.000 0.000 -1.704) 1.704 2.255 ( 0.000 0.000 -1.350) 1.350 2.255 ( 0.000 0.000 -1.350) 1.350 2.270 ( 0.000 0.000 -4.176) 4.176 2.281 ( 0.000 0.000 -2.936) 2.936 2.325 ( 0.000 0.000 -3.278) 3.278 2.351 ( 0.000 0.000 -0.914) 0.914 2.351 ( 0.000 0.000 -0.914) 0.914 2.363 ( -0.000 0.000 -2.299) 2.299 2.393 ( 0.000 0.000 -0.320) 0.320 2.396 ( -0.000 0.000 0.170) 0.170 2.396 ( -0.000 0.000 0.170) 0.170 2.427 ( 0.000 0.000 -0.805) 0.805 2.427 ( -0.000 0.000 -0.805) 0.805 2.432 ( 0.000 0.000 0.534) 0.534 2.446 ( 0.000 0.000 -0.951) 0.951 2.538 ( 0.000 0.000 2.113) 2.113 2.544 ( 0.000 0.000 1.880) 1.880 2.600 ( 0.000 0.000 4.945) 4.945 2.608 ( 0.000 0.000 4.788) 4.788 2.608 ( 0.000 0.000 4.788) 4.788 2.629 ( 0.000 0.000 -4.026) 4.026 2.763 ( -0.000 0.000 -1.805) 1.805 2.833 ( -0.000 0.000 0.307) 0.307 2.833 ( 0.000 0.000 0.307) 0.307 2.835 ( 0.000 0.000 -1.741) 1.741 2.863 ( -0.000 0.000 -0.618) 0.618 2.976 ( 0.000 0.000 1.850) 1.850 3.103 ( 0.000 0.000 0.472) 0.472 3.259 ( 0.000 0.000 0.478) 0.478 3.259 ( 0.000 0.000 0.478) 0.478 3.279 ( 0.000 0.000 -0.302) 0.302 3.391 ( 0.000 0.000 -0.703) 0.703 3.391 ( 0.000 0.000 -0.703) 0.703 3.427 ( 0.000 0.000 1.833) 1.833 3.457 ( -0.000 0.000 -1.218) 1.218 3.536 ( 0.000 0.000 2.541) 2.541 3.585 ( -0.000 0.000 -2.583) 2.583 3.585 ( -0.000 0.000 -2.583) 2.583 3.659 ( 0.000 0.000 0.781) 0.781 3.659 ( 0.000 0.000 0.781) 0.781 3.781 ( 0.000 0.000 -3.374) 3.374 3.822 ( -0.000 0.000 -0.852) 0.852 3.822 ( 0.000 0.000 -0.852) 0.852 3.855 ( 0.000 0.000 0.759) 0.759 3.866 ( -0.000 0.000 0.065) 0.065 3.866 ( -0.000 0.000 0.065) 0.065 3.906 ( 0.000 0.000 -0.926) 0.926 3.975 ( 0.000 0.000 3.161) 3.161 4.132 ( 0.000 -0.000 -1.934) 1.934 4.378 ( -0.000 0.000 0.469) 0.469 4.457 ( -0.000 0.000 -2.367) 2.367 5.001 ( -0.000 -0.000 0.536) 0.536 5.007 ( -0.000 0.000 0.508) 0.508 8.689 ( 0.000 0.000 -0.269) 0.269 8.708 ( -0.000 0.000 -0.262) 0.262 8.790 ( 0.000 0.000 -0.762) 0.762 8.790 ( 0.000 0.000 -0.762) 0.762 8.807 ( 0.000 0.000 -1.519) 1.519 8.807 ( 0.000 0.000 -1.519) 1.519 9.478 ( -0.000 0.000 0.072) 0.072 9.523 ( 0.000 0.000 0.108) 0.108 10.480 ( -0.000 -0.000 -1.327) 1.327 10.527 ( -0.000 0.000 -1.002) 1.002 10.669 ( 0.000 0.000 -0.680) 0.680 10.669 ( 0.000 0.000 -0.680) 0.680 11.101 ( 0.000 0.000 -4.588) 4.588 11.101 ( 0.000 0.000 -4.588) 4.588 11.604 ( 0.000 0.000 12.344) 12.344 12.202 ( 0.000 0.000 -0.324) 0.324 12.238 ( 0.000 0.000 1.989) 1.989 12.687 ( 0.000 0.000 0.459) 0.459 12.687 ( 0.000 -0.000 0.459) 0.459 12.789 ( -0.000 0.000 1.847) 1.847 12.789 ( 0.000 0.000 1.847) 1.847 13.074 ( 0.000 0.000 -3.140) 3.140 14.447 ( 0.000 0.000 4.176) 4.176 14.455 ( 0.000 0.000 -0.264) 0.264 ======================= Grid point 26 (8/24) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.319 ( 5.700 -2.802 9.353) 11.306 0.350 ( 10.735 6.434 4.887) 13.436 0.523 ( 9.652 -1.516 7.515) 12.326 0.581 ( 4.555 1.745 3.375) 5.932 0.617 ( -2.885 -0.946 4.528) 5.451 0.636 ( 5.346 0.222 3.523) 6.406 0.701 ( -2.613 -3.230 1.588) 4.448 0.776 ( 2.092 1.463 2.678) 3.699 0.807 ( -4.633 -2.628 3.126) 6.176 0.850 ( -4.146 1.773 0.057) 4.509 0.910 ( -1.054 2.031 -0.621) 2.371 0.935 ( -3.496 -2.335 0.094) 4.205 0.984 ( -2.672 -0.054 -0.883) 2.814 1.009 ( -0.775 1.198 0.489) 1.508 1.030 ( -0.154 -0.824 3.403) 3.505 1.066 ( -0.236 -0.451 -1.297) 1.393 1.086 ( -2.799 1.017 -0.240) 2.988 1.149 ( 0.195 -0.669 -0.226) 0.733 1.160 ( -1.907 0.560 -0.985) 2.218 1.191 ( -0.553 -1.705 0.964) 2.035 1.222 ( -2.128 1.288 -1.015) 2.687 1.225 ( 0.963 1.565 -0.398) 1.880 1.275 ( -0.954 1.880 0.196) 2.117 1.285 ( 1.254 -0.034 -0.184) 1.267 1.310 ( 0.353 -0.009 0.056) 0.357 1.349 ( 0.263 -1.136 0.725) 1.373 1.375 ( -2.181 -2.022 -2.031) 3.601 1.418 ( -1.053 -0.163 0.089) 1.070 1.433 ( 2.173 0.490 -1.221) 2.540 1.448 ( -1.232 1.554 -1.191) 2.313 1.490 ( -0.667 -1.624 -0.028) 1.756 1.535 ( -0.002 -1.632 -1.682) 2.343 1.571 ( -1.518 -0.343 -2.046) 2.571 1.595 ( -0.325 1.491 -1.282) 1.993 1.622 ( -1.450 1.058 -1.492) 2.335 1.628 ( 1.247 0.729 -1.103) 1.817 1.660 ( 2.251 2.898 -1.372) 3.918 1.683 ( -0.071 -2.067 -0.845) 2.234 1.705 ( 1.015 2.456 -1.749) 3.181 1.732 ( 1.886 0.938 0.593) 2.188 1.736 ( 1.305 -4.611 -1.201) 4.940 1.762 ( -0.002 0.104 -0.428) 0.441 1.792 ( -0.509 -0.157 0.598) 0.801 1.805 ( 0.718 0.938 -0.577) 1.314 1.835 ( -0.723 0.692 -1.350) 1.680 1.838 ( 1.454 -2.112 -1.516) 2.979 1.859 ( 0.450 1.402 -2.009) 2.491 1.891 ( 1.750 -2.790 -1.658) 3.688 1.941 ( -1.429 -1.239 -1.245) 2.264 1.968 ( -0.805 0.371 -2.036) 2.221 1.995 ( -0.006 1.599 0.260) 1.620 2.009 ( 2.007 -1.707 -0.427) 2.669 2.053 ( -0.472 1.702 -2.199) 2.821 2.065 ( 1.015 0.170 -0.076) 1.032 2.080 ( 0.881 -0.491 -1.651) 1.935 2.115 ( -0.443 0.479 0.871) 1.088 2.128 ( 1.417 -0.502 0.725) 1.669 2.142 ( 1.086 -1.203 -0.622) 1.736 2.171 ( 0.218 1.560 -0.403) 1.626 2.181 ( -1.571 0.434 -1.099) 1.965 2.210 ( -0.312 0.732 -1.652) 1.834 2.216 ( -2.550 -1.372 -1.856) 3.439 2.242 ( -1.748 -0.291 -0.614) 1.875 2.261 ( -2.156 0.569 -1.216) 2.540 2.276 ( 1.794 1.910 -1.517) 3.028 2.320 ( 0.651 -1.835 -1.914) 2.730 2.337 ( 1.983 0.851 -2.059) 2.982 2.360 ( -0.172 1.452 -1.745) 2.276 2.363 ( -0.199 -0.859 -0.321) 0.939 2.379 ( -0.501 -2.118 -0.658) 2.274 2.394 ( -0.486 -0.047 0.393) 0.627 2.414 ( -0.862 -0.645 -0.237) 1.102 2.416 ( 1.997 1.860 -1.282) 3.015 2.439 ( 0.493 0.750 0.301) 0.947 2.447 ( 1.312 -0.993 0.699) 1.788 2.501 ( 1.611 -0.176 -1.545) 2.239 2.533 ( -0.079 1.257 0.660) 1.422 2.542 ( 0.600 0.149 1.703) 1.812 2.603 ( 0.666 -0.384 3.576) 3.658 2.610 ( 2.372 -0.587 4.370) 5.007 2.660 ( 2.719 -0.512 2.490) 3.722 2.708 ( 2.389 0.111 -1.044) 2.609 2.754 ( -0.922 -0.227 -1.741) 1.983 2.792 ( -2.146 -1.795 -0.706) 2.886 2.823 ( 0.130 4.043 -0.219) 4.051 2.845 ( 0.048 -1.385 -0.664) 1.537 2.890 ( 1.625 -3.698 -0.736) 4.106 2.949 ( -1.764 3.994 0.987) 4.477 3.129 ( 2.652 -0.168 0.600) 2.725 3.235 ( -1.561 -0.703 0.286) 1.736 3.291 ( 1.930 -1.155 -1.085) 2.497 3.313 ( 1.785 0.983 -0.510) 2.101 3.378 ( -1.125 -1.996 -0.752) 2.412 3.394 ( -0.394 1.951 -0.429) 2.036 3.436 ( 1.038 0.240 1.196) 1.602 3.461 ( 0.314 0.028 -0.771) 0.833 3.527 ( -0.432 -0.099 1.709) 1.766 3.566 ( -1.872 0.130 -0.478) 1.937 3.590 ( -0.386 0.369 -1.463) 1.557 3.636 ( -1.070 -0.661 -0.303) 1.294 3.659 ( -0.596 -0.066 -0.129) 0.614 3.712 ( -3.877 0.787 1.087) 4.103 3.814 ( 1.178 0.192 -0.201) 1.210 3.827 ( -0.161 -1.116 -0.393) 1.194 3.830 ( 0.991 -0.304 -0.549) 1.173 3.849 ( 0.781 -1.401 0.442) 1.664 3.876 ( 0.141 2.168 0.311) 2.195 3.940 ( -1.296 0.135 2.727) 3.022 4.117 ( 5.231 -0.070 -9.251) 10.627 4.134 ( 0.432 0.007 -2.792) 2.825 4.393 ( 1.471 0.004 -0.282) 1.498 4.449 ( -0.705 -0.011 -2.224) 2.333 4.990 ( -0.569 0.009 1.160) 1.292 4.998 ( -0.456 -0.008 0.724) 0.856 8.688 ( 0.081 -0.010 -0.342) 0.352 8.702 ( -0.479 0.018 -0.302) 0.567 8.792 ( 0.195 -0.157 -0.825) 0.862 8.804 ( -0.272 -0.023 -1.425) 1.451 8.821 ( 1.215 0.027 -1.740) 2.123 8.842 ( 1.824 0.139 -3.574) 4.015 9.485 ( 0.630 -0.063 0.088) 0.639 9.516 ( -0.585 0.184 0.086) 0.620 10.481 ( 0.051 -0.006 -1.652) 1.652 10.492 ( -0.830 0.063 -2.193) 2.346 10.728 ( 5.462 -1.123 -0.993) 5.664 10.941 ( 14.797 1.008 -11.514) 18.776 11.032 ( -6.269 1.070 -3.640) 7.328 11.131 ( 2.106 -1.132 -6.430) 6.860 11.629 ( 2.922 -0.024 14.168) 14.467 12.046 ( -15.942 0.765 15.674) 22.370 12.240 ( 3.464 -0.675 -0.741) 3.606 12.519 ( -11.950 -0.235 2.602) 12.232 12.707 ( 1.381 0.883 0.740) 1.798 12.760 ( 0.124 -0.752 1.902) 2.049 12.791 ( 1.557 -0.144 2.784) 3.193 12.945 ( -4.711 0.213 2.337) 5.264 14.447 ( 0.116 0.025 3.400) 3.402 14.454 ( -0.094 -0.037 0.294) 0.311 ======================= Grid point 27 (9/24) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( -7.134 -0.203 7.757) 10.541 0.455 ( 7.134 0.203 7.757) 10.541 0.566 ( -8.118 -5.259 2.449) 9.978 0.566 ( 8.118 5.259 2.449) 9.978 0.662 ( -3.345 -2.482 1.784) 4.531 0.662 ( 3.345 2.482 1.784) 4.531 0.745 ( -4.850 0.955 3.371) 5.983 0.745 ( 4.850 -0.955 3.371) 5.983 0.823 ( -5.130 -0.143 0.118) 5.133 0.823 ( 5.130 0.143 0.118) 5.133 0.874 ( 2.602 -2.865 -0.100) 3.871 0.874 ( -2.602 2.865 -0.100) 3.871 0.976 ( -0.431 -1.842 1.262) 2.274 0.976 ( 0.431 1.842 1.262) 2.274 1.027 ( 0.319 -2.479 1.147) 2.750 1.027 ( -0.319 2.479 1.147) 2.750 1.100 ( -2.607 -1.752 -1.136) 3.340 1.100 ( 2.607 1.752 -1.136) 3.340 1.155 ( 1.192 -2.768 0.075) 3.015 1.155 ( -1.192 2.768 0.075) 3.015 1.230 ( 0.926 -2.132 -0.018) 2.324 1.230 ( -0.926 2.132 -0.018) 2.324 1.268 ( -1.811 0.296 0.222) 1.848 1.268 ( 1.811 -0.296 0.222) 1.848 1.324 ( -1.250 -4.809 -1.175) 5.106 1.324 ( 1.250 4.809 -1.175) 5.106 1.387 ( -2.362 -2.108 0.797) 3.265 1.387 ( 2.362 2.108 0.797) 3.265 1.463 ( -0.262 -0.600 -0.155) 0.673 1.463 ( 0.262 0.600 -0.155) 0.673 1.512 ( 1.338 -2.276 0.046) 2.640 1.512 ( -1.338 2.276 0.046) 2.640 1.545 ( -0.248 -0.554 -1.282) 1.418 1.545 ( 0.248 0.554 -1.282) 1.418 1.644 ( -1.509 -2.674 -2.066) 3.701 1.644 ( 1.509 2.674 -2.066) 3.701 1.690 ( 0.353 -2.097 -2.121) 3.003 1.690 ( -0.353 2.097 -2.121) 3.003 1.713 ( -0.883 -1.900 -0.619) 2.185 1.713 ( 0.883 1.900 -0.619) 2.185 1.754 ( 0.536 -2.569 0.203) 2.632 1.754 ( -0.536 2.569 0.203) 2.632 1.799 ( 0.496 -1.376 0.400) 1.517 1.799 ( -0.496 1.376 0.400) 1.517 1.841 ( -0.971 -0.657 -1.607) 1.990 1.841 ( 0.971 0.657 -1.607) 1.990 1.899 ( -1.587 -0.428 -0.331) 1.677 1.899 ( 1.587 0.428 -0.331) 1.677 1.931 ( 0.312 -0.646 -2.315) 2.423 1.931 ( -0.312 0.646 -2.315) 2.423 2.015 ( 1.487 -2.991 -1.717) 3.756 2.015 ( -1.487 2.991 -1.717) 3.756 2.067 ( -0.826 -1.171 -1.220) 1.882 2.067 ( 0.826 1.171 -1.220) 1.882 2.085 ( 0.248 -0.428 -1.029) 1.142 2.085 ( -0.248 0.428 -1.029) 1.142 2.155 ( 0.922 -1.444 -0.139) 1.719 2.155 ( -0.922 1.444 -0.139) 1.719 2.165 ( 0.223 -0.361 0.001) 0.424 2.165 ( -0.223 0.361 0.001) 0.424 2.205 ( 1.710 -1.310 0.253) 2.169 2.205 ( -1.710 1.310 0.253) 2.169 2.222 ( -0.841 -1.079 -1.165) 1.797 2.222 ( 0.841 1.079 -1.165) 1.797 2.320 ( -1.870 -2.360 -2.128) 3.687 2.320 ( 1.870 2.360 -2.128) 3.687 2.350 ( 0.328 -1.713 -1.835) 2.531 2.350 ( -0.328 1.713 -1.835) 2.531 2.376 ( -0.203 -0.716 0.219) 0.776 2.376 ( 0.203 0.716 0.219) 0.776 2.395 ( -0.577 -1.679 0.187) 1.785 2.395 ( 0.577 1.679 0.187) 1.785 2.440 ( 0.533 -1.731 -1.674) 2.466 2.440 ( -0.533 1.731 -1.674) 2.466 2.492 ( -1.726 -0.674 0.540) 1.930 2.492 ( 1.726 0.674 0.540) 1.930 2.537 ( -0.629 -1.036 1.756) 2.134 2.537 ( 0.629 1.036 1.756) 2.134 2.654 ( -0.316 -3.058 -0.388) 3.098 2.654 ( 0.316 3.058 -0.388) 3.098 2.687 ( -1.733 -1.283 2.970) 3.670 2.687 ( 1.733 1.283 2.970) 3.670 2.757 ( -0.734 -4.080 -0.802) 4.223 2.757 ( 0.734 4.080 -0.802) 4.223 2.832 ( -0.802 -5.459 -0.035) 5.518 2.832 ( 0.802 5.459 -0.035) 5.518 2.923 ( 1.036 -7.821 -0.462) 7.903 2.923 ( -1.036 7.821 -0.462) 7.903 3.192 ( -2.605 -1.281 0.575) 2.959 3.192 ( 2.605 1.281 0.575) 2.959 3.329 ( -0.908 -2.335 -1.116) 2.742 3.329 ( 0.908 2.335 -1.116) 2.742 3.368 ( 1.276 -3.960 0.095) 4.162 3.368 ( -1.276 3.960 0.095) 4.162 3.460 ( -0.504 -1.002 0.092) 1.125 3.460 ( 0.504 1.002 0.092) 1.125 3.529 ( -0.974 0.382 0.403) 1.122 3.529 ( 0.974 -0.382 0.403) 1.122 3.595 ( -1.316 -0.710 0.120) 1.500 3.595 ( 1.316 0.710 0.120) 1.500 3.669 ( 0.765 -1.673 -0.996) 2.092 3.669 ( -0.765 1.673 -0.996) 2.092 3.821 ( -0.136 -1.366 -0.118) 1.378 3.821 ( 0.136 1.366 -0.118) 1.378 3.864 ( 1.004 -1.354 0.194) 1.697 3.864 ( -1.004 1.354 0.194) 1.697 3.893 ( -2.876 0.441 1.755) 3.398 3.893 ( 2.876 -0.441 1.755) 3.398 4.149 ( -0.026 -0.990 -5.440) 5.530 4.149 ( 0.026 0.990 -5.440) 5.530 4.427 ( -1.484 -0.034 -1.709) 2.264 4.427 ( 1.484 0.034 -1.709) 2.264 4.989 ( -0.310 -0.019 0.874) 0.928 4.989 ( 0.310 0.019 0.874) 0.928 8.693 ( -0.084 -0.612 -0.355) 0.712 8.693 ( 0.084 0.612 -0.355) 0.712 8.797 ( -0.207 0.008 -1.086) 1.106 8.797 ( 0.207 -0.008 -1.086) 1.106 8.846 ( -0.868 0.051 -2.462) 2.611 8.846 ( 0.868 -0.051 -2.462) 2.611 9.501 ( -0.267 -0.422 0.081) 0.506 9.501 ( 0.267 0.422 0.081) 0.506 10.483 ( -0.148 -0.044 -2.279) 2.284 10.483 ( 0.148 0.044 -2.279) 2.284 10.874 ( -7.895 1.243 -2.069) 8.256 10.874 ( 7.895 -1.243 -2.069) 8.256 11.129 ( -3.571 -1.813 -10.270) 11.023 11.129 ( 3.571 1.813 -10.270) 11.023 11.758 ( -10.330 0.372 18.268) 20.990 11.758 ( 10.330 -0.372 18.268) 20.990 12.342 ( -6.191 0.147 -0.945) 6.265 12.342 ( 6.191 -0.147 -0.945) 6.265 12.738 ( -1.569 -1.046 1.125) 2.195 12.738 ( 1.569 1.046 1.125) 2.195 12.861 ( -3.607 -0.071 2.206) 4.229 12.861 ( 3.607 0.071 2.206) 4.229 14.451 ( -0.118 -0.181 1.746) 1.760 14.451 ( 0.118 0.181 1.746) 1.760 ======================= Grid point 31 (10/24) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.300 ( 5.757 3.240 7.523) 10.012 0.391 ( 4.987 1.633 10.184) 11.457 0.587 ( 2.337 -0.193 2.622) 3.518 0.600 ( 0.150 -1.768 4.337) 4.686 0.635 ( -1.090 1.474 1.540) 2.394 0.659 ( -1.870 2.050 3.050) 4.123 0.710 ( -1.447 0.837 2.864) 3.316 0.757 ( 0.327 3.959 1.877) 4.393 0.802 ( 3.249 2.338 2.370) 4.652 0.816 ( -1.033 -5.409 -0.228) 5.512 0.878 ( -1.049 0.587 0.818) 1.454 0.922 ( -6.325 -0.634 0.801) 6.407 0.936 ( -2.912 -5.819 0.500) 6.526 1.002 ( 0.619 -2.863 -1.517) 3.299 1.029 ( -0.691 1.035 -1.357) 1.841 1.045 ( -1.063 -2.066 0.784) 2.452 1.067 ( -1.446 -2.721 0.703) 3.161 1.140 ( -2.570 0.199 -0.056) 2.578 1.152 ( 1.096 -0.493 -0.770) 1.428 1.165 ( -1.276 -0.975 0.018) 1.606 1.227 ( 0.929 -0.897 -0.090) 1.295 1.260 ( -0.047 -1.234 0.897) 1.526 1.263 ( 0.955 0.554 -1.879) 2.179 1.298 ( 1.191 0.160 -0.242) 1.225 1.324 ( 1.539 -1.760 1.099) 2.584 1.333 ( -1.034 -0.377 -0.466) 1.195 1.380 ( -2.468 3.399 -0.148) 4.204 1.407 ( -0.325 1.397 1.133) 1.828 1.430 ( 1.258 0.646 -0.103) 1.418 1.461 ( 0.913 -0.605 0.670) 1.284 1.499 ( 1.757 0.863 -1.292) 2.345 1.529 ( -1.332 3.016 -1.073) 3.467 1.554 ( -0.773 -0.929 -0.860) 1.483 1.583 ( -1.804 -3.917 -0.690) 4.367 1.606 ( 0.682 -0.224 -1.497) 1.660 1.647 ( 1.487 1.450 -0.368) 2.109 1.665 ( -0.917 0.319 -0.694) 1.193 1.669 ( 3.651 -1.607 -1.393) 4.225 1.702 ( -0.046 -0.734 -0.959) 1.208 1.725 ( 0.067 0.807 -1.028) 1.309 1.761 ( -0.268 1.964 -1.524) 2.501 1.781 ( -0.543 -0.136 0.303) 0.637 1.799 ( -0.364 0.490 -0.365) 0.711 1.812 ( 0.764 -1.326 -2.003) 2.521 1.817 ( 0.523 0.592 -0.439) 0.903 1.849 ( -0.363 0.433 -3.039) 3.091 1.857 ( -0.150 0.877 -2.079) 2.261 1.901 ( -1.442 -0.824 1.125) 2.006 1.919 ( -2.043 -0.344 -1.477) 2.544 1.958 ( -0.172 -0.026 -1.003) 1.018 1.993 ( -1.590 0.919 -0.706) 1.967 2.034 ( 1.447 1.538 -1.682) 2.700 2.044 ( -0.732 -1.936 -1.033) 2.313 2.067 ( 0.263 -1.024 -1.871) 2.149 2.096 ( 1.047 1.195 0.042) 1.590 2.112 ( 1.593 -1.188 0.426) 2.032 2.132 ( -0.767 1.936 -1.696) 2.685 2.151 ( 0.988 1.757 0.334) 2.043 2.174 ( 0.123 -1.305 -0.992) 1.644 2.193 ( -0.552 -1.135 -1.645) 2.073 2.200 ( -0.165 -0.312 -1.925) 1.957 2.223 ( 0.012 0.800 -1.232) 1.469 2.251 ( 0.939 -0.289 -0.627) 1.166 2.261 ( -0.522 -1.014 -1.375) 1.786 2.279 ( 2.283 -0.167 -0.885) 2.455 2.292 ( -0.622 -0.350 -1.377) 1.551 2.329 ( -0.386 1.091 -2.031) 2.338 2.343 ( -1.482 -1.150 0.727) 2.011 2.370 ( -0.214 0.426 -0.719) 0.863 2.381 ( -1.533 -0.777 -0.688) 1.851 2.389 ( -0.148 0.958 -1.012) 1.401 2.417 ( 0.314 0.846 -0.108) 0.908 2.433 ( 1.470 -0.265 -0.098) 1.497 2.443 ( 0.515 0.037 1.028) 1.150 2.471 ( -0.285 1.586 -0.109) 1.615 2.499 ( 1.844 0.864 -0.002) 2.037 2.527 ( 1.459 -1.252 -0.477) 1.981 2.541 ( 0.022 -0.468 2.680) 2.721 2.609 ( 0.273 0.459 1.774) 1.853 2.615 ( -0.745 1.541 3.129) 3.566 2.661 ( 1.203 0.297 -0.254) 1.265 2.726 ( -1.209 0.479 1.252) 1.805 2.734 ( -1.490 -1.270 1.825) 2.676 2.762 ( -0.938 -1.031 -0.186) 1.406 2.802 ( -0.650 0.292 1.099) 1.310 2.841 ( 0.085 -1.552 -0.766) 1.732 2.920 ( 2.861 3.647 -4.768) 6.650 3.069 ( 6.941 4.110 -0.097) 8.067 3.140 ( 1.561 1.697 0.468) 2.353 3.234 ( -1.883 0.873 0.476) 2.129 3.262 ( 0.378 -0.492 -0.114) 0.631 3.341 ( -2.351 -1.297 0.087) 2.687 3.364 ( 1.439 1.528 -2.013) 2.908 3.427 ( 2.230 1.373 -0.711) 2.713 3.438 ( 0.855 0.552 1.141) 1.529 3.473 ( 0.919 0.866 0.078) 1.265 3.520 ( -0.679 -0.452 1.464) 1.676 3.543 ( -1.604 -2.116 0.332) 2.676 3.587 ( 0.199 -0.525 -1.787) 1.873 3.624 ( -2.318 -0.636 -1.052) 2.623 3.650 ( -0.265 -0.483 0.101) 0.560 3.686 ( -1.566 -2.645 0.860) 3.192 3.811 ( -0.771 -0.445 -0.564) 1.054 3.824 ( -0.616 0.614 -0.219) 0.897 3.844 ( 1.417 1.963 0.364) 2.448 3.857 ( 1.079 1.150 -0.148) 1.584 3.896 ( 1.386 -0.048 0.560) 1.495 3.936 ( -0.427 -0.882 2.353) 2.549 4.108 ( -0.803 -0.633 -6.105) 6.190 4.140 ( 0.362 0.325 -5.218) 5.240 4.404 ( 0.944 0.930 -0.765) 1.531 4.443 ( -0.620 -0.594 -2.035) 2.209 4.986 ( -0.200 -0.215 1.078) 1.117 4.994 ( -0.359 -0.345 0.686) 0.848 8.685 ( -0.204 -0.191 -0.557) 0.623 8.704 ( 0.175 0.148 -0.164) 0.282 8.786 ( -0.292 -0.071 -1.213) 1.250 8.803 ( -0.472 -0.492 -1.882) 2.002 8.823 ( 0.592 0.595 -1.132) 1.409 8.849 ( 0.220 0.043 -2.373) 2.383 9.493 ( 0.612 0.770 -0.088) 0.987 9.523 ( 0.424 0.075 -0.277) 0.512 10.482 ( 0.094 0.109 -1.818) 1.823 10.490 ( -0.183 -0.295 -2.209) 2.236 10.679 ( -0.305 0.955 -0.170) 1.017 10.907 ( -7.287 -8.253 -2.656) 11.326 11.135 ( 11.646 10.566 -11.901) 19.720 11.241 ( 5.322 6.465 -8.261) 11.763 11.630 ( 0.784 0.874 15.299) 15.344 11.919 ( -10.004 -11.082 17.853) 23.273 12.257 ( 1.660 2.700 -0.354) 3.189 12.440 ( -5.731 -5.707 1.116) 8.164 12.703 ( 0.722 -0.456 0.458) 0.969 12.747 ( -1.928 -0.864 0.848) 2.277 12.818 ( 2.852 3.127 2.689) 5.014 12.932 ( -1.328 -1.680 1.879) 2.849 14.447 ( 0.032 -0.001 2.427) 2.427 14.454 ( 0.005 0.056 1.110) 1.112 ======================= Grid point 32 (11/24) ======================= q-point: (-0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( -4.852 -1.343 6.829) 8.485 0.466 ( -3.125 0.443 4.775) 5.724 0.497 ( 1.129 2.839 7.891) 8.462 0.561 ( 6.081 -3.701 3.632) 7.992 0.622 ( 0.325 0.032 1.361) 1.400 0.670 ( -1.309 -4.141 1.464) 4.583 0.725 ( -1.786 -0.546 2.312) 2.972 0.741 ( 3.689 -1.795 0.933) 4.207 0.808 ( -1.377 -4.628 0.164) 4.831 0.831 ( -2.187 -1.774 0.480) 2.857 0.882 ( 1.447 -3.241 0.145) 3.553 0.897 ( 2.778 2.118 -0.298) 3.506 0.912 ( 2.833 1.678 -0.123) 3.295 0.970 ( -2.588 0.817 -1.376) 3.043 1.000 ( -0.473 -0.428 2.172) 2.264 1.019 ( -2.366 -1.371 0.782) 2.844 1.066 ( -0.847 -2.421 -1.190) 2.827 1.111 ( 3.551 -1.277 -0.057) 3.774 1.148 ( -1.850 1.484 -1.624) 2.874 1.170 ( 0.234 -0.230 1.530) 1.565 1.222 ( -1.025 -0.078 -0.062) 1.030 1.245 ( -0.608 -1.818 0.257) 1.934 1.274 ( 0.229 2.471 -1.870) 3.107 1.289 ( -0.149 1.473 1.186) 1.897 1.313 ( -0.366 2.735 1.568) 3.174 1.336 ( -0.954 0.137 -1.092) 1.457 1.396 ( 2.765 0.187 1.265) 3.046 1.429 ( 1.183 1.756 0.105) 2.120 1.448 ( -0.606 -0.876 1.473) 1.817 1.464 ( -0.653 0.233 0.502) 0.856 1.516 ( 0.993 0.079 -0.392) 1.070 1.522 ( -0.956 -2.090 -0.269) 2.314 1.545 ( -0.077 2.006 -0.141) 2.012 1.582 ( 0.338 1.189 -2.424) 2.721 1.615 ( -1.882 1.000 -0.130) 2.135 1.620 ( 1.782 1.334 -1.023) 2.450 1.672 ( -0.715 -1.054 -2.537) 2.839 1.680 ( -0.896 -0.447 -0.213) 1.023 1.722 ( -2.153 0.938 -0.781) 2.475 1.727 ( 0.367 -0.672 -1.311) 1.518 1.766 ( 1.395 0.023 0.191) 1.408 1.772 ( 0.387 -0.830 -0.760) 1.190 1.790 ( 0.805 -0.875 -0.976) 1.539 1.805 ( -0.503 0.027 -1.073) 1.186 1.833 ( -0.012 0.757 -0.661) 1.005 1.844 ( 0.589 -0.292 -1.963) 2.070 1.871 ( -0.507 -2.826 -3.214) 4.310 1.888 ( 0.846 -0.135 -0.204) 0.881 1.913 ( 0.600 1.435 0.845) 1.770 1.937 ( -0.287 1.042 -1.540) 1.881 1.981 ( 1.485 -2.053 0.213) 2.543 2.029 ( -0.554 -3.621 -2.031) 4.189 2.046 ( 0.198 0.425 -1.523) 1.593 2.075 ( -0.737 0.639 -2.125) 2.338 2.096 ( -0.245 0.273 0.695) 0.786 2.120 ( 0.137 0.521 -0.226) 0.584 2.130 ( -0.734 -1.053 -0.548) 1.396 2.159 ( -0.311 -1.028 -2.158) 2.411 2.174 ( 0.366 0.716 -2.141) 2.287 2.185 ( 0.726 -0.074 -1.589) 1.749 2.208 ( 1.063 2.324 -1.380) 2.904 2.226 ( -1.727 2.035 -0.431) 2.703 2.243 ( -0.642 1.878 0.201) 1.995 2.250 ( 0.611 1.059 -0.056) 1.224 2.285 ( -1.515 0.904 -0.668) 1.887 2.291 ( 0.281 -1.424 -3.295) 3.600 2.325 ( 0.081 -2.405 0.079) 2.407 2.348 ( 1.367 -2.026 -0.070) 2.445 2.360 ( -0.922 -1.622 -0.294) 1.888 2.374 ( 0.600 -0.228 -0.506) 0.818 2.392 ( 0.807 0.001 -0.521) 0.961 2.426 ( 0.221 1.601 -0.177) 1.626 2.427 ( -0.128 1.125 -0.610) 1.286 2.450 ( -0.172 1.025 1.043) 1.473 2.498 ( -0.308 1.618 -0.807) 1.835 2.503 ( 0.495 -0.617 0.567) 0.973 2.533 ( -0.922 -0.380 2.436) 2.632 2.561 ( -2.636 0.099 0.009) 2.637 2.585 ( 2.053 -2.443 1.550) 3.548 2.637 ( 0.688 -2.902 1.381) 3.287 2.669 ( -0.564 -0.269 -0.759) 0.983 2.715 ( -0.122 0.858 2.485) 2.632 2.728 ( 1.828 0.955 -0.771) 2.202 2.744 ( -0.640 -1.766 1.494) 2.400 2.810 ( 0.621 -0.648 0.503) 1.029 2.826 ( -0.937 -0.705 1.176) 1.661 2.957 ( 0.152 5.010 -5.529) 7.463 3.116 ( -0.828 8.698 -0.417) 8.747 3.183 ( -1.230 0.796 0.718) 1.632 3.229 ( 2.326 2.051 1.046) 3.273 3.279 ( -1.603 -2.480 0.001) 2.953 3.296 ( 1.450 -2.691 0.189) 3.063 3.380 ( 0.093 1.986 -2.006) 2.825 3.449 ( -0.565 2.692 0.885) 2.889 3.455 ( 0.145 1.554 -0.363) 1.602 3.487 ( 0.212 1.436 1.054) 1.793 3.510 ( 0.262 -1.215 0.528) 1.351 3.518 ( -0.702 -1.438 0.240) 1.618 3.583 ( -0.341 -0.288 -0.885) 0.991 3.606 ( 0.657 -1.276 -1.296) 1.934 3.631 ( 0.068 -0.260 0.002) 0.269 3.669 ( -0.395 -1.808 0.051) 1.851 3.800 ( 0.137 -0.531 -0.437) 0.701 3.829 ( 0.483 -1.165 0.166) 1.272 3.862 ( 0.288 1.920 0.190) 1.951 3.885 ( -0.657 0.464 0.443) 0.918 3.903 ( 1.534 1.347 0.907) 2.234 3.913 ( -1.735 1.141 1.421) 2.516 4.100 ( 0.103 -3.349 -5.750) 6.655 4.142 ( -0.028 -1.234 -4.664) 4.825 4.424 ( -0.116 -0.143 -1.519) 1.530 4.427 ( 0.121 -0.012 -1.580) 1.584 4.986 ( -0.076 -0.156 0.772) 0.791 4.987 ( 0.076 -0.184 0.778) 0.803 8.682 ( 0.005 -0.319 -0.689) 0.759 8.706 ( -0.012 0.623 -0.084) 0.629 8.789 ( 0.531 -0.605 -1.478) 1.683 8.791 ( -0.467 -0.714 -1.681) 1.885 8.840 ( 0.535 -0.238 -1.322) 1.446 8.842 ( -0.587 -0.341 -1.395) 1.551 9.503 ( 0.146 0.585 -0.442) 0.747 9.523 ( -0.225 1.222 -0.109) 1.247 10.484 ( 0.025 0.135 -2.126) 2.130 10.486 ( -0.060 0.139 -2.151) 2.157 10.749 ( 6.009 -5.932 -0.754) 8.478 10.764 ( -5.902 -6.944 -0.869) 9.155 11.274 ( -2.015 10.282 -10.132) 14.576 11.295 ( 2.101 9.288 -11.050) 14.587 11.704 ( 2.704 -4.371 16.781) 17.551 11.721 ( -3.104 -3.465 17.682) 18.284 12.319 ( 1.863 -0.849 -0.663) 2.152 12.341 ( -1.505 -0.840 -0.113) 1.727 12.712 ( -1.215 -0.864 0.778) 1.681 12.725 ( 1.178 -1.683 0.300) 2.076 12.878 ( 1.148 1.905 2.202) 3.130 12.890 ( -1.168 1.181 1.786) 2.438 14.448 ( -0.013 -0.117 1.562) 1.567 14.455 ( 0.020 0.153 1.840) 1.846 ======================= Grid point 39 (12/24) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( -0.000 -0.000 3.082) 3.082 0.495 ( 0.000 0.000 3.082) 3.082 0.515 ( 0.000 -0.000 9.837) 9.837 0.545 ( -0.000 0.000 10.619) 10.619 0.584 ( 0.000 0.000 0.026) 0.026 0.629 ( 0.000 0.000 -0.828) 0.828 0.629 ( -0.000 0.000 -0.828) 0.828 0.694 ( 0.000 0.000 3.137) 3.137 0.812 ( -0.000 -0.000 -0.036) 0.036 0.812 ( 0.000 0.000 -0.036) 0.036 0.823 ( 0.000 0.000 -0.508) 0.508 0.842 ( 0.000 0.000 0.178) 0.178 0.997 ( -0.000 -0.000 0.972) 0.972 1.001 ( 0.000 -0.000 -1.471) 1.471 1.001 ( 0.000 0.000 -1.471) 1.471 1.036 ( 0.000 -0.000 2.976) 2.976 1.042 ( 0.000 0.000 -2.600) 2.600 1.042 ( 0.000 0.000 -2.600) 2.600 1.120 ( 0.000 0.000 0.580) 0.580 1.169 ( 0.000 0.000 2.001) 2.001 1.247 ( 0.000 0.000 0.329) 0.329 1.247 ( 0.000 0.000 0.329) 0.329 1.310 ( -0.000 0.000 0.703) 0.703 1.310 ( 0.000 0.000 0.703) 0.703 1.321 ( 0.000 0.000 -2.708) 2.708 1.373 ( 0.000 0.000 0.834) 0.834 1.373 ( 0.000 0.000 0.834) 0.834 1.419 ( 0.000 0.000 -0.754) 0.754 1.476 ( 0.000 0.000 1.636) 1.636 1.476 ( 0.000 0.000 1.636) 1.636 1.483 ( 0.000 -0.000 2.029) 2.029 1.503 ( 0.000 0.000 1.691) 1.691 1.584 ( 0.000 0.000 -0.958) 0.958 1.584 ( 0.000 0.000 -0.958) 0.958 1.647 ( 0.000 0.000 -1.921) 1.921 1.655 ( 0.000 0.000 -3.394) 3.394 1.670 ( 0.000 0.000 -0.557) 0.557 1.681 ( 0.000 0.000 0.519) 0.519 1.717 ( 0.000 0.000 -1.748) 1.748 1.737 ( -0.000 0.000 -1.729) 1.729 1.737 ( 0.000 0.000 -1.729) 1.729 1.745 ( 0.000 0.000 1.936) 1.936 1.780 ( 0.000 0.000 -2.465) 2.465 1.805 ( 0.000 0.000 -0.392) 0.392 1.841 ( 0.000 0.000 -2.748) 2.748 1.841 ( 0.000 0.000 -2.748) 2.748 1.890 ( 0.000 -0.000 -1.706) 1.706 1.890 ( 0.000 0.000 -1.706) 1.706 1.912 ( -0.000 0.000 1.947) 1.947 1.951 ( 0.000 -0.000 -1.293) 1.293 1.951 ( 0.000 0.000 -1.293) 1.293 1.952 ( -0.000 0.000 3.837) 3.837 2.057 ( 0.000 0.000 -2.332) 2.332 2.082 ( 0.000 -0.000 -1.939) 1.939 2.095 ( -0.000 -0.000 0.867) 0.867 2.095 ( 0.000 0.000 0.867) 0.867 2.136 ( 0.000 0.000 -3.395) 3.395 2.142 ( 0.000 0.000 -3.447) 3.447 2.190 ( 0.000 0.000 -1.515) 1.515 2.190 ( 0.000 0.000 -1.515) 1.515 2.237 ( 0.000 0.000 -3.037) 3.037 2.250 ( 0.000 0.000 -0.966) 0.966 2.265 ( 0.000 0.000 -0.568) 0.568 2.265 ( 0.000 0.000 -0.568) 0.568 2.270 ( 0.000 -0.000 0.048) 0.048 2.306 ( 0.000 -0.000 1.185) 1.185 2.311 ( -0.000 -0.000 -0.012) 0.012 2.319 ( 0.000 0.000 1.059) 1.059 2.319 ( 0.000 0.000 1.059) 1.059 2.358 ( 0.000 0.000 -1.989) 1.989 2.397 ( 0.000 0.000 -2.742) 2.742 2.454 ( 0.000 -0.000 -0.446) 0.446 2.467 ( 0.000 0.000 0.575) 0.575 2.478 ( -0.000 0.000 0.168) 0.168 2.478 ( 0.000 0.000 0.168) 0.168 2.504 ( 0.000 0.000 0.725) 0.725 2.533 ( 0.000 0.000 3.810) 3.810 2.544 ( 0.000 0.000 1.530) 1.530 2.583 ( 0.000 0.000 -0.132) 0.132 2.583 ( -0.000 0.000 -0.132) 0.132 2.680 ( 0.000 0.000 -1.025) 1.025 2.723 ( 0.000 0.000 1.801) 1.801 2.731 ( 0.000 0.000 0.098) 0.098 2.731 ( 0.000 0.000 0.098) 0.098 2.795 ( 0.000 0.000 0.141) 0.141 2.830 ( 0.000 0.000 2.617) 2.617 3.008 ( 0.000 0.000 -6.379) 6.379 3.218 ( -0.000 0.000 -0.156) 0.156 3.218 ( 0.000 0.000 -0.156) 0.156 3.230 ( 0.000 -0.000 2.127) 2.127 3.257 ( 0.000 0.000 0.197) 0.197 3.261 ( 0.000 0.000 0.751) 0.751 3.400 ( 0.000 0.000 -2.351) 2.351 3.481 ( 0.000 -0.000 1.536) 1.536 3.487 ( 0.000 0.000 -0.231) 0.231 3.487 ( -0.000 0.000 -0.231) 0.231 3.498 ( 0.000 0.000 1.236) 1.236 3.512 ( 0.000 0.000 2.116) 2.116 3.576 ( 0.000 0.000 -2.277) 2.277 3.576 ( 0.000 0.000 -2.277) 2.277 3.639 ( 0.000 0.000 0.356) 0.356 3.639 ( 0.000 0.000 0.356) 0.356 3.792 ( 0.000 0.000 -0.457) 0.457 3.816 ( 0.000 0.000 0.721) 0.721 3.889 ( 0.000 0.000 0.320) 0.320 3.889 ( 0.000 0.000 0.320) 0.320 3.926 ( 0.000 0.000 0.902) 0.902 3.926 ( 0.000 0.000 0.902) 0.902 4.051 ( -0.000 0.000 -6.477) 6.477 4.124 ( 0.000 0.000 -4.071) 4.071 4.423 ( 0.000 0.000 -1.435) 1.435 4.427 ( 0.000 0.000 -1.468) 1.468 4.984 ( 0.000 0.000 0.681) 0.681 4.984 ( 0.000 0.000 0.681) 0.681 8.679 ( 0.000 0.000 -0.841) 0.841 8.714 ( 0.000 0.000 0.005) 0.005 8.780 ( 0.000 0.000 -1.729) 1.729 8.780 ( 0.000 0.000 -1.729) 1.729 8.838 ( 0.000 0.000 -0.709) 0.709 8.838 ( 0.000 0.000 -0.709) 0.709 9.511 ( 0.000 0.000 -0.842) 0.842 9.538 ( 0.000 0.000 -0.289) 0.289 10.486 ( 0.000 0.000 -1.923) 1.923 10.488 ( 0.000 0.000 -2.030) 2.030 10.686 ( 0.000 0.000 0.259) 0.259 10.686 ( 0.000 0.000 0.259) 0.259 11.411 ( 0.000 0.000 -13.043) 13.043 11.411 ( 0.000 -0.000 -13.043) 13.043 11.630 ( -0.000 0.000 18.297) 18.297 11.667 ( 0.000 0.000 18.532) 18.532 12.310 ( 0.000 0.000 -0.316) 0.316 12.329 ( 0.000 0.000 0.449) 0.449 12.704 ( 0.000 0.000 0.172) 0.172 12.704 ( 0.000 0.000 0.172) 0.172 12.902 ( 0.000 0.000 1.745) 1.745 12.902 ( 0.000 0.000 1.745) 1.745 14.446 ( 0.000 0.000 1.473) 1.473 14.456 ( 0.000 0.000 1.843) 1.843 ======================= Grid point 50 (13/24) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( 0.000 0.000 7.898) 7.898 0.380 ( 0.000 -0.000 7.898) 7.898 0.550 ( 0.000 0.000 -0.076) 0.076 0.550 ( 0.000 0.000 -0.076) 0.076 0.720 ( 0.000 -0.000 10.356) 10.356 0.793 ( -0.000 0.000 3.288) 3.288 0.793 ( 0.000 0.000 3.288) 3.288 0.805 ( 0.000 -0.000 4.145) 4.145 0.891 ( 0.000 0.000 2.119) 2.119 0.924 ( 0.000 0.000 -0.025) 0.025 0.924 ( 0.000 0.000 -0.025) 0.025 0.942 ( 0.000 0.000 -1.405) 1.405 0.992 ( 0.000 0.000 -0.596) 0.596 0.992 ( 0.000 0.000 -0.596) 0.596 1.058 ( -0.000 0.000 1.859) 1.859 1.084 ( 0.000 0.000 -4.239) 4.239 1.084 ( 0.000 0.000 -4.239) 4.239 1.184 ( -0.000 0.000 2.302) 2.302 1.198 ( 0.000 0.000 0.184) 0.184 1.198 ( -0.000 0.000 0.184) 0.184 1.202 ( 0.000 0.000 5.822) 5.822 1.241 ( 0.000 0.000 -1.714) 1.714 1.241 ( 0.000 0.000 -1.714) 1.714 1.268 ( 0.000 0.000 0.568) 0.568 1.273 ( 0.000 0.000 -0.369) 0.369 1.315 ( 0.000 0.000 -1.908) 1.908 1.383 ( 0.000 0.000 -0.009) 0.009 1.383 ( 0.000 0.000 -0.009) 0.009 1.443 ( 0.000 0.000 -2.693) 2.693 1.485 ( 0.000 0.000 2.082) 2.082 1.485 ( 0.000 0.000 -0.952) 0.952 1.485 ( 0.000 0.000 -0.952) 0.952 1.541 ( 0.000 0.000 -1.445) 1.445 1.541 ( 0.000 0.000 -1.445) 1.445 1.572 ( 0.000 0.000 -2.148) 2.148 1.632 ( 0.000 0.000 -1.857) 1.857 1.669 ( 0.000 0.000 0.724) 0.724 1.669 ( 0.000 0.000 0.724) 0.724 1.686 ( 0.000 0.000 0.334) 0.334 1.705 ( 0.000 0.000 -0.408) 0.408 1.733 ( 0.000 0.000 -0.038) 0.038 1.733 ( 0.000 0.000 -0.038) 0.038 1.746 ( 0.000 0.000 1.024) 1.024 1.798 ( -0.000 0.000 -2.778) 2.778 1.798 ( 0.000 0.000 -2.778) 2.778 1.853 ( -0.000 0.000 0.860) 0.860 1.860 ( 0.000 -0.000 2.028) 2.028 1.860 ( 0.000 0.000 2.028) 2.028 1.868 ( 0.000 0.000 0.414) 0.414 1.956 ( 0.000 0.000 -3.653) 3.653 1.986 ( 0.000 0.000 -2.920) 2.920 2.001 ( 0.000 0.000 -2.621) 2.621 2.001 ( 0.000 0.000 -2.621) 2.621 2.047 ( 0.000 0.000 0.071) 0.071 2.063 ( 0.000 0.000 1.191) 1.191 2.110 ( 0.000 0.000 -1.936) 1.936 2.110 ( -0.000 0.000 -1.936) 1.936 2.148 ( 0.000 0.000 -1.064) 1.064 2.150 ( 0.000 0.000 2.878) 2.878 2.172 ( 0.000 0.000 -1.128) 1.128 2.172 ( 0.000 0.000 -1.128) 1.128 2.204 ( 0.000 0.000 -2.022) 2.022 2.223 ( 0.000 0.000 -1.776) 1.776 2.242 ( 0.000 0.000 0.430) 0.430 2.242 ( -0.000 0.000 0.430) 0.430 2.301 ( 0.000 0.000 0.692) 0.692 2.302 ( 0.000 0.000 -3.038) 3.038 2.336 ( 0.000 0.000 -0.744) 0.744 2.336 ( 0.000 0.000 -0.744) 0.744 2.374 ( -0.000 0.000 -1.513) 1.513 2.405 ( 0.000 0.000 0.679) 0.679 2.405 ( -0.000 0.000 0.679) 0.679 2.406 ( -0.000 0.000 -2.591) 2.591 2.424 ( 0.000 0.000 0.179) 0.179 2.424 ( 0.000 -0.000 0.179) 0.179 2.437 ( 0.000 -0.000 0.042) 0.042 2.552 ( 0.000 0.000 -0.462) 0.462 2.564 ( 0.000 -0.000 0.728) 0.728 2.585 ( 0.000 0.000 -0.836) 0.836 2.705 ( 0.000 -0.000 4.561) 4.561 2.705 ( 0.000 -0.000 4.561) 4.561 2.726 ( 0.000 0.000 5.700) 5.700 2.736 ( 0.000 0.000 -0.646) 0.646 2.792 ( 0.000 0.000 -2.114) 2.114 2.829 ( -0.000 -0.000 -1.037) 1.037 2.829 ( 0.000 -0.000 -1.037) 1.037 2.838 ( 0.000 0.000 -1.521) 1.521 3.000 ( -0.000 0.000 0.566) 0.566 3.112 ( 0.000 0.000 0.352) 0.352 3.272 ( -0.000 0.000 0.664) 0.664 3.272 ( 0.000 0.000 0.664) 0.664 3.273 ( 0.000 -0.000 -0.226) 0.226 3.373 ( 0.000 0.000 -0.941) 0.941 3.373 ( -0.000 0.000 -0.941) 0.941 3.433 ( 0.000 0.000 -1.008) 1.008 3.465 ( -0.000 0.000 1.609) 1.609 3.538 ( 0.000 0.000 -1.867) 1.867 3.538 ( 0.000 0.000 -1.867) 1.867 3.589 ( 0.000 0.000 2.212) 2.212 3.666 ( 0.000 0.000 0.074) 0.074 3.666 ( 0.000 0.000 0.074) 0.074 3.734 ( 0.000 -0.000 -1.418) 1.418 3.809 ( 0.000 -0.000 -0.398) 0.398 3.809 ( -0.000 0.000 -0.398) 0.398 3.862 ( 0.000 0.000 -0.318) 0.318 3.862 ( 0.000 0.000 -0.318) 0.318 3.879 ( 0.000 0.000 -1.115) 1.115 3.886 ( -0.000 0.000 2.454) 2.454 4.028 ( -0.000 0.000 1.801) 1.801 4.066 ( 0.000 -0.000 -4.415) 4.415 4.389 ( 0.000 0.000 0.445) 0.445 4.412 ( -0.000 0.000 -1.662) 1.662 5.012 ( -0.000 0.000 0.533) 0.533 5.017 ( 0.000 0.000 0.402) 0.402 8.683 ( 0.000 0.000 -0.269) 0.269 8.703 ( 0.000 -0.000 -0.173) 0.173 8.770 ( 0.000 0.000 -1.178) 1.178 8.770 ( 0.000 0.000 -1.178) 1.178 8.777 ( 0.000 0.000 -1.086) 1.086 8.777 ( 0.000 0.000 -1.086) 1.086 9.479 ( 0.000 -0.000 0.049) 0.049 9.525 ( 0.000 -0.000 0.104) 0.104 10.465 ( 0.000 -0.000 -0.245) 0.245 10.506 ( 0.000 0.000 -0.882) 0.882 10.659 ( -0.000 0.000 -0.225) 0.225 10.659 ( 0.000 0.000 -0.225) 0.225 10.999 ( 0.000 0.000 -4.682) 4.682 10.999 ( 0.000 0.000 -4.682) 4.682 11.850 ( -0.000 0.000 9.863) 9.863 12.201 ( 0.000 0.000 0.426) 0.426 12.274 ( 0.000 -0.000 1.241) 1.241 12.703 ( 0.000 0.000 0.930) 0.930 12.703 ( 0.000 0.000 0.930) 0.930 12.821 ( 0.000 0.000 1.118) 1.118 12.821 ( 0.000 0.000 1.118) 1.118 13.018 ( -0.000 0.000 -1.916) 1.916 14.449 ( 0.000 0.000 -0.301) 0.301 14.533 ( -0.000 0.000 3.636) 3.636 ======================= Grid point 51 (14/24) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 6.420 4.036 5.633) 9.447 0.467 ( 6.251 -2.488 6.274) 9.199 0.594 ( 4.228 2.356 0.750) 4.898 0.634 ( 5.706 -1.899 -0.053) 6.014 0.703 ( -0.474 -0.892 2.521) 2.716 0.731 ( -3.904 0.516 4.257) 5.799 0.785 ( -1.022 -1.877 5.041) 5.475 0.842 ( -2.488 1.260 1.547) 3.189 0.852 ( -0.671 -0.512 2.425) 2.568 0.889 ( -2.546 -1.096 3.586) 4.533 0.899 ( -1.839 1.312 0.305) 2.279 0.919 ( -3.376 -0.513 -0.701) 3.486 0.962 ( -0.047 -2.384 -0.325) 2.407 1.000 ( 0.187 2.176 -1.245) 2.513 1.043 ( 0.067 -0.272 -1.360) 1.388 1.073 ( -1.595 0.595 -2.219) 2.797 1.095 ( -0.030 -1.657 0.447) 1.717 1.135 ( -3.452 1.400 1.064) 3.874 1.155 ( -2.813 0.457 1.158) 3.076 1.198 ( -0.330 -0.204 0.217) 0.444 1.212 ( 0.437 2.491 -1.090) 2.754 1.228 ( 0.093 -0.708 1.032) 1.255 1.267 ( 1.312 0.078 -1.458) 1.963 1.283 ( 1.032 -0.431 -0.047) 1.119 1.302 ( -0.348 -2.033 -0.737) 2.191 1.328 ( -0.269 2.003 -0.725) 2.147 1.352 ( 0.171 -1.959 -2.097) 2.875 1.414 ( -0.698 0.196 0.971) 1.212 1.440 ( 1.134 1.528 1.724) 2.568 1.450 ( 2.038 1.057 0.549) 2.360 1.478 ( -0.753 -0.537 -0.666) 1.140 1.520 ( -1.018 -0.958 0.421) 1.460 1.527 ( 1.563 -1.783 -1.825) 2.992 1.562 ( 1.678 1.174 -1.395) 2.478 1.613 ( -1.259 -0.184 -0.411) 1.337 1.616 ( 0.095 0.928 -0.514) 1.064 1.632 ( -0.043 1.879 -0.687) 2.001 1.663 ( -0.518 -1.991 -0.817) 2.214 1.676 ( -1.038 0.098 -0.594) 1.200 1.711 ( -0.929 -1.246 -1.655) 2.270 1.729 ( 1.159 0.320 -0.636) 1.360 1.735 ( 0.706 -0.372 -1.308) 1.532 1.773 ( 0.852 1.054 -0.910) 1.633 1.794 ( 0.182 0.212 -2.362) 2.378 1.823 ( 0.167 -0.112 -0.292) 0.354 1.826 ( 1.298 1.149 0.477) 1.798 1.842 ( -0.753 2.706 0.585) 2.870 1.883 ( 1.602 -5.290 0.973) 5.612 1.912 ( -1.256 0.096 -1.995) 2.359 1.938 ( -1.949 -0.188 -1.024) 2.209 1.976 ( -0.834 -1.152 -1.994) 2.449 1.995 ( -1.307 0.233 -2.612) 2.930 2.017 ( 2.548 0.131 -0.522) 2.604 2.035 ( 1.682 0.841 -2.311) 2.980 2.063 ( 0.051 1.760 0.266) 1.781 2.107 ( -1.641 0.777 -0.794) 1.982 2.141 ( -0.912 0.097 -0.949) 1.320 2.145 ( 1.182 0.030 -0.122) 1.189 2.152 ( 1.542 -3.729 1.407) 4.273 2.164 ( -1.080 0.198 -1.707) 2.029 2.185 ( 1.323 -0.474 -0.469) 1.482 2.201 ( -0.098 0.534 0.081) 0.549 2.227 ( 0.074 0.569 -0.835) 1.014 2.245 ( 0.088 0.319 -0.388) 0.510 2.255 ( -0.601 0.528 -1.408) 1.619 2.283 ( -1.347 0.671 -0.879) 1.743 2.294 ( 1.330 0.707 -0.640) 1.636 2.323 ( 0.188 0.185 -1.146) 1.176 2.347 ( 0.863 -1.215 -0.890) 1.736 2.354 ( -0.531 -1.178 -1.499) 1.979 2.384 ( -0.826 1.897 -1.098) 2.342 2.405 ( 1.186 -1.382 0.079) 1.822 2.424 ( 0.992 1.607 0.691) 2.011 2.445 ( -0.375 -0.365 0.135) 0.541 2.464 ( 2.534 -0.846 0.736) 2.771 2.491 ( 2.306 0.640 0.043) 2.393 2.549 ( -0.421 0.855 1.171) 1.510 2.563 ( -0.614 -0.426 -0.080) 0.752 2.613 ( 2.869 -0.770 -1.486) 3.322 2.695 ( -1.121 2.079 1.494) 2.795 2.710 ( 0.844 -1.859 3.630) 4.165 2.721 ( 1.229 -0.868 2.392) 2.825 2.733 ( -0.331 0.766 -0.400) 0.925 2.783 ( -2.587 0.132 -0.518) 2.642 2.809 ( 1.377 0.488 -0.132) 1.467 2.838 ( 0.009 1.647 -0.212) 1.660 2.868 ( 2.030 -4.401 -1.449) 5.058 2.972 ( -3.041 2.798 0.725) 4.195 3.138 ( 2.872 -0.659 0.225) 2.955 3.241 ( -1.414 -0.532 0.319) 1.544 3.282 ( 0.993 1.386 0.111) 1.709 3.314 ( 1.919 -0.984 0.328) 2.181 3.360 ( -1.201 -1.674 -0.960) 2.272 3.377 ( -0.029 1.595 -0.955) 1.860 3.439 ( 0.672 -0.251 -0.869) 1.127 3.462 ( 0.130 0.488 0.902) 1.034 3.538 ( -0.033 -0.095 -0.974) 0.979 3.562 ( 1.206 0.224 -0.306) 1.264 3.576 ( -0.761 -0.042 1.170) 1.397 3.636 ( -1.984 -0.865 0.207) 2.174 3.658 ( -0.845 0.622 0.046) 1.050 3.703 ( -3.200 0.248 -1.241) 3.442 3.816 ( 0.427 0.707 -0.484) 0.957 3.823 ( 0.937 -1.198 0.051) 1.522 3.833 ( 0.645 0.489 1.134) 1.394 3.861 ( 0.882 -1.081 0.441) 1.464 3.890 ( 0.111 1.107 1.470) 1.844 3.943 ( 1.508 -0.223 -2.665) 3.070 4.024 ( 0.137 0.153 -0.217) 0.299 4.056 ( -0.824 -0.119 -4.555) 4.631 4.393 ( 0.400 -0.006 0.088) 0.410 4.410 ( -0.237 0.003 -1.423) 1.442 5.007 ( -0.324 0.007 0.630) 0.709 5.012 ( -0.395 -0.007 0.522) 0.654 8.682 ( 0.010 -0.014 -0.258) 0.258 8.696 ( -0.560 0.041 -0.254) 0.616 8.772 ( 0.031 -0.392 -1.431) 1.484 8.773 ( 0.023 0.168 -0.857) 0.873 8.785 ( 0.851 0.363 -1.591) 1.840 8.792 ( 1.023 -0.158 -1.554) 1.867 9.486 ( 0.650 -0.026 0.070) 0.655 9.518 ( -0.605 0.052 0.102) 0.616 10.460 ( -0.366 -0.017 -0.381) 0.528 10.466 ( -1.525 0.096 -0.604) 1.643 10.708 ( 4.580 -1.180 -0.724) 4.785 10.809 ( 9.999 1.091 -3.405) 10.619 10.949 ( -4.579 1.103 -3.867) 6.094 11.005 ( 0.104 -1.123 -5.257) 5.376 11.901 ( 5.172 0.021 10.758) 11.936 12.217 ( -1.720 0.889 2.486) 3.151 12.232 ( -0.858 -0.933 1.415) 1.900 12.548 ( -13.483 -0.231 0.904) 13.515 12.722 ( 1.626 0.524 0.736) 1.860 12.798 ( -1.574 -0.474 1.511) 2.233 12.840 ( 2.208 0.278 1.822) 2.876 12.971 ( -3.254 -0.063 0.464) 3.287 14.460 ( 1.068 -0.032 0.256) 1.099 14.519 ( -1.240 0.017 3.096) 3.335 ======================= Grid point 52 (15/24) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( -2.002 -0.811 3.321) 3.961 0.566 ( 2.002 0.811 3.321) 3.961 0.637 ( -3.200 -3.019 3.980) 5.932 0.637 ( 3.200 3.019 3.980) 5.932 0.705 ( -5.222 -2.587 1.948) 6.144 0.705 ( 5.222 2.587 1.948) 6.144 0.793 ( -3.877 -0.797 -0.952) 4.071 0.793 ( 3.877 0.797 -0.952) 4.071 0.833 ( 2.166 -2.287 1.273) 3.398 0.833 ( -2.166 2.287 1.273) 3.398 0.883 ( -1.090 -1.770 1.717) 2.696 0.883 ( 1.090 1.770 1.717) 2.696 0.994 ( 0.879 -4.304 0.183) 4.397 0.994 ( -0.879 4.304 0.183) 4.397 1.041 ( -0.180 -1.003 0.469) 1.121 1.041 ( 0.180 1.003 0.469) 1.121 1.102 ( -2.109 -3.182 0.731) 3.887 1.102 ( 2.109 3.182 0.731) 3.887 1.141 ( -0.012 -3.746 -0.430) 3.771 1.141 ( 0.012 3.746 -0.430) 3.771 1.241 ( 0.148 -1.689 0.362) 1.734 1.241 ( -0.148 1.689 0.362) 1.734 1.261 ( -0.845 -2.631 -0.351) 2.785 1.261 ( 0.845 2.631 -0.351) 2.785 1.310 ( -0.979 -2.187 0.003) 2.396 1.310 ( 0.979 2.187 0.003) 2.396 1.381 ( -1.252 -2.283 -1.442) 2.977 1.381 ( 1.252 2.283 -1.442) 2.977 1.470 ( -1.190 -1.390 0.848) 2.017 1.470 ( 1.190 1.390 0.848) 2.017 1.516 ( -2.362 -2.529 0.238) 3.469 1.516 ( 2.362 2.529 0.238) 3.469 1.536 ( -3.479 0.100 0.635) 3.538 1.536 ( 3.479 -0.100 0.635) 3.538 1.614 ( -1.985 -2.603 -1.084) 3.448 1.614 ( 1.985 2.603 -1.084) 3.448 1.642 ( -0.063 -2.337 -1.939) 3.037 1.642 ( 0.063 2.337 -1.939) 3.037 1.687 ( -1.637 -0.338 -1.580) 2.300 1.687 ( 1.637 0.338 -1.580) 2.300 1.745 ( 1.069 -2.156 -1.343) 2.756 1.745 ( -1.069 2.156 -1.343) 2.756 1.782 ( -1.691 0.662 -1.002) 2.074 1.782 ( 1.691 -0.662 -1.002) 2.074 1.830 ( 0.471 -2.532 0.215) 2.584 1.830 ( -0.471 2.532 0.215) 2.584 1.881 ( -1.881 -0.582 -0.962) 2.192 1.881 ( 1.881 0.582 -0.962) 2.192 1.895 ( 0.050 -1.425 -1.266) 1.907 1.895 ( -0.050 1.425 -1.266) 1.907 1.983 ( 0.415 -1.782 -1.963) 2.683 1.983 ( -0.415 1.782 -1.963) 2.683 2.048 ( 0.092 -3.041 -1.601) 3.438 2.048 ( -0.092 3.041 -1.601) 3.438 2.065 ( -0.723 -0.202 0.776) 1.080 2.065 ( 0.723 0.202 0.776) 1.080 2.141 ( -0.605 -1.074 -0.746) 1.441 2.141 ( 0.605 1.074 -0.746) 1.441 2.173 ( -0.832 -2.332 -0.224) 2.486 2.173 ( 0.832 2.332 -0.224) 2.486 2.201 ( 0.847 -1.177 -0.020) 1.450 2.201 ( -0.847 1.177 -0.020) 1.450 2.232 ( 0.413 -1.429 1.347) 2.006 2.232 ( -0.413 1.429 1.347) 2.006 2.256 ( 0.308 -1.394 -2.721) 3.072 2.256 ( -0.308 1.394 -2.721) 3.072 2.320 ( -2.059 -2.603 -1.377) 3.593 2.320 ( 2.059 2.603 -1.377) 3.593 2.353 ( 0.382 -2.170 -1.769) 2.826 2.353 ( -0.382 2.170 -1.769) 2.826 2.395 ( 0.275 -0.459 -0.035) 0.536 2.395 ( -0.275 0.459 -0.035) 0.536 2.443 ( -1.039 -1.491 1.271) 2.218 2.443 ( 1.039 1.491 1.271) 2.218 2.504 ( -0.754 -0.876 0.525) 1.269 2.504 ( 0.754 0.876 0.525) 1.269 2.547 ( -0.725 -1.537 -0.766) 1.864 2.547 ( 0.725 1.537 -0.766) 1.864 2.663 ( 0.822 -2.199 1.542) 2.809 2.663 ( -0.822 2.199 1.542) 2.809 2.724 ( -1.026 -1.109 0.023) 1.511 2.724 ( 1.026 1.109 0.023) 1.511 2.752 ( 0.293 -2.951 0.756) 3.060 2.752 ( -0.293 2.951 0.756) 3.060 2.832 ( -0.328 -1.374 0.068) 1.415 2.832 ( 0.328 1.374 0.068) 1.415 2.912 ( 2.017 -7.186 -0.642) 7.492 2.912 ( -2.017 7.186 -0.642) 7.492 3.201 ( -1.942 -1.046 0.309) 2.227 3.201 ( 1.942 1.046 0.309) 2.227 3.314 ( -1.811 -1.891 -0.380) 2.646 3.314 ( 1.811 1.891 -0.380) 2.646 3.361 ( 1.395 -2.981 -0.593) 3.344 3.361 ( -1.395 2.981 -0.593) 3.344 3.459 ( 0.548 -0.673 -0.102) 0.874 3.459 ( -0.548 0.673 -0.102) 0.874 3.544 ( -0.837 -0.337 0.760) 1.180 3.544 ( 0.837 0.337 0.760) 1.180 3.599 ( -1.545 -0.660 0.197) 1.692 3.599 ( 1.545 0.660 0.197) 1.692 3.654 ( 0.383 -1.446 -0.391) 1.546 3.654 ( -0.383 1.446 -0.391) 1.546 3.823 ( -0.239 -1.475 0.265) 1.518 3.823 ( 0.239 1.475 0.265) 1.518 3.864 ( 1.059 -1.465 -0.056) 1.808 3.864 ( -1.059 1.465 -0.056) 1.808 3.921 ( -2.470 0.307 0.535) 2.545 3.921 ( 2.470 -0.307 0.535) 2.545 4.039 ( -0.603 -0.723 -4.320) 4.422 4.039 ( 0.603 0.723 -4.320) 4.422 4.402 ( -0.442 0.004 -0.741) 0.863 4.402 ( 0.442 -0.004 -0.741) 0.863 5.005 ( -0.142 -0.018 0.636) 0.652 5.005 ( 0.142 0.018 0.636) 0.652 8.685 ( -0.082 -0.557 -0.297) 0.636 8.685 ( 0.082 0.557 -0.297) 0.636 8.772 ( 0.033 -0.394 -1.152) 1.218 8.772 ( -0.033 0.394 -1.152) 1.218 8.800 ( -0.331 -0.333 -1.808) 1.868 8.800 ( 0.331 0.333 -1.808) 1.868 9.503 ( -0.523 -0.279 0.093) 0.600 9.503 ( 0.523 0.279 0.093) 0.600 10.454 ( -0.081 -0.061 -0.645) 0.653 10.454 ( 0.081 0.061 -0.645) 0.653 10.828 ( -6.470 1.593 -2.101) 6.987 10.828 ( 6.470 -1.593 -2.101) 6.987 10.968 ( -4.551 -1.596 -5.580) 7.376 10.968 ( 4.551 1.596 -5.580) 7.376 12.062 ( -9.707 0.040 10.924) 14.614 12.062 ( 9.707 -0.040 10.924) 14.614 12.316 ( -7.055 0.088 -1.283) 7.171 12.316 ( 7.055 -0.088 -1.283) 7.171 12.761 ( -1.984 -0.521 0.965) 2.267 12.761 ( 1.984 0.521 0.965) 2.267 12.902 ( -3.376 -0.223 1.582) 3.735 12.902 ( 3.376 0.223 1.582) 3.735 14.489 ( -1.534 -0.012 1.661) 2.261 14.489 ( 1.534 0.012 1.661) 2.261 ======================= Grid point 56 (16/24) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 4.317 1.798 6.647) 8.127 0.529 ( 3.066 0.514 4.555) 5.515 0.601 ( 2.399 1.373 -0.167) 2.769 0.672 ( 0.117 1.496 1.173) 1.904 0.706 ( -2.262 1.431 2.230) 3.484 0.712 ( -2.641 -2.285 3.007) 4.609 0.778 ( -2.624 -1.793 0.246) 3.188 0.791 ( 0.590 -1.719 2.175) 2.834 0.830 ( -2.220 -1.950 2.415) 3.817 0.868 ( -0.292 -0.711 3.799) 3.876 0.880 ( -2.160 -1.516 -1.157) 2.881 0.915 ( -4.328 0.241 0.302) 4.345 0.956 ( -1.804 -2.270 1.210) 3.142 0.983 ( -1.900 0.762 -1.393) 2.476 1.011 ( 0.902 -1.678 0.152) 1.911 1.037 ( -0.367 -3.477 -0.623) 3.552 1.097 ( -3.482 -1.750 0.303) 3.909 1.122 ( 0.397 -3.625 0.128) 3.649 1.146 ( 0.331 1.360 -0.125) 1.406 1.176 ( 0.858 -0.126 0.454) 0.979 1.222 ( -1.561 1.551 -0.678) 2.303 1.233 ( 1.122 0.895 -0.265) 1.460 1.269 ( 0.892 0.210 -0.549) 1.068 1.296 ( 2.718 0.828 -1.235) 3.098 1.320 ( -1.470 -2.614 1.256) 3.252 1.345 ( 1.972 0.265 0.582) 2.073 1.375 ( -0.945 2.490 -0.535) 2.716 1.412 ( -0.389 2.889 -0.311) 2.931 1.443 ( 2.922 0.875 1.058) 3.228 1.482 ( 3.991 0.895 1.024) 4.217 1.485 ( 0.499 0.560 0.583) 0.950 1.518 ( -1.576 1.975 -0.397) 2.557 1.520 ( 0.085 -0.174 -1.157) 1.174 1.569 ( -0.486 -0.648 -1.329) 1.556 1.590 ( -0.649 -2.440 0.875) 2.672 1.636 ( 0.239 1.762 -0.700) 1.911 1.640 ( 2.044 -0.485 -2.069) 2.948 1.660 ( -1.276 -0.501 -0.022) 1.371 1.674 ( -0.312 0.901 -0.905) 1.314 1.697 ( 0.293 -0.668 -1.675) 1.827 1.727 ( 0.197 0.775 -1.379) 1.594 1.755 ( -0.606 0.622 -1.766) 1.968 1.775 ( 0.992 -1.573 -1.151) 2.187 1.782 ( 0.381 -0.745 -1.875) 2.054 1.811 ( 1.643 0.308 -0.399) 1.719 1.816 ( -0.646 0.125 0.648) 0.923 1.836 ( -1.102 1.493 -0.090) 1.858 1.898 ( -0.799 -0.061 -1.013) 1.292 1.913 ( -2.242 -1.452 0.584) 2.734 1.950 ( -0.243 -0.319 -1.631) 1.679 1.971 ( -1.760 3.012 -0.856) 3.592 1.986 ( 0.001 -2.738 -2.355) 3.611 2.005 ( -0.138 -1.021 -2.894) 3.072 2.032 ( -0.692 -0.369 -1.563) 1.749 2.074 ( 3.078 1.921 -1.597) 3.964 2.091 ( 0.145 -1.618 -0.132) 1.630 2.124 ( -0.699 0.312 -0.381) 0.855 2.138 ( -0.748 -1.275 -1.337) 1.993 2.168 ( -2.469 0.792 -1.164) 2.842 2.174 ( 0.356 0.890 0.100) 0.964 2.193 ( -0.024 -0.444 1.507) 1.571 2.204 ( 1.618 0.508 -0.319) 1.725 2.226 ( -0.778 -0.243 -1.445) 1.659 2.240 ( 0.049 -1.377 -1.634) 2.137 2.263 ( 0.688 0.029 -0.319) 0.759 2.276 ( 0.809 0.416 0.885) 1.269 2.306 ( -0.546 1.141 -0.948) 1.581 2.321 ( 0.163 0.160 -1.622) 1.638 2.348 ( 2.282 -0.133 -1.322) 2.641 2.359 ( 0.156 -0.210 -0.595) 0.650 2.380 ( -0.680 1.137 0.053) 1.326 2.424 ( 1.464 0.538 0.136) 1.566 2.439 ( 1.531 0.411 0.890) 1.818 2.452 ( 0.226 0.846 -0.105) 0.882 2.495 ( 1.128 1.156 0.541) 1.703 2.497 ( -0.606 1.775 1.367) 2.321 2.541 ( 2.341 -1.556 1.353) 3.119 2.565 ( -0.267 0.098 -0.467) 0.547 2.613 ( -1.005 0.767 -1.506) 1.966 2.653 ( -1.829 -1.567 2.221) 3.276 2.702 ( -0.522 -1.409 2.112) 2.592 2.726 ( -0.788 0.589 0.324) 1.036 2.766 ( -1.042 -2.585 -0.447) 2.823 2.780 ( -0.360 0.505 1.298) 1.439 2.795 ( 2.827 2.149 -3.063) 4.690 2.826 ( 0.832 1.275 1.477) 2.121 2.868 ( -1.201 0.482 0.216) 1.312 3.046 ( 5.175 2.180 -1.878) 5.921 3.145 ( 0.856 2.486 0.062) 2.630 3.246 ( -0.736 0.973 0.457) 1.303 3.266 ( 0.766 -1.570 0.407) 1.794 3.336 ( -1.863 -0.985 -0.658) 2.208 3.351 ( 1.254 2.304 0.528) 2.676 3.406 ( 2.288 1.493 -1.223) 2.993 3.446 ( 0.586 0.997 -0.445) 1.239 3.475 ( 1.500 0.635 0.348) 1.666 3.547 ( -0.504 -0.640 -0.058) 0.817 3.548 ( -0.178 -0.772 0.708) 1.062 3.566 ( -0.688 -0.395 0.256) 0.833 3.615 ( -2.188 -1.113 0.073) 2.456 3.649 ( -0.581 -0.625 0.050) 0.855 3.684 ( -1.438 -2.337 -0.956) 2.906 3.804 ( -0.434 -0.218 0.063) 0.489 3.831 ( -0.140 0.454 0.751) 0.889 3.852 ( -0.005 1.252 -0.215) 1.270 3.857 ( 2.370 0.920 0.596) 2.611 3.909 ( 0.795 0.389 0.809) 1.199 3.949 ( 0.097 0.350 -2.065) 2.096 4.008 ( -0.962 -1.379 -1.489) 2.245 4.044 ( -1.058 -0.766 -4.562) 4.745 4.395 ( 0.229 0.245 -0.189) 0.384 4.407 ( -0.202 -0.213 -1.248) 1.282 5.004 ( -0.247 -0.263 0.668) 0.759 5.007 ( -0.342 -0.326 0.558) 0.731 8.678 ( -0.231 -0.214 -0.085) 0.326 8.697 ( 0.080 0.011 -0.528) 0.534 8.759 ( -0.516 -0.696 -1.202) 1.482 8.762 ( -0.750 -0.386 -1.768) 1.958 8.798 ( 1.073 0.800 -1.119) 1.744 8.811 ( 0.725 0.853 -1.360) 1.762 9.493 ( 0.532 0.602 0.111) 0.810 9.519 ( 0.049 -0.070 -0.114) 0.143 10.459 ( -0.113 -0.085 -0.482) 0.502 10.463 ( -0.267 -0.425 -0.647) 0.819 10.678 ( 0.090 1.226 0.066) 1.231 10.855 ( -5.035 -5.923 -2.095) 8.051 10.954 ( 8.968 7.972 -6.200) 13.506 11.071 ( 2.523 3.455 -7.200) 8.375 11.928 ( 2.944 2.887 11.895) 12.590 12.170 ( -4.749 -5.239 7.234) 10.116 12.247 ( 1.587 2.282 -0.500) 2.824 12.463 ( -7.772 -7.604 1.402) 10.963 12.700 ( 0.062 -0.691 -0.431) 0.817 12.764 ( -2.520 -2.037 0.788) 3.335 12.874 ( 2.609 2.426 2.205) 4.190 12.963 ( -1.106 -0.987 1.067) 1.827 14.468 ( 0.690 0.767 0.671) 1.231 14.510 ( -0.815 -0.866 2.650) 2.905 ======================= Grid point 57 (17/24) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( -5.197 -1.488 2.899) 6.134 0.550 ( -1.670 -0.130 2.700) 3.177 0.611 ( 4.024 -0.018 3.166) 5.121 0.632 ( 3.693 -4.932 3.026) 6.864 0.678 ( -1.767 1.180 2.969) 3.651 0.722 ( 1.607 2.065 1.140) 2.854 0.739 ( -1.561 -3.640 0.921) 4.066 0.792 ( -1.923 -2.744 2.664) 4.281 0.818 ( 0.959 -2.447 1.226) 2.901 0.831 ( 1.482 -1.258 -0.787) 2.097 0.851 ( -0.261 -4.123 -2.693) 4.931 0.893 ( 1.562 -2.407 -0.196) 2.876 0.932 ( 0.106 -3.837 0.143) 3.841 0.950 ( 0.917 3.327 1.921) 3.950 1.024 ( -1.484 -4.370 -0.485) 4.641 1.048 ( -1.590 0.017 0.271) 1.613 1.066 ( 1.147 -1.363 2.540) 3.103 1.102 ( -2.364 1.813 -1.513) 3.341 1.134 ( 2.248 0.284 1.053) 2.499 1.200 ( -0.915 -0.908 0.868) 1.554 1.216 ( 0.582 1.426 -0.338) 1.577 1.252 ( -0.054 0.481 0.067) 0.489 1.262 ( 0.331 1.712 0.869) 1.948 1.296 ( -1.307 1.972 -0.501) 2.418 1.319 ( -1.244 0.614 -0.143) 1.395 1.336 ( 0.811 2.970 0.532) 3.124 1.404 ( 0.326 0.296 -0.810) 0.922 1.429 ( 2.171 1.249 0.804) 2.630 1.476 ( -0.798 1.629 0.904) 2.027 1.493 ( -0.101 1.548 1.447) 2.121 1.501 ( 1.307 2.052 -1.094) 2.667 1.517 ( -1.638 -1.173 -0.001) 2.014 1.533 ( -0.240 0.257 0.378) 0.516 1.568 ( -1.006 -0.731 0.134) 1.251 1.593 ( 0.538 -0.951 -1.486) 1.844 1.603 ( 0.238 3.625 -0.922) 3.748 1.630 ( 0.338 -1.165 -0.912) 1.518 1.673 ( 0.872 1.115 -1.319) 1.935 1.689 ( -0.597 -2.332 -2.056) 3.166 1.699 ( -1.894 0.284 -0.783) 2.069 1.722 ( 0.782 1.116 -1.821) 2.274 1.759 ( 0.041 0.379 -1.353) 1.406 1.772 ( 0.267 -0.901 -2.099) 2.300 1.787 ( -1.175 -0.070 -1.091) 1.605 1.813 ( 0.451 -2.160 1.019) 2.431 1.820 ( 0.342 1.239 -0.464) 1.367 1.858 ( 1.537 -1.562 0.619) 2.277 1.876 ( -0.165 -0.988 0.092) 1.005 1.909 ( 0.727 1.000 -0.911) 1.536 1.922 ( -0.868 0.972 -0.103) 1.307 1.947 ( 0.459 -0.407 -3.284) 3.341 1.987 ( -0.390 -0.702 -3.956) 4.036 2.005 ( 0.082 -1.008 -1.975) 2.219 2.035 ( 0.763 -3.248 -0.458) 3.368 2.089 ( -0.935 0.153 -0.911) 1.314 2.103 ( -0.962 0.950 -0.756) 1.549 2.120 ( 1.016 -1.453 -0.829) 1.957 2.123 ( 0.585 0.323 -1.696) 1.823 2.142 ( -1.626 -1.534 -0.415) 2.273 2.161 ( 2.106 -1.136 -1.892) 3.051 2.193 ( -0.295 -0.668 0.484) 0.876 2.227 ( -0.606 0.223 -1.051) 1.234 2.239 ( 0.601 1.837 0.935) 2.147 2.249 ( -1.764 1.281 0.070) 2.181 2.255 ( 1.454 2.065 0.139) 2.529 2.269 ( -1.006 1.625 -0.185) 1.920 2.304 ( -0.006 -1.078 -1.886) 2.172 2.322 ( 1.216 0.881 -1.105) 1.864 2.355 ( -1.035 -0.424 -0.575) 1.257 2.376 ( -0.477 -0.724 -1.176) 1.461 2.395 ( 0.771 -0.528 1.113) 1.453 2.430 ( -0.554 2.076 0.479) 2.202 2.441 ( 0.067 1.385 1.756) 2.237 2.465 ( -0.729 0.528 0.685) 1.131 2.490 ( 1.956 0.629 0.651) 2.155 2.514 ( 0.677 -0.274 -0.341) 0.806 2.538 ( -2.074 0.577 -0.438) 2.197 2.576 ( -0.961 0.530 0.029) 1.098 2.616 ( 1.270 -1.839 1.070) 2.478 2.634 ( -0.046 -3.157 -0.390) 3.181 2.693 ( 0.097 -1.179 2.116) 2.424 2.717 ( 0.483 0.638 0.245) 0.837 2.744 ( -0.657 -0.389 0.083) 0.768 2.777 ( 0.601 -2.589 1.042) 2.854 2.811 ( -0.575 -1.416 -0.295) 1.556 2.850 ( 0.520 1.140 -4.178) 4.362 2.879 ( 0.118 4.182 4.035) 5.812 3.075 ( -0.929 7.736 -3.485) 8.536 3.193 ( 0.615 0.745 0.500) 1.088 3.227 ( 0.222 0.484 -0.751) 0.921 3.287 ( -2.196 -0.793 0.094) 2.336 3.299 ( 2.062 -2.470 0.140) 3.221 3.371 ( 0.284 2.858 0.998) 3.041 3.434 ( -0.014 3.667 -1.394) 3.923 3.465 ( 0.320 1.402 0.499) 1.522 3.485 ( -0.544 1.663 -0.679) 1.877 3.524 ( -0.754 -1.476 0.775) 1.829 3.540 ( 0.116 -0.731 1.232) 1.437 3.575 ( -0.062 -1.810 -0.053) 1.812 3.590 ( 0.621 -1.814 -0.021) 1.918 3.634 ( 0.502 0.365 0.179) 0.647 3.661 ( -0.738 -0.984 -0.602) 1.370 3.799 ( 0.110 -0.800 0.504) 0.951 3.836 ( 0.321 -0.730 0.496) 0.939 3.859 ( 0.370 1.953 -0.529) 2.057 3.890 ( -1.887 0.738 0.027) 2.027 3.916 ( 2.330 0.410 -0.063) 2.367 3.935 ( -1.073 0.646 0.528) 1.359 3.998 ( -0.215 -3.060 -3.343) 4.538 4.032 ( 0.187 -1.168 -5.048) 5.185 4.401 ( 0.042 -0.098 -0.744) 0.751 4.403 ( -0.040 0.001 -0.803) 0.804 5.002 ( -0.073 -0.236 0.641) 0.687 5.002 ( 0.073 -0.253 0.620) 0.673 8.676 ( 0.006 -0.335 0.020) 0.335 8.697 ( -0.032 0.501 -0.717) 0.875 8.752 ( -0.094 -0.949 -1.710) 1.958 8.756 ( 0.161 -1.175 -1.482) 1.898 8.812 ( -0.414 0.843 -1.180) 1.508 8.815 ( 0.367 0.652 -1.044) 1.284 9.502 ( 0.064 0.233 0.234) 0.336 9.517 ( -0.087 0.814 -0.362) 0.895 10.457 ( 0.010 0.302 -0.593) 0.666 10.458 ( -0.060 0.266 -0.627) 0.684 10.736 ( 5.018 -4.070 -0.462) 6.478 10.749 ( -4.926 -4.932 -0.543) 6.992 11.073 ( -2.866 6.945 -8.149) 11.084 11.086 ( 2.849 6.083 -8.293) 10.672 12.028 ( 0.102 -2.625 12.827) 13.093 12.037 ( -0.257 -2.071 11.786) 11.969 12.306 ( 1.236 -0.106 -0.454) 1.321 12.330 ( -0.990 0.390 -0.844) 1.358 12.717 ( -1.876 -2.431 -0.082) 3.072 12.724 ( 1.787 -2.826 -0.230) 3.352 12.924 ( -1.032 1.613 1.913) 2.707 12.928 ( 1.020 1.340 1.663) 2.367 14.484 ( 0.155 -0.185 1.737) 1.754 14.492 ( -0.143 0.109 1.542) 1.552 ======================= Grid point 64 (18/24) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 0.000 -0.000 0.772) 0.772 0.543 ( 0.000 0.000 0.772) 0.772 0.626 ( -0.000 -0.000 0.834) 0.834 0.626 ( -0.000 0.000 0.834) 0.834 0.627 ( 0.000 -0.000 3.806) 3.806 0.687 ( -0.000 0.000 5.613) 5.613 0.729 ( 0.000 0.000 6.245) 6.245 0.744 ( 0.000 0.000 1.894) 1.894 0.798 ( -0.000 -0.000 -0.988) 0.988 0.798 ( 0.000 0.000 -0.988) 0.988 0.812 ( 0.000 0.000 -0.391) 0.391 0.829 ( 0.000 0.000 -1.260) 1.260 0.935 ( -0.000 0.000 -3.225) 3.225 0.935 ( 0.000 0.000 -3.225) 3.225 1.025 ( 0.000 0.000 1.741) 1.741 1.049 ( 0.000 0.000 1.511) 1.511 1.049 ( 0.000 0.000 1.511) 1.511 1.111 ( 0.000 -0.000 3.895) 3.895 1.147 ( 0.000 0.000 1.824) 1.824 1.149 ( 0.000 0.000 -3.444) 3.444 1.255 ( -0.000 0.000 0.302) 0.302 1.255 ( 0.000 0.000 0.302) 0.302 1.316 ( 0.000 0.000 0.178) 0.178 1.316 ( 0.000 0.000 0.178) 0.178 1.341 ( 0.000 0.000 3.997) 3.997 1.376 ( 0.000 0.000 -0.471) 0.471 1.376 ( 0.000 0.000 -0.471) 0.471 1.406 ( -0.000 0.000 0.001) 0.001 1.508 ( -0.000 -0.000 1.164) 1.164 1.508 ( 0.000 0.000 1.164) 1.164 1.513 ( 0.000 0.000 0.658) 0.658 1.542 ( 0.000 -0.000 1.677) 1.677 1.567 ( -0.000 -0.000 -0.503) 0.503 1.567 ( 0.000 0.000 -0.503) 0.503 1.579 ( 0.000 0.000 -3.494) 3.494 1.611 ( 0.000 0.000 -0.596) 0.596 1.646 ( 0.000 0.000 -3.962) 3.962 1.669 ( 0.000 0.000 -0.246) 0.246 1.688 ( -0.000 0.000 -2.545) 2.545 1.688 ( -0.000 0.000 -2.545) 2.545 1.716 ( 0.000 0.000 1.609) 1.609 1.749 ( 0.000 0.000 -0.951) 0.951 1.772 ( 0.000 -0.000 2.260) 2.260 1.785 ( 0.000 0.000 -2.367) 2.367 1.785 ( 0.000 0.000 -2.367) 2.367 1.846 ( 0.000 0.000 3.278) 3.278 1.857 ( -0.000 -0.000 -1.071) 1.071 1.857 ( 0.000 0.000 -1.071) 1.071 1.930 ( 0.000 -0.000 -0.853) 0.853 1.932 ( -0.000 0.000 -0.765) 0.765 1.932 ( -0.000 0.000 -0.765) 0.765 1.977 ( 0.000 0.000 -4.915) 4.915 1.977 ( 0.000 0.000 -4.623) 4.623 1.997 ( 0.000 0.000 -1.444) 1.444 2.081 ( 0.000 0.000 -2.102) 2.102 2.100 ( -0.000 -0.000 -1.607) 1.607 2.110 ( 0.000 0.000 0.504) 0.504 2.110 ( 0.000 0.000 0.504) 0.504 2.153 ( 0.000 0.000 -1.793) 1.793 2.153 ( 0.000 0.000 -1.793) 1.793 2.186 ( 0.000 0.000 -0.208) 0.208 2.233 ( 0.000 0.000 0.117) 0.117 2.263 ( 0.000 -0.000 0.168) 0.168 2.263 ( 0.000 0.000 0.168) 0.168 2.277 ( 0.000 0.000 0.442) 0.442 2.292 ( 0.000 0.000 -1.489) 1.489 2.325 ( -0.000 -0.000 -0.298) 0.298 2.325 ( 0.000 0.000 -0.298) 0.298 2.338 ( 0.000 0.000 -1.719) 1.719 2.350 ( 0.000 0.000 1.861) 1.861 2.388 ( 0.000 0.000 2.492) 2.492 2.450 ( -0.000 0.000 -0.808) 0.808 2.470 ( 0.000 -0.000 1.756) 1.756 2.486 ( -0.000 0.000 0.495) 0.495 2.486 ( 0.000 0.000 0.495) 0.495 2.488 ( 0.000 -0.000 -1.764) 1.764 2.577 ( 0.000 0.000 0.032) 0.032 2.583 ( 0.000 0.000 0.464) 0.464 2.585 ( -0.000 -0.000 0.314) 0.314 2.585 ( -0.000 0.000 0.314) 0.314 2.684 ( 0.000 0.000 2.352) 2.352 2.731 ( -0.000 0.000 -0.110) 0.110 2.731 ( 0.000 0.000 -0.110) 0.110 2.757 ( 0.000 0.000 0.984) 0.984 2.787 ( 0.000 0.000 -0.600) 0.600 2.860 ( 0.000 0.000 -3.214) 3.214 2.935 ( 0.000 0.000 3.311) 3.311 3.185 ( -0.000 -0.000 -5.474) 5.474 3.215 ( 0.000 0.000 -0.172) 0.172 3.215 ( 0.000 0.000 -0.172) 0.172 3.264 ( 0.000 0.000 0.382) 0.382 3.270 ( 0.000 0.000 0.096) 0.096 3.418 ( -0.000 -0.000 2.947) 2.947 3.483 ( 0.000 -0.000 -0.079) 0.079 3.483 ( 0.000 0.000 -0.079) 0.079 3.500 ( 0.000 -0.000 -0.773) 0.773 3.522 ( -0.000 0.000 2.287) 2.287 3.534 ( 0.000 0.000 -1.642) 1.642 3.534 ( 0.000 0.000 -1.642) 1.642 3.555 ( 0.000 -0.000 1.546) 1.546 3.642 ( 0.000 0.000 0.080) 0.080 3.642 ( 0.000 0.000 0.080) 0.080 3.789 ( 0.000 0.000 0.389) 0.389 3.832 ( 0.000 0.000 0.687) 0.687 3.895 ( 0.000 -0.000 0.197) 0.197 3.895 ( 0.000 0.000 0.197) 0.197 3.930 ( -0.000 -0.000 -4.544) 4.544 3.943 ( -0.000 0.000 0.597) 0.597 3.943 ( 0.000 0.000 0.597) 0.597 4.014 ( 0.000 0.000 -5.964) 5.964 4.400 ( 0.000 0.000 -0.763) 0.763 4.403 ( 0.000 0.000 -0.863) 0.863 4.999 ( 0.000 0.000 0.620) 0.620 4.999 ( 0.000 0.000 0.620) 0.620 8.672 ( 0.000 0.000 0.147) 0.147 8.703 ( 0.000 0.000 -0.913) 0.913 8.742 ( 0.000 0.000 -1.730) 1.730 8.742 ( 0.000 0.000 -1.730) 1.730 8.822 ( 0.000 0.000 -0.763) 0.763 8.822 ( 0.000 0.000 -0.763) 0.763 9.505 ( 0.000 0.000 0.206) 0.206 9.527 ( 0.000 0.000 -0.616) 0.616 10.462 ( 0.000 0.000 -0.594) 0.594 10.462 ( 0.000 0.000 -0.575) 0.575 10.693 ( 0.000 0.000 0.375) 0.375 10.693 ( 0.000 0.000 0.375) 0.375 11.155 ( 0.000 0.000 -10.322) 10.322 11.155 ( 0.000 0.000 -10.322) 10.322 11.993 ( 0.000 0.000 14.734) 14.734 12.009 ( 0.000 0.000 13.015) 13.015 12.306 ( 0.000 0.000 0.001) 0.001 12.334 ( 0.000 0.000 -0.030) 0.030 12.690 ( 0.000 0.000 -1.155) 1.155 12.690 ( 0.000 0.000 -1.155) 1.155 12.943 ( 0.000 0.000 1.848) 1.848 12.943 ( 0.000 0.000 1.848) 1.848 14.482 ( 0.000 0.000 1.758) 1.758 14.493 ( 0.000 0.000 1.476) 1.476 ======================= Grid point 75 (19/24) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 0.000 -0.000 0.000) 0.000 0.504 ( 0.000 0.000 0.000) 0.000 0.508 ( 0.000 0.000 -0.000) 0.000 0.508 ( 0.000 0.000 -0.000) 0.000 0.812 ( 0.000 0.000 0.000) 0.000 0.836 ( 0.000 0.000 0.000) 0.000 0.836 ( 0.000 0.000 0.000) 0.000 0.847 ( 0.000 0.000 0.000) 0.000 0.923 ( 0.000 0.000 0.000) 0.000 0.923 ( 0.000 0.000 0.000) 0.000 0.926 ( 0.000 0.000 0.000) 0.000 0.936 ( 0.000 0.000 0.000) 0.000 0.995 ( -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 1.022 ( -0.000 0.000 0.000) 0.000 1.090 ( -0.000 0.000 0.000) 0.000 1.208 ( 0.000 0.000 0.000) 0.000 1.208 ( 0.000 0.000 0.000) 0.000 1.210 ( 0.000 -0.000 -0.000) 0.000 1.210 ( -0.000 0.000 -0.000) 0.000 1.221 ( 0.000 0.000 0.000) 0.000 1.232 ( -0.000 0.000 0.000) 0.000 1.249 ( -0.000 0.000 0.000) 0.000 1.266 ( -0.000 0.000 0.000) 0.000 1.323 ( 0.000 0.000 0.000) 0.000 1.386 ( -0.000 0.000 0.000) 0.000 1.386 ( 0.000 0.000 0.000) 0.000 1.423 ( 0.000 0.000 0.000) 0.000 1.471 ( -0.000 0.000 0.000) 0.000 1.471 ( 0.000 0.000 0.000) 0.000 1.526 ( 0.000 0.000 0.000) 0.000 1.529 ( 0.000 0.000 0.000) 0.000 1.529 ( -0.000 0.000 0.000) 0.000 1.546 ( 0.000 0.000 0.000) 0.000 1.592 ( 0.000 0.000 0.000) 0.000 1.688 ( 0.000 0.000 0.000) 0.000 1.688 ( -0.000 -0.000 0.000) 0.000 1.691 ( 0.000 -0.000 0.000) 0.000 1.712 ( 0.000 0.000 0.000) 0.000 1.712 ( 0.000 0.000 0.000) 0.000 1.715 ( 0.000 -0.000 0.000) 0.000 1.766 ( 0.000 0.000 0.000) 0.000 1.770 ( 0.000 0.000 0.000) 0.000 1.770 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 -0.000 0.000) 0.000 1.868 ( 0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 1.927 ( 0.000 0.000 0.000) 0.000 1.927 ( 0.000 0.000 0.000) 0.000 1.933 ( 0.000 0.000 -0.000) 0.000 1.933 ( 0.000 -0.000 -0.000) 0.000 1.942 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.076 ( 0.000 -0.000 0.000) 0.000 2.087 ( -0.000 0.000 0.000) 0.000 2.087 ( 0.000 0.000 0.000) 0.000 2.144 ( 0.000 0.000 0.000) 0.000 2.159 ( 0.000 0.000 0.000) 0.000 2.159 ( 0.000 0.000 0.000) 0.000 2.181 ( 0.000 0.000 0.000) 0.000 2.203 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.260 ( -0.000 -0.000 0.000) 0.000 2.325 ( 0.000 0.000 0.000) 0.000 2.325 ( 0.000 0.000 0.000) 0.000 2.325 ( 0.000 0.000 0.000) 0.000 2.344 ( 0.000 0.000 -0.000) 0.000 2.374 ( 0.000 -0.000 0.000) 0.000 2.415 ( 0.000 0.000 0.000) 0.000 2.415 ( 0.000 0.000 0.000) 0.000 2.425 ( 0.000 0.000 0.000) 0.000 2.425 ( 0.000 0.000 0.000) 0.000 2.437 ( 0.000 0.000 0.000) 0.000 2.557 ( 0.000 0.000 0.000) 0.000 2.562 ( 0.000 -0.000 -0.000) 0.000 2.573 ( 0.000 -0.000 0.000) 0.000 2.733 ( 0.000 0.000 0.000) 0.000 2.762 ( 0.000 -0.000 0.000) 0.000 2.775 ( 0.000 0.000 0.000) 0.000 2.775 ( -0.000 0.000 0.000) 0.000 2.793 ( 0.000 0.000 0.000) 0.000 2.795 ( 0.000 0.000 -0.000) 0.000 2.795 ( 0.000 0.000 -0.000) 0.000 2.819 ( 0.000 -0.000 0.000) 0.000 3.005 ( 0.000 0.000 0.000) 0.000 3.116 ( -0.000 0.000 0.000) 0.000 3.271 ( 0.000 0.000 0.000) 0.000 3.280 ( 0.000 -0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.362 ( 0.000 0.000 0.000) 0.000 3.362 ( 0.000 0.000 0.000) 0.000 3.422 ( -0.000 0.000 0.000) 0.000 3.482 ( 0.000 0.000 0.000) 0.000 3.518 ( -0.000 0.000 0.000) 0.000 3.518 ( 0.000 0.000 0.000) 0.000 3.612 ( 0.000 0.000 0.000) 0.000 3.666 ( 0.000 0.000 0.000) 0.000 3.666 ( 0.000 0.000 0.000) 0.000 3.720 ( 0.000 0.000 0.000) 0.000 3.806 ( -0.000 0.000 0.000) 0.000 3.806 ( 0.000 0.000 0.000) 0.000 3.858 ( -0.000 0.000 0.000) 0.000 3.858 ( 0.000 0.000 0.000) 0.000 3.869 ( 0.000 0.000 0.000) 0.000 3.938 ( 0.000 0.000 0.000) 0.000 3.990 ( 0.000 -0.000 -0.000) 0.000 4.045 ( 0.000 0.000 0.000) 0.000 4.393 ( 0.000 0.000 0.000) 0.000 4.395 ( -0.000 0.000 0.000) 0.000 5.019 ( -0.000 0.000 0.000) 0.000 5.020 ( 0.000 0.000 0.000) 0.000 8.680 ( -0.000 0.000 0.000) 0.000 8.701 ( -0.000 0.000 0.000) 0.000 8.755 ( 0.000 0.000 0.000) 0.000 8.755 ( 0.000 0.000 0.000) 0.000 8.766 ( -0.000 0.000 0.000) 0.000 8.766 ( -0.000 0.000 0.000) 0.000 9.480 ( 0.000 0.000 0.000) 0.000 9.526 ( 0.000 0.000 0.000) 0.000 10.464 ( 0.000 0.000 0.000) 0.000 10.496 ( 0.000 -0.000 0.000) 0.000 10.658 ( 0.000 0.000 0.000) 0.000 10.658 ( -0.000 0.000 0.000) 0.000 10.946 ( 0.000 0.000 0.000) 0.000 10.946 ( 0.000 0.000 0.000) 0.000 11.950 ( 0.000 -0.000 0.000) 0.000 12.212 ( -0.000 0.000 0.000) 0.000 12.285 ( 0.000 0.000 0.000) 0.000 12.714 ( 0.000 0.000 0.000) 0.000 12.714 ( 0.000 0.000 0.000) 0.000 12.832 ( -0.000 0.000 0.000) 0.000 12.832 ( -0.000 0.000 0.000) 0.000 13.000 ( 0.000 0.000 0.000) 0.000 14.445 ( 0.000 0.000 0.000) 0.000 14.572 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 77 (20/24) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 3.766 0.537 -1.118) 3.965 0.551 ( 3.600 3.007 1.118) 4.822 0.582 ( 6.151 0.314 -0.000) 6.159 0.601 ( 7.015 -2.193 -0.000) 7.350 0.726 ( -2.582 0.451 0.000) 2.621 0.796 ( -2.457 0.356 0.000) 2.483 0.809 ( -5.675 -3.674 0.000) 6.760 0.852 ( -4.564 0.996 0.000) 4.672 0.873 ( 0.181 -0.825 0.000) 0.845 0.897 ( -3.853 3.589 0.000) 5.265 0.920 ( -2.219 -0.731 0.000) 2.336 0.952 ( -1.820 -1.015 0.000) 2.084 0.966 ( 2.509 -3.080 0.000) 3.972 0.998 ( 2.725 2.867 0.000) 3.955 1.012 ( -2.167 -1.513 -0.000) 2.643 1.021 ( 0.573 -0.847 0.000) 1.022 1.125 ( 1.554 0.552 0.000) 1.649 1.149 ( -5.681 1.625 0.000) 5.909 1.164 ( -2.727 0.507 0.000) 2.774 1.182 ( -1.488 0.996 0.000) 1.790 1.214 ( 1.180 -0.199 0.000) 1.197 1.235 ( 1.002 0.564 0.000) 1.150 1.256 ( 3.521 2.055 0.000) 4.076 1.263 ( 0.256 -5.041 0.000) 5.047 1.306 ( 3.750 2.160 -0.000) 4.328 1.309 ( -3.424 -1.218 0.000) 3.634 1.332 ( -1.873 -0.422 0.000) 1.920 1.440 ( 3.553 2.137 0.000) 4.146 1.444 ( -3.928 -0.144 -0.000) 3.931 1.465 ( 1.757 2.358 0.000) 2.941 1.487 ( 2.383 -2.734 0.000) 3.627 1.490 ( 0.496 -1.223 -0.000) 1.320 1.538 ( -0.060 1.595 0.000) 1.596 1.567 ( -1.414 0.623 -0.000) 1.545 1.576 ( 4.631 -2.657 0.000) 5.339 1.616 ( 2.573 0.888 0.000) 2.722 1.629 ( -4.103 1.347 0.000) 4.318 1.657 ( -2.169 1.068 0.000) 2.418 1.673 ( -2.511 -0.902 0.000) 2.668 1.700 ( -1.030 -2.206 0.000) 2.435 1.703 ( 0.126 -1.399 -0.000) 1.405 1.739 ( 1.864 0.224 0.000) 1.878 1.755 ( -0.584 1.661 0.000) 1.761 1.767 ( 0.414 -0.777 0.000) 0.881 1.825 ( 2.240 0.065 0.000) 2.241 1.832 ( -0.603 -0.629 -0.000) 0.871 1.847 ( -0.565 3.809 0.000) 3.851 1.872 ( -1.261 -0.446 0.000) 1.337 1.912 ( -1.769 -0.533 0.000) 1.848 1.922 ( -0.853 -0.014 0.000) 0.853 1.950 ( 0.992 -1.224 0.000) 1.576 1.969 ( -2.205 -1.612 0.000) 2.731 2.000 ( 2.146 1.773 0.000) 2.784 2.004 ( 2.831 -1.290 0.000) 3.111 2.068 ( 0.839 2.267 0.000) 2.417 2.099 ( 0.700 -2.168 0.000) 2.278 2.123 ( -1.585 0.331 0.000) 1.619 2.148 ( -0.979 0.843 0.000) 1.292 2.156 ( 0.977 0.781 0.000) 1.251 2.171 ( 1.516 -4.117 0.000) 4.387 2.172 ( -0.155 -0.312 0.000) 0.349 2.205 ( 1.160 -0.983 0.000) 1.521 2.213 ( -0.452 -0.627 0.000) 0.773 2.222 ( 1.950 2.665 0.000) 3.302 2.259 ( 0.035 2.089 0.000) 2.089 2.279 ( -4.182 0.305 0.000) 4.193 2.297 ( -1.857 -0.005 0.000) 1.857 2.307 ( 0.995 0.826 0.000) 1.293 2.332 ( -1.492 -0.764 0.000) 1.676 2.346 ( 3.371 -1.986 0.000) 3.913 2.371 ( -0.656 4.258 0.000) 4.308 2.407 ( 2.958 -2.466 0.000) 3.851 2.425 ( 0.829 -0.382 0.000) 0.913 2.447 ( 0.183 -1.055 0.000) 1.070 2.482 ( 4.120 1.146 0.000) 4.276 2.484 ( -0.624 0.890 0.000) 1.087 2.555 ( -0.085 -0.475 0.000) 0.482 2.563 ( -1.171 -0.064 0.000) 1.173 2.601 ( 4.545 0.269 0.000) 4.553 2.710 ( -1.663 1.254 0.000) 2.083 2.717 ( 0.668 -0.382 0.000) 0.769 2.741 ( -2.685 0.391 0.000) 2.714 2.761 ( -1.386 -1.013 0.000) 1.717 2.775 ( -1.117 0.598 0.000) 1.267 2.830 ( 0.764 1.940 0.000) 2.086 2.835 ( 1.621 -1.634 0.000) 2.302 2.838 ( 2.075 -3.195 -0.000) 3.810 2.978 ( -3.121 2.281 0.000) 3.865 3.139 ( 2.826 -0.814 0.000) 2.941 3.245 ( -1.335 -0.386 0.000) 1.390 3.285 ( 0.607 1.655 0.000) 1.763 3.319 ( 2.121 -1.209 0.000) 2.441 3.348 ( -1.378 -1.384 0.000) 1.953 3.365 ( -0.007 1.401 0.000) 1.401 3.430 ( 0.879 -0.095 0.000) 0.884 3.470 ( -0.207 0.353 0.000) 0.409 3.526 ( 0.691 -0.239 0.000) 0.731 3.560 ( 2.560 0.171 0.000) 2.566 3.592 ( -1.647 0.092 0.000) 1.650 3.639 ( -2.151 -0.702 0.000) 2.263 3.661 ( -0.538 0.720 0.000) 0.899 3.684 ( -2.636 -0.165 0.000) 2.641 3.811 ( 0.555 0.792 0.000) 0.967 3.823 ( 1.658 -0.910 0.000) 1.892 3.848 ( -0.901 -0.605 0.000) 1.085 3.874 ( 0.878 0.674 0.000) 1.107 3.894 ( 1.827 0.234 0.000) 1.842 3.928 ( -0.892 -0.192 0.000) 0.913 3.988 ( -0.049 -0.150 -0.000) 0.158 4.030 ( -1.385 0.121 0.000) 1.391 4.394 ( 0.062 -0.007 0.000) 0.062 4.396 ( 0.003 0.005 0.000) 0.006 5.014 ( -0.292 0.001 0.000) 0.292 5.017 ( -0.306 -0.001 0.000) 0.306 8.679 ( -0.004 -0.015 0.000) 0.015 8.693 ( -0.617 0.069 0.000) 0.621 8.756 ( 0.102 -0.799 0.000) 0.805 8.764 ( -0.201 0.472 0.000) 0.513 8.767 ( 0.874 0.723 0.000) 1.135 8.776 ( 0.646 -0.445 0.000) 0.784 9.487 ( 0.672 -0.018 0.000) 0.672 9.519 ( -0.605 0.031 0.000) 0.606 10.458 ( -0.485 -0.007 0.000) 0.485 10.461 ( -1.536 0.078 0.000) 1.538 10.702 ( 3.997 -1.072 0.000) 4.138 10.777 ( 8.239 0.986 0.000) 8.298 10.905 ( -3.808 0.963 0.000) 3.928 10.948 ( -0.188 -0.960 0.000) 0.979 12.011 ( 5.996 0.035 0.000) 5.996 12.225 ( 1.471 -0.047 0.000) 1.472 12.261 ( -2.348 -0.008 0.000) 2.348 12.559 ( -13.259 -0.179 0.000) 13.260 12.731 ( 1.522 0.285 0.000) 1.549 12.814 ( -1.693 -0.216 0.000) 1.706 12.859 ( 2.419 0.172 0.000) 2.426 12.975 ( -2.214 -0.035 0.000) 2.214 14.463 ( 1.647 -0.034 0.000) 1.648 14.553 ( -1.799 0.021 0.000) 1.799 ======================= Grid point 79 (21/24) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( -0.206 -1.570 0.000) 1.583 0.602 ( 0.206 1.570 0.000) 1.583 0.688 ( -1.641 0.431 0.000) 1.697 0.688 ( 1.641 -0.431 0.000) 1.697 0.732 ( -0.902 -3.750 0.000) 3.857 0.732 ( 0.902 3.750 0.000) 3.857 0.758 ( -3.295 1.175 0.000) 3.498 0.758 ( 3.295 -1.175 0.000) 3.498 0.846 ( -0.120 -0.294 0.000) 0.318 0.846 ( 0.120 0.294 0.000) 0.318 0.904 ( 1.561 -2.100 0.000) 2.617 0.904 ( -1.561 2.100 0.000) 2.617 0.991 ( -0.461 -1.179 0.000) 1.266 0.991 ( 0.461 1.179 0.000) 1.266 1.048 ( -2.712 0.644 0.000) 2.788 1.048 ( 2.712 -0.644 0.000) 2.788 1.112 ( -3.658 -0.255 0.000) 3.667 1.112 ( 3.658 0.255 0.000) 3.667 1.140 ( 0.956 -2.122 0.000) 2.328 1.140 ( -0.956 2.122 0.000) 2.328 1.248 ( -1.194 -0.820 0.000) 1.448 1.248 ( 1.194 0.820 0.000) 1.448 1.258 ( -1.041 -3.982 -0.000) 4.116 1.258 ( 1.041 3.982 -0.000) 4.116 1.307 ( -0.948 -0.641 0.000) 1.145 1.307 ( 0.948 0.641 0.000) 1.145 1.364 ( -2.332 -2.619 0.000) 3.507 1.364 ( 2.332 2.619 0.000) 3.507 1.481 ( 0.747 -2.458 0.000) 2.569 1.481 ( -0.747 2.458 0.000) 2.569 1.516 ( -0.052 -0.095 0.000) 0.108 1.516 ( 0.052 0.095 0.000) 0.108 1.553 ( -2.312 -0.284 0.000) 2.329 1.553 ( 2.312 0.284 0.000) 2.329 1.597 ( -3.176 -1.688 0.000) 3.596 1.597 ( 3.176 1.688 0.000) 3.596 1.631 ( -1.262 -2.420 0.000) 2.729 1.631 ( 1.262 2.420 0.000) 2.729 1.667 ( -2.576 0.133 0.000) 2.580 1.667 ( 2.576 -0.133 0.000) 2.580 1.727 ( 2.052 -2.022 0.000) 2.880 1.727 ( -2.052 2.022 0.000) 2.880 1.769 ( -0.788 -1.553 0.000) 1.741 1.769 ( 0.788 1.553 0.000) 1.741 1.837 ( 0.552 -5.409 0.000) 5.437 1.837 ( -0.552 5.409 0.000) 5.437 1.867 ( 1.159 -0.986 0.000) 1.522 1.867 ( -1.159 0.986 0.000) 1.522 1.881 ( -0.571 -0.113 0.000) 0.582 1.881 ( 0.571 0.113 0.000) 0.582 1.958 ( -0.578 -0.034 0.000) 0.579 1.958 ( 0.578 0.034 0.000) 0.579 2.026 ( -0.171 -2.007 0.000) 2.014 2.026 ( 0.171 2.007 0.000) 2.014 2.084 ( -1.172 -1.489 0.000) 1.895 2.084 ( 1.172 1.489 0.000) 1.895 2.129 ( -1.358 -1.260 0.000) 1.852 2.129 ( 1.358 1.260 -0.000) 1.852 2.167 ( 1.085 -0.983 0.000) 1.464 2.167 ( -1.085 0.983 0.000) 1.464 2.191 ( 1.391 -5.185 0.000) 5.369 2.191 ( -1.391 5.185 0.000) 5.369 2.237 ( 0.675 -1.703 0.000) 1.832 2.237 ( -0.675 1.703 0.000) 1.832 2.257 ( -2.135 0.221 0.000) 2.146 2.257 ( 2.135 -0.221 0.000) 2.146 2.297 ( -2.765 -3.451 0.000) 4.422 2.297 ( 2.765 3.451 0.000) 4.422 2.331 ( 3.086 -3.731 0.000) 4.841 2.331 ( -3.086 3.731 0.000) 4.841 2.401 ( 1.449 -1.333 0.000) 1.969 2.401 ( -1.449 1.333 0.000) 1.969 2.455 ( -0.685 -0.313 0.000) 0.753 2.455 ( 0.685 0.313 0.000) 0.753 2.510 ( -3.276 0.459 0.000) 3.308 2.510 ( 3.276 -0.459 0.000) 3.308 2.534 ( -1.663 -2.136 0.000) 2.708 2.534 ( 1.663 2.136 0.000) 2.708 2.688 ( 1.281 -1.521 0.000) 1.989 2.688 ( -1.281 1.521 0.000) 1.989 2.720 ( -1.686 -3.753 0.000) 4.114 2.720 ( 1.686 3.753 0.000) 4.114 2.756 ( -1.293 0.038 0.000) 1.293 2.756 ( 1.293 -0.038 0.000) 1.293 2.838 ( -0.603 -1.662 0.000) 1.768 2.838 ( 0.603 1.662 0.000) 1.768 2.902 ( 3.812 -4.003 0.000) 5.528 2.902 ( -3.812 4.003 0.000) 5.528 3.204 ( -2.828 0.367 0.000) 2.851 3.204 ( 2.828 -0.367 0.000) 2.851 3.311 ( -1.852 -2.092 0.000) 2.794 3.311 ( 1.852 2.092 0.000) 2.794 3.354 ( 1.134 -1.993 0.000) 2.293 3.354 ( -1.134 1.993 0.000) 2.293 3.458 ( -1.411 0.352 0.000) 1.455 3.458 ( 1.411 -0.352 0.000) 1.455 3.552 ( -2.004 -0.202 0.000) 2.014 3.552 ( 2.004 0.202 0.000) 2.014 3.601 ( -1.533 -0.453 0.000) 1.599 3.601 ( 1.533 0.453 0.000) 1.599 3.651 ( -0.119 -0.911 0.000) 0.919 3.651 ( 0.119 0.911 0.000) 0.919 3.827 ( -0.964 -0.810 0.000) 1.259 3.827 ( 0.964 0.810 0.000) 1.259 3.864 ( 1.863 -1.211 0.000) 2.222 3.864 ( -1.863 1.211 0.000) 2.222 3.917 ( -0.295 -0.858 -0.000) 0.908 3.917 ( 0.295 0.858 0.000) 0.908 3.999 ( -1.274 0.511 0.000) 1.372 3.999 ( 1.274 -0.511 0.000) 1.372 4.395 ( -0.037 0.016 0.000) 0.041 4.395 ( 0.037 -0.016 0.000) 0.041 5.012 ( -0.089 -0.003 0.000) 0.089 5.012 ( 0.089 0.003 0.000) 0.089 8.682 ( -0.367 0.081 0.000) 0.376 8.682 ( 0.367 -0.081 0.000) 0.376 8.759 ( 0.212 -0.867 0.000) 0.892 8.759 ( -0.212 0.867 0.000) 0.892 8.781 ( -0.314 -0.762 0.000) 0.824 8.781 ( 0.314 0.762 0.000) 0.824 9.504 ( -0.866 0.064 0.000) 0.868 9.504 ( 0.866 -0.064 0.000) 0.868 10.449 ( -0.182 -0.049 0.000) 0.188 10.449 ( 0.182 0.049 0.000) 0.188 10.805 ( -5.529 1.429 0.000) 5.711 10.805 ( 5.529 -1.429 0.000) 5.711 10.911 ( -4.062 -1.385 0.000) 4.291 10.911 ( 4.062 1.385 0.000) 4.291 12.173 ( -7.468 -0.171 0.000) 7.470 12.173 ( 7.468 0.171 0.000) 7.470 12.302 ( -8.159 0.131 0.000) 8.160 12.302 ( 8.159 -0.131 0.000) 8.160 12.771 ( -2.241 -0.356 0.000) 2.269 12.771 ( 2.241 0.356 0.000) 2.269 12.919 ( -3.084 -0.151 0.000) 3.088 12.919 ( 3.084 0.151 0.000) 3.088 14.507 ( -2.453 0.073 0.000) 2.454 14.507 ( 2.453 -0.073 0.000) 2.454 ======================= Grid point 87 (22/24) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 4.272 -1.767 0.000) 4.623 0.553 ( 1.816 1.744 -0.000) 2.518 0.613 ( -0.665 0.595 0.000) 0.892 0.652 ( 4.497 3.942 0.000) 5.980 0.728 ( -7.814 -3.926 0.000) 8.745 0.738 ( 1.141 1.729 0.000) 2.072 0.790 ( -4.950 -2.573 0.000) 5.579 0.814 ( 0.444 -2.967 0.000) 3.000 0.827 ( -1.948 -0.696 0.000) 2.068 0.891 ( 0.555 -5.312 0.000) 5.341 0.905 ( -4.783 -0.525 0.000) 4.812 0.921 ( -2.348 -2.967 0.000) 3.784 0.965 ( -2.691 3.379 0.000) 4.319 0.974 ( -5.362 0.437 0.000) 5.380 1.014 ( 4.465 -0.838 0.000) 4.543 1.030 ( -0.103 -0.194 0.000) 0.220 1.086 ( -2.829 -7.054 0.000) 7.601 1.143 ( 2.489 1.418 0.000) 2.864 1.148 ( -1.282 -2.831 0.000) 3.108 1.178 ( 1.894 0.301 0.000) 1.918 1.209 ( -3.466 2.986 0.000) 4.575 1.244 ( 2.033 1.631 0.000) 2.607 1.262 ( 3.069 1.227 -0.000) 3.305 1.264 ( 0.535 1.161 0.000) 1.279 1.343 ( 2.947 1.689 0.000) 3.396 1.346 ( -1.116 -5.098 -0.000) 5.219 1.374 ( 0.449 1.672 0.000) 1.731 1.411 ( -1.835 4.291 0.000) 4.667 1.451 ( 3.947 1.366 0.000) 4.176 1.484 ( 3.737 -0.371 0.000) 3.756 1.497 ( -1.502 2.168 0.000) 2.638 1.500 ( 0.395 1.463 0.000) 1.515 1.544 ( 2.392 -1.478 0.000) 2.812 1.569 ( -1.330 0.291 0.000) 1.362 1.583 ( -1.231 -1.036 0.000) 1.609 1.602 ( 0.789 -2.018 0.000) 2.167 1.634 ( 0.245 1.678 0.000) 1.696 1.664 ( 1.419 -0.388 0.000) 1.471 1.665 ( -4.916 0.586 -0.000) 4.951 1.674 ( 0.251 -0.467 0.000) 0.530 1.722 ( -0.742 2.533 0.000) 2.640 1.739 ( 0.543 -1.995 0.000) 2.067 1.749 ( 1.684 0.720 -0.000) 1.832 1.769 ( -0.051 -0.866 0.000) 0.868 1.803 ( 1.604 0.095 0.000) 1.607 1.836 ( -0.490 2.209 0.000) 2.263 1.843 ( -1.376 -1.594 0.000) 2.106 1.864 ( 1.090 -0.220 0.000) 1.112 1.919 ( 0.172 -1.471 0.000) 1.481 1.929 ( -2.348 -1.798 0.000) 2.957 1.945 ( -1.520 -1.187 0.000) 1.929 1.963 ( -0.281 -2.127 0.000) 2.146 1.995 ( -0.217 -0.721 0.000) 0.753 2.000 ( -2.092 4.377 0.000) 4.851 2.056 ( 2.730 1.741 0.000) 3.238 2.102 ( -1.715 -2.006 0.000) 2.639 2.119 ( -1.102 -1.515 -0.000) 1.873 2.122 ( -0.211 0.832 0.000) 0.859 2.146 ( -0.238 0.507 0.000) 0.560 2.182 ( -0.616 -2.944 0.000) 3.008 2.197 ( 0.381 2.096 0.000) 2.131 2.203 ( -0.716 -0.321 0.000) 0.785 2.213 ( 2.168 1.079 0.000) 2.422 2.233 ( -0.239 -0.060 0.000) 0.246 2.252 ( 0.767 0.813 0.000) 1.118 2.297 ( -0.249 2.077 0.000) 2.092 2.298 ( -1.327 -1.016 0.000) 1.672 2.311 ( -1.365 -0.689 -0.000) 1.529 2.326 ( 3.373 -0.382 0.000) 3.395 2.350 ( 1.992 -2.453 0.000) 3.160 2.381 ( 1.785 3.895 0.000) 4.285 2.434 ( 0.984 1.862 -0.000) 2.106 2.442 ( -0.856 0.408 0.000) 0.948 2.451 ( 1.720 1.067 0.000) 2.024 2.507 ( 2.488 0.403 0.000) 2.521 2.513 ( 0.676 1.069 0.000) 1.265 2.540 ( -1.669 0.597 0.000) 1.772 2.569 ( 0.271 0.092 0.000) 0.286 2.602 ( 0.878 -0.388 0.000) 0.959 2.671 ( -1.654 -2.895 0.000) 3.335 2.719 ( -0.505 -0.184 0.000) 0.537 2.738 ( -0.778 0.902 -0.000) 1.191 2.746 ( 1.222 -1.833 0.000) 2.203 2.759 ( -0.740 -0.594 0.000) 0.949 2.796 ( -1.638 0.221 0.000) 1.653 2.839 ( -1.667 -0.212 0.000) 1.681 2.893 ( 2.769 4.606 0.000) 5.375 3.017 ( 3.415 -0.542 0.000) 3.458 3.145 ( 0.634 2.704 0.000) 2.777 3.250 ( -0.639 0.505 0.000) 0.815 3.271 ( 0.825 -1.739 0.000) 1.925 3.329 ( -2.101 -0.895 0.000) 2.284 3.361 ( 2.270 3.541 0.000) 4.206 3.389 ( 2.120 0.775 0.000) 2.257 3.439 ( 0.870 1.113 0.000) 1.413 3.478 ( 0.987 0.503 0.000) 1.108 3.542 ( 0.558 0.361 0.000) 0.664 3.558 ( 0.498 0.299 0.000) 0.581 3.574 ( -1.651 -1.655 0.000) 2.338 3.618 ( -1.906 -1.084 0.000) 2.193 3.658 ( 0.006 -1.130 0.000) 1.130 3.661 ( -1.978 -1.280 -0.000) 2.356 3.808 ( 0.536 -0.159 0.000) 0.559 3.842 ( 0.865 1.933 0.000) 2.118 3.843 ( -1.381 -0.193 0.000) 1.394 3.876 ( 1.248 -0.334 0.000) 1.292 3.909 ( 1.617 0.713 -0.000) 1.767 3.924 ( -0.858 -0.020 0.000) 0.858 3.979 ( -1.043 -0.421 0.000) 1.125 4.010 ( -1.424 -1.895 0.000) 2.370 4.394 ( -0.020 -0.001 0.000) 0.020 4.395 ( -0.041 -0.055 0.000) 0.068 5.011 ( -0.247 -0.250 0.000) 0.351 5.013 ( -0.290 -0.287 0.000) 0.408 8.679 ( 0.036 0.090 0.000) 0.097 8.689 ( -0.245 -0.400 0.000) 0.469 8.743 ( -0.907 -0.322 0.000) 0.963 8.746 ( -0.636 -0.998 0.000) 1.184 8.786 ( 1.298 0.887 0.000) 1.572 8.797 ( 0.720 1.000 0.000) 1.232 9.495 ( 0.636 0.689 0.000) 0.938 9.518 ( -0.165 -0.244 0.000) 0.294 10.456 ( -0.210 -0.184 0.000) 0.279 10.457 ( -0.245 -0.389 0.000) 0.459 10.679 ( 0.256 1.271 0.000) 1.296 10.833 ( -4.279 -5.076 0.000) 6.639 10.890 ( 7.373 6.511 0.000) 9.836 10.994 ( 1.525 2.308 0.000) 2.766 12.051 ( 4.034 3.903 0.000) 5.614 12.238 ( -2.344 -2.283 0.000) 3.272 12.239 ( 1.526 1.681 0.000) 2.271 12.484 ( -8.172 -7.924 0.000) 11.383 12.695 ( -0.465 -1.016 0.000) 1.118 12.773 ( -2.897 -2.605 0.000) 3.896 12.897 ( 2.578 2.424 0.000) 3.539 12.974 ( -0.603 -0.534 0.000) 0.806 14.475 ( 1.117 1.204 0.000) 1.642 14.539 ( -1.252 -1.315 0.000) 1.816 ======================= Grid point 89 (23/24) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( -2.593 -1.881 0.000) 3.203 0.594 ( -1.082 -2.058 0.000) 2.325 0.628 ( -1.330 -1.657 0.000) 2.125 0.662 ( 3.058 -4.567 0.000) 5.496 0.727 ( -2.272 2.355 0.000) 3.273 0.734 ( 2.735 -0.722 -0.000) 2.829 0.746 ( 2.760 0.699 0.000) 2.847 0.783 ( -0.782 -0.708 0.000) 1.055 0.811 ( -0.743 -3.662 0.000) 3.737 0.832 ( -2.892 -2.319 0.000) 3.707 0.846 ( 2.744 -3.790 0.000) 4.679 0.891 ( -0.510 -2.667 0.000) 2.716 0.949 ( 2.076 -5.838 0.000) 6.196 0.974 ( 2.223 0.553 -0.000) 2.291 1.020 ( -1.307 -4.006 0.000) 4.214 1.023 ( -0.135 3.084 0.000) 3.087 1.086 ( -4.458 -1.635 0.000) 4.748 1.114 ( 0.255 -0.904 0.000) 0.939 1.153 ( 2.235 2.062 0.000) 3.041 1.194 ( 0.308 -0.085 0.000) 0.320 1.220 ( 0.460 2.713 0.000) 2.751 1.254 ( -0.084 -0.950 0.000) 0.954 1.276 ( 0.987 1.372 0.000) 1.690 1.285 ( -2.827 3.245 0.000) 4.303 1.322 ( -2.392 2.162 0.000) 3.224 1.339 ( 2.183 2.118 0.000) 3.042 1.394 ( -0.406 2.334 0.000) 2.369 1.439 ( 2.159 1.498 0.000) 2.628 1.471 ( 1.470 3.193 0.000) 3.515 1.495 ( -1.266 0.749 0.000) 1.471 1.525 ( 0.951 0.553 0.000) 1.100 1.531 ( 1.002 -1.171 0.000) 1.541 1.544 ( -2.548 -1.231 0.000) 2.829 1.551 ( -0.679 -0.328 0.000) 0.754 1.564 ( -1.986 -1.142 0.000) 2.291 1.593 ( -1.659 2.322 0.000) 2.854 1.635 ( 1.268 0.323 0.000) 1.308 1.643 ( 4.325 -0.664 0.000) 4.375 1.684 ( -0.369 -2.867 0.000) 2.891 1.684 ( -1.320 1.255 -0.000) 1.822 1.705 ( -0.563 2.526 0.000) 2.588 1.740 ( 0.687 -1.145 0.000) 1.336 1.749 ( 0.099 -0.216 0.000) 0.238 1.773 ( -0.654 1.092 -0.000) 1.272 1.819 ( -0.180 1.700 0.000) 1.710 1.834 ( 0.299 -1.191 0.000) 1.228 1.872 ( 1.399 -1.420 -0.000) 1.994 1.873 ( -0.210 -0.514 0.000) 0.555 1.886 ( 0.871 0.983 0.000) 1.313 1.911 ( -3.995 0.558 0.000) 4.034 1.926 ( 0.007 -1.629 0.000) 1.629 1.929 ( 0.393 -1.878 0.000) 1.919 1.989 ( 1.185 -1.037 0.000) 1.574 2.018 ( 2.423 -4.052 0.000) 4.721 2.090 ( 0.687 -1.078 -0.000) 1.278 2.092 ( -1.510 -1.696 0.000) 2.271 2.101 ( -1.617 1.704 0.000) 2.349 2.112 ( 2.365 0.441 0.000) 2.406 2.138 ( -2.078 -2.362 0.000) 3.146 2.139 ( 1.553 -1.366 -0.000) 2.068 2.189 ( -0.858 3.156 0.000) 3.271 2.219 ( -0.258 -0.363 0.000) 0.446 2.248 ( -0.457 1.609 0.000) 1.673 2.265 ( 0.505 -0.624 0.000) 0.803 2.265 ( -1.029 0.572 -0.000) 1.177 2.270 ( 1.439 -0.025 0.000) 1.439 2.284 ( 0.169 2.012 0.000) 2.019 2.309 ( 1.067 2.539 -0.000) 2.754 2.339 ( -0.097 0.529 0.000) 0.537 2.354 ( -2.810 -1.687 0.000) 3.278 2.417 ( 1.435 2.040 0.000) 2.494 2.431 ( -0.951 0.589 0.000) 1.119 2.464 ( 0.593 0.678 0.000) 0.900 2.482 ( -0.277 1.816 0.000) 1.837 2.496 ( -0.304 -0.429 0.000) 0.526 2.518 ( -0.442 -0.283 0.000) 0.524 2.522 ( 2.098 1.707 -0.000) 2.704 2.567 ( -0.499 0.693 0.000) 0.854 2.629 ( -2.485 -3.191 0.000) 4.044 2.631 ( 1.228 -3.546 -0.000) 3.753 2.710 ( 0.593 0.514 0.000) 0.785 2.741 ( -1.565 -0.648 0.000) 1.694 2.753 ( -0.829 -0.660 0.000) 1.059 2.756 ( 1.066 0.069 0.000) 1.068 2.805 ( 2.627 -1.933 0.000) 3.261 2.810 ( -1.078 -1.400 0.000) 1.766 2.967 ( 3.808 6.751 0.000) 7.751 2.999 ( -4.451 4.552 0.000) 6.367 3.203 ( 3.808 0.301 0.000) 3.820 3.215 ( -2.942 0.357 0.000) 2.963 3.286 ( -1.903 -0.819 0.000) 2.072 3.300 ( 1.753 -2.290 0.000) 2.884 3.392 ( 0.553 4.339 0.000) 4.375 3.411 ( -0.563 3.441 0.000) 3.486 3.472 ( 1.916 1.861 0.000) 2.671 3.474 ( -1.736 0.924 -0.000) 1.967 3.535 ( -1.343 -1.562 0.000) 2.060 3.547 ( 0.609 -0.785 0.000) 0.993 3.585 ( -1.417 -1.144 0.000) 1.821 3.588 ( 1.899 -2.205 -0.000) 2.910 3.636 ( 0.190 0.236 0.000) 0.304 3.653 ( -0.267 -0.587 0.000) 0.645 3.817 ( -0.947 -0.222 0.000) 0.973 3.828 ( 1.112 -1.063 0.000) 1.538 3.861 ( 1.000 1.504 0.000) 1.806 3.886 ( -1.942 1.056 0.000) 2.211 3.905 ( 0.756 -0.236 -0.000) 0.792 3.936 ( -0.480 0.766 0.000) 0.904 3.967 ( 1.466 -2.360 0.000) 2.778 3.985 ( -0.936 -1.779 0.000) 2.010 4.394 ( 0.032 -0.081 0.000) 0.087 4.394 ( -0.030 -0.093 0.000) 0.097 5.008 ( -0.073 -0.242 -0.004) 0.253 5.009 ( 0.073 -0.244 0.004) 0.255 8.682 ( 0.251 0.065 -0.000) 0.259 8.683 ( -0.300 0.023 0.000) 0.301 8.734 ( 0.085 -1.025 0.000) 1.028 8.740 ( 0.001 -1.409 0.000) 1.409 8.800 ( -0.378 1.223 0.000) 1.280 8.804 ( 0.336 0.899 0.000) 0.960 9.509 ( 0.631 0.442 0.000) 0.771 9.510 ( -0.644 0.397 0.000) 0.756 10.452 ( -0.020 0.308 0.000) 0.308 10.453 ( -0.026 0.279 0.000) 0.280 10.732 ( 4.343 -3.203 0.000) 5.397 10.743 ( -4.262 -3.980 0.000) 5.831 10.988 ( -2.479 5.049 0.000) 5.625 10.998 ( 2.454 4.300 0.000) 4.951 12.158 ( -5.480 -1.028 0.000) 5.576 12.161 ( 5.433 -1.147 0.000) 5.553 12.310 ( 6.377 0.749 -0.000) 6.421 12.312 ( -6.221 0.660 0.000) 6.256 12.716 ( -2.368 -3.416 0.000) 4.156 12.721 ( 2.284 -3.672 0.000) 4.324 12.945 ( -2.076 1.632 0.000) 2.640 12.946 ( 2.047 1.523 0.000) 2.552 14.505 ( 1.744 -0.026 0.000) 1.744 14.507 ( -1.733 -0.078 0.000) 1.734 ======================= Grid point 103 (24/24) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 0.000 -0.000 0.000) 0.000 0.544 ( 0.000 0.000 0.000) 0.000 0.638 ( 0.000 0.000 0.000) 0.000 0.638 ( 0.000 0.000 0.000) 0.000 0.704 ( 0.000 -0.000 -2.874) 2.874 0.704 ( -0.000 0.000 2.874) 2.874 0.776 ( -0.000 0.000 -0.551) 0.551 0.776 ( -0.000 0.000 0.551) 0.551 0.789 ( 0.000 -0.000 0.000) 0.000 0.789 ( 0.000 0.000 0.000) 0.000 0.815 ( 0.000 -0.000 -0.207) 0.207 0.815 ( -0.000 0.000 0.207) 0.207 0.900 ( -0.000 0.000 0.000) 0.000 0.900 ( 0.000 0.000 0.000) 0.000 1.068 ( -0.000 -0.000 0.000) 0.000 1.068 ( 0.000 0.000 0.000) 0.000 1.071 ( -0.000 -0.000 -3.104) 3.104 1.071 ( 0.000 0.000 3.104) 3.104 1.168 ( 0.000 -0.000 -0.548) 0.548 1.168 ( 0.000 0.000 0.548) 0.548 1.256 ( 0.000 -0.000 0.000) 0.000 1.256 ( 0.000 0.000 0.000) 0.000 1.320 ( -0.000 -0.000 0.000) 0.000 1.320 ( 0.000 0.000 0.000) 0.000 1.368 ( 0.000 -0.000 0.000) 0.000 1.368 ( 0.000 0.000 0.000) 0.000 1.406 ( -0.000 0.000 -1.255) 1.255 1.406 ( 0.000 -0.000 1.255) 1.255 1.517 ( 0.000 -0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.524 ( 0.000 -0.000 -1.343) 1.343 1.524 ( 0.000 -0.000 1.343) 1.343 1.564 ( -0.000 -0.000 0.000) 0.000 1.564 ( -0.000 0.000 0.000) 0.000 1.572 ( -0.000 -0.000 -2.488) 2.488 1.572 ( 0.000 0.000 2.488) 2.488 1.646 ( 0.000 -0.000 -2.421) 2.421 1.646 ( 0.000 0.000 2.421) 2.421 1.659 ( -0.000 0.000 0.000) 0.000 1.659 ( 0.000 0.000 0.000) 0.000 1.736 ( 0.000 0.000 -0.578) 0.578 1.736 ( 0.000 -0.000 0.578) 0.578 1.758 ( -0.000 0.000 0.000) 0.000 1.758 ( 0.000 0.000 0.000) 0.000 1.849 ( -0.000 -0.000 -4.584) 4.584 1.849 ( 0.000 0.000 4.584) 4.584 1.849 ( -0.000 0.000 0.000) 0.000 1.849 ( 0.000 0.000 0.000) 0.000 1.898 ( 0.000 0.000 -1.867) 1.867 1.898 ( -0.000 0.000 1.867) 1.867 1.922 ( -0.000 -0.000 0.000) 0.000 1.922 ( 0.000 0.000 0.000) 0.000 1.959 ( 0.000 0.000 -1.928) 1.928 1.959 ( -0.000 0.000 1.928) 1.928 2.070 ( 0.000 0.000 -0.957) 0.957 2.070 ( 0.000 -0.000 0.957) 0.957 2.114 ( -0.000 0.000 0.000) 0.000 2.114 ( 0.000 0.000 0.000) 0.000 2.133 ( 0.000 0.000 0.000) 0.000 2.133 ( 0.000 0.000 0.000) 0.000 2.216 ( 0.000 0.000 -2.166) 2.166 2.216 ( 0.000 0.000 2.166) 2.166 2.265 ( -0.000 -0.000 0.000) 0.000 2.265 ( 0.000 0.000 0.000) 0.000 2.280 ( 0.000 -0.000 -0.105) 0.105 2.280 ( 0.000 0.000 0.105) 0.105 2.320 ( -0.000 -0.000 0.000) 0.000 2.320 ( 0.000 0.000 0.000) 0.000 2.338 ( 0.000 0.000 -1.716) 1.716 2.338 ( 0.000 0.000 1.716) 1.716 2.440 ( 0.000 0.000 -2.464) 2.464 2.440 ( 0.000 0.000 2.464) 2.464 2.483 ( -0.000 -0.000 -1.820) 1.820 2.483 ( -0.000 -0.000 1.820) 1.820 2.491 ( 0.000 -0.000 0.000) 0.000 2.491 ( 0.000 0.000 0.000) 0.000 2.566 ( 0.000 0.000 -0.683) 0.683 2.566 ( -0.000 0.000 0.683) 0.683 2.590 ( -0.000 0.000 0.000) 0.000 2.590 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.746 ( 0.000 -0.000 -2.390) 2.390 2.746 ( 0.000 0.000 2.390) 2.390 2.792 ( 0.000 0.000 -1.743) 1.743 2.792 ( 0.000 0.000 1.743) 1.743 3.055 ( 0.000 -0.000 -6.864) 6.864 3.055 ( 0.000 0.000 6.864) 6.864 3.213 ( 0.000 0.000 0.000) 0.000 3.213 ( 0.000 0.000 0.000) 0.000 3.270 ( 0.000 0.000 -0.166) 0.166 3.270 ( 0.000 -0.000 0.166) 0.166 3.471 ( -0.000 -0.000 -2.074) 2.074 3.471 ( 0.000 0.000 2.074) 2.074 3.483 ( -0.000 -0.000 0.000) 0.000 3.483 ( 0.000 0.000 0.000) 0.000 3.516 ( -0.000 0.000 0.000) 0.000 3.516 ( 0.000 0.000 0.000) 0.000 3.560 ( 0.000 0.000 -1.098) 1.098 3.560 ( 0.000 -0.000 1.098) 1.098 3.643 ( 0.000 0.000 0.000) 0.000 3.643 ( 0.000 0.000 0.000) 0.000 3.815 ( 0.000 0.000 -2.035) 2.035 3.815 ( 0.000 0.000 2.035) 2.035 3.897 ( -0.000 -0.000 0.000) 0.000 3.897 ( 0.000 0.000 0.000) 0.000 3.917 ( -0.000 -0.000 -3.072) 3.072 3.917 ( -0.000 0.000 3.072) 3.072 3.949 ( 0.000 -0.000 0.000) 0.000 3.949 ( 0.000 0.000 0.000) 0.000 4.393 ( 0.000 0.000 -0.102) 0.102 4.393 ( 0.000 0.000 0.102) 0.102 5.005 ( 0.000 0.000 0.000) 0.000 5.005 ( 0.000 0.000 0.000) 0.000 8.684 ( 0.000 0.000 -0.889) 0.889 8.684 ( 0.000 0.000 0.889) 0.889 8.723 ( 0.000 -0.000 0.000) 0.000 8.723 ( 0.000 0.000 0.000) 0.000 8.813 ( 0.000 0.000 0.000) 0.000 8.813 ( 0.000 0.000 0.000) 0.000 9.515 ( 0.000 0.000 -0.614) 0.614 9.515 ( 0.000 0.000 0.614) 0.614 10.457 ( 0.000 0.000 -0.003) 0.003 10.457 ( 0.000 0.000 0.003) 0.003 10.698 ( 0.000 0.000 0.000) 0.000 10.698 ( 0.000 0.000 0.000) 0.000 11.046 ( 0.000 0.000 0.000) 0.000 11.046 ( 0.000 0.000 0.000) 0.000 12.145 ( 0.000 0.000 -0.103) 0.103 12.145 ( 0.000 0.000 0.103) 0.103 12.320 ( -0.000 0.000 -1.294) 1.294 12.320 ( 0.000 0.000 1.294) 1.294 12.676 ( 0.000 0.000 0.000) 0.000 12.676 ( 0.000 0.000 0.000) 0.000 12.963 ( 0.000 0.000 0.000) 0.000 12.963 ( 0.000 0.000 0.000) 0.000 14.505 ( 0.000 0.000 -0.369) 0.369 14.505 ( 0.000 0.000 0.369) 0.369 =================== 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 3/13248 10.0 6.552 6.552 7.917 -0.000 0.000 0.000 3/13248 20.0 1.848 1.848 1.941 0.000 0.000 0.000 3/13248 30.0 0.978 0.978 0.978 0.000 0.000 0.000 3/13248 40.0 0.663 0.663 0.649 0.000 0.000 0.000 3/13248 50.0 0.505 0.505 0.489 0.000 0.000 0.000 3/13248 60.0 0.409 0.409 0.395 0.000 0.000 0.000 3/13248 70.0 0.346 0.346 0.334 0.000 0.000 0.000 3/13248 80.0 0.300 0.300 0.290 0.000 0.000 0.000 3/13248 90.0 0.266 0.266 0.257 0.000 0.000 0.000 3/13248 100.0 0.239 0.239 0.232 0.000 0.000 0.000 3/13248 110.0 0.217 0.217 0.212 0.000 0.000 0.000 3/13248 120.0 0.199 0.199 0.195 0.000 0.000 0.000 3/13248 130.0 0.184 0.184 0.181 0.000 0.000 0.000 3/13248 140.0 0.171 0.171 0.169 0.000 0.000 0.000 3/13248 150.0 0.160 0.160 0.159 0.000 0.000 0.000 3/13248 160.0 0.150 0.150 0.150 0.000 0.000 0.000 3/13248 170.0 0.142 0.142 0.142 0.000 0.000 0.000 3/13248 180.0 0.134 0.134 0.135 0.000 0.000 0.000 3/13248 190.0 0.127 0.127 0.128 0.000 0.000 0.000 3/13248 200.0 0.121 0.121 0.123 0.000 0.000 0.000 3/13248 210.0 0.116 0.116 0.117 0.000 0.000 0.000 3/13248 220.0 0.111 0.111 0.112 0.000 0.000 0.000 3/13248 230.0 0.106 0.106 0.108 0.000 0.000 0.000 3/13248 240.0 0.102 0.102 0.104 0.000 0.000 0.000 3/13248 250.0 0.098 0.098 0.100 -0.000 0.000 0.000 3/13248 260.0 0.094 0.094 0.096 -0.000 0.000 0.000 3/13248 270.0 0.091 0.091 0.093 -0.000 0.000 0.000 3/13248 280.0 0.088 0.088 0.090 -0.000 0.000 0.000 3/13248 290.0 0.085 0.085 0.087 -0.000 0.000 0.000 3/13248 300.0 0.082 0.082 0.084 -0.000 0.000 0.000 3/13248 310.0 0.079 0.079 0.082 -0.000 0.000 0.000 3/13248 320.0 0.077 0.077 0.079 -0.000 0.000 0.000 3/13248 330.0 0.075 0.075 0.077 -0.000 0.000 0.000 3/13248 340.0 0.073 0.073 0.075 -0.000 0.000 0.000 3/13248 350.0 0.071 0.071 0.073 -0.000 0.000 0.000 3/13248 360.0 0.069 0.069 0.071 -0.000 0.000 0.000 3/13248 370.0 0.067 0.067 0.069 -0.000 0.000 0.000 3/13248 380.0 0.065 0.065 0.067 -0.000 0.000 0.000 3/13248 390.0 0.063 0.063 0.066 -0.000 0.000 0.000 3/13248 400.0 0.062 0.062 0.064 -0.000 0.000 0.000 3/13248 410.0 0.060 0.060 0.063 -0.000 0.000 0.000 3/13248 420.0 0.059 0.059 0.061 -0.000 0.000 0.000 3/13248 430.0 0.058 0.058 0.060 -0.000 0.000 0.000 3/13248 440.0 0.056 0.056 0.059 -0.000 0.000 0.000 3/13248 450.0 0.055 0.055 0.057 -0.000 0.000 0.000 3/13248 460.0 0.054 0.054 0.056 -0.000 0.000 0.000 3/13248 470.0 0.053 0.053 0.055 -0.000 0.000 0.000 3/13248 480.0 0.052 0.052 0.054 -0.000 0.000 0.000 3/13248 490.0 0.051 0.051 0.053 -0.000 0.000 0.000 3/13248 500.0 0.050 0.050 0.052 -0.000 0.000 0.000 3/13248 510.0 0.049 0.049 0.051 -0.000 0.000 0.000 3/13248 520.0 0.048 0.048 0.050 -0.000 0.000 0.000 3/13248 530.0 0.047 0.047 0.049 -0.000 0.000 0.000 3/13248 540.0 0.046 0.046 0.048 -0.000 0.000 0.000 3/13248 550.0 0.045 0.045 0.047 -0.000 0.000 0.000 3/13248 560.0 0.044 0.044 0.046 -0.000 0.000 0.000 3/13248 570.0 0.044 0.044 0.046 -0.000 0.000 0.000 3/13248 580.0 0.043 0.043 0.045 -0.000 0.000 0.000 3/13248 590.0 0.042 0.042 0.044 -0.000 0.000 0.000 3/13248 600.0 0.041 0.041 0.043 -0.000 0.000 0.000 3/13248 610.0 0.041 0.041 0.043 -0.000 0.000 0.000 3/13248 620.0 0.040 0.040 0.042 -0.000 0.000 0.000 3/13248 630.0 0.040 0.040 0.041 -0.000 0.000 0.000 3/13248 640.0 0.039 0.039 0.041 -0.000 0.000 0.000 3/13248 650.0 0.038 0.038 0.040 -0.000 0.000 0.000 3/13248 660.0 0.038 0.038 0.039 -0.000 0.000 0.000 3/13248 670.0 0.037 0.037 0.039 -0.000 0.000 0.000 3/13248 680.0 0.037 0.037 0.038 -0.000 0.000 0.000 3/13248 690.0 0.036 0.036 0.038 -0.000 0.000 0.000 3/13248 700.0 0.036 0.036 0.037 -0.000 0.000 0.000 3/13248 710.0 0.035 0.035 0.037 -0.000 0.000 0.000 3/13248 720.0 0.035 0.035 0.036 -0.000 0.000 0.000 3/13248 730.0 0.034 0.034 0.036 -0.000 0.000 0.000 3/13248 740.0 0.034 0.034 0.035 -0.000 0.000 0.000 3/13248 750.0 0.033 0.033 0.035 -0.000 0.000 0.000 3/13248 760.0 0.033 0.033 0.034 -0.000 0.000 0.000 3/13248 770.0 0.032 0.032 0.034 -0.000 0.000 0.000 3/13248 780.0 0.032 0.032 0.033 -0.000 0.000 0.000 3/13248 790.0 0.032 0.032 0.033 -0.000 0.000 0.000 3/13248 800.0 0.031 0.031 0.033 -0.000 0.000 0.000 3/13248 810.0 0.031 0.031 0.032 -0.000 0.000 0.000 3/13248 820.0 0.030 0.030 0.032 -0.000 0.000 0.000 3/13248 830.0 0.030 0.030 0.031 -0.000 0.000 0.000 3/13248 840.0 0.030 0.030 0.031 -0.000 0.000 0.000 3/13248 850.0 0.029 0.029 0.031 -0.000 0.000 0.000 3/13248 860.0 0.029 0.029 0.030 -0.000 0.000 0.000 3/13248 870.0 0.029 0.029 0.030 -0.000 0.000 0.000 3/13248 880.0 0.028 0.028 0.030 -0.000 0.000 0.000 3/13248 890.0 0.028 0.028 0.029 -0.000 0.000 0.000 3/13248 900.0 0.028 0.028 0.029 -0.000 0.000 0.000 3/13248 910.0 0.027 0.027 0.029 -0.000 0.000 0.000 3/13248 920.0 0.027 0.027 0.028 -0.000 0.000 0.000 3/13248 930.0 0.027 0.027 0.028 -0.000 0.000 0.000 3/13248 940.0 0.027 0.027 0.028 -0.000 0.000 0.000 3/13248 950.0 0.026 0.026 0.028 -0.000 0.000 0.000 3/13248 960.0 0.026 0.026 0.027 -0.000 0.000 0.000 3/13248 970.0 0.026 0.026 0.027 -0.000 0.000 0.000 3/13248 980.0 0.025 0.025 0.027 -0.000 0.000 0.000 3/13248 990.0 0.025 0.025 0.026 -0.000 0.000 0.000 3/13248 1000.0 0.025 0.025 0.026 -0.000 0.000 0.000 3/13248 Thermal conductivity related properties were written into "kappa-m446.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:50:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|