----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:52:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.436850730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.004320869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.336409159999999 Atomic positions (fractional): *1 P 0.48050000429830 0.65172710581146 0.99716769366050 30.974 2 P 0.01949999570170 0.84827289418854 0.49716769366050 30.974 3 P 0.98050000429830 0.84827289418854 0.00283230633950 30.974 4 P 0.51949999570170 0.65172710581146 0.50283230633950 30.974 5 P 0.51949999570170 0.34827289418854 0.00283230633950 30.974 6 P 0.98050000429830 0.15172710581146 0.50283230633950 30.974 7 P 0.01949999570170 0.15172710581146 0.99716769366050 30.974 8 P 0.48050000429830 0.34827289418854 0.49716769366050 30.974 *9 P 0.58151929560091 0.62294235521844 0.81837671788704 30.974 10 P 0.91848070439909 0.87705764478156 0.31837671788704 30.974 11 P 0.08151929560091 0.87705764478156 0.18162328211296 30.974 12 P 0.41848070439909 0.62294235521844 0.68162328211296 30.974 *13 P 0.00000000000000 0.46943012760224 0.75000000000000 30.974 14 P 0.50000000000000 0.03056987239776 0.25000000000000 30.974 15 P 0.00000000000000 0.53056987239776 0.25000000000000 30.974 16 P 0.50000000000000 0.96943012760224 0.75000000000000 30.974 *17 P 0.68161757812310 0.24071558245513 0.26306036856946 30.974 18 P 0.81838242187690 0.25928441754488 0.76306036856946 30.974 19 P 0.18161757812310 0.25928441754488 0.73693963143054 30.974 20 P 0.31838242187690 0.24071558245513 0.23693963143054 30.974 21 P 0.31838242187690 0.75928441754487 0.73693963143054 30.974 22 P 0.18161757812310 0.74071558245513 0.23693963143054 30.974 23 P 0.81838242187690 0.74071558245513 0.26306036856946 30.974 24 P 0.68161757812310 0.75928441754487 0.76306036856946 30.974 *25 P 0.59853002404209 0.21327093909819 0.06566889472804 30.974 26 P 0.90146997595791 0.28672906090181 0.56566889472804 30.974 27 P 0.09853002404209 0.28672906090181 0.93433110527196 30.974 28 P 0.40146997595791 0.21327093909819 0.43433110527196 30.974 29 P 0.40146997595791 0.78672906090181 0.93433110527196 30.974 30 P 0.09853002404209 0.71327093909819 0.43433110527196 30.974 31 P 0.90146997595791 0.71327093909819 0.06566889472804 30.974 32 P 0.59853002404209 0.78672906090181 0.56566889472804 30.974 *33 P 0.57797856799608 0.13342826967589 0.38608252654970 30.974 34 P 0.92202143200392 0.36657173032411 0.88608252654970 30.974 35 P 0.07797856799608 0.36657173032411 0.61391747345030 30.974 36 P 0.42202143200392 0.13342826967589 0.11391747345030 30.974 37 P 0.42202143200392 0.86657173032411 0.61391747345030 30.974 38 P 0.07797856799608 0.63342826967589 0.11391747345030 30.974 39 P 0.92202143200392 0.63342826967589 0.38608252654970 30.974 40 P 0.57797856799608 0.86657173032411 0.88608252654970 30.974 41 P 0.58151929560091 0.37705764478156 0.31837671788704 30.974 42 P 0.91848070439909 0.12294235521844 0.81837671788704 30.974 43 P 0.08151929560091 0.12294235521844 0.68162328211296 30.974 44 P 0.41848070439909 0.37705764478156 0.18162328211296 30.974 *45 K 0.76886415508891 0.98868848690953 0.57663578486805 39.098 46 K 0.73113584491109 0.51131151309047 0.07663578486805 39.098 47 K 0.26886415508891 0.51131151309047 0.42336421513195 39.098 48 K 0.23113584491109 0.98868848690953 0.92336421513195 39.098 49 K 0.23113584491109 0.01131151309047 0.42336421513195 39.098 50 K 0.26886415508891 0.48868848690953 0.92336421513195 39.098 51 K 0.73113584491109 0.48868848690953 0.57663578486805 39.098 52 K 0.76886415508891 0.01131151309047 0.07663578486805 39.098 *53 K 0.50000000000000 0.20622261857174 0.75000000000000 39.098 54 K 0.00000000000000 0.29377738142826 0.25000000000000 39.098 55 K 0.50000000000000 0.79377738142826 0.25000000000000 39.098 56 K 0.00000000000000 0.70622261857174 0.75000000000000 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.436850730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.004320869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.336409159999999 Atomic positions (fractional): *1 P 0.48050000429830 0.65172710581146 0.99716769366050 30.974 > 1 2 P 0.01949999570170 0.84827289418854 0.49716769366050 30.974 > 2 3 P 0.98050000429830 0.84827289418854 0.00283230633950 30.974 > 3 4 P 0.51949999570170 0.65172710581146 0.50283230633950 30.974 > 4 5 P 0.51949999570170 0.34827289418854 0.00283230633950 30.974 > 5 6 P 0.98050000429830 0.15172710581146 0.50283230633950 30.974 > 6 7 P 0.01949999570170 0.15172710581146 0.99716769366050 30.974 > 7 8 P 0.48050000429830 0.34827289418854 0.49716769366050 30.974 > 8 *9 P 0.58151929560091 0.62294235521844 0.81837671788704 30.974 > 9 10 P 0.91848070439909 0.87705764478156 0.31837671788704 30.974 > 10 11 P 0.08151929560091 0.87705764478156 0.18162328211296 30.974 > 11 12 P 0.41848070439909 0.62294235521844 0.68162328211296 30.974 > 12 *13 P 0.00000000000000 0.46943012760224 0.75000000000000 30.974 > 13 14 P 0.50000000000000 0.03056987239776 0.25000000000000 30.974 > 14 15 P 0.00000000000000 0.53056987239776 0.25000000000000 30.974 > 15 16 P 0.50000000000000 0.96943012760224 0.75000000000000 30.974 > 16 *17 P 0.68161757812310 0.24071558245513 0.26306036856946 30.974 > 17 18 P 0.81838242187690 0.25928441754488 0.76306036856946 30.974 > 18 19 P 0.18161757812310 0.25928441754488 0.73693963143054 30.974 > 19 20 P 0.31838242187690 0.24071558245513 0.23693963143054 30.974 > 20 21 P 0.31838242187690 0.75928441754487 0.73693963143054 30.974 > 21 22 P 0.18161757812310 0.74071558245513 0.23693963143054 30.974 > 22 23 P 0.81838242187690 0.74071558245513 0.26306036856946 30.974 > 23 24 P 0.68161757812310 0.75928441754487 0.76306036856946 30.974 > 24 *25 P 0.59853002404209 0.21327093909819 0.06566889472804 30.974 > 25 26 P 0.90146997595791 0.28672906090181 0.56566889472804 30.974 > 26 27 P 0.09853002404209 0.28672906090181 0.93433110527196 30.974 > 27 28 P 0.40146997595791 0.21327093909819 0.43433110527196 30.974 > 28 29 P 0.40146997595791 0.78672906090181 0.93433110527196 30.974 > 29 30 P 0.09853002404209 0.71327093909819 0.43433110527196 30.974 > 30 31 P 0.90146997595791 0.71327093909819 0.06566889472804 30.974 > 31 32 P 0.59853002404209 0.78672906090181 0.56566889472804 30.974 > 32 *33 P 0.57797856799608 0.13342826967589 0.38608252654970 30.974 > 33 34 P 0.92202143200392 0.36657173032411 0.88608252654970 30.974 > 34 35 P 0.07797856799608 0.36657173032411 0.61391747345030 30.974 > 35 36 P 0.42202143200392 0.13342826967589 0.11391747345030 30.974 > 36 37 P 0.42202143200392 0.86657173032411 0.61391747345030 30.974 > 37 38 P 0.07797856799608 0.63342826967589 0.11391747345030 30.974 > 38 39 P 0.92202143200392 0.63342826967589 0.38608252654970 30.974 > 39 40 P 0.57797856799608 0.86657173032411 0.88608252654970 30.974 > 40 41 P 0.58151929560091 0.37705764478156 0.31837671788704 30.974 > 41 42 P 0.91848070439909 0.12294235521844 0.81837671788704 30.974 > 42 43 P 0.08151929560091 0.12294235521844 0.68162328211296 30.974 > 43 44 P 0.41848070439909 0.37705764478156 0.18162328211296 30.974 > 44 *45 K 0.76886415508891 0.98868848690953 0.57663578486805 39.098 > 45 46 K 0.73113584491109 0.51131151309047 0.07663578486805 39.098 > 46 47 K 0.26886415508891 0.51131151309047 0.42336421513195 39.098 > 47 48 K 0.23113584491109 0.98868848690953 0.92336421513195 39.098 > 48 49 K 0.23113584491109 0.01131151309047 0.42336421513195 39.098 > 49 50 K 0.26886415508891 0.48868848690953 0.92336421513195 39.098 > 50 51 K 0.73113584491109 0.48868848690953 0.57663578486805 39.098 > 51 52 K 0.76886415508891 0.01131151309047 0.07663578486805 39.098 > 52 *53 K 0.50000000000000 0.20622261857174 0.75000000000000 39.098 > 53 54 K 0.00000000000000 0.29377738142826 0.25000000000000 39.098 > 54 55 K 0.50000000000000 0.79377738142826 0.25000000000000 39.098 > 55 56 K 0.00000000000000 0.70622261857174 0.75000000000000 39.098 > 56 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.436850730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.004320869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 20.672818319999998 Atomic positions (fractional): *1 P 0.48050000429830 0.65172710581146 0.49858384683025 30.974 > 1 2 P 0.48050000429830 0.65172710581146 0.99858384683025 30.974 > 1 3 P 0.01949999570170 0.84827289418854 0.24858384683025 30.974 > 2 4 P 0.01949999570170 0.84827289418854 0.74858384683025 30.974 > 2 5 P 0.98050000429830 0.84827289418854 0.00141615316975 30.974 > 3 6 P 0.98050000429830 0.84827289418854 0.50141615316975 30.974 > 3 7 P 0.51949999570170 0.65172710581146 0.25141615316975 30.974 > 4 8 P 0.51949999570170 0.65172710581146 0.75141615316975 30.974 > 4 9 P 0.51949999570170 0.34827289418854 0.00141615316975 30.974 > 5 10 P 0.51949999570170 0.34827289418854 0.50141615316975 30.974 > 5 11 P 0.98050000429830 0.15172710581146 0.25141615316975 30.974 > 6 12 P 0.98050000429830 0.15172710581146 0.75141615316975 30.974 > 6 13 P 0.01949999570170 0.15172710581146 0.49858384683025 30.974 > 7 14 P 0.01949999570170 0.15172710581146 0.99858384683025 30.974 > 7 15 P 0.48050000429830 0.34827289418854 0.24858384683025 30.974 > 8 16 P 0.48050000429830 0.34827289418854 0.74858384683025 30.974 > 8 *17 P 0.58151929560091 0.62294235521844 0.40918835894352 30.974 > 9 18 P 0.58151929560091 0.62294235521844 0.90918835894352 30.974 > 9 19 P 0.91848070439909 0.87705764478156 0.15918835894352 30.974 > 10 20 P 0.91848070439909 0.87705764478156 0.65918835894352 30.974 > 10 21 P 0.08151929560091 0.87705764478156 0.09081164105648 30.974 > 11 22 P 0.08151929560091 0.87705764478156 0.59081164105648 30.974 > 11 23 P 0.41848070439909 0.62294235521844 0.34081164105648 30.974 > 12 24 P 0.41848070439909 0.62294235521844 0.84081164105648 30.974 > 12 *25 P 0.00000000000000 0.46943012760224 0.37500000000000 30.974 > 13 26 P 0.00000000000000 0.46943012760224 0.87500000000000 30.974 > 13 27 P 0.50000000000000 0.03056987239776 0.12500000000000 30.974 > 14 28 P 0.50000000000000 0.03056987239776 0.62500000000000 30.974 > 14 29 P 0.00000000000000 0.53056987239776 0.12500000000000 30.974 > 15 30 P 0.00000000000000 0.53056987239776 0.62500000000000 30.974 > 15 31 P 0.50000000000000 0.96943012760224 0.37500000000000 30.974 > 16 32 P 0.50000000000000 0.96943012760224 0.87500000000000 30.974 > 16 *33 P 0.68161757812310 0.24071558245513 0.13153018428473 30.974 > 17 34 P 0.68161757812310 0.24071558245513 0.63153018428473 30.974 > 17 35 P 0.81838242187690 0.25928441754488 0.38153018428473 30.974 > 18 36 P 0.81838242187690 0.25928441754488 0.88153018428473 30.974 > 18 37 P 0.18161757812310 0.25928441754488 0.36846981571527 30.974 > 19 38 P 0.18161757812310 0.25928441754488 0.86846981571527 30.974 > 19 39 P 0.31838242187690 0.24071558245513 0.11846981571527 30.974 > 20 40 P 0.31838242187690 0.24071558245513 0.61846981571527 30.974 > 20 41 P 0.31838242187690 0.75928441754487 0.36846981571527 30.974 > 21 42 P 0.31838242187690 0.75928441754487 0.86846981571527 30.974 > 21 43 P 0.18161757812310 0.74071558245513 0.11846981571527 30.974 > 22 44 P 0.18161757812310 0.74071558245513 0.61846981571527 30.974 > 22 45 P 0.81838242187690 0.74071558245513 0.13153018428473 30.974 > 23 46 P 0.81838242187690 0.74071558245513 0.63153018428473 30.974 > 23 47 P 0.68161757812310 0.75928441754487 0.38153018428473 30.974 > 24 48 P 0.68161757812310 0.75928441754487 0.88153018428473 30.974 > 24 *49 P 0.59853002404209 0.21327093909819 0.03283444736402 30.974 > 25 50 P 0.59853002404209 0.21327093909819 0.53283444736402 30.974 > 25 51 P 0.90146997595791 0.28672906090181 0.28283444736402 30.974 > 26 52 P 0.90146997595791 0.28672906090181 0.78283444736402 30.974 > 26 53 P 0.09853002404209 0.28672906090181 0.46716555263598 30.974 > 27 54 P 0.09853002404209 0.28672906090181 0.96716555263598 30.974 > 27 55 P 0.40146997595791 0.21327093909819 0.21716555263598 30.974 > 28 56 P 0.40146997595791 0.21327093909819 0.71716555263598 30.974 > 28 57 P 0.40146997595791 0.78672906090181 0.46716555263598 30.974 > 29 58 P 0.40146997595791 0.78672906090181 0.96716555263598 30.974 > 29 59 P 0.09853002404209 0.71327093909819 0.21716555263598 30.974 > 30 60 P 0.09853002404209 0.71327093909819 0.71716555263598 30.974 > 30 61 P 0.90146997595791 0.71327093909819 0.03283444736402 30.974 > 31 62 P 0.90146997595791 0.71327093909819 0.53283444736402 30.974 > 31 63 P 0.59853002404209 0.78672906090181 0.28283444736402 30.974 > 32 64 P 0.59853002404209 0.78672906090181 0.78283444736402 30.974 > 32 *65 P 0.57797856799608 0.13342826967589 0.19304126327485 30.974 > 33 66 P 0.57797856799608 0.13342826967589 0.69304126327485 30.974 > 33 67 P 0.92202143200392 0.36657173032411 0.44304126327485 30.974 > 34 68 P 0.92202143200392 0.36657173032411 0.94304126327485 30.974 > 34 69 P 0.07797856799608 0.36657173032411 0.30695873672515 30.974 > 35 70 P 0.07797856799608 0.36657173032411 0.80695873672515 30.974 > 35 71 P 0.42202143200392 0.13342826967589 0.05695873672515 30.974 > 36 72 P 0.42202143200392 0.13342826967589 0.55695873672515 30.974 > 36 73 P 0.42202143200392 0.86657173032411 0.30695873672515 30.974 > 37 74 P 0.42202143200392 0.86657173032411 0.80695873672515 30.974 > 37 75 P 0.07797856799608 0.63342826967589 0.05695873672515 30.974 > 38 76 P 0.07797856799608 0.63342826967589 0.55695873672515 30.974 > 38 77 P 0.92202143200392 0.63342826967589 0.19304126327485 30.974 > 39 78 P 0.92202143200392 0.63342826967589 0.69304126327485 30.974 > 39 79 P 0.57797856799608 0.86657173032411 0.44304126327485 30.974 > 40 80 P 0.57797856799608 0.86657173032411 0.94304126327485 30.974 > 40 81 P 0.58151929560091 0.37705764478156 0.15918835894352 30.974 > 41 82 P 0.58151929560091 0.37705764478156 0.65918835894352 30.974 > 41 83 P 0.91848070439909 0.12294235521844 0.40918835894352 30.974 > 42 84 P 0.91848070439909 0.12294235521844 0.90918835894352 30.974 > 42 85 P 0.08151929560091 0.12294235521844 0.34081164105648 30.974 > 43 86 P 0.08151929560091 0.12294235521844 0.84081164105648 30.974 > 43 87 P 0.41848070439909 0.37705764478156 0.09081164105648 30.974 > 44 88 P 0.41848070439909 0.37705764478156 0.59081164105648 30.974 > 44 *89 K 0.76886415508891 0.98868848690953 0.28831789243403 39.098 > 45 90 K 0.76886415508891 0.98868848690953 0.78831789243403 39.098 > 45 91 K 0.73113584491109 0.51131151309047 0.03831789243403 39.098 > 46 92 K 0.73113584491109 0.51131151309047 0.53831789243403 39.098 > 46 93 K 0.26886415508891 0.51131151309047 0.21168210756597 39.098 > 47 94 K 0.26886415508891 0.51131151309047 0.71168210756597 39.098 > 47 95 K 0.23113584491109 0.98868848690953 0.46168210756597 39.098 > 48 96 K 0.23113584491109 0.98868848690953 0.96168210756597 39.098 > 48 97 K 0.23113584491109 0.01131151309047 0.21168210756597 39.098 > 49 98 K 0.23113584491109 0.01131151309047 0.71168210756597 39.098 > 49 99 K 0.26886415508891 0.48868848690953 0.46168210756597 39.098 > 50 100 K 0.26886415508891 0.48868848690953 0.96168210756597 39.098 > 50 101 K 0.73113584491109 0.48868848690953 0.28831789243403 39.098 > 51 102 K 0.73113584491109 0.48868848690953 0.78831789243403 39.098 > 51 103 K 0.76886415508891 0.01131151309047 0.03831789243403 39.098 > 52 104 K 0.76886415508891 0.01131151309047 0.53831789243403 39.098 > 52 *105 K 0.50000000000000 0.20622261857174 0.37500000000000 39.098 > 53 106 K 0.50000000000000 0.20622261857174 0.87500000000000 39.098 > 53 107 K 0.00000000000000 0.29377738142826 0.12500000000000 39.098 > 54 108 K 0.00000000000000 0.29377738142826 0.62500000000000 39.098 > 54 109 K 0.50000000000000 0.79377738142826 0.12500000000000 39.098 > 55 110 K 0.50000000000000 0.79377738142826 0.62500000000000 39.098 > 55 111 K 0.00000000000000 0.70622261857174 0.37500000000000 39.098 > 56 112 K 0.00000000000000 0.70622261857174 0.87500000000000 39.098 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5880524 0.0000000 0.0000000 0.0000000 5.0972450 0.0000000 0.0000000 0.0000000 5.3468744 -------------------------- Born effective charges -------------------------- 1 P -0.7193983 0.0280281 -0.0594285 0.1010802 -0.8252547 0.1509795 -0.1360564 0.1734437 -1.0890840 2 P -0.7193983 0.0280281 0.0594285 0.1010802 -0.8252547 -0.1509795 0.1360564 -0.1734437 -1.0890840 3 P -0.7193983 -0.0280281 0.0594285 -0.1010802 -0.8252547 0.1509795 0.1360564 0.1734437 -1.0890840 4 P -0.7193983 -0.0280281 -0.0594285 -0.1010802 -0.8252547 -0.1509795 -0.1360564 -0.1734437 -1.0890840 5 P -0.7193983 0.0280281 -0.0594285 0.1010802 -0.8252547 0.1509795 -0.1360564 0.1734437 -1.0890840 6 P -0.7193983 0.0280281 0.0594285 0.1010802 -0.8252547 -0.1509795 0.1360564 -0.1734437 -1.0890840 7 P -0.7193983 -0.0280281 0.0594285 -0.1010802 -0.8252547 0.1509795 0.1360564 0.1734437 -1.0890840 8 P -0.7193983 -0.0280281 -0.0594285 -0.1010802 -0.8252547 -0.1509795 -0.1360564 -0.1734437 -1.0890840 9 P -0.2529634 0.0720982 0.0606393 0.2266316 -0.2942329 -0.0412314 -0.0916950 -0.0701162 0.2180938 10 P -0.2529634 0.0720982 -0.0606393 0.2266316 -0.2942329 0.0412314 0.0916950 0.0701162 0.2180938 11 P -0.2529634 -0.0720982 -0.0606393 -0.2266316 -0.2942329 -0.0412314 0.0916950 -0.0701162 0.2180938 12 P -0.2529634 -0.0720982 0.0606393 -0.2266316 -0.2942329 0.0412314 -0.0916950 0.0701162 0.2180938 13 P -0.6590843 0.0000000 -0.0224618 0.0000000 -1.3263547 0.0000000 -0.0030173 0.0000000 -0.6775554 14 P -0.6590843 0.0000000 0.0224618 0.0000000 -1.3263547 0.0000000 0.0030173 0.0000000 -0.6775554 15 P -0.6590843 0.0000000 -0.0224618 0.0000000 -1.3263547 0.0000000 -0.0030173 0.0000000 -0.6775554 16 P -0.6590843 0.0000000 0.0224618 0.0000000 -1.3263547 0.0000000 0.0030173 0.0000000 -0.6775554 17 P -0.3012233 0.0222711 0.1222875 0.0391015 -0.4197556 0.1184080 0.1918237 -0.0929466 -0.4020511 18 P -0.3012233 0.0222711 -0.1222875 0.0391015 -0.4197556 -0.1184080 -0.1918237 0.0929466 -0.4020511 19 P -0.3012233 -0.0222711 -0.1222875 -0.0391015 -0.4197556 0.1184080 -0.1918237 -0.0929466 -0.4020511 20 P -0.3012233 -0.0222711 0.1222875 -0.0391015 -0.4197556 -0.1184080 0.1918237 0.0929466 -0.4020511 21 P -0.3012233 0.0222711 0.1222875 0.0391015 -0.4197556 0.1184080 0.1918237 -0.0929466 -0.4020511 22 P -0.3012233 0.0222711 -0.1222875 0.0391015 -0.4197556 -0.1184080 -0.1918237 0.0929466 -0.4020511 23 P -0.3012233 -0.0222711 -0.1222875 -0.0391015 -0.4197556 0.1184080 -0.1918237 -0.0929466 -0.4020511 24 P -0.3012233 -0.0222711 0.1222875 -0.0391015 -0.4197556 -0.1184080 0.1918237 0.0929466 -0.4020511 25 P -0.1650206 -0.1061426 -0.0390381 -0.0271780 0.0008031 -0.2529504 0.0994621 -0.2187126 -0.0945668 26 P -0.1650206 -0.1061426 0.0390381 -0.0271780 0.0008031 0.2529504 -0.0994621 0.2187126 -0.0945668 27 P -0.1650206 0.1061426 0.0390381 0.0271780 0.0008031 -0.2529504 -0.0994621 -0.2187126 -0.0945668 28 P -0.1650206 0.1061426 -0.0390381 0.0271780 0.0008031 0.2529504 0.0994621 0.2187126 -0.0945668 29 P -0.1650206 -0.1061426 -0.0390381 -0.0271780 0.0008031 -0.2529504 0.0994621 -0.2187126 -0.0945668 30 P -0.1650206 -0.1061426 0.0390381 -0.0271780 0.0008031 0.2529504 -0.0994621 0.2187126 -0.0945668 31 P -0.1650206 0.1061426 0.0390381 0.0271780 0.0008031 -0.2529504 -0.0994621 -0.2187126 -0.0945668 32 P -0.1650206 0.1061426 -0.0390381 0.0271780 0.0008031 0.2529504 0.0994621 0.2187126 -0.0945668 33 P -0.2104014 -0.0871229 -0.0262579 0.2031183 0.1333639 0.2352935 -0.0974416 0.2540298 -0.2710938 34 P -0.2104014 -0.0871229 0.0262579 0.2031183 0.1333639 -0.2352935 0.0974416 -0.2540298 -0.2710938 35 P -0.2104014 0.0871229 0.0262579 -0.2031183 0.1333639 0.2352935 0.0974416 0.2540298 -0.2710938 36 P -0.2104014 0.0871229 -0.0262579 -0.2031183 0.1333639 -0.2352935 -0.0974416 -0.2540298 -0.2710938 37 P -0.2104014 -0.0871229 -0.0262579 0.2031183 0.1333639 0.2352935 -0.0974416 0.2540298 -0.2710938 38 P -0.2104014 -0.0871229 0.0262579 0.2031183 0.1333639 -0.2352935 0.0974416 -0.2540298 -0.2710938 39 P -0.2104014 0.0871229 0.0262579 -0.2031183 0.1333639 0.2352935 0.0974416 0.2540298 -0.2710938 40 P -0.2104014 0.0871229 -0.0262579 -0.2031183 0.1333639 -0.2352935 -0.0974416 -0.2540298 -0.2710938 41 P -0.2529634 -0.0720982 0.0606393 -0.2266316 -0.2942329 0.0412314 -0.0916950 0.0701162 0.2180938 42 P -0.2529634 -0.0720982 -0.0606393 -0.2266316 -0.2942329 -0.0412314 0.0916950 -0.0701162 0.2180938 43 P -0.2529634 0.0720982 -0.0606393 0.2266316 -0.2942329 0.0412314 0.0916950 0.0701162 0.2180938 44 P -0.2529634 0.0720982 0.0606393 0.2266316 -0.2942329 -0.0412314 -0.0916950 -0.0701162 0.2180938 45 K 1.3101616 0.2142683 -0.0667728 0.1558394 1.5234413 -0.0271725 -0.1234553 0.0754470 1.0705794 46 K 1.3101616 0.2142683 0.0667728 0.1558394 1.5234413 0.0271725 0.1234553 -0.0754470 1.0705794 47 K 1.3101616 -0.2142683 0.0667728 -0.1558394 1.5234413 -0.0271725 0.1234553 0.0754470 1.0705794 48 K 1.3101616 -0.2142683 -0.0667728 -0.1558394 1.5234413 0.0271725 -0.1234553 -0.0754470 1.0705794 49 K 1.3101616 0.2142683 -0.0667728 0.1558394 1.5234413 -0.0271725 -0.1234553 0.0754470 1.0705794 50 K 1.3101616 0.2142683 0.0667728 0.1558394 1.5234413 0.0271725 0.1234553 -0.0754470 1.0705794 51 K 1.3101616 -0.2142683 0.0667728 -0.1558394 1.5234413 -0.0271725 0.1234553 0.0754470 1.0705794 52 K 1.3101616 -0.2142683 -0.0667728 -0.1558394 1.5234413 0.0271725 -0.1234553 -0.0754470 1.0705794 53 K 1.3367753 0.0000000 -0.0296713 0.0000000 1.0896243 0.0000000 0.1193874 0.0000000 1.8138006 54 K 1.3367753 0.0000000 0.0296713 0.0000000 1.0896243 0.0000000 -0.1193874 0.0000000 1.8138006 55 K 1.3367753 0.0000000 -0.0296713 0.0000000 1.0896243 0.0000000 0.1193874 0.0000000 1.8138006 56 K 1.3367753 0.0000000 0.0296713 0.0000000 1.0896243 0.0000000 -0.1193874 0.0000000 1.8138006 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3658 Number of blocks in projector: 3658 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 792 / 792 (1) 276 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 776 Use submatrix version of eigh solver. (1) Block: 500 / 776 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 776 / 776 (1) 264 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 776 Use submatrix version of eigh solver. (1) Block: 500 / 776 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 776 / 776 (1) 266 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 438 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 438 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 438 Use standard eigh solver. Tree of FC basis block matrices: - (3658, 3594), data: False |-- (438, 430), data: True |-- (438, 430), data: True |-- (438, 430), data: True |-- (776, 764), data: False |-- (776, 10), data: (776, 22) @ (22, 10) |-- (276, 266), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (776, 764), data: False |-- (776, 12), data: (776, 24) @ (24, 12) |-- (276, 264), data: True |-- (500, 488), data: False |-- (500, 8), data: (500, 20) @ (20, 8) |-- (250, 242), data: True |-- (250, 238), data: True |-- (792, 776), data: False |-- (792, 16), data: (792, 32) @ (32, 16) |-- (292, 276), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 880 - Time: 1.915 Solver_block: 200 / 880 - Time: 1.628 Solver_block: 300 / 880 - Time: 1.986 Solver_block: 400 / 880 - Time: 1.333 Solver_block: 500 / 880 - Time: 1.733 Solver_block: 600 / 880 - Time: 1.619 Solver_block: 700 / 880 - Time: 1.505 Solver_block: 800 / 880 - Time: 1.455 Solver_block: 880 / 880 - Time: 1.176 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.064 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3658 Number of blocks in projector: 3658 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 792 / 792 (1) 276 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 776 Use submatrix version of eigh solver. (1) Block: 500 / 776 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 776 / 776 (1) 264 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 776 Use submatrix version of eigh solver. (1) Block: 500 / 776 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 776 / 776 (1) 266 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 438 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 438 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 438 Use standard eigh solver. Tree of FC basis block matrices: - (3658, 3594), data: False |-- (438, 430), data: True |-- (438, 430), data: True |-- (438, 430), data: True |-- (776, 764), data: False |-- (776, 10), data: (776, 22) @ (22, 10) |-- (276, 266), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (776, 764), data: False |-- (776, 12), data: (776, 24) @ (24, 12) |-- (276, 264), data: True |-- (500, 488), data: False |-- (500, 8), data: (500, 20) @ (20, 8) |-- (250, 242), data: True |-- (250, 238), data: True |-- (792, 776), data: False |-- (792, 16), data: (792, 32) @ (32, 16) |-- (292, 276), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:53:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:53:21]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.436850730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.004320869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.336409159999999 Atomic positions (fractional): 1 P 0.48050000429830 0.65172710581146 0.99716769366050 30.974 2 P 0.01949999570170 0.84827289418854 0.49716769366050 30.974 3 P 0.98050000429830 0.84827289418854 0.00283230633950 30.974 4 P 0.51949999570170 0.65172710581146 0.50283230633950 30.974 5 P 0.51949999570170 0.34827289418854 0.00283230633950 30.974 6 P 0.98050000429830 0.15172710581146 0.50283230633950 30.974 7 P 0.01949999570170 0.15172710581146 0.99716769366050 30.974 8 P 0.48050000429830 0.34827289418854 0.49716769366050 30.974 9 P 0.58151929560091 0.62294235521844 0.81837671788704 30.974 10 P 0.91848070439909 0.87705764478156 0.31837671788704 30.974 11 P 0.08151929560091 0.87705764478156 0.18162328211296 30.974 12 P 0.41848070439909 0.62294235521844 0.68162328211296 30.974 13 P 0.00000000000000 0.46943012760224 0.75000000000000 30.974 14 P 0.50000000000000 0.03056987239776 0.25000000000000 30.974 15 P 0.00000000000000 0.53056987239776 0.25000000000000 30.974 16 P 0.50000000000000 0.96943012760224 0.75000000000000 30.974 17 P 0.68161757812310 0.24071558245513 0.26306036856946 30.974 18 P 0.81838242187690 0.25928441754488 0.76306036856946 30.974 19 P 0.18161757812310 0.25928441754488 0.73693963143054 30.974 20 P 0.31838242187690 0.24071558245513 0.23693963143054 30.974 21 P 0.31838242187690 0.75928441754487 0.73693963143054 30.974 22 P 0.18161757812310 0.74071558245513 0.23693963143054 30.974 23 P 0.81838242187690 0.74071558245513 0.26306036856946 30.974 24 P 0.68161757812310 0.75928441754487 0.76306036856946 30.974 25 P 0.59853002404209 0.21327093909819 0.06566889472804 30.974 26 P 0.90146997595791 0.28672906090181 0.56566889472804 30.974 27 P 0.09853002404209 0.28672906090181 0.93433110527196 30.974 28 P 0.40146997595791 0.21327093909819 0.43433110527196 30.974 29 P 0.40146997595791 0.78672906090181 0.93433110527196 30.974 30 P 0.09853002404209 0.71327093909819 0.43433110527196 30.974 31 P 0.90146997595791 0.71327093909819 0.06566889472804 30.974 32 P 0.59853002404209 0.78672906090181 0.56566889472804 30.974 33 P 0.57797856799608 0.13342826967589 0.38608252654970 30.974 34 P 0.92202143200392 0.36657173032411 0.88608252654970 30.974 35 P 0.07797856799608 0.36657173032411 0.61391747345030 30.974 36 P 0.42202143200392 0.13342826967589 0.11391747345030 30.974 37 P 0.42202143200392 0.86657173032411 0.61391747345030 30.974 38 P 0.07797856799608 0.63342826967589 0.11391747345030 30.974 39 P 0.92202143200392 0.63342826967589 0.38608252654970 30.974 40 P 0.57797856799608 0.86657173032411 0.88608252654970 30.974 41 P 0.58151929560091 0.37705764478156 0.31837671788704 30.974 42 P 0.91848070439909 0.12294235521844 0.81837671788704 30.974 43 P 0.08151929560091 0.12294235521844 0.68162328211296 30.974 44 P 0.41848070439909 0.37705764478156 0.18162328211296 30.974 45 K 0.76886415508891 0.98868848690953 0.57663578486805 39.098 46 K 0.73113584491109 0.51131151309047 0.07663578486805 39.098 47 K 0.26886415508891 0.51131151309047 0.42336421513195 39.098 48 K 0.23113584491109 0.98868848690953 0.92336421513195 39.098 49 K 0.23113584491109 0.01131151309047 0.42336421513195 39.098 50 K 0.26886415508891 0.48868848690953 0.92336421513195 39.098 51 K 0.73113584491109 0.48868848690953 0.57663578486805 39.098 52 K 0.76886415508891 0.01131151309047 0.07663578486805 39.098 53 K 0.50000000000000 0.20622261857174 0.75000000000000 39.098 54 K 0.00000000000000 0.29377738142826 0.25000000000000 39.098 55 K 0.50000000000000 0.79377738142826 0.25000000000000 39.098 56 K 0.00000000000000 0.70622261857174 0.75000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.436850730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.004320869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 20.672818319999998 Atomic positions (fractional): 1 P 0.48050000429830 0.65172710581146 0.49858384683025 30.974 > 1 2 P 0.48050000429830 0.65172710581146 0.99858384683025 30.974 > 1 3 P 0.01949999570170 0.84827289418854 0.24858384683025 30.974 > 3 4 P 0.01949999570170 0.84827289418854 0.74858384683025 30.974 > 3 5 P 0.98050000429830 0.84827289418854 0.00141615316975 30.974 > 5 6 P 0.98050000429830 0.84827289418854 0.50141615316975 30.974 > 5 7 P 0.51949999570170 0.65172710581146 0.25141615316975 30.974 > 7 8 P 0.51949999570170 0.65172710581146 0.75141615316975 30.974 > 7 9 P 0.51949999570170 0.34827289418854 0.00141615316975 30.974 > 9 10 P 0.51949999570170 0.34827289418854 0.50141615316975 30.974 > 9 11 P 0.98050000429830 0.15172710581146 0.25141615316975 30.974 > 11 12 P 0.98050000429830 0.15172710581146 0.75141615316975 30.974 > 11 13 P 0.01949999570170 0.15172710581146 0.49858384683025 30.974 > 13 14 P 0.01949999570170 0.15172710581146 0.99858384683025 30.974 > 13 15 P 0.48050000429830 0.34827289418854 0.24858384683025 30.974 > 15 16 P 0.48050000429830 0.34827289418854 0.74858384683025 30.974 > 15 17 P 0.58151929560091 0.62294235521844 0.40918835894352 30.974 > 17 18 P 0.58151929560091 0.62294235521844 0.90918835894352 30.974 > 17 19 P 0.91848070439909 0.87705764478156 0.15918835894352 30.974 > 19 20 P 0.91848070439909 0.87705764478156 0.65918835894352 30.974 > 19 21 P 0.08151929560091 0.87705764478156 0.09081164105648 30.974 > 21 22 P 0.08151929560091 0.87705764478156 0.59081164105648 30.974 > 21 23 P 0.41848070439909 0.62294235521844 0.34081164105648 30.974 > 23 24 P 0.41848070439909 0.62294235521844 0.84081164105648 30.974 > 23 25 P 0.00000000000000 0.46943012760224 0.37500000000000 30.974 > 25 26 P 0.00000000000000 0.46943012760224 0.87500000000000 30.974 > 25 27 P 0.50000000000000 0.03056987239776 0.12500000000000 30.974 > 27 28 P 0.50000000000000 0.03056987239776 0.62500000000000 30.974 > 27 29 P 0.00000000000000 0.53056987239776 0.12500000000000 30.974 > 29 30 P 0.00000000000000 0.53056987239776 0.62500000000000 30.974 > 29 31 P 0.50000000000000 0.96943012760224 0.37500000000000 30.974 > 31 32 P 0.50000000000000 0.96943012760224 0.87500000000000 30.974 > 31 33 P 0.68161757812310 0.24071558245513 0.13153018428473 30.974 > 33 34 P 0.68161757812310 0.24071558245513 0.63153018428473 30.974 > 33 35 P 0.81838242187690 0.25928441754488 0.38153018428473 30.974 > 35 36 P 0.81838242187690 0.25928441754488 0.88153018428473 30.974 > 35 37 P 0.18161757812310 0.25928441754488 0.36846981571527 30.974 > 37 38 P 0.18161757812310 0.25928441754488 0.86846981571527 30.974 > 37 39 P 0.31838242187690 0.24071558245513 0.11846981571527 30.974 > 39 40 P 0.31838242187690 0.24071558245513 0.61846981571527 30.974 > 39 41 P 0.31838242187690 0.75928441754487 0.36846981571527 30.974 > 41 42 P 0.31838242187690 0.75928441754487 0.86846981571527 30.974 > 41 43 P 0.18161757812310 0.74071558245513 0.11846981571527 30.974 > 43 44 P 0.18161757812310 0.74071558245513 0.61846981571527 30.974 > 43 45 P 0.81838242187690 0.74071558245513 0.13153018428473 30.974 > 45 46 P 0.81838242187690 0.74071558245513 0.63153018428473 30.974 > 45 47 P 0.68161757812310 0.75928441754487 0.38153018428473 30.974 > 47 48 P 0.68161757812310 0.75928441754487 0.88153018428473 30.974 > 47 49 P 0.59853002404209 0.21327093909819 0.03283444736402 30.974 > 49 50 P 0.59853002404209 0.21327093909819 0.53283444736402 30.974 > 49 51 P 0.90146997595791 0.28672906090181 0.28283444736402 30.974 > 51 52 P 0.90146997595791 0.28672906090181 0.78283444736402 30.974 > 51 53 P 0.09853002404209 0.28672906090181 0.46716555263598 30.974 > 53 54 P 0.09853002404209 0.28672906090181 0.96716555263598 30.974 > 53 55 P 0.40146997595791 0.21327093909819 0.21716555263598 30.974 > 55 56 P 0.40146997595791 0.21327093909819 0.71716555263598 30.974 > 55 57 P 0.40146997595791 0.78672906090181 0.46716555263598 30.974 > 57 58 P 0.40146997595791 0.78672906090181 0.96716555263598 30.974 > 57 59 P 0.09853002404209 0.71327093909819 0.21716555263598 30.974 > 59 60 P 0.09853002404209 0.71327093909819 0.71716555263598 30.974 > 59 61 P 0.90146997595791 0.71327093909819 0.03283444736402 30.974 > 61 62 P 0.90146997595791 0.71327093909819 0.53283444736402 30.974 > 61 63 P 0.59853002404209 0.78672906090181 0.28283444736402 30.974 > 63 64 P 0.59853002404209 0.78672906090181 0.78283444736402 30.974 > 63 65 P 0.57797856799608 0.13342826967589 0.19304126327485 30.974 > 65 66 P 0.57797856799608 0.13342826967589 0.69304126327485 30.974 > 65 67 P 0.92202143200392 0.36657173032411 0.44304126327485 30.974 > 67 68 P 0.92202143200392 0.36657173032411 0.94304126327485 30.974 > 67 69 P 0.07797856799608 0.36657173032411 0.30695873672515 30.974 > 69 70 P 0.07797856799608 0.36657173032411 0.80695873672515 30.974 > 69 71 P 0.42202143200392 0.13342826967589 0.05695873672515 30.974 > 71 72 P 0.42202143200392 0.13342826967589 0.55695873672515 30.974 > 71 73 P 0.42202143200392 0.86657173032411 0.30695873672515 30.974 > 73 74 P 0.42202143200392 0.86657173032411 0.80695873672515 30.974 > 73 75 P 0.07797856799608 0.63342826967589 0.05695873672515 30.974 > 75 76 P 0.07797856799608 0.63342826967589 0.55695873672515 30.974 > 75 77 P 0.92202143200392 0.63342826967589 0.19304126327485 30.974 > 77 78 P 0.92202143200392 0.63342826967589 0.69304126327485 30.974 > 77 79 P 0.57797856799608 0.86657173032411 0.44304126327485 30.974 > 79 80 P 0.57797856799608 0.86657173032411 0.94304126327485 30.974 > 79 81 P 0.58151929560091 0.37705764478156 0.15918835894352 30.974 > 81 82 P 0.58151929560091 0.37705764478156 0.65918835894352 30.974 > 81 83 P 0.91848070439909 0.12294235521844 0.40918835894352 30.974 > 83 84 P 0.91848070439909 0.12294235521844 0.90918835894352 30.974 > 83 85 P 0.08151929560091 0.12294235521844 0.34081164105648 30.974 > 85 86 P 0.08151929560091 0.12294235521844 0.84081164105648 30.974 > 85 87 P 0.41848070439909 0.37705764478156 0.09081164105648 30.974 > 87 88 P 0.41848070439909 0.37705764478156 0.59081164105648 30.974 > 87 89 K 0.76886415508891 0.98868848690953 0.28831789243403 39.098 > 89 90 K 0.76886415508891 0.98868848690953 0.78831789243403 39.098 > 89 91 K 0.73113584491109 0.51131151309047 0.03831789243403 39.098 > 91 92 K 0.73113584491109 0.51131151309047 0.53831789243403 39.098 > 91 93 K 0.26886415508891 0.51131151309047 0.21168210756597 39.098 > 93 94 K 0.26886415508891 0.51131151309047 0.71168210756597 39.098 > 93 95 K 0.23113584491109 0.98868848690953 0.46168210756597 39.098 > 95 96 K 0.23113584491109 0.98868848690953 0.96168210756597 39.098 > 95 97 K 0.23113584491109 0.01131151309047 0.21168210756597 39.098 > 97 98 K 0.23113584491109 0.01131151309047 0.71168210756597 39.098 > 97 99 K 0.26886415508891 0.48868848690953 0.46168210756597 39.098 > 99 100 K 0.26886415508891 0.48868848690953 0.96168210756597 39.098 > 99 101 K 0.73113584491109 0.48868848690953 0.28831789243403 39.098 > 101 102 K 0.73113584491109 0.48868848690953 0.78831789243403 39.098 > 101 103 K 0.76886415508891 0.01131151309047 0.03831789243403 39.098 > 103 104 K 0.76886415508891 0.01131151309047 0.53831789243403 39.098 > 103 105 K 0.50000000000000 0.20622261857174 0.37500000000000 39.098 > 105 106 K 0.50000000000000 0.20622261857174 0.87500000000000 39.098 > 105 107 K 0.00000000000000 0.29377738142826 0.12500000000000 39.098 > 107 108 K 0.00000000000000 0.29377738142826 0.62500000000000 39.098 > 107 109 K 0.50000000000000 0.79377738142826 0.12500000000000 39.098 > 109 110 K 0.50000000000000 0.79377738142826 0.62500000000000 39.098 > 109 111 K 0.00000000000000 0.70622261857174 0.37500000000000 39.098 > 111 112 K 0.00000000000000 0.70622261857174 0.87500000000000 39.098 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5880524 0.0000000 0.0000000 0.0000000 5.0972450 0.0000000 0.0000000 0.0000000 5.3468744 -------------------------- Born effective charges -------------------------- 1 P -0.7193983 0.0280281 -0.0594285 0.1010802 -0.8252547 0.1509795 -0.1360564 0.1734437 -1.0890840 2 P -0.7193983 0.0280281 0.0594285 0.1010802 -0.8252547 -0.1509795 0.1360564 -0.1734437 -1.0890840 3 P -0.7193983 -0.0280281 0.0594285 -0.1010802 -0.8252547 0.1509795 0.1360564 0.1734437 -1.0890840 4 P -0.7193983 -0.0280281 -0.0594285 -0.1010802 -0.8252547 -0.1509795 -0.1360564 -0.1734437 -1.0890840 5 P -0.7193983 0.0280281 -0.0594285 0.1010802 -0.8252547 0.1509795 -0.1360564 0.1734437 -1.0890840 6 P -0.7193983 0.0280281 0.0594285 0.1010802 -0.8252547 -0.1509795 0.1360564 -0.1734437 -1.0890840 7 P -0.7193983 -0.0280281 0.0594285 -0.1010802 -0.8252547 0.1509795 0.1360564 0.1734437 -1.0890840 8 P -0.7193983 -0.0280281 -0.0594285 -0.1010802 -0.8252547 -0.1509795 -0.1360564 -0.1734437 -1.0890840 9 P -0.2529634 0.0720982 0.0606393 0.2266316 -0.2942329 -0.0412314 -0.0916950 -0.0701162 0.2180938 10 P -0.2529634 0.0720982 -0.0606393 0.2266316 -0.2942329 0.0412314 0.0916950 0.0701162 0.2180938 11 P -0.2529634 -0.0720982 -0.0606393 -0.2266316 -0.2942329 -0.0412314 0.0916950 -0.0701162 0.2180938 12 P -0.2529634 -0.0720982 0.0606393 -0.2266316 -0.2942329 0.0412314 -0.0916950 0.0701162 0.2180938 13 P -0.6590843 0.0000000 -0.0224618 0.0000000 -1.3263547 0.0000000 -0.0030173 0.0000000 -0.6775554 14 P -0.6590843 0.0000000 0.0224618 0.0000000 -1.3263547 0.0000000 0.0030173 0.0000000 -0.6775554 15 P -0.6590843 0.0000000 -0.0224618 0.0000000 -1.3263547 0.0000000 -0.0030173 0.0000000 -0.6775554 16 P -0.6590843 0.0000000 0.0224618 0.0000000 -1.3263547 0.0000000 0.0030173 0.0000000 -0.6775554 17 P -0.3012233 0.0222711 0.1222875 0.0391015 -0.4197556 0.1184080 0.1918237 -0.0929466 -0.4020511 18 P -0.3012233 0.0222711 -0.1222875 0.0391015 -0.4197556 -0.1184080 -0.1918237 0.0929466 -0.4020511 19 P -0.3012233 -0.0222711 -0.1222875 -0.0391015 -0.4197556 0.1184080 -0.1918237 -0.0929466 -0.4020511 20 P -0.3012233 -0.0222711 0.1222875 -0.0391015 -0.4197556 -0.1184080 0.1918237 0.0929466 -0.4020511 21 P -0.3012233 0.0222711 0.1222875 0.0391015 -0.4197556 0.1184080 0.1918237 -0.0929466 -0.4020511 22 P -0.3012233 0.0222711 -0.1222875 0.0391015 -0.4197556 -0.1184080 -0.1918237 0.0929466 -0.4020511 23 P -0.3012233 -0.0222711 -0.1222875 -0.0391015 -0.4197556 0.1184080 -0.1918237 -0.0929466 -0.4020511 24 P -0.3012233 -0.0222711 0.1222875 -0.0391015 -0.4197556 -0.1184080 0.1918237 0.0929466 -0.4020511 25 P -0.1650206 -0.1061426 -0.0390381 -0.0271780 0.0008031 -0.2529504 0.0994621 -0.2187126 -0.0945668 26 P -0.1650206 -0.1061426 0.0390381 -0.0271780 0.0008031 0.2529504 -0.0994621 0.2187126 -0.0945668 27 P -0.1650206 0.1061426 0.0390381 0.0271780 0.0008031 -0.2529504 -0.0994621 -0.2187126 -0.0945668 28 P -0.1650206 0.1061426 -0.0390381 0.0271780 0.0008031 0.2529504 0.0994621 0.2187126 -0.0945668 29 P -0.1650206 -0.1061426 -0.0390381 -0.0271780 0.0008031 -0.2529504 0.0994621 -0.2187126 -0.0945668 30 P -0.1650206 -0.1061426 0.0390381 -0.0271780 0.0008031 0.2529504 -0.0994621 0.2187126 -0.0945668 31 P -0.1650206 0.1061426 0.0390381 0.0271780 0.0008031 -0.2529504 -0.0994621 -0.2187126 -0.0945668 32 P -0.1650206 0.1061426 -0.0390381 0.0271780 0.0008031 0.2529504 0.0994621 0.2187126 -0.0945668 33 P -0.2104014 -0.0871229 -0.0262579 0.2031183 0.1333639 0.2352935 -0.0974416 0.2540298 -0.2710938 34 P -0.2104014 -0.0871229 0.0262579 0.2031183 0.1333639 -0.2352935 0.0974416 -0.2540298 -0.2710938 35 P -0.2104014 0.0871229 0.0262579 -0.2031183 0.1333639 0.2352935 0.0974416 0.2540298 -0.2710938 36 P -0.2104014 0.0871229 -0.0262579 -0.2031183 0.1333639 -0.2352935 -0.0974416 -0.2540298 -0.2710938 37 P -0.2104014 -0.0871229 -0.0262579 0.2031183 0.1333639 0.2352935 -0.0974416 0.2540298 -0.2710938 38 P -0.2104014 -0.0871229 0.0262579 0.2031183 0.1333639 -0.2352935 0.0974416 -0.2540298 -0.2710938 39 P -0.2104014 0.0871229 0.0262579 -0.2031183 0.1333639 0.2352935 0.0974416 0.2540298 -0.2710938 40 P -0.2104014 0.0871229 -0.0262579 -0.2031183 0.1333639 -0.2352935 -0.0974416 -0.2540298 -0.2710938 41 P -0.2529634 -0.0720982 0.0606393 -0.2266316 -0.2942329 0.0412314 -0.0916950 0.0701162 0.2180938 42 P -0.2529634 -0.0720982 -0.0606393 -0.2266316 -0.2942329 -0.0412314 0.0916950 -0.0701162 0.2180938 43 P -0.2529634 0.0720982 -0.0606393 0.2266316 -0.2942329 0.0412314 0.0916950 0.0701162 0.2180938 44 P -0.2529634 0.0720982 0.0606393 0.2266316 -0.2942329 -0.0412314 -0.0916950 -0.0701162 0.2180938 45 K 1.3101616 0.2142683 -0.0667728 0.1558394 1.5234413 -0.0271725 -0.1234553 0.0754470 1.0705794 46 K 1.3101616 0.2142683 0.0667728 0.1558394 1.5234413 0.0271725 0.1234553 -0.0754470 1.0705794 47 K 1.3101616 -0.2142683 0.0667728 -0.1558394 1.5234413 -0.0271725 0.1234553 0.0754470 1.0705794 48 K 1.3101616 -0.2142683 -0.0667728 -0.1558394 1.5234413 0.0271725 -0.1234553 -0.0754470 1.0705794 49 K 1.3101616 0.2142683 -0.0667728 0.1558394 1.5234413 -0.0271725 -0.1234553 0.0754470 1.0705794 50 K 1.3101616 0.2142683 0.0667728 0.1558394 1.5234413 0.0271725 0.1234553 -0.0754470 1.0705794 51 K 1.3101616 -0.2142683 0.0667728 -0.1558394 1.5234413 -0.0271725 0.1234553 0.0754470 1.0705794 52 K 1.3101616 -0.2142683 -0.0667728 -0.1558394 1.5234413 0.0271725 -0.1234553 -0.0754470 1.0705794 53 K 1.3367753 0.0000000 -0.0296713 0.0000000 1.0896243 0.0000000 0.1193874 0.0000000 1.8138006 54 K 1.3367753 0.0000000 0.0296713 0.0000000 1.0896243 0.0000000 -0.1193874 0.0000000 1.8138006 55 K 1.3367753 0.0000000 -0.0296713 0.0000000 1.0896243 0.0000000 0.1193874 0.0000000 1.8138006 56 K 1.3367753 0.0000000 0.0296713 0.0000000 1.0896243 0.0000000 -0.1193874 0.0000000 1.8138006 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, 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[ 105, 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 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) 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 2026-01-07 18:54:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:54:02]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.436850730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.004320869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.336409159999999 Atomic positions (fractional): 1 P 0.48050000429830 0.65172710581146 0.99716769366050 30.974 2 P 0.01949999570170 0.84827289418854 0.49716769366050 30.974 3 P 0.98050000429830 0.84827289418854 0.00283230633950 30.974 4 P 0.51949999570170 0.65172710581146 0.50283230633950 30.974 5 P 0.51949999570170 0.34827289418854 0.00283230633950 30.974 6 P 0.98050000429830 0.15172710581146 0.50283230633950 30.974 7 P 0.01949999570170 0.15172710581146 0.99716769366050 30.974 8 P 0.48050000429830 0.34827289418854 0.49716769366050 30.974 9 P 0.58151929560091 0.62294235521844 0.81837671788704 30.974 10 P 0.91848070439909 0.87705764478156 0.31837671788704 30.974 11 P 0.08151929560091 0.87705764478156 0.18162328211296 30.974 12 P 0.41848070439909 0.62294235521844 0.68162328211296 30.974 13 P 0.00000000000000 0.46943012760224 0.75000000000000 30.974 14 P 0.50000000000000 0.03056987239776 0.25000000000000 30.974 15 P 0.00000000000000 0.53056987239776 0.25000000000000 30.974 16 P 0.50000000000000 0.96943012760224 0.75000000000000 30.974 17 P 0.68161757812310 0.24071558245513 0.26306036856946 30.974 18 P 0.81838242187690 0.25928441754488 0.76306036856946 30.974 19 P 0.18161757812310 0.25928441754488 0.73693963143054 30.974 20 P 0.31838242187690 0.24071558245513 0.23693963143054 30.974 21 P 0.31838242187690 0.75928441754487 0.73693963143054 30.974 22 P 0.18161757812310 0.74071558245513 0.23693963143054 30.974 23 P 0.81838242187690 0.74071558245513 0.26306036856946 30.974 24 P 0.68161757812310 0.75928441754487 0.76306036856946 30.974 25 P 0.59853002404209 0.21327093909819 0.06566889472804 30.974 26 P 0.90146997595791 0.28672906090181 0.56566889472804 30.974 27 P 0.09853002404209 0.28672906090181 0.93433110527196 30.974 28 P 0.40146997595791 0.21327093909819 0.43433110527196 30.974 29 P 0.40146997595791 0.78672906090181 0.93433110527196 30.974 30 P 0.09853002404209 0.71327093909819 0.43433110527196 30.974 31 P 0.90146997595791 0.71327093909819 0.06566889472804 30.974 32 P 0.59853002404209 0.78672906090181 0.56566889472804 30.974 33 P 0.57797856799608 0.13342826967589 0.38608252654970 30.974 34 P 0.92202143200392 0.36657173032411 0.88608252654970 30.974 35 P 0.07797856799608 0.36657173032411 0.61391747345030 30.974 36 P 0.42202143200392 0.13342826967589 0.11391747345030 30.974 37 P 0.42202143200392 0.86657173032411 0.61391747345030 30.974 38 P 0.07797856799608 0.63342826967589 0.11391747345030 30.974 39 P 0.92202143200392 0.63342826967589 0.38608252654970 30.974 40 P 0.57797856799608 0.86657173032411 0.88608252654970 30.974 41 P 0.58151929560091 0.37705764478156 0.31837671788704 30.974 42 P 0.91848070439909 0.12294235521844 0.81837671788704 30.974 43 P 0.08151929560091 0.12294235521844 0.68162328211296 30.974 44 P 0.41848070439909 0.37705764478156 0.18162328211296 30.974 45 K 0.76886415508891 0.98868848690953 0.57663578486805 39.098 46 K 0.73113584491109 0.51131151309047 0.07663578486805 39.098 47 K 0.26886415508891 0.51131151309047 0.42336421513195 39.098 48 K 0.23113584491109 0.98868848690953 0.92336421513195 39.098 49 K 0.23113584491109 0.01131151309047 0.42336421513195 39.098 50 K 0.26886415508891 0.48868848690953 0.92336421513195 39.098 51 K 0.73113584491109 0.48868848690953 0.57663578486805 39.098 52 K 0.76886415508891 0.01131151309047 0.07663578486805 39.098 53 K 0.50000000000000 0.20622261857174 0.75000000000000 39.098 54 K 0.00000000000000 0.29377738142826 0.25000000000000 39.098 55 K 0.50000000000000 0.79377738142826 0.25000000000000 39.098 56 K 0.00000000000000 0.70622261857174 0.75000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.436850730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.004320869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 20.672818319999998 Atomic positions (fractional): 1 P 0.48050000429830 0.65172710581146 0.49858384683025 30.974 > 1 2 P 0.48050000429830 0.65172710581146 0.99858384683025 30.974 > 1 3 P 0.01949999570170 0.84827289418854 0.24858384683025 30.974 > 3 4 P 0.01949999570170 0.84827289418854 0.74858384683025 30.974 > 3 5 P 0.98050000429830 0.84827289418854 0.00141615316975 30.974 > 5 6 P 0.98050000429830 0.84827289418854 0.50141615316975 30.974 > 5 7 P 0.51949999570170 0.65172710581146 0.25141615316975 30.974 > 7 8 P 0.51949999570170 0.65172710581146 0.75141615316975 30.974 > 7 9 P 0.51949999570170 0.34827289418854 0.00141615316975 30.974 > 9 10 P 0.51949999570170 0.34827289418854 0.50141615316975 30.974 > 9 11 P 0.98050000429830 0.15172710581146 0.25141615316975 30.974 > 11 12 P 0.98050000429830 0.15172710581146 0.75141615316975 30.974 > 11 13 P 0.01949999570170 0.15172710581146 0.49858384683025 30.974 > 13 14 P 0.01949999570170 0.15172710581146 0.99858384683025 30.974 > 13 15 P 0.48050000429830 0.34827289418854 0.24858384683025 30.974 > 15 16 P 0.48050000429830 0.34827289418854 0.74858384683025 30.974 > 15 17 P 0.58151929560091 0.62294235521844 0.40918835894352 30.974 > 17 18 P 0.58151929560091 0.62294235521844 0.90918835894352 30.974 > 17 19 P 0.91848070439909 0.87705764478156 0.15918835894352 30.974 > 19 20 P 0.91848070439909 0.87705764478156 0.65918835894352 30.974 > 19 21 P 0.08151929560091 0.87705764478156 0.09081164105648 30.974 > 21 22 P 0.08151929560091 0.87705764478156 0.59081164105648 30.974 > 21 23 P 0.41848070439909 0.62294235521844 0.34081164105648 30.974 > 23 24 P 0.41848070439909 0.62294235521844 0.84081164105648 30.974 > 23 25 P 0.00000000000000 0.46943012760224 0.37500000000000 30.974 > 25 26 P 0.00000000000000 0.46943012760224 0.87500000000000 30.974 > 25 27 P 0.50000000000000 0.03056987239776 0.12500000000000 30.974 > 27 28 P 0.50000000000000 0.03056987239776 0.62500000000000 30.974 > 27 29 P 0.00000000000000 0.53056987239776 0.12500000000000 30.974 > 29 30 P 0.00000000000000 0.53056987239776 0.62500000000000 30.974 > 29 31 P 0.50000000000000 0.96943012760224 0.37500000000000 30.974 > 31 32 P 0.50000000000000 0.96943012760224 0.87500000000000 30.974 > 31 33 P 0.68161757812310 0.24071558245513 0.13153018428473 30.974 > 33 34 P 0.68161757812310 0.24071558245513 0.63153018428473 30.974 > 33 35 P 0.81838242187690 0.25928441754488 0.38153018428473 30.974 > 35 36 P 0.81838242187690 0.25928441754488 0.88153018428473 30.974 > 35 37 P 0.18161757812310 0.25928441754488 0.36846981571527 30.974 > 37 38 P 0.18161757812310 0.25928441754488 0.86846981571527 30.974 > 37 39 P 0.31838242187690 0.24071558245513 0.11846981571527 30.974 > 39 40 P 0.31838242187690 0.24071558245513 0.61846981571527 30.974 > 39 41 P 0.31838242187690 0.75928441754487 0.36846981571527 30.974 > 41 42 P 0.31838242187690 0.75928441754487 0.86846981571527 30.974 > 41 43 P 0.18161757812310 0.74071558245513 0.11846981571527 30.974 > 43 44 P 0.18161757812310 0.74071558245513 0.61846981571527 30.974 > 43 45 P 0.81838242187690 0.74071558245513 0.13153018428473 30.974 > 45 46 P 0.81838242187690 0.74071558245513 0.63153018428473 30.974 > 45 47 P 0.68161757812310 0.75928441754487 0.38153018428473 30.974 > 47 48 P 0.68161757812310 0.75928441754487 0.88153018428473 30.974 > 47 49 P 0.59853002404209 0.21327093909819 0.03283444736402 30.974 > 49 50 P 0.59853002404209 0.21327093909819 0.53283444736402 30.974 > 49 51 P 0.90146997595791 0.28672906090181 0.28283444736402 30.974 > 51 52 P 0.90146997595791 0.28672906090181 0.78283444736402 30.974 > 51 53 P 0.09853002404209 0.28672906090181 0.46716555263598 30.974 > 53 54 P 0.09853002404209 0.28672906090181 0.96716555263598 30.974 > 53 55 P 0.40146997595791 0.21327093909819 0.21716555263598 30.974 > 55 56 P 0.40146997595791 0.21327093909819 0.71716555263598 30.974 > 55 57 P 0.40146997595791 0.78672906090181 0.46716555263598 30.974 > 57 58 P 0.40146997595791 0.78672906090181 0.96716555263598 30.974 > 57 59 P 0.09853002404209 0.71327093909819 0.21716555263598 30.974 > 59 60 P 0.09853002404209 0.71327093909819 0.71716555263598 30.974 > 59 61 P 0.90146997595791 0.71327093909819 0.03283444736402 30.974 > 61 62 P 0.90146997595791 0.71327093909819 0.53283444736402 30.974 > 61 63 P 0.59853002404209 0.78672906090181 0.28283444736402 30.974 > 63 64 P 0.59853002404209 0.78672906090181 0.78283444736402 30.974 > 63 65 P 0.57797856799608 0.13342826967589 0.19304126327485 30.974 > 65 66 P 0.57797856799608 0.13342826967589 0.69304126327485 30.974 > 65 67 P 0.92202143200392 0.36657173032411 0.44304126327485 30.974 > 67 68 P 0.92202143200392 0.36657173032411 0.94304126327485 30.974 > 67 69 P 0.07797856799608 0.36657173032411 0.30695873672515 30.974 > 69 70 P 0.07797856799608 0.36657173032411 0.80695873672515 30.974 > 69 71 P 0.42202143200392 0.13342826967589 0.05695873672515 30.974 > 71 72 P 0.42202143200392 0.13342826967589 0.55695873672515 30.974 > 71 73 P 0.42202143200392 0.86657173032411 0.30695873672515 30.974 > 73 74 P 0.42202143200392 0.86657173032411 0.80695873672515 30.974 > 73 75 P 0.07797856799608 0.63342826967589 0.05695873672515 30.974 > 75 76 P 0.07797856799608 0.63342826967589 0.55695873672515 30.974 > 75 77 P 0.92202143200392 0.63342826967589 0.19304126327485 30.974 > 77 78 P 0.92202143200392 0.63342826967589 0.69304126327485 30.974 > 77 79 P 0.57797856799608 0.86657173032411 0.44304126327485 30.974 > 79 80 P 0.57797856799608 0.86657173032411 0.94304126327485 30.974 > 79 81 P 0.58151929560091 0.37705764478156 0.15918835894352 30.974 > 81 82 P 0.58151929560091 0.37705764478156 0.65918835894352 30.974 > 81 83 P 0.91848070439909 0.12294235521844 0.40918835894352 30.974 > 83 84 P 0.91848070439909 0.12294235521844 0.90918835894352 30.974 > 83 85 P 0.08151929560091 0.12294235521844 0.34081164105648 30.974 > 85 86 P 0.08151929560091 0.12294235521844 0.84081164105648 30.974 > 85 87 P 0.41848070439909 0.37705764478156 0.09081164105648 30.974 > 87 88 P 0.41848070439909 0.37705764478156 0.59081164105648 30.974 > 87 89 K 0.76886415508891 0.98868848690953 0.28831789243403 39.098 > 89 90 K 0.76886415508891 0.98868848690953 0.78831789243403 39.098 > 89 91 K 0.73113584491109 0.51131151309047 0.03831789243403 39.098 > 91 92 K 0.73113584491109 0.51131151309047 0.53831789243403 39.098 > 91 93 K 0.26886415508891 0.51131151309047 0.21168210756597 39.098 > 93 94 K 0.26886415508891 0.51131151309047 0.71168210756597 39.098 > 93 95 K 0.23113584491109 0.98868848690953 0.46168210756597 39.098 > 95 96 K 0.23113584491109 0.98868848690953 0.96168210756597 39.098 > 95 97 K 0.23113584491109 0.01131151309047 0.21168210756597 39.098 > 97 98 K 0.23113584491109 0.01131151309047 0.71168210756597 39.098 > 97 99 K 0.26886415508891 0.48868848690953 0.46168210756597 39.098 > 99 100 K 0.26886415508891 0.48868848690953 0.96168210756597 39.098 > 99 101 K 0.73113584491109 0.48868848690953 0.28831789243403 39.098 > 101 102 K 0.73113584491109 0.48868848690953 0.78831789243403 39.098 > 101 103 K 0.76886415508891 0.01131151309047 0.03831789243403 39.098 > 103 104 K 0.76886415508891 0.01131151309047 0.53831789243403 39.098 > 103 105 K 0.50000000000000 0.20622261857174 0.37500000000000 39.098 > 105 106 K 0.50000000000000 0.20622261857174 0.87500000000000 39.098 > 105 107 K 0.00000000000000 0.29377738142826 0.12500000000000 39.098 > 107 108 K 0.00000000000000 0.29377738142826 0.62500000000000 39.098 > 107 109 K 0.50000000000000 0.79377738142826 0.12500000000000 39.098 > 109 110 K 0.50000000000000 0.79377738142826 0.62500000000000 39.098 > 109 111 K 0.00000000000000 0.70622261857174 0.37500000000000 39.098 > 111 112 K 0.00000000000000 0.70622261857174 0.87500000000000 39.098 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5880524 0.0000000 0.0000000 0.0000000 5.0972450 0.0000000 0.0000000 0.0000000 5.3468744 -------------------------- Born effective charges -------------------------- 1 P -0.7193983 0.0280281 -0.0594285 0.1010802 -0.8252547 0.1509795 -0.1360564 0.1734437 -1.0890840 2 P -0.7193983 0.0280281 0.0594285 0.1010802 -0.8252547 -0.1509795 0.1360564 -0.1734437 -1.0890840 3 P -0.7193983 -0.0280281 0.0594285 -0.1010802 -0.8252547 0.1509795 0.1360564 0.1734437 -1.0890840 4 P -0.7193983 -0.0280281 -0.0594285 -0.1010802 -0.8252547 -0.1509795 -0.1360564 -0.1734437 -1.0890840 5 P -0.7193983 0.0280281 -0.0594285 0.1010802 -0.8252547 0.1509795 -0.1360564 0.1734437 -1.0890840 6 P -0.7193983 0.0280281 0.0594285 0.1010802 -0.8252547 -0.1509795 0.1360564 -0.1734437 -1.0890840 7 P -0.7193983 -0.0280281 0.0594285 -0.1010802 -0.8252547 0.1509795 0.1360564 0.1734437 -1.0890840 8 P -0.7193983 -0.0280281 -0.0594285 -0.1010802 -0.8252547 -0.1509795 -0.1360564 -0.1734437 -1.0890840 9 P -0.2529634 0.0720982 0.0606393 0.2266316 -0.2942329 -0.0412314 -0.0916950 -0.0701162 0.2180938 10 P -0.2529634 0.0720982 -0.0606393 0.2266316 -0.2942329 0.0412314 0.0916950 0.0701162 0.2180938 11 P -0.2529634 -0.0720982 -0.0606393 -0.2266316 -0.2942329 -0.0412314 0.0916950 -0.0701162 0.2180938 12 P -0.2529634 -0.0720982 0.0606393 -0.2266316 -0.2942329 0.0412314 -0.0916950 0.0701162 0.2180938 13 P -0.6590843 0.0000000 -0.0224618 0.0000000 -1.3263547 0.0000000 -0.0030173 0.0000000 -0.6775554 14 P -0.6590843 0.0000000 0.0224618 0.0000000 -1.3263547 0.0000000 0.0030173 0.0000000 -0.6775554 15 P -0.6590843 0.0000000 -0.0224618 0.0000000 -1.3263547 0.0000000 -0.0030173 0.0000000 -0.6775554 16 P -0.6590843 0.0000000 0.0224618 0.0000000 -1.3263547 0.0000000 0.0030173 0.0000000 -0.6775554 17 P -0.3012233 0.0222711 0.1222875 0.0391015 -0.4197556 0.1184080 0.1918237 -0.0929466 -0.4020511 18 P -0.3012233 0.0222711 -0.1222875 0.0391015 -0.4197556 -0.1184080 -0.1918237 0.0929466 -0.4020511 19 P -0.3012233 -0.0222711 -0.1222875 -0.0391015 -0.4197556 0.1184080 -0.1918237 -0.0929466 -0.4020511 20 P -0.3012233 -0.0222711 0.1222875 -0.0391015 -0.4197556 -0.1184080 0.1918237 0.0929466 -0.4020511 21 P -0.3012233 0.0222711 0.1222875 0.0391015 -0.4197556 0.1184080 0.1918237 -0.0929466 -0.4020511 22 P -0.3012233 0.0222711 -0.1222875 0.0391015 -0.4197556 -0.1184080 -0.1918237 0.0929466 -0.4020511 23 P -0.3012233 -0.0222711 -0.1222875 -0.0391015 -0.4197556 0.1184080 -0.1918237 -0.0929466 -0.4020511 24 P -0.3012233 -0.0222711 0.1222875 -0.0391015 -0.4197556 -0.1184080 0.1918237 0.0929466 -0.4020511 25 P -0.1650206 -0.1061426 -0.0390381 -0.0271780 0.0008031 -0.2529504 0.0994621 -0.2187126 -0.0945668 26 P -0.1650206 -0.1061426 0.0390381 -0.0271780 0.0008031 0.2529504 -0.0994621 0.2187126 -0.0945668 27 P -0.1650206 0.1061426 0.0390381 0.0271780 0.0008031 -0.2529504 -0.0994621 -0.2187126 -0.0945668 28 P -0.1650206 0.1061426 -0.0390381 0.0271780 0.0008031 0.2529504 0.0994621 0.2187126 -0.0945668 29 P -0.1650206 -0.1061426 -0.0390381 -0.0271780 0.0008031 -0.2529504 0.0994621 -0.2187126 -0.0945668 30 P -0.1650206 -0.1061426 0.0390381 -0.0271780 0.0008031 0.2529504 -0.0994621 0.2187126 -0.0945668 31 P -0.1650206 0.1061426 0.0390381 0.0271780 0.0008031 -0.2529504 -0.0994621 -0.2187126 -0.0945668 32 P -0.1650206 0.1061426 -0.0390381 0.0271780 0.0008031 0.2529504 0.0994621 0.2187126 -0.0945668 33 P -0.2104014 -0.0871229 -0.0262579 0.2031183 0.1333639 0.2352935 -0.0974416 0.2540298 -0.2710938 34 P -0.2104014 -0.0871229 0.0262579 0.2031183 0.1333639 -0.2352935 0.0974416 -0.2540298 -0.2710938 35 P -0.2104014 0.0871229 0.0262579 -0.2031183 0.1333639 0.2352935 0.0974416 0.2540298 -0.2710938 36 P -0.2104014 0.0871229 -0.0262579 -0.2031183 0.1333639 -0.2352935 -0.0974416 -0.2540298 -0.2710938 37 P -0.2104014 -0.0871229 -0.0262579 0.2031183 0.1333639 0.2352935 -0.0974416 0.2540298 -0.2710938 38 P -0.2104014 -0.0871229 0.0262579 0.2031183 0.1333639 -0.2352935 0.0974416 -0.2540298 -0.2710938 39 P -0.2104014 0.0871229 0.0262579 -0.2031183 0.1333639 0.2352935 0.0974416 0.2540298 -0.2710938 40 P -0.2104014 0.0871229 -0.0262579 -0.2031183 0.1333639 -0.2352935 -0.0974416 -0.2540298 -0.2710938 41 P -0.2529634 -0.0720982 0.0606393 -0.2266316 -0.2942329 0.0412314 -0.0916950 0.0701162 0.2180938 42 P -0.2529634 -0.0720982 -0.0606393 -0.2266316 -0.2942329 -0.0412314 0.0916950 -0.0701162 0.2180938 43 P -0.2529634 0.0720982 -0.0606393 0.2266316 -0.2942329 0.0412314 0.0916950 0.0701162 0.2180938 44 P -0.2529634 0.0720982 0.0606393 0.2266316 -0.2942329 -0.0412314 -0.0916950 -0.0701162 0.2180938 45 K 1.3101616 0.2142683 -0.0667728 0.1558394 1.5234413 -0.0271725 -0.1234553 0.0754470 1.0705794 46 K 1.3101616 0.2142683 0.0667728 0.1558394 1.5234413 0.0271725 0.1234553 -0.0754470 1.0705794 47 K 1.3101616 -0.2142683 0.0667728 -0.1558394 1.5234413 -0.0271725 0.1234553 0.0754470 1.0705794 48 K 1.3101616 -0.2142683 -0.0667728 -0.1558394 1.5234413 0.0271725 -0.1234553 -0.0754470 1.0705794 49 K 1.3101616 0.2142683 -0.0667728 0.1558394 1.5234413 -0.0271725 -0.1234553 0.0754470 1.0705794 50 K 1.3101616 0.2142683 0.0667728 0.1558394 1.5234413 0.0271725 0.1234553 -0.0754470 1.0705794 51 K 1.3101616 -0.2142683 0.0667728 -0.1558394 1.5234413 -0.0271725 0.1234553 0.0754470 1.0705794 52 K 1.3101616 -0.2142683 -0.0667728 -0.1558394 1.5234413 0.0271725 -0.1234553 -0.0754470 1.0705794 53 K 1.3367753 0.0000000 -0.0296713 0.0000000 1.0896243 0.0000000 0.1193874 0.0000000 1.8138006 54 K 1.3367753 0.0000000 0.0296713 0.0000000 1.0896243 0.0000000 -0.1193874 0.0000000 1.8138006 55 K 1.3367753 0.0000000 -0.0296713 0.0000000 1.0896243 0.0000000 0.1193874 0.0000000 1.8138006 56 K 1.3367753 0.0000000 0.0296713 0.0000000 1.0896243 0.0000000 -0.1193874 0.0000000 1.8138006 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) 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 ... [ 5 4 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.36, Number of G-points: 311, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 27 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 0.852 ( 0.000 0.000 0.000) 0.000 0.933 ( 0.000 0.000 0.000) 0.000 0.950 ( 0.000 0.000 0.000) 0.000 0.995 ( 0.000 0.000 0.000) 0.000 1.035 ( 0.000 0.000 0.000) 0.000 1.182 ( 0.000 0.000 0.000) 0.000 1.236 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 0.000 0.000) 0.000 1.335 ( 0.000 0.000 0.000) 0.000 1.367 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.448 ( 0.000 0.000 0.000) 0.000 1.453 ( 0.000 0.000 0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.497 ( 0.000 0.000 0.000) 0.000 1.546 ( 0.000 0.000 0.000) 0.000 1.714 ( 0.000 0.000 0.000) 0.000 1.715 ( 0.000 0.000 0.000) 0.000 1.803 ( 0.000 0.000 0.000) 0.000 1.864 ( 0.000 0.000 0.000) 0.000 1.939 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 0.000 0.000) 0.000 1.984 ( 0.000 0.000 0.000) 0.000 2.005 ( 0.000 0.000 0.000) 0.000 2.050 ( 0.000 0.000 0.000) 0.000 2.062 ( 0.000 0.000 0.000) 0.000 2.111 ( 0.000 0.000 0.000) 0.000 2.167 ( 0.000 0.000 0.000) 0.000 2.393 ( 0.000 0.000 0.000) 0.000 2.450 ( 0.000 0.000 0.000) 0.000 2.608 ( 0.000 0.000 0.000) 0.000 2.632 ( 0.000 0.000 0.000) 0.000 2.647 ( 0.000 0.000 0.000) 0.000 2.731 ( 0.000 0.000 0.000) 0.000 2.751 ( 0.000 0.000 0.000) 0.000 2.831 ( 0.000 0.000 0.000) 0.000 2.881 ( 0.000 0.000 0.000) 0.000 2.907 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 2.999 ( 0.000 0.000 0.000) 0.000 3.018 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.123 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.381 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.472 ( 0.000 0.000 0.000) 0.000 3.516 ( 0.000 0.000 0.000) 0.000 3.530 ( 0.000 0.000 0.000) 0.000 3.616 ( 0.000 0.000 0.000) 0.000 3.658 ( 0.000 0.000 0.000) 0.000 3.715 ( 0.000 0.000 0.000) 0.000 3.735 ( 0.000 0.000 0.000) 0.000 3.767 ( 0.000 0.000 0.000) 0.000 3.845 ( 0.000 0.000 0.000) 0.000 3.979 ( 0.000 0.000 0.000) 0.000 3.999 ( 0.000 0.000 0.000) 0.000 4.010 ( 0.000 0.000 0.000) 0.000 4.020 ( 0.000 0.000 0.000) 0.000 4.050 ( 0.000 0.000 0.000) 0.000 4.056 ( 0.000 0.000 0.000) 0.000 4.061 ( 0.000 0.000 0.000) 0.000 4.152 ( 0.000 0.000 0.000) 0.000 5.271 ( 0.000 0.000 0.000) 0.000 5.345 ( 0.000 0.000 0.000) 0.000 5.494 ( 0.000 0.000 0.000) 0.000 5.526 ( 0.000 0.000 0.000) 0.000 5.798 ( 0.000 0.000 0.000) 0.000 5.843 ( 0.000 0.000 0.000) 0.000 5.892 ( 0.000 0.000 0.000) 0.000 5.899 ( 0.000 0.000 0.000) 0.000 5.919 ( 0.000 0.000 0.000) 0.000 5.926 ( 0.000 0.000 0.000) 0.000 5.957 ( 0.000 0.000 0.000) 0.000 5.965 ( 0.000 0.000 0.000) 0.000 6.562 ( 0.000 0.000 0.000) 0.000 6.601 ( 0.000 0.000 0.000) 0.000 6.602 ( 0.000 0.000 0.000) 0.000 6.602 ( 0.000 0.000 0.000) 0.000 6.606 ( 0.000 0.000 0.000) 0.000 6.612 ( 0.000 0.000 0.000) 0.000 6.636 ( 0.000 0.000 0.000) 0.000 6.660 ( 0.000 0.000 0.000) 0.000 6.673 ( 0.000 0.000 0.000) 0.000 6.702 ( 0.000 0.000 0.000) 0.000 6.722 ( 0.000 0.000 0.000) 0.000 6.757 ( 0.000 0.000 0.000) 0.000 8.157 ( 0.000 0.000 0.000) 0.000 8.190 ( 0.000 0.000 0.000) 0.000 8.217 ( 0.000 0.000 0.000) 0.000 8.230 ( 0.000 0.000 0.000) 0.000 8.342 ( 0.000 0.000 0.000) 0.000 8.354 ( 0.000 0.000 0.000) 0.000 8.373 ( 0.000 0.000 0.000) 0.000 8.378 ( 0.000 0.000 0.000) 0.000 8.381 ( 0.000 0.000 0.000) 0.000 8.382 ( 0.000 0.000 0.000) 0.000 8.402 ( 0.000 0.000 0.000) 0.000 8.425 ( 0.000 0.000 0.000) 0.000 9.762 ( 0.000 0.000 0.000) 0.000 9.763 ( 0.000 0.000 0.000) 0.000 9.878 ( 0.000 0.000 0.000) 0.000 9.878 ( 0.000 0.000 0.000) 0.000 10.684 ( 0.000 0.000 0.000) 0.000 10.690 ( 0.000 0.000 0.000) 0.000 10.691 ( 0.000 0.000 0.000) 0.000 10.696 ( 0.000 0.000 0.000) 0.000 10.731 ( 0.000 0.000 0.000) 0.000 10.734 ( 0.000 0.000 0.000) 0.000 10.739 ( 0.000 0.000 0.000) 0.000 10.744 ( 0.000 0.000 0.000) 0.000 11.095 ( 0.000 0.000 0.000) 0.000 11.095 ( 0.000 0.000 0.000) 0.000 11.108 ( 0.000 0.000 0.000) 0.000 11.114 ( 0.000 0.000 0.000) 0.000 11.197 ( 0.000 0.000 0.000) 0.000 11.201 ( 0.000 0.000 0.000) 0.000 11.202 ( 0.000 0.000 0.000) 0.000 11.214 ( 0.000 0.000 0.000) 0.000 11.360 ( 0.000 0.000 0.000) 0.000 11.366 ( 0.000 0.000 0.000) 0.000 11.381 ( 0.000 0.000 0.000) 0.000 11.400 ( 0.000 0.000 0.000) 0.000 11.526 ( 0.000 0.000 0.000) 0.000 11.538 ( 0.000 0.000 0.000) 0.000 11.545 ( 0.000 0.000 0.000) 0.000 11.550 ( 0.000 0.000 0.000) 0.000 11.872 ( 0.000 0.000 0.000) 0.000 11.875 ( 0.000 0.000 0.000) 0.000 11.881 ( 0.000 0.000 0.000) 0.000 11.889 ( 0.000 0.000 0.000) 0.000 11.892 ( 0.000 0.000 0.000) 0.000 11.893 ( 0.000 0.000 0.000) 0.000 11.913 ( 0.000 0.000 0.000) 0.000 11.926 ( 0.000 0.000 0.000) 0.000 12.517 ( 0.000 0.000 0.000) 0.000 12.520 ( 0.000 0.000 0.000) 0.000 12.523 ( 0.000 0.000 0.000) 0.000 12.525 ( 0.000 0.000 0.000) 0.000 12.686 ( 0.000 0.000 0.000) 0.000 12.699 ( 0.000 0.000 0.000) 0.000 12.712 ( 0.000 0.000 0.000) 0.000 12.718 ( 0.000 0.000 0.000) 0.000 12.814 ( 0.000 0.000 0.000) 0.000 12.816 ( 0.000 0.000 0.000) 0.000 12.819 ( 0.000 0.000 0.000) 0.000 12.841 ( 0.000 0.000 0.000) 0.000 13.230 ( 0.000 0.000 0.000) 0.000 13.237 ( 0.000 0.000 0.000) 0.000 13.245 ( 0.000 0.000 0.000) 0.000 13.252 ( 0.000 0.000 0.000) 0.000 13.335 ( 0.000 0.000 0.000) 0.000 13.356 ( 0.000 0.000 0.000) 0.000 13.376 ( 0.000 0.000 0.000) 0.000 13.394 ( 0.000 0.000 0.000) 0.000 13.520 ( 0.000 0.000 0.000) 0.000 13.531 ( 0.000 0.000 0.000) 0.000 13.550 ( 0.000 0.000 0.000) 0.000 13.560 ( 0.000 0.000 0.000) 0.000 13.569 ( 0.000 0.000 0.000) 0.000 13.573 ( 0.000 0.000 0.000) 0.000 13.576 ( 0.000 0.000 0.000) 0.000 13.598 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.194 ( 9.473 0.000 0.000) 9.473 0.225 ( 14.417 0.000 0.000) 14.417 0.610 ( 30.254 0.000 0.000) 30.254 0.851 ( -11.807 0.000 0.000) 11.807 0.929 ( 5.192 0.000 0.000) 5.192 0.992 ( 5.944 0.000 0.000) 5.944 1.050 ( 1.682 0.000 0.000) 1.682 1.066 ( 11.532 0.000 0.000) 11.532 1.126 ( -12.262 0.000 0.000) 12.262 1.253 ( -2.516 0.000 0.000) 2.516 1.264 ( 4.590 0.000 0.000) 4.590 1.308 ( 0.933 0.000 0.000) 0.933 1.367 ( -0.217 0.000 0.000) 0.217 1.402 ( 0.446 0.000 0.000) 0.446 1.424 ( -2.252 0.000 0.000) 2.252 1.467 ( 4.085 0.000 0.000) 4.085 1.473 ( 0.070 0.000 0.000) 0.070 1.516 ( 1.595 0.000 0.000) 1.595 1.582 ( 6.996 0.000 0.000) 6.996 1.614 ( 5.085 0.000 0.000) 5.085 1.684 ( -3.857 0.000 0.000) 3.857 1.708 ( -0.363 0.000 0.000) 0.363 1.762 ( -3.484 0.000 0.000) 3.484 1.839 ( -2.224 0.000 0.000) 2.224 1.928 ( -1.397 0.000 0.000) 1.397 1.947 ( 0.467 0.000 0.000) 0.467 1.992 ( 0.542 0.000 0.000) 0.542 2.016 ( 0.156 0.000 0.000) 0.156 2.062 ( 1.318 0.000 0.000) 1.318 2.063 ( 0.756 0.000 0.000) 0.756 2.123 ( -2.049 0.000 0.000) 2.049 2.135 ( -2.645 0.000 0.000) 2.645 2.386 ( -0.765 0.000 0.000) 0.765 2.568 ( -5.573 0.000 0.000) 5.573 2.581 ( -3.121 0.000 0.000) 3.121 2.585 ( -1.985 0.000 0.000) 1.985 2.667 ( 1.895 0.000 0.000) 1.895 2.732 ( -0.173 0.000 0.000) 0.173 2.760 ( 0.854 0.000 0.000) 0.854 2.852 ( 1.912 0.000 0.000) 1.912 2.867 ( -0.566 0.000 0.000) 0.566 2.903 ( -0.312 0.000 0.000) 0.312 2.916 ( 0.209 0.000 0.000) 0.209 2.945 ( -1.899 0.000 0.000) 1.899 2.963 ( -2.820 0.000 0.000) 2.820 3.006 ( -1.986 0.000 0.000) 1.986 3.030 ( 0.225 0.000 0.000) 0.225 3.107 ( -1.592 0.000 0.000) 1.592 3.391 ( 1.611 0.000 0.000) 1.611 3.422 ( 3.775 0.000 0.000) 3.775 3.466 ( 2.112 0.000 0.000) 2.112 3.478 ( 1.971 0.000 0.000) 1.971 3.517 ( -1.128 0.000 0.000) 1.128 3.549 ( -1.374 0.000 0.000) 1.374 3.645 ( -1.417 0.000 0.000) 1.417 3.709 ( -0.461 0.000 0.000) 0.461 3.730 ( -0.436 0.000 0.000) 0.436 3.764 ( -0.250 0.000 0.000) 0.250 3.791 ( -4.483 0.000 0.000) 4.483 3.846 ( -3.012 0.000 0.000) 3.012 3.965 ( -0.661 0.000 0.000) 0.661 3.970 ( -1.425 0.000 0.000) 1.425 4.005 ( -0.942 0.000 0.000) 0.942 4.036 ( -1.463 0.000 0.000) 1.463 4.054 ( 2.112 0.000 0.000) 2.112 4.054 ( -0.037 0.000 0.000) 0.037 4.071 ( 0.857 0.000 0.000) 0.857 4.144 ( -0.812 0.000 0.000) 0.812 5.316 ( 4.485 0.000 0.000) 4.485 5.360 ( 1.498 0.000 0.000) 1.498 5.509 ( -1.779 0.000 0.000) 1.779 5.613 ( -1.671 0.000 0.000) 1.671 5.809 ( -0.767 0.000 0.000) 0.767 5.828 ( -1.030 0.000 0.000) 1.030 5.866 ( -1.814 0.000 0.000) 1.814 5.890 ( -0.995 0.000 0.000) 0.995 5.934 ( 1.101 0.000 0.000) 1.101 5.949 ( 1.574 0.000 0.000) 1.574 5.964 ( -0.157 0.000 0.000) 0.157 5.971 ( 1.068 0.000 0.000) 1.068 6.571 ( 0.711 0.000 0.000) 0.711 6.613 ( 0.522 0.000 0.000) 0.522 6.614 ( 1.110 0.000 0.000) 1.110 6.618 ( 1.133 0.000 0.000) 1.133 6.619 ( 1.476 0.000 0.000) 1.476 6.621 ( 1.265 0.000 0.000) 1.265 6.637 ( 0.064 0.000 0.000) 0.064 6.658 ( -1.420 0.000 0.000) 1.420 6.661 ( 0.159 0.000 0.000) 0.159 6.696 ( -0.610 0.000 0.000) 0.610 6.730 ( 0.825 0.000 0.000) 0.825 6.761 ( 0.276 0.000 0.000) 0.276 8.163 ( 0.632 0.000 0.000) 0.632 8.190 ( 0.018 0.000 0.000) 0.018 8.221 ( 0.347 0.000 0.000) 0.347 8.232 ( 0.099 0.000 0.000) 0.099 8.345 ( 0.372 0.000 0.000) 0.372 8.355 ( 0.168 0.000 0.000) 0.168 8.369 ( -0.285 0.000 0.000) 0.285 8.373 ( -0.353 0.000 0.000) 0.353 8.386 ( 0.327 0.000 0.000) 0.327 8.390 ( 0.594 0.000 0.000) 0.594 8.401 ( -0.109 0.000 0.000) 0.109 8.422 ( -0.309 0.000 0.000) 0.309 9.768 ( 0.652 0.000 0.000) 0.652 9.769 ( 0.674 0.000 0.000) 0.674 9.863 ( -1.569 0.000 0.000) 1.569 9.863 ( -1.512 0.000 0.000) 1.512 10.683 ( -0.057 0.000 0.000) 0.057 10.689 ( -0.178 0.000 0.000) 0.178 10.690 ( -0.059 0.000 0.000) 0.059 10.694 ( -0.166 0.000 0.000) 0.166 10.732 ( 0.093 0.000 0.000) 0.093 10.734 ( 0.035 0.000 0.000) 0.035 10.740 ( 0.101 0.000 0.000) 0.101 10.744 ( -0.004 0.000 0.000) 0.004 11.096 ( 0.129 0.000 0.000) 0.129 11.097 ( 0.190 0.000 0.000) 0.190 11.107 ( -0.126 0.000 0.000) 0.126 11.112 ( -0.188 0.000 0.000) 0.188 11.197 ( 0.032 0.000 0.000) 0.032 11.201 ( -0.051 0.000 0.000) 0.051 11.203 ( 0.101 0.000 0.000) 0.101 11.212 ( -0.128 0.000 0.000) 0.128 11.360 ( 0.066 0.000 0.000) 0.066 11.366 ( -0.077 0.000 0.000) 0.077 11.383 ( 0.159 0.000 0.000) 0.159 11.398 ( -0.193 0.000 0.000) 0.193 11.528 ( 0.184 0.000 0.000) 0.184 11.539 ( 0.135 0.000 0.000) 0.135 11.543 ( -0.178 0.000 0.000) 0.178 11.549 ( -0.102 0.000 0.000) 0.102 11.874 ( 0.207 0.000 0.000) 0.207 11.876 ( 0.072 0.000 0.000) 0.072 11.881 ( -0.045 0.000 0.000) 0.045 11.890 ( 0.031 0.000 0.000) 0.031 11.891 ( -0.183 0.000 0.000) 0.183 11.892 ( -0.039 0.000 0.000) 0.039 11.914 ( 0.131 0.000 0.000) 0.131 11.925 ( -0.123 0.000 0.000) 0.123 12.518 ( 0.070 0.000 0.000) 0.070 12.520 ( 0.062 0.000 0.000) 0.062 12.523 ( -0.047 0.000 0.000) 0.047 12.525 ( -0.044 0.000 0.000) 0.044 12.688 ( 0.239 0.000 0.000) 0.239 12.701 ( 0.191 0.000 0.000) 0.191 12.709 ( -0.262 0.000 0.000) 0.262 12.716 ( -0.179 0.000 0.000) 0.179 12.815 ( 0.028 0.000 0.000) 0.028 12.816 ( -0.012 0.000 0.000) 0.012 12.821 ( 0.212 0.000 0.000) 0.212 12.839 ( -0.210 0.000 0.000) 0.210 13.233 ( 0.233 0.000 0.000) 0.233 13.237 ( 0.080 0.000 0.000) 0.080 13.244 ( -0.081 0.000 0.000) 0.081 13.252 ( -0.227 0.000 0.000) 0.227 13.337 ( 0.206 0.000 0.000) 0.206 13.354 ( -0.202 0.000 0.000) 0.202 13.377 ( 0.108 0.000 0.000) 0.108 13.391 ( -0.263 0.000 0.000) 0.263 13.522 ( 0.199 0.000 0.000) 0.199 13.533 ( 0.255 0.000 0.000) 0.255 13.546 ( -0.410 0.000 0.000) 0.410 13.557 ( -0.305 0.000 0.000) 0.305 13.573 ( 0.299 0.000 0.000) 0.299 13.573 ( 0.014 0.000 0.000) 0.014 13.575 ( -0.038 0.000 0.000) 0.038 13.596 ( -0.228 0.000 0.000) 0.228 ======================= Grid point 2 (3/27) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( 10.533 0.000 0.000) 10.533 0.530 ( 16.713 0.000 0.000) 16.713 0.606 ( -12.819 0.000 0.000) 12.819 0.847 ( -16.020 0.000 0.000) 16.020 1.026 ( 4.640 0.000 0.000) 4.640 1.080 ( -0.069 0.000 0.000) 0.069 1.124 ( 21.143 0.000 0.000) 21.143 1.138 ( 8.274 0.000 0.000) 8.274 1.229 ( 0.766 0.000 0.000) 0.766 1.247 ( 3.078 0.000 0.000) 3.078 1.284 ( -2.963 0.000 0.000) 2.963 1.336 ( 2.644 0.000 0.000) 2.644 1.367 ( -3.637 0.000 0.000) 3.637 1.368 ( 1.784 0.000 0.000) 1.784 1.404 ( -0.645 0.000 0.000) 0.645 1.459 ( -6.013 0.000 0.000) 6.013 1.555 ( 2.104 0.000 0.000) 2.104 1.570 ( 5.394 0.000 0.000) 5.394 1.583 ( -3.295 0.000 0.000) 3.295 1.641 ( -1.395 0.000 0.000) 1.395 1.699 ( 2.936 0.000 0.000) 2.936 1.713 ( 0.706 0.000 0.000) 0.706 1.729 ( 1.909 0.000 0.000) 1.909 1.797 ( -2.565 0.000 0.000) 2.565 1.904 ( -0.349 0.000 0.000) 0.349 1.932 ( -2.209 0.000 0.000) 2.209 1.998 ( 0.063 0.000 0.000) 0.063 2.001 ( -0.749 0.000 0.000) 0.749 2.080 ( -0.092 0.000 0.000) 0.092 2.084 ( 0.426 0.000 0.000) 0.426 2.086 ( -1.343 0.000 0.000) 1.343 2.092 ( -1.323 0.000 0.000) 1.323 2.389 ( 2.442 0.000 0.000) 2.442 2.486 ( -6.251 0.000 0.000) 6.251 2.489 ( -0.704 0.000 0.000) 0.704 2.531 ( -3.432 0.000 0.000) 3.432 2.703 ( 1.427 0.000 0.000) 1.427 2.722 ( -0.754 0.000 0.000) 0.754 2.794 ( 2.973 0.000 0.000) 2.973 2.870 ( -4.576 0.000 0.000) 4.576 2.879 ( 1.595 0.000 0.000) 1.595 2.893 ( 2.133 0.000 0.000) 2.133 2.898 ( -0.273 0.000 0.000) 0.273 2.921 ( 0.510 0.000 0.000) 0.510 2.929 ( -1.599 0.000 0.000) 1.599 2.954 ( -2.837 0.000 0.000) 2.837 3.041 ( 0.945 0.000 0.000) 0.945 3.070 ( -1.980 0.000 0.000) 1.980 3.430 ( 2.249 0.000 0.000) 2.249 3.468 ( -1.054 0.000 0.000) 1.054 3.483 ( 1.085 0.000 0.000) 1.085 3.514 ( -2.025 0.000 0.000) 2.025 3.527 ( 3.734 0.000 0.000) 3.734 3.571 ( 6.076 0.000 0.000) 6.076 3.600 ( -3.241 0.000 0.000) 3.241 3.690 ( -5.959 0.000 0.000) 5.959 3.707 ( 0.356 0.000 0.000) 0.356 3.719 ( -0.720 0.000 0.000) 0.720 3.761 ( 0.149 0.000 0.000) 0.149 3.783 ( -2.489 0.000 0.000) 2.489 3.962 ( 0.295 0.000 0.000) 0.295 3.963 ( 0.837 0.000 0.000) 0.837 3.978 ( -1.385 0.000 0.000) 1.385 3.997 ( -2.319 0.000 0.000) 2.319 4.066 ( 0.872 0.000 0.000) 0.872 4.077 ( -0.222 0.000 0.000) 0.222 4.092 ( 1.832 0.000 0.000) 1.832 4.123 ( -1.358 0.000 0.000) 1.358 5.402 ( 2.839 0.000 0.000) 2.839 5.426 ( 6.446 0.000 0.000) 6.446 5.461 ( -3.040 0.000 0.000) 3.040 5.544 ( -5.365 0.000 0.000) 5.365 5.819 ( 0.187 0.000 0.000) 0.187 5.821 ( 1.775 0.000 0.000) 1.775 5.835 ( -1.370 0.000 0.000) 1.370 5.860 ( -2.011 0.000 0.000) 2.011 5.951 ( 0.648 0.000 0.000) 0.648 5.960 ( -0.305 0.000 0.000) 0.305 5.975 ( 0.998 0.000 0.000) 0.998 5.984 ( 0.122 0.000 0.000) 0.122 6.592 ( 1.419 0.000 0.000) 1.419 6.621 ( 0.466 0.000 0.000) 0.466 6.623 ( -1.691 0.000 0.000) 1.691 6.629 ( -0.085 0.000 0.000) 0.085 6.641 ( 0.564 0.000 0.000) 0.564 6.642 ( 0.772 0.000 0.000) 0.772 6.644 ( 0.827 0.000 0.000) 0.827 6.645 ( 0.612 0.000 0.000) 0.612 6.668 ( 0.552 0.000 0.000) 0.552 6.681 ( -0.823 0.000 0.000) 0.823 6.749 ( 0.990 0.000 0.000) 0.990 6.762 ( -0.279 0.000 0.000) 0.279 8.177 ( 0.740 0.000 0.000) 0.740 8.188 ( -0.330 0.000 0.000) 0.330 8.228 ( 0.341 0.000 0.000) 0.341 8.232 ( -0.075 0.000 0.000) 0.075 8.355 ( 0.557 0.000 0.000) 0.557 8.359 ( 0.232 0.000 0.000) 0.232 8.364 ( -0.241 0.000 0.000) 0.241 8.365 ( -0.463 0.000 0.000) 0.463 8.392 ( 0.309 0.000 0.000) 0.309 8.398 ( -0.232 0.000 0.000) 0.232 8.402 ( 0.652 0.000 0.000) 0.652 8.414 ( -0.536 0.000 0.000) 0.536 9.789 ( 1.541 0.000 0.000) 1.541 9.791 ( 1.543 0.000 0.000) 1.543 9.825 ( -2.118 0.000 0.000) 2.118 9.827 ( -2.071 0.000 0.000) 2.071 10.683 ( 0.043 0.000 0.000) 0.043 10.685 ( -0.180 0.000 0.000) 0.180 10.689 ( 0.016 0.000 0.000) 0.016 10.691 ( -0.149 0.000 0.000) 0.149 10.734 ( 0.071 0.000 0.000) 0.071 10.734 ( 0.001 0.000 0.000) 0.001 10.742 ( 0.110 0.000 0.000) 0.110 10.743 ( -0.056 0.000 0.000) 0.056 11.100 ( 0.208 0.000 0.000) 0.208 11.102 ( 0.304 0.000 0.000) 0.304 11.104 ( -0.206 0.000 0.000) 0.206 11.108 ( -0.303 0.000 0.000) 0.303 11.198 ( 0.056 0.000 0.000) 0.056 11.200 ( -0.068 0.000 0.000) 0.068 11.205 ( 0.176 0.000 0.000) 0.176 11.209 ( -0.193 0.000 0.000) 0.193 11.362 ( 0.112 0.000 0.000) 0.112 11.364 ( -0.119 0.000 0.000) 0.119 11.387 ( 0.276 0.000 0.000) 0.276 11.393 ( -0.297 0.000 0.000) 0.297 11.532 ( 0.297 0.000 0.000) 0.297 11.538 ( -0.293 0.000 0.000) 0.293 11.543 ( 0.203 0.000 0.000) 0.203 11.547 ( -0.183 0.000 0.000) 0.183 11.877 ( 0.103 0.000 0.000) 0.103 11.879 ( -0.087 0.000 0.000) 0.087 11.880 ( 0.325 0.000 0.000) 0.325 11.886 ( -0.309 0.000 0.000) 0.309 11.890 ( 0.054 0.000 0.000) 0.054 11.891 ( -0.060 0.000 0.000) 0.060 11.918 ( 0.209 0.000 0.000) 0.209 11.922 ( -0.204 0.000 0.000) 0.204 12.520 ( 0.103 0.000 0.000) 0.103 12.522 ( -0.089 0.000 0.000) 0.089 12.522 ( 0.094 0.000 0.000) 0.094 12.524 ( -0.082 0.000 0.000) 0.082 12.694 ( 0.396 0.000 0.000) 0.396 12.702 ( -0.410 0.000 0.000) 0.410 12.706 ( 0.302 0.000 0.000) 0.302 12.712 ( -0.295 0.000 0.000) 0.295 12.815 ( 0.036 0.000 0.000) 0.036 12.816 ( -0.026 0.000 0.000) 0.026 12.827 ( 0.341 0.000 0.000) 0.341 12.833 ( -0.340 0.000 0.000) 0.340 13.239 ( 0.373 0.000 0.000) 0.373 13.240 ( 0.134 0.000 0.000) 0.134 13.242 ( -0.135 0.000 0.000) 0.135 13.246 ( -0.369 0.000 0.000) 0.369 13.342 ( 0.330 0.000 0.000) 0.330 13.349 ( -0.327 0.000 0.000) 0.327 13.380 ( 0.228 0.000 0.000) 0.228 13.385 ( -0.321 0.000 0.000) 0.321 13.527 ( 0.409 0.000 0.000) 0.409 13.537 ( -0.533 0.000 0.000) 0.533 13.540 ( 0.441 0.000 0.000) 0.441 13.549 ( -0.470 0.000 0.000) 0.470 13.574 ( 0.032 0.000 0.000) 0.032 13.574 ( -0.048 0.000 0.000) 0.048 13.581 ( 0.455 0.000 0.000) 0.455 13.589 ( -0.415 0.000 0.000) 0.415 ======================= Grid point 5 (4/27) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.278 ( 0.000 15.511 0.000) 15.511 0.289 ( 0.000 16.152 0.000) 16.152 0.503 ( 0.000 28.060 0.000) 28.060 0.786 ( 0.000 -9.539 0.000) 9.539 0.818 ( 0.000 -10.882 0.000) 10.882 0.941 ( 0.000 2.110 0.000) 2.110 1.044 ( 0.000 5.106 0.000) 5.106 1.047 ( 0.000 -0.486 0.000) 0.486 1.217 ( 0.000 -2.089 0.000) 2.089 1.231 ( 0.000 4.957 0.000) 4.957 1.295 ( 0.000 0.956 0.000) 0.956 1.297 ( 0.000 -9.676 0.000) 9.676 1.356 ( 0.000 -2.217 0.000) 2.217 1.368 ( 0.000 -3.388 0.000) 3.388 1.418 ( 0.000 1.997 0.000) 1.997 1.467 ( 0.000 -2.730 0.000) 2.730 1.468 ( 0.000 5.037 0.000) 5.037 1.495 ( 0.000 -0.629 0.000) 0.629 1.521 ( 0.000 3.034 0.000) 3.034 1.536 ( 0.000 -0.008 0.000) 0.008 1.615 ( 0.000 -8.472 0.000) 8.472 1.721 ( 0.000 0.914 0.000) 0.914 1.758 ( 0.000 -5.032 0.000) 5.032 1.829 ( 0.000 -3.299 0.000) 3.299 1.970 ( 0.000 2.307 0.000) 2.307 1.974 ( 0.000 2.051 0.000) 2.051 1.978 ( 0.000 -0.544 0.000) 0.544 1.997 ( 0.000 0.261 0.000) 0.261 2.031 ( 0.000 -1.021 0.000) 1.021 2.075 ( 0.000 1.370 0.000) 1.370 2.094 ( 0.000 -1.853 0.000) 1.853 2.169 ( 0.000 -2.235 0.000) 2.235 2.414 ( 0.000 2.256 0.000) 2.256 2.458 ( 0.000 0.864 0.000) 0.864 2.578 ( 0.000 -2.845 0.000) 2.845 2.594 ( 0.000 -3.418 0.000) 3.418 2.661 ( 0.000 1.508 0.000) 1.508 2.722 ( 0.000 -0.995 0.000) 0.995 2.784 ( 0.000 3.359 0.000) 3.359 2.844 ( 0.000 1.272 0.000) 1.272 2.897 ( 0.000 -1.356 0.000) 1.356 2.902 ( 0.000 0.473 0.000) 0.473 2.979 ( 0.000 -0.887 0.000) 0.887 2.985 ( 0.000 2.877 0.000) 2.877 3.002 ( 0.000 3.306 0.000) 3.306 3.015 ( 0.000 -0.444 0.000) 0.444 3.134 ( 0.000 0.885 0.000) 0.885 3.179 ( 0.000 -1.497 0.000) 1.497 3.372 ( 0.000 -0.506 0.000) 0.506 3.372 ( 0.000 -0.270 0.000) 0.270 3.455 ( 0.000 2.469 0.000) 2.469 3.517 ( 0.000 0.020 0.000) 0.020 3.525 ( 0.000 4.833 0.000) 4.833 3.533 ( 0.000 0.487 0.000) 0.487 3.591 ( 0.000 -2.527 0.000) 2.527 3.704 ( 0.000 -3.311 0.000) 3.311 3.727 ( 0.000 1.834 0.000) 1.834 3.807 ( 0.000 3.573 0.000) 3.573 3.825 ( 0.000 -2.135 0.000) 2.135 3.932 ( 0.000 -2.619 0.000) 2.619 4.004 ( 0.000 0.837 0.000) 0.837 4.010 ( 0.000 0.007 0.000) 0.007 4.017 ( 0.000 -0.323 0.000) 0.323 4.043 ( 0.000 -1.652 0.000) 1.652 4.054 ( 0.000 0.394 0.000) 0.394 4.059 ( 0.000 0.204 0.000) 0.204 4.061 ( 0.000 1.948 0.000) 1.948 4.139 ( 0.000 -1.423 0.000) 1.423 5.293 ( 0.000 2.453 0.000) 2.453 5.366 ( 0.000 2.297 0.000) 2.297 5.442 ( 0.000 -4.693 0.000) 4.693 5.494 ( 0.000 -3.436 0.000) 3.436 5.828 ( 0.000 2.821 0.000) 2.821 5.872 ( 0.000 2.693 0.000) 2.693 5.894 ( 0.000 0.530 0.000) 0.530 5.914 ( 0.000 -1.320 0.000) 1.320 5.916 ( 0.000 1.428 0.000) 1.428 5.917 ( 0.000 -0.245 0.000) 0.245 5.954 ( 0.000 -1.269 0.000) 1.269 5.972 ( 0.000 -1.216 0.000) 1.216 6.575 ( 0.000 1.454 0.000) 1.454 6.590 ( 0.000 -0.533 0.000) 0.533 6.592 ( 0.000 -0.614 0.000) 0.614 6.613 ( 0.000 0.548 0.000) 0.548 6.614 ( 0.000 0.525 0.000) 0.525 6.624 ( 0.000 1.177 0.000) 1.177 6.644 ( 0.000 -1.624 0.000) 1.624 6.645 ( 0.000 0.857 0.000) 0.857 6.668 ( 0.000 -0.703 0.000) 0.703 6.690 ( 0.000 -1.410 0.000) 1.410 6.731 ( 0.000 0.539 0.000) 0.539 6.751 ( 0.000 -0.614 0.000) 0.614 8.165 ( 0.000 0.861 0.000) 0.861 8.193 ( 0.000 0.182 0.000) 0.182 8.211 ( 0.000 -0.563 0.000) 0.563 8.224 ( 0.000 -0.628 0.000) 0.628 8.343 ( 0.000 0.120 0.000) 0.120 8.351 ( 0.000 -0.256 0.000) 0.256 8.376 ( 0.000 0.257 0.000) 0.257 8.379 ( 0.000 0.129 0.000) 0.129 8.381 ( 0.000 -0.017 0.000) 0.017 8.382 ( 0.000 -0.006 0.000) 0.006 8.407 ( 0.000 0.252 0.000) 0.252 8.422 ( 0.000 -0.337 0.000) 0.337 9.762 ( 0.000 0.017 0.000) 0.017 9.763 ( 0.000 -0.022 0.000) 0.022 9.878 ( 0.000 0.012 0.000) 0.012 9.878 ( 0.000 0.001 0.000) 0.001 10.684 ( 0.000 0.052 0.000) 0.052 10.688 ( 0.000 -0.137 0.000) 0.137 10.693 ( 0.000 0.124 0.000) 0.124 10.696 ( 0.000 -0.021 0.000) 0.021 10.732 ( 0.000 0.086 0.000) 0.086 10.734 ( 0.000 -0.003 0.000) 0.003 10.739 ( 0.000 0.025 0.000) 0.025 10.743 ( 0.000 -0.120 0.000) 0.120 11.095 ( 0.000 -0.004 0.000) 0.004 11.095 ( 0.000 -0.000 0.000) 0.000 11.109 ( 0.000 0.100 0.000) 0.100 11.113 ( 0.000 -0.085 0.000) 0.085 11.195 ( 0.000 -0.096 0.000) 0.096 11.199 ( 0.000 -0.221 0.000) 0.221 11.206 ( 0.000 0.328 0.000) 0.328 11.214 ( 0.000 -0.043 0.000) 0.043 11.360 ( 0.000 0.080 0.000) 0.080 11.364 ( 0.000 -0.114 0.000) 0.114 11.384 ( 0.000 0.321 0.000) 0.321 11.397 ( 0.000 -0.257 0.000) 0.257 11.528 ( 0.000 0.201 0.000) 0.201 11.537 ( 0.000 -0.205 0.000) 0.205 11.546 ( 0.000 0.097 0.000) 0.097 11.550 ( 0.000 -0.080 0.000) 0.080 11.872 ( 0.000 0.016 0.000) 0.016 11.874 ( 0.000 -0.064 0.000) 0.064 11.883 ( 0.000 0.214 0.000) 0.214 11.891 ( 0.000 -0.154 0.000) 0.154 11.894 ( 0.000 0.431 0.000) 0.431 11.895 ( 0.000 0.237 0.000) 0.237 11.911 ( 0.000 -0.177 0.000) 0.177 11.922 ( 0.000 -0.493 0.000) 0.493 12.517 ( 0.000 0.004 0.000) 0.004 12.519 ( 0.000 -0.079 0.000) 0.079 12.524 ( 0.000 0.092 0.000) 0.092 12.527 ( 0.000 -0.021 0.000) 0.021 12.687 ( 0.000 0.127 0.000) 0.127 12.695 ( 0.000 -0.306 0.000) 0.306 12.714 ( 0.000 0.197 0.000) 0.197 12.718 ( 0.000 -0.020 0.000) 0.020 12.814 ( 0.000 -0.015 0.000) 0.015 12.815 ( 0.000 -0.082 0.000) 0.082 12.825 ( 0.000 0.358 0.000) 0.358 12.838 ( 0.000 -0.280 0.000) 0.280 13.231 ( 0.000 0.097 0.000) 0.097 13.236 ( 0.000 -0.103 0.000) 0.103 13.246 ( 0.000 0.110 0.000) 0.110 13.251 ( 0.000 -0.108 0.000) 0.108 13.337 ( 0.000 0.286 0.000) 0.286 13.352 ( 0.000 -0.386 0.000) 0.386 13.399 ( 0.000 0.470 0.000) 0.470 13.416 ( 0.000 -0.301 0.000) 0.301 13.520 ( 0.000 0.083 0.000) 0.083 13.527 ( 0.000 -0.295 0.000) 0.295 13.558 ( 0.000 0.664 0.000) 0.664 13.568 ( 0.000 -0.017 0.000) 0.017 13.572 ( 0.000 -0.126 0.000) 0.126 13.580 ( 0.000 0.417 0.000) 0.417 13.582 ( 0.000 -0.466 0.000) 0.466 13.595 ( 0.000 -0.279 0.000) 0.279 ======================= Grid point 6 (5/27) ======================= q-point: ( 0.20 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.160 ( -4.584 14.354 0.000) 15.068 0.343 ( 5.696 12.732 0.000) 13.948 0.777 ( 18.651 8.962 0.000) 20.692 0.837 ( 3.466 -9.057 0.000) 9.698 0.887 ( 3.941 -11.805 0.000) 12.446 0.910 ( -5.688 6.191 0.000) 8.408 1.034 ( -10.683 -8.144 0.000) 13.433 1.055 ( -0.778 -1.149 0.000) 1.388 1.060 ( 7.719 3.318 0.000) 8.402 1.223 ( -2.267 -2.176 0.000) 3.142 1.267 ( -0.106 -0.970 0.000) 0.975 1.342 ( 5.368 5.286 0.000) 7.533 1.353 ( 0.059 -1.499 0.000) 1.500 1.431 ( -2.871 -1.053 0.000) 3.057 1.441 ( 1.984 3.034 0.000) 3.625 1.471 ( 1.448 1.043 0.000) 1.784 1.525 ( 4.621 2.402 0.000) 5.208 1.546 ( 3.762 1.941 0.000) 4.233 1.555 ( 5.940 -0.678 0.000) 5.978 1.593 ( 2.263 -3.320 0.000) 4.018 1.634 ( 2.963 -2.915 0.000) 4.156 1.714 ( -0.715 1.007 0.000) 1.235 1.733 ( -1.664 -3.275 0.000) 3.673 1.821 ( -0.889 -2.654 0.000) 2.799 1.943 ( -1.928 1.450 0.000) 2.412 1.961 ( -1.240 2.076 0.000) 2.418 1.995 ( 0.915 0.244 0.000) 0.947 2.000 ( -0.357 -1.221 0.000) 1.272 2.041 ( 1.687 -2.057 0.000) 2.661 2.081 ( -1.877 -3.038 0.000) 3.571 2.086 ( 1.022 2.220 0.000) 2.444 2.145 ( -1.737 -0.250 0.000) 1.755 2.405 ( -0.815 1.927 0.000) 2.092 2.494 ( 1.359 -3.897 0.000) 4.128 2.548 ( -4.237 -1.672 0.000) 4.555 2.555 ( -2.349 -2.245 0.000) 3.249 2.673 ( 0.897 0.911 0.000) 1.278 2.719 ( -0.507 -1.186 0.000) 1.290 2.786 ( 0.359 2.608 0.000) 2.633 2.860 ( 1.446 0.977 0.000) 1.746 2.884 ( -1.373 -0.305 0.000) 1.406 2.897 ( -0.030 -0.869 0.000) 0.870 2.953 ( -2.097 0.502 0.000) 2.156 2.960 ( -1.825 3.293 0.000) 3.764 2.989 ( -1.171 2.753 0.000) 2.991 3.018 ( 0.117 -1.126 0.000) 1.132 3.096 ( -5.150 3.909 0.000) 6.466 3.114 ( -2.082 0.493 0.000) 2.140 3.391 ( 1.824 0.019 0.000) 1.824 3.402 ( 2.635 -0.947 0.000) 2.800 3.493 ( 3.525 2.321 0.000) 4.220 3.518 ( -1.246 0.774 0.000) 1.467 3.528 ( -0.735 -0.959 0.000) 1.208 3.534 ( 1.005 4.599 0.000) 4.708 3.636 ( 2.924 -2.525 0.000) 3.863 3.697 ( -0.815 -3.320 0.000) 3.418 3.714 ( -1.024 0.833 0.000) 1.320 3.771 ( -4.578 -1.783 0.000) 4.913 3.793 ( -1.374 2.518 0.000) 2.868 3.856 ( -5.932 0.063 0.000) 5.933 3.969 ( -2.160 0.430 0.000) 2.202 3.996 ( -1.884 -1.042 0.000) 2.153 4.011 ( -1.959 2.834 0.000) 3.445 4.025 ( -0.505 -0.493 0.000) 0.706 4.045 ( 1.593 -0.250 0.000) 1.613 4.064 ( 0.196 0.664 0.000) 0.692 4.082 ( 1.361 0.734 0.000) 1.546 4.130 ( -0.674 -1.461 0.000) 1.609 5.331 ( 3.711 1.709 0.000) 4.085 5.377 ( 1.094 1.905 0.000) 2.197 5.463 ( 0.013 -4.657 0.000) 4.657 5.511 ( 0.860 -6.247 0.000) 6.306 5.825 ( -0.443 1.918 0.000) 1.968 5.849 ( -1.286 1.635 0.000) 2.080 5.862 ( -1.994 -0.360 0.000) 2.027 5.900 ( -1.376 0.560 0.000) 1.486 5.940 ( 1.445 -0.490 0.000) 1.526 5.941 ( 1.358 0.802 0.000) 1.577 5.965 ( 0.758 -0.118 0.000) 0.767 5.976 ( 0.475 -0.564 0.000) 0.737 6.581 ( 0.611 1.182 0.000) 1.331 6.605 ( 1.322 -0.581 0.000) 1.444 6.606 ( 1.203 -0.600 0.000) 1.345 6.623 ( 0.263 0.809 0.000) 0.851 6.628 ( 1.113 0.591 0.000) 1.260 6.631 ( 1.321 0.691 0.000) 1.491 6.637 ( -0.379 -0.656 0.000) 0.758 6.651 ( -0.151 -0.711 0.000) 0.727 6.661 ( -0.089 0.448 0.000) 0.457 6.690 ( -0.137 -0.773 0.000) 0.785 6.728 ( 0.090 0.003 0.000) 0.090 6.752 ( 0.019 -0.971 0.000) 0.971 8.171 ( 0.582 0.809 0.000) 0.997 8.194 ( 0.082 0.298 0.000) 0.309 8.214 ( 0.329 -0.634 0.000) 0.715 8.225 ( 0.090 -0.636 0.000) 0.643 8.347 ( 0.359 0.108 0.000) 0.375 8.353 ( 0.190 -0.213 0.000) 0.286 8.371 ( -0.300 0.216 0.000) 0.370 8.374 ( -0.312 0.096 0.000) 0.327 8.387 ( 0.369 0.087 0.000) 0.379 8.389 ( 0.536 -0.015 0.000) 0.536 8.406 ( -0.123 0.374 0.000) 0.394 8.419 ( -0.246 -0.272 0.000) 0.367 9.768 ( 0.655 0.020 0.000) 0.655 9.769 ( 0.670 -0.026 0.000) 0.671 9.863 ( -1.540 0.004 0.000) 1.540 9.863 ( -1.516 -0.003 0.000) 1.516 10.684 ( -0.058 0.048 0.000) 0.075 10.687 ( -0.100 -0.122 0.000) 0.158 10.692 ( -0.134 0.110 0.000) 0.173 10.694 ( -0.165 -0.021 0.000) 0.166 10.733 ( 0.077 0.069 0.000) 0.103 10.734 ( 0.040 0.001 0.000) 0.040 10.740 ( 0.085 0.030 0.000) 0.090 10.743 ( 0.016 -0.099 0.000) 0.100 11.096 ( 0.137 0.008 0.000) 0.138 11.097 ( 0.172 0.001 0.000) 0.172 11.108 ( -0.138 0.088 0.000) 0.163 11.112 ( -0.181 -0.078 0.000) 0.197 11.195 ( 0.042 -0.105 0.000) 0.114 11.198 ( -0.037 -0.204 0.000) 0.207 11.207 ( 0.049 0.294 0.000) 0.298 11.213 ( -0.090 -0.007 0.000) 0.090 11.361 ( 0.057 0.071 0.000) 0.091 11.365 ( -0.006 -0.122 0.000) 0.122 11.385 ( 0.094 0.257 0.000) 0.273 11.396 ( -0.148 -0.209 0.000) 0.256 11.529 ( 0.175 0.190 0.000) 0.258 11.538 ( 0.119 -0.174 0.000) 0.211 11.544 ( -0.164 0.109 0.000) 0.197 11.548 ( -0.113 -0.092 0.000) 0.146 11.874 ( 0.178 -0.007 0.000) 0.178 11.875 ( 0.088 -0.044 0.000) 0.099 11.883 ( -0.056 0.196 0.000) 0.203 11.890 ( -0.162 -0.127 0.000) 0.206 11.894 ( 0.013 0.418 0.000) 0.418 11.895 ( -0.006 0.248 0.000) 0.248 11.912 ( 0.101 -0.214 0.000) 0.236 11.921 ( -0.100 -0.467 0.000) 0.478 12.518 ( 0.064 -0.002 0.000) 0.064 12.519 ( 0.050 -0.082 0.000) 0.096 12.524 ( -0.040 0.088 0.000) 0.096 12.526 ( -0.080 0.025 0.000) 0.084 12.689 ( 0.224 0.101 0.000) 0.246 12.697 ( 0.142 -0.309 0.000) 0.340 12.712 ( -0.192 0.223 0.000) 0.294 12.716 ( -0.176 -0.019 0.000) 0.177 12.815 ( 0.042 0.000 0.000) 0.042 12.816 ( 0.053 -0.053 0.000) 0.075 12.824 ( 0.044 0.304 0.000) 0.307 12.837 ( -0.181 -0.250 0.000) 0.309 13.233 ( 0.209 0.072 0.000) 0.221 13.237 ( 0.102 -0.080 0.000) 0.130 13.245 ( -0.095 0.097 0.000) 0.136 13.250 ( -0.155 -0.134 0.000) 0.205 13.339 ( 0.158 0.236 0.000) 0.284 13.351 ( -0.120 -0.307 0.000) 0.329 13.395 ( -0.335 0.366 0.000) 0.496 13.396 ( -1.015 0.879 0.000) 1.343 13.522 ( 0.203 0.092 0.000) 0.223 13.529 ( 0.204 -0.303 0.000) 0.365 13.553 ( -0.430 0.563 0.000) 0.708 13.564 ( -0.825 0.264 0.000) 0.866 13.571 ( 0.108 -0.063 0.000) 0.125 13.572 ( 0.043 -0.090 0.000) 0.100 13.581 ( 0.002 0.404 0.000) 0.404 13.593 ( -0.183 -0.229 0.000) 0.293 ======================= Grid point 7 (6/27) ======================= q-point: ( 0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( 15.489 -16.092 0.000) 22.335 0.465 ( 5.933 6.236 0.000) 8.608 0.679 ( -9.773 6.305 0.000) 11.630 0.687 ( -15.143 -13.933 0.000) 20.578 0.942 ( 5.085 -8.979 0.000) 10.319 1.013 ( -1.292 -7.832 0.000) 7.938 1.118 ( 6.529 -0.627 0.000) 6.559 1.164 ( 4.541 -4.056 0.000) 6.088 1.182 ( 10.409 1.502 0.000) 10.517 1.191 ( -0.180 -2.408 0.000) 2.415 1.244 ( -0.225 0.245 0.000) 0.332 1.340 ( -2.367 -2.868 0.000) 3.718 1.400 ( 0.596 3.973 0.000) 4.018 1.400 ( -0.111 2.504 0.000) 2.506 1.476 ( 2.163 6.966 0.000) 7.295 1.545 ( -3.923 0.294 0.000) 3.934 1.552 ( 5.787 0.251 0.000) 5.793 1.601 ( 1.622 6.550 0.000) 6.748 1.611 ( 3.201 3.369 0.000) 4.647 1.644 ( 0.939 -3.704 0.000) 3.821 1.680 ( -1.034 -0.719 0.000) 1.259 1.687 ( -0.777 1.226 0.000) 1.452 1.757 ( 3.119 0.599 0.000) 3.176 1.797 ( -0.970 -1.074 0.000) 1.447 1.914 ( -0.427 1.273 0.000) 1.343 1.933 ( -1.706 1.093 0.000) 2.026 1.989 ( 0.180 -1.880 0.000) 1.888 2.009 ( -0.260 0.600 0.000) 0.654 2.041 ( -0.563 -2.211 0.000) 2.282 2.071 ( -1.019 0.519 0.000) 1.143 2.102 ( 1.368 0.285 0.000) 1.397 2.120 ( -0.723 0.861 0.000) 1.125 2.402 ( 1.348 1.265 0.000) 1.849 2.467 ( -4.229 -2.001 0.000) 4.679 2.478 ( -1.323 -0.793 0.000) 1.542 2.501 ( -2.381 -2.096 0.000) 3.172 2.688 ( 0.620 -0.750 0.000) 0.973 2.703 ( -0.987 -1.500 0.000) 1.796 2.806 ( 1.858 1.239 0.000) 2.233 2.851 ( -2.357 -1.129 0.000) 2.613 2.891 ( 1.580 0.007 0.000) 1.580 2.904 ( 0.643 0.041 0.000) 0.644 2.926 ( -0.408 2.582 0.000) 2.614 2.933 ( -0.882 2.901 0.000) 3.032 2.969 ( -0.225 2.637 0.000) 2.646 3.008 ( -3.642 3.271 0.000) 4.895 3.028 ( 0.836 -1.029 0.000) 1.326 3.064 ( -2.668 -0.651 0.000) 2.746 3.433 ( 2.243 0.328 0.000) 2.267 3.449 ( 1.603 -0.866 0.000) 1.822 3.488 ( -1.391 0.322 0.000) 1.428 3.500 ( -1.763 -0.786 0.000) 1.930 3.555 ( 2.877 1.657 0.000) 3.320 3.597 ( 5.377 3.394 0.000) 6.359 3.623 ( -3.978 0.593 0.000) 4.022 3.682 ( -1.514 0.468 0.000) 1.585 3.707 ( 0.575 -0.429 0.000) 0.717 3.726 ( 0.378 -2.572 0.000) 2.600 3.747 ( -4.489 -0.919 0.000) 4.582 3.758 ( -2.090 -0.199 0.000) 2.099 3.943 ( -0.223 -0.397 0.000) 0.455 3.959 ( -1.628 -1.216 0.000) 2.032 3.992 ( -0.131 1.325 0.000) 1.332 4.005 ( -1.354 0.339 0.000) 1.396 4.070 ( 0.722 -0.405 0.000) 0.828 4.071 ( 0.444 0.298 0.000) 0.535 4.102 ( 0.849 0.665 0.000) 1.079 4.117 ( -0.742 -0.481 0.000) 0.884 5.407 ( 1.978 0.662 0.000) 2.086 5.418 ( 4.782 -0.586 0.000) 4.818 5.444 ( -1.678 -1.560 0.000) 2.291 5.494 ( -2.705 -4.260 0.000) 5.046 5.819 ( -0.042 0.111 0.000) 0.118 5.830 ( -1.203 -0.400 0.000) 1.268 5.841 ( 0.724 1.830 0.000) 1.968 5.869 ( -1.800 0.627 0.000) 1.906 5.960 ( 0.555 0.778 0.000) 0.956 5.960 ( 0.543 0.143 0.000) 0.561 5.977 ( 0.492 0.071 0.000) 0.498 5.982 ( 0.017 -0.377 0.000) 0.378 6.598 ( 1.097 0.696 0.000) 1.299 6.620 ( -0.832 -0.100 0.000) 0.838 6.626 ( 0.545 -0.047 0.000) 0.547 6.629 ( 0.465 -0.541 0.000) 0.713 6.630 ( 0.530 -0.195 0.000) 0.565 6.636 ( -0.643 -0.045 0.000) 0.644 6.651 ( 0.855 0.202 0.000) 0.878 6.655 ( 0.682 0.440 0.000) 0.812 6.673 ( 0.669 0.767 0.000) 1.018 6.683 ( -0.530 0.344 0.000) 0.632 6.738 ( 0.738 -1.104 0.000) 1.328 6.749 ( -0.338 -1.342 0.000) 1.384 8.184 ( 0.668 0.678 0.000) 0.951 8.193 ( -0.254 0.506 0.000) 0.566 8.221 ( 0.357 -0.694 0.000) 0.781 8.226 ( -0.094 -0.665 0.000) 0.671 8.355 ( 0.370 -0.017 0.000) 0.370 8.357 ( 0.155 -0.168 0.000) 0.229 8.366 ( -0.164 0.231 0.000) 0.283 8.368 ( -0.295 0.198 0.000) 0.355 8.394 ( 0.335 0.155 0.000) 0.369 8.398 ( 0.103 -0.011 0.000) 0.104 8.405 ( 0.219 0.268 0.000) 0.346 8.413 ( -0.434 -0.106 0.000) 0.447 9.789 ( 1.540 0.025 0.000) 1.540 9.790 ( 1.540 -0.031 0.000) 1.541 9.825 ( -2.108 0.027 0.000) 2.108 9.826 ( -2.076 -0.015 0.000) 2.076 10.683 ( 0.022 0.026 0.000) 0.035 10.685 ( -0.119 -0.046 0.000) 0.127 10.689 ( -0.037 0.044 0.000) 0.057 10.691 ( -0.137 -0.009 0.000) 0.137 10.734 ( 0.056 0.037 0.000) 0.067 10.735 ( 0.010 0.014 0.000) 0.017 10.742 ( 0.089 -0.000 0.000) 0.089 10.743 ( -0.029 -0.049 0.000) 0.058 11.100 ( 0.221 0.030 0.000) 0.223 11.101 ( 0.285 -0.025 0.000) 0.286 11.104 ( -0.219 0.061 0.000) 0.227 11.107 ( -0.288 -0.055 0.000) 0.294 11.196 ( 0.060 -0.129 0.000) 0.142 11.197 ( -0.056 -0.165 0.000) 0.174 11.208 ( 0.102 0.200 0.000) 0.225 11.210 ( -0.133 0.085 0.000) 0.158 11.362 ( 0.086 0.037 0.000) 0.093 11.364 ( -0.065 -0.038 0.000) 0.075 11.388 ( 0.180 0.098 0.000) 0.206 11.392 ( -0.219 -0.080 0.000) 0.233 11.534 ( 0.281 0.163 0.000) 0.324 11.539 ( -0.228 0.089 0.000) 0.244 11.542 ( 0.163 -0.108 0.000) 0.196 11.545 ( -0.197 -0.120 0.000) 0.231 11.877 ( 0.118 -0.004 0.000) 0.118 11.878 ( 0.149 -0.054 0.000) 0.158 11.882 ( 0.026 0.133 0.000) 0.135 11.885 ( -0.260 -0.054 0.000) 0.266 11.894 ( 0.019 0.374 0.000) 0.375 11.894 ( -0.020 0.307 0.000) 0.308 11.915 ( 0.164 -0.302 0.000) 0.344 11.918 ( -0.164 -0.398 0.000) 0.430 12.519 ( 0.083 -0.022 0.000) 0.086 12.520 ( 0.018 -0.074 0.000) 0.076 12.523 ( -0.014 0.073 0.000) 0.075 12.524 ( -0.073 0.027 0.000) 0.078 12.695 ( 0.319 0.018 0.000) 0.320 12.699 ( -0.048 -0.233 0.000) 0.238 12.709 ( -0.028 0.202 0.000) 0.204 12.712 ( -0.247 0.015 0.000) 0.248 12.816 ( 0.052 0.031 0.000) 0.060 12.816 ( -0.003 0.022 0.000) 0.022 12.827 ( 0.219 0.053 0.000) 0.226 12.832 ( -0.272 -0.146 0.000) 0.309 13.239 ( 0.325 0.006 0.000) 0.325 13.239 ( 0.162 -0.025 0.000) 0.164 13.243 ( -0.154 0.056 0.000) 0.163 13.245 ( -0.316 -0.062 0.000) 0.322 13.343 ( 0.239 0.095 0.000) 0.258 13.348 ( -0.214 -0.112 0.000) 0.241 13.387 ( -0.119 0.508 0.000) 0.522 13.389 ( -0.284 0.283 0.000) 0.401 13.528 ( 0.358 0.067 0.000) 0.364 13.533 ( 0.009 -0.220 0.000) 0.220 13.546 ( -0.123 0.364 0.000) 0.384 13.551 ( -0.526 0.107 0.000) 0.537 13.573 ( 0.054 -0.029 0.000) 0.061 13.574 ( 0.059 -0.060 0.000) 0.084 13.583 ( 0.224 0.184 0.000) 0.289 13.588 ( -0.322 -0.094 0.000) 0.335 ======================= Grid point 10 (7/27) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 0.000 -4.346 0.000) 4.346 0.528 ( 0.000 4.346 0.000) 4.346 0.602 ( 0.000 -4.828 0.000) 4.828 0.602 ( 0.000 4.828 0.000) 4.828 0.979 ( 0.000 -23.979 0.000) 23.979 0.979 ( 0.000 23.979 0.000) 23.979 1.004 ( 0.000 -3.781 0.000) 3.781 1.004 ( 0.000 3.781 0.000) 3.781 1.150 ( 0.000 -5.606 0.000) 5.606 1.150 ( 0.000 5.606 0.000) 5.606 1.320 ( 0.000 -1.755 0.000) 1.755 1.320 ( 0.000 1.755 0.000) 1.755 1.328 ( 0.000 -4.136 0.000) 4.136 1.328 ( 0.000 4.136 0.000) 4.136 1.444 ( 0.000 -2.495 0.000) 2.495 1.444 ( 0.000 2.495 0.000) 2.495 1.456 ( 0.000 -2.608 0.000) 2.608 1.456 ( 0.000 2.608 0.000) 2.608 1.535 ( 0.000 -1.479 0.000) 1.479 1.535 ( 0.000 1.479 0.000) 1.479 1.651 ( 0.000 -6.402 0.000) 6.402 1.651 ( 0.000 6.402 0.000) 6.402 1.761 ( 0.000 -3.629 0.000) 3.629 1.761 ( 0.000 3.629 0.000) 3.629 1.973 ( 0.000 -0.169 0.000) 0.169 1.973 ( 0.000 0.169 0.000) 0.169 2.008 ( 0.000 -1.741 0.000) 1.741 2.008 ( 0.000 1.741 0.000) 1.741 2.047 ( 0.000 -3.276 0.000) 3.276 2.047 ( 0.000 3.276 0.000) 3.276 2.118 ( 0.000 -3.110 0.000) 3.110 2.118 ( 0.000 3.110 0.000) 3.110 2.460 ( 0.000 -1.803 0.000) 1.803 2.460 ( 0.000 1.803 0.000) 1.803 2.545 ( 0.000 -0.816 0.000) 0.816 2.545 ( 0.000 0.816 0.000) 0.816 2.695 ( 0.000 -1.963 0.000) 1.963 2.695 ( 0.000 1.963 0.000) 1.963 2.856 ( 0.000 -4.242 0.000) 4.242 2.856 ( 0.000 4.242 0.000) 4.242 2.870 ( 0.000 -1.534 0.000) 1.534 2.870 ( 0.000 1.534 0.000) 1.534 2.997 ( 0.000 -1.628 0.000) 1.628 2.997 ( 0.000 1.628 0.000) 1.628 3.029 ( 0.000 -0.915 0.000) 0.915 3.029 ( 0.000 0.915 0.000) 0.915 3.152 ( 0.000 -1.285 0.000) 1.285 3.152 ( 0.000 1.285 0.000) 1.285 3.368 ( 0.000 -0.074 0.000) 0.074 3.368 ( 0.000 0.074 0.000) 0.074 3.505 ( 0.000 -2.117 0.000) 2.117 3.505 ( 0.000 2.117 0.000) 2.117 3.545 ( 0.000 -1.669 0.000) 1.669 3.545 ( 0.000 1.669 0.000) 1.669 3.624 ( 0.000 -5.435 0.000) 5.435 3.624 ( 0.000 5.435 0.000) 5.435 3.776 ( 0.000 -3.123 0.000) 3.123 3.776 ( 0.000 3.123 0.000) 3.123 3.875 ( 0.000 -3.724 0.000) 3.724 3.875 ( 0.000 3.724 0.000) 3.724 4.012 ( 0.000 -0.198 0.000) 0.198 4.012 ( 0.000 0.198 0.000) 0.198 4.017 ( 0.000 -0.988 0.000) 0.988 4.017 ( 0.000 0.988 0.000) 0.988 4.060 ( 0.000 -0.182 0.000) 0.182 4.060 ( 0.000 0.182 0.000) 0.182 4.104 ( 0.000 -2.406 0.000) 2.406 4.104 ( 0.000 2.406 0.000) 2.406 5.356 ( 0.000 -4.461 0.000) 4.461 5.356 ( 0.000 4.461 0.000) 4.461 5.424 ( 0.000 -3.922 0.000) 3.922 5.424 ( 0.000 3.922 0.000) 3.922 5.879 ( 0.000 -2.568 0.000) 2.568 5.879 ( 0.000 2.568 0.000) 2.568 5.908 ( 0.000 -0.771 0.000) 0.771 5.908 ( 0.000 0.771 0.000) 0.771 5.921 ( 0.000 -2.433 0.000) 2.433 5.921 ( 0.000 2.433 0.000) 2.433 5.944 ( 0.000 -1.672 0.000) 1.672 5.944 ( 0.000 1.672 0.000) 1.672 6.585 ( 0.000 -0.079 0.000) 0.079 6.585 ( 0.000 0.079 0.000) 0.079 6.609 ( 0.000 -2.110 0.000) 2.110 6.609 ( 0.000 2.110 0.000) 2.110 6.619 ( 0.000 -0.059 0.000) 0.059 6.619 ( 0.000 0.059 0.000) 0.059 6.648 ( 0.000 -1.399 0.000) 1.399 6.648 ( 0.000 1.399 0.000) 1.399 6.665 ( 0.000 -1.347 0.000) 1.347 6.665 ( 0.000 1.347 0.000) 1.347 6.740 ( 0.000 -0.531 0.000) 0.531 6.740 ( 0.000 0.531 0.000) 0.531 8.184 ( 0.000 -1.097 0.000) 1.097 8.184 ( 0.000 1.097 0.000) 1.097 8.212 ( 0.000 -0.646 0.000) 0.646 8.212 ( 0.000 0.646 0.000) 0.646 8.346 ( 0.000 -0.248 0.000) 0.248 8.346 ( 0.000 0.248 0.000) 0.248 8.380 ( 0.000 -0.121 0.000) 0.121 8.380 ( 0.000 0.121 0.000) 0.121 8.381 ( 0.000 -0.076 0.000) 0.076 8.381 ( 0.000 0.076 0.000) 0.076 8.414 ( 0.000 -0.474 0.000) 0.474 8.414 ( 0.000 0.474 0.000) 0.474 9.763 ( 0.000 -0.027 0.000) 0.027 9.763 ( 0.000 0.027 0.000) 0.027 9.878 ( 0.000 -0.008 0.000) 0.008 9.878 ( 0.000 0.008 0.000) 0.008 10.686 ( 0.000 -0.103 0.000) 0.103 10.686 ( 0.000 0.103 0.000) 0.103 10.695 ( 0.000 -0.071 0.000) 0.071 10.695 ( 0.000 0.071 0.000) 0.071 10.733 ( 0.000 -0.045 0.000) 0.045 10.733 ( 0.000 0.045 0.000) 0.045 10.740 ( 0.000 -0.120 0.000) 0.120 10.740 ( 0.000 0.120 0.000) 0.120 11.095 ( 0.000 -0.002 0.000) 0.002 11.095 ( 0.000 0.002 0.000) 0.002 11.111 ( 0.000 -0.130 0.000) 0.130 11.111 ( 0.000 0.130 0.000) 0.130 11.195 ( 0.000 -0.133 0.000) 0.133 11.195 ( 0.000 0.133 0.000) 0.133 11.211 ( 0.000 -0.217 0.000) 0.217 11.211 ( 0.000 0.217 0.000) 0.217 11.362 ( 0.000 -0.121 0.000) 0.121 11.362 ( 0.000 0.121 0.000) 0.121 11.391 ( 0.000 -0.392 0.000) 0.392 11.391 ( 0.000 0.392 0.000) 0.392 11.532 ( 0.000 -0.284 0.000) 0.284 11.532 ( 0.000 0.284 0.000) 0.284 11.548 ( 0.000 -0.122 0.000) 0.122 11.548 ( 0.000 0.122 0.000) 0.122 11.873 ( 0.000 -0.069 0.000) 0.069 11.873 ( 0.000 0.069 0.000) 0.069 11.888 ( 0.000 -0.248 0.000) 0.248 11.888 ( 0.000 0.248 0.000) 0.248 11.899 ( 0.000 -0.069 0.000) 0.069 11.899 ( 0.000 0.069 0.000) 0.069 11.912 ( 0.000 -0.429 0.000) 0.429 11.912 ( 0.000 0.429 0.000) 0.429 12.518 ( 0.000 -0.044 0.000) 0.044 12.518 ( 0.000 0.044 0.000) 0.044 12.526 ( 0.000 -0.065 0.000) 0.065 12.526 ( 0.000 0.065 0.000) 0.065 12.690 ( 0.000 -0.260 0.000) 0.260 12.690 ( 0.000 0.260 0.000) 0.260 12.717 ( 0.000 -0.106 0.000) 0.106 12.717 ( 0.000 0.106 0.000) 0.106 12.814 ( 0.000 -0.017 0.000) 0.017 12.814 ( 0.000 0.017 0.000) 0.017 12.832 ( 0.000 -0.421 0.000) 0.421 12.832 ( 0.000 0.421 0.000) 0.421 13.233 ( 0.000 -0.141 0.000) 0.141 13.233 ( 0.000 0.141 0.000) 0.141 13.249 ( 0.000 -0.154 0.000) 0.154 13.249 ( 0.000 0.154 0.000) 0.154 13.344 ( 0.000 -0.440 0.000) 0.440 13.344 ( 0.000 0.440 0.000) 0.440 13.408 ( 0.000 -0.508 0.000) 0.508 13.408 ( 0.000 0.508 0.000) 0.508 13.523 ( 0.000 -0.191 0.000) 0.191 13.523 ( 0.000 0.191 0.000) 0.191 13.569 ( 0.000 -0.122 0.000) 0.122 13.569 ( 0.000 0.122 0.000) 0.122 13.571 ( 0.000 -0.724 0.000) 0.724 13.571 ( 0.000 0.724 0.000) 0.724 13.588 ( 0.000 -0.447 0.000) 0.447 13.588 ( 0.000 0.447 0.000) 0.447 ======================= Grid point 12 (8/27) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( -6.190 -5.090 0.000) 8.014 0.497 ( -6.190 5.090 0.000) 8.014 0.660 ( 2.394 -0.867 0.000) 2.546 0.660 ( 2.394 0.867 0.000) 2.546 0.896 ( 0.450 -6.494 0.000) 6.509 0.896 ( 0.450 6.494 0.000) 6.509 1.009 ( -0.087 -4.015 0.000) 4.016 1.009 ( -0.087 4.015 0.000) 4.016 1.185 ( 0.825 -3.516 0.000) 3.611 1.185 ( 0.825 3.516 0.000) 3.611 1.290 ( -0.948 -2.922 0.000) 3.072 1.290 ( -0.948 2.922 0.000) 3.072 1.404 ( 2.519 -0.098 0.000) 2.521 1.404 ( 2.519 0.098 0.000) 2.521 1.463 ( 5.904 -4.037 0.000) 7.152 1.463 ( 5.904 4.037 0.000) 7.152 1.526 ( 3.333 -2.895 0.000) 4.414 1.526 ( 3.333 2.895 0.000) 4.414 1.585 ( 5.047 -1.450 0.000) 5.251 1.585 ( 5.047 1.450 0.000) 5.251 1.655 ( 0.910 -4.853 0.000) 4.938 1.655 ( 0.910 4.853 0.000) 4.938 1.757 ( -0.352 -3.558 0.000) 3.576 1.757 ( -0.352 3.558 0.000) 3.576 1.968 ( -1.314 -1.031 0.000) 1.670 1.968 ( -1.314 1.031 0.000) 1.670 2.007 ( 1.063 -1.282 0.000) 1.665 2.007 ( 1.063 1.282 0.000) 1.665 2.023 ( -2.000 -3.222 0.000) 3.792 2.023 ( -2.000 3.222 0.000) 3.792 2.126 ( 0.192 -1.032 0.000) 1.049 2.126 ( 0.192 1.032 0.000) 1.049 2.447 ( -0.951 -2.177 0.000) 2.376 2.447 ( -0.951 2.177 0.000) 2.376 2.529 ( -1.991 -0.004 0.000) 1.991 2.529 ( -1.991 0.004 0.000) 1.991 2.695 ( -0.170 -1.285 0.000) 1.296 2.695 ( -0.170 1.285 0.000) 1.296 2.841 ( -0.968 -3.265 0.000) 3.405 2.841 ( -0.968 3.265 0.000) 3.405 2.881 ( 0.740 -0.739 0.000) 1.046 2.881 ( 0.740 0.739 0.000) 1.046 2.986 ( -0.891 -2.273 0.000) 2.441 2.986 ( -0.891 2.273 0.000) 2.441 3.008 ( -1.694 -0.944 0.000) 1.940 3.008 ( -1.694 0.944 0.000) 1.940 3.120 ( -2.978 -0.102 0.000) 2.980 3.120 ( -2.978 0.102 0.000) 2.980 3.393 ( 2.284 -0.115 0.000) 2.287 3.393 ( 2.284 0.115 0.000) 2.287 3.520 ( -0.683 -0.059 0.000) 0.686 3.520 ( -0.683 0.059 0.000) 0.686 3.563 ( 3.270 -4.185 0.000) 5.311 3.563 ( 3.270 4.185 0.000) 5.311 3.624 ( 0.047 -4.357 0.000) 4.357 3.624 ( 0.047 4.357 0.000) 4.357 3.738 ( -3.212 -0.967 0.000) 3.354 3.738 ( -3.212 0.967 0.000) 3.354 3.836 ( -3.590 -1.145 0.000) 3.768 3.836 ( -3.590 1.145 0.000) 3.768 3.978 ( -2.250 -0.696 0.000) 2.355 3.978 ( -2.250 0.696 0.000) 2.355 4.024 ( 0.030 -0.037 0.000) 0.048 4.024 ( 0.030 0.037 0.000) 0.048 4.066 ( -0.537 -0.315 0.000) 0.623 4.066 ( -0.537 0.315 0.000) 0.623 4.099 ( 0.605 -1.026 0.000) 1.192 4.099 ( 0.605 1.026 0.000) 1.192 5.380 ( 2.154 -3.821 0.000) 4.386 5.380 ( 2.154 3.821 0.000) 4.386 5.427 ( 0.307 -3.665 0.000) 3.678 5.427 ( 0.307 3.665 0.000) 3.678 5.852 ( -2.056 -0.736 0.000) 2.184 5.852 ( -2.056 0.736 0.000) 2.184 5.885 ( -0.886 -1.705 0.000) 1.921 5.885 ( -0.886 1.705 0.000) 1.921 5.952 ( 0.730 -0.886 0.000) 1.149 5.952 ( 0.730 0.886 0.000) 1.149 5.958 ( 1.641 -0.203 0.000) 1.653 5.958 ( 1.641 0.203 0.000) 1.653 6.599 ( 1.229 -0.037 0.000) 1.230 6.599 ( 1.229 0.037 0.000) 1.230 6.611 ( 0.216 -1.837 0.000) 1.850 6.611 ( 0.216 1.837 0.000) 1.850 6.634 ( 1.095 -0.143 0.000) 1.104 6.634 ( 1.095 0.143 0.000) 1.104 6.642 ( -0.338 -0.392 0.000) 0.517 6.642 ( -0.338 0.392 0.000) 0.517 6.673 ( 0.748 -0.914 0.000) 1.181 6.673 ( 0.748 0.914 0.000) 1.181 6.734 ( -0.478 -0.718 0.000) 0.862 6.734 ( -0.478 0.718 0.000) 0.862 8.188 ( 0.449 -0.990 0.000) 1.087 8.188 ( 0.449 0.990 0.000) 1.087 8.213 ( 0.085 -0.614 0.000) 0.619 8.213 ( 0.085 0.614 0.000) 0.619 8.349 ( 0.286 -0.070 0.000) 0.294 8.349 ( 0.286 0.070 0.000) 0.294 8.374 ( -0.289 -0.018 0.000) 0.290 8.374 ( -0.289 0.018 0.000) 0.290 8.389 ( 0.448 -0.020 0.000) 0.449 8.389 ( 0.448 0.020 0.000) 0.449 8.413 ( -0.123 -0.397 0.000) 0.415 8.413 ( -0.123 0.397 0.000) 0.415 9.769 ( 0.662 -0.008 0.000) 0.663 9.769 ( 0.662 0.008 0.000) 0.663 9.863 ( -1.526 -0.001 0.000) 1.526 9.863 ( -1.526 0.001 0.000) 1.526 10.685 ( -0.072 -0.077 0.000) 0.105 10.685 ( -0.072 0.077 0.000) 0.105 10.693 ( -0.157 -0.051 0.000) 0.165 10.693 ( -0.157 0.051 0.000) 0.165 10.734 ( 0.051 -0.035 0.000) 0.062 10.734 ( 0.051 0.035 0.000) 0.062 10.741 ( 0.060 -0.097 0.000) 0.114 10.741 ( 0.060 0.097 0.000) 0.114 11.097 ( 0.156 -0.003 0.000) 0.156 11.097 ( 0.156 0.003 0.000) 0.156 11.110 ( -0.161 -0.106 0.000) 0.193 11.110 ( -0.161 0.106 0.000) 0.193 11.195 ( 0.006 -0.105 0.000) 0.105 11.195 ( 0.006 0.105 0.000) 0.105 11.211 ( -0.018 -0.180 0.000) 0.181 11.211 ( -0.018 0.180 0.000) 0.181 11.363 ( 0.031 -0.102 0.000) 0.107 11.363 ( 0.031 0.102 0.000) 0.107 11.391 ( -0.034 -0.315 0.000) 0.317 11.391 ( -0.034 0.315 0.000) 0.317 11.534 ( 0.149 -0.254 0.000) 0.294 11.534 ( 0.149 0.254 0.000) 0.294 11.546 ( -0.140 -0.125 0.000) 0.188 11.546 ( -0.140 0.125 0.000) 0.188 11.874 ( 0.131 -0.034 0.000) 0.136 11.874 ( 0.131 0.034 0.000) 0.136 11.886 ( -0.106 -0.213 0.000) 0.238 11.886 ( -0.106 0.213 0.000) 0.238 11.899 ( 0.021 -0.062 0.000) 0.065 11.899 ( 0.021 0.062 0.000) 0.065 11.912 ( -0.019 -0.355 0.000) 0.356 11.912 ( -0.019 0.355 0.000) 0.356 12.518 ( 0.053 -0.029 0.000) 0.061 12.518 ( 0.053 0.029 0.000) 0.061 12.525 ( -0.056 -0.034 0.000) 0.066 12.525 ( -0.056 0.034 0.000) 0.066 12.692 ( 0.174 -0.227 0.000) 0.286 12.692 ( 0.174 0.227 0.000) 0.286 12.715 ( -0.174 -0.088 0.000) 0.195 12.715 ( -0.174 0.088 0.000) 0.195 12.815 ( 0.068 -0.027 0.000) 0.073 12.815 ( 0.068 0.027 0.000) 0.073 12.831 ( -0.095 -0.368 0.000) 0.381 12.831 ( -0.095 0.368 0.000) 0.381 13.235 ( 0.154 -0.074 0.000) 0.171 13.235 ( 0.154 0.074 0.000) 0.171 13.248 ( -0.127 -0.106 0.000) 0.165 13.248 ( -0.127 0.106 0.000) 0.165 13.345 ( 0.034 -0.357 0.000) 0.359 13.345 ( 0.034 0.357 0.000) 0.359 13.401 ( -0.589 -0.172 0.000) 0.614 13.401 ( -0.589 0.172 0.000) 0.614 13.525 ( 0.209 -0.193 0.000) 0.284 13.525 ( 0.209 0.193 0.000) 0.284 13.562 ( -0.663 -0.242 0.000) 0.706 13.562 ( -0.663 0.242 0.000) 0.706 13.571 ( 0.105 -0.012 0.000) 0.106 13.571 ( 0.105 0.012 0.000) 0.106 13.588 ( -0.078 -0.254 0.000) 0.266 13.588 ( -0.078 0.254 0.000) 0.266 ======================= Grid point 14 (9/27) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.290 ( -10.794 -13.965 0.000) 17.650 0.290 ( -10.794 13.965 0.000) 17.650 0.712 ( 2.847 -7.533 0.000) 8.053 0.712 ( 2.847 7.533 0.000) 8.053 0.858 ( -3.400 -5.043 0.000) 6.082 0.858 ( -3.400 5.043 0.000) 6.082 1.117 ( 6.256 -0.839 0.000) 6.312 1.117 ( 6.256 0.839 0.000) 6.312 1.174 ( -0.993 -0.233 0.000) 1.019 1.174 ( -0.993 0.233 0.000) 1.019 1.290 ( 0.552 -1.359 0.000) 1.466 1.290 ( 0.552 1.359 0.000) 1.466 1.435 ( 1.212 -0.150 0.000) 1.221 1.435 ( 1.212 0.150 0.000) 1.221 1.541 ( -0.680 -0.844 0.000) 1.084 1.541 ( -0.680 0.844 0.000) 1.084 1.577 ( 4.082 -2.318 0.000) 4.694 1.577 ( 4.082 2.318 0.000) 4.694 1.671 ( 0.536 -0.414 0.000) 0.677 1.671 ( 0.536 0.414 0.000) 0.677 1.692 ( 3.193 -0.177 0.000) 3.198 1.692 ( 3.193 0.177 0.000) 3.198 1.758 ( 0.535 -1.376 0.000) 1.477 1.758 ( 0.535 1.376 0.000) 1.477 1.945 ( -0.117 -1.632 0.000) 1.636 1.945 ( -0.117 1.632 0.000) 1.636 1.979 ( -2.245 -2.246 0.000) 3.175 1.979 ( -2.245 2.246 0.000) 3.175 2.052 ( 2.953 -1.801 0.000) 3.459 2.052 ( 2.953 1.801 0.000) 3.459 2.118 ( -1.013 -0.334 0.000) 1.067 2.118 ( -1.013 0.334 0.000) 1.067 2.430 ( -0.939 -1.680 0.000) 1.924 2.430 ( -0.939 1.680 0.000) 1.924 2.476 ( -2.271 -0.680 0.000) 2.371 2.476 ( -2.271 0.680 0.000) 2.371 2.685 ( -0.653 -0.368 0.000) 0.750 2.685 ( -0.653 0.368 0.000) 0.750 2.830 ( -0.190 -1.274 0.000) 1.288 2.830 ( -0.190 1.274 0.000) 1.288 2.896 ( 0.656 -0.160 0.000) 0.675 2.896 ( 0.656 0.160 0.000) 0.675 2.969 ( -0.791 -0.361 0.000) 0.869 2.969 ( -0.791 0.361 0.000) 0.869 2.995 ( 1.117 -0.701 0.000) 1.318 2.995 ( 1.117 0.701 0.000) 1.318 3.050 ( -3.837 -0.858 0.000) 3.932 3.050 ( -3.837 0.858 0.000) 3.932 3.440 ( 2.180 -0.274 0.000) 2.198 3.440 ( 2.180 0.274 0.000) 2.198 3.493 ( -1.581 -0.041 0.000) 1.582 3.493 ( -1.581 0.041 0.000) 1.582 3.602 ( -0.707 -1.956 0.000) 2.080 3.602 ( -0.707 1.956 0.000) 2.080 3.651 ( 3.747 -2.152 0.000) 4.321 3.651 ( 3.747 2.152 0.000) 4.321 3.698 ( -0.470 -0.004 0.000) 0.470 3.698 ( -0.470 0.004 0.000) 0.470 3.754 ( -4.403 -0.059 0.000) 4.404 3.754 ( -4.403 0.059 0.000) 4.404 3.944 ( -1.060 -0.426 0.000) 1.142 3.944 ( -1.060 0.426 0.000) 1.142 4.006 ( -0.990 -0.076 0.000) 0.993 4.006 ( -0.990 0.076 0.000) 0.993 4.070 ( 0.476 -0.062 0.000) 0.480 4.070 ( 0.476 0.062 0.000) 0.480 4.110 ( 0.319 -0.114 0.000) 0.339 4.110 ( 0.319 0.114 0.000) 0.339 5.419 ( 1.429 -0.821 0.000) 1.648 5.419 ( 1.429 0.821 0.000) 1.648 5.432 ( 0.073 -2.292 0.000) 2.293 5.432 ( 0.073 2.292 0.000) 2.293 5.823 ( -0.788 -0.237 0.000) 0.822 5.823 ( -0.788 0.237 0.000) 0.822 5.869 ( -0.618 -0.665 0.000) 0.908 5.869 ( -0.618 0.665 0.000) 0.908 5.967 ( 0.692 -0.246 0.000) 0.735 5.967 ( 0.692 0.246 0.000) 0.735 5.975 ( 0.192 -0.063 0.000) 0.202 5.975 ( 0.192 0.063 0.000) 0.202 6.615 ( 0.305 -0.822 0.000) 0.877 6.615 ( 0.305 0.822 0.000) 0.877 6.622 ( 0.727 -0.068 0.000) 0.730 6.622 ( 0.727 0.068 0.000) 0.730 6.630 ( -0.462 -0.013 0.000) 0.462 6.630 ( -0.462 0.013 0.000) 0.462 6.657 ( 0.648 -0.189 0.000) 0.675 6.657 ( 0.648 0.189 0.000) 0.675 6.689 ( 0.612 -0.409 0.000) 0.736 6.689 ( 0.612 0.409 0.000) 0.736 6.726 ( -0.271 -0.530 0.000) 0.596 6.726 ( -0.271 0.530 0.000) 0.596 8.197 ( 0.353 -0.529 0.000) 0.636 8.197 ( 0.353 0.529 0.000) 0.636 8.214 ( -0.016 -0.380 0.000) 0.381 8.214 ( -0.016 0.380 0.000) 0.381 8.355 ( 0.218 -0.009 0.000) 0.218 8.355 ( 0.218 0.009 0.000) 0.218 8.369 ( -0.184 -0.010 0.000) 0.184 8.369 ( -0.184 0.010 0.000) 0.184 8.397 ( 0.315 -0.063 0.000) 0.322 8.397 ( 0.315 0.063 0.000) 0.322 8.410 ( -0.177 -0.204 0.000) 0.270 8.410 ( -0.177 0.204 0.000) 0.270 9.790 ( 1.538 -0.008 0.000) 1.538 9.790 ( 1.538 0.008 0.000) 1.538 9.826 ( -2.089 -0.004 0.000) 2.089 9.826 ( -2.089 0.004 0.000) 2.089 10.684 ( -0.034 -0.030 0.000) 0.046 10.684 ( -0.034 0.030 0.000) 0.046 10.690 ( -0.100 -0.019 0.000) 0.102 10.690 ( -0.100 0.019 0.000) 0.102 10.735 ( 0.029 -0.013 0.000) 0.032 10.735 ( 0.029 0.013 0.000) 0.032 10.742 ( 0.034 -0.037 0.000) 0.050 10.742 ( 0.034 0.037 0.000) 0.050 11.101 ( 0.252 -0.021 0.000) 0.253 11.101 ( 0.252 0.021 0.000) 0.253 11.106 ( -0.254 -0.060 0.000) 0.261 11.106 ( -0.254 0.060 0.000) 0.261 11.195 ( 0.004 -0.038 0.000) 0.038 11.195 ( 0.004 0.038 0.000) 0.038 11.211 ( -0.016 -0.070 0.000) 0.072 11.211 ( -0.016 0.070 0.000) 0.072 11.363 ( 0.020 -0.042 0.000) 0.047 11.363 ( 0.020 0.042 0.000) 0.047 11.390 ( -0.025 -0.122 0.000) 0.125 11.390 ( -0.025 0.122 0.000) 0.125 11.538 ( 0.230 -0.192 0.000) 0.300 11.538 ( 0.230 0.192 0.000) 0.300 11.543 ( -0.222 -0.144 0.000) 0.265 11.543 ( -0.222 0.144 0.000) 0.265 11.877 ( 0.148 -0.006 0.000) 0.148 11.877 ( 0.148 0.006 0.000) 0.148 11.884 ( -0.131 -0.107 0.000) 0.169 11.884 ( -0.131 0.107 0.000) 0.169 11.899 ( 0.012 -0.028 0.000) 0.031 11.899 ( 0.012 0.028 0.000) 0.031 11.911 ( -0.013 -0.141 0.000) 0.142 11.911 ( -0.013 0.141 0.000) 0.142 12.519 ( 0.050 -0.011 0.000) 0.051 12.519 ( 0.050 0.011 0.000) 0.051 12.524 ( -0.047 -0.009 0.000) 0.048 12.524 ( -0.047 0.009 0.000) 0.048 12.696 ( 0.154 -0.110 0.000) 0.189 12.696 ( 0.154 0.110 0.000) 0.189 12.712 ( -0.155 -0.054 0.000) 0.164 12.712 ( -0.155 0.054 0.000) 0.164 12.816 ( 0.053 -0.025 0.000) 0.059 12.816 ( 0.053 0.025 0.000) 0.059 12.829 ( -0.063 -0.160 0.000) 0.172 12.829 ( -0.063 0.160 0.000) 0.172 13.239 ( 0.235 -0.003 0.000) 0.235 13.239 ( 0.235 0.003 0.000) 0.235 13.244 ( -0.223 -0.028 0.000) 0.225 13.244 ( -0.223 0.028 0.000) 0.225 13.345 ( 0.024 -0.137 0.000) 0.139 13.345 ( 0.024 0.137 0.000) 0.139 13.392 ( -0.279 -0.022 0.000) 0.280 13.392 ( -0.279 0.022 0.000) 0.280 13.530 ( 0.234 -0.131 0.000) 0.268 13.530 ( 0.234 0.131 0.000) 0.268 13.551 ( -0.419 -0.118 0.000) 0.435 13.551 ( -0.419 0.118 0.000) 0.435 13.573 ( 0.089 -0.001 0.000) 0.089 13.573 ( 0.089 0.001 0.000) 0.089 13.586 ( -0.085 -0.117 0.000) 0.145 13.586 ( -0.085 0.117 0.000) 0.145 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.234 ( 0.000 0.000 11.445) 11.445 0.299 ( 0.000 0.000 15.191) 15.191 0.508 ( 0.000 0.000 23.279) 23.279 0.849 ( 0.000 0.000 -7.763) 7.763 0.953 ( 0.000 0.000 7.139) 7.139 0.969 ( 0.000 0.000 0.598) 0.598 1.038 ( 0.000 0.000 -0.308) 0.308 1.061 ( 0.000 0.000 3.958) 3.958 1.124 ( 0.000 0.000 -6.025) 6.025 1.289 ( 0.000 0.000 3.943) 3.943 1.307 ( 0.000 0.000 -0.974) 0.974 1.359 ( 0.000 0.000 6.149) 6.149 1.375 ( 0.000 0.000 -0.749) 0.749 1.436 ( 0.000 0.000 2.124) 2.124 1.450 ( 0.000 0.000 -0.127) 0.127 1.462 ( 0.000 0.000 2.455) 2.455 1.470 ( 0.000 0.000 6.966) 6.966 1.512 ( 0.000 0.000 -0.352) 0.352 1.544 ( 0.000 0.000 5.412) 5.412 1.626 ( 0.000 0.000 -5.496) 5.496 1.700 ( 0.000 0.000 5.707) 5.707 1.765 ( 0.000 0.000 -3.243) 3.243 1.772 ( 0.000 0.000 2.020) 2.020 1.831 ( 0.000 0.000 -3.153) 3.153 1.953 ( 0.000 0.000 1.039) 1.039 1.974 ( 0.000 0.000 -4.881) 4.881 1.981 ( 0.000 0.000 -0.383) 0.383 2.003 ( 0.000 0.000 -0.196) 0.196 2.052 ( 0.000 0.000 -0.378) 0.378 2.058 ( 0.000 0.000 4.005) 4.005 2.158 ( 0.000 0.000 2.014) 2.014 2.191 ( 0.000 0.000 2.216) 2.216 2.414 ( 0.000 0.000 2.214) 2.214 2.457 ( 0.000 0.000 1.335) 1.335 2.597 ( 0.000 0.000 -1.101) 1.101 2.637 ( 0.000 0.000 -1.755) 1.755 2.712 ( 0.000 0.000 1.971) 1.971 2.743 ( 0.000 0.000 2.203) 2.203 2.780 ( 0.000 0.000 2.616) 2.616 2.871 ( 0.000 0.000 -0.777) 0.777 2.874 ( 0.000 0.000 4.114) 4.114 2.937 ( 0.000 0.000 2.561) 2.561 2.943 ( 0.000 0.000 3.188) 3.188 2.961 ( 0.000 0.000 0.465) 0.465 2.999 ( 0.000 0.000 -2.321) 2.321 3.030 ( 0.000 0.000 0.786) 0.786 3.049 ( 0.000 0.000 1.586) 1.586 3.088 ( 0.000 0.000 -3.046) 3.046 3.336 ( 0.000 0.000 -4.246) 4.246 3.389 ( 0.000 0.000 0.753) 0.753 3.425 ( 0.000 0.000 -1.008) 1.008 3.461 ( 0.000 0.000 -6.610) 6.610 3.477 ( 0.000 0.000 -4.965) 4.965 3.593 ( 0.000 0.000 -1.047) 1.047 3.667 ( 0.000 0.000 -7.463) 7.463 3.673 ( 0.000 0.000 1.575) 1.575 3.681 ( 0.000 0.000 -2.725) 2.725 3.731 ( 0.000 0.000 -0.689) 0.689 3.761 ( 0.000 0.000 -0.751) 0.751 3.832 ( 0.000 0.000 -1.488) 1.488 3.975 ( 0.000 0.000 -0.260) 0.260 3.994 ( 0.000 0.000 -0.451) 0.451 4.000 ( 0.000 0.000 -1.310) 1.310 4.029 ( 0.000 0.000 -1.551) 1.551 4.039 ( 0.000 0.000 -0.861) 0.861 4.064 ( 0.000 0.000 -2.259) 2.259 4.099 ( 0.000 0.000 2.601) 2.601 4.171 ( 0.000 0.000 1.216) 1.216 5.289 ( 0.000 0.000 0.163) 0.163 5.338 ( 0.000 0.000 -0.694) 0.694 5.497 ( 0.000 0.000 0.331) 0.331 5.525 ( 0.000 0.000 -0.108) 0.108 5.802 ( 0.000 0.000 0.417) 0.417 5.842 ( 0.000 0.000 -0.216) 0.216 5.890 ( 0.000 0.000 -0.067) 0.067 5.901 ( 0.000 0.000 0.113) 0.113 5.915 ( 0.000 0.000 -0.341) 0.341 5.919 ( 0.000 0.000 -0.576) 0.576 5.965 ( 0.000 0.000 0.689) 0.689 5.995 ( 0.000 0.000 -0.173) 0.173 6.569 ( 0.000 0.000 0.695) 0.695 6.603 ( 0.000 0.000 -0.423) 0.423 6.609 ( 0.000 0.000 0.633) 0.633 6.612 ( 0.000 0.000 0.326) 0.326 6.613 ( 0.000 0.000 -0.022) 0.022 6.614 ( 0.000 0.000 0.916) 0.916 6.648 ( 0.000 0.000 1.826) 1.826 6.659 ( 0.000 0.000 -0.054) 0.054 6.672 ( 0.000 0.000 -0.334) 0.334 6.716 ( 0.000 0.000 1.262) 1.262 6.729 ( 0.000 0.000 0.706) 0.706 6.747 ( 0.000 0.000 -0.912) 0.912 8.161 ( 0.000 0.000 0.478) 0.478 8.192 ( 0.000 0.000 0.194) 0.194 8.214 ( 0.000 0.000 -0.310) 0.310 8.221 ( 0.000 0.000 -0.948) 0.948 8.349 ( 0.000 0.000 0.728) 0.728 8.363 ( 0.000 0.000 0.436) 0.436 8.373 ( 0.000 0.000 0.047) 0.047 8.379 ( 0.000 0.000 0.032) 0.032 8.382 ( 0.000 0.000 -0.046) 0.046 8.384 ( 0.000 0.000 0.318) 0.318 8.397 ( 0.000 0.000 -0.456) 0.456 8.420 ( 0.000 0.000 -0.482) 0.482 9.774 ( 0.000 0.000 1.043) 1.043 9.776 ( 0.000 0.000 1.153) 1.153 9.867 ( 0.000 0.000 -1.127) 1.127 9.868 ( 0.000 0.000 -1.019) 1.019 10.685 ( 0.000 0.000 0.163) 0.163 10.689 ( 0.000 0.000 -0.081) 0.081 10.690 ( 0.000 0.000 -0.103) 0.103 10.695 ( 0.000 0.000 -0.042) 0.042 10.731 ( 0.000 0.000 0.021) 0.021 10.736 ( 0.000 0.000 0.204) 0.204 10.737 ( 0.000 0.000 -0.128) 0.128 10.744 ( 0.000 0.000 0.009) 0.009 11.095 ( 0.000 0.000 0.018) 0.018 11.096 ( 0.000 0.000 0.137) 0.137 11.107 ( 0.000 0.000 -0.129) 0.129 11.111 ( 0.000 0.000 -0.337) 0.337 11.198 ( 0.000 0.000 0.039) 0.039 11.202 ( 0.000 0.000 -0.029) 0.029 11.203 ( 0.000 0.000 0.194) 0.194 11.213 ( 0.000 0.000 -0.049) 0.049 11.364 ( 0.000 0.000 0.321) 0.321 11.367 ( 0.000 0.000 0.173) 0.173 11.380 ( 0.000 0.000 -0.127) 0.127 11.395 ( 0.000 0.000 -0.432) 0.432 11.527 ( 0.000 0.000 0.125) 0.125 11.540 ( 0.000 0.000 0.229) 0.229 11.546 ( 0.000 0.000 0.125) 0.125 11.546 ( 0.000 0.000 -0.368) 0.368 11.871 ( 0.000 0.000 -0.103) 0.103 11.875 ( 0.000 0.000 0.057) 0.057 11.879 ( 0.000 0.000 -0.234) 0.234 11.889 ( 0.000 0.000 -0.213) 0.213 11.893 ( 0.000 0.000 0.269) 0.269 11.895 ( 0.000 0.000 0.268) 0.268 11.912 ( 0.000 0.000 -0.112) 0.112 11.922 ( 0.000 0.000 -0.424) 0.424 12.519 ( 0.000 0.000 0.177) 0.177 12.520 ( 0.000 0.000 0.002) 0.002 12.523 ( 0.000 0.000 -0.079) 0.079 12.526 ( 0.000 0.000 0.028) 0.028 12.689 ( 0.000 0.000 0.295) 0.295 12.697 ( 0.000 0.000 -0.128) 0.128 12.711 ( 0.000 0.000 -0.460) 0.460 12.715 ( 0.000 0.000 -0.349) 0.349 12.816 ( 0.000 0.000 0.197) 0.197 12.818 ( 0.000 0.000 0.141) 0.141 12.820 ( 0.000 0.000 0.078) 0.078 12.837 ( 0.000 0.000 -0.331) 0.331 13.235 ( 0.000 0.000 0.302) 0.302 13.240 ( 0.000 0.000 0.301) 0.301 13.246 ( 0.000 0.000 0.049) 0.049 13.252 ( 0.000 0.000 -0.023) 0.023 13.337 ( 0.000 0.000 0.244) 0.244 13.358 ( 0.000 0.000 0.234) 0.234 13.370 ( 0.000 0.000 -0.537) 0.537 13.389 ( 0.000 0.000 -0.498) 0.498 13.521 ( 0.000 0.000 0.151) 0.151 13.533 ( 0.000 0.000 0.214) 0.214 13.546 ( 0.000 0.000 -0.268) 0.268 13.549 ( 0.000 0.000 -0.744) 0.744 13.576 ( 0.000 0.000 0.519) 0.519 13.579 ( 0.000 0.000 0.286) 0.286 13.586 ( 0.000 0.000 0.931) 0.931 13.639 ( 0.000 0.000 -0.573) 0.573 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( 9.949 0.000 12.988) 16.361 0.513 ( 2.559 0.000 19.611) 19.777 0.649 ( 26.495 0.000 3.803) 26.767 0.924 ( -9.761 0.000 5.502) 11.204 0.945 ( 4.037 0.000 -2.920) 4.982 1.001 ( 6.769 0.000 1.389) 6.910 1.018 ( 4.908 0.000 1.885) 5.258 1.052 ( 1.265 0.000 -1.410) 1.894 1.178 ( 2.316 0.000 -6.043) 6.472 1.238 ( -8.527 0.000 6.343) 10.628 1.276 ( -0.681 0.000 3.034) 3.110 1.345 ( 1.773 0.000 -0.758) 1.928 1.355 ( 0.502 0.000 4.111) 4.141 1.430 ( 0.030 0.000 -2.585) 2.585 1.437 ( 0.591 0.000 2.596) 2.662 1.504 ( 1.739 0.000 5.199) 5.482 1.508 ( 2.453 0.000 3.063) 3.924 1.554 ( 2.564 0.000 2.309) 3.450 1.598 ( -2.164 0.000 -4.191) 4.716 1.599 ( 3.598 0.000 0.884) 3.706 1.682 ( -0.832 0.000 3.258) 3.363 1.739 ( -2.623 0.000 -1.999) 3.298 1.748 ( -3.099 0.000 0.480) 3.136 1.817 ( -0.950 0.000 -2.030) 2.242 1.939 ( -0.944 0.000 1.269) 1.582 1.980 ( -0.148 0.000 -0.443) 0.467 1.992 ( 1.220 0.000 -2.210) 2.524 2.018 ( 0.273 0.000 -0.494) 0.565 2.040 ( 0.663 0.000 5.705) 5.744 2.062 ( 1.759 0.000 0.759) 1.916 2.173 ( -1.467 0.000 3.457) 3.755 2.182 ( 0.132 0.000 2.803) 2.806 2.396 ( -1.694 0.000 1.049) 1.992 2.489 ( 1.555 0.000 -3.292) 3.641 2.570 ( -7.119 0.000 -1.878) 7.363 2.572 ( -2.919 0.000 -0.923) 3.062 2.697 ( 1.156 0.000 2.972) 3.188 2.750 ( 0.391 0.000 2.521) 2.552 2.781 ( 0.177 0.000 2.122) 2.130 2.859 ( -0.403 0.000 -0.775) 0.874 2.879 ( 0.672 0.000 3.119) 3.190 2.934 ( -0.246 0.000 1.991) 2.006 2.942 ( -0.281 0.000 3.432) 3.443 2.950 ( -1.541 0.000 0.645) 1.670 2.990 ( -3.443 0.000 1.625) 3.807 2.999 ( -0.071 0.000 -1.921) 1.922 3.025 ( -2.216 0.000 0.655) 2.310 3.076 ( -1.321 0.000 -2.751) 3.052 3.350 ( 1.333 0.000 -4.441) 4.637 3.426 ( 2.843 0.000 -0.041) 2.843 3.430 ( -1.209 0.000 -3.483) 3.687 3.451 ( -0.392 0.000 -6.158) 6.171 3.468 ( 1.148 0.000 -0.886) 1.450 3.501 ( -1.025 0.000 -5.040) 5.143 3.647 ( -2.199 0.000 0.042) 2.199 3.690 ( 0.592 0.000 -1.537) 1.648 3.734 ( 0.158 0.000 0.656) 0.675 3.737 ( -2.740 0.000 -2.082) 3.441 3.775 ( 2.079 0.000 -4.522) 4.977 3.814 ( -1.288 0.000 -0.135) 1.296 3.965 ( -0.350 0.000 0.315) 0.471 3.974 ( -0.947 0.000 0.338) 1.006 4.008 ( -0.257 0.000 -1.554) 1.575 4.023 ( -1.598 0.000 0.144) 1.604 4.049 ( 1.156 0.000 -0.997) 1.527 4.053 ( 0.539 0.000 -1.223) 1.336 4.091 ( -1.021 0.000 1.609) 1.905 4.155 ( -1.586 0.000 0.708) 1.737 5.325 ( 3.746 0.000 0.369) 3.764 5.355 ( 1.689 0.000 -0.485) 1.757 5.509 ( -1.708 0.000 0.000) 1.708 5.537 ( 1.287 0.000 -3.505) 3.734 5.802 ( 0.143 0.000 0.000) 0.143 5.826 ( -1.033 0.000 -0.267) 1.067 5.869 ( -1.633 0.000 0.337) 1.668 5.898 ( -0.838 0.000 0.065) 0.840 5.928 ( 1.174 0.000 -0.293) 1.210 5.942 ( 1.649 0.000 -0.617) 1.760 5.974 ( 0.698 0.000 0.252) 0.742 5.975 ( -1.198 0.000 0.468) 1.286 6.577 ( 0.739 0.000 0.565) 0.930 6.610 ( 0.465 0.000 -0.354) 0.585 6.622 ( 1.076 0.000 -0.003) 1.076 6.624 ( 1.207 0.000 0.351) 1.257 6.625 ( 1.162 0.000 0.329) 1.207 6.630 ( 1.306 0.000 0.776) 1.520 6.643 ( -0.350 0.000 1.013) 1.071 6.658 ( -1.164 0.000 0.008) 1.164 6.665 ( 0.552 0.000 0.891) 1.048 6.710 ( -0.556 0.000 1.339) 1.450 6.732 ( 0.438 0.000 0.304) 0.533 6.751 ( 0.295 0.000 -0.870) 0.919 8.167 ( 0.613 0.000 0.461) 0.767 8.193 ( 0.058 0.000 0.232) 0.240 8.218 ( 0.325 0.000 -0.331) 0.464 8.223 ( 0.209 0.000 -0.848) 0.873 8.352 ( 0.306 0.000 0.665) 0.732 8.361 ( -0.067 0.000 0.456) 0.461 8.369 ( -0.239 0.000 0.081) 0.253 8.375 ( -0.260 0.000 0.232) 0.348 8.386 ( 0.203 0.000 0.091) 0.222 8.389 ( 0.547 0.000 -0.083) 0.553 8.396 ( -0.078 0.000 -0.427) 0.434 8.419 ( -0.225 0.000 -0.405) 0.463 9.778 ( 0.472 0.000 0.843) 0.966 9.778 ( 0.376 0.000 0.985) 1.054 9.853 ( -1.324 0.000 -0.924) 1.615 9.855 ( -1.326 0.000 -0.835) 1.567 10.685 ( -0.079 0.000 0.136) 0.157 10.688 ( -0.167 0.000 -0.063) 0.178 10.689 ( -0.054 0.000 -0.077) 0.094 10.693 ( -0.172 0.000 -0.049) 0.179 10.732 ( 0.116 0.000 0.042) 0.123 10.736 ( 0.018 0.000 0.189) 0.190 10.739 ( 0.124 0.000 -0.107) 0.163 10.744 ( -0.016 0.000 0.001) 0.016 11.096 ( 0.128 0.000 0.014) 0.128 11.098 ( 0.150 0.000 0.099) 0.180 11.106 ( -0.107 0.000 -0.108) 0.152 11.109 ( -0.132 0.000 -0.283) 0.313 11.198 ( 0.034 0.000 0.064) 0.072 11.202 ( 0.094 0.000 -0.036) 0.100 11.203 ( -0.065 0.000 0.177) 0.189 11.212 ( -0.131 0.000 -0.051) 0.141 11.364 ( 0.028 0.000 0.323) 0.324 11.367 ( -0.027 0.000 0.153) 0.155 11.381 ( 0.135 0.000 -0.151) 0.202 11.394 ( -0.157 0.000 -0.397) 0.427 11.529 ( 0.180 0.000 0.118) 0.215 11.541 ( 0.066 0.000 0.163) 0.176 11.544 ( -0.190 0.000 0.117) 0.223 11.546 ( -0.049 0.000 -0.319) 0.323 11.873 ( 0.191 0.000 -0.118) 0.224 11.876 ( 0.042 0.000 0.028) 0.050 11.878 ( -0.019 0.000 -0.207) 0.208 11.887 ( -0.161 0.000 -0.233) 0.283 11.894 ( 0.013 0.000 0.304) 0.305 11.895 ( -0.008 0.000 0.268) 0.268 11.913 ( 0.099 0.000 -0.141) 0.172 11.921 ( -0.088 0.000 -0.393) 0.403 12.520 ( 0.044 0.000 0.154) 0.160 12.520 ( 0.065 0.000 0.005) 0.065 12.522 ( -0.017 0.000 -0.051) 0.054 12.525 ( -0.048 0.000 0.025) 0.055 12.690 ( 0.174 0.000 0.222) 0.282 12.699 ( 0.169 0.000 -0.154) 0.229 12.707 ( -0.297 0.000 -0.286) 0.413 12.713 ( -0.164 0.000 -0.332) 0.370 12.817 ( 0.021 0.000 0.187) 0.188 12.818 ( -0.022 0.000 0.141) 0.143 12.822 ( 0.170 0.000 0.038) 0.174 12.836 ( -0.168 0.000 -0.291) 0.336 13.237 ( 0.144 0.000 0.313) 0.344 13.240 ( 0.053 0.000 0.274) 0.279 13.245 ( -0.060 0.000 0.070) 0.092 13.251 ( -0.149 0.000 -0.041) 0.155 13.339 ( 0.203 0.000 0.240) 0.314 13.356 ( -0.203 0.000 0.231) 0.308 13.371 ( 0.122 0.000 -0.523) 0.537 13.386 ( -0.254 0.000 -0.486) 0.548 13.523 ( 0.193 0.000 0.154) 0.247 13.535 ( 0.207 0.000 0.170) 0.268 13.544 ( -0.266 0.000 -0.164) 0.312 13.548 ( -0.081 0.000 -0.633) 0.639 13.578 ( 0.214 0.000 0.432) 0.483 13.578 ( -0.037 0.000 0.287) 0.289 13.584 ( -0.189 0.000 0.828) 0.849 13.616 ( -1.385 0.000 0.683) 1.545 ======================= Grid point 27 (12/27) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 5.489 0.000 15.012) 15.984 0.643 ( 14.662 0.000 9.534) 17.489 0.729 ( -9.701 0.000 9.837) 13.816 0.922 ( -12.843 0.000 5.875) 14.123 1.012 ( 1.618 0.000 -0.117) 1.622 1.042 ( -0.685 0.000 -2.396) 2.492 1.106 ( 13.476 0.000 -1.149) 13.524 1.145 ( 11.062 0.000 0.891) 11.098 1.201 ( 0.863 0.000 -4.643) 4.722 1.248 ( 4.764 0.000 1.115) 4.893 1.279 ( 0.674 0.000 1.627) 1.762 1.386 ( 0.585 0.000 2.224) 2.300 1.391 ( 2.254 0.000 0.670) 2.351 1.406 ( -3.634 0.000 -1.052) 3.783 1.424 ( -1.543 0.000 2.465) 2.908 1.493 ( -1.386 0.000 5.553) 5.723 1.566 ( -2.869 0.000 -0.476) 2.908 1.575 ( -0.452 0.000 0.427) 0.622 1.576 ( 3.948 0.000 0.404) 3.969 1.644 ( -1.150 0.000 0.643) 1.318 1.658 ( 1.208 0.000 -1.963) 2.305 1.698 ( 2.444 0.000 -3.076) 3.929 1.703 ( -1.823 0.000 -2.070) 2.758 1.792 ( -3.168 0.000 -0.702) 3.245 1.933 ( 1.012 0.000 2.815) 2.992 1.978 ( 0.654 0.000 -0.603) 0.889 1.979 ( -2.741 0.000 2.973) 4.044 2.005 ( -1.418 0.000 -0.221) 1.435 2.090 ( 3.914 0.000 4.105) 5.672 2.105 ( 2.076 0.000 2.570) 3.304 2.143 ( -1.834 0.000 4.372) 4.742 2.162 ( -2.595 0.000 5.002) 5.635 2.387 ( 2.258 0.000 -0.348) 2.285 2.460 ( -1.846 0.000 -2.849) 3.395 2.481 ( -6.067 0.000 -0.583) 6.095 2.484 ( -2.183 0.000 -4.008) 4.564 2.730 ( 1.454 0.000 2.860) 3.208 2.749 ( -0.608 0.000 3.070) 3.130 2.807 ( 2.981 0.000 1.495) 3.335 2.877 ( 2.188 0.000 -0.323) 2.211 2.884 ( -4.401 0.000 1.351) 4.604 2.903 ( 1.488 0.000 1.643) 2.216 2.920 ( -1.594 0.000 0.816) 1.791 2.938 ( -1.979 0.000 0.953) 2.196 2.941 ( 0.540 0.000 3.033) 3.080 2.967 ( -2.351 0.000 1.810) 2.968 3.014 ( 0.908 0.000 -2.695) 2.844 3.042 ( -1.904 0.000 -2.514) 3.153 3.381 ( 1.751 0.000 -5.200) 5.487 3.414 ( -1.713 0.000 -5.826) 6.073 3.424 ( 0.923 0.000 -4.984) 5.068 3.454 ( -1.823 0.000 -5.532) 5.825 3.515 ( 4.474 0.000 -0.651) 4.522 3.561 ( 5.131 0.000 -1.281) 5.289 3.592 ( -3.444 0.000 -0.686) 3.511 3.660 ( -4.876 0.000 -2.397) 5.434 3.707 ( 1.185 0.000 0.042) 1.186 3.729 ( -0.821 0.000 1.206) 1.459 3.776 ( -0.273 0.000 -0.378) 0.467 3.788 ( -1.348 0.000 0.644) 1.494 3.969 ( 0.630 0.000 0.703) 0.944 3.969 ( 0.639 0.000 0.715) 0.959 3.991 ( -1.520 0.000 1.025) 1.833 3.991 ( -1.315 0.000 -0.377) 1.368 4.065 ( 0.522 0.000 -0.885) 1.027 4.074 ( -0.564 0.000 0.030) 0.565 4.079 ( 1.835 0.000 -1.307) 2.252 4.117 ( -2.125 0.000 -0.515) 2.187 5.401 ( 3.019 0.000 -0.094) 3.020 5.418 ( 5.454 0.000 -0.741) 5.504 5.462 ( -3.069 0.000 0.099) 3.071 5.511 ( -3.667 0.000 -2.481) 4.427 5.819 ( 0.361 0.000 -0.025) 0.362 5.820 ( 1.851 0.000 -0.031) 1.851 5.838 ( -1.488 0.000 0.328) 1.524 5.864 ( -2.392 0.000 0.098) 2.394 5.949 ( 0.881 0.000 -0.110) 0.887 5.961 ( -0.497 0.000 0.179) 0.529 5.969 ( 1.096 0.000 -0.510) 1.209 5.981 ( -0.099 0.000 -0.275) 0.292 6.596 ( 1.289 0.000 0.390) 1.347 6.620 ( 0.542 0.000 -0.202) 0.579 6.624 ( -1.429 0.000 0.010) 1.429 6.630 ( -0.440 0.000 -0.244) 0.503 6.646 ( 0.770 0.000 0.323) 0.834 6.647 ( 0.626 0.000 0.446) 0.769 6.652 ( 0.825 0.000 0.725) 1.099 6.654 ( 0.590 0.000 0.687) 0.906 6.679 ( 0.840 0.000 1.444) 1.670 6.696 ( -0.878 0.000 1.502) 1.739 6.744 ( 0.678 0.000 -0.380) 0.777 6.753 ( -0.171 0.000 -0.780) 0.798 8.181 ( 0.712 0.000 0.408) 0.821 8.191 ( -0.283 0.000 0.323) 0.430 8.224 ( 0.270 0.000 -0.420) 0.499 8.226 ( 0.058 0.000 -0.616) 0.619 8.360 ( 0.477 0.000 0.516) 0.703 8.362 ( 0.132 0.000 0.255) 0.287 8.365 ( -0.201 0.000 0.149) 0.250 8.369 ( -0.407 0.000 0.376) 0.555 8.391 ( 0.210 0.000 -0.128) 0.246 8.394 ( -0.158 0.000 -0.315) 0.353 8.401 ( 0.611 0.000 -0.167) 0.633 8.411 ( -0.495 0.000 -0.264) 0.561 9.793 ( 1.162 0.000 0.394) 1.227 9.794 ( 1.215 0.000 0.313) 1.255 9.822 ( -1.747 0.000 -0.337) 1.780 9.823 ( -1.754 0.000 -0.334) 1.785 10.684 ( 0.004 0.000 0.073) 0.074 10.685 ( -0.144 0.000 -0.002) 0.144 10.688 ( 0.022 0.000 -0.069) 0.073 10.690 ( -0.155 0.000 -0.061) 0.167 10.735 ( 0.105 0.000 0.092) 0.140 10.736 ( -0.030 0.000 0.148) 0.151 10.741 ( 0.137 0.000 -0.063) 0.151 10.743 ( -0.077 0.000 -0.024) 0.081 11.100 ( 0.189 0.000 -0.009) 0.189 11.101 ( 0.233 0.000 -0.007) 0.234 11.103 ( -0.178 0.000 -0.058) 0.187 11.106 ( -0.223 0.000 -0.152) 0.270 11.199 ( 0.074 0.000 0.095) 0.121 11.201 ( -0.092 0.000 0.138) 0.166 11.205 ( 0.171 0.000 -0.048) 0.177 11.209 ( -0.194 0.000 -0.053) 0.201 11.365 ( 0.077 0.000 0.271) 0.281 11.366 ( -0.081 0.000 0.206) 0.221 11.385 ( 0.232 0.000 -0.218) 0.318 11.390 ( -0.245 0.000 -0.312) 0.397 11.533 ( 0.297 0.000 0.106) 0.316 11.539 ( -0.304 0.000 0.105) 0.321 11.543 ( 0.100 0.000 0.001) 0.100 11.545 ( -0.090 0.000 -0.183) 0.204 11.877 ( 0.057 0.000 -0.047) 0.074 11.877 ( 0.291 0.000 -0.162) 0.333 11.878 ( -0.043 0.000 -0.137) 0.143 11.883 ( -0.274 0.000 -0.215) 0.349 11.894 ( 0.035 0.000 0.319) 0.320 11.895 ( -0.035 0.000 0.299) 0.301 11.916 ( 0.156 0.000 -0.217) 0.267 11.919 ( -0.150 0.000 -0.313) 0.347 12.521 ( 0.065 0.000 0.093) 0.113 12.522 ( -0.046 0.000 0.017) 0.049 12.522 ( 0.099 0.000 0.011) 0.100 12.524 ( -0.089 0.000 0.019) 0.091 12.695 ( 0.292 0.000 0.054) 0.297 12.701 ( -0.331 0.000 -0.136) 0.358 12.703 ( 0.270 0.000 -0.217) 0.346 12.709 ( -0.267 0.000 -0.284) 0.390 12.817 ( 0.021 0.000 0.166) 0.167 12.817 ( -0.017 0.000 0.142) 0.143 12.826 ( 0.273 0.000 -0.064) 0.280 12.831 ( -0.272 0.000 -0.189) 0.331 13.241 ( 0.285 0.000 0.199) 0.347 13.242 ( 0.092 0.000 0.207) 0.226 13.244 ( -0.096 0.000 0.128) 0.160 13.247 ( -0.287 0.000 0.057) 0.293 13.344 ( 0.328 0.000 0.232) 0.402 13.351 ( -0.328 0.000 0.229) 0.400 13.375 ( 0.244 0.000 -0.494) 0.550 13.380 ( -0.323 0.000 -0.476) 0.575 13.528 ( 0.386 0.000 0.128) 0.407 13.537 ( -0.452 0.000 0.029) 0.453 13.540 ( 0.294 0.000 -0.002) 0.294 13.545 ( -0.210 0.000 -0.328) 0.390 13.578 ( 0.031 0.000 0.354) 0.355 13.580 ( -0.176 0.000 0.574) 0.600 13.585 ( 0.494 0.000 0.342) 0.601 13.597 ( -0.764 0.000 0.486) 0.905 ======================= Grid point 30 (13/27) ======================= q-point: ( 0.00 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( 0.000 12.880 7.809) 15.062 0.387 ( 0.000 11.766 10.294) 15.634 0.696 ( 0.000 14.540 12.914) 19.447 0.841 ( 0.000 -5.593 -1.022) 5.685 0.881 ( 0.000 -7.506 6.496) 9.926 0.918 ( 0.000 0.790 2.937) 3.041 1.031 ( 0.000 -1.096 -1.761) 2.075 1.100 ( 0.000 3.727 2.689) 4.596 1.112 ( 0.000 0.125 -7.675) 7.676 1.269 ( 0.000 -5.772 -3.397) 6.697 1.313 ( 0.000 -3.899 0.355) 3.915 1.317 ( 0.000 2.008 5.445) 5.803 1.356 ( 0.000 -0.707 6.752) 6.789 1.396 ( 0.000 -3.912 1.631) 4.238 1.442 ( 0.000 -1.809 1.802) 2.553 1.469 ( 0.000 0.618 0.862) 1.061 1.509 ( 0.000 2.042 3.787) 4.302 1.539 ( 0.000 2.457 1.125) 2.702 1.561 ( 0.000 2.165 -0.127) 2.169 1.593 ( 0.000 -2.664 2.140) 3.417 1.627 ( 0.000 -5.078 4.791) 6.982 1.720 ( 0.000 -4.769 -2.987) 5.627 1.735 ( 0.000 -1.392 0.625) 1.526 1.828 ( 0.000 -1.728 -0.558) 1.816 1.973 ( 0.000 0.820 -1.084) 1.359 1.975 ( 0.000 2.013 0.987) 2.242 1.999 ( 0.000 -0.435 0.521) 0.679 2.000 ( 0.000 0.690 -0.997) 1.213 2.048 ( 0.000 0.382 4.669) 4.685 2.067 ( 0.000 1.912 -0.106) 1.915 2.135 ( 0.000 -2.244 2.466) 3.335 2.176 ( 0.000 -1.940 1.620) 2.528 2.434 ( 0.000 1.886 1.940) 2.706 2.460 ( 0.000 0.606 0.774) 0.983 2.567 ( 0.000 -2.807 -0.858) 2.935 2.598 ( 0.000 -4.967 -0.612) 5.005 2.667 ( 0.000 0.578 1.901) 1.987 2.738 ( 0.000 -1.335 1.963) 2.374 2.799 ( 0.000 2.650 1.492) 3.041 2.876 ( 0.000 1.145 1.093) 1.583 2.899 ( 0.000 0.707 1.335) 1.511 2.931 ( 0.000 -1.150 2.931) 3.148 2.990 ( 0.000 1.868 1.286) 2.267 2.992 ( 0.000 1.940 -0.238) 1.954 2.995 ( 0.000 -0.771 1.140) 1.377 3.006 ( 0.000 0.806 -1.008) 1.291 3.104 ( 0.000 1.415 -2.720) 3.066 3.108 ( 0.000 2.703 -2.240) 3.511 3.340 ( 0.000 0.493 -3.688) 3.721 3.390 ( 0.000 -1.562 -0.332) 1.597 3.442 ( 0.000 2.383 -2.408) 3.388 3.472 ( 0.000 0.976 -4.377) 4.485 3.476 ( 0.000 -0.135 -5.366) 5.368 3.527 ( 0.000 -0.722 -0.893) 1.148 3.568 ( 0.000 -2.656 -0.777) 2.767 3.661 ( 0.000 -2.546 -3.080) 3.996 3.732 ( 0.000 0.923 -0.323) 0.978 3.792 ( 0.000 2.753 -1.485) 3.128 3.796 ( 0.000 0.117 -3.759) 3.761 3.852 ( 0.000 1.460 -3.752) 4.026 3.993 ( 0.000 1.263 -0.422) 1.331 3.999 ( 0.000 -0.031 -1.130) 1.131 4.004 ( 0.000 0.843 0.004) 0.843 4.026 ( 0.000 -0.374 -1.359) 1.409 4.039 ( 0.000 0.545 -0.757) 0.933 4.079 ( 0.000 1.710 -1.022) 1.992 4.085 ( 0.000 -1.331 2.285) 2.645 4.158 ( 0.000 -1.472 1.101) 1.838 5.305 ( 0.000 2.056 0.691) 2.169 5.360 ( 0.000 2.360 -0.649) 2.448 5.447 ( 0.000 -4.563 0.542) 4.595 5.490 ( 0.000 -3.599 -0.405) 3.621 5.832 ( 0.000 2.804 0.444) 2.839 5.872 ( 0.000 2.621 -0.280) 2.636 5.894 ( 0.000 0.656 0.170) 0.678 5.910 ( 0.000 -0.573 -0.456) 0.732 5.912 ( 0.000 -0.795 -0.287) 0.846 5.916 ( 0.000 1.392 -0.026) 1.393 5.960 ( 0.000 -0.768 0.454) 0.892 5.974 ( 0.000 -1.855 0.155) 1.861 6.582 ( 0.000 1.408 0.654) 1.553 6.597 ( 0.000 -0.385 0.219) 0.443 6.601 ( 0.000 -0.528 0.924) 1.064 6.619 ( 0.000 0.193 0.325) 0.378 6.620 ( 0.000 0.354 -0.044) 0.357 6.622 ( 0.000 1.145 -0.129) 1.153 6.647 ( 0.000 -1.277 0.226) 1.297 6.656 ( 0.000 0.840 1.639) 1.841 6.667 ( 0.000 -0.693 -0.234) 0.732 6.704 ( 0.000 -1.582 1.312) 2.055 6.729 ( 0.000 0.444 0.201) 0.487 6.742 ( 0.000 -0.387 -0.697) 0.797 8.168 ( 0.000 0.777 0.395) 0.872 8.193 ( 0.000 0.098 0.092) 0.134 8.209 ( 0.000 -0.500 -0.213) 0.543 8.216 ( 0.000 -0.440 -0.764) 0.881 8.349 ( 0.000 0.015 0.623) 0.623 8.357 ( 0.000 -0.432 0.461) 0.631 8.373 ( 0.000 0.082 -0.198) 0.214 8.378 ( 0.000 -0.219 -0.150) 0.265 8.383 ( 0.000 0.258 0.244) 0.355 8.386 ( 0.000 0.106 0.339) 0.356 8.402 ( 0.000 0.423 -0.416) 0.593 8.417 ( 0.000 -0.287 -0.427) 0.514 9.774 ( 0.000 0.007 1.066) 1.066 9.775 ( 0.000 -0.063 1.184) 1.186 9.867 ( 0.000 0.029 -1.113) 1.113 9.868 ( 0.000 -0.020 -1.036) 1.037 10.686 ( 0.000 0.029 0.140) 0.143 10.688 ( 0.000 -0.091 -0.013) 0.092 10.692 ( 0.000 0.109 -0.114) 0.158 10.695 ( 0.000 -0.046 -0.063) 0.078 10.732 ( 0.000 0.111 0.039) 0.117 10.735 ( 0.000 -0.043 0.169) 0.174 10.738 ( 0.000 0.068 -0.111) 0.130 10.743 ( 0.000 -0.142 -0.005) 0.143 11.095 ( 0.000 0.020 0.035) 0.040 11.096 ( 0.000 -0.012 0.111) 0.111 11.108 ( 0.000 0.062 -0.162) 0.173 11.110 ( 0.000 -0.054 -0.308) 0.313 11.196 ( 0.000 -0.046 0.136) 0.143 11.201 ( 0.000 -0.207 0.213) 0.297 11.205 ( 0.000 0.295 -0.087) 0.307 11.213 ( 0.000 -0.069 -0.080) 0.106 11.364 ( 0.000 0.050 0.333) 0.337 11.367 ( 0.000 -0.072 0.217) 0.229 11.383 ( 0.000 0.269 -0.176) 0.322 11.393 ( 0.000 -0.210 -0.388) 0.442 11.529 ( 0.000 0.207 0.127) 0.243 11.539 ( 0.000 -0.210 0.186) 0.280 11.546 ( 0.000 0.003 0.041) 0.041 11.546 ( 0.000 -0.005 -0.306) 0.306 11.871 ( 0.000 0.067 -0.058) 0.088 11.875 ( 0.000 -0.076 0.045) 0.089 11.880 ( 0.000 0.196 -0.252) 0.319 11.888 ( 0.000 -0.126 -0.275) 0.303 11.896 ( 0.000 0.307 0.241) 0.390 11.897 ( 0.000 0.186 0.218) 0.287 11.911 ( 0.000 -0.155 -0.083) 0.176 11.918 ( 0.000 -0.389 -0.330) 0.510 12.519 ( 0.000 -0.013 0.164) 0.164 12.519 ( 0.000 -0.038 0.043) 0.058 12.524 ( 0.000 0.104 -0.073) 0.128 12.526 ( 0.000 0.006 -0.023) 0.024 12.689 ( 0.000 0.082 0.255) 0.268 12.696 ( 0.000 -0.205 -0.024) 0.206 12.711 ( 0.000 0.083 -0.372) 0.381 12.714 ( 0.000 -0.038 -0.364) 0.366 12.816 ( 0.000 -0.018 0.190) 0.191 12.817 ( 0.000 -0.076 0.158) 0.175 12.823 ( 0.000 0.292 -0.060) 0.298 12.835 ( 0.000 -0.252 -0.302) 0.393 13.236 ( 0.000 0.051 0.356) 0.360 13.239 ( 0.000 -0.087 0.313) 0.325 13.247 ( 0.000 0.098 0.039) 0.106 13.251 ( 0.000 -0.095 -0.012) 0.096 13.340 ( 0.000 0.305 0.268) 0.406 13.354 ( 0.000 -0.364 0.265) 0.450 13.388 ( 0.000 0.985 -1.542) 1.830 13.392 ( 0.000 0.272 -0.656) 0.710 13.522 ( 0.000 0.097 0.168) 0.194 13.530 ( 0.000 -0.298 0.231) 0.377 13.550 ( 0.000 0.254 -0.482) 0.545 13.552 ( 0.000 0.197 -0.970) 0.990 13.576 ( 0.000 0.116 0.521) 0.534 13.584 ( 0.000 -0.187 0.782) 0.804 13.586 ( 0.000 0.598 0.386) 0.712 13.621 ( 0.000 -1.404 0.406) 1.461 ======================= Grid point 31 (14/27) ======================= q-point: ( 0.20 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( 1.046 0.118 14.535) 14.573 0.588 ( 2.638 6.221 13.500) 15.097 0.784 ( 12.934 2.726 -0.574) 13.231 0.889 ( 1.336 -3.731 5.285) 6.606 0.938 ( 2.802 -4.914 3.140) 6.470 0.974 ( -0.375 -0.600 2.848) 2.934 1.007 ( 2.340 2.784 1.476) 3.925 1.026 ( -1.025 -2.226 -1.802) 3.042 1.128 ( -6.264 -4.920 2.720) 8.417 1.218 ( 4.918 1.588 -2.007) 5.544 1.286 ( -2.630 0.385 3.646) 4.512 1.303 ( 1.567 -1.857 -2.192) 3.272 1.357 ( 1.151 1.325 5.022) 5.320 1.451 ( 2.597 -0.088 0.689) 2.688 1.475 ( 0.909 2.959 -0.440) 3.127 1.506 ( 0.240 -2.344 0.580) 2.426 1.528 ( 6.142 -1.490 0.847) 6.377 1.549 ( -0.576 2.668 0.824) 2.851 1.596 ( -0.326 -1.201 2.568) 2.854 1.616 ( 1.639 1.174 2.505) 3.216 1.639 ( 3.338 -0.406 0.257) 3.373 1.710 ( -0.633 -2.776 -1.378) 3.163 1.727 ( -0.684 -1.395 0.605) 1.667 1.810 ( -1.398 -1.633 -0.817) 2.300 1.960 ( -0.750 1.747 0.950) 2.125 1.980 ( 0.438 -0.088 0.578) 0.730 2.001 ( -1.115 0.767 -0.060) 1.355 2.021 ( 2.113 0.107 -0.490) 2.172 2.041 ( 0.484 0.437 5.274) 5.314 2.074 ( 0.711 1.252 -0.079) 1.442 2.132 ( -0.694 -3.183 4.035) 5.186 2.177 ( -0.101 -0.897 2.843) 2.983 2.411 ( -1.720 1.641 0.766) 2.498 2.477 ( 0.752 -0.937 -1.188) 1.690 2.542 ( -4.883 -2.817 -0.803) 5.694 2.546 ( -2.693 -2.030 -0.841) 3.476 2.683 ( 1.350 0.149 1.885) 2.324 2.736 ( -0.294 -1.486 2.137) 2.619 2.799 ( 0.188 2.231 1.396) 2.638 2.874 ( -0.168 1.128 -0.881) 1.442 2.886 ( -0.395 0.275 2.143) 2.197 2.922 ( -1.420 -1.669 2.371) 3.228 2.966 ( -1.882 0.322 1.255) 2.285 2.978 ( -0.954 1.891 1.692) 2.711 2.991 ( -0.652 2.313 0.815) 2.538 3.002 ( -0.278 -0.092 -1.372) 1.403 3.071 ( -3.266 3.065 -1.173) 4.630 3.087 ( -1.833 0.963 -2.432) 3.194 3.351 ( 1.172 0.188 -4.248) 4.410 3.385 ( 0.112 -1.945 -2.225) 2.958 3.448 ( -1.176 0.056 -6.506) 6.612 3.464 ( -0.048 -0.008 -4.728) 4.729 3.498 ( 1.485 2.653 -1.417) 3.354 3.506 ( 1.977 3.009 -1.830) 4.039 3.637 ( 2.682 -2.253 0.218) 3.510 3.667 ( 0.701 -2.026 -2.222) 3.087 3.715 ( -1.662 -0.943 -0.409) 1.955 3.759 ( -2.579 1.321 -1.989) 3.514 3.771 ( -2.286 -0.426 -2.231) 3.222 3.836 ( -1.720 1.564 -0.935) 2.506 3.973 ( -1.611 0.464 0.380) 1.718 3.986 ( -0.338 0.655 -0.085) 0.742 4.010 ( -0.882 0.111 -0.500) 1.020 4.028 ( -0.482 0.615 0.062) 0.784 4.039 ( -0.150 0.031 -0.397) 0.425 4.061 ( 0.947 0.376 -1.367) 1.705 4.091 ( -0.390 0.152 0.928) 1.018 4.142 ( -1.430 -1.398 0.661) 2.106 5.337 ( 3.237 1.580 0.435) 3.629 5.372 ( 1.259 1.939 -0.440) 2.353 5.461 ( 0.314 -4.456 -0.102) 4.468 5.491 ( 0.088 -3.902 -1.189) 4.081 5.825 ( -0.520 1.957 0.116) 2.028 5.846 ( -1.372 1.750 -0.267) 2.239 5.867 ( -1.841 -0.162 0.533) 1.923 5.906 ( -1.184 0.642 0.198) 1.361 5.932 ( 1.325 0.030 -0.404) 1.386 5.939 ( 1.683 0.301 -0.417) 1.760 5.968 ( 0.299 -0.569 0.244) 0.688 5.972 ( 0.349 -0.576 -0.146) 0.689 6.587 ( 0.507 1.167 0.559) 1.390 6.609 ( 0.961 -0.295 0.088) 1.009 6.614 ( 1.177 -0.539 0.697) 1.471 6.625 ( 0.398 0.646 0.075) 0.763 6.633 ( 0.594 0.053 -0.002) 0.596 6.634 ( 1.304 0.400 0.008) 1.364 6.642 ( 0.185 -0.210 0.610) 0.671 6.657 ( -0.588 -0.442 0.317) 0.801 6.665 ( 0.529 0.455 1.118) 1.318 6.703 ( -0.219 -1.015 1.260) 1.632 6.728 ( 0.030 -0.120 0.143) 0.189 6.743 ( 0.037 -0.738 -0.668) 0.996 8.174 ( 0.562 0.728 0.378) 0.994 8.195 ( 0.122 0.197 0.127) 0.264 8.212 ( 0.319 -0.540 -0.221) 0.665 8.218 ( 0.195 -0.457 -0.669) 0.834 8.351 ( 0.181 -0.122 0.443) 0.494 8.358 ( 0.129 -0.205 0.431) 0.495 8.370 ( -0.168 0.098 -0.022) 0.196 8.379 ( -0.259 0.245 0.352) 0.501 8.384 ( 0.382 -0.159 -0.220) 0.468 8.391 ( 0.299 0.090 0.077) 0.322 8.402 ( -0.032 0.435 -0.344) 0.556 8.416 ( -0.175 -0.256 -0.360) 0.475 9.777 ( 0.405 -0.048 0.887) 0.976 9.779 ( 0.473 0.023 0.942) 1.055 9.853 ( -1.357 -0.020 -0.909) 1.633 9.855 ( -1.290 0.027 -0.848) 1.544 10.685 ( -0.090 0.013 0.104) 0.138 10.687 ( -0.097 -0.075 -0.003) 0.123 10.690 ( -0.119 0.100 -0.095) 0.182 10.693 ( -0.158 -0.029 -0.061) 0.172 10.733 ( 0.094 0.088 0.057) 0.141 10.736 ( 0.026 -0.034 0.154) 0.160 10.739 ( 0.110 0.055 -0.085) 0.149 10.743 ( 0.009 -0.115 -0.010) 0.116 11.096 ( 0.124 0.012 0.029) 0.128 11.098 ( 0.149 -0.008 0.077) 0.168 11.106 ( -0.118 0.050 -0.141) 0.190 11.109 ( -0.125 -0.044 -0.253) 0.286 11.197 ( 0.037 -0.059 0.135) 0.152 11.200 ( -0.055 -0.188 0.195) 0.277 11.206 ( 0.054 0.265 -0.080) 0.282 11.212 ( -0.089 -0.029 -0.083) 0.125 11.364 ( 0.031 0.054 0.314) 0.320 11.367 ( -0.007 -0.065 0.210) 0.220 11.383 ( 0.084 0.219 -0.190) 0.302 11.392 ( -0.118 -0.168 -0.359) 0.414 11.530 ( 0.158 0.183 0.111) 0.266 11.539 ( 0.075 -0.191 0.141) 0.249 11.544 ( -0.170 0.004 -0.005) 0.170 11.546 ( -0.068 -0.008 -0.220) 0.231 11.873 ( 0.163 0.038 -0.073) 0.183 11.875 ( 0.063 -0.052 0.020) 0.085 11.880 ( -0.031 0.179 -0.227) 0.291 11.887 ( -0.143 -0.095 -0.255) 0.307 11.896 ( 0.012 0.296 0.239) 0.380 11.897 ( -0.001 0.191 0.220) 0.291 11.911 ( 0.075 -0.184 -0.106) 0.225 11.918 ( -0.073 -0.372 -0.306) 0.487 12.519 ( 0.034 -0.029 0.113) 0.121 12.520 ( 0.060 -0.029 0.077) 0.102 12.523 ( -0.021 0.091 -0.053) 0.107 12.526 ( -0.056 0.013 -0.001) 0.058 12.691 ( 0.158 0.065 0.190) 0.255 12.697 ( 0.113 -0.212 -0.039) 0.243 12.709 ( -0.190 0.146 -0.337) 0.414 12.713 ( -0.150 -0.021 -0.339) 0.372 12.817 ( 0.033 -0.008 0.181) 0.184 12.817 ( 0.034 -0.044 0.145) 0.155 12.824 ( 0.075 0.215 -0.050) 0.233 12.834 ( -0.139 -0.221 -0.263) 0.370 13.237 ( 0.124 0.030 0.308) 0.334 13.240 ( 0.092 -0.046 0.290) 0.308 13.246 ( -0.092 0.062 0.049) 0.121 13.250 ( -0.118 -0.068 0.005) 0.136 13.341 ( 0.151 0.251 0.259) 0.391 13.353 ( -0.127 -0.289 0.256) 0.407 13.383 ( -0.318 0.804 -1.011) 1.331 13.389 ( -0.294 0.216 -0.612) 0.712 13.524 ( 0.195 0.100 0.159) 0.271 13.531 ( 0.158 -0.302 0.193) 0.392 13.548 ( -0.197 0.232 -0.391) 0.495 13.551 ( -0.140 0.219 -0.715) 0.761 13.576 ( 0.062 0.040 0.465) 0.471 13.582 ( -0.163 -0.145 0.734) 0.765 13.585 ( -0.043 0.460 0.354) 0.582 13.609 ( -0.874 -0.688 0.629) 1.277 ======================= Grid point 32 (15/27) ======================= q-point: ( 0.40 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 13.437 -13.925 11.058) 22.288 0.616 ( -0.005 -3.997 9.289) 10.113 0.731 ( -8.866 -2.264 6.150) 11.025 0.791 ( -9.040 -7.004 5.553) 12.713 0.977 ( 1.576 -3.888 2.340) 4.804 1.003 ( -0.865 -3.208 0.010) 3.322 1.094 ( 5.499 -2.412 -0.667) 6.042 1.121 ( 5.680 -4.313 -1.800) 7.355 1.183 ( 5.933 1.909 -1.282) 6.363 1.249 ( 0.018 -0.868 3.561) 3.666 1.283 ( 1.640 0.456 3.768) 4.134 1.338 ( 0.405 -1.639 1.017) 1.971 1.415 ( 3.918 4.551 0.995) 6.087 1.457 ( -2.452 1.458 2.180) 3.590 1.486 ( 1.237 3.880 0.215) 4.078 1.523 ( 1.849 -0.870 -0.337) 2.071 1.569 ( 2.012 1.595 -0.514) 2.618 1.599 ( 1.272 2.126 -0.085) 2.479 1.613 ( -0.796 2.437 1.334) 2.890 1.621 ( 1.205 0.227 -1.351) 1.824 1.663 ( -0.845 -0.816 -1.421) 1.844 1.700 ( -3.131 2.254 1.069) 4.003 1.722 ( 3.674 1.088 -2.829) 4.763 1.790 ( -1.308 -1.239 -0.320) 1.830 1.952 ( -0.048 1.787 2.486) 3.062 1.970 ( -1.697 0.326 1.940) 2.598 1.997 ( 1.624 1.532 -0.034) 2.233 2.032 ( -1.356 1.682 0.780) 2.297 2.073 ( 2.428 -1.301 4.204) 5.026 2.104 ( 1.461 -0.570 4.014) 4.310 2.116 ( -0.125 -2.804 3.522) 4.504 2.160 ( -2.146 -0.057 3.837) 4.397 2.397 ( 1.333 1.070 -0.478) 1.775 2.452 ( -2.623 -0.900 -1.971) 3.402 2.466 ( -2.337 -1.035 -1.472) 2.949 2.475 ( -3.627 -0.751 -1.773) 4.106 2.708 ( 1.082 -1.244 2.531) 3.020 2.725 ( -0.777 -1.810 2.611) 3.271 2.817 ( 1.894 1.065 1.087) 2.430 2.869 ( -2.983 -1.337 1.626) 3.651 2.887 ( 0.739 0.531 -0.977) 1.335 2.891 ( 0.478 -0.625 0.426) 0.894 2.942 ( -0.163 1.658 1.043) 1.966 2.965 ( -1.447 2.048 2.322) 3.418 2.975 ( 0.245 2.523 1.259) 2.830 3.000 ( -1.286 0.582 -1.092) 1.785 3.012 ( -0.665 1.654 -0.538) 1.862 3.042 ( -2.437 -0.016 -1.903) 3.092 3.380 ( 1.657 -0.004 -5.373) 5.622 3.398 ( 0.628 -1.165 -5.084) 5.253 3.423 ( -0.826 0.044 -5.917) 5.974 3.441 ( -1.696 -0.940 -5.588) 5.915 3.540 ( 3.055 1.723 -1.014) 3.651 3.581 ( 3.575 2.456 -1.273) 4.520 3.618 ( -2.574 1.664 -0.845) 3.180 3.673 ( -3.116 1.199 -1.844) 3.815 3.699 ( 1.503 -0.714 -0.408) 1.714 3.725 ( -0.346 -1.680 0.381) 1.757 3.745 ( 0.275 -1.893 0.608) 2.007 3.788 ( -3.085 0.013 1.050) 3.259 3.953 ( -0.164 -0.383 1.029) 1.110 3.968 ( -1.454 -0.998 0.840) 1.953 3.996 ( 0.253 0.925 0.500) 1.081 4.010 ( -1.020 1.229 0.507) 1.676 4.054 ( 1.026 -0.689 -1.111) 1.662 4.073 ( -0.773 -0.276 -0.795) 1.143 4.089 ( 1.126 0.635 -0.856) 1.551 4.114 ( -1.364 -0.274 -0.529) 1.488 5.406 ( 2.166 0.636 -0.090) 2.259 5.413 ( 4.058 -0.292 -0.398) 4.088 5.446 ( -1.644 -1.536 0.096) 2.252 5.477 ( -2.072 -3.062 -1.358) 3.939 5.821 ( 0.120 0.219 0.138) 0.285 5.835 ( -1.314 -0.207 0.477) 1.414 5.839 ( 0.863 1.633 -0.138) 1.852 5.872 ( -2.124 0.658 0.077) 2.225 5.954 ( 0.831 0.284 -0.280) 0.921 5.960 ( 0.345 0.206 -0.092) 0.412 5.973 ( 0.406 0.213 -0.378) 0.595 5.979 ( 0.022 -0.311 -0.261) 0.406 6.601 ( 0.939 0.607 0.333) 1.166 6.619 ( -0.503 -0.166 0.007) 0.529 6.624 ( 0.070 0.126 -0.202) 0.248 6.630 ( -0.150 -0.390 -0.023) 0.419 6.639 ( 0.753 -0.129 0.716) 1.047 6.644 ( 0.100 0.056 0.618) 0.629 6.661 ( 0.889 0.515 0.205) 1.048 6.663 ( 0.709 0.498 0.402) 0.955 6.678 ( 0.784 0.194 1.306) 1.535 6.693 ( -0.717 -0.170 1.339) 1.529 6.734 ( 0.500 -1.006 -0.285) 1.160 6.742 ( -0.265 -1.138 -0.598) 1.312 8.187 ( 0.629 0.585 0.320) 0.917 8.195 ( -0.197 0.398 0.221) 0.496 8.218 ( 0.294 -0.560 -0.287) 0.695 8.221 ( 0.026 -0.506 -0.461) 0.685 8.356 ( 0.263 -0.252 0.205) 0.418 8.360 ( -0.084 -0.228 0.187) 0.306 8.369 ( 0.134 0.304 0.328) 0.466 8.374 ( -0.294 0.299 0.406) 0.584 8.390 ( 0.303 -0.015 -0.272) 0.408 8.394 ( -0.033 0.022 -0.300) 0.303 8.403 ( 0.299 0.259 -0.138) 0.419 8.411 ( -0.368 -0.074 -0.232) 0.441 9.792 ( 1.171 -0.060 0.332) 1.218 9.795 ( 1.207 0.054 0.377) 1.266 9.821 ( -1.760 -0.045 -0.363) 1.798 9.824 ( -1.736 0.057 -0.307) 1.764 10.683 ( -0.009 -0.008 0.047) 0.049 10.685 ( -0.112 -0.036 0.006) 0.118 10.689 ( -0.017 0.051 -0.059) 0.080 10.690 ( -0.134 0.006 -0.054) 0.144 10.735 ( 0.079 0.039 0.093) 0.128 10.736 ( -0.010 -0.006 0.129) 0.129 10.741 ( 0.110 0.013 -0.051) 0.122 10.743 ( -0.043 -0.051 -0.025) 0.072 11.100 ( 0.193 0.012 -0.015) 0.194 11.101 ( 0.226 -0.013 -0.007) 0.226 11.103 ( -0.187 0.026 -0.084) 0.207 11.106 ( -0.214 -0.026 -0.131) 0.252 11.198 ( 0.066 -0.097 0.141) 0.183 11.199 ( -0.074 -0.145 0.164) 0.231 11.207 ( 0.103 0.182 -0.076) 0.222 11.210 ( -0.130 0.069 -0.079) 0.167 11.365 ( 0.060 0.033 0.269) 0.278 11.366 ( -0.048 -0.015 0.227) 0.233 11.386 ( 0.155 0.091 -0.226) 0.288 11.389 ( -0.178 -0.057 -0.291) 0.346 11.535 ( 0.262 0.122 0.073) 0.298 11.540 ( -0.233 0.021 0.041) 0.238 11.542 ( 0.093 -0.104 0.003) 0.139 11.544 ( -0.123 -0.063 -0.136) 0.194 11.877 ( 0.119 -0.024 -0.079) 0.145 11.877 ( 0.105 -0.008 -0.073) 0.128 11.880 ( 0.040 0.136 -0.175) 0.225 11.883 ( -0.231 -0.016 -0.205) 0.309 11.897 ( 0.018 0.264 0.236) 0.354 11.897 ( -0.014 0.222 0.230) 0.320 11.913 ( 0.122 -0.252 -0.167) 0.326 11.916 ( -0.121 -0.323 -0.243) 0.422 12.520 ( 0.060 -0.038 0.076) 0.104 12.521 ( 0.009 -0.042 0.064) 0.077 12.523 ( 0.022 0.067 -0.002) 0.070 12.524 ( -0.072 0.032 0.014) 0.080 12.695 ( 0.236 0.001 0.044) 0.240 12.698 ( -0.043 -0.175 -0.057) 0.189 12.706 ( 0.003 0.161 -0.273) 0.317 12.709 ( -0.225 0.022 -0.285) 0.364 12.817 ( 0.035 0.019 0.154) 0.159 12.818 ( -0.001 0.018 0.132) 0.133 12.826 ( 0.186 0.028 -0.081) 0.205 12.830 ( -0.214 -0.128 -0.171) 0.303 13.240 ( 0.191 -0.053 0.183) 0.269 13.243 ( 0.132 0.022 0.218) 0.256 13.244 ( -0.106 0.000 0.098) 0.145 13.247 ( -0.218 0.021 0.105) 0.243 13.345 ( 0.235 0.103 0.244) 0.354 13.350 ( -0.218 -0.103 0.243) 0.342 13.380 ( 0.010 0.404 -0.626) 0.745 13.383 ( -0.278 0.197 -0.558) 0.654 13.529 ( 0.324 0.051 0.119) 0.349 13.533 ( -0.048 -0.207 0.085) 0.229 13.544 ( -0.046 0.229 -0.146) 0.276 13.547 ( -0.240 0.131 -0.334) 0.432 13.578 ( 0.069 -0.010 0.399) 0.405 13.580 ( -0.121 -0.065 0.545) 0.562 13.586 ( 0.268 0.157 0.316) 0.444 13.595 ( -0.591 -0.184 0.426) 0.751 ======================= Grid point 35 (16/27) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 0.000 -0.755 5.713) 5.763 0.594 ( 0.000 0.755 5.713) 5.763 0.677 ( 0.000 -2.198 6.099) 6.483 0.677 ( 0.000 2.198 6.099) 6.483 0.979 ( 0.000 -4.003 -2.197) 4.566 0.979 ( 0.000 4.003 -2.197) 4.566 1.043 ( 0.000 -15.655 2.402) 15.838 1.043 ( 0.000 15.655 2.402) 15.838 1.149 ( 0.000 -3.217 -0.402) 3.242 1.149 ( 0.000 3.217 -0.402) 3.242 1.286 ( 0.000 -3.743 1.522) 4.040 1.286 ( 0.000 3.743 1.522) 4.040 1.361 ( 0.000 -0.604 3.023) 3.082 1.361 ( 0.000 0.604 3.023) 3.082 1.442 ( 0.000 -2.192 1.144) 2.473 1.442 ( 0.000 2.192 1.144) 2.473 1.550 ( 0.000 -1.201 3.849) 4.032 1.550 ( 0.000 1.201 3.849) 4.032 1.568 ( 0.000 -1.638 2.743) 3.195 1.568 ( 0.000 1.638 2.743) 3.195 1.630 ( 0.000 -3.890 -1.231) 4.081 1.630 ( 0.000 3.890 -1.231) 4.081 1.768 ( 0.000 -3.957 0.255) 3.966 1.768 ( 0.000 3.957 0.255) 3.966 1.987 ( 0.000 -0.488 1.150) 1.249 1.987 ( 0.000 0.488 1.150) 1.249 2.002 ( 0.000 -0.314 0.389) 0.500 2.002 ( 0.000 0.314 0.389) 0.500 2.082 ( 0.000 -2.569 2.193) 3.378 2.082 ( 0.000 2.569 2.193) 3.378 2.125 ( 0.000 -3.069 1.632) 3.476 2.125 ( 0.000 3.069 1.632) 3.476 2.470 ( 0.000 -0.981 0.994) 1.397 2.470 ( 0.000 0.981 0.994) 1.397 2.533 ( 0.000 -0.860 -0.742) 1.136 2.533 ( 0.000 0.860 -0.742) 1.136 2.701 ( 0.000 -2.411 1.114) 2.656 2.701 ( 0.000 2.411 1.114) 2.656 2.861 ( 0.000 -3.621 0.337) 3.637 2.861 ( 0.000 3.621 0.337) 3.637 2.906 ( 0.000 -1.512 2.867) 3.241 2.906 ( 0.000 1.512 2.867) 3.241 2.995 ( 0.000 -0.765 -0.228) 0.798 2.995 ( 0.000 0.765 -0.228) 0.798 3.020 ( 0.000 -0.292 0.272) 0.400 3.020 ( 0.000 0.292 0.272) 0.400 3.124 ( 0.000 -0.449 -2.118) 2.165 3.124 ( 0.000 0.449 -2.118) 2.165 3.357 ( 0.000 -1.486 -2.155) 2.617 3.357 ( 0.000 1.486 -2.155) 2.617 3.471 ( 0.000 -0.484 -6.487) 6.505 3.471 ( 0.000 0.484 -6.487) 6.505 3.509 ( 0.000 -3.492 0.011) 3.492 3.509 ( 0.000 3.492 0.011) 3.492 3.590 ( 0.000 -4.915 -2.631) 5.574 3.590 ( 0.000 4.915 -2.631) 5.574 3.767 ( 0.000 -2.332 -1.315) 2.677 3.767 ( 0.000 2.332 -1.315) 2.677 3.840 ( 0.000 -1.999 -2.873) 3.500 3.840 ( 0.000 1.999 -2.873) 3.500 4.000 ( 0.000 -0.010 -0.752) 0.752 4.000 ( 0.000 0.010 -0.752) 0.752 4.017 ( 0.000 -0.359 -0.413) 0.547 4.017 ( 0.000 0.359 -0.413) 0.547 4.059 ( 0.000 -1.311 0.696) 1.484 4.059 ( 0.000 1.311 0.696) 1.484 4.121 ( 0.000 -2.538 0.554) 2.598 4.121 ( 0.000 2.538 0.554) 2.598 5.363 ( 0.000 -4.324 0.694) 4.379 5.363 ( 0.000 4.324 0.694) 4.379 5.418 ( 0.000 -3.953 -0.560) 3.993 5.418 ( 0.000 3.953 -0.560) 3.993 5.881 ( 0.000 -2.246 0.163) 2.252 5.881 ( 0.000 2.246 0.163) 2.252 5.901 ( 0.000 -0.702 -0.559) 0.897 5.901 ( 0.000 0.702 -0.559) 0.897 5.927 ( 0.000 -2.573 0.564) 2.634 5.927 ( 0.000 2.573 0.564) 2.634 5.944 ( 0.000 -1.548 -0.008) 1.548 5.944 ( 0.000 1.548 -0.008) 1.548 6.594 ( 0.000 -0.118 0.697) 0.707 6.594 ( 0.000 0.118 0.697) 0.707 6.613 ( 0.000 -1.598 0.321) 1.630 6.613 ( 0.000 1.598 0.321) 1.630 6.624 ( 0.000 -0.349 0.170) 0.388 6.624 ( 0.000 0.349 0.170) 0.388 6.647 ( 0.000 -1.402 -0.165) 1.412 6.647 ( 0.000 1.402 -0.165) 1.412 6.676 ( 0.000 -1.417 1.369) 1.970 6.676 ( 0.000 1.417 1.369) 1.970 6.736 ( 0.000 -0.329 -0.265) 0.422 6.736 ( 0.000 0.329 -0.265) 0.422 8.185 ( 0.000 -0.960 0.179) 0.976 8.185 ( 0.000 0.960 0.179) 0.976 8.208 ( 0.000 -0.417 -0.381) 0.564 8.208 ( 0.000 0.417 -0.381) 0.564 8.351 ( 0.000 -0.176 0.463) 0.495 8.351 ( 0.000 0.176 0.463) 0.495 8.375 ( 0.000 -0.099 -0.305) 0.320 8.375 ( 0.000 0.099 -0.305) 0.320 8.386 ( 0.000 -0.080 0.351) 0.360 8.386 ( 0.000 0.080 0.351) 0.360 8.410 ( 0.000 -0.468 -0.347) 0.583 8.410 ( 0.000 0.468 -0.347) 0.583 9.774 ( 0.000 -0.013 1.124) 1.124 9.774 ( 0.000 0.013 1.124) 1.124 9.867 ( 0.000 -0.024 -1.076) 1.076 9.867 ( 0.000 0.024 -1.076) 1.076 10.687 ( 0.000 -0.053 0.074) 0.091 10.687 ( 0.000 0.053 0.074) 0.091 10.694 ( 0.000 -0.087 -0.101) 0.134 10.694 ( 0.000 0.087 -0.101) 0.134 10.734 ( 0.000 -0.091 0.094) 0.131 10.734 ( 0.000 0.091 0.094) 0.131 10.740 ( 0.000 -0.162 -0.049) 0.170 10.740 ( 0.000 0.162 -0.049) 0.170 11.096 ( 0.000 -0.026 0.074) 0.078 11.096 ( 0.000 0.026 0.074) 0.078 11.109 ( 0.000 -0.080 -0.237) 0.250 11.109 ( 0.000 0.080 -0.237) 0.250 11.197 ( 0.000 -0.154 0.209) 0.260 11.197 ( 0.000 0.154 0.209) 0.260 11.210 ( 0.000 -0.222 -0.111) 0.248 11.210 ( 0.000 0.222 -0.111) 0.248 11.365 ( 0.000 -0.084 0.290) 0.302 11.365 ( 0.000 0.084 0.290) 0.302 11.388 ( 0.000 -0.326 -0.284) 0.432 11.388 ( 0.000 0.326 -0.284) 0.432 11.534 ( 0.000 -0.303 0.147) 0.337 11.534 ( 0.000 0.303 0.147) 0.337 11.546 ( 0.000 -0.001 -0.143) 0.143 11.546 ( 0.000 0.001 -0.143) 0.143 11.873 ( 0.000 -0.101 0.009) 0.101 11.873 ( 0.000 0.101 0.009) 0.101 11.885 ( 0.000 -0.250 -0.267) 0.366 11.885 ( 0.000 0.250 -0.267) 0.366 11.900 ( 0.000 -0.045 0.134) 0.142 11.900 ( 0.000 0.045 0.134) 0.142 11.911 ( 0.000 -0.317 -0.124) 0.341 11.911 ( 0.000 0.317 -0.124) 0.341 12.519 ( 0.000 -0.001 0.116) 0.116 12.519 ( 0.000 0.001 0.116) 0.116 12.526 ( 0.000 -0.083 -0.048) 0.095 12.526 ( 0.000 0.083 -0.048) 0.095 12.692 ( 0.000 -0.189 0.146) 0.239 12.692 ( 0.000 0.189 0.146) 0.239 12.713 ( 0.000 -0.106 -0.387) 0.401 12.713 ( 0.000 0.106 -0.387) 0.401 12.816 ( 0.000 -0.013 0.175) 0.175 12.816 ( 0.000 0.013 0.175) 0.175 12.829 ( 0.000 -0.373 -0.215) 0.431 12.829 ( 0.000 0.373 -0.215) 0.431 13.237 ( 0.000 -0.111 0.340) 0.358 13.237 ( 0.000 0.111 0.340) 0.358 13.249 ( 0.000 -0.132 0.015) 0.133 13.249 ( 0.000 0.132 0.015) 0.133 13.347 ( 0.000 -0.441 0.292) 0.529 13.347 ( 0.000 0.441 0.292) 0.529 13.395 ( 0.000 -0.002 -1.098) 1.098 13.395 ( 0.000 0.002 -1.098) 1.098 13.525 ( 0.000 -0.231 0.206) 0.309 13.525 ( 0.000 0.231 0.206) 0.309 13.553 ( 0.000 -0.063 -0.826) 0.829 13.553 ( 0.000 0.063 -0.826) 0.829 13.580 ( 0.000 -0.280 0.598) 0.661 13.580 ( 0.000 0.280 0.598) 0.661 13.600 ( 0.000 -0.978 0.520) 1.108 13.600 ( 0.000 0.978 0.520) 1.108 ======================= Grid point 37 (17/27) ======================= q-point: ( 0.20 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( -9.033 0.000 4.069) 9.907 0.610 ( -5.231 0.000 3.268) 6.168 0.789 ( 7.653 -0.000 7.186) 10.498 0.793 ( 0.854 0.000 7.694) 7.741 0.907 ( 3.025 -0.000 -1.947) 3.598 0.925 ( -5.030 0.000 3.328) 6.031 1.007 ( -1.887 -0.000 1.952) 2.715 1.017 ( -0.609 0.000 1.135) 1.288 1.187 ( 1.216 0.000 -3.969) 4.151 1.222 ( 4.884 0.000 6.868) 8.427 1.276 ( -0.268 0.000 3.934) 3.943 1.296 ( 0.410 0.000 -1.469) 1.525 1.398 ( 4.456 0.000 1.526) 4.710 1.416 ( 5.104 0.000 0.384) 5.118 1.452 ( 2.122 0.000 -0.107) 2.125 1.506 ( -2.159 0.000 0.459) 2.207 1.521 ( 5.236 0.000 -0.215) 5.240 1.567 ( 0.585 0.000 0.215) 0.624 1.572 ( 2.967 0.000 1.745) 3.442 1.637 ( 0.810 0.000 -1.411) 1.627 1.658 ( 2.376 0.000 2.416) 3.388 1.674 ( 5.316 0.000 4.352) 6.871 1.730 ( -1.489 0.000 -2.300) 2.740 1.772 ( -1.142 0.000 1.118) 1.598 1.975 ( -0.981 0.000 0.270) 1.017 1.979 ( 0.324 0.000 1.199) 1.242 2.013 ( 1.626 0.000 0.801) 1.813 2.019 ( 0.172 0.000 1.099) 1.112 2.060 ( -0.730 -0.000 3.561) 3.635 2.086 ( -0.723 0.000 5.966) 6.010 2.093 ( -1.030 0.000 -1.140) 1.536 2.165 ( 1.374 0.000 2.711) 3.039 2.441 ( -2.097 0.000 0.428) 2.140 2.461 ( -0.890 -0.000 0.420) 0.984 2.506 ( -2.102 0.000 -1.535) 2.603 2.524 ( -2.020 0.000 -0.724) 2.146 2.700 ( 0.260 0.000 1.504) 1.527 2.708 ( 0.082 0.000 1.349) 1.351 2.847 ( -0.929 0.000 0.389) 1.007 2.856 ( -0.612 0.000 1.192) 1.340 2.895 ( -0.772 0.000 2.447) 2.566 2.901 ( -0.536 0.000 0.230) 0.583 2.980 ( -1.186 0.000 -0.350) 1.237 2.986 ( -0.820 -0.000 -0.156) 0.835 3.001 ( -0.891 0.000 1.192) 1.489 3.020 ( -0.762 0.000 0.975) 1.238 3.097 ( -2.359 0.000 -1.845) 2.995 3.098 ( -2.696 0.000 -1.725) 3.200 3.360 ( 0.718 -0.832 -3.625) 3.788 3.360 ( 0.713 0.832 -3.390) 3.562 3.452 ( -1.268 -0.000 -6.428) 6.552 3.458 ( -1.173 0.000 -6.709) 6.811 3.537 ( 1.718 0.000 -0.919) 1.948 3.570 ( 4.684 0.000 0.274) 4.692 3.586 ( 1.078 -0.000 -2.292) 2.533 3.627 ( 2.799 0.000 -0.892) 2.937 3.712 ( -4.327 0.000 -1.161) 4.480 3.760 ( -1.306 0.000 0.172) 1.317 3.778 ( -3.984 0.000 -3.598) 5.368 3.850 ( -1.292 0.000 -0.560) 1.409 3.978 ( -1.677 0.000 0.180) 1.687 3.987 ( -0.993 0.000 0.369) 1.059 4.011 ( -1.595 0.000 0.839) 1.802 4.026 ( 1.230 0.000 -0.958) 1.560 4.061 ( 1.446 0.000 -2.062) 2.518 4.061 ( -1.315 -0.000 0.923) 1.606 4.100 ( -1.595 -0.000 0.458) 1.660 4.116 ( -0.174 0.000 0.439) 0.472 5.381 ( 1.796 0.000 0.396) 1.840 5.388 ( 1.971 -0.000 0.378) 2.007 5.419 ( 0.265 -0.000 -0.461) 0.531 5.425 ( 0.474 0.000 -0.453) 0.656 5.846 ( -1.822 0.000 -0.123) 1.826 5.864 ( -1.994 0.000 0.809) 2.152 5.873 ( -1.305 0.000 -0.544) 1.414 5.904 ( -0.631 0.000 1.059) 1.233 5.936 ( 0.642 0.000 -1.042) 1.224 5.952 ( 1.240 0.000 -0.067) 1.242 5.956 ( 1.515 -0.000 -0.444) 1.579 5.961 ( 0.903 0.000 0.312) 0.955 6.606 ( 0.991 0.000 0.565) 1.141 6.607 ( 0.901 0.000 0.550) 1.056 6.614 ( 0.359 0.000 0.269) 0.448 6.616 ( 0.127 -0.000 0.439) 0.457 6.635 ( 0.569 0.000 -0.061) 0.572 6.637 ( 0.823 0.000 0.044) 0.825 6.644 ( 0.496 -0.000 0.193) 0.533 6.650 ( 0.446 0.000 0.145) 0.469 6.680 ( 0.370 0.000 1.129) 1.188 6.681 ( 0.461 -0.000 1.144) 1.233 6.730 ( -0.457 -0.000 -0.205) 0.501 6.732 ( -0.379 0.000 -0.150) 0.407 8.190 ( 0.415 -0.000 0.160) 0.445 8.190 ( 0.444 0.000 0.164) 0.473 8.209 ( 0.154 0.000 -0.324) 0.358 8.210 ( 0.177 -0.000 -0.292) 0.342 8.350 ( 0.086 0.000 0.277) 0.290 8.356 ( 0.224 0.000 0.414) 0.471 8.371 ( -0.094 0.000 -0.083) 0.126 8.382 ( -0.244 0.000 0.425) 0.490 8.382 ( 0.420 0.000 -0.383) 0.569 8.391 ( 0.254 0.000 0.119) 0.280 8.408 ( -0.120 -0.000 -0.341) 0.361 8.411 ( -0.028 0.000 -0.264) 0.266 9.777 ( 0.392 0.000 0.887) 0.970 9.779 ( 0.502 0.000 0.940) 1.065 9.853 ( -1.378 0.000 -0.903) 1.648 9.855 ( -1.267 0.000 -0.853) 1.527 10.685 ( -0.109 0.000 0.044) 0.118 10.686 ( -0.077 0.000 0.070) 0.104 10.692 ( -0.151 0.000 -0.096) 0.179 10.693 ( -0.123 0.000 -0.076) 0.145 10.735 ( 0.053 -0.069 0.097) 0.130 10.735 ( 0.053 0.069 0.097) 0.130 10.740 ( 0.064 -0.000 -0.049) 0.081 10.741 ( 0.071 0.000 -0.037) 0.080 11.097 ( 0.117 0.000 0.050) 0.127 11.097 ( 0.153 0.000 0.055) 0.163 11.107 ( -0.145 0.000 -0.213) 0.258 11.108 ( -0.101 -0.000 -0.185) 0.211 11.197 ( -0.010 0.000 0.193) 0.194 11.198 ( -0.004 -0.000 0.204) 0.204 11.210 ( -0.012 -0.181 -0.107) 0.210 11.210 ( -0.012 0.181 -0.107) 0.210 11.365 ( 0.012 0.000 0.273) 0.273 11.366 ( 0.023 -0.000 0.282) 0.283 11.388 ( -0.025 0.000 -0.280) 0.281 11.388 ( -0.016 0.000 -0.266) 0.266 11.534 ( 0.084 0.000 0.099) 0.130 11.536 ( 0.146 -0.000 0.129) 0.195 11.544 ( -0.151 0.000 -0.141) 0.207 11.546 ( -0.090 0.000 -0.105) 0.138 11.874 ( 0.101 0.000 -0.021) 0.103 11.874 ( 0.121 0.000 -0.001) 0.121 11.884 ( -0.089 -0.000 -0.244) 0.260 11.884 ( -0.068 0.000 -0.239) 0.248 11.900 ( 0.012 -0.038 0.128) 0.134 11.900 ( 0.012 0.038 0.128) 0.134 11.910 ( -0.016 0.000 -0.121) 0.122 11.911 ( -0.013 -0.000 -0.118) 0.118 12.519 ( 0.028 0.000 0.097) 0.101 12.520 ( 0.057 0.000 0.117) 0.130 12.525 ( -0.055 0.000 -0.039) 0.067 12.525 ( -0.025 -0.000 -0.023) 0.035 12.692 ( 0.103 -0.000 0.090) 0.137 12.694 ( 0.151 0.000 0.116) 0.191 12.711 ( -0.177 0.000 -0.379) 0.419 12.712 ( -0.119 0.000 -0.340) 0.360 12.817 ( 0.049 0.000 0.161) 0.169 12.817 ( 0.057 -0.000 0.162) 0.172 12.828 ( -0.062 -0.000 -0.189) 0.199 12.829 ( -0.046 0.000 -0.172) 0.178 13.237 ( 0.062 0.000 0.285) 0.291 13.239 ( 0.161 0.000 0.319) 0.357 13.247 ( -0.158 0.000 0.005) 0.158 13.249 ( -0.053 0.000 0.061) 0.081 13.347 ( 0.022 -0.357 0.278) 0.453 13.347 ( 0.022 0.357 0.278) 0.453 13.391 ( -0.388 -0.000 -0.906) 0.986 13.391 ( -0.381 0.000 -0.903) 0.980 13.526 ( 0.172 -0.000 0.186) 0.254 13.527 ( 0.185 0.000 0.178) 0.256 13.550 ( -0.201 0.000 -0.624) 0.655 13.553 ( -0.134 0.000 -0.694) 0.706 13.579 ( -0.073 -0.210 0.591) 0.631 13.579 ( -0.072 0.210 0.592) 0.633 13.593 ( -0.357 0.000 0.467) 0.588 13.598 ( -0.279 -0.000 0.458) 0.536 ======================= Grid point 39 (18/27) ======================= q-point: ( 0.40 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( 1.685 0.000 9.766) 9.911 0.447 ( -9.935 -0.000 9.750) 13.920 0.720 ( -1.904 0.000 1.538) 2.448 0.765 ( -5.903 0.000 -0.954) 5.979 0.926 ( 3.262 -0.000 9.324) 9.878 0.968 ( -1.708 0.000 4.411) 4.730 1.071 ( 3.956 0.000 -2.446) 4.651 1.081 ( 6.350 0.000 -0.287) 6.356 1.193 ( 0.357 0.000 -2.186) 2.215 1.235 ( -2.241 0.000 4.949) 5.433 1.283 ( 1.936 0.000 4.754) 5.133 1.330 ( -0.423 0.000 1.718) 1.769 1.470 ( 2.197 0.000 2.417) 3.266 1.483 ( 2.601 0.000 2.083) 3.332 1.506 ( 1.046 0.000 -2.211) 2.446 1.522 ( 4.303 0.000 -1.748) 4.645 1.563 ( -0.795 0.000 -0.149) 0.809 1.600 ( 1.129 0.000 0.366) 1.187 1.617 ( 2.386 0.000 -3.221) 4.008 1.665 ( -1.621 0.000 -1.388) 2.134 1.692 ( 3.554 0.000 -0.137) 3.557 1.725 ( -1.283 -0.000 0.919) 1.578 1.740 ( 1.621 0.000 -0.634) 1.740 1.750 ( 0.651 -0.000 1.610) 1.737 1.970 ( 0.210 0.000 0.585) 0.622 1.981 ( -0.837 0.000 1.527) 1.741 2.029 ( 1.910 -0.000 -1.345) 2.336 2.050 ( 1.239 0.000 1.390) 1.862 2.055 ( 0.048 -0.000 7.463) 7.463 2.062 ( -1.307 0.000 4.995) 5.164 2.100 ( 2.541 0.000 2.373) 3.476 2.160 ( -2.174 0.000 3.096) 3.783 2.414 ( -0.228 0.000 -0.998) 1.023 2.435 ( -1.982 0.000 -0.199) 1.992 2.460 ( -1.866 -0.000 -1.772) 2.573 2.465 ( -2.830 0.000 -1.118) 3.042 2.702 ( -0.158 -0.000 2.368) 2.374 2.702 ( -0.374 0.000 2.041) 2.075 2.838 ( 0.088 0.000 0.422) 0.431 2.845 ( -0.510 -0.000 1.464) 1.550 2.886 ( -0.057 0.000 0.586) 0.589 2.892 ( -0.450 0.000 -1.190) 1.272 2.967 ( 0.195 0.000 -0.854) 0.876 2.976 ( -0.246 -0.000 -0.315) 0.400 2.998 ( 0.804 0.000 1.769) 1.943 3.003 ( -0.301 0.000 0.970) 1.016 3.037 ( -2.992 0.000 -0.790) 3.095 3.042 ( -3.011 -0.000 -0.490) 3.051 3.383 ( 1.369 -0.000 -5.223) 5.400 3.384 ( 1.426 0.000 -5.622) 5.800 3.426 ( -1.253 -0.000 -5.910) 6.041 3.430 ( -1.531 0.000 -6.144) 6.332 3.563 ( 1.806 0.000 -1.334) 2.246 3.623 ( -4.347 0.000 -0.647) 4.395 3.628 ( 2.763 -0.000 -2.086) 3.462 3.663 ( 3.145 -0.000 0.084) 3.146 3.691 ( 3.632 0.000 1.070) 3.786 3.707 ( -1.702 0.000 -2.467) 2.997 3.733 ( -1.569 0.000 1.558) 2.211 3.788 ( -4.836 0.000 1.113) 4.962 3.952 ( -0.817 0.000 0.960) 1.261 3.956 ( -1.312 0.000 1.203) 1.780 4.004 ( 0.522 0.000 0.609) 0.802 4.026 ( -1.685 0.000 1.247) 2.096 4.048 ( 0.929 0.000 -1.360) 1.647 4.065 ( -0.870 0.000 -1.419) 1.664 4.096 ( 1.021 0.000 -0.892) 1.355 4.111 ( -0.518 0.000 -0.580) 0.778 5.415 ( 1.303 0.000 -0.043) 1.303 5.423 ( 1.253 -0.000 -0.117) 1.259 5.425 ( 0.201 -0.000 -0.167) 0.262 5.433 ( 0.148 0.000 -0.201) 0.249 5.823 ( -0.381 0.000 0.246) 0.453 5.831 ( -1.174 0.000 0.681) 1.357 5.860 ( 0.113 0.000 -0.443) 0.457 5.878 ( -1.562 0.000 0.238) 1.580 5.956 ( 0.943 0.000 -0.539) 1.086 5.965 ( 0.053 0.000 -0.367) 0.371 5.974 ( 0.392 -0.000 0.047) 0.395 5.974 ( 0.435 0.000 -0.342) 0.553 6.614 ( 0.225 0.000 0.109) 0.250 6.617 ( 0.045 0.000 0.085) 0.097 6.620 ( 0.265 -0.000 0.206) 0.336 6.625 ( -0.061 0.000 -0.047) 0.077 6.640 ( 0.553 0.000 0.923) 1.076 6.644 ( 0.221 0.000 0.797) 0.827 6.666 ( 0.918 0.000 0.181) 0.936 6.668 ( 0.751 0.000 0.217) 0.782 6.688 ( 0.363 0.000 0.740) 0.824 6.689 ( 0.254 -0.000 0.762) 0.804 6.722 ( -0.197 -0.000 -0.159) 0.253 6.724 ( -0.368 0.000 -0.114) 0.385 8.198 ( 0.350 -0.000 0.107) 0.366 8.199 ( 0.295 0.000 0.111) 0.315 8.212 ( 0.076 0.000 -0.177) 0.193 8.212 ( 0.029 -0.000 -0.156) 0.158 8.353 ( 0.242 0.000 0.102) 0.263 8.357 ( -0.127 0.000 0.111) 0.169 8.372 ( 0.188 0.000 0.335) 0.384 8.377 ( -0.260 0.000 0.439) 0.510 8.390 ( 0.374 0.000 -0.421) 0.563 8.395 ( -0.011 0.000 -0.276) 0.277 8.407 ( 0.031 0.000 -0.165) 0.168 8.409 ( -0.157 0.000 -0.155) 0.221 9.791 ( 1.169 0.000 0.314) 1.210 9.795 ( 1.209 0.000 0.397) 1.273 9.821 ( -1.764 0.000 -0.376) 1.803 9.825 ( -1.727 0.000 -0.294) 1.751 10.683 ( -0.022 0.000 0.015) 0.027 10.684 ( -0.094 0.000 0.025) 0.097 10.689 ( -0.049 0.000 -0.053) 0.072 10.690 ( -0.106 0.000 -0.047) 0.116 10.736 ( 0.030 -0.024 0.102) 0.109 10.736 ( 0.030 0.024 0.102) 0.109 10.742 ( 0.047 -0.000 -0.036) 0.059 10.742 ( 0.030 0.000 -0.029) 0.042 11.100 ( 0.197 0.000 -0.023) 0.199 11.101 ( 0.220 0.000 -0.003) 0.220 11.104 ( -0.203 0.000 -0.127) 0.239 11.105 ( -0.200 0.000 -0.092) 0.221 11.197 ( 0.005 0.000 0.179) 0.179 11.197 ( -0.012 -0.000 0.186) 0.186 11.210 ( -0.011 -0.069 -0.097) 0.120 11.210 ( -0.011 0.069 -0.097) 0.120 11.366 ( 0.026 0.000 0.254) 0.255 11.366 ( -0.003 -0.000 0.260) 0.260 11.387 ( -0.002 0.000 -0.255) 0.255 11.388 ( -0.028 0.000 -0.246) 0.248 11.537 ( 0.179 0.000 0.005) 0.179 11.539 ( 0.146 0.000 0.044) 0.153 11.541 ( -0.150 0.000 -0.080) 0.170 11.543 ( -0.179 0.000 -0.036) 0.183 11.876 ( 0.132 0.000 -0.073) 0.151 11.877 ( 0.099 0.000 -0.056) 0.114 11.882 ( -0.081 0.000 -0.184) 0.201 11.882 ( -0.109 0.000 -0.176) 0.207 11.900 ( 0.007 -0.016 0.117) 0.118 11.900 ( 0.007 0.016 0.117) 0.118 11.910 ( -0.010 -0.103 -0.111) 0.152 11.910 ( -0.009 0.103 -0.111) 0.152 12.520 ( 0.057 0.000 0.074) 0.093 12.520 ( 0.005 0.000 0.086) 0.086 12.524 ( 0.001 0.000 -0.002) 0.002 12.525 ( -0.053 0.000 0.008) 0.054 12.695 ( 0.148 -0.000 0.003) 0.148 12.696 ( 0.072 0.000 0.026) 0.076 12.708 ( -0.067 -0.000 -0.311) 0.318 12.709 ( -0.175 0.000 -0.279) 0.330 12.818 ( 0.045 0.000 0.133) 0.141 12.818 ( 0.034 -0.000 0.134) 0.138 12.827 ( -0.021 0.000 -0.132) 0.134 12.828 ( -0.055 -0.000 -0.121) 0.133 13.239 ( 0.163 0.000 0.175) 0.240 13.243 ( 0.009 0.000 0.176) 0.176 13.244 ( 0.000 0.000 0.126) 0.126 13.247 ( -0.170 0.000 0.139) 0.220 13.348 ( 0.016 -0.137 0.255) 0.290 13.348 ( 0.016 0.137 0.255) 0.290 13.384 ( -0.190 -0.000 -0.675) 0.701 13.385 ( -0.206 0.000 -0.673) 0.704 13.530 ( 0.180 -0.000 0.106) 0.209 13.531 ( 0.168 0.000 0.102) 0.197 13.546 ( -0.101 0.000 -0.289) 0.306 13.548 ( -0.280 0.000 -0.289) 0.402 13.578 ( 0.007 -0.000 0.477) 0.477 13.578 ( -0.000 0.000 0.476) 0.476 13.589 ( -0.033 0.000 0.320) 0.322 13.592 ( -0.307 -0.000 0.346) 0.463 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 0.000 0.000 11.082) 11.082 0.577 ( 0.000 0.000 12.989) 12.989 0.662 ( 0.000 0.000 -10.641) 10.641 0.753 ( 0.000 0.000 -1.835) 1.835 1.014 ( 0.000 0.000 -2.535) 2.535 1.017 ( 0.000 0.000 -1.495) 1.495 1.075 ( 0.000 0.000 3.779) 3.779 1.087 ( 0.000 0.000 12.873) 12.873 1.100 ( 0.000 0.000 0.448) 0.448 1.304 ( 0.000 0.000 -5.348) 5.348 1.318 ( 0.000 0.000 2.552) 2.552 1.386 ( 0.000 0.000 -3.206) 3.206 1.404 ( 0.000 0.000 3.580) 3.580 1.445 ( 0.000 0.000 -0.089) 0.089 1.473 ( 0.000 0.000 -1.888) 1.888 1.496 ( 0.000 0.000 -3.556) 3.556 1.538 ( 0.000 0.000 3.018) 3.018 1.577 ( 0.000 0.000 1.760) 1.760 1.582 ( 0.000 0.000 7.044) 7.044 1.643 ( 0.000 0.000 5.962) 5.962 1.706 ( 0.000 0.000 -4.406) 4.406 1.756 ( 0.000 0.000 -4.337) 4.337 1.766 ( 0.000 0.000 1.161) 1.161 1.771 ( 0.000 0.000 -1.086) 1.086 1.923 ( 0.000 0.000 0.378) 0.378 1.956 ( 0.000 0.000 -2.138) 2.138 1.976 ( 0.000 0.000 1.187) 1.187 1.995 ( 0.000 0.000 -0.698) 0.698 2.084 ( 0.000 0.000 3.629) 3.629 2.153 ( 0.000 0.000 -2.507) 2.507 2.162 ( 0.000 0.000 5.448) 5.448 2.221 ( 0.000 0.000 -0.232) 0.232 2.484 ( 0.000 0.000 4.836) 4.836 2.510 ( 0.000 0.000 3.458) 3.458 2.566 ( 0.000 0.000 -2.149) 2.149 2.577 ( 0.000 0.000 -4.234) 4.234 2.777 ( 0.000 0.000 4.036) 4.036 2.825 ( 0.000 0.000 4.959) 4.959 2.843 ( 0.000 0.000 -2.421) 2.421 2.872 ( 0.000 0.000 8.276) 8.276 2.923 ( 0.000 0.000 -5.059) 5.059 2.975 ( 0.000 0.000 5.377) 5.377 2.983 ( 0.000 0.000 1.822) 1.822 2.992 ( 0.000 0.000 2.464) 2.464 3.009 ( 0.000 0.000 1.224) 1.224 3.024 ( 0.000 0.000 -4.362) 4.362 3.045 ( 0.000 0.000 1.091) 1.091 3.087 ( 0.000 0.000 0.615) 0.615 3.237 ( 0.000 0.000 -2.547) 2.547 3.325 ( 0.000 0.000 -3.863) 3.863 3.331 ( 0.000 0.000 -8.777) 8.777 3.382 ( 0.000 0.000 -4.417) 4.417 3.412 ( 0.000 0.000 1.585) 1.585 3.487 ( 0.000 0.000 -8.218) 8.218 3.595 ( 0.000 0.000 1.021) 1.021 3.628 ( 0.000 0.000 -2.378) 2.378 3.720 ( 0.000 0.000 3.183) 3.183 3.722 ( 0.000 0.000 0.205) 0.205 3.739 ( 0.000 0.000 -1.281) 1.281 3.785 ( 0.000 0.000 -3.196) 3.196 3.975 ( 0.000 0.000 0.315) 0.315 3.984 ( 0.000 0.000 -0.531) 0.531 3.988 ( 0.000 0.000 0.125) 0.125 4.001 ( 0.000 0.000 -1.162) 1.162 4.025 ( 0.000 0.000 -0.375) 0.375 4.030 ( 0.000 0.000 -0.977) 0.977 4.150 ( 0.000 0.000 2.340) 2.340 4.179 ( 0.000 0.000 -0.545) 0.545 5.300 ( 0.000 0.000 0.907) 0.907 5.320 ( 0.000 0.000 -1.103) 1.103 5.507 ( 0.000 0.000 0.665) 0.665 5.520 ( 0.000 0.000 -0.519) 0.519 5.814 ( 0.000 0.000 0.833) 0.833 5.831 ( 0.000 0.000 -0.831) 0.831 5.894 ( 0.000 0.000 0.380) 0.380 5.900 ( 0.000 0.000 -0.205) 0.205 5.909 ( 0.000 0.000 -0.212) 0.212 5.909 ( 0.000 0.000 -0.301) 0.301 5.979 ( 0.000 0.000 0.703) 0.703 5.989 ( 0.000 0.000 -0.383) 0.383 6.584 ( 0.000 0.000 0.720) 0.720 6.594 ( 0.000 0.000 -0.404) 0.404 6.608 ( 0.000 0.000 -0.284) 0.284 6.610 ( 0.000 0.000 -0.448) 0.448 6.619 ( 0.000 0.000 0.406) 0.406 6.624 ( 0.000 0.000 0.020) 0.020 6.660 ( 0.000 0.000 0.205) 0.205 6.666 ( 0.000 0.000 -0.308) 0.308 6.695 ( 0.000 0.000 2.381) 2.381 6.728 ( 0.000 0.000 -1.106) 1.106 6.740 ( 0.000 0.000 0.943) 0.943 6.744 ( 0.000 0.000 0.529) 0.529 8.175 ( 0.000 0.000 0.989) 0.989 8.198 ( 0.000 0.000 0.406) 0.406 8.198 ( 0.000 0.000 -1.268) 1.268 8.206 ( 0.000 0.000 -0.461) 0.461 8.366 ( 0.000 0.000 0.824) 0.824 8.373 ( 0.000 0.000 0.454) 0.454 8.376 ( 0.000 0.000 0.310) 0.310 8.378 ( 0.000 0.000 -0.136) 0.136 8.378 ( 0.000 0.000 -0.413) 0.413 8.386 ( 0.000 0.000 -0.602) 0.602 8.393 ( 0.000 0.000 0.658) 0.658 8.408 ( 0.000 0.000 -0.752) 0.752 9.802 ( 0.000 0.000 1.751) 1.751 9.805 ( 0.000 0.000 1.804) 1.804 9.837 ( 0.000 0.000 -1.802) 1.802 9.841 ( 0.000 0.000 -1.725) 1.725 10.688 ( 0.000 0.000 -0.042) 0.042 10.688 ( 0.000 0.000 -0.069) 0.069 10.690 ( 0.000 0.000 0.251) 0.251 10.694 ( 0.000 0.000 -0.138) 0.138 10.732 ( 0.000 0.000 0.077) 0.077 10.734 ( 0.000 0.000 -0.148) 0.148 10.740 ( 0.000 0.000 0.208) 0.208 10.743 ( 0.000 0.000 -0.113) 0.113 11.097 ( 0.000 0.000 0.203) 0.203 11.100 ( 0.000 0.000 0.211) 0.211 11.103 ( 0.000 0.000 -0.404) 0.404 11.104 ( 0.000 0.000 -0.202) 0.202 11.199 ( 0.000 0.000 0.073) 0.073 11.201 ( 0.000 0.000 -0.067) 0.067 11.208 ( 0.000 0.000 0.234) 0.234 11.211 ( 0.000 0.000 -0.144) 0.144 11.372 ( 0.000 0.000 0.254) 0.254 11.372 ( 0.000 0.000 0.566) 0.566 11.376 ( 0.000 0.000 -0.221) 0.221 11.384 ( 0.000 0.000 -0.635) 0.635 11.531 ( 0.000 0.000 0.287) 0.287 11.538 ( 0.000 0.000 -0.442) 0.442 11.545 ( 0.000 0.000 0.225) 0.225 11.548 ( 0.000 0.000 -0.010) 0.010 11.870 ( 0.000 0.000 0.066) 0.066 11.873 ( 0.000 0.000 -0.253) 0.253 11.878 ( 0.000 0.000 0.204) 0.204 11.883 ( 0.000 0.000 -0.326) 0.326 11.901 ( 0.000 0.000 0.430) 0.430 11.902 ( 0.000 0.000 0.443) 0.443 11.908 ( 0.000 0.000 -0.302) 0.302 11.912 ( 0.000 0.000 -0.557) 0.557 12.520 ( 0.000 0.000 0.025) 0.025 12.521 ( 0.000 0.000 -0.071) 0.071 12.523 ( 0.000 0.000 0.194) 0.194 12.526 ( 0.000 0.000 -0.063) 0.063 12.696 ( 0.000 0.000 0.471) 0.471 12.696 ( 0.000 0.000 0.079) 0.079 12.701 ( 0.000 0.000 -0.432) 0.432 12.706 ( 0.000 0.000 -0.508) 0.508 12.821 ( 0.000 0.000 0.092) 0.092 12.821 ( 0.000 0.000 0.029) 0.029 12.822 ( 0.000 0.000 0.360) 0.360 12.830 ( 0.000 0.000 -0.432) 0.432 13.242 ( 0.000 0.000 0.308) 0.308 13.246 ( 0.000 0.000 -0.089) 0.089 13.246 ( 0.000 0.000 0.304) 0.304 13.251 ( 0.000 0.000 -0.144) 0.144 13.345 ( 0.000 0.000 0.542) 0.542 13.357 ( 0.000 0.000 -0.725) 0.725 13.365 ( 0.000 0.000 0.505) 0.505 13.377 ( 0.000 0.000 -0.671) 0.671 13.526 ( 0.000 0.000 0.371) 0.371 13.535 ( 0.000 0.000 -0.608) 0.608 13.538 ( 0.000 0.000 0.248) 0.248 13.542 ( 0.000 0.000 -0.193) 0.193 13.584 ( 0.000 0.000 0.229) 0.229 13.584 ( 0.000 0.000 0.188) 0.188 13.605 ( 0.000 0.000 1.018) 1.018 13.624 ( 0.000 0.000 -0.925) 0.925 ======================= Grid point 51 (20/27) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 6.763 0.000 10.835) 12.772 0.720 ( 21.076 0.000 4.814) 21.619 0.772 ( 1.698 0.000 2.174) 2.758 0.843 ( 14.446 0.000 -5.795) 15.565 0.971 ( -3.364 0.000 0.381) 3.385 1.005 ( -1.672 0.000 -2.652) 3.135 1.073 ( 0.614 0.000 3.446) 3.500 1.101 ( 2.494 0.000 2.113) 3.268 1.128 ( 1.331 0.000 6.579) 6.712 1.280 ( -0.837 0.000 -2.280) 2.429 1.316 ( -2.018 0.000 -1.066) 2.283 1.354 ( -2.003 0.000 -3.901) 4.385 1.375 ( -2.721 0.000 4.002) 4.839 1.436 ( -3.005 0.000 1.605) 3.407 1.499 ( 4.333 0.000 2.830) 5.175 1.503 ( 1.603 0.000 -2.331) 2.829 1.553 ( -1.823 0.000 0.969) 2.065 1.561 ( 2.219 0.000 -0.652) 2.313 1.598 ( -1.732 0.000 1.324) 2.181 1.634 ( 1.733 0.000 4.988) 5.280 1.692 ( -5.163 0.000 -5.286) 7.389 1.702 ( -1.690 0.000 -2.180) 2.758 1.746 ( -1.935 0.000 2.544) 3.197 1.781 ( 0.729 0.000 -1.426) 1.602 1.963 ( 2.957 0.000 0.939) 3.103 1.975 ( 0.252 0.000 0.790) 0.829 1.976 ( 0.934 0.000 -0.346) 0.996 1.998 ( 0.465 0.000 -1.283) 1.365 2.110 ( 2.638 0.000 3.909) 4.716 2.168 ( 0.827 0.000 5.660) 5.720 2.184 ( 2.683 0.000 -2.512) 3.675 2.226 ( 0.700 0.000 0.442) 0.828 2.437 ( -4.408 0.000 3.451) 5.598 2.486 ( -2.665 0.000 1.173) 2.912 2.524 ( -5.581 0.000 -2.120) 5.970 2.545 ( -2.670 0.000 -1.854) 3.250 2.769 ( 0.653 0.000 3.965) 4.019 2.830 ( 0.526 0.000 4.467) 4.497 2.831 ( -0.099 0.000 -2.281) 2.283 2.868 ( -0.477 0.000 8.101) 8.115 2.923 ( 0.028 0.000 -4.775) 4.775 2.961 ( -1.378 0.000 4.091) 4.316 2.973 ( -1.552 0.000 0.631) 1.675 2.978 ( -0.617 0.000 2.452) 2.528 3.004 ( -1.009 0.000 -0.366) 1.073 3.021 ( -2.391 0.000 2.250) 3.284 3.022 ( -0.258 0.000 -1.872) 1.890 3.063 ( -1.955 0.000 1.494) 2.461 3.245 ( 0.708 0.000 -3.000) 3.083 3.307 ( -1.653 0.000 -4.979) 5.246 3.319 ( -0.916 0.000 -7.237) 7.295 3.367 ( -3.079 0.000 -7.824) 8.408 3.437 ( 2.884 0.000 0.640) 2.954 3.453 ( 2.260 0.000 -0.942) 2.448 3.650 ( -0.879 0.000 0.523) 1.023 3.670 ( 0.051 0.000 0.032) 0.060 3.684 ( 3.255 0.000 -3.480) 4.765 3.694 ( -2.332 0.000 -2.148) 3.171 3.762 ( 1.241 0.000 2.065) 2.409 3.800 ( 0.437 0.000 -1.489) 1.552 3.976 ( 0.216 0.000 0.636) 0.672 3.983 ( -0.014 0.000 0.466) 0.466 3.989 ( 0.060 0.000 -0.347) 0.352 4.006 ( 0.154 0.000 -1.331) 1.340 4.029 ( 0.496 0.000 -0.729) 0.882 4.029 ( 0.167 0.000 -0.809) 0.826 4.127 ( -2.181 0.000 2.012) 2.967 4.156 ( -2.297 0.000 -0.752) 2.417 5.331 ( 3.045 0.000 0.439) 3.077 5.342 ( 2.231 0.000 -0.708) 2.341 5.506 ( -0.454 0.000 -0.306) 0.548 5.507 ( -1.360 0.000 -0.177) 1.371 5.807 ( -0.248 0.000 0.458) 0.521 5.818 ( -0.770 0.000 -0.552) 0.948 5.880 ( -1.352 0.000 0.696) 1.521 5.893 ( -0.998 0.000 -0.542) 1.135 5.925 ( 1.364 0.000 0.045) 1.365 5.930 ( 1.623 0.000 -0.493) 1.696 5.979 ( -0.045 0.000 0.189) 0.194 5.980 ( -0.759 0.000 0.084) 0.764 6.590 ( 0.597 0.000 0.708) 0.926 6.602 ( 0.600 0.000 -0.506) 0.785 6.616 ( 0.827 0.000 -0.125) 0.837 6.622 ( 0.879 0.000 -0.511) 1.016 6.632 ( 1.103 0.000 0.371) 1.164 6.637 ( 1.220 0.000 -0.093) 1.224 6.654 ( -0.399 0.000 0.302) 0.501 6.658 ( -0.513 0.000 -0.077) 0.518 6.702 ( 0.636 0.000 2.151) 2.243 6.732 ( 0.335 0.000 -0.926) 0.985 6.737 ( -0.352 0.000 1.051) 1.108 6.743 ( -0.073 0.000 0.290) 0.299 8.181 ( 0.553 0.000 0.946) 1.095 8.199 ( 0.150 0.000 0.456) 0.480 8.202 ( 0.412 0.000 -1.174) 1.244 8.209 ( 0.252 0.000 -0.506) 0.565 8.367 ( 0.111 0.000 0.641) 0.651 8.370 ( -0.230 0.000 0.337) 0.409 8.372 ( -0.127 0.000 0.242) 0.273 8.377 ( -0.099 0.000 -0.108) 0.147 8.386 ( 0.474 0.000 -0.251) 0.536 8.387 ( 0.068 0.000 -0.443) 0.449 8.393 ( -0.013 0.000 0.613) 0.613 8.407 ( -0.092 0.000 -0.716) 0.722 9.800 ( -0.068 0.000 1.417) 1.419 9.803 ( -0.169 0.000 1.483) 1.492 9.829 ( -0.754 0.000 -1.461) 1.644 9.832 ( -0.821 0.000 -1.412) 1.633 10.687 ( -0.104 0.000 -0.033) 0.109 10.687 ( -0.058 0.000 -0.054) 0.080 10.688 ( -0.139 0.000 0.216) 0.257 10.692 ( -0.178 0.000 -0.134) 0.222 10.734 ( 0.154 0.000 0.092) 0.179 10.736 ( 0.158 0.000 -0.136) 0.209 10.740 ( -0.010 0.000 0.197) 0.197 10.743 ( -0.023 0.000 -0.110) 0.113 11.098 ( 0.091 0.000 0.166) 0.189 11.100 ( 0.054 0.000 0.156) 0.165 11.103 ( -0.010 0.000 -0.338) 0.338 11.103 ( -0.045 0.000 -0.157) 0.163 11.200 ( 0.063 0.000 0.085) 0.105 11.201 ( 0.081 0.000 -0.075) 0.110 11.207 ( -0.102 0.000 0.214) 0.237 11.210 ( -0.128 0.000 -0.137) 0.187 11.372 ( 0.004 0.000 0.304) 0.304 11.372 ( -0.010 0.000 0.513) 0.513 11.377 ( 0.071 0.000 -0.257) 0.267 11.384 ( -0.080 0.000 -0.595) 0.600 11.532 ( 0.147 0.000 0.257) 0.297 11.539 ( 0.061 0.000 -0.386) 0.391 11.544 ( -0.077 0.000 0.153) 0.171 11.546 ( -0.177 0.000 0.017) 0.177 11.872 ( 0.139 0.000 0.027) 0.142 11.874 ( 0.053 0.000 -0.207) 0.213 11.877 ( -0.031 0.000 0.160) 0.163 11.882 ( -0.115 0.000 -0.286) 0.309 11.901 ( 0.017 0.000 0.431) 0.431 11.902 ( 0.001 0.000 0.438) 0.438 11.909 ( 0.042 0.000 -0.327) 0.330 11.912 ( -0.027 0.000 -0.531) 0.532 12.521 ( 0.065 0.000 0.020) 0.068 12.521 ( 0.036 0.000 -0.046) 0.059 12.523 ( -0.006 0.000 0.168) 0.168 12.525 ( -0.043 0.000 -0.052) 0.068 12.696 ( 0.022 0.000 0.392) 0.393 12.697 ( 0.080 0.000 0.009) 0.080 12.700 ( -0.092 0.000 -0.317) 0.330 12.705 ( -0.103 0.000 -0.461) 0.473 12.821 ( 0.003 0.000 0.127) 0.127 12.822 ( -0.011 0.000 0.330) 0.330 12.822 ( 0.080 0.000 -0.019) 0.083 12.829 ( -0.081 0.000 -0.388) 0.396 13.243 ( 0.073 0.000 0.269) 0.279 13.246 ( -0.008 0.000 -0.009) 0.012 13.246 ( -0.009 0.000 0.219) 0.219 13.250 ( -0.092 0.000 -0.108) 0.142 13.346 ( 0.187 0.000 0.528) 0.561 13.359 ( 0.155 0.000 -0.705) 0.722 13.363 ( -0.211 0.000 0.496) 0.539 13.375 ( -0.231 0.000 -0.656) 0.695 13.528 ( 0.177 0.000 0.354) 0.396 13.536 ( 0.093 0.000 -0.538) 0.546 13.539 ( 0.075 0.000 0.165) 0.181 13.541 ( -0.090 0.000 -0.112) 0.144 13.584 ( 0.005 0.000 0.217) 0.217 13.585 ( 0.095 0.000 0.179) 0.203 13.601 ( -0.397 0.000 0.873) 0.960 13.616 ( -0.774 0.000 -0.545) 0.947 ======================= Grid point 52 (21/27) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 9.600 0.000 5.434) 11.031 0.810 ( 2.639 0.000 6.515) 7.029 0.879 ( -4.083 0.000 4.512) 6.086 0.948 ( -4.478 0.000 -2.862) 5.315 1.041 ( 3.842 0.000 4.987) 6.296 1.102 ( -0.762 0.000 5.081) 5.137 1.103 ( 12.060 0.000 0.173) 12.062 1.149 ( 4.064 0.000 -0.095) 4.065 1.176 ( 2.650 0.000 1.829) 3.220 1.239 ( 0.167 0.000 -2.567) 2.573 1.284 ( -0.602 0.000 -0.953) 1.127 1.306 ( -4.452 0.000 -4.795) 6.543 1.383 ( 3.873 0.000 0.192) 3.878 1.418 ( 3.123 0.000 -1.803) 3.606 1.480 ( -4.700 0.000 2.606) 5.374 1.528 ( -4.041 0.000 -2.179) 4.591 1.574 ( 0.956 0.000 1.795) 2.033 1.583 ( 3.022 0.000 0.418) 3.051 1.617 ( 1.441 0.000 -1.573) 2.133 1.620 ( -2.361 0.000 2.330) 3.317 1.627 ( 1.289 0.000 -3.006) 3.271 1.657 ( 1.088 0.000 -0.560) 1.224 1.702 ( -3.951 0.000 2.964) 4.939 1.762 ( -4.188 0.000 -2.461) 4.857 1.982 ( 1.474 0.000 1.407) 2.038 1.983 ( 0.969 0.000 0.721) 1.208 2.006 ( -0.548 0.000 0.262) 0.608 2.007 ( 0.030 0.000 0.283) 0.285 2.172 ( 3.562 0.000 3.864) 5.255 2.199 ( 2.789 0.000 4.075) 4.938 2.233 ( -1.632 0.000 3.514) 3.874 2.235 ( 1.187 0.000 1.503) 1.916 2.374 ( 0.711 0.000 -0.565) 0.908 2.399 ( -3.308 0.000 -2.835) 4.357 2.430 ( -4.127 0.000 -0.219) 4.133 2.459 ( -5.797 0.000 -1.762) 6.059 2.809 ( 2.650 0.000 4.395) 5.132 2.844 ( -0.318 0.000 4.621) 4.632 2.860 ( 1.155 0.000 5.468) 5.588 2.861 ( 2.929 0.000 -1.425) 3.257 2.917 ( -1.698 0.000 -1.894) 2.544 2.917 ( -3.326 0.000 2.034) 3.898 2.944 ( -0.461 0.000 -3.159) 3.193 2.966 ( -0.353 0.000 3.667) 3.683 2.966 ( -2.147 0.000 -3.076) 3.751 2.975 ( -1.551 0.000 4.494) 4.754 3.021 ( 0.265 0.000 1.278) 1.305 3.033 ( -1.038 0.000 1.986) 2.241 3.259 ( 0.714 0.000 -4.335) 4.393 3.277 ( -1.296 0.000 -5.467) 5.619 3.307 ( 0.119 0.000 -6.510) 6.511 3.324 ( -1.428 0.000 -7.225) 7.365 3.509 ( 4.142 0.000 0.177) 4.145 3.527 ( 4.495 0.000 -1.688) 4.801 3.586 ( -3.851 0.000 0.400) 3.871 3.613 ( -4.360 0.000 -2.199) 4.883 3.717 ( 2.817 0.000 1.113) 3.029 3.748 ( 2.418 0.000 -1.908) 3.080 3.761 ( -1.413 0.000 1.825) 2.308 3.789 ( -1.603 0.000 -0.794) 1.789 3.985 ( 0.210 0.000 0.914) 0.938 3.986 ( 0.775 0.000 0.633) 1.001 3.989 ( -0.113 0.000 0.137) 0.177 4.000 ( -0.617 0.000 -0.299) 0.686 4.044 ( 1.323 0.000 -0.689) 1.492 4.051 ( 1.963 0.000 -1.241) 2.323 4.080 ( -2.405 0.000 0.839) 2.547 4.102 ( -3.044 0.000 -1.119) 3.243 5.400 ( 3.487 0.000 0.001) 3.487 5.404 ( 4.214 0.000 -0.523) 4.246 5.465 ( -3.026 0.000 0.242) 3.035 5.476 ( -2.871 0.000 -1.058) 3.060 5.818 ( 0.911 0.000 0.009) 0.911 5.819 ( 1.551 0.000 -0.074) 1.553 5.847 ( -1.861 0.000 0.618) 1.961 5.859 ( -2.277 0.000 -0.541) 2.341 5.950 ( 1.121 0.000 0.277) 1.155 5.959 ( 1.191 0.000 -0.549) 1.312 5.967 ( -0.674 0.000 0.377) 0.772 5.974 ( -0.488 0.000 -0.394) 0.628 6.605 ( 0.938 0.000 0.474) 1.050 6.614 ( 0.642 0.000 -0.405) 0.759 6.623 ( -0.771 0.000 -0.062) 0.774 6.624 ( -0.274 0.000 -0.227) 0.356 6.651 ( 0.698 0.000 0.356) 0.784 6.654 ( 0.304 0.000 0.384) 0.490 6.659 ( 0.734 0.000 -0.254) 0.777 6.660 ( 0.509 0.000 -0.084) 0.516 6.716 ( 0.688 0.000 1.795) 1.922 6.728 ( -0.569 0.000 1.372) 1.485 6.738 ( 0.254 0.000 -0.591) 0.643 6.742 ( -0.104 0.000 -0.253) 0.274 8.193 ( 0.586 0.000 0.803) 0.994 8.200 ( -0.136 0.000 0.607) 0.622 8.210 ( 0.342 0.000 -0.926) 0.987 8.213 ( 0.079 0.000 -0.660) 0.665 8.368 ( -0.004 0.000 0.304) 0.304 8.369 ( -0.134 0.000 0.276) 0.307 8.370 ( 0.199 0.000 0.247) 0.317 8.374 ( -0.208 0.000 -0.039) 0.212 8.389 ( 0.170 0.000 0.002) 0.170 8.392 ( -0.116 0.000 0.412) 0.428 8.395 ( 0.483 0.000 -0.392) 0.623 8.403 ( -0.332 0.000 -0.567) 0.657 9.802 ( 0.333 0.000 0.531) 0.627 9.803 ( 0.221 0.000 0.592) 0.632 9.813 ( -0.802 0.000 -0.545) 0.969 9.814 ( -0.894 0.000 -0.560) 1.054 10.685 ( -0.051 0.000 0.048) 0.070 10.686 ( -0.090 0.000 0.136) 0.163 10.687 ( 0.015 0.000 -0.083) 0.084 10.688 ( -0.152 0.000 -0.114) 0.190 10.737 ( 0.160 0.000 0.126) 0.204 10.739 ( 0.171 0.000 -0.115) 0.206 10.739 ( -0.077 0.000 0.164) 0.182 10.742 ( -0.098 0.000 -0.108) 0.146 11.100 ( 0.116 0.000 0.073) 0.137 11.101 ( 0.068 0.000 0.011) 0.069 11.102 ( -0.090 0.000 -0.049) 0.102 11.103 ( -0.041 0.000 -0.176) 0.181 11.202 ( 0.121 0.000 0.119) 0.170 11.204 ( 0.155 0.000 -0.094) 0.181 11.204 ( -0.145 0.000 0.169) 0.223 11.207 ( -0.184 0.000 -0.118) 0.218 11.372 ( 0.006 0.000 0.382) 0.382 11.372 ( -0.010 0.000 0.434) 0.434 11.379 ( 0.120 0.000 -0.358) 0.378 11.382 ( -0.125 0.000 -0.489) 0.505 11.536 ( 0.254 0.000 0.181) 0.312 11.540 ( 0.108 0.000 -0.233) 0.257 11.541 ( -0.272 0.000 0.089) 0.286 11.543 ( -0.117 0.000 -0.027) 0.120 11.875 ( 0.206 0.000 -0.070) 0.218 11.875 ( 0.074 0.000 -0.092) 0.118 11.877 ( -0.061 0.000 0.047) 0.077 11.879 ( -0.193 0.000 -0.188) 0.270 11.902 ( 0.027 0.000 0.433) 0.434 11.902 ( -0.016 0.000 0.435) 0.435 11.910 ( 0.064 0.000 -0.389) 0.394 11.911 ( -0.054 0.000 -0.466) 0.469 12.522 ( 0.042 0.000 0.018) 0.045 12.522 ( 0.094 0.000 0.003) 0.094 12.523 ( -0.022 0.000 0.099) 0.102 12.524 ( -0.081 0.000 -0.026) 0.085 12.697 ( 0.054 0.000 0.188) 0.195 12.699 ( -0.091 0.000 -0.074) 0.117 12.699 ( 0.145 0.000 -0.155) 0.213 12.702 ( -0.159 0.000 -0.332) 0.368 12.821 ( 0.025 0.000 0.192) 0.194 12.821 ( -0.027 0.000 0.267) 0.269 12.824 ( 0.134 0.000 -0.137) 0.191 12.827 ( -0.134 0.000 -0.275) 0.306 13.245 ( 0.135 0.000 0.152) 0.203 13.246 ( 0.006 0.000 0.069) 0.069 13.246 ( -0.017 0.000 0.134) 0.135 13.247 ( -0.146 0.000 0.002) 0.146 13.351 ( 0.313 0.000 0.501) 0.591 13.358 ( -0.327 0.000 0.487) 0.587 13.363 ( 0.280 0.000 -0.664) 0.720 13.369 ( -0.326 0.000 -0.642) 0.720 13.532 ( 0.299 0.000 0.275) 0.407 13.538 ( -0.260 0.000 0.097) 0.278 13.539 ( 0.111 0.000 -0.346) 0.363 13.540 ( -0.002 0.000 -0.066) 0.066 13.586 ( 0.209 0.000 0.351) 0.409 13.589 ( 0.406 0.000 0.035) 0.407 13.592 ( -0.448 0.000 0.596) 0.746 13.600 ( -0.732 0.000 -0.156) 0.749 ======================= Grid point 55 (22/27) ======================= q-point: ( 0.00 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 0.000 9.769 9.406) 13.561 0.613 ( 0.000 5.750 11.945) 13.257 0.725 ( 0.000 5.943 -8.125) 10.066 0.798 ( 0.000 4.665 -3.860) 6.055 0.935 ( 0.000 -7.320 -1.386) 7.450 0.981 ( 0.000 -3.890 -3.540) 5.260 1.026 ( 0.000 -6.268 4.796) 7.892 1.092 ( 0.000 -2.978 -2.395) 3.822 1.152 ( 0.000 6.135 12.934) 14.315 1.254 ( 0.000 -4.150 1.713) 4.489 1.302 ( 0.000 -4.309 -1.898) 4.709 1.341 ( 0.000 1.456 -4.620) 4.844 1.425 ( 0.000 -1.342 2.294) 2.658 1.442 ( 0.000 1.830 0.918) 2.047 1.480 ( 0.000 0.635 -2.374) 2.457 1.482 ( 0.000 0.836 -1.488) 1.706 1.558 ( 0.000 -1.592 2.863) 3.276 1.564 ( 0.000 -0.703 6.319) 6.358 1.613 ( 0.000 0.075 5.390) 5.391 1.632 ( 0.000 -5.026 -2.791) 5.749 1.638 ( 0.000 2.261 -0.262) 2.277 1.710 ( 0.000 -2.874 -3.578) 4.589 1.726 ( 0.000 -3.239 3.506) 4.773 1.794 ( 0.000 -0.873 -2.902) 3.030 1.961 ( 0.000 3.428 0.542) 3.470 1.983 ( 0.000 2.541 -1.311) 2.859 1.997 ( 0.000 2.061 0.805) 2.212 2.004 ( 0.000 0.762 -0.032) 0.763 2.098 ( 0.000 1.521 3.081) 3.436 2.148 ( 0.000 -1.314 5.263) 5.425 2.150 ( 0.000 -0.260 -1.366) 1.390 2.208 ( 0.000 -1.664 -0.127) 1.668 2.489 ( 0.000 0.414 3.606) 3.630 2.502 ( 0.000 -0.527 2.996) 3.042 2.547 ( 0.000 -1.836 -1.475) 2.355 2.557 ( 0.000 -2.171 -3.131) 3.810 2.750 ( 0.000 -1.058 5.705) 5.802 2.814 ( 0.000 -2.891 5.172) 5.925 2.836 ( 0.000 0.247 1.984) 2.000 2.843 ( 0.000 0.357 -3.349) 3.368 2.962 ( 0.000 0.800 -0.954) 1.245 2.967 ( 0.000 -0.098 -0.066) 0.118 2.968 ( 0.000 -0.516 3.897) 3.931 3.009 ( 0.000 -1.249 -0.064) 1.251 3.040 ( 0.000 2.964 1.628) 3.382 3.051 ( 0.000 2.273 4.096) 4.685 3.055 ( 0.000 2.385 -1.208) 2.673 3.103 ( 0.000 0.832 0.297) 0.883 3.245 ( 0.000 0.875 -3.102) 3.223 3.299 ( 0.000 -2.224 -4.567) 5.080 3.328 ( 0.000 -0.265 -8.492) 8.496 3.360 ( 0.000 -2.624 -6.305) 6.830 3.449 ( 0.000 3.421 0.433) 3.448 3.478 ( 0.000 1.795 -2.739) 3.275 3.574 ( 0.000 -2.330 1.061) 2.560 3.607 ( 0.000 -2.463 -2.328) 3.389 3.729 ( 0.000 0.806 0.503) 0.950 3.748 ( 0.000 1.252 0.424) 1.321 3.755 ( 0.000 1.516 -1.972) 2.488 3.791 ( 0.000 0.228 -3.084) 3.092 3.989 ( 0.000 0.107 0.099) 0.146 3.992 ( 0.000 0.810 0.292) 0.861 4.001 ( 0.000 0.000 -1.038) 1.038 4.001 ( 0.000 0.740 -0.462) 0.872 4.034 ( 0.000 1.916 0.425) 1.962 4.051 ( 0.000 2.768 -1.296) 3.056 4.133 ( 0.000 -1.875 2.263) 2.939 4.163 ( 0.000 -1.851 -0.693) 1.977 5.321 ( 0.000 2.350 1.039) 2.569 5.343 ( 0.000 2.421 -1.115) 2.666 5.462 ( 0.000 -4.290 0.883) 4.380 5.478 ( 0.000 -3.956 -0.784) 4.033 5.844 ( 0.000 2.588 0.723) 2.687 5.859 ( 0.000 2.332 -0.826) 2.474 5.903 ( 0.000 1.217 0.629) 1.370 5.904 ( 0.000 -0.523 -0.152) 0.545 5.905 ( 0.000 -0.561 -0.289) 0.631 5.913 ( 0.000 1.340 -0.321) 1.378 5.970 ( 0.000 -1.043 0.443) 1.134 5.975 ( 0.000 -1.537 -0.078) 1.539 6.594 ( 0.000 0.972 0.410) 1.055 6.597 ( 0.000 0.309 -0.074) 0.318 6.613 ( 0.000 0.492 -0.259) 0.556 6.614 ( 0.000 -0.538 0.414) 0.679 6.617 ( 0.000 1.027 -0.419) 1.109 6.620 ( 0.000 -0.439 -0.187) 0.477 6.653 ( 0.000 -0.857 0.366) 0.932 6.660 ( 0.000 -0.663 -0.393) 0.770 6.699 ( 0.000 0.438 2.198) 2.242 6.728 ( 0.000 0.066 -0.898) 0.901 6.731 ( 0.000 -1.139 1.079) 1.569 6.738 ( 0.000 -0.352 0.342) 0.491 8.180 ( 0.000 0.498 0.801) 0.943 8.197 ( 0.000 -0.099 0.272) 0.289 8.198 ( 0.000 0.027 -1.008) 1.008 8.203 ( 0.000 -0.323 -0.329) 0.461 8.363 ( 0.000 -0.209 0.703) 0.733 8.365 ( 0.000 -0.449 0.353) 0.571 8.370 ( 0.000 -0.241 -0.150) 0.284 8.374 ( 0.000 -0.349 -0.369) 0.507 8.387 ( 0.000 0.496 0.249) 0.555 8.394 ( 0.000 0.550 -0.410) 0.686 8.395 ( 0.000 0.073 0.539) 0.544 8.407 ( 0.000 -0.128 -0.635) 0.648 9.802 ( 0.000 0.051 1.766) 1.767 9.805 ( 0.000 -0.073 1.811) 1.813 9.838 ( 0.000 0.057 -1.794) 1.795 9.840 ( 0.000 -0.056 -1.741) 1.742 10.688 ( 0.000 0.018 0.038) 0.042 10.689 ( 0.000 0.093 -0.116) 0.149 10.689 ( 0.000 -0.038 0.217) 0.221 10.693 ( 0.000 -0.075 -0.140) 0.159 10.733 ( 0.000 0.139 0.077) 0.158 10.735 ( 0.000 0.120 -0.125) 0.173 10.739 ( 0.000 -0.116 0.177) 0.211 10.742 ( 0.000 -0.155 -0.106) 0.188 11.097 ( 0.000 0.046 0.205) 0.210 11.099 ( 0.000 -0.038 0.210) 0.213 11.103 ( 0.000 0.015 -0.373) 0.374 11.104 ( 0.000 -0.007 -0.230) 0.230 11.200 ( 0.000 0.087 0.179) 0.199 11.203 ( 0.000 0.210 -0.158) 0.263 11.206 ( 0.000 -0.177 0.260) 0.315 11.210 ( 0.000 -0.128 -0.181) 0.222 11.372 ( 0.000 0.028 0.315) 0.316 11.372 ( 0.000 0.010 0.533) 0.533 11.378 ( 0.000 0.151 -0.286) 0.323 11.383 ( 0.000 -0.096 -0.574) 0.582 11.533 ( 0.000 0.202 0.272) 0.338 11.539 ( 0.000 0.130 -0.387) 0.409 11.543 ( 0.000 -0.245 0.225) 0.332 11.546 ( 0.000 -0.169 -0.082) 0.188 11.871 ( 0.000 0.135 0.091) 0.163 11.875 ( 0.000 0.171 -0.263) 0.314 11.877 ( 0.000 -0.104 0.193) 0.220 11.882 ( 0.000 -0.124 -0.329) 0.351 11.902 ( 0.000 0.106 0.327) 0.344 11.903 ( 0.000 0.051 0.355) 0.359 11.908 ( 0.000 -0.068 -0.232) 0.241 11.910 ( 0.000 -0.160 -0.439) 0.467 12.520 ( 0.000 0.047 0.074) 0.088 12.522 ( 0.000 0.104 -0.092) 0.139 12.523 ( 0.000 -0.044 0.188) 0.193 12.525 ( 0.000 -0.038 -0.087) 0.095 12.696 ( 0.000 -0.010 0.435) 0.435 12.696 ( 0.000 -0.011 0.151) 0.152 12.702 ( 0.000 0.085 -0.440) 0.448 12.705 ( 0.000 -0.055 -0.507) 0.510 12.820 ( 0.000 -0.026 0.151) 0.153 12.821 ( 0.000 -0.059 0.325) 0.330 12.822 ( 0.000 0.097 -0.062) 0.115 12.828 ( 0.000 -0.157 -0.379) 0.410 13.243 ( 0.000 0.069 0.315) 0.322 13.246 ( 0.000 -0.068 0.309) 0.316 13.247 ( 0.000 0.079 -0.097) 0.125 13.250 ( 0.000 -0.072 -0.135) 0.154 13.348 ( 0.000 0.383 0.623) 0.732 13.363 ( 0.000 -0.270 0.593) 0.652 13.364 ( 0.000 0.603 -0.988) 1.157 13.377 ( 0.000 -0.057 -0.826) 0.828 13.527 ( 0.000 0.136 0.398) 0.421 13.535 ( 0.000 -0.246 0.334) 0.414 13.537 ( 0.000 0.153 -0.626) 0.644 13.542 ( 0.000 -0.058 -0.354) 0.359 13.586 ( 0.000 0.275 0.421) 0.503 13.590 ( 0.000 0.520 0.009) 0.520 13.601 ( 0.000 -0.404 0.893) 0.981 13.617 ( 0.000 -0.752 -0.632) 0.982 ======================= Grid point 56 (23/27) ======================= q-point: ( 0.20 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 2.336 -3.011 12.438) 13.009 0.700 ( 0.104 -2.727 -4.336) 5.123 0.819 ( 11.563 3.968 6.114) 13.668 0.908 ( -1.704 -7.675 -1.817) 8.069 0.936 ( 7.781 2.867 -2.318) 8.611 0.951 ( -0.117 -2.362 -2.554) 3.480 1.067 ( 2.150 -1.613 3.722) 4.591 1.109 ( 2.223 -0.905 0.754) 2.516 1.159 ( 0.204 1.131 6.408) 6.510 1.227 ( -2.588 -3.656 0.746) 4.541 1.281 ( 0.712 1.842 0.638) 2.076 1.328 ( -1.327 1.905 -1.232) 2.628 1.436 ( -0.038 2.385 -1.062) 2.611 1.456 ( 0.416 -0.687 -2.752) 2.867 1.480 ( 2.230 -0.117 4.191) 4.749 1.505 ( 1.617 0.420 3.123) 3.542 1.550 ( 0.215 -1.653 0.813) 1.855 1.575 ( -1.179 -1.328 1.022) 2.049 1.583 ( -0.630 -2.101 -2.703) 3.481 1.625 ( 0.648 0.393 1.244) 1.457 1.659 ( 0.976 -0.678 -0.028) 1.189 1.674 ( -2.484 -1.018 -3.460) 4.379 1.760 ( 1.286 -0.088 2.561) 2.867 1.795 ( -0.300 0.138 -1.045) 1.096 1.977 ( 1.327 1.431 1.160) 2.270 1.992 ( 0.177 1.126 0.227) 1.162 1.998 ( -0.214 1.959 0.033) 1.971 2.005 ( 0.552 1.067 -1.106) 1.633 2.116 ( 2.055 0.421 4.003) 4.519 2.160 ( 1.288 -0.491 5.305) 5.481 2.179 ( 2.650 -0.467 -0.454) 2.729 2.221 ( 1.352 -0.590 0.357) 1.517 2.444 ( -3.960 0.832 2.607) 4.814 2.477 ( -2.579 -0.759 0.815) 2.809 2.511 ( -4.788 -1.329 -1.539) 5.202 2.526 ( -2.590 -1.884 -1.381) 3.488 2.756 ( 1.070 -0.480 4.868) 5.007 2.817 ( 0.030 -2.804 5.284) 5.982 2.830 ( -0.263 0.356 -0.816) 0.928 2.844 ( 0.507 0.423 0.138) 0.675 2.945 ( -1.954 -0.934 2.839) 3.571 2.954 ( -1.534 -0.533 0.185) 1.634 2.956 ( -0.884 0.236 -1.024) 1.373 2.985 ( -1.691 -0.701 -0.291) 1.854 3.031 ( -1.173 2.429 0.911) 2.847 3.038 ( -0.991 2.501 3.123) 4.122 3.052 ( -0.600 2.287 0.233) 2.376 3.077 ( -2.208 0.786 1.424) 2.743 3.248 ( 0.353 0.339 -3.477) 3.511 3.286 ( -1.095 -1.763 -5.212) 5.610 3.311 ( -1.252 -0.765 -7.121) 7.271 3.338 ( -1.692 -1.929 -7.096) 7.546 3.478 ( 1.556 3.251 -0.535) 3.644 3.481 ( 2.982 3.189 -0.806) 4.440 3.634 ( 3.159 -2.801 -0.552) 4.258 3.640 ( 3.070 -2.070 -0.441) 3.729 3.686 ( -2.606 0.257 -1.046) 2.820 3.705 ( -3.555 0.911 -2.366) 4.366 3.769 ( 0.770 0.461 1.707) 1.929 3.810 ( 0.408 0.822 -1.997) 2.198 3.983 ( -0.458 0.312 0.707) 0.899 3.992 ( 0.256 0.466 0.597) 0.799 4.000 ( 0.117 0.869 -0.614) 1.071 4.015 ( 0.560 0.851 -1.314) 1.662 4.028 ( -0.314 0.717 0.216) 0.812 4.042 ( -0.444 1.702 -0.906) 1.978 4.114 ( -1.745 -1.333 1.664) 2.755 4.141 ( -2.072 -1.617 -0.819) 2.752 5.347 ( 2.544 1.834 0.605) 3.194 5.360 ( 1.792 1.976 -0.729) 2.765 5.464 ( -0.033 -3.762 0.423) 3.786 5.475 ( -0.444 -3.356 -0.654) 3.448 5.830 ( -0.855 1.831 0.368) 2.054 5.839 ( -1.165 1.820 -0.440) 2.205 5.882 ( -1.552 0.185 0.944) 1.826 5.900 ( -1.253 0.702 -0.795) 1.641 5.928 ( 1.466 0.092 -0.013) 1.469 5.931 ( 1.706 0.404 -0.309) 1.781 5.972 ( -0.217 -0.859 0.140) 0.897 5.973 ( 0.199 -0.661 0.049) 0.692 6.599 ( 0.402 0.920 0.531) 1.136 6.606 ( 0.711 0.376 -0.262) 0.845 6.621 ( 0.581 0.106 -0.065) 0.594 6.622 ( 0.585 0.294 -0.160) 0.674 6.630 ( 1.302 -0.029 -0.070) 1.304 6.633 ( 1.075 -0.338 -0.222) 1.149 6.650 ( -0.004 -0.495 0.353) 0.608 6.656 ( -0.225 -0.332 -0.204) 0.450 6.704 ( 0.443 0.203 2.024) 2.081 6.728 ( -0.083 -0.585 0.416) 0.723 6.732 ( 0.059 -0.532 -0.154) 0.557 6.735 ( -0.197 -0.459 0.362) 0.616 8.185 ( 0.502 0.447 0.759) 1.014 8.199 ( 0.202 -0.039 0.292) 0.358 8.202 ( 0.375 -0.007 -0.907) 0.982 8.206 ( 0.276 -0.308 -0.355) 0.545 8.362 ( -0.019 -0.352 0.650) 0.739 8.366 ( -0.002 -0.254 0.322) 0.410 8.370 ( 0.049 -0.122 -0.077) 0.153 8.375 ( 0.034 -0.281 -0.521) 0.593 8.388 ( 0.105 0.362 0.333) 0.503 8.394 ( 0.002 0.312 0.029) 0.313 8.396 ( 0.092 0.280 0.089) 0.307 8.406 ( -0.071 -0.108 -0.606) 0.619 9.801 ( -0.095 0.021 1.458) 1.462 9.803 ( -0.130 -0.031 1.456) 1.462 9.830 ( -0.775 0.031 -1.432) 1.629 9.832 ( -0.796 -0.028 -1.447) 1.651 10.687 ( -0.093 -0.003 0.062) 0.112 10.688 ( -0.133 0.007 0.101) 0.167 10.689 ( -0.086 0.057 -0.030) 0.107 10.691 ( -0.159 -0.054 -0.139) 0.218 10.735 ( 0.126 0.109 0.090) 0.189 10.737 ( 0.128 0.087 -0.108) 0.189 10.739 ( 0.017 -0.087 0.161) 0.184 10.742 ( 0.004 -0.125 -0.105) 0.164 11.098 ( 0.082 0.036 0.167) 0.190 11.100 ( 0.057 -0.034 0.156) 0.169 11.103 ( -0.037 -0.010 -0.255) 0.258 11.103 ( -0.023 0.013 -0.241) 0.242 11.200 ( 0.045 0.064 0.185) 0.201 11.203 ( 0.041 0.166 -0.132) 0.216 11.205 ( -0.065 -0.130 0.222) 0.265 11.209 ( -0.088 -0.089 -0.180) 0.219 11.372 ( 0.002 0.025 0.359) 0.360 11.372 ( -0.004 0.017 0.481) 0.481 11.378 ( 0.048 0.127 -0.309) 0.338 11.383 ( -0.057 -0.072 -0.544) 0.552 11.534 ( 0.112 0.165 0.238) 0.310 11.539 ( 0.023 0.089 -0.331) 0.344 11.542 ( -0.046 -0.211 0.159) 0.269 11.545 ( -0.139 -0.130 -0.056) 0.199 11.873 ( 0.114 0.108 0.054) 0.166 11.875 ( 0.035 0.151 -0.220) 0.269 11.877 ( -0.005 -0.076 0.152) 0.170 11.881 ( -0.085 -0.092 -0.291) 0.316 11.902 ( 0.009 0.098 0.329) 0.343 11.903 ( 0.001 0.051 0.350) 0.353 11.908 ( 0.029 -0.082 -0.251) 0.265 11.910 ( -0.024 -0.157 -0.418) 0.447 12.521 ( 0.046 0.031 0.075) 0.093 12.522 ( 0.021 0.081 -0.061) 0.104 12.523 ( 0.006 -0.026 0.151) 0.153 12.525 ( -0.036 -0.028 -0.073) 0.086 12.696 ( 0.021 -0.015 0.343) 0.344 12.697 ( 0.055 -0.019 0.120) 0.134 12.701 ( -0.074 0.091 -0.356) 0.375 12.705 ( -0.087 -0.038 -0.467) 0.476 12.820 ( 0.026 -0.014 0.153) 0.156 12.821 ( 0.001 -0.047 0.300) 0.304 12.823 ( 0.050 0.072 -0.076) 0.116 12.828 ( -0.060 -0.134 -0.340) 0.370 13.243 ( 0.054 0.049 0.286) 0.295 13.246 ( 0.005 -0.044 0.248) 0.251 13.246 ( -0.029 0.044 -0.040) 0.066 13.249 ( -0.067 -0.043 -0.115) 0.140 13.350 ( 0.119 0.314 0.592) 0.681 13.361 ( -0.155 -0.212 0.565) 0.623 13.364 ( 0.024 0.481 -0.887) 1.009 13.375 ( -0.215 -0.041 -0.781) 0.811 13.529 ( 0.164 0.123 0.375) 0.427 13.536 ( 0.064 -0.216 0.262) 0.346 13.538 ( 0.077 0.113 -0.520) 0.537 13.542 ( -0.017 -0.010 -0.310) 0.310 13.585 ( -0.010 0.213 0.390) 0.444 13.589 ( -0.050 0.413 0.029) 0.417 13.598 ( -0.321 -0.324 0.780) 0.904 13.610 ( -0.592 -0.547 -0.400) 0.900 ======================= Grid point 57 (24/27) ======================= q-point: ( 0.40 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 8.432 -11.684 9.511) 17.265 0.730 ( 2.511 -8.197 1.346) 8.678 0.815 ( -5.679 -6.923 1.496) 9.079 0.829 ( -5.711 -11.749 -1.259) 13.124 1.025 ( 2.224 -0.028 4.050) 4.621 1.045 ( 0.723 -1.287 2.155) 2.612 1.102 ( -0.423 -3.703 0.875) 3.828 1.136 ( -2.665 -2.545 -1.564) 4.003 1.162 ( 8.349 0.831 4.038) 9.311 1.256 ( 2.309 2.905 -1.488) 3.998 1.305 ( -0.589 -0.017 -2.205) 2.282 1.342 ( 1.178 4.762 -1.890) 5.257 1.454 ( 1.836 3.036 -0.263) 3.557 1.462 ( 3.175 1.973 -0.142) 3.741 1.497 ( -0.527 3.284 4.627) 5.699 1.536 ( 0.886 -0.951 1.012) 1.647 1.571 ( 1.950 -0.328 -0.474) 2.033 1.581 ( 1.392 -0.817 -0.299) 1.642 1.602 ( -0.631 -1.805 -1.622) 2.508 1.606 ( -2.937 0.839 -2.554) 3.982 1.648 ( 2.451 2.985 1.321) 4.082 1.686 ( 3.823 3.251 -1.408) 5.213 1.737 ( -3.965 2.452 2.545) 5.311 1.779 ( -2.851 0.712 -1.317) 3.220 1.984 ( 0.110 0.504 1.089) 1.205 1.994 ( -0.035 0.159 0.566) 0.589 1.998 ( 0.649 0.194 0.225) 0.714 2.015 ( -0.270 0.223 -1.145) 1.197 2.174 ( 3.443 0.043 4.578) 5.729 2.195 ( 2.055 -0.126 5.077) 5.478 2.225 ( 1.044 -0.675 3.493) 3.708 2.238 ( -0.643 0.147 2.389) 2.478 2.384 ( -0.127 0.956 -0.577) 1.124 2.405 ( -3.094 0.666 -2.448) 4.002 2.424 ( -3.469 -0.599 -0.708) 3.590 2.449 ( -4.892 -1.028 -1.805) 5.315 2.788 ( 1.868 -1.390 4.831) 5.362 2.812 ( -0.577 -2.721 5.530) 6.190 2.840 ( 1.506 -0.463 0.426) 1.632 2.867 ( 1.139 -0.323 -0.720) 1.385 2.900 ( -2.087 -1.597 1.153) 2.870 2.916 ( -1.888 -0.040 1.839) 2.636 2.936 ( -0.339 -0.143 -2.148) 2.180 2.957 ( -1.759 -0.354 -2.020) 2.702 3.004 ( -0.706 2.544 2.021) 3.324 3.014 ( -1.364 2.488 2.385) 3.706 3.041 ( -0.200 1.568 1.532) 2.201 3.047 ( -0.806 1.163 2.130) 2.557 3.256 ( 0.463 -0.159 -4.645) 4.671 3.268 ( -0.752 -0.741 -5.548) 5.647 3.297 ( 0.079 -0.792 -6.520) 6.568 3.311 ( -1.139 -1.051 -6.980) 7.150 3.529 ( 3.372 1.655 0.105) 3.758 3.549 ( 3.763 2.035 -1.827) 4.652 3.602 ( -3.885 1.200 -0.018) 4.066 3.626 ( -4.010 1.062 -2.249) 4.719 3.705 ( 3.775 -1.096 0.902) 4.033 3.725 ( 3.492 -2.057 -0.908) 4.153 3.763 ( -1.629 0.149 1.556) 2.258 3.789 ( -2.552 0.082 -0.812) 2.680 3.979 ( 0.119 -0.104 1.485) 1.493 3.988 ( -0.778 0.046 1.218) 1.446 4.002 ( 0.397 0.857 -0.474) 1.057 4.012 ( -0.544 1.211 -0.826) 1.563 4.037 ( 1.310 -0.575 0.108) 1.435 4.054 ( 1.135 0.209 -0.915) 1.473 4.076 ( -1.756 -0.412 0.117) 1.808 4.096 ( -2.329 -0.535 -1.260) 2.701 5.404 ( 2.682 0.551 -0.040) 2.738 5.406 ( 3.110 0.387 -0.240) 3.143 5.448 ( -1.688 -1.593 0.207) 2.330 5.456 ( -1.750 -1.833 -0.673) 2.621 5.826 ( 0.488 0.656 0.376) 0.900 5.834 ( 0.836 1.266 -0.398) 1.569 5.848 ( -1.716 0.109 0.870) 1.928 5.865 ( -2.104 0.540 -0.723) 2.289 5.953 ( 1.016 0.172 0.168) 1.044 5.958 ( 0.955 0.073 -0.216) 0.982 5.968 ( -0.245 0.018 -0.003) 0.245 5.973 ( -0.287 -0.186 -0.367) 0.501 6.609 ( 0.648 0.464 0.440) 0.910 6.617 ( 0.493 0.296 -0.354) 0.675 6.622 ( -0.491 -0.018 0.097) 0.501 6.626 ( -0.306 0.059 -0.318) 0.445 6.650 ( 0.705 -0.116 0.375) 0.807 6.652 ( 0.628 -0.009 0.307) 0.699 6.660 ( 0.591 -0.031 -0.382) 0.704 6.661 ( 0.507 -0.034 -0.247) 0.565 6.714 ( 0.550 -0.123 1.641) 1.735 6.723 ( -0.406 -0.418 1.205) 1.338 6.732 ( 0.028 -0.534 -0.244) 0.588 6.733 ( -0.039 -0.753 -0.104) 0.761 8.196 ( 0.500 0.304 0.624) 0.856 8.202 ( -0.049 0.119 0.438) 0.456 8.209 ( 0.277 -0.113 -0.704) 0.765 8.211 ( 0.134 -0.238 -0.474) 0.547 8.363 ( 0.077 -0.324 0.523) 0.620 8.365 ( -0.094 -0.267 0.378) 0.473 8.372 ( 0.128 0.033 -0.222) 0.259 8.374 ( -0.097 -0.059 -0.459) 0.472 8.391 ( 0.155 0.160 0.353) 0.417 8.393 ( -0.071 0.120 0.375) 0.400 8.399 ( 0.232 0.287 -0.333) 0.497 8.403 ( -0.213 0.032 -0.494) 0.539 9.802 ( 0.279 -0.033 0.634) 0.694 9.803 ( 0.276 0.036 0.496) 0.569 9.813 ( -0.837 -0.018 -0.483) 0.967 9.815 ( -0.852 0.028 -0.625) 1.057 10.685 ( -0.052 -0.023 0.111) 0.125 10.685 ( -0.078 -0.002 0.104) 0.130 10.687 ( -0.024 0.046 -0.095) 0.108 10.688 ( -0.122 -0.004 -0.130) 0.178 10.737 ( 0.120 0.039 0.122) 0.176 10.739 ( -0.008 -0.034 0.123) 0.128 10.740 ( 0.099 0.026 -0.079) 0.130 10.742 ( -0.057 -0.053 -0.105) 0.131 11.100 ( 0.102 0.013 0.074) 0.127 11.101 ( 0.079 -0.020 0.009) 0.082 11.102 ( -0.070 -0.015 -0.072) 0.101 11.103 ( -0.064 0.009 -0.157) 0.170 11.201 ( 0.087 0.001 0.203) 0.221 11.203 ( -0.092 -0.073 0.216) 0.246 11.205 ( 0.088 0.105 -0.155) 0.207 11.207 ( -0.124 0.008 -0.175) 0.215 11.372 ( 0.008 0.023 0.404) 0.404 11.372 ( -0.009 0.024 0.425) 0.425 11.380 ( 0.083 0.064 -0.376) 0.390 11.381 ( -0.089 -0.011 -0.467) 0.475 11.537 ( 0.194 0.064 0.154) 0.256 11.540 ( -0.009 -0.033 -0.109) 0.114 11.541 ( -0.114 -0.056 -0.024) 0.129 11.542 ( -0.102 -0.072 -0.039) 0.131 11.875 ( 0.127 0.035 -0.018) 0.133 11.876 ( 0.048 0.072 -0.091) 0.126 11.877 ( 0.005 0.018 0.004) 0.019 11.879 ( -0.146 -0.009 -0.196) 0.244 11.902 ( 0.015 0.077 0.334) 0.343 11.903 ( -0.010 0.058 0.342) 0.347 11.909 ( 0.048 -0.114 -0.301) 0.325 11.910 ( -0.044 -0.143 -0.364) 0.393 12.522 ( 0.050 -0.004 0.082) 0.096 12.522 ( -0.009 -0.008 0.081) 0.081 12.523 ( 0.041 0.044 -0.014) 0.061 12.524 ( -0.057 0.005 -0.048) 0.075 12.697 ( 0.051 -0.016 0.189) 0.196 12.698 ( -0.003 -0.040 0.042) 0.058 12.701 ( 0.032 0.080 -0.248) 0.262 12.702 ( -0.128 0.005 -0.350) 0.373 12.821 ( 0.025 0.002 0.182) 0.183 12.821 ( -0.011 -0.017 0.243) 0.244 12.824 ( 0.099 0.001 -0.140) 0.171 12.826 ( -0.101 -0.075 -0.244) 0.275 13.244 ( 0.075 -0.016 0.218) 0.232 13.246 ( -0.047 -0.020 0.093) 0.106 13.246 ( 0.049 0.020 0.092) 0.106 13.248 ( -0.100 0.019 -0.045) 0.111 13.353 ( 0.212 0.142 0.540) 0.598 13.357 ( -0.232 -0.058 0.531) 0.582 13.366 ( 0.148 0.241 -0.752) 0.804 13.370 ( -0.256 0.046 -0.720) 0.766 13.533 ( 0.240 0.056 0.296) 0.385 13.536 ( -0.078 -0.118 0.207) 0.250 13.540 ( 0.084 0.069 -0.348) 0.365 13.541 ( -0.069 0.068 -0.236) 0.255 13.586 ( 0.134 0.067 0.386) 0.414 13.590 ( 0.224 0.122 0.013) 0.255 13.591 ( -0.339 -0.134 0.554) 0.663 13.598 ( -0.567 -0.208 -0.129) 0.617 ======================= Grid point 60 (25/27) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 0.000 -3.654 7.582) 8.417 0.729 ( 0.000 3.654 7.582) 8.417 0.792 ( 0.000 -0.104 4.717) 4.719 0.792 ( 0.000 0.104 4.717) 4.719 0.904 ( 0.000 -0.328 -4.587) 4.599 0.904 ( 0.000 0.328 -4.587) 4.599 0.954 ( 0.000 -8.216 -6.734) 10.623 0.954 ( 0.000 8.216 -6.734) 10.623 1.240 ( 0.000 -1.404 4.739) 4.943 1.240 ( 0.000 1.404 4.739) 4.943 1.295 ( 0.000 -4.081 -1.205) 4.255 1.295 ( 0.000 4.081 -1.205) 4.255 1.431 ( 0.000 -1.912 4.678) 5.054 1.431 ( 0.000 1.912 4.678) 5.054 1.514 ( 0.000 -2.040 4.636) 5.065 1.514 ( 0.000 2.040 4.636) 5.065 1.527 ( 0.000 -2.832 -4.195) 5.061 1.527 ( 0.000 2.832 -4.195) 5.061 1.599 ( 0.000 -1.974 -2.186) 2.946 1.599 ( 0.000 1.974 -2.186) 2.946 1.661 ( 0.000 -2.810 5.128) 5.847 1.661 ( 0.000 2.810 5.128) 5.847 1.745 ( 0.000 -3.368 -2.906) 4.448 1.745 ( 0.000 3.368 -2.906) 4.448 2.006 ( 0.000 -1.028 0.969) 1.413 2.006 ( 0.000 1.028 0.969) 1.413 2.018 ( 0.000 -0.432 0.142) 0.454 2.018 ( 0.000 0.432 0.142) 0.454 2.126 ( 0.000 -0.959 3.112) 3.256 2.126 ( 0.000 0.959 3.112) 3.256 2.165 ( 0.000 -2.335 0.330) 2.359 2.165 ( 0.000 2.335 0.330) 2.359 2.499 ( 0.000 -0.388 1.780) 1.822 2.499 ( 0.000 0.388 1.780) 1.822 2.523 ( 0.000 -0.321 -0.624) 0.702 2.523 ( 0.000 0.321 -0.624) 0.702 2.764 ( 0.000 -2.211 5.390) 5.826 2.764 ( 0.000 2.211 5.390) 5.826 2.849 ( 0.000 -0.232 -2.277) 2.289 2.849 ( 0.000 0.232 -2.277) 2.289 2.953 ( 0.000 -0.273 2.349) 2.365 2.953 ( 0.000 0.273 2.349) 2.365 2.987 ( 0.000 -0.947 -0.765) 1.218 2.987 ( 0.000 0.947 -0.765) 1.218 3.075 ( 0.000 -0.102 3.542) 3.543 3.075 ( 0.000 0.102 3.542) 3.543 3.094 ( 0.000 -1.888 -0.169) 1.896 3.094 ( 0.000 1.888 -0.169) 1.896 3.266 ( 0.000 -1.475 -4.537) 4.771 3.266 ( 0.000 1.475 -4.537) 4.771 3.327 ( 0.000 -0.433 -7.644) 7.656 3.327 ( 0.000 0.433 -7.644) 7.656 3.517 ( 0.000 -3.752 0.820) 3.840 3.517 ( 0.000 3.752 0.820) 3.840 3.543 ( 0.000 -4.208 -1.958) 4.641 3.543 ( 0.000 4.208 -1.958) 4.641 3.747 ( 0.000 -0.659 0.304) 0.726 3.747 ( 0.000 0.659 0.304) 0.726 3.782 ( 0.000 -0.768 -2.808) 2.911 3.782 ( 0.000 0.768 -2.808) 2.911 3.992 ( 0.000 -0.285 0.107) 0.304 3.992 ( 0.000 0.285 0.107) 0.304 4.002 ( 0.000 -0.077 -0.799) 0.803 4.002 ( 0.000 0.077 -0.799) 0.803 4.087 ( 0.000 -3.089 1.690) 3.520 4.087 ( 0.000 3.089 1.690) 3.520 4.114 ( 0.000 -3.469 -1.030) 3.619 4.114 ( 0.000 3.469 -1.030) 3.619 5.381 ( 0.000 -4.247 1.086) 4.384 5.381 ( 0.000 4.247 1.086) 4.384 5.402 ( 0.000 -4.098 -1.036) 4.227 5.402 ( 0.000 4.098 -1.036) 4.227 5.884 ( 0.000 -1.505 0.207) 1.519 5.884 ( 0.000 1.505 0.207) 1.519 5.891 ( 0.000 -0.949 -0.461) 1.055 5.891 ( 0.000 0.949 -0.461) 1.055 5.938 ( 0.000 -2.279 0.473) 2.328 5.938 ( 0.000 2.279 0.473) 2.328 5.944 ( 0.000 -1.752 -0.098) 1.754 5.944 ( 0.000 1.752 -0.098) 1.754 6.603 ( 0.000 -0.545 0.281) 0.614 6.603 ( 0.000 0.545 0.281) 0.614 6.610 ( 0.000 -0.603 -0.446) 0.750 6.610 ( 0.000 0.603 -0.446) 0.750 6.631 ( 0.000 -1.396 0.532) 1.494 6.631 ( 0.000 1.396 0.532) 1.494 6.641 ( 0.000 -1.410 -0.457) 1.482 6.641 ( 0.000 1.410 -0.457) 1.482 6.711 ( 0.000 -0.936 1.745) 1.981 6.711 ( 0.000 0.936 1.745) 1.981 6.732 ( 0.000 -0.286 -0.398) 0.490 6.732 ( 0.000 0.286 -0.398) 0.490 8.191 ( 0.000 -0.592 0.368) 0.697 8.191 ( 0.000 0.592 0.368) 0.697 8.199 ( 0.000 -0.082 -0.463) 0.470 8.199 ( 0.000 0.082 -0.463) 0.470 8.361 ( 0.000 -0.009 0.489) 0.489 8.361 ( 0.000 0.009 0.489) 0.489 8.369 ( 0.000 -0.130 -0.343) 0.367 8.369 ( 0.000 0.130 -0.343) 0.367 8.394 ( 0.000 -0.212 0.409) 0.461 8.394 ( 0.000 0.212 0.409) 0.461 8.402 ( 0.000 -0.376 -0.455) 0.591 8.402 ( 0.000 0.376 -0.455) 0.591 9.803 ( 0.000 -0.078 1.797) 1.799 9.803 ( 0.000 0.078 1.797) 1.799 9.839 ( 0.000 -0.076 -1.771) 1.773 9.839 ( 0.000 0.076 -1.771) 1.773 10.689 ( 0.000 -0.049 0.136) 0.144 10.689 ( 0.000 0.049 0.136) 0.144 10.691 ( 0.000 -0.110 -0.138) 0.176 10.691 ( 0.000 0.110 -0.138) 0.176 10.736 ( 0.000 -0.170 0.110) 0.203 10.736 ( 0.000 0.170 0.110) 0.203 10.738 ( 0.000 -0.204 -0.099) 0.226 10.738 ( 0.000 0.204 -0.099) 0.226 11.098 ( 0.000 -0.060 0.208) 0.217 11.098 ( 0.000 0.060 0.208) 0.217 11.103 ( 0.000 -0.011 -0.301) 0.301 11.103 ( 0.000 0.011 -0.301) 0.301 11.202 ( 0.000 -0.201 0.264) 0.332 11.202 ( 0.000 0.201 0.264) 0.332 11.207 ( 0.000 -0.225 -0.212) 0.310 11.207 ( 0.000 0.225 -0.212) 0.310 11.372 ( 0.000 -0.013 0.434) 0.435 11.372 ( 0.000 0.013 0.434) 0.435 11.381 ( 0.000 -0.169 -0.430) 0.461 11.381 ( 0.000 0.169 -0.430) 0.461 11.538 ( 0.000 -0.319 0.241) 0.400 11.538 ( 0.000 0.319 0.241) 0.400 11.542 ( 0.000 -0.212 -0.243) 0.322 11.542 ( 0.000 0.212 -0.243) 0.322 11.874 ( 0.000 -0.165 0.149) 0.223 11.874 ( 0.000 0.165 0.149) 0.223 11.879 ( 0.000 -0.222 -0.298) 0.372 11.879 ( 0.000 0.222 -0.298) 0.372 11.903 ( 0.000 -0.002 0.201) 0.201 11.903 ( 0.000 0.002 0.201) 0.201 11.907 ( 0.000 -0.114 -0.201) 0.231 11.907 ( 0.000 0.114 -0.201) 0.231 12.522 ( 0.000 -0.073 0.147) 0.164 12.522 ( 0.000 0.073 0.147) 0.164 12.524 ( 0.000 -0.107 -0.104) 0.150 12.524 ( 0.000 0.107 -0.104) 0.150 12.696 ( 0.000 -0.006 0.317) 0.317 12.696 ( 0.000 0.006 0.317) 0.317 12.704 ( 0.000 -0.100 -0.485) 0.495 12.704 ( 0.000 0.100 -0.485) 0.495 12.820 ( 0.000 -0.043 0.239) 0.243 12.820 ( 0.000 0.043 0.239) 0.243 12.825 ( 0.000 -0.194 -0.234) 0.304 12.825 ( 0.000 0.194 -0.234) 0.304 13.244 ( 0.000 -0.096 0.317) 0.331 13.244 ( 0.000 0.096 0.317) 0.331 13.248 ( 0.000 -0.103 -0.116) 0.155 13.248 ( 0.000 0.103 -0.116) 0.155 13.356 ( 0.000 -0.434 0.686) 0.812 13.356 ( 0.000 0.434 0.686) 0.812 13.373 ( 0.000 -0.362 -1.066) 1.126 13.373 ( 0.000 0.362 -1.066) 1.126 13.531 ( 0.000 -0.246 0.404) 0.473 13.531 ( 0.000 0.246 0.404) 0.473 13.540 ( 0.000 -0.147 -0.557) 0.576 13.540 ( 0.000 0.147 -0.557) 0.576 13.593 ( 0.000 -0.485 0.647) 0.809 13.593 ( 0.000 0.485 0.647) 0.809 13.602 ( 0.000 -0.798 -0.235) 0.832 13.602 ( 0.000 0.798 -0.235) 0.832 ======================= Grid point 62 (26/27) ======================= q-point: ( 0.20 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -6.383 0.000 10.324) 12.138 0.696 ( -3.884 -0.000 5.637) 6.846 0.753 ( -6.121 0.000 -8.386) 10.383 0.803 ( -1.319 0.000 -4.133) 4.339 0.970 ( 10.187 -0.000 5.732) 11.689 0.988 ( 5.820 0.000 3.178) 6.631 1.032 ( 3.206 -0.000 -0.662) 3.274 1.045 ( 2.473 0.000 -1.097) 2.705 1.158 ( -2.018 0.000 2.682) 3.356 1.249 ( -0.723 0.000 -4.818) 4.872 1.328 ( 1.709 0.000 3.372) 3.780 1.352 ( 5.785 -0.000 2.932) 6.486 1.441 ( 2.679 0.000 2.484) 3.653 1.458 ( -0.401 0.000 4.178) 4.197 1.477 ( -4.059 0.000 -0.020) 4.059 1.503 ( 0.001 0.000 -1.717) 1.717 1.510 ( 0.665 -0.000 -3.343) 3.409 1.546 ( 1.360 0.000 6.206) 6.354 1.573 ( 1.125 0.000 -3.755) 3.920 1.629 ( 1.701 0.000 2.015) 2.637 1.653 ( 1.321 0.000 -3.488) 3.730 1.682 ( 0.297 0.000 -2.484) 2.502 1.753 ( 2.576 0.000 3.101) 4.031 1.787 ( -0.129 0.000 -0.361) 0.383 1.996 ( -0.728 -0.000 1.721) 1.869 1.999 ( -0.316 0.000 1.091) 1.136 2.020 ( -0.748 0.000 -0.828) 1.116 2.022 ( 0.444 -0.000 -0.568) 0.720 2.118 ( 0.886 0.000 4.017) 4.113 2.159 ( 2.342 -0.000 5.222) 5.723 2.172 ( 2.195 0.000 0.674) 2.296 2.212 ( 2.595 0.000 0.498) 2.643 2.464 ( -2.619 0.000 0.620) 2.691 2.468 ( -3.575 -0.000 2.166) 4.180 2.484 ( -2.973 0.000 -0.990) 3.134 2.505 ( -2.945 0.000 -1.361) 3.244 2.766 ( 0.879 0.000 4.960) 5.037 2.774 ( 0.283 -0.000 5.237) 5.245 2.846 ( -0.644 0.000 -1.295) 1.446 2.847 ( 0.413 -0.000 -2.636) 2.668 2.920 ( -2.339 -0.000 2.511) 3.431 2.946 ( -1.323 0.000 2.476) 2.807 2.964 ( -1.857 0.000 -1.388) 2.318 2.978 ( -1.062 0.000 -0.791) 1.324 3.064 ( -1.968 0.000 1.633) 2.557 3.064 ( -0.881 -0.000 3.363) 3.476 3.075 ( -0.590 0.000 0.977) 1.141 3.079 ( -1.746 0.000 0.592) 1.844 3.256 ( -0.447 0.000 -4.879) 4.900 3.264 ( -0.284 -0.000 -4.296) 4.306 3.303 ( -1.120 0.000 -7.589) 7.672 3.319 ( -1.079 0.000 -6.982) 7.065 3.520 ( 0.770 0.000 -0.372) 0.855 3.537 ( 1.321 0.000 -2.229) 2.591 3.583 ( 4.818 -0.000 1.057) 4.933 3.607 ( 4.431 0.000 -1.182) 4.586 3.691 ( -3.686 0.000 -0.281) 3.697 3.715 ( -3.853 0.000 -2.564) 4.629 3.773 ( 0.645 0.000 1.754) 1.869 3.818 ( 0.546 0.000 -2.396) 2.457 3.985 ( -0.493 0.000 0.641) 0.809 3.997 ( 0.388 0.000 0.864) 0.947 4.003 ( 0.484 0.000 -1.156) 1.253 4.021 ( 1.081 0.000 -1.612) 1.941 4.048 ( -2.494 0.000 2.159) 3.299 4.086 ( -1.962 -0.000 -1.572) 2.515 4.087 ( -1.031 0.000 1.494) 1.815 4.111 ( -0.788 0.000 -0.902) 1.198 5.394 ( 1.285 0.000 0.870) 1.552 5.397 ( 1.328 -0.000 0.592) 1.454 5.409 ( 0.679 -0.000 -0.607) 0.911 5.412 ( 0.801 0.000 -0.882) 1.192 5.849 ( -1.546 0.000 0.432) 1.606 5.861 ( -1.365 0.000 -0.704) 1.536 5.883 ( -1.598 0.000 1.191) 1.993 5.908 ( -1.391 0.000 -1.247) 1.868 5.928 ( 1.239 0.000 0.820) 1.486 5.944 ( 1.151 -0.000 -0.736) 1.366 5.957 ( 0.767 0.000 0.403) 0.867 5.963 ( 0.754 0.000 -0.141) 0.767 6.613 ( 0.672 0.000 0.115) 0.682 6.614 ( 0.683 -0.000 0.283) 0.739 6.616 ( 0.501 0.000 -0.144) 0.522 6.620 ( 0.428 -0.000 -0.207) 0.475 6.636 ( 0.685 0.000 0.193) 0.712 6.637 ( 0.756 -0.000 0.249) 0.796 6.642 ( 0.370 -0.000 -0.292) 0.471 6.645 ( 0.485 0.000 -0.437) 0.652 6.712 ( 0.114 0.000 1.624) 1.628 6.712 ( 0.155 -0.000 1.526) 1.534 6.728 ( -0.221 0.000 -0.164) 0.275 6.730 ( -0.180 -0.000 -0.284) 0.336 8.195 ( 0.375 -0.000 0.367) 0.525 8.195 ( 0.382 0.000 0.304) 0.488 8.202 ( 0.282 -0.000 -0.392) 0.483 8.203 ( 0.305 0.000 -0.421) 0.520 8.359 ( -0.026 0.000 0.615) 0.616 8.363 ( 0.014 0.000 0.323) 0.324 8.369 ( 0.129 0.000 -0.206) 0.243 8.371 ( 0.130 0.000 -0.636) 0.649 8.392 ( -0.029 0.000 0.591) 0.592 8.395 ( 0.022 0.000 0.286) 0.286 8.401 ( 0.004 0.000 -0.341) 0.341 8.403 ( 0.038 0.000 -0.512) 0.513 9.801 ( -0.142 0.000 1.529) 1.536 9.802 ( -0.073 0.000 1.397) 1.399 9.830 ( -0.817 0.000 -1.374) 1.598 9.831 ( -0.750 0.000 -1.512) 1.688 10.687 ( -0.124 0.000 0.160) 0.203 10.688 ( -0.107 -0.000 0.101) 0.147 10.690 ( -0.122 -0.000 -0.104) 0.161 10.690 ( -0.111 0.000 -0.163) 0.197 10.737 ( 0.063 -0.125 0.118) 0.183 10.737 ( 0.063 0.125 0.118) 0.183 10.739 ( 0.070 -0.000 -0.096) 0.119 10.739 ( 0.076 0.000 -0.105) 0.130 11.099 ( 0.058 -0.000 0.191) 0.199 11.099 ( 0.074 0.000 0.134) 0.153 11.103 ( -0.049 0.000 -0.226) 0.232 11.104 ( -0.017 0.000 -0.270) 0.270 11.202 ( -0.019 0.000 0.270) 0.271 11.202 ( -0.011 -0.000 0.263) 0.263 11.207 ( -0.011 0.000 -0.220) 0.220 11.207 ( -0.007 -0.000 -0.211) 0.211 11.372 ( -0.002 0.000 0.445) 0.445 11.373 ( 0.003 0.000 0.413) 0.413 11.381 ( -0.009 0.000 -0.413) 0.414 11.381 ( -0.001 -0.000 -0.438) 0.438 11.537 ( 0.012 0.000 0.236) 0.236 11.538 ( 0.050 -0.000 0.150) 0.158 11.541 ( -0.080 0.000 -0.165) 0.183 11.542 ( -0.038 0.000 -0.240) 0.243 11.875 ( 0.046 0.000 0.126) 0.134 11.875 ( 0.063 -0.000 0.101) 0.119 11.879 ( -0.022 -0.000 -0.244) 0.245 11.879 ( -0.012 0.000 -0.280) 0.280 11.903 ( 0.003 -0.000 0.194) 0.194 11.903 ( 0.002 0.000 0.199) 0.199 11.907 ( -0.007 0.000 -0.193) 0.193 11.907 ( -0.004 -0.000 -0.199) 0.199 12.521 ( 0.011 0.000 0.155) 0.155 12.522 ( 0.029 0.000 0.113) 0.117 12.524 ( -0.015 0.000 -0.062) 0.064 12.524 ( 0.000 -0.000 -0.111) 0.111 12.696 ( 0.020 0.000 0.300) 0.300 12.697 ( 0.046 0.000 0.222) 0.227 12.703 ( -0.090 -0.000 -0.392) 0.402 12.704 ( -0.051 0.000 -0.474) 0.476 12.820 ( 0.025 -0.029 0.218) 0.222 12.821 ( 0.024 0.029 0.228) 0.231 12.824 ( -0.014 0.000 -0.204) 0.205 12.825 ( -0.000 -0.000 -0.223) 0.223 13.244 ( 0.002 0.000 0.341) 0.341 13.245 ( 0.057 0.000 0.207) 0.215 13.247 ( -0.084 -0.000 -0.022) 0.086 13.249 ( -0.014 0.000 -0.139) 0.140 13.356 ( -0.024 -0.351 0.643) 0.733 13.356 ( -0.024 0.351 0.643) 0.733 13.372 ( -0.145 -0.000 -0.959) 0.970 13.372 ( -0.140 0.000 -0.966) 0.976 13.532 ( 0.118 -0.000 0.348) 0.367 13.532 ( 0.124 0.000 0.397) 0.416 13.540 ( 0.014 -0.000 -0.457) 0.457 13.541 ( 0.062 0.000 -0.536) 0.540 13.591 ( -0.166 -0.000 0.538) 0.563 13.591 ( -0.151 0.000 0.632) 0.650 13.597 ( -0.319 0.000 -0.085) 0.330 13.600 ( -0.249 -0.000 -0.230) 0.339 ======================= Grid point 64 (27/27) ======================= q-point: ( 0.40 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 2.842 0.000 10.265) 10.651 0.620 ( -4.542 -0.000 7.527) 8.791 0.683 ( -0.710 0.000 -5.284) 5.331 0.730 ( -4.992 -0.000 -3.594) 6.151 1.032 ( -0.564 -0.000 3.605) 3.649 1.041 ( -0.579 0.000 2.904) 2.961 1.066 ( 2.164 0.000 0.743) 2.288 1.112 ( -1.818 0.000 -3.804) 4.216 1.166 ( 7.507 0.000 6.257) 9.773 1.294 ( -5.011 -0.000 3.337) 6.021 1.297 ( 3.884 0.000 -5.129) 6.434 1.377 ( -4.585 0.000 -2.134) 5.058 1.475 ( 3.543 0.000 0.924) 3.661 1.500 ( 6.809 -0.000 -0.740) 6.849 1.514 ( 4.015 0.000 1.783) 4.393 1.538 ( -1.605 -0.000 4.807) 5.068 1.559 ( 3.731 0.000 -0.166) 3.735 1.567 ( 2.697 0.000 -2.571) 3.727 1.579 ( -0.868 0.000 -0.666) 1.094 1.624 ( -4.037 0.000 -2.878) 4.958 1.696 ( 3.960 0.000 1.570) 4.260 1.736 ( 3.268 0.000 -1.134) 3.459 1.753 ( -2.313 0.000 1.629) 2.829 1.775 ( -0.638 0.000 -0.177) 0.662 1.987 ( -0.145 0.000 1.245) 1.253 1.994 ( -0.668 0.000 0.280) 0.724 2.004 ( 0.088 0.000 -0.937) 0.941 2.016 ( -0.706 0.000 -1.732) 1.871 2.171 ( 3.688 0.000 5.701) 6.789 2.200 ( 1.408 -0.000 5.971) 6.135 2.215 ( 1.626 0.000 3.536) 3.892 2.240 ( -0.573 0.000 2.967) 3.022 2.398 ( -2.002 0.000 -0.080) 2.003 2.415 ( -1.994 0.000 -1.792) 2.680 2.419 ( -3.160 0.000 -1.376) 3.447 2.430 ( -3.587 0.000 -2.416) 4.325 2.778 ( 0.374 0.000 5.072) 5.085 2.783 ( 0.331 0.000 5.246) 5.257 2.837 ( 0.242 0.000 -0.822) 0.857 2.856 ( -0.815 0.000 -1.935) 2.100 2.889 ( 0.429 0.000 2.197) 2.238 2.915 ( -1.679 0.000 1.979) 2.595 2.935 ( -0.458 0.000 -2.107) 2.156 2.953 ( -1.553 0.000 -1.804) 2.381 3.030 ( -0.965 -0.000 2.112) 2.322 3.038 ( -1.559 0.000 1.763) 2.354 3.056 ( -0.244 0.000 2.406) 2.418 3.062 ( -0.688 0.000 1.454) 1.608 3.255 ( 0.250 0.000 -5.391) 5.397 3.260 ( -0.181 0.000 -5.077) 5.081 3.290 ( -0.144 -0.000 -6.938) 6.940 3.299 ( -0.917 0.000 -6.624) 6.687 3.548 ( 2.440 0.000 0.131) 2.444 3.576 ( 2.570 0.000 -2.610) 3.663 3.612 ( -3.881 -0.000 0.116) 3.883 3.635 ( -3.370 0.000 -2.140) 3.992 3.692 ( 5.080 0.000 0.527) 5.107 3.702 ( 4.848 0.000 -0.138) 4.850 3.764 ( -1.982 0.000 1.662) 2.586 3.790 ( -3.545 0.000 -0.793) 3.633 3.979 ( -0.109 0.000 1.654) 1.658 3.989 ( -1.202 0.000 1.938) 2.280 4.014 ( 0.579 -0.000 -1.871) 1.958 4.025 ( -0.189 0.000 -0.325) 0.376 4.031 ( 0.401 0.000 0.062) 0.406 4.057 ( -1.722 0.000 1.705) 2.423 4.068 ( 0.606 0.000 -1.933) 2.025 4.090 ( -1.318 0.000 -1.524) 2.015 5.418 ( 0.883 0.000 0.340) 0.947 5.420 ( 0.728 -0.000 0.051) 0.730 5.423 ( 0.671 -0.000 -0.159) 0.690 5.426 ( 0.468 0.000 -0.431) 0.636 5.833 ( 0.019 0.000 0.713) 0.713 5.848 ( 0.282 0.000 -0.777) 0.826 5.850 ( -1.572 0.000 1.144) 1.944 5.871 ( -1.907 0.000 -0.925) 2.120 5.953 ( 1.018 0.000 0.326) 1.069 5.964 ( 0.655 -0.267 -0.541) 0.891 5.964 ( 0.025 0.267 0.130) 0.298 5.971 ( 0.039 0.000 -0.359) 0.361 6.618 ( 0.117 0.000 0.264) 0.289 6.620 ( -0.005 0.000 0.190) 0.190 6.623 ( 0.038 -0.000 -0.040) 0.055 6.623 ( 0.083 0.000 -0.186) 0.203 6.651 ( 0.686 0.000 0.259) 0.733 6.653 ( 0.551 0.000 0.206) 0.588 6.658 ( 0.755 0.000 -0.542) 0.929 6.659 ( 0.583 0.000 -0.543) 0.797 6.715 ( 0.177 0.000 1.285) 1.297 6.716 ( 0.144 -0.000 1.185) 1.194 6.725 ( -0.132 0.000 0.176) 0.220 6.726 ( -0.229 0.000 0.068) 0.239 8.202 ( 0.263 -0.000 0.279) 0.383 8.202 ( 0.251 0.000 0.230) 0.341 8.207 ( 0.195 0.000 -0.269) 0.332 8.208 ( 0.144 0.000 -0.294) 0.327 8.360 ( 0.107 0.000 0.563) 0.573 8.362 ( -0.114 0.000 0.421) 0.437 8.372 ( 0.127 0.000 -0.447) 0.465 8.373 ( 0.017 0.000 -0.701) 0.701 8.393 ( 0.072 0.000 0.579) 0.584 8.395 ( -0.071 0.000 0.366) 0.373 8.402 ( 0.067 0.000 -0.335) 0.342 8.403 ( -0.037 0.000 -0.444) 0.445 9.801 ( 0.268 0.000 0.677) 0.728 9.804 ( 0.289 0.000 0.461) 0.544 9.813 ( -0.855 0.000 -0.446) 0.964 9.815 ( -0.830 0.000 -0.666) 1.064 10.685 ( -0.049 0.000 0.148) 0.156 10.685 ( -0.093 0.000 0.110) 0.144 10.688 ( -0.051 0.000 -0.115) 0.125 10.688 ( -0.079 0.000 -0.151) 0.171 10.738 ( 0.036 -0.041 0.130) 0.141 10.738 ( 0.035 0.041 0.130) 0.141 10.740 ( 0.051 -0.000 -0.100) 0.112 10.741 ( 0.032 0.000 -0.106) 0.110 11.100 ( 0.074 0.000 0.082) 0.111 11.101 ( 0.104 0.000 -0.000) 0.104 11.102 ( -0.062 0.000 -0.078) 0.100 11.103 ( -0.075 0.000 -0.153) 0.170 11.202 ( 0.001 0.000 0.271) 0.271 11.202 ( -0.018 -0.000 0.267) 0.267 11.207 ( -0.006 -0.066 -0.217) 0.227 11.207 ( -0.007 0.066 -0.217) 0.227 11.372 ( 0.008 0.000 0.430) 0.430 11.373 ( -0.007 0.000 0.410) 0.410 11.381 ( 0.007 0.000 -0.411) 0.411 11.381 ( -0.014 -0.000 -0.426) 0.426 11.538 ( 0.055 0.000 0.134) 0.145 11.539 ( -0.005 0.000 0.020) 0.020 11.540 ( -0.007 0.000 -0.046) 0.046 11.541 ( -0.077 0.000 -0.153) 0.172 11.876 ( 0.063 0.000 0.047) 0.079 11.876 ( 0.031 0.000 0.018) 0.036 11.878 ( -0.019 0.000 -0.162) 0.164 11.878 ( -0.030 -0.000 -0.198) 0.201 11.903 ( 0.001 -0.000 0.188) 0.188 11.903 ( 0.002 0.000 0.191) 0.191 11.907 ( -0.004 -0.037 -0.188) 0.192 11.907 ( -0.003 0.037 -0.187) 0.191 12.522 ( 0.028 0.000 0.129) 0.132 12.522 ( -0.008 0.000 0.094) 0.095 12.524 ( 0.014 0.000 -0.039) 0.042 12.524 ( -0.016 0.000 -0.078) 0.080 12.697 ( 0.048 -0.000 0.187) 0.193 12.697 ( 0.006 0.000 0.117) 0.117 12.701 ( -0.012 -0.000 -0.295) 0.295 12.702 ( -0.088 0.000 -0.367) 0.378 12.821 ( 0.018 -0.006 0.187) 0.188 12.821 ( 0.016 0.006 0.200) 0.201 12.824 ( 0.010 0.000 -0.170) 0.171 12.825 ( -0.021 -0.000 -0.185) 0.186 13.244 ( 0.039 0.000 0.264) 0.267 13.245 ( -0.070 0.000 0.126) 0.144 13.246 ( 0.078 0.000 0.050) 0.093 13.248 ( -0.071 0.000 -0.078) 0.106 13.355 ( -0.013 -0.134 0.575) 0.590 13.356 ( -0.013 0.134 0.575) 0.590 13.369 ( -0.076 -0.000 -0.811) 0.814 13.369 ( -0.087 0.000 -0.815) 0.820 13.534 ( 0.106 0.000 0.274) 0.294 13.534 ( 0.084 0.000 0.316) 0.327 13.540 ( 0.061 0.000 -0.327) 0.333 13.542 ( -0.041 0.000 -0.386) 0.389 13.588 ( -0.071 -0.000 0.435) 0.440 13.588 ( -0.112 0.000 0.501) 0.513 13.593 ( -0.084 0.000 -0.010) 0.084 13.595 ( -0.264 -0.000 -0.102) 0.283 =================== 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 3/16800 10.0 0.679 0.852 0.619 0.000 0.000 -0.000 3/16800 20.0 0.354 0.266 0.271 0.000 0.000 -0.000 3/16800 30.0 0.232 0.159 0.178 0.000 0.000 -0.000 3/16800 40.0 0.174 0.115 0.138 0.000 0.000 -0.000 3/16800 50.0 0.141 0.092 0.114 0.000 0.000 -0.000 3/16800 60.0 0.119 0.077 0.098 0.000 0.000 -0.000 3/16800 70.0 0.103 0.066 0.086 0.000 0.000 -0.000 3/16800 80.0 0.092 0.059 0.077 0.000 0.000 -0.000 3/16800 90.0 0.082 0.053 0.070 0.000 0.000 -0.000 3/16800 100.0 0.075 0.048 0.064 0.000 0.000 -0.000 3/16800 110.0 0.069 0.044 0.059 0.000 0.000 -0.000 3/16800 120.0 0.064 0.041 0.054 0.000 0.000 -0.000 3/16800 130.0 0.059 0.038 0.051 0.000 0.000 -0.000 3/16800 140.0 0.055 0.035 0.048 0.000 0.000 -0.000 3/16800 150.0 0.052 0.033 0.045 0.000 0.000 -0.000 3/16800 160.0 0.049 0.031 0.042 0.000 0.000 -0.000 3/16800 170.0 0.046 0.029 0.040 0.000 0.000 -0.000 3/16800 180.0 0.044 0.028 0.038 0.000 0.000 -0.000 3/16800 190.0 0.042 0.026 0.036 0.000 0.000 -0.000 3/16800 200.0 0.040 0.025 0.035 0.000 0.000 -0.000 3/16800 210.0 0.038 0.024 0.033 0.000 0.000 -0.000 3/16800 220.0 0.036 0.023 0.032 0.000 0.000 -0.000 3/16800 230.0 0.035 0.022 0.030 0.000 0.000 -0.000 3/16800 240.0 0.033 0.021 0.029 0.000 0.000 -0.000 3/16800 250.0 0.032 0.020 0.028 0.000 0.000 -0.000 3/16800 260.0 0.031 0.020 0.027 0.000 0.000 -0.000 3/16800 270.0 0.030 0.019 0.026 0.000 0.000 -0.000 3/16800 280.0 0.029 0.018 0.025 0.000 0.000 -0.000 3/16800 290.0 0.028 0.018 0.024 0.000 0.000 -0.000 3/16800 300.0 0.027 0.017 0.024 0.000 0.000 -0.000 3/16800 310.0 0.026 0.016 0.023 0.000 0.000 -0.000 3/16800 320.0 0.025 0.016 0.022 0.000 0.000 -0.000 3/16800 330.0 0.025 0.015 0.022 0.000 0.000 -0.000 3/16800 340.0 0.024 0.015 0.021 0.000 0.000 -0.000 3/16800 350.0 0.023 0.015 0.020 0.000 0.000 -0.000 3/16800 360.0 0.023 0.014 0.020 0.000 0.000 -0.000 3/16800 370.0 0.022 0.014 0.019 0.000 0.000 -0.000 3/16800 380.0 0.021 0.013 0.019 0.000 0.000 -0.000 3/16800 390.0 0.021 0.013 0.018 0.000 0.000 -0.000 3/16800 400.0 0.020 0.013 0.018 0.000 0.000 -0.000 3/16800 410.0 0.020 0.013 0.017 0.000 0.000 -0.000 3/16800 420.0 0.019 0.012 0.017 0.000 0.000 -0.000 3/16800 430.0 0.019 0.012 0.017 0.000 0.000 -0.000 3/16800 440.0 0.019 0.012 0.016 0.000 0.000 -0.000 3/16800 450.0 0.018 0.011 0.016 0.000 0.000 -0.000 3/16800 460.0 0.018 0.011 0.016 0.000 0.000 -0.000 3/16800 470.0 0.017 0.011 0.015 0.000 0.000 -0.000 3/16800 480.0 0.017 0.011 0.015 0.000 0.000 -0.000 3/16800 490.0 0.017 0.011 0.015 0.000 0.000 -0.000 3/16800 500.0 0.016 0.010 0.014 0.000 0.000 -0.000 3/16800 510.0 0.016 0.010 0.014 0.000 0.000 -0.000 3/16800 520.0 0.016 0.010 0.014 0.000 0.000 -0.000 3/16800 530.0 0.015 0.010 0.014 0.000 0.000 -0.000 3/16800 540.0 0.015 0.010 0.013 0.000 0.000 -0.000 3/16800 550.0 0.015 0.009 0.013 0.000 0.000 -0.000 3/16800 560.0 0.015 0.009 0.013 0.000 0.000 -0.000 3/16800 570.0 0.014 0.009 0.013 0.000 0.000 -0.000 3/16800 580.0 0.014 0.009 0.012 0.000 0.000 -0.000 3/16800 590.0 0.014 0.009 0.012 0.000 0.000 -0.000 3/16800 600.0 0.014 0.009 0.012 0.000 0.000 -0.000 3/16800 610.0 0.013 0.008 0.012 0.000 0.000 -0.000 3/16800 620.0 0.013 0.008 0.012 0.000 0.000 -0.000 3/16800 630.0 0.013 0.008 0.011 0.000 0.000 -0.000 3/16800 640.0 0.013 0.008 0.011 0.000 0.000 -0.000 3/16800 650.0 0.013 0.008 0.011 0.000 0.000 -0.000 3/16800 660.0 0.012 0.008 0.011 0.000 0.000 -0.000 3/16800 670.0 0.012 0.008 0.011 0.000 0.000 -0.000 3/16800 680.0 0.012 0.008 0.011 0.000 0.000 -0.000 3/16800 690.0 0.012 0.007 0.011 0.000 0.000 -0.000 3/16800 700.0 0.012 0.007 0.010 0.000 0.000 -0.000 3/16800 710.0 0.012 0.007 0.010 0.000 0.000 -0.000 3/16800 720.0 0.011 0.007 0.010 0.000 0.000 -0.000 3/16800 730.0 0.011 0.007 0.010 0.000 0.000 -0.000 3/16800 740.0 0.011 0.007 0.010 0.000 0.000 -0.000 3/16800 750.0 0.011 0.007 0.010 0.000 0.000 -0.000 3/16800 760.0 0.011 0.007 0.010 0.000 0.000 -0.000 3/16800 770.0 0.011 0.007 0.009 0.000 0.000 -0.000 3/16800 780.0 0.011 0.007 0.009 0.000 0.000 -0.000 3/16800 790.0 0.010 0.007 0.009 0.000 0.000 -0.000 3/16800 800.0 0.010 0.006 0.009 0.000 0.000 -0.000 3/16800 810.0 0.010 0.006 0.009 0.000 0.000 -0.000 3/16800 820.0 0.010 0.006 0.009 0.000 0.000 -0.000 3/16800 830.0 0.010 0.006 0.009 0.000 0.000 -0.000 3/16800 840.0 0.010 0.006 0.009 0.000 0.000 -0.000 3/16800 850.0 0.010 0.006 0.009 0.000 0.000 -0.000 3/16800 860.0 0.010 0.006 0.008 0.000 0.000 -0.000 3/16800 870.0 0.009 0.006 0.008 0.000 0.000 -0.000 3/16800 880.0 0.009 0.006 0.008 0.000 0.000 -0.000 3/16800 890.0 0.009 0.006 0.008 0.000 0.000 -0.000 3/16800 900.0 0.009 0.006 0.008 0.000 0.000 -0.000 3/16800 910.0 0.009 0.006 0.008 0.000 0.000 -0.000 3/16800 920.0 0.009 0.006 0.008 0.000 0.000 -0.000 3/16800 930.0 0.009 0.006 0.008 0.000 0.000 -0.000 3/16800 940.0 0.009 0.005 0.008 0.000 0.000 -0.000 3/16800 950.0 0.009 0.005 0.008 0.000 0.000 -0.000 3/16800 960.0 0.009 0.005 0.008 0.000 0.000 -0.000 3/16800 970.0 0.008 0.005 0.007 0.000 0.000 -0.000 3/16800 980.0 0.008 0.005 0.007 0.000 0.000 -0.000 3/16800 990.0 0.008 0.005 0.007 0.000 0.000 -0.000 3/16800 1000.0 0.008 0.005 0.007 0.000 0.000 -0.000 3/16800 Thermal conductivity related properties were written into "kappa-m545.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:04:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|