----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 13:15:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 7.295840550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.092109189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.029656540000000 Atomic positions (fractional): *1 K 0.70644243512150 0.36664015173432 0.08631753840019 39.098 2 K 0.29355756487849 0.63335984826568 0.91368246159981 39.098 *3 K 0.00000000000000 0.51030269443215 0.25000000000000 39.098 4 K 0.00000000000000 0.48969730556785 0.75000000000000 39.098 5 K 0.50000000000000 0.01030269443215 0.25000000000000 39.098 6 K 0.50000000000000 0.98969730556785 0.75000000000000 39.098 7 K 0.79355756487850 0.13335984826568 0.58631753840019 39.098 8 K 0.70644243512150 0.63335984826568 0.58631753840019 39.098 9 K 0.79355756487850 0.86664015173432 0.08631753840019 39.098 10 K 0.20644243512151 0.86664015173432 0.41368246159981 39.098 11 K 0.20644243512151 0.13335984826568 0.91368246159981 39.098 12 K 0.29355756487849 0.36664015173432 0.41368246159981 39.098 *13 Na 0.00000000000000 0.29307069684300 0.75000000000000 22.990 *14 Na 0.00000000000000 0.03030164961475 0.25000000000000 22.990 *15 Na 0.50000000000000 0.25760424666526 0.75000000000000 22.990 16 Na 0.00000000000000 0.75760424666526 0.75000000000000 22.990 17 Na 0.00000000000000 0.70692930315700 0.25000000000000 22.990 18 Na 0.50000000000000 0.74239575333474 0.25000000000000 22.990 19 Na 0.00000000000000 0.96969835038525 0.75000000000000 22.990 20 Na 0.50000000000000 0.79307069684300 0.75000000000000 22.990 21 Na 0.50000000000000 0.46969835038525 0.75000000000000 22.990 22 Na 0.00000000000000 0.24239575333474 0.25000000000000 22.990 23 Na 0.50000000000000 0.53030164961475 0.25000000000000 22.990 24 Na 0.50000000000000 0.20692930315700 0.25000000000000 22.990 *25 N 0.73940525901909 0.63064700077113 0.01693390478469 14.007 26 N 0.73940525901909 0.36935299922887 0.51693390478469 14.007 27 N 0.76059474098091 0.86935299922887 0.51693390478469 14.007 28 N 0.76059474098091 0.13064700077113 0.01693390478469 14.007 29 N 0.26059474098091 0.63064700077113 0.48306609521531 14.007 30 N 0.23940525901909 0.13064700077113 0.48306609521531 14.007 31 N 0.26059474098091 0.36935299922887 0.98306609521531 14.007 32 N 0.23940525901909 0.86935299922887 0.98306609521531 14.007 *33 O 0.07961324081562 0.63485318709538 0.54121014395356 15.999 *34 O 0.14444437547978 0.80102616849877 0.05067435621612 15.999 35 O 0.64444437547978 0.69897383150123 0.94932564378388 15.999 36 O 0.42038675918439 0.13485318709538 0.54121014395356 15.999 37 O 0.35555562452022 0.69897383150123 0.55067435621612 15.999 38 O 0.35555562452022 0.30102616849878 0.05067435621612 15.999 39 O 0.64444437547978 0.30102616849878 0.44932564378388 15.999 *40 O 0.26917890831820 0.36889352939842 0.78478595197902 15.999 41 O 0.92038675918438 0.63485318709538 0.95878985604644 15.999 42 O 0.73082109168180 0.36889352939842 0.71521404802098 15.999 43 O 0.92038675918438 0.36514681290462 0.45878985604644 15.999 *44 O 0.66121421620224 0.55720772182486 0.95069952275140 15.999 45 O 0.83878578379776 0.05720772182486 0.95069952275140 15.999 46 O 0.16121421620224 0.94279227817514 0.04930047724860 15.999 47 O 0.23082109168180 0.13110647060158 0.28478595197902 15.999 48 O 0.16121421620224 0.05720772182486 0.54930047724860 15.999 49 O 0.83878578379776 0.94279227817514 0.45069952275140 15.999 50 O 0.85555562452022 0.80102616849877 0.44932564378388 15.999 51 O 0.66121421620224 0.44279227817514 0.45069952275140 15.999 52 O 0.85555562452022 0.19897383150122 0.94932564378388 15.999 53 O 0.76917890831820 0.86889352939842 0.71521404802098 15.999 54 O 0.57961324081562 0.86514681290462 0.45878985604644 15.999 55 O 0.57961324081562 0.13485318709538 0.95878985604644 15.999 56 O 0.23082109168180 0.86889352939842 0.78478595197902 15.999 57 O 0.42038675918439 0.86514681290462 0.04121014395356 15.999 58 O 0.76917890831820 0.13110647060158 0.21521404802098 15.999 59 O 0.33878578379776 0.55720772182486 0.54930047724860 15.999 60 O 0.14444437547978 0.19897383150122 0.55067435621612 15.999 61 O 0.26917890831820 0.63110647060158 0.28478595197902 15.999 62 O 0.73082109168180 0.63110647060158 0.21521404802098 15.999 63 O 0.33878578379776 0.44279227817514 0.04930047724860 15.999 64 O 0.07961324081562 0.36514681290462 0.04121014395356 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.295840550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.092109189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.029656540000000 Atomic positions (fractional): *1 K 0.70644243512150 0.36664015173432 0.08631753840019 39.098 > 1 2 K 0.29355756487849 0.63335984826568 0.91368246159981 39.098 > 2 *3 K 0.00000000000000 0.51030269443215 0.25000000000000 39.098 > 3 4 K 0.00000000000000 0.48969730556785 0.75000000000000 39.098 > 4 5 K 0.50000000000000 0.01030269443215 0.25000000000000 39.098 > 5 6 K 0.50000000000000 0.98969730556785 0.75000000000000 39.098 > 6 7 K 0.79355756487850 0.13335984826568 0.58631753840019 39.098 > 7 8 K 0.70644243512150 0.63335984826568 0.58631753840019 39.098 > 8 9 K 0.79355756487850 0.86664015173432 0.08631753840019 39.098 > 9 10 K 0.20644243512151 0.86664015173432 0.41368246159981 39.098 > 10 11 K 0.20644243512151 0.13335984826568 0.91368246159981 39.098 > 11 12 K 0.29355756487849 0.36664015173432 0.41368246159981 39.098 > 12 *13 Na 0.00000000000000 0.29307069684300 0.75000000000000 22.990 > 13 *14 Na 0.00000000000000 0.03030164961475 0.25000000000000 22.990 > 14 *15 Na 0.50000000000000 0.25760424666526 0.75000000000000 22.990 > 15 16 Na 0.00000000000000 0.75760424666526 0.75000000000000 22.990 > 16 17 Na 0.00000000000000 0.70692930315700 0.25000000000000 22.990 > 17 18 Na 0.50000000000000 0.74239575333474 0.25000000000000 22.990 > 18 19 Na 0.00000000000000 0.96969835038525 0.75000000000000 22.990 > 19 20 Na 0.50000000000000 0.79307069684300 0.75000000000000 22.990 > 20 21 Na 0.50000000000000 0.46969835038525 0.75000000000000 22.990 > 21 22 Na 0.00000000000000 0.24239575333474 0.25000000000000 22.990 > 22 23 Na 0.50000000000000 0.53030164961475 0.25000000000000 22.990 > 23 24 Na 0.50000000000000 0.20692930315700 0.25000000000000 22.990 > 24 *25 N 0.73940525901909 0.63064700077113 0.01693390478469 14.007 > 25 26 N 0.73940525901909 0.36935299922887 0.51693390478469 14.007 > 26 27 N 0.76059474098091 0.86935299922887 0.51693390478469 14.007 > 27 28 N 0.76059474098091 0.13064700077113 0.01693390478469 14.007 > 28 29 N 0.26059474098091 0.63064700077113 0.48306609521531 14.007 > 29 30 N 0.23940525901909 0.13064700077113 0.48306609521531 14.007 > 30 31 N 0.26059474098091 0.36935299922887 0.98306609521531 14.007 > 31 32 N 0.23940525901909 0.86935299922887 0.98306609521531 14.007 > 32 *33 O 0.07961324081562 0.63485318709538 0.54121014395356 15.999 > 33 *34 O 0.14444437547978 0.80102616849877 0.05067435621612 15.999 > 34 35 O 0.64444437547978 0.69897383150123 0.94932564378388 15.999 > 35 36 O 0.42038675918439 0.13485318709538 0.54121014395356 15.999 > 36 37 O 0.35555562452022 0.69897383150123 0.55067435621612 15.999 > 37 38 O 0.35555562452022 0.30102616849878 0.05067435621612 15.999 > 38 39 O 0.64444437547978 0.30102616849878 0.44932564378388 15.999 > 39 *40 O 0.26917890831820 0.36889352939842 0.78478595197902 15.999 > 40 41 O 0.92038675918438 0.63485318709538 0.95878985604644 15.999 > 41 42 O 0.73082109168180 0.36889352939842 0.71521404802098 15.999 > 42 43 O 0.92038675918438 0.36514681290462 0.45878985604644 15.999 > 43 *44 O 0.66121421620224 0.55720772182486 0.95069952275140 15.999 > 44 45 O 0.83878578379776 0.05720772182486 0.95069952275140 15.999 > 45 46 O 0.16121421620224 0.94279227817514 0.04930047724860 15.999 > 46 47 O 0.23082109168180 0.13110647060158 0.28478595197902 15.999 > 47 48 O 0.16121421620224 0.05720772182486 0.54930047724860 15.999 > 48 49 O 0.83878578379776 0.94279227817514 0.45069952275140 15.999 > 49 50 O 0.85555562452022 0.80102616849877 0.44932564378388 15.999 > 50 51 O 0.66121421620224 0.44279227817514 0.45069952275140 15.999 > 51 52 O 0.85555562452022 0.19897383150122 0.94932564378388 15.999 > 52 53 O 0.76917890831820 0.86889352939842 0.71521404802098 15.999 > 53 54 O 0.57961324081562 0.86514681290462 0.45878985604644 15.999 > 54 55 O 0.57961324081562 0.13485318709538 0.95878985604644 15.999 > 55 56 O 0.23082109168180 0.86889352939842 0.78478595197902 15.999 > 56 57 O 0.42038675918439 0.86514681290462 0.04121014395356 15.999 > 57 58 O 0.76917890831820 0.13110647060158 0.21521404802098 15.999 > 58 59 O 0.33878578379776 0.55720772182486 0.54930047724860 15.999 > 59 60 O 0.14444437547978 0.19897383150122 0.55067435621612 15.999 > 60 61 O 0.26917890831820 0.63110647060158 0.28478595197902 15.999 > 61 62 O 0.73082109168180 0.63110647060158 0.21521404802098 15.999 > 62 63 O 0.33878578379776 0.44279227817514 0.04930047724860 15.999 > 63 64 O 0.07961324081562 0.36514681290462 0.04121014395356 15.999 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.295840550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.092109189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.059313080000001 Atomic positions (fractional): *1 K 0.70644243512150 0.36664015173432 0.04315876920010 39.098 > 1 2 K 0.70644243512150 0.36664015173432 0.54315876920010 39.098 > 1 3 K 0.29355756487849 0.63335984826568 0.45684123079990 39.098 > 2 4 K 0.29355756487849 0.63335984826568 0.95684123079990 39.098 > 2 *5 K 0.00000000000000 0.51030269443215 0.12500000000000 39.098 > 3 6 K 0.00000000000000 0.51030269443215 0.62500000000000 39.098 > 3 7 K 0.00000000000000 0.48969730556785 0.37500000000000 39.098 > 4 8 K 0.00000000000000 0.48969730556785 0.87500000000000 39.098 > 4 9 K 0.50000000000000 0.01030269443215 0.12500000000000 39.098 > 5 10 K 0.50000000000000 0.01030269443215 0.62500000000000 39.098 > 5 11 K 0.50000000000000 0.98969730556785 0.37500000000000 39.098 > 6 12 K 0.50000000000000 0.98969730556785 0.87500000000000 39.098 > 6 13 K 0.79355756487850 0.13335984826568 0.29315876920010 39.098 > 7 14 K 0.79355756487850 0.13335984826568 0.79315876920010 39.098 > 7 15 K 0.70644243512150 0.63335984826568 0.29315876920010 39.098 > 8 16 K 0.70644243512150 0.63335984826568 0.79315876920010 39.098 > 8 17 K 0.79355756487850 0.86664015173432 0.04315876920010 39.098 > 9 18 K 0.79355756487850 0.86664015173432 0.54315876920010 39.098 > 9 19 K 0.20644243512151 0.86664015173432 0.20684123079990 39.098 > 10 20 K 0.20644243512151 0.86664015173432 0.70684123079990 39.098 > 10 21 K 0.20644243512151 0.13335984826568 0.45684123079990 39.098 > 11 22 K 0.20644243512151 0.13335984826568 0.95684123079990 39.098 > 11 23 K 0.29355756487849 0.36664015173432 0.20684123079990 39.098 > 12 24 K 0.29355756487849 0.36664015173432 0.70684123079990 39.098 > 12 *25 Na 0.00000000000000 0.29307069684300 0.37500000000000 22.990 > 13 26 Na 0.00000000000000 0.29307069684300 0.87500000000000 22.990 > 13 *27 Na 0.00000000000000 0.03030164961475 0.12500000000000 22.990 > 14 28 Na 0.00000000000000 0.03030164961475 0.62500000000000 22.990 > 14 *29 Na 0.50000000000000 0.25760424666526 0.37500000000000 22.990 > 15 30 Na 0.50000000000000 0.25760424666526 0.87500000000000 22.990 > 15 31 Na 0.00000000000000 0.75760424666526 0.37500000000000 22.990 > 16 32 Na 0.00000000000000 0.75760424666526 0.87500000000000 22.990 > 16 33 Na 0.00000000000000 0.70692930315700 0.12500000000000 22.990 > 17 34 Na 0.00000000000000 0.70692930315700 0.62500000000000 22.990 > 17 35 Na 0.50000000000000 0.74239575333474 0.12500000000000 22.990 > 18 36 Na 0.50000000000000 0.74239575333474 0.62500000000000 22.990 > 18 37 Na 0.00000000000000 0.96969835038525 0.37500000000000 22.990 > 19 38 Na 0.00000000000000 0.96969835038525 0.87500000000000 22.990 > 19 39 Na 0.50000000000000 0.79307069684300 0.37500000000000 22.990 > 20 40 Na 0.50000000000000 0.79307069684300 0.87500000000000 22.990 > 20 41 Na 0.50000000000000 0.46969835038525 0.37500000000000 22.990 > 21 42 Na 0.50000000000000 0.46969835038525 0.87500000000000 22.990 > 21 43 Na 0.00000000000000 0.24239575333474 0.12500000000000 22.990 > 22 44 Na 0.00000000000000 0.24239575333474 0.62500000000000 22.990 > 22 45 Na 0.50000000000000 0.53030164961475 0.12500000000000 22.990 > 23 46 Na 0.50000000000000 0.53030164961475 0.62500000000000 22.990 > 23 47 Na 0.50000000000000 0.20692930315700 0.12500000000000 22.990 > 24 48 Na 0.50000000000000 0.20692930315700 0.62500000000000 22.990 > 24 *49 N 0.73940525901909 0.63064700077113 0.00846695239235 14.007 > 25 50 N 0.73940525901909 0.63064700077113 0.50846695239235 14.007 > 25 51 N 0.73940525901909 0.36935299922887 0.25846695239235 14.007 > 26 52 N 0.73940525901909 0.36935299922887 0.75846695239235 14.007 > 26 53 N 0.76059474098091 0.86935299922887 0.25846695239235 14.007 > 27 54 N 0.76059474098091 0.86935299922887 0.75846695239235 14.007 > 27 55 N 0.76059474098091 0.13064700077113 0.00846695239235 14.007 > 28 56 N 0.76059474098091 0.13064700077113 0.50846695239235 14.007 > 28 57 N 0.26059474098091 0.63064700077113 0.24153304760765 14.007 > 29 58 N 0.26059474098091 0.63064700077113 0.74153304760765 14.007 > 29 59 N 0.23940525901909 0.13064700077113 0.24153304760765 14.007 > 30 60 N 0.23940525901909 0.13064700077113 0.74153304760765 14.007 > 30 61 N 0.26059474098091 0.36935299922887 0.49153304760765 14.007 > 31 62 N 0.26059474098091 0.36935299922887 0.99153304760765 14.007 > 31 63 N 0.23940525901909 0.86935299922887 0.49153304760765 14.007 > 32 64 N 0.23940525901909 0.86935299922887 0.99153304760765 14.007 > 32 *65 O 0.07961324081562 0.63485318709538 0.27060507197678 15.999 > 33 66 O 0.07961324081562 0.63485318709538 0.77060507197678 15.999 > 33 *67 O 0.14444437547978 0.80102616849877 0.02533717810806 15.999 > 34 68 O 0.14444437547978 0.80102616849877 0.52533717810806 15.999 > 34 69 O 0.64444437547978 0.69897383150123 0.47466282189194 15.999 > 35 70 O 0.64444437547978 0.69897383150123 0.97466282189194 15.999 > 35 71 O 0.42038675918439 0.13485318709538 0.27060507197678 15.999 > 36 72 O 0.42038675918439 0.13485318709538 0.77060507197678 15.999 > 36 73 O 0.35555562452022 0.69897383150123 0.27533717810806 15.999 > 37 74 O 0.35555562452022 0.69897383150123 0.77533717810806 15.999 > 37 75 O 0.35555562452022 0.30102616849878 0.02533717810806 15.999 > 38 76 O 0.35555562452022 0.30102616849878 0.52533717810806 15.999 > 38 77 O 0.64444437547978 0.30102616849878 0.22466282189194 15.999 > 39 78 O 0.64444437547978 0.30102616849878 0.72466282189194 15.999 > 39 *79 O 0.26917890831820 0.36889352939842 0.39239297598951 15.999 > 40 80 O 0.26917890831820 0.36889352939842 0.89239297598951 15.999 > 40 81 O 0.92038675918438 0.63485318709538 0.47939492802322 15.999 > 41 82 O 0.92038675918438 0.63485318709538 0.97939492802322 15.999 > 41 83 O 0.73082109168180 0.36889352939842 0.35760702401049 15.999 > 42 84 O 0.73082109168180 0.36889352939842 0.85760702401049 15.999 > 42 85 O 0.92038675918438 0.36514681290462 0.22939492802322 15.999 > 43 86 O 0.92038675918438 0.36514681290462 0.72939492802322 15.999 > 43 *87 O 0.66121421620224 0.55720772182486 0.47534976137570 15.999 > 44 88 O 0.66121421620224 0.55720772182486 0.97534976137570 15.999 > 44 89 O 0.83878578379776 0.05720772182486 0.47534976137570 15.999 > 45 90 O 0.83878578379776 0.05720772182486 0.97534976137570 15.999 > 45 91 O 0.16121421620224 0.94279227817514 0.02465023862430 15.999 > 46 92 O 0.16121421620224 0.94279227817514 0.52465023862430 15.999 > 46 93 O 0.23082109168180 0.13110647060158 0.14239297598951 15.999 > 47 94 O 0.23082109168180 0.13110647060158 0.64239297598951 15.999 > 47 95 O 0.16121421620224 0.05720772182486 0.27465023862430 15.999 > 48 96 O 0.16121421620224 0.05720772182486 0.77465023862430 15.999 > 48 97 O 0.83878578379776 0.94279227817514 0.22534976137570 15.999 > 49 98 O 0.83878578379776 0.94279227817514 0.72534976137570 15.999 > 49 99 O 0.85555562452022 0.80102616849877 0.22466282189194 15.999 > 50 100 O 0.85555562452022 0.80102616849877 0.72466282189194 15.999 > 50 101 O 0.66121421620224 0.44279227817514 0.22534976137570 15.999 > 51 102 O 0.66121421620224 0.44279227817514 0.72534976137570 15.999 > 51 103 O 0.85555562452022 0.19897383150122 0.47466282189194 15.999 > 52 104 O 0.85555562452022 0.19897383150122 0.97466282189194 15.999 > 52 105 O 0.76917890831820 0.86889352939842 0.35760702401049 15.999 > 53 106 O 0.76917890831820 0.86889352939842 0.85760702401049 15.999 > 53 107 O 0.57961324081562 0.86514681290462 0.22939492802322 15.999 > 54 108 O 0.57961324081562 0.86514681290462 0.72939492802322 15.999 > 54 109 O 0.57961324081562 0.13485318709538 0.47939492802322 15.999 > 55 110 O 0.57961324081562 0.13485318709538 0.97939492802322 15.999 > 55 111 O 0.23082109168180 0.86889352939842 0.39239297598951 15.999 > 56 112 O 0.23082109168180 0.86889352939842 0.89239297598951 15.999 > 56 113 O 0.42038675918439 0.86514681290462 0.02060507197678 15.999 > 57 114 O 0.42038675918439 0.86514681290462 0.52060507197678 15.999 > 57 115 O 0.76917890831820 0.13110647060158 0.10760702401049 15.999 > 58 116 O 0.76917890831820 0.13110647060158 0.60760702401049 15.999 > 58 117 O 0.33878578379776 0.55720772182486 0.27465023862430 15.999 > 59 118 O 0.33878578379776 0.55720772182486 0.77465023862430 15.999 > 59 119 O 0.14444437547978 0.19897383150122 0.27533717810806 15.999 > 60 120 O 0.14444437547978 0.19897383150122 0.77533717810806 15.999 > 60 121 O 0.26917890831820 0.63110647060158 0.14239297598951 15.999 > 61 122 O 0.26917890831820 0.63110647060158 0.64239297598951 15.999 > 61 123 O 0.73082109168180 0.63110647060158 0.10760702401049 15.999 > 62 124 O 0.73082109168180 0.63110647060158 0.60760702401049 15.999 > 62 125 O 0.33878578379776 0.44279227817514 0.02465023862430 15.999 > 63 126 O 0.33878578379776 0.44279227817514 0.52465023862430 15.999 > 63 127 O 0.07961324081562 0.36514681290462 0.02060507197678 15.999 > 64 128 O 0.07961324081562 0.36514681290462 0.52060507197678 15.999 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6101521 0.0000000 0.0000000 0.0000000 2.5838921 0.0000000 0.0000000 0.0000000 2.6218550 -------------------------- Born effective charges -------------------------- 1 K 1.2811427 -0.0004943 -0.0141478 -0.0266395 1.0441478 0.0162855 -0.0215134 0.0173004 1.3574730 2 K 1.2811427 -0.0004943 -0.0141478 -0.0266395 1.0441478 0.0162855 -0.0215134 0.0173004 1.3574730 3 K 1.1269766 -0.0000000 -0.0049713 -0.0000000 1.2518145 -0.0000000 0.0092452 0.0000000 1.0663965 4 K 1.1269766 -0.0000000 -0.0049713 -0.0000000 1.2518145 -0.0000000 0.0092452 0.0000000 1.0663965 5 K 1.1269766 -0.0000000 0.0049713 -0.0000000 1.2518145 -0.0000000 -0.0092452 0.0000000 1.0663965 6 K 1.1269766 -0.0000000 0.0049713 -0.0000000 1.2518145 -0.0000000 -0.0092452 0.0000000 1.0663965 7 K 1.2811427 -0.0004943 0.0141478 -0.0266395 1.0441478 -0.0162855 0.0215134 -0.0173004 1.3574730 8 K 1.2811427 0.0004943 -0.0141478 0.0266395 1.0441478 -0.0162855 -0.0215134 -0.0173004 1.3574730 9 K 1.2811427 0.0004943 0.0141478 0.0266395 1.0441478 0.0162855 0.0215134 0.0173004 1.3574730 10 K 1.2811427 -0.0004943 0.0141478 -0.0266395 1.0441478 -0.0162855 0.0215134 -0.0173004 1.3574730 11 K 1.2811427 0.0004943 0.0141478 0.0266395 1.0441478 0.0162855 0.0215134 0.0173004 1.3574730 12 K 1.2811427 0.0004943 -0.0141478 0.0266395 1.0441478 -0.0162855 -0.0215134 -0.0173004 1.3574730 13 Na 1.0344907 -0.0000000 0.0313353 -0.0000000 1.1217351 -0.0000000 0.0757093 0.0000000 1.0293642 14 Na 1.0525834 -0.0000000 0.0140753 -0.0000000 1.0800541 -0.0000000 0.0580876 0.0000000 1.0431354 15 Na 1.0705990 -0.0000000 -0.0119675 -0.0000000 1.1257225 -0.0000000 -0.0453539 0.0000000 1.0514622 16 Na 1.0705990 -0.0000000 0.0119675 -0.0000000 1.1257225 -0.0000000 0.0453539 0.0000000 1.0514622 17 Na 1.0344907 -0.0000000 0.0313353 -0.0000000 1.1217351 -0.0000000 0.0757093 0.0000000 1.0293642 18 Na 1.0705990 -0.0000000 -0.0119675 -0.0000000 1.1257225 -0.0000000 -0.0453539 0.0000000 1.0514622 19 Na 1.0525834 -0.0000000 0.0140753 -0.0000000 1.0800541 -0.0000000 0.0580876 0.0000000 1.0431354 20 Na 1.0344907 -0.0000000 -0.0313353 -0.0000000 1.1217351 -0.0000000 -0.0757093 0.0000000 1.0293642 21 Na 1.0525834 -0.0000000 -0.0140753 -0.0000000 1.0800541 -0.0000000 -0.0580876 0.0000000 1.0431354 22 Na 1.0705990 -0.0000000 0.0119675 -0.0000000 1.1257225 -0.0000000 0.0453539 0.0000000 1.0514622 23 Na 1.0525834 -0.0000000 -0.0140753 -0.0000000 1.0800541 -0.0000000 -0.0580876 0.0000000 1.0431354 24 Na 1.0344907 -0.0000000 -0.0313353 -0.0000000 1.1217351 -0.0000000 -0.0757093 0.0000000 1.0293642 25 N 2.2612771 -0.0498375 0.0185306 -0.0176364 2.1493782 0.0020113 0.0616083 -0.0159350 2.2488148 26 N 2.2612771 0.0498375 0.0185306 0.0176364 2.1493782 -0.0020113 0.0616083 0.0159350 2.2488148 27 N 2.2612771 -0.0498375 -0.0185306 -0.0176364 2.1493782 -0.0020113 -0.0616083 0.0159350 2.2488148 28 N 2.2612771 0.0498375 -0.0185306 0.0176364 2.1493782 0.0020113 -0.0616083 -0.0159350 2.2488148 29 N 2.2612771 0.0498375 0.0185306 0.0176364 2.1493782 -0.0020113 0.0616083 0.0159350 2.2488148 30 N 2.2612771 -0.0498375 -0.0185306 -0.0176364 2.1493782 -0.0020113 -0.0616083 0.0159350 2.2488148 31 N 2.2612771 -0.0498375 0.0185306 -0.0176364 2.1493782 0.0020113 0.0616083 -0.0159350 2.2488148 32 N 2.2612771 0.0498375 -0.0185306 0.0176364 2.1493782 0.0020113 -0.0616083 -0.0159350 2.2488148 33 O -2.0795946 0.0507354 0.3097864 0.0392732 -1.0153570 -0.0097008 0.2728915 -0.0233869 -1.1373584 34 O -1.3351109 -0.4657700 0.2338670 -0.4149025 -1.7043190 0.2858308 0.2174351 0.3179791 -1.1903702 35 O -1.3351109 0.4657700 -0.2338670 0.4149025 -1.7043190 0.2858308 -0.2174351 0.3179791 -1.1903702 36 O -2.0795946 -0.0507354 -0.3097864 -0.0392732 -1.0153570 -0.0097008 -0.2728915 -0.0233869 -1.1373584 37 O -1.3351109 -0.4657700 -0.2338670 -0.4149025 -1.7043190 -0.2858308 -0.2174351 -0.3179791 -1.1903702 38 O -1.3351109 0.4657700 -0.2338670 0.4149025 -1.7043190 0.2858308 -0.2174351 0.3179791 -1.1903702 39 O -1.3351109 -0.4657700 -0.2338670 -0.4149025 -1.7043190 -0.2858308 -0.2174351 -0.3179791 -1.1903702 40 O -1.0278538 0.0483534 0.0588674 0.0354992 -0.9822779 -0.0076140 0.0791876 -0.0110265 -2.1848856 41 O -2.0795946 -0.0507354 0.3097864 -0.0392732 -1.0153570 0.0097008 0.2728915 0.0233869 -1.1373584 42 O -1.0278538 -0.0483534 0.0588674 -0.0354992 -0.9822779 0.0076140 0.0791876 0.0110265 -2.1848856 43 O -2.0795946 0.0507354 0.3097864 0.0392732 -1.0153570 -0.0097008 0.2728915 -0.0233869 -1.1373584 44 O -1.2421854 -0.3460446 -0.1639682 -0.3766468 -1.7812353 -0.3019677 -0.1702092 -0.3118188 -1.1888528 45 O -1.2421854 0.3460446 0.1639682 0.3766468 -1.7812353 -0.3019677 0.1702092 -0.3118188 -1.1888528 46 O -1.2421854 0.3460446 0.1639682 0.3766468 -1.7812353 -0.3019677 0.1702092 -0.3118188 -1.1888528 47 O -1.0278538 0.0483534 -0.0588674 0.0354992 -0.9822779 0.0076140 -0.0791876 0.0110265 -2.1848856 48 O -1.2421854 -0.3460446 0.1639682 -0.3766468 -1.7812353 0.3019677 0.1702092 0.3118188 -1.1888528 49 O -1.2421854 -0.3460446 0.1639682 -0.3766468 -1.7812353 0.3019677 0.1702092 0.3118188 -1.1888528 50 O -1.3351109 0.4657700 0.2338670 0.4149025 -1.7043190 -0.2858308 0.2174351 -0.3179791 -1.1903702 51 O -1.2421854 0.3460446 -0.1639682 0.3766468 -1.7812353 0.3019677 -0.1702092 0.3118188 -1.1888528 52 O -1.3351109 -0.4657700 0.2338670 -0.4149025 -1.7043190 0.2858308 0.2174351 0.3179791 -1.1903702 53 O -1.0278538 0.0483534 -0.0588674 0.0354992 -0.9822779 0.0076140 -0.0791876 0.0110265 -2.1848856 54 O -2.0795946 -0.0507354 -0.3097864 -0.0392732 -1.0153570 -0.0097008 -0.2728915 -0.0233869 -1.1373584 55 O -2.0795946 0.0507354 -0.3097864 0.0392732 -1.0153570 0.0097008 -0.2728915 0.0233869 -1.1373584 56 O -1.0278538 -0.0483534 -0.0588674 -0.0354992 -0.9822779 -0.0076140 -0.0791876 -0.0110265 -2.1848856 57 O -2.0795946 0.0507354 -0.3097864 0.0392732 -1.0153570 0.0097008 -0.2728915 0.0233869 -1.1373584 58 O -1.0278538 -0.0483534 -0.0588674 -0.0354992 -0.9822779 -0.0076140 -0.0791876 -0.0110265 -2.1848856 59 O -1.2421854 0.3460446 -0.1639682 0.3766468 -1.7812353 0.3019677 -0.1702092 0.3118188 -1.1888528 60 O -1.3351109 0.4657700 0.2338670 0.4149025 -1.7043190 -0.2858308 0.2174351 -0.3179791 -1.1903702 61 O -1.0278538 -0.0483534 0.0588674 -0.0354992 -0.9822779 0.0076140 0.0791876 0.0110265 -2.1848856 62 O -1.0278538 0.0483534 0.0588674 0.0354992 -0.9822779 -0.0076140 0.0791876 -0.0110265 -2.1848856 63 O -1.2421854 -0.3460446 -0.1639682 -0.3766468 -1.7812353 -0.3019677 -0.1702092 -0.3118188 -1.1888528 64 O -2.0795946 -0.0507354 0.3097864 -0.0392732 -1.0153570 0.0097008 0.2728915 0.0233869 -1.1373584 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4768 Number of blocks in projector: 4768 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: 1056 Use submatrix version of eigh solver. (1) Block: 500 / 1056 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 1056 / 1056 (2) Block: 250 / 556 (2) 231 eigenvectors found. (2) Block: 500 / 556 (2) 232 eigenvectors found. (2) Block: 556 / 556 (2) 48 eigenvectors found. (2) Complementary block size: 45 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 536 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 992 Use submatrix version of eigh solver. (1) Block: 500 / 992 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 992 / 992 (1) 482 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 992 Use submatrix version of eigh solver. (1) Block: 500 / 992 (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: 992 / 992 (1) 481 eigenvectors found. (1) Complementary block size: 23 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 240 eigenvectors found. (2) Block: 500 / 576 (2) 241 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 566 eigenvectors found. (1) Complementary block size: 9 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 240 eigenvectors found. (2) Block: 500 / 576 (2) 241 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 566 eigenvectors found. (1) Complementary block size: 9 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 240 eigenvectors found. (2) Block: 500 / 576 (2) 241 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 566 eigenvectors found. (1) Complementary block size: 9 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4768, 4694), data: False |-- (576, 566), data: False |-- (576, 566), data: False |-- (576, 17), data: (576, 27) @ (27, 17) |-- (76, 68), data: True |-- (250, 241), data: True |-- (250, 240), data: True |-- (576, 566), data: False |-- (576, 566), data: False |-- (576, 17), data: (576, 27) @ (27, 17) |-- (76, 68), data: True |-- (250, 241), data: True |-- (250, 240), data: True |-- (576, 566), data: False |-- (576, 566), data: False |-- (576, 17), data: (576, 27) @ (27, 17) |-- (76, 68), data: True |-- (250, 241), data: True |-- (250, 240), data: True |-- (992, 980), data: False |-- (992, 11), data: (992, 23) @ (23, 11) |-- (492, 481), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (992, 980), data: False |-- (992, 10), data: (992, 22) @ (22, 10) |-- (492, 482), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (1056, 1036), data: False |-- (1056, 20), data: (1056, 40) @ (40, 20) |-- (556, 536), data: False |-- (556, 25), data: (556, 45) @ (45, 25) |-- (56, 48), data: True |-- (250, 232), data: True |-- (250, 231), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 230), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 960 - Time: 1.567 Solver_block: 200 / 960 - Time: 1.316 Solver_block: 300 / 960 - Time: 1.319 Solver_block: 400 / 960 - Time: 1.300 Solver_block: 500 / 960 - Time: 1.324 Solver_block: 600 / 960 - Time: 1.314 Solver_block: 700 / 960 - Time: 1.330 Solver_block: 800 / 960 - Time: 1.301 Solver_block: 900 / 960 - Time: 1.322 Solver_block: 960 / 960 - Time: 0.888 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 13.320 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4768 Number of blocks in projector: 4768 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: 1056 Use submatrix version of eigh solver. (1) Block: 500 / 1056 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 1056 / 1056 (2) Block: 250 / 556 (2) 231 eigenvectors found. (2) Block: 500 / 556 (2) 232 eigenvectors found. (2) Block: 556 / 556 (2) 48 eigenvectors found. (2) Complementary block size: 45 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 536 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 992 Use submatrix version of eigh solver. (1) Block: 500 / 992 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 992 / 992 (1) 482 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 992 Use submatrix version of eigh solver. (1) Block: 500 / 992 (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: 992 / 992 (1) 481 eigenvectors found. (1) Complementary block size: 23 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 240 eigenvectors found. (2) Block: 500 / 576 (2) 241 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 566 eigenvectors found. (1) Complementary block size: 9 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 240 eigenvectors found. (2) Block: 500 / 576 (2) 241 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 566 eigenvectors found. (1) Complementary block size: 9 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 240 eigenvectors found. (2) Block: 500 / 576 (2) 241 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 566 eigenvectors found. (1) Complementary block size: 9 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4768, 4694), data: False |-- (576, 566), data: False |-- (576, 566), data: False |-- (576, 17), data: (576, 27) @ (27, 17) |-- (76, 68), data: True |-- (250, 241), data: True |-- (250, 240), data: True |-- (576, 566), data: False |-- (576, 566), data: False |-- (576, 17), data: (576, 27) @ (27, 17) |-- (76, 68), data: True |-- (250, 241), data: True |-- (250, 240), data: True |-- (576, 566), data: False |-- (576, 566), data: False |-- (576, 17), data: (576, 27) @ (27, 17) |-- (76, 68), data: True |-- (250, 241), data: True |-- (250, 240), data: True |-- (992, 980), data: False |-- (992, 11), data: (992, 23) @ (23, 11) |-- (492, 481), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (992, 980), data: False |-- (992, 10), data: (992, 22) @ (22, 10) |-- (492, 482), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (1056, 1036), data: False |-- (1056, 20), data: (1056, 40) @ (40, 20) |-- (556, 536), data: False |-- (556, 25), data: (556, 45) @ (45, 25) |-- (56, 48), data: True |-- (250, 232), data: True |-- (250, 231), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 230), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 13:16:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:16:35]------------------------- 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 7.295840550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.092109189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.029656540000000 Atomic positions (fractional): 1 K 0.70644243512150 0.36664015173432 0.08631753840019 39.098 2 K 0.29355756487849 0.63335984826568 0.91368246159981 39.098 3 K 0.00000000000000 0.51030269443215 0.25000000000000 39.098 4 K 0.00000000000000 0.48969730556785 0.75000000000000 39.098 5 K 0.50000000000000 0.01030269443215 0.25000000000000 39.098 6 K 0.50000000000000 0.98969730556785 0.75000000000000 39.098 7 K 0.79355756487850 0.13335984826568 0.58631753840019 39.098 8 K 0.70644243512150 0.63335984826568 0.58631753840019 39.098 9 K 0.79355756487850 0.86664015173432 0.08631753840019 39.098 10 K 0.20644243512151 0.86664015173432 0.41368246159981 39.098 11 K 0.20644243512151 0.13335984826568 0.91368246159981 39.098 12 K 0.29355756487849 0.36664015173432 0.41368246159981 39.098 13 Na 0.00000000000000 0.29307069684300 0.75000000000000 22.990 14 Na 0.00000000000000 0.03030164961475 0.25000000000000 22.990 15 Na 0.50000000000000 0.25760424666526 0.75000000000000 22.990 16 Na 0.00000000000000 0.75760424666526 0.75000000000000 22.990 17 Na 0.00000000000000 0.70692930315700 0.25000000000000 22.990 18 Na 0.50000000000000 0.74239575333474 0.25000000000000 22.990 19 Na 0.00000000000000 0.96969835038525 0.75000000000000 22.990 20 Na 0.50000000000000 0.79307069684300 0.75000000000000 22.990 21 Na 0.50000000000000 0.46969835038525 0.75000000000000 22.990 22 Na 0.00000000000000 0.24239575333474 0.25000000000000 22.990 23 Na 0.50000000000000 0.53030164961475 0.25000000000000 22.990 24 Na 0.50000000000000 0.20692930315700 0.25000000000000 22.990 25 N 0.73940525901909 0.63064700077113 0.01693390478469 14.007 26 N 0.73940525901909 0.36935299922887 0.51693390478469 14.007 27 N 0.76059474098091 0.86935299922887 0.51693390478469 14.007 28 N 0.76059474098091 0.13064700077113 0.01693390478469 14.007 29 N 0.26059474098091 0.63064700077113 0.48306609521531 14.007 30 N 0.23940525901909 0.13064700077113 0.48306609521531 14.007 31 N 0.26059474098091 0.36935299922887 0.98306609521531 14.007 32 N 0.23940525901909 0.86935299922887 0.98306609521531 14.007 33 O 0.07961324081562 0.63485318709538 0.54121014395356 15.999 34 O 0.14444437547978 0.80102616849877 0.05067435621612 15.999 35 O 0.64444437547978 0.69897383150123 0.94932564378388 15.999 36 O 0.42038675918439 0.13485318709538 0.54121014395356 15.999 37 O 0.35555562452022 0.69897383150123 0.55067435621612 15.999 38 O 0.35555562452022 0.30102616849878 0.05067435621612 15.999 39 O 0.64444437547978 0.30102616849878 0.44932564378388 15.999 40 O 0.26917890831820 0.36889352939842 0.78478595197902 15.999 41 O 0.92038675918438 0.63485318709538 0.95878985604644 15.999 42 O 0.73082109168180 0.36889352939842 0.71521404802098 15.999 43 O 0.92038675918438 0.36514681290462 0.45878985604644 15.999 44 O 0.66121421620224 0.55720772182486 0.95069952275140 15.999 45 O 0.83878578379776 0.05720772182486 0.95069952275140 15.999 46 O 0.16121421620224 0.94279227817514 0.04930047724860 15.999 47 O 0.23082109168180 0.13110647060158 0.28478595197902 15.999 48 O 0.16121421620224 0.05720772182486 0.54930047724860 15.999 49 O 0.83878578379776 0.94279227817514 0.45069952275140 15.999 50 O 0.85555562452022 0.80102616849877 0.44932564378388 15.999 51 O 0.66121421620224 0.44279227817514 0.45069952275140 15.999 52 O 0.85555562452022 0.19897383150122 0.94932564378388 15.999 53 O 0.76917890831820 0.86889352939842 0.71521404802098 15.999 54 O 0.57961324081562 0.86514681290462 0.45878985604644 15.999 55 O 0.57961324081562 0.13485318709538 0.95878985604644 15.999 56 O 0.23082109168180 0.86889352939842 0.78478595197902 15.999 57 O 0.42038675918439 0.86514681290462 0.04121014395356 15.999 58 O 0.76917890831820 0.13110647060158 0.21521404802098 15.999 59 O 0.33878578379776 0.55720772182486 0.54930047724860 15.999 60 O 0.14444437547978 0.19897383150122 0.55067435621612 15.999 61 O 0.26917890831820 0.63110647060158 0.28478595197902 15.999 62 O 0.73082109168180 0.63110647060158 0.21521404802098 15.999 63 O 0.33878578379776 0.44279227817514 0.04930047724860 15.999 64 O 0.07961324081562 0.36514681290462 0.04121014395356 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.295840550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.092109189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.059313080000001 Atomic positions (fractional): 1 K 0.70644243512150 0.36664015173432 0.04315876920010 39.098 > 1 2 K 0.70644243512150 0.36664015173432 0.54315876920010 39.098 > 1 3 K 0.29355756487849 0.63335984826568 0.45684123079990 39.098 > 3 4 K 0.29355756487849 0.63335984826568 0.95684123079990 39.098 > 3 5 K 0.00000000000000 0.51030269443215 0.12500000000000 39.098 > 5 6 K 0.00000000000000 0.51030269443215 0.62500000000000 39.098 > 5 7 K 0.00000000000000 0.48969730556785 0.37500000000000 39.098 > 7 8 K 0.00000000000000 0.48969730556785 0.87500000000000 39.098 > 7 9 K 0.50000000000000 0.01030269443215 0.12500000000000 39.098 > 9 10 K 0.50000000000000 0.01030269443215 0.62500000000000 39.098 > 9 11 K 0.50000000000000 0.98969730556785 0.37500000000000 39.098 > 11 12 K 0.50000000000000 0.98969730556785 0.87500000000000 39.098 > 11 13 K 0.79355756487850 0.13335984826568 0.29315876920010 39.098 > 13 14 K 0.79355756487850 0.13335984826568 0.79315876920010 39.098 > 13 15 K 0.70644243512150 0.63335984826568 0.29315876920010 39.098 > 15 16 K 0.70644243512150 0.63335984826568 0.79315876920010 39.098 > 15 17 K 0.79355756487850 0.86664015173432 0.04315876920010 39.098 > 17 18 K 0.79355756487850 0.86664015173432 0.54315876920010 39.098 > 17 19 K 0.20644243512151 0.86664015173432 0.20684123079990 39.098 > 19 20 K 0.20644243512151 0.86664015173432 0.70684123079990 39.098 > 19 21 K 0.20644243512151 0.13335984826568 0.45684123079990 39.098 > 21 22 K 0.20644243512151 0.13335984826568 0.95684123079990 39.098 > 21 23 K 0.29355756487849 0.36664015173432 0.20684123079990 39.098 > 23 24 K 0.29355756487849 0.36664015173432 0.70684123079990 39.098 > 23 25 Na 0.00000000000000 0.29307069684300 0.37500000000000 22.990 > 25 26 Na 0.00000000000000 0.29307069684300 0.87500000000000 22.990 > 25 27 Na 0.00000000000000 0.03030164961475 0.12500000000000 22.990 > 27 28 Na 0.00000000000000 0.03030164961475 0.62500000000000 22.990 > 27 29 Na 0.50000000000000 0.25760424666526 0.37500000000000 22.990 > 29 30 Na 0.50000000000000 0.25760424666526 0.87500000000000 22.990 > 29 31 Na 0.00000000000000 0.75760424666526 0.37500000000000 22.990 > 31 32 Na 0.00000000000000 0.75760424666526 0.87500000000000 22.990 > 31 33 Na 0.00000000000000 0.70692930315700 0.12500000000000 22.990 > 33 34 Na 0.00000000000000 0.70692930315700 0.62500000000000 22.990 > 33 35 Na 0.50000000000000 0.74239575333474 0.12500000000000 22.990 > 35 36 Na 0.50000000000000 0.74239575333474 0.62500000000000 22.990 > 35 37 Na 0.00000000000000 0.96969835038525 0.37500000000000 22.990 > 37 38 Na 0.00000000000000 0.96969835038525 0.87500000000000 22.990 > 37 39 Na 0.50000000000000 0.79307069684300 0.37500000000000 22.990 > 39 40 Na 0.50000000000000 0.79307069684300 0.87500000000000 22.990 > 39 41 Na 0.50000000000000 0.46969835038525 0.37500000000000 22.990 > 41 42 Na 0.50000000000000 0.46969835038525 0.87500000000000 22.990 > 41 43 Na 0.00000000000000 0.24239575333474 0.12500000000000 22.990 > 43 44 Na 0.00000000000000 0.24239575333474 0.62500000000000 22.990 > 43 45 Na 0.50000000000000 0.53030164961475 0.12500000000000 22.990 > 45 46 Na 0.50000000000000 0.53030164961475 0.62500000000000 22.990 > 45 47 Na 0.50000000000000 0.20692930315700 0.12500000000000 22.990 > 47 48 Na 0.50000000000000 0.20692930315700 0.62500000000000 22.990 > 47 49 N 0.73940525901909 0.63064700077113 0.00846695239235 14.007 > 49 50 N 0.73940525901909 0.63064700077113 0.50846695239235 14.007 > 49 51 N 0.73940525901909 0.36935299922887 0.25846695239235 14.007 > 51 52 N 0.73940525901909 0.36935299922887 0.75846695239235 14.007 > 51 53 N 0.76059474098091 0.86935299922887 0.25846695239235 14.007 > 53 54 N 0.76059474098091 0.86935299922887 0.75846695239235 14.007 > 53 55 N 0.76059474098091 0.13064700077113 0.00846695239235 14.007 > 55 56 N 0.76059474098091 0.13064700077113 0.50846695239235 14.007 > 55 57 N 0.26059474098091 0.63064700077113 0.24153304760765 14.007 > 57 58 N 0.26059474098091 0.63064700077113 0.74153304760765 14.007 > 57 59 N 0.23940525901909 0.13064700077113 0.24153304760765 14.007 > 59 60 N 0.23940525901909 0.13064700077113 0.74153304760765 14.007 > 59 61 N 0.26059474098091 0.36935299922887 0.49153304760765 14.007 > 61 62 N 0.26059474098091 0.36935299922887 0.99153304760765 14.007 > 61 63 N 0.23940525901909 0.86935299922887 0.49153304760765 14.007 > 63 64 N 0.23940525901909 0.86935299922887 0.99153304760765 14.007 > 63 65 O 0.07961324081562 0.63485318709538 0.27060507197678 15.999 > 65 66 O 0.07961324081562 0.63485318709538 0.77060507197678 15.999 > 65 67 O 0.14444437547978 0.80102616849877 0.02533717810806 15.999 > 67 68 O 0.14444437547978 0.80102616849877 0.52533717810806 15.999 > 67 69 O 0.64444437547978 0.69897383150123 0.47466282189194 15.999 > 69 70 O 0.64444437547978 0.69897383150123 0.97466282189194 15.999 > 69 71 O 0.42038675918439 0.13485318709538 0.27060507197678 15.999 > 71 72 O 0.42038675918439 0.13485318709538 0.77060507197678 15.999 > 71 73 O 0.35555562452022 0.69897383150123 0.27533717810806 15.999 > 73 74 O 0.35555562452022 0.69897383150123 0.77533717810806 15.999 > 73 75 O 0.35555562452022 0.30102616849878 0.02533717810806 15.999 > 75 76 O 0.35555562452022 0.30102616849878 0.52533717810806 15.999 > 75 77 O 0.64444437547978 0.30102616849878 0.22466282189194 15.999 > 77 78 O 0.64444437547978 0.30102616849878 0.72466282189194 15.999 > 77 79 O 0.26917890831820 0.36889352939842 0.39239297598951 15.999 > 79 80 O 0.26917890831820 0.36889352939842 0.89239297598951 15.999 > 79 81 O 0.92038675918438 0.63485318709538 0.47939492802322 15.999 > 81 82 O 0.92038675918438 0.63485318709538 0.97939492802322 15.999 > 81 83 O 0.73082109168180 0.36889352939842 0.35760702401049 15.999 > 83 84 O 0.73082109168180 0.36889352939842 0.85760702401049 15.999 > 83 85 O 0.92038675918438 0.36514681290462 0.22939492802322 15.999 > 85 86 O 0.92038675918438 0.36514681290462 0.72939492802322 15.999 > 85 87 O 0.66121421620224 0.55720772182486 0.47534976137570 15.999 > 87 88 O 0.66121421620224 0.55720772182486 0.97534976137570 15.999 > 87 89 O 0.83878578379776 0.05720772182486 0.47534976137570 15.999 > 89 90 O 0.83878578379776 0.05720772182486 0.97534976137570 15.999 > 89 91 O 0.16121421620224 0.94279227817514 0.02465023862430 15.999 > 91 92 O 0.16121421620224 0.94279227817514 0.52465023862430 15.999 > 91 93 O 0.23082109168180 0.13110647060158 0.14239297598951 15.999 > 93 94 O 0.23082109168180 0.13110647060158 0.64239297598951 15.999 > 93 95 O 0.16121421620224 0.05720772182486 0.27465023862430 15.999 > 95 96 O 0.16121421620224 0.05720772182486 0.77465023862430 15.999 > 95 97 O 0.83878578379776 0.94279227817514 0.22534976137570 15.999 > 97 98 O 0.83878578379776 0.94279227817514 0.72534976137570 15.999 > 97 99 O 0.85555562452022 0.80102616849877 0.22466282189194 15.999 > 99 100 O 0.85555562452022 0.80102616849877 0.72466282189194 15.999 > 99 101 O 0.66121421620224 0.44279227817514 0.22534976137570 15.999 > 101 102 O 0.66121421620224 0.44279227817514 0.72534976137570 15.999 > 101 103 O 0.85555562452022 0.19897383150122 0.47466282189194 15.999 > 103 104 O 0.85555562452022 0.19897383150122 0.97466282189194 15.999 > 103 105 O 0.76917890831820 0.86889352939842 0.35760702401049 15.999 > 105 106 O 0.76917890831820 0.86889352939842 0.85760702401049 15.999 > 105 107 O 0.57961324081562 0.86514681290462 0.22939492802322 15.999 > 107 108 O 0.57961324081562 0.86514681290462 0.72939492802322 15.999 > 107 109 O 0.57961324081562 0.13485318709538 0.47939492802322 15.999 > 109 110 O 0.57961324081562 0.13485318709538 0.97939492802322 15.999 > 109 111 O 0.23082109168180 0.86889352939842 0.39239297598951 15.999 > 111 112 O 0.23082109168180 0.86889352939842 0.89239297598951 15.999 > 111 113 O 0.42038675918439 0.86514681290462 0.02060507197678 15.999 > 113 114 O 0.42038675918439 0.86514681290462 0.52060507197678 15.999 > 113 115 O 0.76917890831820 0.13110647060158 0.10760702401049 15.999 > 115 116 O 0.76917890831820 0.13110647060158 0.60760702401049 15.999 > 115 117 O 0.33878578379776 0.55720772182486 0.27465023862430 15.999 > 117 118 O 0.33878578379776 0.55720772182486 0.77465023862430 15.999 > 117 119 O 0.14444437547978 0.19897383150122 0.27533717810806 15.999 > 119 120 O 0.14444437547978 0.19897383150122 0.77533717810806 15.999 > 119 121 O 0.26917890831820 0.63110647060158 0.14239297598951 15.999 > 121 122 O 0.26917890831820 0.63110647060158 0.64239297598951 15.999 > 121 123 O 0.73082109168180 0.63110647060158 0.10760702401049 15.999 > 123 124 O 0.73082109168180 0.63110647060158 0.60760702401049 15.999 > 123 125 O 0.33878578379776 0.44279227817514 0.02465023862430 15.999 > 125 126 O 0.33878578379776 0.44279227817514 0.52465023862430 15.999 > 125 127 O 0.07961324081562 0.36514681290462 0.02060507197678 15.999 > 127 128 O 0.07961324081562 0.36514681290462 0.52060507197678 15.999 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6101521 0.0000000 0.0000000 0.0000000 2.5838921 0.0000000 0.0000000 0.0000000 2.6218550 -------------------------- Born effective charges -------------------------- 1 K 1.2811427 -0.0004943 -0.0141478 -0.0266395 1.0441478 0.0162855 -0.0215134 0.0173004 1.3574730 2 K 1.2811427 -0.0004943 -0.0141478 -0.0266395 1.0441478 0.0162855 -0.0215134 0.0173004 1.3574730 3 K 1.1269766 -0.0000000 -0.0049713 -0.0000000 1.2518145 -0.0000000 0.0092452 0.0000000 1.0663965 4 K 1.1269766 -0.0000000 -0.0049713 -0.0000000 1.2518145 -0.0000000 0.0092452 0.0000000 1.0663965 5 K 1.1269766 -0.0000000 0.0049713 -0.0000000 1.2518145 -0.0000000 -0.0092452 0.0000000 1.0663965 6 K 1.1269766 -0.0000000 0.0049713 -0.0000000 1.2518145 -0.0000000 -0.0092452 0.0000000 1.0663965 7 K 1.2811427 -0.0004943 0.0141478 -0.0266395 1.0441478 -0.0162855 0.0215134 -0.0173004 1.3574730 8 K 1.2811427 0.0004943 -0.0141478 0.0266395 1.0441478 -0.0162855 -0.0215134 -0.0173004 1.3574730 9 K 1.2811427 0.0004943 0.0141478 0.0266395 1.0441478 0.0162855 0.0215134 0.0173004 1.3574730 10 K 1.2811427 -0.0004943 0.0141478 -0.0266395 1.0441478 -0.0162855 0.0215134 -0.0173004 1.3574730 11 K 1.2811427 0.0004943 0.0141478 0.0266395 1.0441478 0.0162855 0.0215134 0.0173004 1.3574730 12 K 1.2811427 0.0004943 -0.0141478 0.0266395 1.0441478 -0.0162855 -0.0215134 -0.0173004 1.3574730 13 Na 1.0344907 -0.0000000 0.0313353 -0.0000000 1.1217351 -0.0000000 0.0757093 0.0000000 1.0293642 14 Na 1.0525834 -0.0000000 0.0140753 -0.0000000 1.0800541 -0.0000000 0.0580876 0.0000000 1.0431354 15 Na 1.0705990 -0.0000000 -0.0119675 -0.0000000 1.1257225 -0.0000000 -0.0453539 0.0000000 1.0514622 16 Na 1.0705990 -0.0000000 0.0119675 -0.0000000 1.1257225 -0.0000000 0.0453539 0.0000000 1.0514622 17 Na 1.0344907 -0.0000000 0.0313353 -0.0000000 1.1217351 -0.0000000 0.0757093 0.0000000 1.0293642 18 Na 1.0705990 -0.0000000 -0.0119675 -0.0000000 1.1257225 -0.0000000 -0.0453539 0.0000000 1.0514622 19 Na 1.0525834 -0.0000000 0.0140753 -0.0000000 1.0800541 -0.0000000 0.0580876 0.0000000 1.0431354 20 Na 1.0344907 -0.0000000 -0.0313353 -0.0000000 1.1217351 -0.0000000 -0.0757093 0.0000000 1.0293642 21 Na 1.0525834 -0.0000000 -0.0140753 -0.0000000 1.0800541 -0.0000000 -0.0580876 0.0000000 1.0431354 22 Na 1.0705990 -0.0000000 0.0119675 -0.0000000 1.1257225 -0.0000000 0.0453539 0.0000000 1.0514622 23 Na 1.0525834 -0.0000000 -0.0140753 -0.0000000 1.0800541 -0.0000000 -0.0580876 0.0000000 1.0431354 24 Na 1.0344907 -0.0000000 -0.0313353 -0.0000000 1.1217351 -0.0000000 -0.0757093 0.0000000 1.0293642 25 N 2.2612771 -0.0498375 0.0185306 -0.0176364 2.1493782 0.0020113 0.0616083 -0.0159350 2.2488148 26 N 2.2612771 0.0498375 0.0185306 0.0176364 2.1493782 -0.0020113 0.0616083 0.0159350 2.2488148 27 N 2.2612771 -0.0498375 -0.0185306 -0.0176364 2.1493782 -0.0020113 -0.0616083 0.0159350 2.2488148 28 N 2.2612771 0.0498375 -0.0185306 0.0176364 2.1493782 0.0020113 -0.0616083 -0.0159350 2.2488148 29 N 2.2612771 0.0498375 0.0185306 0.0176364 2.1493782 -0.0020113 0.0616083 0.0159350 2.2488148 30 N 2.2612771 -0.0498375 -0.0185306 -0.0176364 2.1493782 -0.0020113 -0.0616083 0.0159350 2.2488148 31 N 2.2612771 -0.0498375 0.0185306 -0.0176364 2.1493782 0.0020113 0.0616083 -0.0159350 2.2488148 32 N 2.2612771 0.0498375 -0.0185306 0.0176364 2.1493782 0.0020113 -0.0616083 -0.0159350 2.2488148 33 O -2.0795946 0.0507354 0.3097864 0.0392732 -1.0153570 -0.0097008 0.2728915 -0.0233869 -1.1373584 34 O -1.3351109 -0.4657700 0.2338670 -0.4149025 -1.7043190 0.2858308 0.2174351 0.3179791 -1.1903702 35 O -1.3351109 0.4657700 -0.2338670 0.4149025 -1.7043190 0.2858308 -0.2174351 0.3179791 -1.1903702 36 O -2.0795946 -0.0507354 -0.3097864 -0.0392732 -1.0153570 -0.0097008 -0.2728915 -0.0233869 -1.1373584 37 O -1.3351109 -0.4657700 -0.2338670 -0.4149025 -1.7043190 -0.2858308 -0.2174351 -0.3179791 -1.1903702 38 O -1.3351109 0.4657700 -0.2338670 0.4149025 -1.7043190 0.2858308 -0.2174351 0.3179791 -1.1903702 39 O -1.3351109 -0.4657700 -0.2338670 -0.4149025 -1.7043190 -0.2858308 -0.2174351 -0.3179791 -1.1903702 40 O -1.0278538 0.0483534 0.0588674 0.0354992 -0.9822779 -0.0076140 0.0791876 -0.0110265 -2.1848856 41 O -2.0795946 -0.0507354 0.3097864 -0.0392732 -1.0153570 0.0097008 0.2728915 0.0233869 -1.1373584 42 O -1.0278538 -0.0483534 0.0588674 -0.0354992 -0.9822779 0.0076140 0.0791876 0.0110265 -2.1848856 43 O -2.0795946 0.0507354 0.3097864 0.0392732 -1.0153570 -0.0097008 0.2728915 -0.0233869 -1.1373584 44 O -1.2421854 -0.3460446 -0.1639682 -0.3766468 -1.7812353 -0.3019677 -0.1702092 -0.3118188 -1.1888528 45 O -1.2421854 0.3460446 0.1639682 0.3766468 -1.7812353 -0.3019677 0.1702092 -0.3118188 -1.1888528 46 O -1.2421854 0.3460446 0.1639682 0.3766468 -1.7812353 -0.3019677 0.1702092 -0.3118188 -1.1888528 47 O -1.0278538 0.0483534 -0.0588674 0.0354992 -0.9822779 0.0076140 -0.0791876 0.0110265 -2.1848856 48 O -1.2421854 -0.3460446 0.1639682 -0.3766468 -1.7812353 0.3019677 0.1702092 0.3118188 -1.1888528 49 O -1.2421854 -0.3460446 0.1639682 -0.3766468 -1.7812353 0.3019677 0.1702092 0.3118188 -1.1888528 50 O -1.3351109 0.4657700 0.2338670 0.4149025 -1.7043190 -0.2858308 0.2174351 -0.3179791 -1.1903702 51 O -1.2421854 0.3460446 -0.1639682 0.3766468 -1.7812353 0.3019677 -0.1702092 0.3118188 -1.1888528 52 O -1.3351109 -0.4657700 0.2338670 -0.4149025 -1.7043190 0.2858308 0.2174351 0.3179791 -1.1903702 53 O -1.0278538 0.0483534 -0.0588674 0.0354992 -0.9822779 0.0076140 -0.0791876 0.0110265 -2.1848856 54 O -2.0795946 -0.0507354 -0.3097864 -0.0392732 -1.0153570 -0.0097008 -0.2728915 -0.0233869 -1.1373584 55 O -2.0795946 0.0507354 -0.3097864 0.0392732 -1.0153570 0.0097008 -0.2728915 0.0233869 -1.1373584 56 O -1.0278538 -0.0483534 -0.0588674 -0.0354992 -0.9822779 -0.0076140 -0.0791876 -0.0110265 -2.1848856 57 O -2.0795946 0.0507354 -0.3097864 0.0392732 -1.0153570 0.0097008 -0.2728915 0.0233869 -1.1373584 58 O -1.0278538 -0.0483534 -0.0588674 -0.0354992 -0.9822779 -0.0076140 -0.0791876 -0.0110265 -2.1848856 59 O -1.2421854 0.3460446 -0.1639682 0.3766468 -1.7812353 0.3019677 -0.1702092 0.3118188 -1.1888528 60 O -1.3351109 0.4657700 0.2338670 0.4149025 -1.7043190 -0.2858308 0.2174351 -0.3179791 -1.1903702 61 O -1.0278538 -0.0483534 0.0588674 -0.0354992 -0.9822779 0.0076140 0.0791876 0.0110265 -2.1848856 62 O -1.0278538 0.0483534 0.0588674 0.0354992 -0.9822779 -0.0076140 0.0791876 -0.0110265 -2.1848856 63 O -1.2421854 -0.3460446 -0.1639682 -0.3766468 -1.7812353 -0.3019677 -0.1702092 -0.3118188 -1.1888528 64 O -2.0795946 -0.0507354 0.3097864 -0.0392732 -1.0153570 0.0097008 0.2728915 0.0233869 -1.1373584 ---------------------------------------------------------------------------- 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[ 5, 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[ 27, 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[ 29, 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[ 67, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 79, 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[ 87, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:17:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:17:35]------------------------- 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 7.295840550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.092109189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.029656540000000 Atomic positions (fractional): 1 K 0.70644243512150 0.36664015173432 0.08631753840019 39.098 2 K 0.29355756487849 0.63335984826568 0.91368246159981 39.098 3 K 0.00000000000000 0.51030269443215 0.25000000000000 39.098 4 K 0.00000000000000 0.48969730556785 0.75000000000000 39.098 5 K 0.50000000000000 0.01030269443215 0.25000000000000 39.098 6 K 0.50000000000000 0.98969730556785 0.75000000000000 39.098 7 K 0.79355756487850 0.13335984826568 0.58631753840019 39.098 8 K 0.70644243512150 0.63335984826568 0.58631753840019 39.098 9 K 0.79355756487850 0.86664015173432 0.08631753840019 39.098 10 K 0.20644243512151 0.86664015173432 0.41368246159981 39.098 11 K 0.20644243512151 0.13335984826568 0.91368246159981 39.098 12 K 0.29355756487849 0.36664015173432 0.41368246159981 39.098 13 Na 0.00000000000000 0.29307069684300 0.75000000000000 22.990 14 Na 0.00000000000000 0.03030164961475 0.25000000000000 22.990 15 Na 0.50000000000000 0.25760424666526 0.75000000000000 22.990 16 Na 0.00000000000000 0.75760424666526 0.75000000000000 22.990 17 Na 0.00000000000000 0.70692930315700 0.25000000000000 22.990 18 Na 0.50000000000000 0.74239575333474 0.25000000000000 22.990 19 Na 0.00000000000000 0.96969835038525 0.75000000000000 22.990 20 Na 0.50000000000000 0.79307069684300 0.75000000000000 22.990 21 Na 0.50000000000000 0.46969835038525 0.75000000000000 22.990 22 Na 0.00000000000000 0.24239575333474 0.25000000000000 22.990 23 Na 0.50000000000000 0.53030164961475 0.25000000000000 22.990 24 Na 0.50000000000000 0.20692930315700 0.25000000000000 22.990 25 N 0.73940525901909 0.63064700077113 0.01693390478469 14.007 26 N 0.73940525901909 0.36935299922887 0.51693390478469 14.007 27 N 0.76059474098091 0.86935299922887 0.51693390478469 14.007 28 N 0.76059474098091 0.13064700077113 0.01693390478469 14.007 29 N 0.26059474098091 0.63064700077113 0.48306609521531 14.007 30 N 0.23940525901909 0.13064700077113 0.48306609521531 14.007 31 N 0.26059474098091 0.36935299922887 0.98306609521531 14.007 32 N 0.23940525901909 0.86935299922887 0.98306609521531 14.007 33 O 0.07961324081562 0.63485318709538 0.54121014395356 15.999 34 O 0.14444437547978 0.80102616849877 0.05067435621612 15.999 35 O 0.64444437547978 0.69897383150123 0.94932564378388 15.999 36 O 0.42038675918439 0.13485318709538 0.54121014395356 15.999 37 O 0.35555562452022 0.69897383150123 0.55067435621612 15.999 38 O 0.35555562452022 0.30102616849878 0.05067435621612 15.999 39 O 0.64444437547978 0.30102616849878 0.44932564378388 15.999 40 O 0.26917890831820 0.36889352939842 0.78478595197902 15.999 41 O 0.92038675918438 0.63485318709538 0.95878985604644 15.999 42 O 0.73082109168180 0.36889352939842 0.71521404802098 15.999 43 O 0.92038675918438 0.36514681290462 0.45878985604644 15.999 44 O 0.66121421620224 0.55720772182486 0.95069952275140 15.999 45 O 0.83878578379776 0.05720772182486 0.95069952275140 15.999 46 O 0.16121421620224 0.94279227817514 0.04930047724860 15.999 47 O 0.23082109168180 0.13110647060158 0.28478595197902 15.999 48 O 0.16121421620224 0.05720772182486 0.54930047724860 15.999 49 O 0.83878578379776 0.94279227817514 0.45069952275140 15.999 50 O 0.85555562452022 0.80102616849877 0.44932564378388 15.999 51 O 0.66121421620224 0.44279227817514 0.45069952275140 15.999 52 O 0.85555562452022 0.19897383150122 0.94932564378388 15.999 53 O 0.76917890831820 0.86889352939842 0.71521404802098 15.999 54 O 0.57961324081562 0.86514681290462 0.45878985604644 15.999 55 O 0.57961324081562 0.13485318709538 0.95878985604644 15.999 56 O 0.23082109168180 0.86889352939842 0.78478595197902 15.999 57 O 0.42038675918439 0.86514681290462 0.04121014395356 15.999 58 O 0.76917890831820 0.13110647060158 0.21521404802098 15.999 59 O 0.33878578379776 0.55720772182486 0.54930047724860 15.999 60 O 0.14444437547978 0.19897383150122 0.55067435621612 15.999 61 O 0.26917890831820 0.63110647060158 0.28478595197902 15.999 62 O 0.73082109168180 0.63110647060158 0.21521404802098 15.999 63 O 0.33878578379776 0.44279227817514 0.04930047724860 15.999 64 O 0.07961324081562 0.36514681290462 0.04121014395356 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.295840550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.092109189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.059313080000001 Atomic positions (fractional): 1 K 0.70644243512150 0.36664015173432 0.04315876920010 39.098 > 1 2 K 0.70644243512150 0.36664015173432 0.54315876920010 39.098 > 1 3 K 0.29355756487849 0.63335984826568 0.45684123079990 39.098 > 3 4 K 0.29355756487849 0.63335984826568 0.95684123079990 39.098 > 3 5 K 0.00000000000000 0.51030269443215 0.12500000000000 39.098 > 5 6 K 0.00000000000000 0.51030269443215 0.62500000000000 39.098 > 5 7 K 0.00000000000000 0.48969730556785 0.37500000000000 39.098 > 7 8 K 0.00000000000000 0.48969730556785 0.87500000000000 39.098 > 7 9 K 0.50000000000000 0.01030269443215 0.12500000000000 39.098 > 9 10 K 0.50000000000000 0.01030269443215 0.62500000000000 39.098 > 9 11 K 0.50000000000000 0.98969730556785 0.37500000000000 39.098 > 11 12 K 0.50000000000000 0.98969730556785 0.87500000000000 39.098 > 11 13 K 0.79355756487850 0.13335984826568 0.29315876920010 39.098 > 13 14 K 0.79355756487850 0.13335984826568 0.79315876920010 39.098 > 13 15 K 0.70644243512150 0.63335984826568 0.29315876920010 39.098 > 15 16 K 0.70644243512150 0.63335984826568 0.79315876920010 39.098 > 15 17 K 0.79355756487850 0.86664015173432 0.04315876920010 39.098 > 17 18 K 0.79355756487850 0.86664015173432 0.54315876920010 39.098 > 17 19 K 0.20644243512151 0.86664015173432 0.20684123079990 39.098 > 19 20 K 0.20644243512151 0.86664015173432 0.70684123079990 39.098 > 19 21 K 0.20644243512151 0.13335984826568 0.45684123079990 39.098 > 21 22 K 0.20644243512151 0.13335984826568 0.95684123079990 39.098 > 21 23 K 0.29355756487849 0.36664015173432 0.20684123079990 39.098 > 23 24 K 0.29355756487849 0.36664015173432 0.70684123079990 39.098 > 23 25 Na 0.00000000000000 0.29307069684300 0.37500000000000 22.990 > 25 26 Na 0.00000000000000 0.29307069684300 0.87500000000000 22.990 > 25 27 Na 0.00000000000000 0.03030164961475 0.12500000000000 22.990 > 27 28 Na 0.00000000000000 0.03030164961475 0.62500000000000 22.990 > 27 29 Na 0.50000000000000 0.25760424666526 0.37500000000000 22.990 > 29 30 Na 0.50000000000000 0.25760424666526 0.87500000000000 22.990 > 29 31 Na 0.00000000000000 0.75760424666526 0.37500000000000 22.990 > 31 32 Na 0.00000000000000 0.75760424666526 0.87500000000000 22.990 > 31 33 Na 0.00000000000000 0.70692930315700 0.12500000000000 22.990 > 33 34 Na 0.00000000000000 0.70692930315700 0.62500000000000 22.990 > 33 35 Na 0.50000000000000 0.74239575333474 0.12500000000000 22.990 > 35 36 Na 0.50000000000000 0.74239575333474 0.62500000000000 22.990 > 35 37 Na 0.00000000000000 0.96969835038525 0.37500000000000 22.990 > 37 38 Na 0.00000000000000 0.96969835038525 0.87500000000000 22.990 > 37 39 Na 0.50000000000000 0.79307069684300 0.37500000000000 22.990 > 39 40 Na 0.50000000000000 0.79307069684300 0.87500000000000 22.990 > 39 41 Na 0.50000000000000 0.46969835038525 0.37500000000000 22.990 > 41 42 Na 0.50000000000000 0.46969835038525 0.87500000000000 22.990 > 41 43 Na 0.00000000000000 0.24239575333474 0.12500000000000 22.990 > 43 44 Na 0.00000000000000 0.24239575333474 0.62500000000000 22.990 > 43 45 Na 0.50000000000000 0.53030164961475 0.12500000000000 22.990 > 45 46 Na 0.50000000000000 0.53030164961475 0.62500000000000 22.990 > 45 47 Na 0.50000000000000 0.20692930315700 0.12500000000000 22.990 > 47 48 Na 0.50000000000000 0.20692930315700 0.62500000000000 22.990 > 47 49 N 0.73940525901909 0.63064700077113 0.00846695239235 14.007 > 49 50 N 0.73940525901909 0.63064700077113 0.50846695239235 14.007 > 49 51 N 0.73940525901909 0.36935299922887 0.25846695239235 14.007 > 51 52 N 0.73940525901909 0.36935299922887 0.75846695239235 14.007 > 51 53 N 0.76059474098091 0.86935299922887 0.25846695239235 14.007 > 53 54 N 0.76059474098091 0.86935299922887 0.75846695239235 14.007 > 53 55 N 0.76059474098091 0.13064700077113 0.00846695239235 14.007 > 55 56 N 0.76059474098091 0.13064700077113 0.50846695239235 14.007 > 55 57 N 0.26059474098091 0.63064700077113 0.24153304760765 14.007 > 57 58 N 0.26059474098091 0.63064700077113 0.74153304760765 14.007 > 57 59 N 0.23940525901909 0.13064700077113 0.24153304760765 14.007 > 59 60 N 0.23940525901909 0.13064700077113 0.74153304760765 14.007 > 59 61 N 0.26059474098091 0.36935299922887 0.49153304760765 14.007 > 61 62 N 0.26059474098091 0.36935299922887 0.99153304760765 14.007 > 61 63 N 0.23940525901909 0.86935299922887 0.49153304760765 14.007 > 63 64 N 0.23940525901909 0.86935299922887 0.99153304760765 14.007 > 63 65 O 0.07961324081562 0.63485318709538 0.27060507197678 15.999 > 65 66 O 0.07961324081562 0.63485318709538 0.77060507197678 15.999 > 65 67 O 0.14444437547978 0.80102616849877 0.02533717810806 15.999 > 67 68 O 0.14444437547978 0.80102616849877 0.52533717810806 15.999 > 67 69 O 0.64444437547978 0.69897383150123 0.47466282189194 15.999 > 69 70 O 0.64444437547978 0.69897383150123 0.97466282189194 15.999 > 69 71 O 0.42038675918439 0.13485318709538 0.27060507197678 15.999 > 71 72 O 0.42038675918439 0.13485318709538 0.77060507197678 15.999 > 71 73 O 0.35555562452022 0.69897383150123 0.27533717810806 15.999 > 73 74 O 0.35555562452022 0.69897383150123 0.77533717810806 15.999 > 73 75 O 0.35555562452022 0.30102616849878 0.02533717810806 15.999 > 75 76 O 0.35555562452022 0.30102616849878 0.52533717810806 15.999 > 75 77 O 0.64444437547978 0.30102616849878 0.22466282189194 15.999 > 77 78 O 0.64444437547978 0.30102616849878 0.72466282189194 15.999 > 77 79 O 0.26917890831820 0.36889352939842 0.39239297598951 15.999 > 79 80 O 0.26917890831820 0.36889352939842 0.89239297598951 15.999 > 79 81 O 0.92038675918438 0.63485318709538 0.47939492802322 15.999 > 81 82 O 0.92038675918438 0.63485318709538 0.97939492802322 15.999 > 81 83 O 0.73082109168180 0.36889352939842 0.35760702401049 15.999 > 83 84 O 0.73082109168180 0.36889352939842 0.85760702401049 15.999 > 83 85 O 0.92038675918438 0.36514681290462 0.22939492802322 15.999 > 85 86 O 0.92038675918438 0.36514681290462 0.72939492802322 15.999 > 85 87 O 0.66121421620224 0.55720772182486 0.47534976137570 15.999 > 87 88 O 0.66121421620224 0.55720772182486 0.97534976137570 15.999 > 87 89 O 0.83878578379776 0.05720772182486 0.47534976137570 15.999 > 89 90 O 0.83878578379776 0.05720772182486 0.97534976137570 15.999 > 89 91 O 0.16121421620224 0.94279227817514 0.02465023862430 15.999 > 91 92 O 0.16121421620224 0.94279227817514 0.52465023862430 15.999 > 91 93 O 0.23082109168180 0.13110647060158 0.14239297598951 15.999 > 93 94 O 0.23082109168180 0.13110647060158 0.64239297598951 15.999 > 93 95 O 0.16121421620224 0.05720772182486 0.27465023862430 15.999 > 95 96 O 0.16121421620224 0.05720772182486 0.77465023862430 15.999 > 95 97 O 0.83878578379776 0.94279227817514 0.22534976137570 15.999 > 97 98 O 0.83878578379776 0.94279227817514 0.72534976137570 15.999 > 97 99 O 0.85555562452022 0.80102616849877 0.22466282189194 15.999 > 99 100 O 0.85555562452022 0.80102616849877 0.72466282189194 15.999 > 99 101 O 0.66121421620224 0.44279227817514 0.22534976137570 15.999 > 101 102 O 0.66121421620224 0.44279227817514 0.72534976137570 15.999 > 101 103 O 0.85555562452022 0.19897383150122 0.47466282189194 15.999 > 103 104 O 0.85555562452022 0.19897383150122 0.97466282189194 15.999 > 103 105 O 0.76917890831820 0.86889352939842 0.35760702401049 15.999 > 105 106 O 0.76917890831820 0.86889352939842 0.85760702401049 15.999 > 105 107 O 0.57961324081562 0.86514681290462 0.22939492802322 15.999 > 107 108 O 0.57961324081562 0.86514681290462 0.72939492802322 15.999 > 107 109 O 0.57961324081562 0.13485318709538 0.47939492802322 15.999 > 109 110 O 0.57961324081562 0.13485318709538 0.97939492802322 15.999 > 109 111 O 0.23082109168180 0.86889352939842 0.39239297598951 15.999 > 111 112 O 0.23082109168180 0.86889352939842 0.89239297598951 15.999 > 111 113 O 0.42038675918439 0.86514681290462 0.02060507197678 15.999 > 113 114 O 0.42038675918439 0.86514681290462 0.52060507197678 15.999 > 113 115 O 0.76917890831820 0.13110647060158 0.10760702401049 15.999 > 115 116 O 0.76917890831820 0.13110647060158 0.60760702401049 15.999 > 115 117 O 0.33878578379776 0.55720772182486 0.27465023862430 15.999 > 117 118 O 0.33878578379776 0.55720772182486 0.77465023862430 15.999 > 117 119 O 0.14444437547978 0.19897383150122 0.27533717810806 15.999 > 119 120 O 0.14444437547978 0.19897383150122 0.77533717810806 15.999 > 119 121 O 0.26917890831820 0.63110647060158 0.14239297598951 15.999 > 121 122 O 0.26917890831820 0.63110647060158 0.64239297598951 15.999 > 121 123 O 0.73082109168180 0.63110647060158 0.10760702401049 15.999 > 123 124 O 0.73082109168180 0.63110647060158 0.60760702401049 15.999 > 123 125 O 0.33878578379776 0.44279227817514 0.02465023862430 15.999 > 125 126 O 0.33878578379776 0.44279227817514 0.52465023862430 15.999 > 125 127 O 0.07961324081562 0.36514681290462 0.02060507197678 15.999 > 127 128 O 0.07961324081562 0.36514681290462 0.52060507197678 15.999 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.6101521 0.0000000 0.0000000 0.0000000 2.5838921 0.0000000 0.0000000 0.0000000 2.6218550 -------------------------- Born effective charges -------------------------- 1 K 1.2811427 -0.0004943 -0.0141478 -0.0266395 1.0441478 0.0162855 -0.0215134 0.0173004 1.3574730 2 K 1.2811427 -0.0004943 -0.0141478 -0.0266395 1.0441478 0.0162855 -0.0215134 0.0173004 1.3574730 3 K 1.1269766 -0.0000000 -0.0049713 -0.0000000 1.2518145 -0.0000000 0.0092452 0.0000000 1.0663965 4 K 1.1269766 -0.0000000 -0.0049713 -0.0000000 1.2518145 -0.0000000 0.0092452 0.0000000 1.0663965 5 K 1.1269766 -0.0000000 0.0049713 -0.0000000 1.2518145 -0.0000000 -0.0092452 0.0000000 1.0663965 6 K 1.1269766 -0.0000000 0.0049713 -0.0000000 1.2518145 -0.0000000 -0.0092452 0.0000000 1.0663965 7 K 1.2811427 -0.0004943 0.0141478 -0.0266395 1.0441478 -0.0162855 0.0215134 -0.0173004 1.3574730 8 K 1.2811427 0.0004943 -0.0141478 0.0266395 1.0441478 -0.0162855 -0.0215134 -0.0173004 1.3574730 9 K 1.2811427 0.0004943 0.0141478 0.0266395 1.0441478 0.0162855 0.0215134 0.0173004 1.3574730 10 K 1.2811427 -0.0004943 0.0141478 -0.0266395 1.0441478 -0.0162855 0.0215134 -0.0173004 1.3574730 11 K 1.2811427 0.0004943 0.0141478 0.0266395 1.0441478 0.0162855 0.0215134 0.0173004 1.3574730 12 K 1.2811427 0.0004943 -0.0141478 0.0266395 1.0441478 -0.0162855 -0.0215134 -0.0173004 1.3574730 13 Na 1.0344907 -0.0000000 0.0313353 -0.0000000 1.1217351 -0.0000000 0.0757093 0.0000000 1.0293642 14 Na 1.0525834 -0.0000000 0.0140753 -0.0000000 1.0800541 -0.0000000 0.0580876 0.0000000 1.0431354 15 Na 1.0705990 -0.0000000 -0.0119675 -0.0000000 1.1257225 -0.0000000 -0.0453539 0.0000000 1.0514622 16 Na 1.0705990 -0.0000000 0.0119675 -0.0000000 1.1257225 -0.0000000 0.0453539 0.0000000 1.0514622 17 Na 1.0344907 -0.0000000 0.0313353 -0.0000000 1.1217351 -0.0000000 0.0757093 0.0000000 1.0293642 18 Na 1.0705990 -0.0000000 -0.0119675 -0.0000000 1.1257225 -0.0000000 -0.0453539 0.0000000 1.0514622 19 Na 1.0525834 -0.0000000 0.0140753 -0.0000000 1.0800541 -0.0000000 0.0580876 0.0000000 1.0431354 20 Na 1.0344907 -0.0000000 -0.0313353 -0.0000000 1.1217351 -0.0000000 -0.0757093 0.0000000 1.0293642 21 Na 1.0525834 -0.0000000 -0.0140753 -0.0000000 1.0800541 -0.0000000 -0.0580876 0.0000000 1.0431354 22 Na 1.0705990 -0.0000000 0.0119675 -0.0000000 1.1257225 -0.0000000 0.0453539 0.0000000 1.0514622 23 Na 1.0525834 -0.0000000 -0.0140753 -0.0000000 1.0800541 -0.0000000 -0.0580876 0.0000000 1.0431354 24 Na 1.0344907 -0.0000000 -0.0313353 -0.0000000 1.1217351 -0.0000000 -0.0757093 0.0000000 1.0293642 25 N 2.2612771 -0.0498375 0.0185306 -0.0176364 2.1493782 0.0020113 0.0616083 -0.0159350 2.2488148 26 N 2.2612771 0.0498375 0.0185306 0.0176364 2.1493782 -0.0020113 0.0616083 0.0159350 2.2488148 27 N 2.2612771 -0.0498375 -0.0185306 -0.0176364 2.1493782 -0.0020113 -0.0616083 0.0159350 2.2488148 28 N 2.2612771 0.0498375 -0.0185306 0.0176364 2.1493782 0.0020113 -0.0616083 -0.0159350 2.2488148 29 N 2.2612771 0.0498375 0.0185306 0.0176364 2.1493782 -0.0020113 0.0616083 0.0159350 2.2488148 30 N 2.2612771 -0.0498375 -0.0185306 -0.0176364 2.1493782 -0.0020113 -0.0616083 0.0159350 2.2488148 31 N 2.2612771 -0.0498375 0.0185306 -0.0176364 2.1493782 0.0020113 0.0616083 -0.0159350 2.2488148 32 N 2.2612771 0.0498375 -0.0185306 0.0176364 2.1493782 0.0020113 -0.0616083 -0.0159350 2.2488148 33 O -2.0795946 0.0507354 0.3097864 0.0392732 -1.0153570 -0.0097008 0.2728915 -0.0233869 -1.1373584 34 O -1.3351109 -0.4657700 0.2338670 -0.4149025 -1.7043190 0.2858308 0.2174351 0.3179791 -1.1903702 35 O -1.3351109 0.4657700 -0.2338670 0.4149025 -1.7043190 0.2858308 -0.2174351 0.3179791 -1.1903702 36 O -2.0795946 -0.0507354 -0.3097864 -0.0392732 -1.0153570 -0.0097008 -0.2728915 -0.0233869 -1.1373584 37 O -1.3351109 -0.4657700 -0.2338670 -0.4149025 -1.7043190 -0.2858308 -0.2174351 -0.3179791 -1.1903702 38 O -1.3351109 0.4657700 -0.2338670 0.4149025 -1.7043190 0.2858308 -0.2174351 0.3179791 -1.1903702 39 O -1.3351109 -0.4657700 -0.2338670 -0.4149025 -1.7043190 -0.2858308 -0.2174351 -0.3179791 -1.1903702 40 O -1.0278538 0.0483534 0.0588674 0.0354992 -0.9822779 -0.0076140 0.0791876 -0.0110265 -2.1848856 41 O -2.0795946 -0.0507354 0.3097864 -0.0392732 -1.0153570 0.0097008 0.2728915 0.0233869 -1.1373584 42 O -1.0278538 -0.0483534 0.0588674 -0.0354992 -0.9822779 0.0076140 0.0791876 0.0110265 -2.1848856 43 O -2.0795946 0.0507354 0.3097864 0.0392732 -1.0153570 -0.0097008 0.2728915 -0.0233869 -1.1373584 44 O -1.2421854 -0.3460446 -0.1639682 -0.3766468 -1.7812353 -0.3019677 -0.1702092 -0.3118188 -1.1888528 45 O -1.2421854 0.3460446 0.1639682 0.3766468 -1.7812353 -0.3019677 0.1702092 -0.3118188 -1.1888528 46 O -1.2421854 0.3460446 0.1639682 0.3766468 -1.7812353 -0.3019677 0.1702092 -0.3118188 -1.1888528 47 O -1.0278538 0.0483534 -0.0588674 0.0354992 -0.9822779 0.0076140 -0.0791876 0.0110265 -2.1848856 48 O -1.2421854 -0.3460446 0.1639682 -0.3766468 -1.7812353 0.3019677 0.1702092 0.3118188 -1.1888528 49 O -1.2421854 -0.3460446 0.1639682 -0.3766468 -1.7812353 0.3019677 0.1702092 0.3118188 -1.1888528 50 O -1.3351109 0.4657700 0.2338670 0.4149025 -1.7043190 -0.2858308 0.2174351 -0.3179791 -1.1903702 51 O -1.2421854 0.3460446 -0.1639682 0.3766468 -1.7812353 0.3019677 -0.1702092 0.3118188 -1.1888528 52 O -1.3351109 -0.4657700 0.2338670 -0.4149025 -1.7043190 0.2858308 0.2174351 0.3179791 -1.1903702 53 O -1.0278538 0.0483534 -0.0588674 0.0354992 -0.9822779 0.0076140 -0.0791876 0.0110265 -2.1848856 54 O -2.0795946 -0.0507354 -0.3097864 -0.0392732 -1.0153570 -0.0097008 -0.2728915 -0.0233869 -1.1373584 55 O -2.0795946 0.0507354 -0.3097864 0.0392732 -1.0153570 0.0097008 -0.2728915 0.0233869 -1.1373584 56 O -1.0278538 -0.0483534 -0.0588674 -0.0354992 -0.9822779 -0.0076140 -0.0791876 -0.0110265 -2.1848856 57 O -2.0795946 0.0507354 -0.3097864 0.0392732 -1.0153570 0.0097008 -0.2728915 0.0233869 -1.1373584 58 O -1.0278538 -0.0483534 -0.0588674 -0.0354992 -0.9822779 -0.0076140 -0.0791876 -0.0110265 -2.1848856 59 O -1.2421854 0.3460446 -0.1639682 0.3766468 -1.7812353 0.3019677 -0.1702092 0.3118188 -1.1888528 60 O -1.3351109 0.4657700 0.2338670 0.4149025 -1.7043190 -0.2858308 0.2174351 -0.3179791 -1.1903702 61 O -1.0278538 -0.0483534 0.0588674 -0.0354992 -0.9822779 0.0076140 0.0791876 0.0110265 -2.1848856 62 O -1.0278538 0.0483534 0.0588674 0.0354992 -0.9822779 -0.0076140 0.0791876 -0.0110265 -2.1848856 63 O -1.2421854 -0.3460446 -0.1639682 -0.3766468 -1.7812353 -0.3019677 -0.1702092 -0.3118188 -1.1888528 64 O -2.0795946 -0.0507354 0.3097864 -0.0392732 -1.0153570 0.0097008 0.2728915 0.0233869 -1.1373584 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 7 3 7 ] 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: 0.44, Number of G-points: 299, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 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 0.747 ( 0.000 0.000 0.000) 0.000 1.443 ( 0.000 0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.692 ( 0.000 0.000 0.000) 0.000 1.867 ( 0.000 0.000 0.000) 0.000 1.922 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.170 ( 0.000 0.000 0.000) 0.000 2.214 ( 0.000 0.000 0.000) 0.000 2.417 ( 0.000 0.000 0.000) 0.000 2.451 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.491 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.520 ( 0.000 0.000 0.000) 0.000 2.588 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 2.740 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 2.920 ( 0.000 0.000 0.000) 0.000 2.935 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 3.009 ( 0.000 0.000 0.000) 0.000 3.179 ( 0.000 0.000 0.000) 0.000 3.194 ( 0.000 0.000 0.000) 0.000 3.268 ( 0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.340 ( 0.000 0.000 0.000) 0.000 3.343 ( 0.000 0.000 0.000) 0.000 3.522 ( 0.000 0.000 0.000) 0.000 3.547 ( 0.000 0.000 0.000) 0.000 3.654 ( 0.000 0.000 0.000) 0.000 3.671 ( 0.000 0.000 0.000) 0.000 3.694 ( 0.000 0.000 0.000) 0.000 3.750 ( 0.000 0.000 0.000) 0.000 3.851 ( 0.000 0.000 0.000) 0.000 3.937 ( 0.000 0.000 0.000) 0.000 3.954 ( 0.000 0.000 0.000) 0.000 3.977 ( 0.000 0.000 0.000) 0.000 3.986 ( 0.000 0.000 0.000) 0.000 4.030 ( 0.000 0.000 0.000) 0.000 4.103 ( 0.000 0.000 0.000) 0.000 4.197 ( 0.000 0.000 0.000) 0.000 4.199 ( 0.000 0.000 0.000) 0.000 4.206 ( 0.000 0.000 0.000) 0.000 4.233 ( 0.000 0.000 0.000) 0.000 4.300 ( 0.000 0.000 0.000) 0.000 4.377 ( 0.000 0.000 0.000) 0.000 4.400 ( 0.000 0.000 0.000) 0.000 4.444 ( 0.000 0.000 0.000) 0.000 4.476 ( 0.000 0.000 0.000) 0.000 4.566 ( 0.000 0.000 0.000) 0.000 4.623 ( 0.000 0.000 0.000) 0.000 4.624 ( 0.000 0.000 0.000) 0.000 4.698 ( 0.000 0.000 0.000) 0.000 4.706 ( 0.000 0.000 0.000) 0.000 4.707 ( 0.000 0.000 0.000) 0.000 4.799 ( 0.000 0.000 0.000) 0.000 4.814 ( 0.000 0.000 0.000) 0.000 4.886 ( 0.000 0.000 0.000) 0.000 4.902 ( 0.000 0.000 0.000) 0.000 4.932 ( 0.000 0.000 0.000) 0.000 4.941 ( 0.000 0.000 0.000) 0.000 5.033 ( 0.000 0.000 0.000) 0.000 5.087 ( 0.000 0.000 0.000) 0.000 5.143 ( 0.000 0.000 0.000) 0.000 5.162 ( 0.000 0.000 0.000) 0.000 5.168 ( 0.000 0.000 0.000) 0.000 5.200 ( 0.000 0.000 0.000) 0.000 5.247 ( 0.000 0.000 0.000) 0.000 5.284 ( 0.000 0.000 0.000) 0.000 5.319 ( 0.000 0.000 0.000) 0.000 5.321 ( 0.000 0.000 0.000) 0.000 5.460 ( 0.000 0.000 0.000) 0.000 5.548 ( 0.000 0.000 0.000) 0.000 5.598 ( 0.000 0.000 0.000) 0.000 5.606 ( 0.000 0.000 0.000) 0.000 5.627 ( 0.000 0.000 0.000) 0.000 5.668 ( 0.000 0.000 0.000) 0.000 5.673 ( 0.000 0.000 0.000) 0.000 5.712 ( 0.000 0.000 0.000) 0.000 5.753 ( 0.000 0.000 0.000) 0.000 5.800 ( 0.000 0.000 0.000) 0.000 5.847 ( 0.000 0.000 0.000) 0.000 5.861 ( 0.000 0.000 0.000) 0.000 5.891 ( 0.000 0.000 0.000) 0.000 6.017 ( 0.000 0.000 0.000) 0.000 6.030 ( 0.000 0.000 0.000) 0.000 6.045 ( 0.000 0.000 0.000) 0.000 6.220 ( 0.000 0.000 0.000) 0.000 6.288 ( 0.000 0.000 0.000) 0.000 6.318 ( 0.000 0.000 0.000) 0.000 6.329 ( 0.000 0.000 0.000) 0.000 6.371 ( 0.000 0.000 0.000) 0.000 6.495 ( 0.000 0.000 0.000) 0.000 6.549 ( 0.000 0.000 0.000) 0.000 6.613 ( 0.000 0.000 0.000) 0.000 6.689 ( 0.000 0.000 0.000) 0.000 6.737 ( 0.000 0.000 0.000) 0.000 6.749 ( 0.000 0.000 0.000) 0.000 6.753 ( 0.000 0.000 0.000) 0.000 7.110 ( 0.000 0.000 0.000) 0.000 7.169 ( 0.000 0.000 0.000) 0.000 7.245 ( 0.000 0.000 0.000) 0.000 7.287 ( 0.000 0.000 0.000) 0.000 7.352 ( 0.000 0.000 0.000) 0.000 7.374 ( 0.000 0.000 0.000) 0.000 7.531 ( 0.000 0.000 0.000) 0.000 7.548 ( 0.000 0.000 0.000) 0.000 7.789 ( 0.000 0.000 0.000) 0.000 7.909 ( 0.000 0.000 0.000) 0.000 7.913 ( 0.000 0.000 0.000) 0.000 7.965 ( 0.000 0.000 0.000) 0.000 8.102 ( 0.000 0.000 0.000) 0.000 8.115 ( 0.000 0.000 0.000) 0.000 8.673 ( 0.000 0.000 0.000) 0.000 8.758 ( 0.000 0.000 0.000) 0.000 14.472 ( 0.000 0.000 0.000) 0.000 14.492 ( 0.000 0.000 0.000) 0.000 14.515 ( 0.000 0.000 0.000) 0.000 14.544 ( 0.000 0.000 0.000) 0.000 14.716 ( 0.000 0.000 0.000) 0.000 14.750 ( 0.000 0.000 0.000) 0.000 14.787 ( 0.000 0.000 0.000) 0.000 14.816 ( 0.000 0.000 0.000) 0.000 14.922 ( 0.000 0.000 0.000) 0.000 14.925 ( 0.000 0.000 0.000) 0.000 14.989 ( 0.000 0.000 0.000) 0.000 14.993 ( 0.000 0.000 0.000) 0.000 15.000 ( 0.000 0.000 0.000) 0.000 15.014 ( 0.000 0.000 0.000) 0.000 15.148 ( 0.000 0.000 0.000) 0.000 15.166 ( 0.000 0.000 0.000) 0.000 18.235 ( 0.000 0.000 0.000) 0.000 18.292 ( 0.000 0.000 0.000) 0.000 18.363 ( 0.000 0.000 0.000) 0.000 18.418 ( 0.000 0.000 0.000) 0.000 18.433 ( 0.000 0.000 0.000) 0.000 18.467 ( 0.000 0.000 0.000) 0.000 18.483 ( 0.000 0.000 0.000) 0.000 18.569 ( 0.000 0.000 0.000) 0.000 18.836 ( 0.000 0.000 0.000) 0.000 18.891 ( 0.000 0.000 0.000) 0.000 18.905 ( 0.000 0.000 0.000) 0.000 18.952 ( 0.000 0.000 0.000) 0.000 18.956 ( 0.000 0.000 0.000) 0.000 18.973 ( 0.000 0.000 0.000) 0.000 19.001 ( 0.000 0.000 0.000) 0.000 19.034 ( 0.000 0.000 0.000) 0.000 19.160 ( 0.000 0.000 0.000) 0.000 19.194 ( 0.000 0.000 0.000) 0.000 19.247 ( 0.000 0.000 0.000) 0.000 19.358 ( 0.000 0.000 0.000) 0.000 19.362 ( 0.000 0.000 0.000) 0.000 19.371 ( 0.000 0.000 0.000) 0.000 19.382 ( 0.000 0.000 0.000) 0.000 19.600 ( 0.000 0.000 0.000) 0.000 25.272 ( 0.000 0.000 0.000) 0.000 25.286 ( 0.000 0.000 0.000) 0.000 25.291 ( 0.000 0.000 0.000) 0.000 25.299 ( 0.000 0.000 0.000) 0.000 25.302 ( 0.000 0.000 0.000) 0.000 25.306 ( 0.000 0.000 0.000) 0.000 25.310 ( 0.000 0.000 0.000) 0.000 25.330 ( 0.000 0.000 0.000) 0.000 26.302 ( 0.000 0.000 0.000) 0.000 26.469 ( 0.000 0.000 0.000) 0.000 26.471 ( 0.000 0.000 0.000) 0.000 26.479 ( 0.000 0.000 0.000) 0.000 26.581 ( 0.000 0.000 0.000) 0.000 26.768 ( 0.000 0.000 0.000) 0.000 26.787 ( 0.000 0.000 0.000) 0.000 26.853 ( 0.000 0.000 0.000) 0.000 27.147 ( 0.000 0.000 0.000) 0.000 27.157 ( 0.000 0.000 0.000) 0.000 27.180 ( 0.000 0.000 0.000) 0.000 27.200 ( 0.000 0.000 0.000) 0.000 27.231 ( 0.000 0.000 0.000) 0.000 27.297 ( 0.000 0.000 0.000) 0.000 27.397 ( 0.000 0.000 0.000) 0.000 27.401 ( 0.000 0.000 0.000) 0.000 27.508 ( 0.000 0.000 0.000) 0.000 27.534 ( 0.000 0.000 0.000) 0.000 27.570 ( 0.000 0.000 0.000) 0.000 28.018 ( 0.000 0.000 0.000) 0.000 28.139 ( 0.000 0.000 0.000) 0.000 28.219 ( 0.000 0.000 0.000) 0.000 28.291 ( 0.000 0.000 0.000) 0.000 28.863 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 16.345 0.000 0.000) 16.345 0.602 ( 30.021 0.000 0.000) 30.021 0.955 ( 18.449 0.000 0.000) 18.449 0.973 ( 47.078 0.000 0.000) 47.078 1.530 ( 8.583 0.000 0.000) 8.583 1.717 ( 0.943 0.000 0.000) 0.943 1.719 ( 6.570 0.000 0.000) 6.570 1.871 ( -3.981 0.000 0.000) 3.981 1.946 ( 7.207 0.000 0.000) 7.207 2.056 ( -5.777 0.000 0.000) 5.777 2.096 ( -9.207 0.000 0.000) 9.207 2.228 ( 4.834 0.000 0.000) 4.834 2.230 ( -11.813 0.000 0.000) 11.813 2.474 ( -1.756 0.000 0.000) 1.756 2.476 ( -0.751 0.000 0.000) 0.751 2.479 ( 0.528 0.000 0.000) 0.528 2.570 ( -1.998 0.000 0.000) 1.998 2.576 ( -1.284 0.000 0.000) 1.284 2.671 ( 7.861 0.000 0.000) 7.861 2.694 ( -3.652 0.000 0.000) 3.652 2.713 ( -7.569 0.000 0.000) 7.569 2.732 ( 5.190 0.000 0.000) 5.190 2.877 ( -4.871 0.000 0.000) 4.871 2.891 ( 3.515 0.000 0.000) 3.515 3.007 ( 0.126 0.000 0.000) 0.126 3.110 ( -8.955 0.000 0.000) 8.955 3.137 ( 5.377 0.000 0.000) 5.377 3.220 ( -1.247 0.000 0.000) 1.247 3.235 ( 3.359 0.000 0.000) 3.359 3.394 ( 2.525 0.000 0.000) 2.525 3.400 ( 5.348 0.000 0.000) 5.348 3.406 ( 6.423 0.000 0.000) 6.423 3.486 ( -3.872 0.000 0.000) 3.872 3.503 ( -0.895 0.000 0.000) 0.895 3.635 ( -1.391 0.000 0.000) 1.391 3.671 ( -1.095 0.000 0.000) 1.095 3.726 ( 0.697 0.000 0.000) 0.697 3.761 ( 3.720 0.000 0.000) 3.720 3.815 ( -10.747 0.000 0.000) 10.747 3.878 ( -0.304 0.000 0.000) 0.304 3.933 ( 0.549 0.000 0.000) 0.549 3.944 ( 6.349 0.000 0.000) 6.349 4.007 ( 2.389 0.000 0.000) 2.389 4.059 ( 1.045 0.000 0.000) 1.045 4.193 ( -4.511 0.000 0.000) 4.511 4.212 ( 1.939 0.000 0.000) 1.939 4.223 ( 2.737 0.000 0.000) 2.737 4.258 ( -11.661 0.000 0.000) 11.661 4.259 ( 4.877 0.000 0.000) 4.877 4.286 ( -5.181 0.000 0.000) 5.181 4.291 ( 7.112 0.000 0.000) 7.112 4.351 ( 5.852 0.000 0.000) 5.852 4.441 ( 0.878 0.000 0.000) 0.878 4.532 ( -2.965 0.000 0.000) 2.965 4.589 ( 2.488 0.000 0.000) 2.488 4.624 ( -4.357 0.000 0.000) 4.357 4.736 ( 3.248 0.000 0.000) 3.248 4.753 ( 1.106 0.000 0.000) 1.106 4.780 ( 11.778 0.000 0.000) 11.778 4.799 ( -0.370 0.000 0.000) 0.370 4.848 ( 4.432 0.000 0.000) 4.432 4.896 ( -2.976 0.000 0.000) 2.976 4.918 ( 0.172 0.000 0.000) 0.172 4.939 ( 3.001 0.000 0.000) 3.001 4.941 ( 0.689 0.000 0.000) 0.689 4.977 ( 1.887 0.000 0.000) 1.887 5.017 ( -0.526 0.000 0.000) 0.526 5.072 ( -1.619 0.000 0.000) 1.619 5.132 ( -0.545 0.000 0.000) 0.545 5.155 ( -2.075 0.000 0.000) 2.075 5.188 ( 1.993 0.000 0.000) 1.993 5.228 ( -0.629 0.000 0.000) 0.629 5.297 ( -0.783 0.000 0.000) 0.783 5.349 ( 3.215 0.000 0.000) 3.215 5.391 ( 4.966 0.000 0.000) 4.966 5.450 ( -6.702 0.000 0.000) 6.702 5.514 ( 5.053 0.000 0.000) 5.053 5.556 ( -3.735 0.000 0.000) 3.735 5.564 ( 3.849 0.000 0.000) 3.849 5.574 ( -1.942 0.000 0.000) 1.942 5.595 ( -0.490 0.000 0.000) 0.490 5.609 ( -1.014 0.000 0.000) 1.014 5.742 ( 1.023 0.000 0.000) 1.023 5.754 ( 3.687 0.000 0.000) 3.687 5.784 ( -1.376 0.000 0.000) 1.376 5.846 ( 1.088 0.000 0.000) 1.088 5.865 ( 1.552 0.000 0.000) 1.552 5.926 ( 3.494 0.000 0.000) 3.494 5.940 ( 5.201 0.000 0.000) 5.201 6.017 ( -1.908 0.000 0.000) 1.908 6.037 ( -1.959 0.000 0.000) 1.959 6.153 ( -3.981 0.000 0.000) 3.981 6.248 ( -4.241 0.000 0.000) 4.241 6.267 ( -14.843 0.000 0.000) 14.843 6.333 ( -3.261 0.000 0.000) 3.261 6.338 ( 2.787 0.000 0.000) 2.787 6.404 ( 3.660 0.000 0.000) 3.660 6.518 ( -7.943 0.000 0.000) 7.943 6.558 ( -3.094 0.000 0.000) 3.094 6.597 ( 1.783 0.000 0.000) 1.783 6.678 ( -1.178 0.000 0.000) 1.178 6.733 ( -2.785 0.000 0.000) 2.785 6.755 ( 0.594 0.000 0.000) 0.594 6.783 ( 1.962 0.000 0.000) 1.962 7.110 ( -0.012 0.000 0.000) 0.012 7.164 ( -4.869 0.000 0.000) 4.869 7.180 ( 0.986 0.000 0.000) 0.986 7.209 ( -3.527 0.000 0.000) 3.527 7.382 ( -2.077 0.000 0.000) 2.077 7.493 ( -3.994 0.000 0.000) 3.994 7.518 ( -2.595 0.000 0.000) 2.595 7.642 ( 16.461 0.000 0.000) 16.461 7.788 ( -5.954 0.000 0.000) 5.954 7.854 ( 5.526 0.000 0.000) 5.526 7.974 ( 5.714 0.000 0.000) 5.714 8.095 ( 6.909 0.000 0.000) 6.909 8.100 ( -1.218 0.000 0.000) 1.218 8.569 ( -10.042 0.000 0.000) 10.042 8.654 ( -9.632 0.000 0.000) 9.632 9.339 ( -7.894 0.000 0.000) 7.894 14.486 ( 1.333 0.000 0.000) 1.333 14.504 ( -0.268 0.000 0.000) 0.268 14.520 ( 0.541 0.000 0.000) 0.541 14.540 ( -0.407 0.000 0.000) 0.407 14.721 ( 0.432 0.000 0.000) 0.432 14.745 ( -0.343 0.000 0.000) 0.343 14.768 ( -1.605 0.000 0.000) 1.605 14.803 ( -1.239 0.000 0.000) 1.239 14.927 ( 0.172 0.000 0.000) 0.172 14.930 ( 0.612 0.000 0.000) 0.612 14.970 ( -1.111 0.000 0.000) 1.111 14.974 ( -0.934 0.000 0.000) 0.934 15.025 ( 1.449 0.000 0.000) 1.449 15.042 ( 1.901 0.000 0.000) 1.901 15.142 ( -0.557 0.000 0.000) 0.557 15.161 ( -0.445 0.000 0.000) 0.445 18.239 ( 0.366 0.000 0.000) 0.366 18.336 ( -1.926 0.000 0.000) 1.926 18.421 ( 0.218 0.000 0.000) 0.218 18.430 ( -0.039 0.000 0.000) 0.039 18.441 ( 2.323 0.000 0.000) 2.323 18.492 ( 0.851 0.000 0.000) 0.851 18.497 ( 2.551 0.000 0.000) 2.551 18.581 ( 1.090 0.000 0.000) 1.090 18.882 ( -0.757 0.000 0.000) 0.757 18.892 ( -1.115 0.000 0.000) 1.115 18.925 ( -2.043 0.000 0.000) 2.043 18.946 ( -1.012 0.000 0.000) 1.012 18.966 ( 0.485 0.000 0.000) 0.485 18.976 ( -0.136 0.000 0.000) 0.136 18.989 ( -0.978 0.000 0.000) 0.978 19.016 ( -1.775 0.000 0.000) 1.775 19.158 ( -0.211 0.000 0.000) 0.211 19.218 ( -1.550 0.000 0.000) 1.550 19.255 ( 0.786 0.000 0.000) 0.786 19.348 ( -0.846 0.000 0.000) 0.846 19.357 ( -0.461 0.000 0.000) 0.461 19.370 ( -0.244 0.000 0.000) 0.244 19.413 ( 2.828 0.000 0.000) 2.828 19.602 ( 0.115 0.000 0.000) 0.115 25.267 ( -0.234 0.000 0.000) 0.234 25.291 ( 0.444 0.000 0.000) 0.444 25.296 ( -0.235 0.000 0.000) 0.235 25.302 ( 0.860 0.000 0.000) 0.860 25.303 ( 0.074 0.000 0.000) 0.074 25.310 ( 0.447 0.000 0.000) 0.447 25.316 ( 0.506 0.000 0.000) 0.506 25.335 ( 0.468 0.000 0.000) 0.468 26.352 ( 2.221 0.000 0.000) 2.221 26.466 ( 1.035 0.000 0.000) 1.035 26.506 ( 2.508 0.000 0.000) 2.508 26.528 ( 4.310 0.000 0.000) 4.310 26.614 ( 2.633 0.000 0.000) 2.633 26.798 ( 3.072 0.000 0.000) 3.072 26.843 ( -0.672 0.000 0.000) 0.672 27.161 ( -1.956 0.000 0.000) 1.956 27.175 ( 2.236 0.000 0.000) 2.236 27.175 ( 1.788 0.000 0.000) 1.788 27.175 ( -3.657 0.000 0.000) 3.657 27.194 ( -0.659 0.000 0.000) 0.659 27.330 ( 2.143 0.000 0.000) 2.143 27.377 ( -2.155 0.000 0.000) 2.155 27.403 ( 0.620 0.000 0.000) 0.620 27.506 ( -0.261 0.000 0.000) 0.261 27.538 ( 0.247 0.000 0.000) 0.247 27.577 ( 1.462 0.000 0.000) 1.462 28.080 ( 5.521 0.000 0.000) 5.521 28.084 ( -5.126 0.000 0.000) 5.126 28.206 ( -1.355 0.000 0.000) 1.355 28.245 ( -4.150 0.000 0.000) 4.150 28.781 ( -7.788 0.000 0.000) 7.788 28.939 ( -5.037 0.000 0.000) 5.037 ======================= Grid point 2 (3/32) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 14.244 0.000 0.000) 14.244 1.169 ( 27.627 0.000 0.000) 27.627 1.363 ( 21.361 0.000 0.000) 21.361 1.600 ( -13.595 0.000 0.000) 13.595 1.747 ( 12.005 0.000 0.000) 12.005 1.755 ( 28.776 0.000 0.000) 28.776 1.799 ( -2.925 0.000 0.000) 2.925 1.840 ( 1.516 0.000 0.000) 1.516 1.988 ( 2.871 0.000 0.000) 2.871 2.003 ( -3.080 0.000 0.000) 3.080 2.068 ( -0.003 0.000 0.000) 0.003 2.099 ( 7.206 0.000 0.000) 7.206 2.337 ( 6.003 0.000 0.000) 6.003 2.392 ( -6.920 0.000 0.000) 6.920 2.437 ( -1.479 0.000 0.000) 1.479 2.474 ( -1.156 0.000 0.000) 1.156 2.504 ( -4.696 0.000 0.000) 4.696 2.535 ( -3.443 0.000 0.000) 3.443 2.638 ( -0.666 0.000 0.000) 0.666 2.655 ( 1.073 0.000 0.000) 1.073 2.696 ( -3.380 0.000 0.000) 3.380 2.794 ( -3.416 0.000 0.000) 3.416 2.893 ( -11.386 0.000 0.000) 11.386 2.921 ( 12.050 0.000 0.000) 12.050 2.977 ( 5.218 0.000 0.000) 5.218 3.011 ( -0.189 0.000 0.000) 0.189 3.190 ( -1.186 0.000 0.000) 1.186 3.212 ( 3.209 0.000 0.000) 3.209 3.246 ( -1.647 0.000 0.000) 1.647 3.365 ( -2.879 0.000 0.000) 2.879 3.459 ( -2.868 0.000 0.000) 2.868 3.480 ( 2.657 0.000 0.000) 2.657 3.523 ( 5.458 0.000 0.000) 5.458 3.530 ( 4.413 0.000 0.000) 4.413 3.579 ( -5.387 0.000 0.000) 5.387 3.643 ( -4.493 0.000 0.000) 4.493 3.647 ( -5.543 0.000 0.000) 5.543 3.787 ( -4.651 0.000 0.000) 4.651 3.808 ( 8.038 0.000 0.000) 8.038 3.863 ( 5.780 0.000 0.000) 5.780 4.001 ( -10.225 0.000 0.000) 10.225 4.043 ( 6.997 0.000 0.000) 6.997 4.053 ( -5.960 0.000 0.000) 5.960 4.071 ( -12.387 0.000 0.000) 12.387 4.079 ( 3.009 0.000 0.000) 3.009 4.129 ( 4.790 0.000 0.000) 4.790 4.185 ( 14.632 0.000 0.000) 14.632 4.247 ( 0.216 0.000 0.000) 0.216 4.294 ( 5.655 0.000 0.000) 5.655 4.383 ( 7.810 0.000 0.000) 7.810 4.444 ( 1.286 0.000 0.000) 1.286 4.452 ( 6.157 0.000 0.000) 6.157 4.454 ( 0.292 0.000 0.000) 0.292 4.538 ( -4.270 0.000 0.000) 4.270 4.556 ( 5.625 0.000 0.000) 5.625 4.644 ( 3.048 0.000 0.000) 3.048 4.771 ( 0.732 0.000 0.000) 0.732 4.785 ( -0.660 0.000 0.000) 0.660 4.796 ( 2.350 0.000 0.000) 2.350 4.826 ( -3.462 0.000 0.000) 3.462 4.875 ( -3.106 0.000 0.000) 3.106 4.918 ( -1.309 0.000 0.000) 1.309 4.936 ( 4.252 0.000 0.000) 4.252 4.977 ( -1.932 0.000 0.000) 1.932 4.981 ( 2.713 0.000 0.000) 2.713 5.011 ( 4.224 0.000 0.000) 4.224 5.038 ( 1.794 0.000 0.000) 1.794 5.102 ( 6.216 0.000 0.000) 6.216 5.126 ( -0.256 0.000 0.000) 0.256 5.150 ( 0.766 0.000 0.000) 0.766 5.203 ( -2.431 0.000 0.000) 2.431 5.217 ( 0.711 0.000 0.000) 0.711 5.263 ( -8.587 0.000 0.000) 8.587 5.348 ( 3.149 0.000 0.000) 3.149 5.356 ( -2.096 0.000 0.000) 2.096 5.432 ( -1.972 0.000 0.000) 1.972 5.532 ( 3.010 0.000 0.000) 3.010 5.540 ( 0.074 0.000 0.000) 0.074 5.566 ( -3.767 0.000 0.000) 3.767 5.597 ( 0.497 0.000 0.000) 0.497 5.625 ( 0.398 0.000 0.000) 0.398 5.681 ( 9.190 0.000 0.000) 9.190 5.726 ( -3.120 0.000 0.000) 3.120 5.785 ( -1.094 0.000 0.000) 1.094 5.811 ( 3.177 0.000 0.000) 3.177 5.827 ( -14.719 0.000 0.000) 14.719 5.841 ( -1.296 0.000 0.000) 1.296 5.896 ( 1.367 0.000 0.000) 1.367 5.958 ( -0.910 0.000 0.000) 0.910 5.980 ( -0.567 0.000 0.000) 0.567 6.036 ( 3.952 0.000 0.000) 3.952 6.110 ( -2.841 0.000 0.000) 2.841 6.121 ( 0.431 0.000 0.000) 0.431 6.174 ( -1.649 0.000 0.000) 1.649 6.281 ( -1.549 0.000 0.000) 1.549 6.348 ( -8.538 0.000 0.000) 8.538 6.402 ( 2.613 0.000 0.000) 2.613 6.468 ( 3.093 0.000 0.000) 3.093 6.475 ( -4.737 0.000 0.000) 4.737 6.625 ( 1.157 0.000 0.000) 1.157 6.644 ( -2.279 0.000 0.000) 2.279 6.673 ( -2.589 0.000 0.000) 2.589 6.772 ( 1.089 0.000 0.000) 1.089 6.812 ( 0.795 0.000 0.000) 0.795 7.093 ( -2.578 0.000 0.000) 2.578 7.112 ( 0.443 0.000 0.000) 0.443 7.132 ( -3.601 0.000 0.000) 3.601 7.204 ( 1.429 0.000 0.000) 1.429 7.373 ( 1.614 0.000 0.000) 1.614 7.383 ( -6.483 0.000 0.000) 6.483 7.458 ( -3.502 0.000 0.000) 3.502 7.726 ( -0.123 0.000 0.000) 0.123 7.840 ( -1.084 0.000 0.000) 1.084 7.971 ( 6.013 0.000 0.000) 6.013 8.081 ( 3.229 0.000 0.000) 3.229 8.137 ( 7.655 0.000 0.000) 7.655 8.205 ( 4.191 0.000 0.000) 4.191 8.326 ( -12.431 0.000 0.000) 12.431 8.452 ( -8.084 0.000 0.000) 8.084 9.124 ( -13.560 0.000 0.000) 13.560 14.500 ( -0.102 0.000 0.000) 0.102 14.517 ( 1.548 0.000 0.000) 1.548 14.528 ( -0.741 0.000 0.000) 0.741 14.533 ( 0.711 0.000 0.000) 0.711 14.730 ( 0.434 0.000 0.000) 0.434 14.737 ( -1.345 0.000 0.000) 1.345 14.740 ( -0.175 0.000 0.000) 0.175 14.772 ( -1.811 0.000 0.000) 1.811 14.931 ( 0.291 0.000 0.000) 0.291 14.941 ( 0.455 0.000 0.000) 0.455 14.954 ( -0.538 0.000 0.000) 0.538 14.958 ( -0.662 0.000 0.000) 0.662 15.053 ( 1.387 0.000 0.000) 1.387 15.079 ( 1.790 0.000 0.000) 1.790 15.127 ( -0.988 0.000 0.000) 0.988 15.150 ( -0.726 0.000 0.000) 0.726 18.247 ( 0.420 0.000 0.000) 0.420 18.300 ( -1.685 0.000 0.000) 1.685 18.426 ( 0.298 0.000 0.000) 0.298 18.432 ( 0.211 0.000 0.000) 0.211 18.487 ( 2.168 0.000 0.000) 2.168 18.512 ( 1.083 0.000 0.000) 1.083 18.553 ( 2.910 0.000 0.000) 2.910 18.607 ( 1.394 0.000 0.000) 1.394 18.869 ( -0.388 0.000 0.000) 0.388 18.873 ( -0.493 0.000 0.000) 0.493 18.885 ( -1.848 0.000 0.000) 1.848 18.919 ( -1.638 0.000 0.000) 1.638 18.963 ( -1.227 0.000 0.000) 1.227 18.969 ( -2.722 0.000 0.000) 2.722 18.973 ( -0.571 0.000 0.000) 0.571 18.973 ( 0.171 0.000 0.000) 0.171 19.153 ( -0.216 0.000 0.000) 0.216 19.186 ( -1.546 0.000 0.000) 1.546 19.274 ( 1.071 0.000 0.000) 1.071 19.330 ( -0.909 0.000 0.000) 0.909 19.348 ( -0.416 0.000 0.000) 0.416 19.361 ( -0.619 0.000 0.000) 0.619 19.478 ( 3.455 0.000 0.000) 3.455 19.601 ( -0.380 0.000 0.000) 0.380 25.267 ( 0.181 0.000 0.000) 0.181 25.291 ( -0.309 0.000 0.000) 0.309 25.299 ( 0.370 0.000 0.000) 0.370 25.305 ( 0.128 0.000 0.000) 0.128 25.319 ( 0.787 0.000 0.000) 0.787 25.324 ( 0.889 0.000 0.000) 0.889 25.326 ( 0.473 0.000 0.000) 0.473 25.345 ( 0.447 0.000 0.000) 0.447 26.412 ( 3.791 0.000 0.000) 3.791 26.504 ( 2.749 0.000 0.000) 2.749 26.554 ( 1.686 0.000 0.000) 1.686 26.633 ( 6.226 0.000 0.000) 6.226 26.649 ( 0.287 0.000 0.000) 0.287 26.841 ( 0.504 0.000 0.000) 0.504 26.882 ( 4.932 0.000 0.000) 4.932 27.107 ( -3.359 0.000 0.000) 3.359 27.135 ( 0.707 0.000 0.000) 0.707 27.174 ( -1.322 0.000 0.000) 1.322 27.196 ( -0.918 0.000 0.000) 0.918 27.225 ( 3.176 0.000 0.000) 3.176 27.340 ( -0.928 0.000 0.000) 0.928 27.373 ( 2.371 0.000 0.000) 2.371 27.420 ( 1.100 0.000 0.000) 1.100 27.495 ( -0.904 0.000 0.000) 0.904 27.532 ( -1.161 0.000 0.000) 1.161 27.582 ( -2.522 0.000 0.000) 2.522 27.986 ( -2.758 0.000 0.000) 2.758 28.158 ( -3.910 0.000 0.000) 3.910 28.170 ( -2.106 0.000 0.000) 2.106 28.191 ( 4.359 0.000 0.000) 4.359 28.600 ( -8.900 0.000 0.000) 8.900 28.807 ( -7.964 0.000 0.000) 7.964 ======================= Grid point 3 (4/32) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 16.582 0.000 0.000) 16.582 1.281 ( -17.543 0.000 0.000) 17.543 1.666 ( 22.305 0.000 0.000) 22.305 1.738 ( 11.328 0.000 0.000) 11.328 1.781 ( 6.393 0.000 0.000) 6.393 1.792 ( -2.967 0.000 0.000) 2.967 1.908 ( 3.187 0.000 0.000) 3.187 1.935 ( -1.722 0.000 0.000) 1.722 1.971 ( -5.728 0.000 0.000) 5.728 2.030 ( -6.857 0.000 0.000) 6.857 2.176 ( 6.341 0.000 0.000) 6.341 2.213 ( 3.679 0.000 0.000) 3.679 2.286 ( 0.773 0.000 0.000) 0.773 2.387 ( -5.829 0.000 0.000) 5.829 2.420 ( -0.074 0.000 0.000) 0.074 2.447 ( -1.714 0.000 0.000) 1.714 2.452 ( 3.906 0.000 0.000) 3.906 2.499 ( -0.829 0.000 0.000) 0.829 2.633 ( -1.240 0.000 0.000) 1.240 2.678 ( 0.215 0.000 0.000) 0.215 2.713 ( -0.732 0.000 0.000) 0.732 2.716 ( 2.612 0.000 0.000) 2.612 2.742 ( -1.659 0.000 0.000) 1.659 2.885 ( -9.790 0.000 0.000) 9.790 3.090 ( 5.846 0.000 0.000) 5.846 3.190 ( -4.084 0.000 0.000) 4.084 3.193 ( 11.300 0.000 0.000) 11.300 3.250 ( 8.671 0.000 0.000) 8.671 3.290 ( 2.842 0.000 0.000) 2.842 3.355 ( 1.862 0.000 0.000) 1.862 3.408 ( -4.317 0.000 0.000) 4.317 3.454 ( -6.388 0.000 0.000) 6.388 3.530 ( -1.500 0.000 0.000) 1.500 3.532 ( 2.369 0.000 0.000) 2.369 3.534 ( -3.499 0.000 0.000) 3.499 3.566 ( -0.457 0.000 0.000) 0.457 3.695 ( 5.450 0.000 0.000) 5.450 3.728 ( -0.519 0.000 0.000) 0.519 3.817 ( -6.267 0.000 0.000) 6.267 3.820 ( -9.643 0.000 0.000) 9.643 3.871 ( -0.989 0.000 0.000) 0.989 3.932 ( -5.144 0.000 0.000) 5.144 3.988 ( 5.036 0.000 0.000) 5.036 4.085 ( -3.547 0.000 0.000) 3.547 4.193 ( 7.997 0.000 0.000) 7.997 4.273 ( 4.098 0.000 0.000) 4.098 4.319 ( 5.296 0.000 0.000) 5.296 4.360 ( -1.390 0.000 0.000) 1.390 4.392 ( -1.611 0.000 0.000) 1.611 4.405 ( 4.273 0.000 0.000) 4.273 4.493 ( 3.134 0.000 0.000) 3.134 4.541 ( 1.808 0.000 0.000) 1.808 4.557 ( 9.260 0.000 0.000) 9.260 4.592 ( 8.438 0.000 0.000) 8.438 4.636 ( 6.081 0.000 0.000) 6.081 4.688 ( -0.755 0.000 0.000) 0.755 4.764 ( -4.171 0.000 0.000) 4.171 4.770 ( -1.600 0.000 0.000) 1.600 4.777 ( 0.525 0.000 0.000) 0.525 4.812 ( -4.599 0.000 0.000) 4.599 4.827 ( -0.345 0.000 0.000) 0.345 4.871 ( 4.794 0.000 0.000) 4.794 4.909 ( -7.532 0.000 0.000) 7.532 4.969 ( -2.825 0.000 0.000) 2.825 5.032 ( 2.822 0.000 0.000) 2.822 5.058 ( -0.034 0.000 0.000) 0.034 5.067 ( -0.470 0.000 0.000) 0.470 5.081 ( -4.290 0.000 0.000) 4.290 5.115 ( -0.501 0.000 0.000) 0.501 5.140 ( -3.232 0.000 0.000) 3.232 5.167 ( 3.550 0.000 0.000) 3.550 5.228 ( 1.936 0.000 0.000) 1.936 5.230 ( 1.197 0.000 0.000) 1.197 5.284 ( -4.382 0.000 0.000) 4.382 5.377 ( -1.597 0.000 0.000) 1.597 5.446 ( 1.584 0.000 0.000) 1.584 5.462 ( -4.850 0.000 0.000) 4.850 5.529 ( 0.493 0.000 0.000) 0.493 5.551 ( 0.891 0.000 0.000) 0.891 5.583 ( -2.768 0.000 0.000) 2.768 5.640 ( -3.236 0.000 0.000) 3.236 5.660 ( -0.962 0.000 0.000) 0.962 5.699 ( 5.620 0.000 0.000) 5.620 5.773 ( 0.520 0.000 0.000) 0.520 5.801 ( -2.128 0.000 0.000) 2.128 5.825 ( -3.918 0.000 0.000) 3.918 5.853 ( 7.489 0.000 0.000) 7.489 5.914 ( 0.423 0.000 0.000) 0.423 5.918 ( -0.897 0.000 0.000) 0.897 5.968 ( -3.903 0.000 0.000) 3.903 6.088 ( 2.711 0.000 0.000) 2.711 6.098 ( 2.383 0.000 0.000) 2.383 6.162 ( 3.180 0.000 0.000) 3.180 6.162 ( -0.558 0.000 0.000) 0.558 6.207 ( -5.596 0.000 0.000) 5.596 6.236 ( -3.781 0.000 0.000) 3.781 6.423 ( -0.074 0.000 0.000) 0.074 6.430 ( 0.226 0.000 0.000) 0.226 6.530 ( 3.242 0.000 0.000) 3.242 6.592 ( -2.960 0.000 0.000) 2.960 6.639 ( 0.283 0.000 0.000) 0.283 6.644 ( -0.542 0.000 0.000) 0.542 6.795 ( 1.147 0.000 0.000) 1.147 6.813 ( -0.578 0.000 0.000) 0.578 7.064 ( -0.327 0.000 0.000) 0.327 7.079 ( -1.759 0.000 0.000) 1.759 7.140 ( 2.655 0.000 0.000) 2.655 7.207 ( -2.907 0.000 0.000) 2.907 7.307 ( 1.226 0.000 0.000) 1.226 7.380 ( -4.445 0.000 0.000) 4.445 7.465 ( 8.090 0.000 0.000) 8.090 7.674 ( -11.955 0.000 0.000) 11.955 7.785 ( 6.250 0.000 0.000) 6.250 7.968 ( -11.552 0.000 0.000) 11.552 8.084 ( 5.474 0.000 0.000) 5.474 8.184 ( -4.318 0.000 0.000) 4.318 8.242 ( 1.468 0.000 0.000) 1.468 8.255 ( 0.823 0.000 0.000) 0.823 8.522 ( 13.999 0.000 0.000) 13.999 8.829 ( -16.027 0.000 0.000) 16.027 14.502 ( 0.352 0.000 0.000) 0.352 14.513 ( -0.726 0.000 0.000) 0.726 14.540 ( 0.732 0.000 0.000) 0.732 14.544 ( 0.268 0.000 0.000) 0.268 14.723 ( 0.073 0.000 0.000) 0.073 14.736 ( 0.189 0.000 0.000) 0.189 14.738 ( -0.048 0.000 0.000) 0.048 14.739 ( -1.397 0.000 0.000) 1.397 14.938 ( 0.392 0.000 0.000) 0.392 14.946 ( 0.128 0.000 0.000) 0.128 14.947 ( -0.507 0.000 0.000) 0.507 14.948 ( -0.132 0.000 0.000) 0.132 15.079 ( 1.338 0.000 0.000) 1.338 15.105 ( -1.237 0.000 0.000) 1.237 15.110 ( 1.387 0.000 0.000) 1.387 15.133 ( -0.993 0.000 0.000) 0.993 18.256 ( 0.591 0.000 0.000) 0.591 18.272 ( -1.109 0.000 0.000) 1.109 18.432 ( 0.239 0.000 0.000) 0.239 18.434 ( -0.036 0.000 0.000) 0.036 18.520 ( 1.093 0.000 0.000) 1.093 18.527 ( 0.309 0.000 0.000) 0.309 18.603 ( 1.992 0.000 0.000) 1.992 18.624 ( 0.013 0.000 0.000) 0.013 18.864 ( -0.057 0.000 0.000) 0.057 18.870 ( 0.502 0.000 0.000) 0.502 18.871 ( -0.125 0.000 0.000) 0.125 18.888 ( -1.314 0.000 0.000) 1.314 18.924 ( -1.186 0.000 0.000) 1.186 18.934 ( -1.478 0.000 0.000) 1.478 18.968 ( 0.071 0.000 0.000) 0.071 18.972 ( -0.237 0.000 0.000) 0.237 19.152 ( 0.158 0.000 0.000) 0.158 19.162 ( -0.877 0.000 0.000) 0.877 19.295 ( 1.006 0.000 0.000) 1.006 19.313 ( -0.859 0.000 0.000) 0.859 19.343 ( 0.008 0.000 0.000) 0.008 19.349 ( -0.515 0.000 0.000) 0.515 19.540 ( 2.785 0.000 0.000) 2.785 19.583 ( -1.527 0.000 0.000) 1.527 25.274 ( 0.464 0.000 0.000) 0.464 25.283 ( -0.460 0.000 0.000) 0.460 25.305 ( 0.184 0.000 0.000) 0.184 25.306 ( 0.021 0.000 0.000) 0.021 25.331 ( 0.371 0.000 0.000) 0.371 25.333 ( 0.135 0.000 0.000) 0.135 25.341 ( 0.712 0.000 0.000) 0.712 25.349 ( -0.080 0.000 0.000) 0.080 26.491 ( 3.998 0.000 0.000) 3.998 26.553 ( -1.883 0.000 0.000) 1.883 26.565 ( 3.265 0.000 0.000) 3.265 26.624 ( -2.473 0.000 0.000) 2.473 26.758 ( 5.928 0.000 0.000) 5.928 26.838 ( -1.771 0.000 0.000) 1.771 26.965 ( 3.550 0.000 0.000) 3.550 27.036 ( -3.765 0.000 0.000) 3.765 27.149 ( -0.929 0.000 0.000) 0.929 27.156 ( -1.866 0.000 0.000) 1.866 27.236 ( 9.198 0.000 0.000) 9.198 27.291 ( 3.170 0.000 0.000) 3.170 27.332 ( -0.840 0.000 0.000) 0.840 27.423 ( 2.582 0.000 0.000) 2.582 27.443 ( -10.096 0.000 0.000) 10.096 27.447 ( 1.690 0.000 0.000) 1.690 27.469 ( -2.280 0.000 0.000) 2.280 27.491 ( -2.653 0.000 0.000) 2.653 28.028 ( 6.362 0.000 0.000) 6.362 28.114 ( -0.457 0.000 0.000) 0.457 28.130 ( -1.737 0.000 0.000) 1.737 28.175 ( -6.430 0.000 0.000) 6.430 28.529 ( 2.784 0.000 0.000) 2.784 28.647 ( -7.825 0.000 0.000) 7.825 ======================= Grid point 7 (5/32) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 0.000 23.053 0.000) 23.053 0.620 ( 0.000 28.711 0.000) 28.711 0.801 ( 0.000 2.595 0.000) 2.595 0.992 ( 0.000 45.752 0.000) 45.752 1.211 ( 0.000 -25.954 0.000) 25.954 1.377 ( 0.000 -2.949 0.000) 2.949 1.523 ( 0.000 -15.923 0.000) 15.923 1.823 ( 0.000 -31.719 0.000) 31.719 1.942 ( 0.000 10.921 0.000) 10.921 2.117 ( 0.000 10.085 0.000) 10.085 2.215 ( 0.000 7.700 0.000) 7.700 2.267 ( 0.000 -11.124 0.000) 11.124 2.349 ( 0.000 -2.401 0.000) 2.401 2.390 ( 0.000 -7.128 0.000) 7.128 2.460 ( 0.000 5.514 0.000) 5.514 2.471 ( 0.000 4.045 0.000) 4.045 2.542 ( 0.000 3.591 0.000) 3.591 2.557 ( 0.000 -0.971 0.000) 0.971 2.559 ( 0.000 -2.320 0.000) 2.320 2.609 ( 0.000 0.168 0.000) 0.168 2.673 ( 0.000 -4.638 0.000) 4.638 2.680 ( 0.000 -6.548 0.000) 6.548 2.916 ( 0.000 0.985 0.000) 0.985 2.947 ( 0.000 -1.025 0.000) 1.025 3.037 ( 0.000 4.628 0.000) 4.628 3.069 ( 0.000 6.371 0.000) 6.371 3.130 ( 0.000 -3.939 0.000) 3.939 3.209 ( 0.000 -5.597 0.000) 5.597 3.309 ( 0.000 -0.341 0.000) 0.341 3.322 ( 0.000 -1.122 0.000) 1.122 3.327 ( 0.000 10.260 0.000) 10.260 3.492 ( 0.000 6.852 0.000) 6.852 3.538 ( 0.000 -8.850 0.000) 8.850 3.586 ( 0.000 3.212 0.000) 3.212 3.617 ( 0.000 -0.540 0.000) 0.540 3.649 ( 0.000 -2.311 0.000) 2.311 3.790 ( 0.000 2.114 0.000) 2.114 3.828 ( 0.000 5.361 0.000) 5.361 3.910 ( 0.000 -2.588 0.000) 2.588 3.911 ( 0.000 -1.287 0.000) 1.287 3.919 ( 0.000 -4.894 0.000) 4.894 3.958 ( 0.000 -5.140 0.000) 5.140 4.026 ( 0.000 -0.652 0.000) 0.652 4.033 ( 0.000 -0.574 0.000) 0.574 4.184 ( 0.000 -1.522 0.000) 1.522 4.184 ( 0.000 -0.831 0.000) 0.831 4.209 ( 0.000 2.096 0.000) 2.096 4.235 ( 0.000 0.556 0.000) 0.556 4.275 ( 0.000 4.791 0.000) 4.791 4.369 ( 0.000 -2.101 0.000) 2.101 4.370 ( 0.000 4.623 0.000) 4.623 4.429 ( 0.000 -0.625 0.000) 0.625 4.431 ( 0.000 0.246 0.000) 0.246 4.479 ( 0.000 -6.386 0.000) 6.386 4.582 ( 0.000 -1.348 0.000) 1.348 4.587 ( 0.000 8.266 0.000) 8.266 4.611 ( 0.000 -2.130 0.000) 2.130 4.738 ( 0.000 4.820 0.000) 4.820 4.761 ( 0.000 1.287 0.000) 1.287 4.771 ( 0.000 -8.262 0.000) 8.262 4.842 ( 0.000 7.253 0.000) 7.253 4.885 ( 0.000 7.515 0.000) 7.515 4.929 ( 0.000 0.849 0.000) 0.849 4.940 ( 0.000 -0.184 0.000) 0.184 4.971 ( 0.000 -4.981 0.000) 4.981 5.028 ( 0.000 -5.075 0.000) 5.075 5.033 ( 0.000 10.031 0.000) 10.031 5.139 ( 0.000 0.595 0.000) 0.595 5.157 ( 0.000 -0.900 0.000) 0.900 5.162 ( 0.000 -0.501 0.000) 0.501 5.178 ( 0.000 1.639 0.000) 1.639 5.265 ( 0.000 0.177 0.000) 0.177 5.265 ( 0.000 2.941 0.000) 2.941 5.290 ( 0.000 0.123 0.000) 0.123 5.312 ( 0.000 -0.560 0.000) 0.560 5.322 ( 0.000 -1.517 0.000) 1.517 5.433 ( 0.000 -7.273 0.000) 7.273 5.468 ( 0.000 -6.357 0.000) 6.357 5.512 ( 0.000 4.838 0.000) 4.838 5.622 ( 0.000 -4.324 0.000) 4.324 5.626 ( 0.000 2.534 0.000) 2.534 5.693 ( 0.000 -3.695 0.000) 3.695 5.717 ( 0.000 2.246 0.000) 2.246 5.727 ( 0.000 0.402 0.000) 0.402 5.743 ( 0.000 1.657 0.000) 1.657 5.781 ( 0.000 -1.617 0.000) 1.617 5.857 ( 0.000 1.298 0.000) 1.298 5.865 ( 0.000 0.284 0.000) 0.284 5.874 ( 0.000 -0.810 0.000) 0.810 5.914 ( 0.000 -4.323 0.000) 4.323 6.114 ( 0.000 6.926 0.000) 6.926 6.166 ( 0.000 5.863 0.000) 5.863 6.259 ( 0.000 -2.919 0.000) 2.919 6.261 ( 0.000 -5.128 0.000) 5.128 6.321 ( 0.000 -0.282 0.000) 0.282 6.371 ( 0.000 3.537 0.000) 3.537 6.402 ( 0.000 -6.819 0.000) 6.819 6.451 ( 0.000 -3.615 0.000) 3.615 6.693 ( 0.000 0.378 0.000) 0.378 6.709 ( 0.000 -1.270 0.000) 1.270 6.765 ( 0.000 0.816 0.000) 0.816 6.770 ( 0.000 0.544 0.000) 0.544 6.785 ( 0.000 9.228 0.000) 9.228 6.949 ( 0.000 -5.996 0.000) 5.996 7.123 ( 0.000 1.204 0.000) 1.204 7.152 ( 0.000 -1.404 0.000) 1.404 7.276 ( 0.000 1.256 0.000) 1.256 7.284 ( 0.000 -0.137 0.000) 0.137 7.361 ( 0.000 0.640 0.000) 0.640 7.372 ( 0.000 -0.307 0.000) 0.307 7.480 ( 0.000 -0.767 0.000) 0.767 7.518 ( 0.000 -2.604 0.000) 2.604 7.907 ( 0.000 -0.057 0.000) 0.057 7.909 ( 0.000 -0.224 0.000) 0.224 8.027 ( 0.000 16.874 0.000) 16.874 8.106 ( 0.000 0.339 0.000) 0.339 8.113 ( 0.000 -0.214 0.000) 0.214 8.388 ( 0.000 -16.989 0.000) 16.989 8.963 ( 0.000 9.439 0.000) 9.439 9.112 ( 0.000 -4.848 0.000) 4.848 14.475 ( 0.000 0.312 0.000) 0.312 14.484 ( 0.000 -0.520 0.000) 0.520 14.525 ( 0.000 0.717 0.000) 0.717 14.538 ( 0.000 -0.512 0.000) 0.512 14.722 ( 0.000 0.581 0.000) 0.581 14.738 ( 0.000 -0.839 0.000) 0.839 14.797 ( 0.000 0.768 0.000) 0.768 14.811 ( 0.000 -0.510 0.000) 0.510 14.923 ( 0.000 0.053 0.000) 0.053 14.924 ( 0.000 -0.066 0.000) 0.066 14.990 ( 0.000 0.085 0.000) 0.085 14.992 ( 0.000 -0.074 0.000) 0.074 15.004 ( 0.000 0.299 0.000) 0.299 15.011 ( 0.000 -0.299 0.000) 0.299 15.159 ( 0.000 0.198 0.000) 0.198 15.164 ( 0.000 -0.194 0.000) 0.194 18.246 ( 0.000 1.017 0.000) 1.017 18.273 ( 0.000 -1.455 0.000) 1.455 18.374 ( 0.000 1.043 0.000) 1.043 18.405 ( 0.000 -1.776 0.000) 1.776 18.437 ( 0.000 1.343 0.000) 1.343 18.460 ( 0.000 -0.726 0.000) 0.726 18.516 ( 0.000 2.135 0.000) 2.135 18.554 ( 0.000 -1.406 0.000) 1.406 18.851 ( 0.000 1.563 0.000) 1.563 18.895 ( 0.000 0.305 0.000) 0.305 18.902 ( 0.000 -0.289 0.000) 0.289 18.903 ( 0.000 -3.310 0.000) 3.310 18.984 ( 0.000 2.724 0.000) 2.724 19.002 ( 0.000 0.104 0.000) 0.104 19.005 ( 0.000 -0.159 0.000) 0.159 19.039 ( 0.000 -1.571 0.000) 1.571 19.148 ( 0.000 0.727 0.000) 0.727 19.179 ( 0.000 -1.403 0.000) 1.403 19.290 ( 0.000 2.823 0.000) 2.823 19.339 ( 0.000 -1.752 0.000) 1.752 19.368 ( 0.000 0.460 0.000) 0.460 19.378 ( 0.000 -0.394 0.000) 0.394 19.584 ( 0.000 0.453 0.000) 0.453 19.595 ( 0.000 -0.475 0.000) 0.475 25.282 ( 0.000 0.270 0.000) 0.270 25.286 ( 0.000 0.061 0.000) 0.061 25.289 ( 0.000 -0.154 0.000) 0.154 25.290 ( 0.000 -0.496 0.000) 0.496 25.305 ( 0.000 0.219 0.000) 0.219 25.309 ( 0.000 -0.133 0.000) 0.133 25.316 ( 0.000 0.566 0.000) 0.566 25.326 ( 0.000 -0.344 0.000) 0.344 26.327 ( 0.000 2.379 0.000) 2.379 26.399 ( 0.000 -4.508 0.000) 4.508 26.511 ( 0.000 3.834 0.000) 3.834 26.624 ( 0.000 -6.204 0.000) 6.204 26.678 ( 0.000 4.418 0.000) 4.418 26.761 ( 0.000 -2.664 0.000) 2.664 26.998 ( 0.000 7.662 0.000) 7.662 27.119 ( 0.000 -3.788 0.000) 3.788 27.186 ( 0.000 3.163 0.000) 3.163 27.196 ( 0.000 1.304 0.000) 1.304 27.204 ( 0.000 0.440 0.000) 0.440 27.219 ( 0.000 -0.897 0.000) 0.897 27.261 ( 0.000 -1.771 0.000) 1.771 27.312 ( 0.000 -5.337 0.000) 5.337 27.449 ( 0.000 3.249 0.000) 3.249 27.502 ( 0.000 -1.428 0.000) 1.428 27.537 ( 0.000 0.466 0.000) 0.466 27.555 ( 0.000 -1.106 0.000) 1.106 27.946 ( 0.000 2.749 0.000) 2.749 27.998 ( 0.000 -1.914 0.000) 1.914 28.176 ( 0.000 3.264 0.000) 3.264 28.252 ( 0.000 -3.377 0.000) 3.377 28.865 ( 0.000 0.148 0.000) 0.148 28.867 ( 0.000 -0.048 0.000) 0.048 ======================= Grid point 8 (6/32) ======================= q-point: ( 0.14 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 6.304 26.580 0.000) 27.317 0.853 ( 19.965 19.112 0.000) 27.638 1.004 ( 17.711 4.709 0.000) 18.326 1.082 ( 15.831 3.448 0.000) 16.202 1.345 ( 12.527 -22.516 0.000) 25.766 1.375 ( -8.164 -25.017 0.000) 26.316 1.635 ( 20.912 14.091 0.000) 25.217 1.955 ( 4.952 5.747 0.000) 7.586 2.038 ( 10.316 -11.878 0.000) 15.733 2.119 ( -5.513 5.265 0.000) 7.623 2.191 ( 5.559 5.990 0.000) 8.172 2.246 ( -10.145 1.081 0.000) 10.202 2.318 ( -4.794 7.628 0.000) 9.009 2.353 ( 4.979 -5.742 0.000) 7.600 2.459 ( -3.100 -0.157 0.000) 3.104 2.503 ( 0.615 1.156 0.000) 1.309 2.532 ( 0.933 -3.332 0.000) 3.460 2.536 ( -2.541 -0.575 0.000) 2.605 2.610 ( 3.596 -7.184 0.000) 8.033 2.617 ( -3.386 -3.735 0.000) 5.041 2.686 ( 8.414 0.770 0.000) 8.449 2.733 ( 0.978 -2.289 0.000) 2.489 2.782 ( -2.945 -1.054 0.000) 3.128 2.833 ( -7.377 -3.680 0.000) 8.244 3.055 ( -1.201 4.321 0.000) 4.485 3.119 ( 3.658 0.609 0.000) 3.709 3.142 ( -6.690 -2.055 0.000) 6.998 3.166 ( 2.355 -3.845 0.000) 4.509 3.306 ( 0.030 -0.699 0.000) 0.700 3.314 ( 0.797 -2.322 0.000) 2.455 3.436 ( 0.770 8.283 0.000) 8.319 3.501 ( 2.897 5.276 0.000) 6.019 3.536 ( -2.719 5.154 0.000) 5.827 3.571 ( -2.492 -1.744 0.000) 3.042 3.602 ( -1.437 -4.242 0.000) 4.479 3.656 ( 0.327 -5.710 0.000) 5.719 3.763 ( -0.866 9.991 0.000) 10.029 3.805 ( -7.557 -0.747 0.000) 7.594 3.814 ( 1.428 -3.035 0.000) 3.354 3.944 ( 4.349 0.902 0.000) 4.442 3.944 ( 4.339 1.007 0.000) 4.454 3.962 ( 1.218 -5.889 0.000) 6.014 3.968 ( -2.481 9.098 0.000) 9.430 4.060 ( 0.287 -0.284 0.000) 0.404 4.131 ( -4.322 -4.615 0.000) 6.323 4.144 ( -5.382 -3.542 0.000) 6.443 4.198 ( 3.091 -2.201 0.000) 3.794 4.200 ( -0.178 -1.922 0.000) 1.930 4.326 ( -1.124 4.740 0.000) 4.872 4.333 ( -3.285 2.500 0.000) 4.128 4.369 ( 1.054 5.954 0.000) 6.046 4.384 ( 1.378 2.674 0.000) 3.008 4.472 ( 5.695 0.921 0.000) 5.769 4.531 ( 1.791 -5.794 0.000) 6.064 4.629 ( 2.034 -0.165 0.000) 2.041 4.657 ( 4.646 -3.527 0.000) 5.833 4.707 ( -3.932 3.254 0.000) 5.104 4.707 ( -3.342 3.662 0.000) 4.958 4.732 ( 7.511 -0.909 0.000) 7.566 4.785 ( 2.816 -4.176 0.000) 5.037 4.839 ( -5.335 -1.770 0.000) 5.621 4.839 ( 1.257 -1.243 0.000) 1.768 4.920 ( 0.912 1.255 0.000) 1.551 4.946 ( 0.865 1.454 0.000) 1.692 4.980 ( 2.971 3.565 0.000) 4.640 5.027 ( 0.664 0.844 0.000) 1.074 5.060 ( 1.133 6.065 0.000) 6.170 5.132 ( 1.663 2.216 0.000) 2.771 5.145 ( 0.773 2.256 0.000) 2.384 5.200 ( -0.798 2.672 0.000) 2.789 5.231 ( -1.925 -0.643 0.000) 2.030 5.252 ( 0.486 4.628 0.000) 4.654 5.297 ( -0.732 -2.130 0.000) 2.252 5.305 ( 0.253 -5.539 0.000) 5.544 5.344 ( 4.135 -2.746 0.000) 4.964 5.378 ( 4.911 -2.298 0.000) 5.422 5.404 ( 2.328 -7.270 0.000) 7.634 5.450 ( 0.874 -5.412 0.000) 5.482 5.563 ( -0.517 1.839 0.000) 1.911 5.590 ( -0.249 3.418 0.000) 3.427 5.590 ( -2.964 -1.274 0.000) 3.226 5.681 ( 1.036 -4.487 0.000) 4.605 5.690 ( -0.267 4.244 0.000) 4.253 5.762 ( 2.420 -2.404 0.000) 3.412 5.801 ( -0.305 1.849 0.000) 1.873 5.830 ( 0.583 -0.855 0.000) 1.034 5.901 ( 4.106 2.366 0.000) 4.739 5.914 ( 4.388 -0.401 0.000) 4.406 5.923 ( 4.493 -1.008 0.000) 4.605 5.965 ( 3.278 -3.998 0.000) 5.170 6.077 ( -3.165 5.011 0.000) 5.927 6.163 ( -1.960 -0.736 0.000) 2.093 6.229 ( -4.958 -0.013 0.000) 4.958 6.248 ( -11.489 -1.307 0.000) 11.563 6.299 ( 1.091 -3.014 0.000) 3.205 6.310 ( 3.391 -2.230 0.000) 4.059 6.351 ( -1.946 2.669 0.000) 3.303 6.438 ( -3.709 -4.875 0.000) 6.126 6.673 ( -3.806 1.906 0.000) 4.256 6.678 ( -4.496 0.976 0.000) 4.601 6.693 ( -2.540 3.450 0.000) 4.285 6.752 ( -7.403 -0.006 0.000) 7.403 6.778 ( -0.360 1.318 0.000) 1.366 6.788 ( 1.142 0.206 0.000) 1.161 7.125 ( 0.072 1.332 0.000) 1.334 7.157 ( -0.496 -1.589 0.000) 1.665 7.167 ( -4.494 0.452 0.000) 4.517 7.188 ( -2.738 -1.481 0.000) 3.113 7.425 ( -0.203 3.174 0.000) 3.181 7.489 ( -1.895 -2.618 0.000) 3.231 7.524 ( 1.565 3.156 0.000) 3.522 7.601 ( 11.576 -3.500 0.000) 12.094 7.901 ( -5.939 6.111 0.000) 8.522 7.970 ( 3.532 -0.959 0.000) 3.659 8.023 ( 0.300 12.151 0.000) 12.155 8.094 ( 0.143 -0.525 0.000) 0.544 8.099 ( 5.291 1.303 0.000) 5.449 8.328 ( -5.349 -14.141 0.000) 15.119 8.858 ( -9.583 11.110 0.000) 14.672 9.109 ( -3.606 -13.816 0.000) 14.279 14.489 ( 1.185 0.250 0.000) 1.211 14.497 ( 0.665 -0.481 0.000) 0.821 14.526 ( 0.197 0.483 0.000) 0.522 14.536 ( -0.230 -0.365 0.000) 0.431 14.717 ( -0.065 0.194 0.000) 0.204 14.730 ( -0.576 -0.916 0.000) 1.082 14.783 ( -1.293 0.880 0.000) 1.564 14.798 ( -1.248 -0.518 0.000) 1.352 14.931 ( 0.547 0.096 0.000) 0.555 14.932 ( 0.304 0.099 0.000) 0.320 14.972 ( -0.925 0.129 0.000) 0.934 14.974 ( -0.858 -0.009 0.000) 0.858 15.027 ( 1.413 0.164 0.000) 1.422 15.033 ( 1.620 -0.446 0.000) 1.680 15.152 ( -0.617 0.480 0.000) 0.781 15.159 ( -0.463 -0.217 0.000) 0.511 18.252 ( 0.479 1.320 0.000) 1.404 18.296 ( 0.393 -2.966 0.000) 2.992 18.383 ( 0.782 0.247 0.000) 0.820 18.406 ( 0.159 -1.562 0.000) 1.570 18.477 ( 3.023 1.019 0.000) 3.190 18.489 ( 2.600 -0.281 0.000) 2.616 18.527 ( 1.060 2.042 0.000) 2.301 18.565 ( 1.078 -1.453 0.000) 1.810 18.849 ( -0.689 -0.524 0.000) 0.866 18.887 ( -0.341 -0.125 0.000) 0.363 18.888 ( -1.354 -2.752 0.000) 3.067 18.889 ( -1.046 -0.920 0.000) 1.393 18.986 ( -1.482 0.204 0.000) 1.496 18.990 ( -1.329 -0.018 0.000) 1.330 19.000 ( 1.047 2.638 0.000) 2.838 19.046 ( 0.454 -0.433 0.000) 0.627 19.139 ( -0.827 0.276 0.000) 0.872 19.173 ( -0.697 -2.067 0.000) 2.181 19.292 ( 0.152 2.455 0.000) 2.460 19.337 ( -0.242 -1.716 0.000) 1.733 19.364 ( -0.377 0.523 0.000) 0.645 19.373 ( -0.554 -0.193 0.000) 0.587 19.532 ( -2.287 4.794 0.000) 5.312 19.589 ( -0.442 -1.389 0.000) 1.458 25.275 ( -0.353 0.498 0.000) 0.611 25.286 ( -0.266 -0.566 0.000) 0.626 25.292 ( 0.507 0.071 0.000) 0.512 25.295 ( 0.438 -0.251 0.000) 0.505 25.310 ( 0.514 0.298 0.000) 0.594 25.314 ( 0.477 -0.101 0.000) 0.487 25.321 ( 0.425 0.566 0.000) 0.708 25.331 ( 0.448 -0.368 0.000) 0.580 26.368 ( 3.001 2.004 0.000) 3.609 26.434 ( 2.780 -4.212 0.000) 5.047 26.549 ( 3.440 3.847 0.000) 5.160 26.645 ( -4.791 7.063 0.000) 8.535 26.647 ( 1.864 -3.683 0.000) 4.128 26.693 ( 2.003 -0.341 0.000) 2.032 26.984 ( -0.978 7.290 0.000) 7.355 27.113 ( 0.056 -4.951 0.000) 4.952 27.152 ( -3.458 -0.999 0.000) 3.599 27.160 ( -1.243 -1.443 0.000) 1.905 27.203 ( -0.337 2.417 0.000) 2.440 27.220 ( 2.854 2.956 0.000) 4.109 27.288 ( 0.718 -2.222 0.000) 2.335 27.335 ( 1.547 -4.750 0.000) 4.996 27.432 ( -1.550 3.708 0.000) 4.019 27.499 ( -0.430 -1.966 0.000) 2.012 27.542 ( 0.328 0.397 0.000) 0.515 27.556 ( 0.267 -1.074 0.000) 1.107 28.072 ( 0.073 -0.591 0.000) 0.595 28.073 ( 4.699 -0.479 0.000) 4.723 28.202 ( 4.294 0.787 0.000) 4.365 28.230 ( -0.838 -1.344 0.000) 1.584 28.778 ( -8.152 0.071 0.000) 8.152 28.815 ( -4.907 -4.733 0.000) 6.818 ======================= Grid point 9 (7/32) ======================= q-point: ( 0.29 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 9.076 18.407 0.000) 20.522 1.278 ( 7.873 -8.434 0.000) 11.538 1.285 ( 15.904 -0.878 0.000) 15.928 1.404 ( 18.218 2.915 0.000) 18.450 1.465 ( 18.769 -11.052 0.000) 21.781 1.636 ( 15.223 -14.860 0.000) 21.273 1.954 ( 3.068 5.680 0.000) 6.455 2.003 ( -10.705 12.252 0.000) 16.270 2.024 ( -2.271 0.910 0.000) 2.447 2.050 ( 2.497 6.990 0.000) 7.422 2.179 ( 2.394 0.892 0.000) 2.555 2.258 ( 2.705 2.291 0.000) 3.544 2.285 ( -0.624 -0.727 0.000) 0.958 2.328 ( -6.460 -1.501 0.000) 6.632 2.456 ( -3.728 -1.693 0.000) 4.095 2.468 ( 5.421 -6.617 0.000) 8.554 2.492 ( 1.898 5.919 0.000) 6.216 2.569 ( 0.391 2.938 0.000) 2.964 2.580 ( -0.172 3.921 0.000) 3.925 2.662 ( -0.682 -3.238 0.000) 3.309 2.678 ( -1.996 -0.418 0.000) 2.039 2.725 ( -1.933 -5.148 0.000) 5.499 2.841 ( 0.351 -1.962 0.000) 1.993 2.882 ( 8.567 -5.106 0.000) 9.973 3.025 ( -1.524 3.041 0.000) 3.401 3.031 ( -0.471 2.646 0.000) 2.687 3.175 ( 0.869 0.433 0.000) 0.971 3.268 ( 5.892 -3.796 0.000) 7.009 3.276 ( -0.482 4.352 0.000) 4.379 3.353 ( 3.762 -5.284 0.000) 6.486 3.392 ( 0.167 -3.214 0.000) 3.219 3.422 ( -9.326 -6.411 0.000) 11.317 3.468 ( -3.167 4.066 0.000) 5.153 3.490 ( -4.676 -1.750 0.000) 4.993 3.611 ( 4.792 6.257 0.000) 7.881 3.721 ( -0.942 6.225 0.000) 6.296 3.726 ( -0.100 1.677 0.000) 1.680 3.764 ( 2.061 0.665 0.000) 2.166 3.833 ( 0.344 -2.306 0.000) 2.332 3.908 ( -7.659 -7.420 0.000) 10.664 3.943 ( 1.680 5.887 0.000) 6.122 4.020 ( -4.318 2.420 0.000) 4.950 4.050 ( -2.071 -1.673 0.000) 2.662 4.055 ( -1.353 -0.112 0.000) 1.358 4.101 ( -4.543 -1.286 0.000) 4.722 4.103 ( 6.624 -5.058 0.000) 8.334 4.190 ( 7.788 2.049 0.000) 8.053 4.216 ( -0.595 0.979 0.000) 1.145 4.293 ( 6.996 0.632 0.000) 7.024 4.339 ( 8.388 -3.340 0.000) 9.028 4.474 ( 3.922 2.430 0.000) 4.613 4.498 ( 2.015 2.793 0.000) 3.444 4.524 ( 2.441 1.951 0.000) 3.125 4.572 ( 0.876 0.761 0.000) 1.160 4.624 ( -0.029 -1.341 0.000) 1.342 4.629 ( -0.557 3.503 0.000) 3.547 4.712 ( 2.046 -1.685 0.000) 2.651 4.748 ( -1.138 -1.294 0.000) 1.723 4.756 ( 2.584 -1.958 0.000) 3.242 4.814 ( -2.404 -6.334 0.000) 6.775 4.856 ( 4.609 -2.069 0.000) 5.052 4.857 ( 2.754 -0.243 0.000) 2.765 4.931 ( -2.288 5.612 0.000) 6.060 4.972 ( 1.619 0.630 0.000) 1.738 5.032 ( 2.310 1.056 0.000) 2.539 5.054 ( 1.077 0.782 0.000) 1.331 5.089 ( 1.323 2.320 0.000) 2.671 5.143 ( -3.234 3.435 0.000) 4.718 5.150 ( -0.036 2.212 0.000) 2.212 5.172 ( 1.406 3.049 0.000) 3.358 5.180 ( -4.221 -4.531 0.000) 6.193 5.245 ( -2.758 0.046 0.000) 2.758 5.273 ( 0.790 2.637 0.000) 2.753 5.291 ( -0.207 -2.758 0.000) 2.766 5.392 ( -0.972 -1.768 0.000) 2.018 5.416 ( 2.036 2.080 0.000) 2.911 5.473 ( -0.142 -4.768 0.000) 4.770 5.521 ( 4.376 -3.830 0.000) 5.815 5.541 ( 1.674 1.457 0.000) 2.220 5.596 ( -1.313 2.369 0.000) 2.709 5.599 ( 2.409 -2.719 0.000) 3.633 5.676 ( -3.274 -5.925 0.000) 6.769 5.719 ( 3.315 2.617 0.000) 4.223 5.754 ( -0.680 0.158 0.000) 0.698 5.818 ( 2.296 0.248 0.000) 2.309 5.826 ( -1.900 -0.189 0.000) 1.909 5.877 ( -9.724 3.429 0.000) 10.310 5.933 ( -4.082 -1.370 0.000) 4.306 5.959 ( 1.833 4.187 0.000) 4.571 6.012 ( 1.688 -0.314 0.000) 1.717 6.038 ( 2.719 0.785 0.000) 2.830 6.092 ( -3.160 -3.329 0.000) 4.590 6.132 ( 0.273 1.091 0.000) 1.125 6.156 ( -1.031 -0.708 0.000) 1.251 6.254 ( -3.470 -0.090 0.000) 3.472 6.301 ( -6.602 -3.430 0.000) 7.440 6.378 ( 2.281 -1.552 0.000) 2.759 6.389 ( 1.997 -1.330 0.000) 2.399 6.586 ( -2.560 3.220 0.000) 4.114 6.618 ( -1.675 -0.540 0.000) 1.760 6.677 ( -0.123 1.978 0.000) 1.982 6.690 ( -1.365 0.927 0.000) 1.650 6.787 ( 0.486 0.904 0.000) 1.026 6.804 ( 0.386 -0.695 0.000) 0.795 7.091 ( -2.673 0.125 0.000) 2.676 7.106 ( -2.912 -1.359 0.000) 3.213 7.140 ( 0.913 2.357 0.000) 2.528 7.191 ( 1.653 -1.905 0.000) 2.522 7.407 ( -2.315 2.028 0.000) 3.077 7.442 ( -2.838 -1.385 0.000) 3.158 7.490 ( -3.084 9.492 0.000) 9.980 7.715 ( -1.438 -10.602 0.000) 10.699 7.770 ( -5.138 5.472 0.000) 7.506 7.922 ( -5.981 -8.132 0.000) 10.094 8.084 ( 5.095 8.477 0.000) 9.890 8.206 ( 6.134 1.001 0.000) 6.216 8.210 ( 4.926 0.348 0.000) 4.938 8.250 ( 1.990 -6.311 0.000) 6.617 8.639 ( -11.695 14.680 0.000) 18.769 8.957 ( -10.955 -14.028 0.000) 17.798 14.503 ( 0.084 0.272 0.000) 0.284 14.510 ( 0.645 -0.415 0.000) 0.767 14.532 ( 0.112 0.219 0.000) 0.246 14.534 ( 0.559 0.033 0.000) 0.560 14.722 ( 0.396 -0.426 0.000) 0.581 14.722 ( -0.181 -0.487 0.000) 0.520 14.756 ( -1.246 0.741 0.000) 1.449 14.768 ( -1.652 -0.391 0.000) 1.698 14.931 ( -0.226 0.062 0.000) 0.234 14.935 ( -0.145 -0.313 0.000) 0.345 14.964 ( -0.035 0.522 0.000) 0.523 14.966 ( -0.023 0.335 0.000) 0.336 15.054 ( 1.392 0.219 0.000) 1.409 15.065 ( 1.588 -0.831 0.000) 1.792 15.137 ( -0.873 0.626 0.000) 1.075 15.147 ( -0.767 -0.292 0.000) 0.821 18.259 ( 0.216 1.152 0.000) 1.172 18.288 ( -0.851 -1.247 0.000) 1.509 18.397 ( 0.611 -0.691 0.000) 0.923 18.410 ( 0.147 -1.423 0.000) 1.431 18.530 ( 2.299 2.079 0.000) 3.100 18.543 ( 2.249 1.732 0.000) 2.838 18.556 ( 2.072 0.512 0.000) 2.134 18.592 ( 1.535 -1.518 0.000) 2.158 18.823 ( -1.524 -1.273 0.000) 1.985 18.853 ( -2.019 -3.587 0.000) 4.117 18.876 ( -0.240 0.206 0.000) 0.316 18.885 ( -0.034 -0.589 0.000) 0.590 18.953 ( -1.647 0.289 0.000) 1.672 18.961 ( -1.534 -0.305 0.000) 1.564 19.014 ( 0.486 3.125 0.000) 3.163 19.048 ( -0.377 2.029 0.000) 2.063 19.123 ( -0.650 -1.307 0.000) 1.460 19.152 ( -1.309 -2.440 0.000) 2.769 19.296 ( 0.314 1.651 0.000) 1.681 19.330 ( -0.497 -1.255 0.000) 1.350 19.356 ( -0.373 0.527 0.000) 0.646 19.359 ( -0.657 0.262 0.000) 0.708 19.525 ( 1.032 3.417 0.000) 3.570 19.582 ( -0.258 -1.830 0.000) 1.848 25.271 ( -0.093 0.356 0.000) 0.368 25.281 ( -0.293 -0.575 0.000) 0.645 25.304 ( 0.612 0.100 0.000) 0.620 25.304 ( 0.461 -0.008 0.000) 0.461 25.322 ( 0.598 0.179 0.000) 0.624 25.324 ( 0.470 -0.026 0.000) 0.470 25.331 ( 0.620 0.434 0.000) 0.757 25.341 ( 0.470 -0.369 0.000) 0.597 26.417 ( 1.963 1.243 0.000) 2.324 26.476 ( 1.011 -4.299 0.000) 4.416 26.583 ( 1.090 5.445 0.000) 5.553 26.666 ( 0.130 -1.554 0.000) 1.560 26.686 ( 6.692 4.462 0.000) 8.043 26.780 ( 6.209 -4.083 0.000) 7.431 26.978 ( 0.664 7.400 0.000) 7.430 27.107 ( -1.146 -2.006 0.000) 2.310 27.117 ( -0.228 0.027 0.000) 0.230 27.160 ( 0.732 -4.482 0.000) 4.542 27.186 ( -0.760 2.015 0.000) 2.154 27.267 ( 1.326 3.005 0.000) 3.285 27.278 ( -1.837 -3.367 0.000) 3.836 27.362 ( 0.591 -4.026 0.000) 4.070 27.413 ( 0.429 3.504 0.000) 3.530 27.488 ( -0.591 -2.648 0.000) 2.714 27.542 ( -0.488 0.633 0.000) 0.800 27.555 ( -0.806 -0.945 0.000) 1.242 28.005 ( -3.955 2.024 0.000) 4.443 28.070 ( -3.472 -4.074 0.000) 5.353 28.253 ( 0.871 5.664 0.000) 5.731 28.290 ( 5.352 3.541 0.000) 6.417 28.586 ( -10.346 0.351 0.000) 10.352 28.692 ( -7.155 -8.469 0.000) 11.087 ======================= Grid point 10 (8/32) ======================= q-point: ( 0.43 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 13.968 13.405 0.000) 19.360 1.308 ( -2.645 -0.926 0.000) 2.802 1.605 ( 8.365 -4.723 0.000) 9.606 1.705 ( 1.246 -9.168 0.000) 9.253 1.761 ( 15.493 3.761 0.000) 15.943 1.831 ( 4.608 -3.898 0.000) 6.036 1.844 ( 2.885 8.445 0.000) 8.924 1.939 ( -1.117 -1.478 0.000) 1.852 1.957 ( -4.605 -0.077 0.000) 4.605 2.023 ( -6.026 -1.925 0.000) 6.326 2.193 ( -3.835 -2.825 0.000) 4.763 2.208 ( -0.442 0.381 0.000) 0.584 2.293 ( 2.402 2.358 0.000) 3.366 2.337 ( 0.255 -3.215 0.000) 3.225 2.418 ( 3.483 2.455 0.000) 4.261 2.475 ( 1.882 -0.001 0.000) 1.882 2.543 ( -4.440 4.438 0.000) 6.277 2.545 ( -2.485 3.342 0.000) 4.165 2.624 ( -0.958 0.218 0.000) 0.982 2.640 ( -1.428 -2.265 0.000) 2.678 2.685 ( 7.662 -1.222 0.000) 7.759 2.707 ( -0.384 -2.315 0.000) 2.346 2.756 ( -4.393 3.624 0.000) 5.695 2.858 ( -8.060 -4.660 0.000) 9.310 3.084 ( 2.673 1.946 0.000) 3.306 3.107 ( 2.949 0.076 0.000) 2.950 3.159 ( 1.485 -4.206 0.000) 4.461 3.225 ( -6.301 -10.557 0.000) 12.295 3.367 ( 4.521 7.315 0.000) 8.599 3.374 ( 4.990 3.632 0.000) 6.172 3.408 ( 0.879 -0.692 0.000) 1.118 3.435 ( 1.873 -0.183 0.000) 1.882 3.456 ( 3.293 2.794 0.000) 4.319 3.504 ( 1.777 -3.006 0.000) 3.492 3.676 ( 1.101 5.521 0.000) 5.630 3.702 ( -1.235 4.186 0.000) 4.364 3.730 ( 2.327 3.295 0.000) 4.034 3.755 ( -1.549 0.062 0.000) 1.550 3.805 ( -3.513 0.535 0.000) 3.554 3.834 ( -6.295 2.522 0.000) 6.781 3.872 ( -4.201 -0.349 0.000) 4.216 3.915 ( -0.731 -1.754 0.000) 1.900 3.981 ( -2.737 -7.169 0.000) 7.674 3.981 ( 0.541 -1.424 0.000) 1.524 4.189 ( 7.225 0.467 0.000) 7.240 4.223 ( 5.446 -1.978 0.000) 5.794 4.344 ( 5.501 0.394 0.000) 5.515 4.345 ( 1.887 -0.958 0.000) 2.116 4.368 ( -4.079 -1.031 0.000) 4.208 4.371 ( 1.193 -0.145 0.000) 1.202 4.512 ( 2.833 -0.125 0.000) 2.835 4.526 ( 5.768 -0.499 0.000) 5.789 4.603 ( -1.948 1.513 0.000) 2.467 4.636 ( 3.137 -0.033 0.000) 3.137 4.656 ( 5.804 1.405 0.000) 5.971 4.677 ( 3.104 2.584 0.000) 4.038 4.729 ( -1.770 -5.308 0.000) 5.595 4.735 ( 3.290 -0.131 0.000) 3.293 4.772 ( -0.394 -1.523 0.000) 1.573 4.791 ( -0.782 -0.321 0.000) 0.845 4.861 ( -2.976 3.400 0.000) 4.518 4.892 ( -3.828 -0.621 0.000) 3.878 4.912 ( 1.908 2.111 0.000) 2.845 4.950 ( -2.086 -1.554 0.000) 2.601 5.057 ( 0.807 1.046 0.000) 1.321 5.061 ( 0.241 0.371 0.000) 0.442 5.071 ( -1.911 0.509 0.000) 1.977 5.082 ( -3.471 0.065 0.000) 3.471 5.092 ( -1.548 -1.065 0.000) 1.879 5.104 ( -3.444 -2.297 0.000) 4.140 5.210 ( 2.512 2.905 0.000) 3.840 5.258 ( -1.396 -1.712 0.000) 2.209 5.268 ( -0.761 3.058 0.000) 3.151 5.275 ( 0.274 2.922 0.000) 2.934 5.391 ( -1.167 -0.973 0.000) 1.519 5.406 ( 2.862 -3.639 0.000) 4.629 5.475 ( -4.611 2.261 0.000) 5.135 5.502 ( -0.545 -0.714 0.000) 0.898 5.572 ( 0.687 -0.026 0.000) 0.688 5.576 ( -0.981 -1.028 0.000) 1.421 5.612 ( -0.673 -0.858 0.000) 1.091 5.633 ( 2.173 -1.920 0.000) 2.900 5.710 ( -2.189 2.931 0.000) 3.659 5.789 ( -5.627 -2.401 0.000) 6.118 5.809 ( 2.010 0.760 0.000) 2.149 5.809 ( 3.885 -0.969 0.000) 4.004 5.842 ( 0.188 1.134 0.000) 1.149 5.860 ( -0.385 -3.051 0.000) 3.076 5.977 ( 0.478 3.478 0.000) 3.511 5.997 ( -1.687 1.234 0.000) 2.090 6.088 ( 2.002 -0.491 0.000) 2.061 6.097 ( 1.399 -0.330 0.000) 1.438 6.150 ( 0.203 0.453 0.000) 0.497 6.167 ( 2.336 -0.127 0.000) 2.340 6.192 ( -3.756 -0.538 0.000) 3.794 6.212 ( -1.654 -1.928 0.000) 2.540 6.405 ( 0.777 -0.725 0.000) 1.063 6.413 ( 0.195 -1.198 0.000) 1.213 6.570 ( 0.427 1.977 0.000) 2.022 6.589 ( -1.297 -0.152 0.000) 1.305 6.678 ( -0.005 2.272 0.000) 2.272 6.679 ( 0.080 2.261 0.000) 2.262 6.796 ( 0.455 -0.022 0.000) 0.455 6.804 ( -0.319 -0.772 0.000) 0.835 7.057 ( -0.676 -0.258 0.000) 0.723 7.064 ( -1.307 -0.901 0.000) 1.588 7.182 ( 3.552 3.525 0.000) 5.004 7.240 ( 1.685 0.121 0.000) 1.689 7.318 ( -3.460 2.163 0.000) 4.081 7.371 ( -4.515 -1.247 0.000) 4.684 7.486 ( 2.672 2.817 0.000) 3.882 7.594 ( -7.853 -6.566 0.000) 10.236 7.729 ( 1.012 -1.416 0.000) 1.741 7.799 ( -5.691 -7.905 0.000) 9.740 8.196 ( 5.205 5.336 0.000) 7.454 8.236 ( 0.595 -0.329 0.000) 0.680 8.291 ( 4.218 5.179 0.000) 6.680 8.425 ( -7.657 9.824 0.000) 12.456 8.453 ( 10.893 -1.603 0.000) 11.010 8.712 ( -13.459 -10.645 0.000) 17.160 14.505 ( 0.179 0.226 0.000) 0.288 14.510 ( -0.324 -0.252 0.000) 0.411 14.542 ( 0.456 0.117 0.000) 0.471 14.543 ( 0.261 -0.056 0.000) 0.267 14.723 ( 0.311 0.079 0.000) 0.321 14.729 ( 0.252 -0.444 0.000) 0.511 14.738 ( -0.545 0.033 0.000) 0.546 14.739 ( -1.080 -0.030 0.000) 1.081 14.928 ( -0.044 -0.274 0.000) 0.278 14.930 ( -0.244 -0.472 0.000) 0.531 14.966 ( 0.140 0.747 0.000) 0.760 14.967 ( 0.034 0.644 0.000) 0.645 15.080 ( 1.112 0.114 0.000) 1.118 15.089 ( 0.523 -0.772 0.000) 0.932 15.123 ( -0.347 0.535 0.000) 0.638 15.130 ( -0.833 -0.249 0.000) 0.869 18.263 ( 0.264 0.559 0.000) 0.618 18.272 ( -0.666 -0.167 0.000) 0.687 18.406 ( 0.320 -1.057 0.000) 1.105 18.410 ( -0.079 -1.289 0.000) 1.292 18.564 ( 1.041 2.695 0.000) 2.889 18.568 ( 0.560 2.816 0.000) 2.871 18.599 ( 1.792 -0.568 0.000) 1.880 18.614 ( 0.363 -1.133 0.000) 1.190 18.803 ( -0.288 -2.206 0.000) 2.224 18.816 ( -1.524 -3.256 0.000) 3.595 18.878 ( 0.347 0.153 0.000) 0.379 18.883 ( -0.130 -0.178 0.000) 0.220 18.929 ( -0.563 0.248 0.000) 0.616 18.934 ( -0.988 -0.186 0.000) 1.005 19.023 ( 0.459 3.567 0.000) 3.596 19.035 ( -0.757 3.566 0.000) 3.646 19.118 ( 0.155 -2.527 0.000) 2.532 19.129 ( -0.931 -2.629 0.000) 2.789 19.305 ( 0.569 0.783 0.000) 0.968 19.317 ( -0.707 -0.164 0.000) 0.725 19.350 ( -0.148 0.371 0.000) 0.399 19.351 ( -0.198 0.237 0.000) 0.309 19.552 ( 1.406 1.022 0.000) 1.738 19.574 ( -0.728 -0.847 0.000) 1.117 25.271 ( 0.128 -0.057 0.000) 0.140 25.275 ( -0.251 -0.426 0.000) 0.494 25.312 ( 0.258 0.329 0.000) 0.418 25.312 ( 0.212 0.346 0.000) 0.406 25.331 ( 0.258 -0.015 0.000) 0.259 25.331 ( 0.207 -0.106 0.000) 0.232 25.342 ( 0.431 0.139 0.000) 0.452 25.346 ( 0.053 -0.213 0.000) 0.220 26.450 ( 1.494 -1.156 0.000) 1.889 26.475 ( -0.866 -3.472 0.000) 3.578 26.620 ( 2.207 2.702 0.000) 3.489 26.656 ( -1.239 -0.338 0.000) 1.284 26.821 ( 6.070 4.775 0.000) 7.723 26.874 ( 1.604 1.065 0.000) 1.925 27.016 ( 3.048 5.443 0.000) 6.239 27.071 ( -2.331 2.853 0.000) 3.684 27.131 ( 0.998 -1.273 0.000) 1.618 27.147 ( -1.100 -0.689 0.000) 1.298 27.206 ( 1.567 -5.727 0.000) 5.938 27.227 ( -1.704 -2.424 0.000) 2.963 27.287 ( 1.038 -1.755 0.000) 2.039 27.337 ( -3.161 -4.651 0.000) 5.624 27.443 ( 1.917 2.607 0.000) 3.236 27.473 ( -1.111 -0.053 0.000) 1.112 27.524 ( -0.953 1.442 0.000) 1.729 27.525 ( -1.314 1.839 0.000) 2.260 27.972 ( 0.647 -1.369 0.000) 1.514 28.007 ( -2.555 -4.428 0.000) 5.112 28.273 ( 2.028 9.293 0.000) 9.511 28.344 ( -3.154 9.923 0.000) 10.412 28.455 ( 1.201 -6.421 0.000) 6.533 28.553 ( -6.626 -8.237 0.000) 10.571 ======================= Grid point 21 (9/32) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 0.000 0.000 28.691) 28.691 0.637 ( 0.000 0.000 30.304) 30.304 0.896 ( 0.000 0.000 10.650) 10.650 1.210 ( 0.000 0.000 57.627) 57.627 1.482 ( 0.000 0.000 3.582) 3.582 1.710 ( 0.000 0.000 7.515) 7.515 1.732 ( 0.000 0.000 3.245) 3.245 1.910 ( 0.000 0.000 3.970) 3.970 1.994 ( 0.000 0.000 5.071) 5.071 2.123 ( 0.000 0.000 -0.084) 0.084 2.140 ( 0.000 0.000 2.026) 2.026 2.275 ( 0.000 0.000 5.760) 5.760 2.445 ( 0.000 0.000 -1.826) 1.826 2.469 ( 0.000 0.000 -1.743) 1.743 2.500 ( 0.000 0.000 1.036) 1.036 2.529 ( 0.000 0.000 2.914) 2.914 2.549 ( 0.000 0.000 8.889) 8.889 2.581 ( 0.000 0.000 7.327) 7.327 2.656 ( 0.000 0.000 -5.228) 5.228 2.683 ( 0.000 0.000 2.954) 2.954 2.756 ( 0.000 0.000 1.194) 1.194 2.765 ( 0.000 0.000 7.562) 7.562 2.916 ( 0.000 0.000 -1.499) 1.499 3.005 ( 0.000 0.000 6.469) 6.469 3.022 ( 0.000 0.000 5.075) 5.075 3.039 ( 0.000 0.000 3.174) 3.174 3.195 ( 0.000 0.000 1.217) 1.217 3.271 ( 0.000 0.000 3.577) 3.577 3.281 ( 0.000 0.000 1.983) 1.983 3.296 ( 0.000 0.000 -2.471) 2.471 3.299 ( 0.000 0.000 -0.247) 0.247 3.313 ( 0.000 0.000 -1.611) 1.611 3.559 ( 0.000 0.000 2.619) 2.619 3.597 ( 0.000 0.000 9.427) 9.427 3.628 ( 0.000 0.000 -2.568) 2.568 3.650 ( 0.000 0.000 -3.673) 3.673 3.751 ( 0.000 0.000 4.835) 4.835 3.831 ( 0.000 0.000 -1.113) 1.113 3.834 ( 0.000 0.000 2.135) 2.135 3.876 ( 0.000 0.000 -4.381) 4.381 3.949 ( 0.000 0.000 -2.220) 2.220 3.956 ( 0.000 0.000 2.148) 2.148 3.999 ( 0.000 0.000 -2.786) 2.786 4.018 ( 0.000 0.000 2.049) 2.049 4.120 ( 0.000 0.000 1.397) 1.397 4.138 ( 0.000 0.000 -3.729) 3.729 4.249 ( 0.000 0.000 3.650) 3.650 4.262 ( 0.000 0.000 5.530) 5.530 4.302 ( 0.000 0.000 -4.051) 4.051 4.304 ( 0.000 0.000 0.051) 0.051 4.312 ( 0.000 0.000 4.543) 4.543 4.429 ( 0.000 0.000 2.179) 2.179 4.505 ( 0.000 0.000 6.393) 6.393 4.539 ( 0.000 0.000 4.992) 4.992 4.564 ( 0.000 0.000 -5.146) 5.146 4.588 ( 0.000 0.000 -3.494) 3.494 4.597 ( 0.000 0.000 -1.710) 1.710 4.722 ( 0.000 0.000 -3.801) 3.801 4.725 ( 0.000 0.000 -0.028) 0.028 4.761 ( 0.000 0.000 4.823) 4.823 4.780 ( 0.000 0.000 3.800) 3.800 4.796 ( 0.000 0.000 1.513) 1.513 4.860 ( 0.000 0.000 -3.620) 3.620 4.879 ( 0.000 0.000 -3.898) 3.898 4.899 ( 0.000 0.000 -0.664) 0.664 4.949 ( 0.000 0.000 1.737) 1.737 4.981 ( 0.000 0.000 -3.823) 3.823 5.064 ( 0.000 0.000 -2.236) 2.236 5.121 ( 0.000 0.000 -4.361) 4.361 5.130 ( 0.000 0.000 -2.657) 2.657 5.177 ( 0.000 0.000 3.960) 3.960 5.247 ( 0.000 0.000 1.993) 1.993 5.259 ( 0.000 0.000 0.922) 0.922 5.308 ( 0.000 0.000 1.922) 1.922 5.330 ( 0.000 0.000 0.998) 0.998 5.364 ( 0.000 0.000 3.233) 3.233 5.456 ( 0.000 0.000 -1.442) 1.442 5.515 ( 0.000 0.000 -6.675) 6.675 5.527 ( 0.000 0.000 -1.074) 1.074 5.594 ( 0.000 0.000 -1.910) 1.910 5.658 ( 0.000 0.000 -2.559) 2.559 5.695 ( 0.000 0.000 1.011) 1.011 5.710 ( 0.000 0.000 0.989) 0.989 5.737 ( 0.000 0.000 1.062) 1.062 5.814 ( 0.000 0.000 1.103) 1.103 5.815 ( 0.000 0.000 -1.536) 1.536 5.821 ( 0.000 0.000 5.269) 5.269 5.954 ( 0.000 0.000 3.128) 3.128 5.957 ( 0.000 0.000 5.320) 5.320 6.024 ( 0.000 0.000 1.878) 1.878 6.040 ( 0.000 0.000 -0.894) 0.894 6.060 ( 0.000 0.000 -15.605) 15.605 6.076 ( 0.000 0.000 1.045) 1.045 6.208 ( 0.000 0.000 -4.041) 4.041 6.285 ( 0.000 0.000 -5.479) 5.479 6.309 ( 0.000 0.000 -1.180) 1.180 6.370 ( 0.000 0.000 -0.590) 0.590 6.508 ( 0.000 0.000 -5.913) 5.913 6.544 ( 0.000 0.000 0.436) 0.436 6.656 ( 0.000 0.000 -3.077) 3.077 6.743 ( 0.000 0.000 0.009) 0.009 6.786 ( 0.000 0.000 0.944) 0.944 6.802 ( 0.000 0.000 1.737) 1.737 7.068 ( 0.000 0.000 -8.156) 8.156 7.179 ( 0.000 0.000 1.104) 1.104 7.240 ( 0.000 0.000 9.876) 9.876 7.261 ( 0.000 0.000 -1.559) 1.559 7.367 ( 0.000 0.000 4.929) 4.929 7.377 ( 0.000 0.000 1.539) 1.539 7.529 ( 0.000 0.000 -1.758) 1.758 7.570 ( 0.000 0.000 4.349) 4.349 7.766 ( 0.000 0.000 -1.933) 1.933 7.869 ( 0.000 0.000 -2.655) 2.655 7.941 ( 0.000 0.000 2.692) 2.692 8.006 ( 0.000 0.000 2.753) 2.753 8.063 ( 0.000 0.000 0.547) 0.547 8.088 ( 0.000 0.000 -0.965) 0.965 8.627 ( 0.000 0.000 -4.577) 4.577 8.698 ( 0.000 0.000 -5.719) 5.719 9.009 ( 0.000 0.000 -7.959) 7.959 14.483 ( 0.000 0.000 1.092) 1.092 14.504 ( 0.000 0.000 1.141) 1.141 14.522 ( 0.000 0.000 0.741) 0.741 14.552 ( 0.000 0.000 0.693) 0.693 14.708 ( 0.000 0.000 -0.732) 0.732 14.739 ( 0.000 0.000 -0.955) 0.955 14.772 ( 0.000 0.000 -1.311) 1.311 14.801 ( 0.000 0.000 -1.430) 1.430 14.935 ( 0.000 0.000 1.115) 1.115 14.939 ( 0.000 0.000 1.214) 1.214 14.996 ( 0.000 0.000 0.262) 0.262 14.997 ( 0.000 0.000 0.657) 0.657 15.008 ( 0.000 0.000 0.768) 0.768 15.016 ( 0.000 0.000 0.185) 0.185 15.137 ( 0.000 0.000 -1.007) 1.007 15.157 ( 0.000 0.000 -0.838) 0.838 18.313 ( 0.000 0.000 1.942) 1.942 18.355 ( 0.000 0.000 -0.650) 0.650 18.412 ( 0.000 0.000 -1.473) 1.473 18.433 ( 0.000 0.000 1.001) 1.001 18.459 ( 0.000 0.000 -2.046) 2.046 18.462 ( 0.000 0.000 1.162) 1.162 18.469 ( 0.000 0.000 -0.107) 0.107 18.553 ( 0.000 0.000 -1.156) 1.156 18.823 ( 0.000 0.000 -1.471) 1.471 18.836 ( 0.000 0.000 -4.558) 4.558 18.863 ( 0.000 0.000 -2.673) 2.673 18.891 ( 0.000 0.000 -5.841) 5.841 18.988 ( 0.000 0.000 1.624) 1.624 18.990 ( 0.000 0.000 -0.772) 0.772 18.998 ( 0.000 0.000 0.599) 0.599 19.064 ( 0.000 0.000 1.037) 1.037 19.199 ( 0.000 0.000 0.418) 0.418 19.240 ( 0.000 0.000 -0.225) 0.225 19.253 ( 0.000 0.000 0.547) 0.547 19.332 ( 0.000 0.000 -1.674) 1.674 19.369 ( 0.000 0.000 -0.239) 0.239 19.380 ( 0.000 0.000 -0.142) 0.142 19.382 ( 0.000 0.000 1.095) 1.095 19.587 ( 0.000 0.000 -1.339) 1.339 25.278 ( 0.000 0.000 0.549) 0.549 25.295 ( 0.000 0.000 0.424) 0.424 25.298 ( 0.000 0.000 -0.023) 0.023 25.311 ( 0.000 0.000 -0.335) 0.335 25.311 ( 0.000 0.000 0.998) 0.998 25.320 ( 0.000 0.000 0.873) 0.873 25.321 ( 0.000 0.000 1.007) 1.007 25.342 ( 0.000 0.000 0.777) 0.777 26.314 ( 0.000 0.000 1.032) 1.032 26.452 ( 0.000 0.000 -1.103) 1.103 26.472 ( 0.000 0.000 -0.112) 0.112 26.538 ( 0.000 0.000 -0.981) 0.981 26.615 ( 0.000 0.000 2.922) 2.922 26.782 ( 0.000 0.000 -0.352) 0.352 26.923 ( 0.000 0.000 6.590) 6.590 27.007 ( 0.000 0.000 -6.939) 6.939 27.042 ( 0.000 0.000 -7.237) 7.237 27.085 ( 0.000 0.000 -5.373) 5.373 27.149 ( 0.000 0.000 -8.844) 8.844 27.316 ( 0.000 0.000 3.912) 3.912 27.316 ( 0.000 0.000 6.602) 6.602 27.326 ( 0.000 0.000 -3.244) 3.244 27.550 ( 0.000 0.000 4.506) 4.506 27.607 ( 0.000 0.000 14.173) 14.173 27.693 ( 0.000 0.000 11.244) 11.244 27.739 ( 0.000 0.000 9.442) 9.442 28.031 ( 0.000 0.000 2.377) 2.377 28.073 ( 0.000 0.000 -6.311) 6.311 28.217 ( 0.000 0.000 0.032) 0.032 28.338 ( 0.000 0.000 4.098) 4.098 28.798 ( 0.000 0.000 -5.976) 5.976 28.836 ( 0.000 0.000 -2.834) 2.834 ======================= Grid point 22 (10/32) ======================= q-point: ( 0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 5.942 0.000 22.853) 23.613 0.879 ( 19.005 0.000 19.593) 27.296 1.040 ( 14.321 0.000 8.286) 16.545 1.504 ( 26.107 0.000 40.688) 48.344 1.557 ( 7.759 0.000 2.635) 8.195 1.757 ( 2.910 0.000 4.076) 5.008 1.766 ( 1.328 0.000 4.139) 4.347 1.934 ( -2.050 0.000 5.444) 5.817 1.956 ( 4.008 0.000 0.910) 4.110 2.102 ( -2.179 0.000 5.987) 6.371 2.132 ( -10.628 0.000 3.527) 11.198 2.213 ( 4.360 0.000 -0.714) 4.418 2.282 ( -9.346 0.000 4.870) 10.538 2.467 ( -3.933 0.000 -1.167) 4.102 2.479 ( 0.164 0.000 -3.468) 3.472 2.593 ( -0.461 0.000 5.931) 5.949 2.600 ( 1.405 0.000 8.005) 8.128 2.631 ( 4.105 0.000 -1.970) 4.554 2.658 ( -0.948 0.000 1.267) 1.582 2.679 ( -2.271 0.000 3.842) 4.464 2.738 ( 1.224 0.000 0.358) 1.275 2.790 ( -3.016 0.000 7.781) 8.345 2.861 ( 5.322 0.000 1.036) 5.422 2.888 ( -7.855 0.000 2.293) 8.183 2.988 ( 1.433 0.000 -0.546) 1.533 3.113 ( -9.792 0.000 0.116) 9.792 3.161 ( 5.794 0.000 0.508) 5.816 3.183 ( -3.469 0.000 -2.310) 4.168 3.252 ( 2.614 0.000 0.146) 2.618 3.354 ( -2.458 0.000 -5.392) 5.926 3.390 ( 3.538 0.000 -0.206) 3.544 3.414 ( 3.037 0.000 4.185) 5.171 3.477 ( 1.648 0.000 1.007) 1.931 3.574 ( -1.533 0.000 4.551) 4.803 3.687 ( -3.717 0.000 -3.439) 5.064 3.747 ( 3.740 0.000 1.207) 3.930 3.761 ( 1.298 0.000 6.378) 6.509 3.778 ( 4.043 0.000 7.188) 8.246 3.826 ( -10.142 0.000 1.386) 10.237 3.867 ( 3.380 0.000 0.571) 3.428 3.913 ( 4.250 0.000 -9.076) 10.022 3.945 ( 0.823 0.000 1.316) 1.552 4.004 ( 4.330 0.000 4.608) 6.323 4.030 ( -1.223 0.000 1.167) 1.690 4.107 ( 0.036 0.000 -2.221) 2.221 4.203 ( 3.927 0.000 -1.754) 4.301 4.250 ( -2.754 0.000 4.146) 4.977 4.259 ( -3.381 0.000 -1.221) 3.595 4.306 ( -0.435 0.000 1.203) 1.279 4.336 ( 0.142 0.000 2.593) 2.597 4.346 ( 4.974 0.000 3.557) 6.115 4.386 ( 5.195 0.000 5.273) 7.402 4.472 ( -1.291 0.000 4.970) 5.135 4.542 ( -3.110 0.000 -1.680) 3.535 4.584 ( 2.541 0.000 -0.721) 2.641 4.643 ( -4.583 0.000 -0.592) 4.621 4.694 ( 10.176 0.000 -6.584) 12.120 4.745 ( -1.929 0.000 -1.730) 2.591 4.775 ( 2.384 0.000 -0.050) 2.385 4.779 ( 2.762 0.000 0.641) 2.836 4.809 ( -1.074 0.000 -2.062) 2.325 4.840 ( 8.199 0.000 -5.858) 10.077 4.856 ( 0.071 0.000 -2.618) 2.619 4.888 ( 1.844 0.000 -3.293) 3.774 4.939 ( 1.359 0.000 -0.239) 1.380 4.943 ( 2.706 0.000 -0.607) 2.773 5.004 ( 2.134 0.000 0.269) 2.151 5.008 ( -2.024 0.000 -3.988) 4.473 5.150 ( 1.697 0.000 -3.099) 3.533 5.182 ( 0.783 0.000 4.876) 4.938 5.187 ( -4.615 0.000 1.369) 4.814 5.227 ( -2.071 0.000 0.094) 2.073 5.228 ( 5.172 0.000 -5.443) 7.508 5.328 ( -0.234 0.000 -0.565) 0.611 5.348 ( 2.339 0.000 0.402) 2.373 5.390 ( 1.059 0.000 0.802) 1.328 5.504 ( -1.334 0.000 1.606) 2.088 5.505 ( 4.430 0.000 -1.760) 4.767 5.542 ( 2.448 0.000 -3.914) 4.617 5.610 ( -1.276 0.000 0.397) 1.336 5.621 ( 1.634 0.000 2.281) 2.806 5.672 ( -1.231 0.000 2.252) 2.567 5.715 ( 2.801 0.000 -2.090) 3.494 5.779 ( 1.164 0.000 1.538) 1.929 5.813 ( 0.064 0.000 2.413) 2.414 5.855 ( -0.344 0.000 -0.583) 0.677 5.902 ( 5.182 0.000 -0.052) 5.182 5.949 ( -1.340 0.000 3.018) 3.302 5.953 ( 2.435 0.000 2.566) 3.537 6.029 ( -1.957 0.000 -0.568) 2.038 6.043 ( -1.920 0.000 -5.017) 5.372 6.080 ( -2.933 0.000 -5.918) 6.605 6.109 ( 5.495 0.000 -2.998) 6.260 6.128 ( -0.175 0.000 -2.751) 2.757 6.263 ( -2.508 0.000 -3.751) 4.512 6.343 ( -2.623 0.000 2.350) 3.522 6.371 ( 2.404 0.000 -3.316) 4.096 6.475 ( -2.805 0.000 1.344) 3.110 6.476 ( -2.545 0.000 -2.124) 3.315 6.647 ( -1.052 0.000 -2.866) 3.053 6.695 ( -2.972 0.000 -1.026) 3.144 6.779 ( -0.521 0.000 2.203) 2.264 6.813 ( 1.162 0.000 0.248) 1.188 7.043 ( -4.159 0.000 -0.544) 4.195 7.153 ( -1.987 0.000 1.155) 2.298 7.160 ( -5.218 0.000 -1.745) 5.502 7.233 ( -1.011 0.000 6.588) 6.665 7.302 ( -7.119 0.000 4.238) 8.285 7.453 ( -7.431 0.000 8.928) 11.616 7.500 ( -2.964 0.000 -0.541) 3.013 7.538 ( -3.197 0.000 3.528) 4.761 7.726 ( 1.941 0.000 6.476) 6.761 7.791 ( -5.968 0.000 0.278) 5.974 7.830 ( 4.692 0.000 -2.126) 5.151 7.966 ( 5.037 0.000 -0.433) 5.056 8.113 ( 6.070 0.000 1.480) 6.248 8.120 ( -1.390 0.000 1.705) 2.200 8.528 ( -9.487 0.000 -4.025) 10.306 8.592 ( -9.180 0.000 -5.757) 10.836 9.115 ( 0.146 0.000 -15.570) 15.571 14.493 ( 0.918 0.000 0.724) 1.169 14.509 ( 0.137 0.000 0.696) 0.710 14.534 ( 1.107 0.000 1.239) 1.662 14.554 ( -0.007 0.000 1.311) 1.311 14.704 ( 0.098 0.000 -1.514) 1.517 14.748 ( -2.015 0.000 -1.739) 2.661 14.750 ( 0.245 0.000 -0.106) 0.267 14.797 ( -0.657 0.000 -0.803) 1.037 14.938 ( 0.166 0.000 0.739) 0.757 14.938 ( -0.063 0.000 0.989) 0.991 14.978 ( -0.940 0.000 0.365) 1.008 14.978 ( -0.980 0.000 0.619) 1.159 15.032 ( 1.490 0.000 0.688) 1.641 15.044 ( 1.902 0.000 0.307) 1.927 15.134 ( -0.394 0.000 -0.840) 0.928 15.154 ( -0.337 0.000 -0.734) 0.808 18.274 ( -1.580 0.000 2.431) 2.900 18.359 ( -1.127 0.000 1.182) 1.633 18.411 ( 0.035 0.000 -1.427) 1.428 18.433 ( 0.018 0.000 0.922) 0.922 18.450 ( 1.005 0.000 0.098) 1.010 18.472 ( 0.786 0.000 -1.027) 1.294 18.495 ( 2.285 0.000 -0.504) 2.340 18.564 ( 1.093 0.000 -1.136) 1.576 18.819 ( -1.311 0.000 -4.464) 4.652 18.844 ( -0.117 0.000 -2.741) 2.743 18.887 ( -0.593 0.000 -5.409) 5.442 18.890 ( 2.529 0.000 -4.140) 4.852 18.969 ( -1.810 0.000 0.044) 1.811 18.978 ( -0.973 0.000 1.586) 1.861 18.994 ( -0.462 0.000 0.300) 0.551 19.048 ( -1.562 0.000 1.134) 1.930 19.170 ( -1.792 0.000 1.076) 2.090 19.221 ( -1.538 0.000 0.030) 1.538 19.257 ( 0.395 0.000 0.215) 0.449 19.323 ( -0.834 0.000 -1.737) 1.927 19.361 ( -0.412 0.000 0.150) 0.439 19.387 ( 0.219 0.000 1.264) 1.283 19.409 ( 2.696 0.000 -0.283) 2.711 19.590 ( 0.223 0.000 -1.219) 1.239 25.267 ( -0.716 0.000 0.062) 0.719 25.285 ( -0.725 0.000 -0.204) 0.753 25.294 ( -0.312 0.000 -0.329) 0.453 25.296 ( -0.671 0.000 -0.062) 0.674 25.327 ( 1.227 0.000 1.429) 1.884 25.333 ( 0.989 0.000 1.436) 1.744 25.335 ( 0.985 0.000 1.471) 1.770 25.351 ( 0.834 0.000 1.216) 1.474 26.350 ( 2.929 0.000 0.399) 2.956 26.459 ( 1.208 0.000 -0.535) 1.321 26.516 ( 3.701 0.000 -0.982) 3.829 26.541 ( 1.132 0.000 0.723) 1.344 26.652 ( 3.211 0.000 3.254) 4.572 26.820 ( 3.295 0.000 1.314) 3.548 26.901 ( -1.456 0.000 5.251) 5.449 27.039 ( 0.684 0.000 -6.513) 6.549 27.054 ( 3.106 0.000 -6.310) 7.033 27.086 ( -0.011 0.000 -3.719) 3.719 27.139 ( -0.788 0.000 -7.042) 7.086 27.268 ( -2.066 0.000 0.613) 2.155 27.315 ( -0.021 0.000 2.267) 2.267 27.378 ( 2.275 0.000 1.541) 2.748 27.526 ( -1.919 0.000 1.604) 2.502 27.577 ( -2.765 0.000 13.393) 13.676 27.684 ( -1.060 0.000 10.675) 10.727 27.726 ( -1.234 0.000 8.998) 9.082 28.022 ( -3.495 0.000 -4.981) 6.085 28.081 ( 3.891 0.000 1.059) 4.032 28.199 ( -1.692 0.000 0.767) 1.858 28.312 ( -2.360 0.000 4.814) 5.361 28.722 ( -6.307 0.000 -4.553) 7.778 28.841 ( -2.576 0.000 -6.428) 6.925 ======================= Grid point 23 (11/32) ======================= q-point: ( 0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 8.407 0.000 13.443) 15.855 1.279 ( 20.962 0.000 7.286) 22.192 1.363 ( 16.426 0.000 1.997) 16.547 1.634 ( -14.332 0.000 2.780) 14.599 1.756 ( -0.854 0.000 -2.070) 2.239 1.759 ( 10.659 0.000 1.180) 10.724 1.886 ( -1.065 0.000 4.145) 4.280 2.004 ( -4.228 0.000 -0.090) 4.229 2.019 ( 12.790 0.000 14.303) 19.188 2.044 ( 5.443 0.000 -0.448) 5.461 2.148 ( 8.518 0.000 19.706) 21.468 2.181 ( 0.721 0.000 6.217) 6.259 2.291 ( 4.280 0.000 -0.588) 4.320 2.398 ( -1.917 0.000 -3.208) 3.737 2.471 ( -1.008 0.000 -0.800) 1.286 2.518 ( -1.845 0.000 3.319) 3.797 2.578 ( -3.322 0.000 7.227) 7.954 2.598 ( -3.438 0.000 2.537) 4.272 2.641 ( -1.109 0.000 3.206) 3.393 2.655 ( -1.787 0.000 5.720) 5.993 2.689 ( -4.673 0.000 -3.412) 5.786 2.798 ( -2.810 0.000 3.550) 4.527 2.872 ( -0.247 0.000 1.326) 1.348 2.950 ( 2.655 0.000 1.052) 2.856 2.988 ( 6.917 0.000 1.144) 7.011 3.049 ( 2.198 0.000 3.924) 4.497 3.132 ( -1.399 0.000 -3.978) 4.217 3.242 ( 2.494 0.000 2.236) 3.349 3.249 ( -2.406 0.000 -0.823) 2.543 3.289 ( -0.938 0.000 -4.944) 5.033 3.466 ( -6.519 0.000 0.179) 6.522 3.468 ( 1.821 0.000 -0.476) 1.882 3.471 ( 3.127 0.000 -0.480) 3.164 3.524 ( 1.555 0.000 -0.107) 1.559 3.648 ( -1.882 0.000 -3.701) 4.152 3.654 ( -6.549 0.000 4.084) 7.718 3.697 ( -0.474 0.000 0.914) 1.030 3.779 ( -1.201 0.000 -0.724) 1.402 3.864 ( 2.339 0.000 -2.370) 3.330 3.931 ( 0.335 0.000 4.748) 4.760 3.934 ( -5.585 0.000 5.606) 7.913 3.965 ( 0.330 0.000 -4.254) 4.267 4.077 ( -2.028 0.000 2.417) 3.155 4.102 ( 7.787 0.000 2.164) 8.082 4.120 ( -3.453 0.000 3.998) 5.283 4.194 ( 4.299 0.000 3.874) 5.787 4.263 ( 11.472 0.000 9.916) 15.164 4.266 ( 2.129 0.000 1.135) 2.412 4.329 ( 0.742 0.000 0.828) 1.112 4.399 ( 5.031 0.000 -0.548) 5.061 4.419 ( 2.869 0.000 -4.567) 5.393 4.477 ( 1.607 0.000 2.811) 3.238 4.478 ( 3.171 0.000 3.961) 5.074 4.538 ( 2.575 0.000 1.836) 3.163 4.574 ( -1.691 0.000 0.433) 1.746 4.653 ( 3.851 0.000 0.832) 3.940 4.718 ( 0.146 0.000 -4.601) 4.603 4.743 ( -3.537 0.000 -5.886) 6.867 4.758 ( -3.169 0.000 -2.698) 4.162 4.811 ( 1.964 0.000 1.062) 2.232 4.836 ( 4.106 0.000 -2.934) 5.047 4.891 ( -0.072 0.000 -2.894) 2.895 4.938 ( 1.456 0.000 -4.307) 4.547 4.944 ( 3.428 0.000 -1.755) 3.851 4.984 ( 1.130 0.000 0.923) 1.459 4.994 ( 2.804 0.000 -2.486) 3.747 5.002 ( 1.890 0.000 -5.774) 6.075 5.025 ( -0.454 0.000 2.263) 2.308 5.129 ( 1.011 0.000 -2.022) 2.261 5.173 ( -0.850 0.000 -3.215) 3.325 5.202 ( 1.675 0.000 -0.536) 1.759 5.225 ( 2.252 0.000 7.304) 7.643 5.276 ( -5.262 0.000 -0.199) 5.266 5.312 ( 3.874 0.000 -2.511) 4.617 5.361 ( -1.035 0.000 0.786) 1.299 5.378 ( -0.834 0.000 -1.519) 1.734 5.492 ( -2.492 0.000 -0.344) 2.515 5.546 ( -0.211 0.000 -0.222) 0.307 5.562 ( -2.265 0.000 0.281) 2.282 5.635 ( 0.698 0.000 -1.678) 1.818 5.666 ( 0.889 0.000 3.426) 3.540 5.688 ( 5.435 0.000 2.766) 6.098 5.735 ( -6.021 0.000 0.408) 6.035 5.782 ( 2.916 0.000 -0.041) 2.917 5.816 ( 3.017 0.000 0.563) 3.069 5.853 ( -6.846 0.000 -1.493) 7.007 5.873 ( 2.023 0.000 -0.554) 2.097 5.890 ( -6.975 0.000 4.162) 8.122 5.947 ( -0.845 0.000 -3.261) 3.369 6.010 ( -0.642 0.000 2.959) 3.028 6.012 ( 1.530 0.000 -0.302) 1.560 6.080 ( 2.395 0.000 -1.430) 2.789 6.160 ( 0.188 0.000 1.422) 1.434 6.181 ( 3.431 0.000 1.565) 3.771 6.240 ( 0.739 0.000 -2.830) 2.925 6.355 ( -2.730 0.000 -3.396) 4.358 6.359 ( 4.008 0.000 3.050) 5.036 6.459 ( 0.592 0.000 1.689) 1.790 6.483 ( 1.721 0.000 0.403) 1.768 6.612 ( -2.499 0.000 -2.512) 3.544 6.649 ( -1.549 0.000 -0.617) 1.667 6.772 ( 0.078 0.000 0.846) 0.849 6.840 ( 1.052 0.000 1.208) 1.602 6.880 ( -10.291 0.000 11.111) 15.145 7.084 ( -2.777 0.000 -3.635) 4.574 7.121 ( -1.004 0.000 -0.410) 1.085 7.142 ( -5.954 0.000 4.911) 7.717 7.207 ( -0.948 0.000 1.474) 1.753 7.363 ( 0.188 0.000 -0.628) 0.656 7.405 ( -6.446 0.000 2.014) 6.754 7.462 ( -4.149 0.000 0.468) 4.175 7.721 ( -0.551 0.000 -0.219) 0.593 7.845 ( -1.551 0.000 -0.015) 1.551 7.937 ( 5.875 0.000 -3.125) 6.655 8.064 ( 2.614 0.000 -1.673) 3.104 8.129 ( 4.969 0.000 -0.581) 5.003 8.204 ( 2.652 0.000 -0.315) 2.671 8.305 ( -10.454 0.000 -1.973) 10.638 8.406 ( -7.051 0.000 -4.432) 8.329 8.995 ( -10.625 0.000 -11.522) 15.673 14.511 ( 0.179 0.000 0.988) 1.004 14.516 ( 1.312 0.000 0.330) 1.353 14.548 ( -0.586 0.000 1.819) 1.911 14.558 ( 1.093 0.000 1.997) 2.276 14.711 ( -1.361 0.000 -2.026) 2.441 14.712 ( 0.634 0.000 -1.552) 1.677 14.747 ( -0.377 0.000 0.300) 0.482 14.774 ( -1.622 0.000 -0.251) 1.641 14.938 ( 0.095 0.000 0.587) 0.595 14.940 ( 0.129 0.000 0.114) 0.172 14.962 ( -0.678 0.000 0.332) 0.755 14.964 ( -0.518 0.000 0.681) 0.855 15.060 ( 1.325 0.000 0.662) 1.481 15.081 ( 1.750 0.000 0.238) 1.766 15.122 ( -0.731 0.000 -0.423) 0.844 15.145 ( -0.559 0.000 -0.464) 0.727 18.263 ( 0.148 0.000 1.776) 1.783 18.328 ( -1.739 0.000 2.091) 2.719 18.416 ( 0.413 0.000 -1.273) 1.338 18.433 ( -0.047 0.000 0.495) 0.497 18.482 ( 1.757 0.000 -0.576) 1.849 18.492 ( 1.114 0.000 -1.559) 1.917 18.546 ( 2.632 0.000 -1.058) 2.836 18.590 ( 1.339 0.000 -1.207) 1.803 18.798 ( -0.613 0.000 -4.119) 4.165 18.839 ( -0.036 0.000 -2.415) 2.416 18.864 ( -1.629 0.000 -4.688) 4.963 18.916 ( -0.925 0.000 -3.529) 3.648 18.937 ( -0.149 0.000 0.163) 0.221 18.957 ( -0.990 0.000 1.609) 1.889 18.982 ( -0.721 0.000 -0.049) 0.722 19.008 ( -2.295 0.000 1.350) 2.662 19.146 ( -0.652 0.000 0.240) 0.695 19.189 ( -1.608 0.000 0.106) 1.612 19.264 ( 0.283 0.000 -0.753) 0.804 19.303 ( -1.114 0.000 -1.904) 2.206 19.359 ( 0.237 0.000 1.050) 1.076 19.387 ( -0.171 0.000 1.784) 1.792 19.472 ( 3.374 0.000 -0.515) 3.413 19.590 ( -0.280 0.000 -1.016) 1.054 25.257 ( -0.295 0.000 -0.596) 0.666 25.272 ( -0.604 0.000 -0.871) 1.060 25.289 ( -0.156 0.000 -0.648) 0.666 25.289 ( -0.164 0.000 -0.788) 0.805 25.350 ( 0.976 0.000 1.823) 2.068 25.352 ( 0.907 0.000 2.107) 2.294 25.356 ( 1.048 0.000 1.937) 2.202 25.369 ( 0.802 0.000 1.712) 1.891 26.417 ( 3.855 0.000 0.377) 3.874 26.500 ( 2.919 0.000 -0.303) 2.935 26.571 ( 1.066 0.000 0.669) 1.259 26.598 ( 3.972 0.000 -2.247) 4.563 26.706 ( 1.844 0.000 4.068) 4.466 26.883 ( -0.537 0.000 4.070) 4.106 26.902 ( 4.696 0.000 1.983) 5.098 27.046 ( 1.086 0.000 -5.688) 5.791 27.090 ( 0.061 0.000 -1.094) 1.096 27.126 ( 0.583 0.000 -2.543) 2.609 27.139 ( 4.869 0.000 -4.795) 6.833 27.238 ( -1.325 0.000 -0.371) 1.376 27.327 ( 1.531 0.000 -0.845) 1.749 27.393 ( -1.220 0.000 0.016) 1.220 27.484 ( -2.480 0.000 -2.196) 3.313 27.522 ( -2.005 0.000 11.518) 11.692 27.646 ( -2.889 0.000 8.894) 9.351 27.658 ( -6.589 0.000 4.107) 7.764 27.970 ( 0.140 0.000 -0.975) 0.985 28.166 ( -1.178 0.000 3.069) 3.287 28.177 ( 4.494 0.000 -0.479) 4.520 28.259 ( -2.876 0.000 5.749) 6.428 28.569 ( -8.165 0.000 -2.645) 8.583 28.742 ( -6.731 0.000 -5.366) 8.608 ======================= Grid point 24 (12/32) ======================= q-point: ( 0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 13.341 0.000 6.558) 14.865 1.317 ( -16.477 0.000 3.143) 16.774 1.607 ( 7.788 0.000 -8.533) 11.553 1.621 ( 7.559 0.000 -5.269) 9.214 1.790 ( 8.438 0.000 4.529) 9.577 1.876 ( 2.324 0.000 3.502) 4.203 1.887 ( 2.555 0.000 -2.271) 3.418 1.936 ( -2.576 0.000 -0.311) 2.594 2.053 ( -4.956 0.000 4.143) 6.460 2.114 ( -10.220 0.000 7.724) 12.811 2.175 ( 6.911 0.000 -0.463) 6.926 2.234 ( 2.010 0.000 1.289) 2.388 2.399 ( 1.625 0.000 -0.667) 1.757 2.426 ( 7.925 0.000 9.620) 12.464 2.480 ( -6.011 0.000 2.337) 6.449 2.501 ( 2.654 0.000 5.616) 6.212 2.544 ( 0.678 0.000 5.655) 5.696 2.589 ( -3.251 0.000 9.195) 9.753 2.607 ( -0.402 0.000 0.688) 0.796 2.630 ( 3.431 0.000 -0.166) 3.435 2.640 ( -1.993 0.000 -2.026) 2.841 2.716 ( -5.450 0.000 1.071) 5.554 2.818 ( 2.948 0.000 7.058) 7.649 2.962 ( -7.660 0.000 6.696) 10.175 3.100 ( 3.839 0.000 1.019) 3.972 3.141 ( 0.349 0.000 -3.110) 3.129 3.179 ( 9.944 0.000 -1.134) 10.008 3.225 ( 3.122 0.000 -2.769) 4.173 3.292 ( 0.224 0.000 -0.490) 0.539 3.325 ( 3.864 0.000 -1.164) 4.036 3.343 ( -6.465 0.000 -4.574) 7.920 3.409 ( -3.705 0.000 -1.940) 4.183 3.516 ( 2.648 0.000 0.977) 2.823 3.559 ( 0.768 0.000 0.193) 0.791 3.584 ( -3.740 0.000 2.433) 4.461 3.590 ( -2.593 0.000 2.688) 3.735 3.739 ( 0.516 0.000 1.218) 1.323 3.798 ( 7.620 0.000 2.140) 7.915 3.839 ( -7.482 0.000 0.175) 7.484 3.855 ( 0.674 0.000 2.327) 2.422 3.882 ( -1.874 0.000 4.747) 5.104 3.948 ( -3.792 0.000 3.363) 5.068 4.083 ( 3.473 0.000 7.957) 8.682 4.126 ( 4.940 0.000 -1.818) 5.264 4.166 ( -3.512 0.000 6.727) 7.589 4.221 ( 5.056 0.000 -2.877) 5.817 4.267 ( -6.396 0.000 -4.186) 7.644 4.337 ( -3.060 0.000 -2.099) 3.711 4.424 ( 3.265 0.000 -6.670) 7.426 4.444 ( 3.104 0.000 -1.939) 3.660 4.508 ( 3.065 0.000 6.896) 7.547 4.519 ( -4.502 0.000 -4.171) 6.138 4.565 ( 7.605 0.000 0.409) 7.616 4.565 ( 5.953 0.000 -0.951) 6.029 4.678 ( -4.978 0.000 -3.395) 6.025 4.690 ( 0.523 0.000 3.490) 3.529 4.703 ( 11.814 0.000 6.168) 13.327 4.748 ( 2.071 0.000 -4.406) 4.869 4.788 ( 4.039 0.000 -1.743) 4.399 4.811 ( 0.319 0.000 2.609) 2.629 4.828 ( -3.071 0.000 0.215) 3.079 4.899 ( 0.853 0.000 -4.281) 4.365 4.926 ( -3.441 0.000 -0.158) 3.445 4.967 ( -4.264 0.000 3.150) 5.301 5.007 ( 0.291 0.000 -5.976) 5.983 5.016 ( 2.746 0.000 0.495) 2.790 5.022 ( 2.941 0.000 0.181) 2.947 5.039 ( -1.222 0.000 -3.756) 3.950 5.137 ( -0.671 0.000 -0.477) 0.823 5.155 ( 1.386 0.000 1.264) 1.876 5.209 ( -1.355 0.000 -0.148) 1.363 5.221 ( -4.748 0.000 7.065) 8.512 5.260 ( 3.315 0.000 2.270) 4.017 5.315 ( -2.652 0.000 2.876) 3.912 5.333 ( -1.554 0.000 -3.388) 3.728 5.389 ( -3.709 0.000 -4.283) 5.666 5.420 ( 1.581 0.000 -3.173) 3.545 5.460 ( -2.136 0.000 -2.059) 2.966 5.548 ( 0.740 0.000 -0.278) 0.790 5.583 ( -3.164 0.000 -0.382) 3.187 5.679 ( 1.415 0.000 4.036) 4.277 5.741 ( -1.934 0.000 4.647) 5.033 5.772 ( -1.180 0.000 -3.347) 3.549 5.776 ( -0.510 0.000 -4.244) 4.274 5.785 ( 1.563 0.000 4.557) 4.818 5.819 ( 4.265 0.000 1.681) 4.585 5.850 ( -0.841 0.000 0.454) 0.956 5.899 ( -3.389 0.000 -1.375) 3.657 5.915 ( 1.951 0.000 1.472) 2.444 5.961 ( -3.327 0.000 2.684) 4.274 6.097 ( 4.857 0.000 0.976) 4.954 6.125 ( 1.429 0.000 0.673) 1.580 6.180 ( 2.356 0.000 1.810) 2.971 6.233 ( -2.099 0.000 0.224) 2.111 6.234 ( 2.270 0.000 6.191) 6.594 6.299 ( -3.497 0.000 4.900) 6.020 6.445 ( 4.020 0.000 4.195) 5.810 6.487 ( 2.565 0.000 -2.740) 3.754 6.496 ( -0.914 0.000 2.922) 3.062 6.551 ( -3.537 0.000 -3.110) 4.710 6.646 ( 1.562 0.000 0.915) 1.811 6.718 ( -5.856 0.000 6.314) 8.612 6.792 ( 1.969 0.000 -0.281) 1.989 6.835 ( -1.709 0.000 1.236) 2.109 7.053 ( -0.372 0.000 -2.152) 2.184 7.068 ( -2.056 0.000 0.416) 2.097 7.128 ( 2.292 0.000 -1.038) 2.516 7.195 ( -2.440 0.000 -0.841) 2.581 7.311 ( -0.333 0.000 0.173) 0.375 7.375 ( -4.647 0.000 -0.607) 4.686 7.445 ( 8.259 0.000 -2.058) 8.511 7.664 ( -12.742 0.000 -1.198) 12.798 7.772 ( 5.784 0.000 -1.060) 5.880 7.944 ( -11.033 0.000 -2.257) 11.261 8.051 ( 5.588 0.000 -2.973) 6.330 8.152 ( -4.198 0.000 -2.976) 5.146 8.228 ( 2.169 0.000 -1.112) 2.438 8.254 ( -0.081 0.000 -0.303) 0.314 8.472 ( 12.427 0.000 -4.734) 13.298 8.745 ( -14.132 0.000 -7.899) 16.190 14.518 ( 0.603 0.000 1.451) 1.571 14.533 ( -0.831 0.000 1.793) 1.976 14.543 ( 1.376 0.000 0.604) 1.503 14.564 ( -0.592 0.000 1.554) 1.663 14.706 ( 0.936 0.000 -1.322) 1.620 14.725 ( 0.688 0.000 -0.922) 1.150 14.737 ( -1.923 0.000 -0.358) 1.956 14.738 ( -0.566 0.000 -0.193) 0.598 14.942 ( 0.321 0.000 0.339) 0.467 14.945 ( 0.394 0.000 0.046) 0.397 14.950 ( -0.513 0.000 0.290) 0.590 14.955 ( -0.523 0.000 0.358) 0.634 15.084 ( 1.159 0.000 0.453) 1.244 15.105 ( -0.982 0.000 0.063) 0.984 15.111 ( 1.293 0.000 0.086) 1.296 15.131 ( -0.843 0.000 -0.155) 0.857 18.273 ( 0.875 0.000 1.799) 2.000 18.296 ( -1.419 0.000 2.071) 2.510 18.424 ( 0.393 0.000 -0.797) 0.889 18.430 ( -0.221 0.000 -0.138) 0.261 18.508 ( 0.753 0.000 -1.103) 1.336 18.510 ( 0.521 0.000 -1.590) 1.674 18.590 ( 1.712 0.000 -1.412) 2.219 18.607 ( 0.111 0.000 -1.430) 1.434 18.801 ( 0.873 0.000 -3.940) 4.036 18.829 ( -1.829 0.000 -4.229) 4.607 18.849 ( 1.059 0.000 -2.001) 2.265 18.879 ( -1.947 0.000 -1.598) 2.519 18.947 ( 0.181 0.000 1.791) 1.800 18.950 ( 0.807 0.000 -1.207) 1.452 18.966 ( -0.828 0.000 -0.645) 1.050 18.967 ( -1.733 0.000 1.597) 2.357 19.144 ( 0.408 0.000 -0.088) 0.417 19.161 ( -1.208 0.000 0.014) 1.208 19.270 ( 0.423 0.000 -1.641) 1.695 19.283 ( -0.863 0.000 -1.972) 2.153 19.369 ( 0.623 0.000 1.868) 1.969 19.380 ( -0.510 0.000 2.082) 2.143 19.533 ( 2.713 0.000 -0.696) 2.801 19.574 ( -1.454 0.000 -0.849) 1.684 25.256 ( 0.155 0.000 -1.066) 1.077 25.262 ( -0.433 0.000 -1.183) 1.260 25.287 ( -0.004 0.000 -1.045) 1.045 25.288 ( -0.030 0.000 -1.076) 1.076 25.364 ( 0.415 0.000 2.194) 2.233 25.365 ( 0.309 0.000 2.313) 2.334 25.373 ( 0.636 0.000 2.090) 2.185 25.378 ( 0.131 0.000 2.013) 2.017 26.496 ( 4.006 0.000 0.256) 4.014 26.561 ( -2.201 0.000 0.302) 2.221 26.565 ( 3.456 0.000 -0.208) 3.462 26.622 ( -1.758 0.000 -0.980) 2.012 26.763 ( 4.450 0.000 1.661) 4.750 26.848 ( -3.459 0.000 1.141) 3.642 26.986 ( 3.760 0.000 1.878) 4.203 27.053 ( -3.054 0.000 1.239) 3.296 27.104 ( 4.516 0.000 -0.998) 4.625 27.191 ( -3.499 0.000 0.047) 3.499 27.223 ( 8.405 0.000 -1.242) 8.496 27.238 ( 4.822 0.000 -2.881) 5.617 27.331 ( -4.405 0.000 -1.502) 4.654 27.363 ( -0.433 0.000 -2.070) 2.115 27.423 ( -2.407 0.000 -3.749) 4.455 27.495 ( -7.781 0.000 0.848) 7.827 27.521 ( 1.813 0.000 7.886) 8.092 27.578 ( -3.611 0.000 7.355) 8.194 28.043 ( 6.580 0.000 0.988) 6.654 28.166 ( 1.173 0.000 5.205) 5.335 28.181 ( -5.368 0.000 0.167) 5.371 28.205 ( -2.551 0.000 5.960) 6.483 28.493 ( 2.216 0.000 -2.800) 3.571 28.601 ( -7.161 0.000 -3.710) 8.065 ======================= Grid point 28 (13/32) ======================= q-point: ( 0.00 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 0.000 11.990 19.293) 22.715 0.829 ( 0.000 16.966 17.778) 24.574 0.943 ( 0.000 4.871 12.044) 12.992 1.319 ( 0.000 -23.303 8.972) 24.970 1.456 ( 0.000 0.460 7.833) 7.846 1.520 ( 0.000 24.593 40.173) 47.103 1.639 ( 0.000 -13.775 10.762) 17.481 1.958 ( 0.000 8.941 1.305) 9.036 1.979 ( 0.000 -14.788 13.182) 19.811 2.163 ( 0.000 7.597 1.701) 7.785 2.188 ( 0.000 5.017 -1.865) 5.352 2.246 ( 0.000 -12.930 -1.699) 13.041 2.435 ( 0.000 4.830 6.806) 8.346 2.476 ( 0.000 0.123 4.996) 4.998 2.535 ( 0.000 2.589 2.659) 3.711 2.540 ( 0.000 -0.018 6.000) 6.000 2.567 ( 0.000 1.999 5.374) 5.733 2.589 ( 0.000 -0.372 3.172) 3.194 2.606 ( 0.000 -2.436 4.034) 4.713 2.607 ( 0.000 -3.629 -3.443) 5.003 2.674 ( 0.000 -4.490 9.494) 10.502 2.697 ( 0.000 -5.419 2.277) 5.877 2.951 ( 0.000 2.056 -1.744) 2.696 2.989 ( 0.000 -1.874 6.387) 6.656 3.069 ( 0.000 3.773 5.879) 6.986 3.114 ( 0.000 3.500 2.258) 4.165 3.131 ( 0.000 -3.383 0.667) 3.448 3.212 ( 0.000 -4.379 -0.526) 4.410 3.278 ( 0.000 -1.310 -0.363) 1.360 3.282 ( 0.000 -0.840 -2.326) 2.473 3.341 ( 0.000 6.251 -0.036) 6.251 3.439 ( 0.000 4.964 -3.504) 6.076 3.556 ( 0.000 2.781 -3.096) 4.161 3.565 ( 0.000 -3.174 -1.836) 3.667 3.607 ( 0.000 -1.757 -3.349) 3.782 3.699 ( 0.000 -6.596 4.802) 8.159 3.771 ( 0.000 5.160 1.710) 5.436 3.850 ( 0.000 0.796 -3.725) 3.809 3.868 ( 0.000 0.602 2.421) 2.495 3.877 ( 0.000 -2.808 -2.340) 3.655 3.922 ( 0.000 1.416 -2.242) 2.652 3.944 ( 0.000 3.064 -0.134) 3.067 3.968 ( 0.000 -2.547 -1.258) 2.841 4.012 ( 0.000 -2.355 -0.657) 2.445 4.169 ( 0.000 3.916 1.329) 4.136 4.206 ( 0.000 4.743 0.764) 4.804 4.242 ( 0.000 -0.982 3.994) 4.113 4.297 ( 0.000 2.514 1.927) 3.168 4.300 ( 0.000 3.627 -2.974) 4.690 4.322 ( 0.000 0.032 5.097) 5.097 4.381 ( 0.000 -2.449 -0.748) 2.561 4.454 ( 0.000 1.365 -0.343) 1.407 4.456 ( 0.000 -6.424 3.759) 7.443 4.461 ( 0.000 -1.556 2.887) 3.279 4.513 ( 0.000 0.438 -1.976) 2.024 4.547 ( 0.000 -1.238 -2.621) 2.899 4.708 ( 0.000 6.633 -3.675) 7.583 4.716 ( 0.000 -0.543 4.109) 4.145 4.736 ( 0.000 -1.416 0.773) 1.613 4.808 ( 0.000 4.794 -3.888) 6.172 4.814 ( 0.000 -3.860 -0.943) 3.974 4.868 ( 0.000 -0.269 -3.529) 3.540 4.873 ( 0.000 2.173 -2.274) 3.146 4.908 ( 0.000 2.744 -7.868) 8.332 4.921 ( 0.000 5.916 2.255) 6.331 4.944 ( 0.000 0.304 -1.194) 1.232 5.029 ( 0.000 -2.816 -1.302) 3.102 5.032 ( 0.000 2.593 -2.732) 3.767 5.092 ( 0.000 5.019 -1.415) 5.215 5.177 ( 0.000 2.295 -0.723) 2.406 5.195 ( 0.000 -0.249 3.302) 3.311 5.258 ( 0.000 1.391 0.610) 1.519 5.292 ( 0.000 1.236 -0.097) 1.240 5.301 ( 0.000 -0.868 1.272) 1.540 5.321 ( 0.000 -0.471 0.706) 0.848 5.351 ( 0.000 -3.141 1.834) 3.637 5.426 ( 0.000 -6.521 0.439) 6.536 5.452 ( 0.000 -4.328 -2.122) 4.820 5.517 ( 0.000 5.223 0.105) 5.224 5.606 ( 0.000 -0.063 -2.387) 2.387 5.630 ( 0.000 -0.597 -1.096) 1.248 5.647 ( 0.000 -4.054 0.272) 4.063 5.735 ( 0.000 1.014 -0.316) 1.063 5.745 ( 0.000 0.200 0.483) 0.523 5.801 ( 0.000 -0.768 3.754) 3.832 5.806 ( 0.000 -0.630 0.835) 1.046 5.834 ( 0.000 1.765 0.621) 1.871 5.904 ( 0.000 -4.487 2.516) 5.144 5.942 ( 0.000 -0.306 3.161) 3.176 5.959 ( 0.000 -1.947 2.998) 3.575 6.082 ( 0.000 2.076 -12.351) 12.524 6.084 ( 0.000 2.952 -3.457) 4.546 6.161 ( 0.000 3.105 -0.744) 3.193 6.195 ( 0.000 -1.446 -4.267) 4.506 6.253 ( 0.000 -2.647 -5.312) 5.935 6.271 ( 0.000 -1.785 -3.132) 3.605 6.413 ( 0.000 2.909 -3.555) 4.594 6.457 ( 0.000 -1.541 -1.017) 1.847 6.655 ( 0.000 3.334 -2.007) 3.891 6.660 ( 0.000 0.540 -3.132) 3.179 6.729 ( 0.000 0.783 -0.188) 0.806 6.771 ( 0.000 -1.590 1.487) 2.177 6.873 ( 0.000 5.995 2.099) 6.352 7.008 ( 0.000 -5.517 -2.912) 6.238 7.187 ( 0.000 1.564 3.198) 3.561 7.231 ( 0.000 -1.390 7.114) 7.248 7.301 ( 0.000 2.606 1.300) 2.913 7.346 ( 0.000 -1.855 4.072) 4.474 7.401 ( 0.000 3.285 3.292) 4.650 7.497 ( 0.000 -1.995 2.206) 2.974 7.509 ( 0.000 -1.557 -0.660) 1.692 7.588 ( 0.000 -16.191 11.850) 20.064 7.917 ( 0.000 0.719 1.030) 1.256 7.931 ( 0.000 -0.796 2.046) 2.195 7.992 ( 0.000 12.656 -2.060) 12.823 8.089 ( 0.000 -0.259 -1.207) 1.234 8.120 ( 0.000 3.129 0.406) 3.156 8.362 ( 0.000 -15.433 -2.587) 15.649 8.885 ( 0.000 8.245 -7.370) 11.059 9.002 ( 0.000 -2.783 -9.249) 9.658 14.487 ( 0.000 0.315 1.092) 1.136 14.496 ( 0.000 -0.532 1.095) 1.217 14.533 ( 0.000 0.703 0.757) 1.033 14.546 ( 0.000 -0.518 0.719) 0.886 14.713 ( 0.000 0.497 -0.834) 0.971 14.727 ( 0.000 -0.840 -0.957) 1.273 14.783 ( 0.000 0.730 -1.326) 1.514 14.796 ( 0.000 -0.454 -1.405) 1.476 14.936 ( 0.000 0.086 1.179) 1.182 14.938 ( 0.000 -0.075 1.222) 1.224 14.998 ( 0.000 0.125 0.590) 0.603 15.001 ( 0.000 0.017 0.515) 0.516 15.011 ( 0.000 0.168 0.670) 0.691 15.013 ( 0.000 -0.086 0.237) 0.252 15.147 ( 0.000 0.516 -1.099) 1.215 15.155 ( 0.000 -0.255 -0.890) 0.926 18.304 ( 0.000 -0.278 2.721) 2.735 18.337 ( 0.000 -4.173 4.609) 6.218 18.366 ( 0.000 0.290 -0.155) 0.329 18.387 ( 0.000 -1.421 -1.349) 1.959 18.448 ( 0.000 1.145 0.752) 1.370 18.469 ( 0.000 -0.697 0.476) 0.844 18.496 ( 0.000 2.401 -1.519) 2.841 18.538 ( 0.000 -1.453 -1.128) 1.840 18.820 ( 0.000 0.356 -3.397) 3.415 18.839 ( 0.000 -1.270 -4.203) 4.391 18.855 ( 0.000 1.091 -2.965) 3.160 18.877 ( 0.000 -1.163 -3.069) 3.282 18.989 ( 0.000 0.020 -0.788) 0.788 18.991 ( 0.000 -0.213 -0.434) 0.483 19.009 ( 0.000 1.838 1.216) 2.204 19.052 ( 0.000 -1.698 0.501) 1.770 19.180 ( 0.000 -0.626 2.093) 2.185 19.190 ( 0.000 -0.785 0.903) 1.197 19.291 ( 0.000 2.237 -0.015) 2.237 19.325 ( 0.000 -0.857 -1.279) 1.539 19.367 ( 0.000 0.074 -0.710) 0.714 19.374 ( 0.000 -0.563 0.585) 0.812 19.519 ( 0.000 4.908 -3.745) 6.174 19.575 ( 0.000 -1.258 -1.809) 2.204 25.283 ( 0.000 0.356 0.368) 0.512 25.290 ( 0.000 -0.377 0.203) 0.428 25.296 ( 0.000 -0.014 0.507) 0.507 25.300 ( 0.000 -0.481 0.497) 0.691 25.316 ( 0.000 0.227 0.942) 0.969 25.319 ( 0.000 -0.088 0.898) 0.902 25.326 ( 0.000 0.495 0.869) 1.000 25.337 ( 0.000 -0.424 0.859) 0.958 26.338 ( 0.000 2.275 0.985) 2.479 26.402 ( 0.000 -3.685 0.242) 3.693 26.500 ( 0.000 2.420 -1.138) 2.674 26.544 ( 0.000 -0.712 -4.484) 4.540 26.677 ( 0.000 3.890 1.264) 4.090 26.754 ( 0.000 -2.840 -0.403) 2.869 26.937 ( 0.000 1.535 0.323) 1.568 26.985 ( 0.000 -3.034 -6.092) 6.805 27.039 ( 0.000 2.591 -7.148) 7.604 27.091 ( 0.000 -1.174 -5.890) 6.006 27.218 ( 0.000 3.841 -5.117) 6.398 27.251 ( 0.000 -1.019 0.136) 1.028 27.325 ( 0.000 1.580 4.380) 4.657 27.402 ( 0.000 -1.968 -2.659) 3.308 27.484 ( 0.000 0.805 11.262) 11.291 27.566 ( 0.000 -3.779 12.913) 13.455 27.717 ( 0.000 1.155 10.115) 10.181 27.732 ( 0.000 -0.497 9.526) 9.539 28.031 ( 0.000 0.138 2.803) 2.807 28.048 ( 0.000 -1.634 0.740) 1.794 28.221 ( 0.000 2.619 3.600) 4.452 28.297 ( 0.000 -3.587 3.770) 5.203 28.804 ( 0.000 0.523 -5.380) 5.405 28.818 ( 0.000 -0.886 -3.801) 3.903 ======================= Grid point 29 (14/32) ======================= q-point: ( 0.14 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 3.772 17.456 13.443) 22.353 0.987 ( 13.697 5.916 10.587) 18.295 1.099 ( 14.466 5.701 9.943) 18.456 1.321 ( 0.148 -15.598 9.413) 18.219 1.433 ( 6.373 -7.382 14.411) 17.401 1.609 ( 2.378 -16.069 15.588) 22.513 1.834 ( 18.081 14.284 21.331) 31.400 1.969 ( 2.883 8.103 1.368) 8.709 2.091 ( 3.090 -2.570 3.911) 5.608 2.107 ( -2.891 0.013 0.112) 2.893 2.175 ( -1.127 5.636 -1.579) 5.960 2.297 ( 2.970 -8.794 -1.211) 9.361 2.319 ( -6.420 8.559 4.440) 11.584 2.420 ( -2.001 7.023 5.663) 9.241 2.503 ( -5.966 -2.957 0.884) 6.717 2.560 ( -0.029 2.867 4.947) 5.718 2.579 ( -2.291 -4.240 5.571) 7.366 2.609 ( 3.250 -2.940 6.168) 7.566 2.644 ( 1.884 -0.960 2.718) 3.444 2.658 ( 3.290 0.305 -0.572) 3.353 2.716 ( 5.289 -2.468 9.372) 11.041 2.752 ( 2.875 -2.962 3.467) 5.390 2.818 ( -0.754 -2.389 4.725) 5.348 2.842 ( -11.018 -3.158 1.514) 11.561 3.033 ( -1.030 3.545 -0.531) 3.730 3.122 ( -6.739 -2.379 -1.179) 7.243 3.164 ( -1.688 2.494 1.088) 3.202 3.200 ( 4.443 -2.349 2.510) 5.617 3.264 ( 1.090 -6.360 0.368) 6.463 3.288 ( -0.760 1.859 -2.136) 2.932 3.402 ( 4.581 5.209 -1.941) 7.203 3.476 ( -1.168 1.691 -0.787) 2.201 3.509 ( 0.582 7.079 -2.671) 7.588 3.567 ( -4.972 -3.687 -2.759) 6.777 3.650 ( -2.590 -4.776 -0.018) 5.433 3.721 ( -1.395 0.273 2.994) 3.314 3.754 ( 4.182 -1.400 1.111) 4.548 3.814 ( -3.183 0.662 1.213) 3.470 3.849 ( -0.028 0.541 -2.224) 2.289 3.873 ( 0.069 -0.471 -5.543) 5.563 3.888 ( -0.685 3.745 -1.715) 4.175 3.922 ( 1.959 -0.871 -1.044) 2.384 3.978 ( 4.947 -2.235 5.674) 7.853 4.087 ( -1.939 4.169 2.406) 5.189 4.116 ( -0.127 -0.983 0.011) 0.991 4.189 ( 2.378 -2.401 2.341) 4.111 4.203 ( -1.883 -3.509 2.836) 4.889 4.280 ( -2.348 1.474 3.820) 4.720 4.357 ( -2.943 4.341 2.327) 5.737 4.364 ( 5.114 2.764 1.461) 5.994 4.383 ( 5.310 4.196 1.533) 6.939 4.395 ( -3.435 -0.479 3.445) 4.888 4.474 ( 2.064 0.170 -0.336) 2.098 4.519 ( 1.225 -4.140 -0.767) 4.385 4.622 ( -1.489 -0.440 -2.108) 2.618 4.636 ( 7.753 -2.844 -3.269) 8.881 4.656 ( 2.275 -1.254 -0.348) 2.621 4.715 ( 2.576 -0.997 1.269) 3.040 4.762 ( -1.704 0.968 -3.232) 3.780 4.767 ( 1.580 -1.225 1.034) 2.251 4.808 ( -2.510 3.347 -0.771) 4.254 4.856 ( 1.063 -0.952 -0.982) 1.733 4.864 ( -2.408 0.058 -3.605) 4.336 4.884 ( 2.022 1.394 -4.911) 5.491 4.954 ( 3.148 -0.471 -2.364) 3.965 5.012 ( 2.488 2.825 -4.173) 5.620 5.042 ( 0.149 6.226 -4.162) 7.490 5.057 ( -0.281 5.099 2.238) 5.576 5.136 ( 4.077 -2.620 -2.711) 5.553 5.195 ( 0.442 0.674 0.646) 1.033 5.214 ( 2.142 0.071 -2.460) 3.263 5.249 ( -0.246 1.370 1.154) 1.808 5.253 ( -2.872 3.827 -0.367) 4.799 5.306 ( -0.105 -2.198 0.365) 2.231 5.349 ( 1.251 -3.463 1.105) 3.845 5.359 ( 2.661 0.484 1.084) 2.914 5.435 ( 1.822 -4.366 2.019) 5.144 5.463 ( 2.133 -3.816 0.529) 4.404 5.563 ( 2.441 1.207 -0.289) 2.738 5.596 ( -2.193 -0.635 -0.878) 2.446 5.623 ( 1.145 -1.328 2.737) 3.251 5.649 ( 0.519 1.335 -3.085) 3.402 5.725 ( 0.430 1.027 1.463) 1.839 5.785 ( 0.066 -3.107 2.013) 3.702 5.799 ( 1.551 0.463 1.906) 2.501 5.871 ( 3.829 2.020 -0.803) 4.404 5.891 ( 1.284 -1.420 2.378) 3.053 5.917 ( 2.498 -1.496 0.196) 2.918 5.959 ( 2.882 -0.391 0.973) 3.067 5.991 ( 2.259 -1.456 1.390) 3.026 6.030 ( -4.760 1.183 -5.306) 7.225 6.073 ( -2.488 -0.187 -6.620) 7.075 6.142 ( -1.476 -0.698 -0.063) 1.633 6.152 ( -1.896 1.129 -4.399) 4.921 6.258 ( 1.441 -0.936 -3.672) 4.054 6.272 ( 0.027 -0.279 -3.019) 3.032 6.408 ( -1.232 -0.549 -2.204) 2.584 6.482 ( 1.598 1.308 -2.659) 3.367 6.592 ( -6.026 7.259 4.263) 10.352 6.649 ( -1.180 0.289 -2.910) 3.154 6.672 ( -2.427 -0.897 -1.039) 2.788 6.760 ( -0.895 -2.809 2.777) 4.050 6.862 ( -0.564 4.178 2.005) 4.668 6.982 ( -3.573 -5.062 0.870) 6.256 7.113 ( -3.759 -1.111 0.275) 3.929 7.196 ( -6.706 -0.920 7.273) 9.935 7.231 ( -2.734 0.888 4.371) 5.232 7.255 ( -6.800 -2.357 5.882) 9.295 7.444 ( -0.643 1.285 1.739) 2.256 7.484 ( -1.846 -0.778 -0.530) 2.072 7.509 ( 1.551 -1.275 0.657) 2.113 7.627 ( 5.355 -3.675 0.700) 6.532 7.922 ( -5.549 4.804 1.561) 7.504 7.974 ( 4.939 3.278 -0.516) 5.950 7.985 ( -0.245 6.840 -1.809) 7.080 8.090 ( 3.310 0.669 0.527) 3.418 8.141 ( 1.706 0.958 2.235) 2.970 8.302 ( -5.154 -12.791 -2.406) 13.998 8.778 ( -9.211 9.276 -7.530) 15.086 8.991 ( -3.303 -8.934 -10.206) 13.960 14.495 ( 0.791 0.153 0.681) 1.055 14.505 ( 0.551 -0.258 0.847) 1.043 14.539 ( 0.785 0.363 1.141) 1.432 14.550 ( 0.183 -0.277 1.362) 1.402 14.697 ( -0.460 -0.301 -1.509) 1.606 14.732 ( -0.587 -0.520 -0.562) 0.965 14.764 ( -1.095 0.453 -1.251) 1.723 14.795 ( -0.549 -0.114 -0.661) 0.867 14.936 ( 0.053 -0.026 0.818) 0.820 14.941 ( 0.017 0.078 0.707) 0.712 14.979 ( -0.722 0.071 0.407) 0.831 14.980 ( -1.114 0.107 0.527) 1.237 15.037 ( 1.650 0.074 0.755) 1.816 15.040 ( 1.584 -0.054 0.680) 1.724 15.142 ( -0.439 0.532 -0.919) 1.149 15.151 ( -0.323 -0.238 -0.763) 0.862 18.271 ( -1.077 -0.179 2.296) 2.542 18.354 ( -0.844 -0.825 2.510) 2.773 18.375 ( 0.997 -1.604 0.538) 1.964 18.397 ( 0.738 -0.869 -0.626) 1.301 18.473 ( 2.155 0.961 -0.638) 2.444 18.485 ( 1.820 0.012 -0.734) 1.962 18.513 ( 1.474 1.799 -0.710) 2.431 18.550 ( 1.184 -1.347 -1.048) 2.077 18.802 ( -1.346 -0.663 -3.820) 4.104 18.834 ( -0.539 -1.230 -3.598) 3.840 18.863 ( 0.434 0.171 -2.563) 2.605 18.876 ( -0.078 -1.119 -2.815) 3.031 18.967 ( -1.740 0.108 -0.519) 1.819 18.985 ( -0.747 0.220 -0.759) 1.087 19.003 ( -0.447 0.687 0.766) 1.122 19.055 ( 0.054 0.026 0.113) 0.128 19.161 ( -1.413 -0.200 1.742) 2.252 19.184 ( -0.808 -1.346 0.929) 1.824 19.289 ( -0.216 1.885 -0.331) 1.926 19.318 ( -0.703 -0.714 -1.487) 1.793 19.367 ( 0.097 -0.229 0.114) 0.273 19.380 ( 0.343 -0.044 0.836) 0.905 19.505 ( -0.537 5.084 -1.981) 5.482 19.573 ( -0.124 -1.766 -1.476) 2.305 25.272 ( -0.749 0.380 -0.073) 0.843 25.280 ( -0.760 -0.382 -0.150) 0.864 25.291 ( -0.374 -0.214 -0.052) 0.434 25.294 ( -0.300 -0.032 -0.150) 0.337 25.330 ( 1.111 0.151 1.412) 1.803 25.333 ( 1.013 -0.051 1.444) 1.765 25.339 ( 1.017 0.389 1.360) 1.742 25.348 ( 0.912 -0.332 1.255) 1.586 26.370 ( 2.564 1.870 0.368) 3.195 26.428 ( 2.220 -2.948 -0.363) 3.708 26.530 ( 2.400 2.238 -1.909) 3.797 26.567 ( 2.836 0.462 -2.622) 3.890 26.689 ( 0.884 1.725 2.277) 2.990 26.771 ( 1.668 -1.886 3.864) 4.612 26.930 ( 0.624 -0.837 -1.833) 2.109 26.995 ( 0.154 0.646 -4.996) 5.040 27.053 ( 1.882 -0.202 -5.384) 5.707 27.113 ( 2.268 0.804 -4.195) 4.836 27.205 ( -0.883 1.558 -3.233) 3.696 27.244 ( -0.421 1.963 -2.969) 3.584 27.326 ( -0.787 0.578 4.662) 4.763 27.398 ( -0.449 -3.434 -3.038) 4.607 27.457 ( -1.698 0.681 8.673) 8.864 27.530 ( -2.801 -3.688 11.417) 12.320 27.696 ( -1.386 0.517 8.036) 8.171 27.745 ( -0.317 0.654 11.947) 11.969 28.031 ( -2.972 0.587 -3.560) 4.674 28.069 ( 3.553 -0.708 1.579) 3.952 28.230 ( -0.507 1.837 1.996) 2.759 28.301 ( 0.954 -0.858 3.860) 4.068 28.723 ( -6.091 0.231 -3.413) 6.986 28.784 ( -4.881 -3.082 -3.948) 6.994 ======================= Grid point 30 (15/32) ======================= q-point: ( 0.29 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 6.640 14.051 8.845) 17.881 1.289 ( 14.459 -3.533 -0.279) 14.887 1.305 ( 4.674 -9.889 3.306) 11.427 1.471 ( 14.762 0.216 6.435) 16.106 1.607 ( 12.603 -3.412 11.790) 17.592 1.787 ( 11.669 -10.992 9.334) 18.550 1.930 ( -12.279 5.978 -2.300) 13.849 1.974 ( -1.264 2.524 0.373) 2.847 2.018 ( -3.262 0.925 -0.296) 3.403 2.163 ( 5.219 6.513 3.070) 8.893 2.172 ( 1.961 0.127 2.101) 2.877 2.267 ( -3.214 1.502 6.234) 7.173 2.341 ( -7.089 -1.176 -0.320) 7.193 2.399 ( 0.672 -3.450 4.877) 6.012 2.421 ( 4.401 0.844 -1.559) 4.745 2.539 ( 1.911 5.578 6.766) 8.974 2.549 ( -1.078 1.042 7.948) 8.088 2.602 ( -2.507 0.127 2.277) 3.389 2.647 ( -1.172 -0.012 0.366) 1.228 2.684 ( -3.854 -0.564 1.240) 4.088 2.690 ( -0.189 1.166 5.901) 6.018 2.796 ( 0.446 0.875 8.606) 8.662 2.865 ( 1.888 -2.080 2.680) 3.883 2.916 ( 8.602 -3.902 3.190) 9.970 3.003 ( -1.589 4.206 0.564) 4.531 3.050 ( 2.533 0.115 1.803) 3.112 3.152 ( 0.720 1.657 -1.543) 2.375 3.237 ( -1.669 0.886 -3.462) 3.944 3.258 ( 2.021 -0.901 0.152) 2.218 3.341 ( 4.433 -3.820 -0.281) 5.859 3.379 ( -6.115 -4.236 -0.431) 7.451 3.424 ( -5.146 0.886 -3.042) 6.043 3.455 ( -0.786 -3.161 0.689) 3.329 3.540 ( -3.011 0.978 2.595) 4.094 3.614 ( 5.320 5.842 0.591) 7.924 3.715 ( 1.476 -0.041 0.925) 1.742 3.792 ( 0.091 -1.307 -4.096) 4.300 3.806 ( -0.149 3.586 2.814) 4.561 3.824 ( -0.391 0.904 0.546) 1.126 3.868 ( -1.478 -3.322 0.711) 3.705 3.914 ( 2.684 -0.894 -2.421) 3.723 3.951 ( -1.503 0.420 -1.589) 2.228 4.008 ( 2.926 -2.996 2.184) 4.724 4.087 ( -3.915 -5.806 4.139) 8.135 4.103 ( -5.400 1.010 2.207) 5.920 4.220 ( 5.134 -0.406 2.279) 5.632 4.268 ( 1.095 5.043 5.219) 7.340 4.298 ( 1.806 1.551 0.771) 2.502 4.335 ( 6.998 -1.037 0.950) 7.138 4.352 ( 5.349 -1.102 7.247) 9.074 4.463 ( 1.539 2.379 -2.484) 3.768 4.479 ( 5.011 -3.290 2.315) 6.426 4.517 ( -2.689 2.875 -0.014) 3.937 4.525 ( 3.694 1.414 -1.304) 4.165 4.600 ( 1.640 -1.956 -1.323) 2.875 4.661 ( -0.665 -1.675 -2.963) 3.468 4.703 ( 1.923 1.263 -0.733) 2.414 4.726 ( -1.795 0.996 0.825) 2.212 4.791 ( -2.751 -2.512 -2.910) 4.727 4.815 ( 3.823 -0.030 0.177) 3.827 4.833 ( 2.577 -0.741 -0.532) 2.734 4.850 ( 4.370 -2.004 -2.153) 5.268 4.895 ( 1.669 2.125 0.402) 2.732 4.934 ( 2.354 1.555 -3.862) 4.783 4.990 ( -0.025 0.112 -7.242) 7.243 5.013 ( -0.289 -0.206 -3.217) 3.237 5.023 ( -1.513 0.816 0.705) 1.858 5.061 ( 0.399 3.283 -4.180) 5.330 5.167 ( -2.927 0.968 -0.670) 3.155 5.203 ( -0.105 1.794 0.144) 1.803 5.215 ( 2.363 0.427 0.019) 2.401 5.238 ( -0.383 1.049 1.425) 1.811 5.266 ( -0.009 -0.700 -0.267) 0.750 5.288 ( 0.572 -1.223 1.684) 2.158 5.378 ( 1.412 -0.420 0.106) 1.477 5.407 ( 1.724 3.671 -1.152) 4.216 5.482 ( -2.144 -0.834 1.094) 2.548 5.513 ( 2.328 -4.067 0.629) 4.728 5.552 ( 0.193 0.477 0.951) 1.082 5.598 ( 1.042 -1.137 1.323) 2.031 5.626 ( -3.237 -1.147 -0.137) 3.436 5.664 ( -1.097 -4.530 0.632) 4.704 5.741 ( 1.078 1.076 1.280) 1.990 5.768 ( 0.188 -0.351 -0.651) 0.763 5.810 ( -2.682 -0.165 -0.270) 2.700 5.842 ( 1.094 -0.274 0.069) 1.130 5.889 ( -5.009 0.106 1.261) 5.167 5.926 ( -2.190 0.955 0.208) 2.398 5.951 ( 0.220 2.063 -1.501) 2.561 6.014 ( 1.336 1.431 0.685) 2.074 6.043 ( 2.853 0.131 1.059) 3.046 6.073 ( 2.662 -0.695 0.779) 2.860 6.139 ( 0.846 -1.322 0.956) 1.838 6.162 ( 1.865 -0.178 -0.979) 2.113 6.214 ( -2.005 -1.946 0.548) 2.847 6.353 ( 4.226 1.307 -2.918) 5.300 6.375 ( -0.525 -1.052 3.229) 3.436 6.493 ( 0.582 0.488 -2.019) 2.157 6.534 ( -0.626 5.825 4.469) 7.368 6.612 ( -2.353 -0.122 -2.384) 3.352 6.641 ( -1.172 0.252 -1.259) 1.738 6.731 ( -2.703 -5.181 4.389) 7.308 6.848 ( -2.281 1.984 3.362) 4.521 6.886 ( -2.364 -0.161 4.868) 5.414 7.058 ( -1.972 -0.960 -2.261) 3.150 7.088 ( -2.799 -2.091 0.933) 3.616 7.172 ( -2.587 1.671 1.688) 3.512 7.192 ( -1.462 -0.621 0.167) 1.597 7.411 ( -3.072 0.063 -0.044) 3.073 7.447 ( -1.082 3.288 -0.057) 3.462 7.478 ( -4.119 4.270 -0.157) 5.935 7.661 ( -3.405 -6.865 -3.413) 8.389 7.816 ( -4.055 1.436 2.242) 4.851 7.939 ( -6.170 -5.964 1.471) 8.707 8.050 ( 3.660 8.051 -2.804) 9.278 8.172 ( 6.149 0.480 -1.986) 6.479 8.229 ( 5.001 0.639 0.198) 5.045 8.232 ( 0.724 -5.461 -1.366) 5.676 8.572 ( -10.891 13.090 -6.428) 18.200 8.857 ( -9.739 -11.841 -9.265) 17.914 14.512 ( 0.269 0.067 0.862) 0.906 14.515 ( 1.165 -0.055 0.499) 1.268 14.547 ( -0.450 -0.063 1.752) 1.810 14.560 ( 0.957 0.105 1.960) 2.184 14.700 ( 0.489 -0.523 -1.507) 1.668 14.712 ( -0.717 -0.078 -1.700) 1.847 14.748 ( -0.739 0.033 -0.095) 0.746 14.774 ( -1.503 0.016 -0.135) 1.509 14.936 ( -0.080 -0.073 0.504) 0.515 14.937 ( -0.249 -0.148 0.272) 0.397 14.965 ( -0.446 0.154 0.326) 0.573 14.972 ( -0.152 0.386 0.209) 0.465 15.063 ( 1.187 0.194 0.871) 1.485 15.074 ( 1.643 -0.375 0.639) 1.803 15.131 ( -0.719 0.496 -0.590) 1.054 15.143 ( -0.546 -0.200 -0.428) 0.722 18.265 ( 0.251 0.147 1.500) 1.528 18.329 ( -1.544 0.039 2.421) 2.871 18.389 ( 0.675 -1.372 -0.292) 1.557 18.407 ( 0.263 -0.928 -0.127) 0.973 18.513 ( 1.933 1.670 -1.955) 3.216 18.527 ( 1.757 1.460 -1.263) 2.610 18.547 ( 2.021 0.540 -0.787) 2.235 18.578 ( 1.494 -1.129 -1.037) 2.140 18.780 ( -0.734 -1.037 -3.309) 3.544 18.819 ( -1.043 -1.570 -2.909) 3.467 18.857 ( -0.598 -0.038 -1.972) 2.061 18.884 ( 0.588 -1.383 -2.635) 3.034 18.928 ( -2.155 -0.133 0.029) 2.159 18.964 ( -1.356 0.054 -0.888) 1.622 18.999 ( 0.152 1.161 -0.184) 1.186 19.048 ( -0.799 1.893 -0.443) 2.102 19.136 ( -1.040 -0.531 1.373) 1.802 19.161 ( -1.361 -1.646 0.819) 2.287 19.283 ( -0.366 1.166 -1.122) 1.659 19.301 ( -0.924 -0.384 -1.865) 2.116 19.371 ( 0.259 0.011 1.168) 1.196 19.384 ( 0.077 0.295 1.661) 1.689 19.515 ( 1.311 3.225 -0.955) 3.610 19.571 ( -0.087 -1.886 -1.061) 2.165 25.259 ( -0.460 0.251 -0.616) 0.809 25.267 ( -0.595 -0.374 -0.749) 1.028 25.287 ( -0.047 -0.127 -0.751) 0.763 25.290 ( -0.113 0.078 -0.849) 0.860 25.352 ( 0.972 0.093 1.880) 2.119 25.352 ( 0.974 0.000 2.050) 2.270 25.359 ( 0.924 0.290 1.845) 2.084 25.366 ( 0.851 -0.216 1.805) 2.007 26.420 ( 2.458 0.619 0.571) 2.598 26.477 ( 2.557 -2.289 -0.106) 3.433 26.559 ( 0.550 0.929 -1.984) 2.259 26.648 ( 3.039 1.733 -2.168) 4.116 26.709 ( 2.530 0.494 2.545) 3.622 26.824 ( 3.667 -2.782 3.844) 5.997 26.976 ( 3.672 2.699 -0.587) 4.595 27.017 ( 2.560 1.173 -2.767) 3.948 27.094 ( 1.939 -1.670 -2.339) 3.467 27.153 ( 0.945 1.465 -0.437) 1.797 27.204 ( 1.039 3.174 -3.866) 5.109 27.243 ( 0.258 2.205 -3.500) 4.145 27.286 ( -2.478 -1.759 3.328) 4.507 27.383 ( -1.266 -6.553 -2.040) 6.979 27.421 ( -2.260 0.623 2.138) 3.173 27.485 ( -1.460 -1.732 7.302) 7.645 27.653 ( -3.004 0.511 6.238) 6.943 27.702 ( -4.436 1.606 10.388) 11.409 27.972 ( -1.229 0.276 -2.237) 2.567 28.107 ( -0.875 -2.677 2.861) 4.015 28.241 ( 2.545 4.395 0.810) 5.143 28.312 ( 0.505 1.536 1.144) 1.980 28.569 ( -9.355 1.345 -1.803) 9.621 28.667 ( -6.163 -5.753 -2.111) 8.692 ======================= Grid point 31 (16/32) ======================= q-point: ( 0.43 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 11.602 11.293 4.015) 16.681 1.332 ( -2.883 -0.994 1.841) 3.562 1.526 ( 8.239 -6.201 -6.683) 12.289 1.668 ( -7.427 1.163 -6.646) 10.034 1.760 ( 9.174 0.149 0.634) 9.197 1.850 ( 8.330 0.322 6.359) 10.485 1.898 ( -2.982 -1.422 2.974) 4.445 1.934 ( -1.760 -0.044 -1.289) 2.182 1.983 ( 2.287 -2.688 4.209) 5.492 2.132 ( -8.159 1.203 4.578) 9.433 2.206 ( 2.185 -3.995 3.532) 5.763 2.242 ( 2.166 3.681 -1.005) 4.387 2.303 ( 3.864 -1.528 3.315) 5.315 2.415 ( -3.007 -3.573 6.712) 8.177 2.475 ( 1.079 -1.153 0.341) 1.616 2.495 ( 2.430 -1.493 -1.189) 3.090 2.565 ( -1.832 3.683 3.695) 5.530 2.602 ( -3.711 -1.492 -0.993) 4.121 2.608 ( 0.492 0.544 2.829) 2.923 2.638 ( -3.524 2.890 2.815) 5.357 2.664 ( 3.013 1.313 5.239) 6.184 2.744 ( -4.470 0.775 6.587) 7.998 2.854 ( 0.392 2.699 7.035) 7.545 2.918 ( -5.394 -3.965 5.987) 8.981 3.072 ( 2.509 0.809 -0.620) 2.708 3.109 ( 0.339 -0.108 0.126) 0.377 3.189 ( 2.360 -1.903 1.461) 3.365 3.236 ( -3.173 -5.905 0.587) 6.729 3.275 ( 6.214 3.396 -5.016) 8.678 3.334 ( 3.874 1.787 -2.207) 4.804 3.402 ( 0.241 1.157 -2.501) 2.767 3.418 ( 1.361 -0.317 1.202) 1.844 3.458 ( -1.730 0.494 0.018) 1.800 3.477 ( -0.796 -0.401 -0.648) 1.102 3.691 ( 0.622 5.317 -1.373) 5.526 3.754 ( -2.327 5.716 0.469) 6.189 3.757 ( 3.238 1.784 2.950) 4.730 3.796 ( 1.740 1.270 1.857) 2.844 3.828 ( -2.526 -1.712 -1.655) 3.471 3.859 ( -3.815 -1.471 -1.376) 4.314 3.890 ( 0.357 1.202 8.635) 8.725 3.972 ( -3.107 2.375 10.412) 11.122 4.022 ( 9.091 -2.104 1.473) 9.447 4.082 ( 3.085 -5.872 3.702) 7.597 4.128 ( 2.827 -4.838 -3.656) 6.691 4.178 ( -3.606 0.362 6.600) 7.530 4.293 ( -2.042 1.276 -3.499) 4.247 4.324 ( -2.904 -1.144 -2.761) 4.167 4.407 ( 1.896 1.521 -2.399) 3.415 4.444 ( 0.555 -0.516 -2.204) 2.331 4.501 ( 3.755 1.593 -3.707) 5.511 4.533 ( 5.819 -0.729 6.551) 8.792 4.578 ( 2.322 0.255 -1.067) 2.568 4.597 ( 1.532 -0.873 -5.193) 5.484 4.639 ( 1.640 -1.148 -1.882) 2.748 4.673 ( -2.910 -2.500 -0.841) 3.927 4.700 ( 4.433 0.820 -0.289) 4.517 4.744 ( 2.640 0.861 2.036) 3.443 4.792 ( 1.609 -1.187 0.941) 2.210 4.826 ( 2.985 0.949 2.094) 3.768 4.838 ( -5.305 1.903 3.000) 6.384 4.887 ( 0.896 -0.629 -1.869) 2.166 4.933 ( 0.052 1.145 -3.934) 4.097 4.975 ( -2.845 0.511 0.411) 2.919 4.983 ( -0.292 -1.207 -6.468) 6.586 4.999 ( 1.592 -1.769 -1.997) 3.107 5.023 ( 2.404 -1.210 0.011) 2.691 5.045 ( -1.521 1.232 -0.360) 1.991 5.099 ( -1.461 -1.327 0.237) 1.987 5.170 ( -4.160 -0.566 2.987) 5.152 5.225 ( 0.393 2.706 1.225) 2.996 5.252 ( -1.662 0.983 1.450) 2.414 5.279 ( 3.057 1.349 1.137) 3.529 5.305 ( -0.044 -0.654 1.913) 2.022 5.359 ( -3.740 1.182 -2.962) 4.915 5.401 ( -4.343 0.527 -2.674) 5.127 5.428 ( -0.082 0.097 -1.825) 1.829 5.451 ( -1.050 -0.672 -3.568) 3.780 5.553 ( 0.233 0.881 0.904) 1.284 5.569 ( -1.838 -0.814 2.352) 3.094 5.637 ( 3.571 -2.442 0.377) 4.342 5.701 ( 4.637 -2.399 2.739) 5.896 5.720 ( -4.032 -1.225 -2.616) 4.960 5.789 ( 0.121 -0.087 -1.850) 1.856 5.812 ( -1.559 0.953 2.946) 3.466 5.823 ( -3.709 0.033 2.613) 4.538 5.842 ( 3.497 -0.410 2.105) 4.103 5.891 ( -0.130 -0.158 1.931) 1.942 5.958 ( 0.321 2.356 -0.534) 2.437 5.987 ( -2.750 1.474 -0.490) 3.158 6.101 ( 2.408 -0.304 1.653) 2.937 6.115 ( 0.800 -0.680 1.724) 2.018 6.164 ( 1.710 -1.851 2.182) 3.333 6.188 ( -0.018 -0.726 1.983) 2.112 6.251 ( 4.965 1.159 5.992) 7.868 6.340 ( -2.789 1.297 5.875) 6.631 6.446 ( 3.638 0.276 2.722) 4.552 6.495 ( -1.066 0.275 3.731) 3.890 6.537 ( 0.856 2.806 -1.702) 3.392 6.565 ( -2.129 0.901 -2.186) 3.182 6.631 ( 0.476 -0.497 -1.319) 1.487 6.664 ( -2.933 -3.152 1.478) 4.553 6.828 ( 1.015 1.748 2.221) 3.003 6.863 ( -1.725 1.378 3.275) 3.950 7.039 ( -0.003 -0.681 -1.888) 2.007 7.052 ( -1.249 -0.927 -0.345) 1.594 7.161 ( 2.129 2.368 -1.614) 3.570 7.202 ( 1.106 -0.284 -3.376) 3.564 7.318 ( -3.662 1.330 -0.515) 3.930 7.370 ( -5.744 -0.892 -0.323) 5.821 7.473 ( 2.891 2.526 -1.286) 4.049 7.564 ( -5.704 -6.420 -2.436) 8.927 7.747 ( -0.885 -0.801 1.263) 1.738 7.805 ( -5.987 -6.294 0.562) 8.705 8.165 ( 6.677 6.559 -3.266) 9.913 8.223 ( 1.106 -0.213 -1.127) 1.593 8.273 ( 1.824 2.851 -1.397) 3.662 8.374 ( -8.344 11.096 -4.983) 14.750 8.408 ( 10.730 -3.281 -4.199) 11.981 8.638 ( -11.992 -9.747 -6.969) 16.952 14.519 ( 0.515 0.046 1.327) 1.424 14.530 ( -0.383 -0.158 1.773) 1.820 14.544 ( 1.019 0.084 0.663) 1.219 14.564 ( -0.613 0.015 1.585) 1.700 14.709 ( 0.955 0.298 -1.202) 1.564 14.719 ( 0.852 -0.517 -0.978) 1.396 14.732 ( -0.913 -0.183 -0.223) 0.957 14.741 ( -1.654 0.078 -0.330) 1.689 14.933 ( -0.039 -0.310 0.425) 0.528 14.935 ( -0.153 -0.342 0.441) 0.579 14.963 ( 0.167 0.465 -0.085) 0.501 14.968 ( -0.278 0.551 -0.107) 0.626 15.085 ( 1.033 0.062 0.590) 1.192 15.097 ( 0.319 -0.344 0.609) 0.769 15.119 ( -0.072 0.347 -0.264) 0.442 15.130 ( -0.739 -0.118 -0.097) 0.754 18.276 ( 0.883 0.191 1.672) 1.900 18.299 ( -1.392 0.177 2.132) 2.552 18.401 ( 0.497 -1.160 -0.360) 1.312 18.408 ( -0.174 -1.026 -0.187) 1.057 18.543 ( 0.981 2.219 -2.098) 3.208 18.548 ( 0.462 2.389 -1.640) 2.934 18.585 ( 1.480 -0.609 -1.434) 2.149 18.598 ( 0.241 -0.943 -1.436) 1.735 18.777 ( 0.443 -1.400 -2.378) 2.795 18.795 ( -1.243 -1.778 -2.304) 3.164 18.855 ( 0.561 0.146 -1.793) 1.884 18.879 ( -1.545 0.058 -2.524) 2.960 18.908 ( 0.843 -1.055 0.225) 1.369 18.934 ( -1.570 -0.411 -0.651) 1.749 19.009 ( 0.786 2.118 -0.785) 2.391 19.028 ( -1.095 2.601 -0.728) 2.914 19.126 ( 0.061 -1.226 0.999) 1.582 19.137 ( -1.007 -1.644 0.832) 2.100 19.279 ( 0.042 0.522 -1.785) 1.861 19.285 ( -0.613 0.036 -2.026) 2.117 19.377 ( 0.346 0.264 1.871) 1.920 19.383 ( -0.210 0.323 2.042) 2.078 19.544 ( 1.424 0.952 -0.801) 1.891 19.565 ( -0.666 -0.858 -0.862) 1.386 25.255 ( -0.037 -0.024 -0.977) 0.978 25.258 ( -0.323 -0.255 -1.042) 1.120 25.288 ( 0.090 0.003 -1.196) 1.199 25.289 ( -0.058 0.082 -1.231) 1.235 25.366 ( 0.435 0.145 2.239) 2.285 25.367 ( 0.375 0.094 2.299) 2.331 25.373 ( 0.491 0.047 2.054) 2.112 25.377 ( 0.179 -0.129 2.080) 2.091 26.466 ( 2.232 -1.240 1.521) 2.972 26.500 ( -0.788 -2.661 2.021) 3.433 26.581 ( 2.399 0.474 -2.863) 3.765 26.635 ( -2.532 -0.061 -2.000) 3.227 26.810 ( 5.566 3.466 -0.445) 6.572 26.874 ( -0.051 0.668 -0.285) 0.728 27.051 ( 3.546 5.288 2.633) 6.890 27.087 ( 2.434 1.443 0.646) 2.902 27.114 ( 1.334 0.793 0.725) 1.713 27.166 ( -0.082 -3.310 -1.217) 3.527 27.206 ( -0.766 2.697 1.723) 3.291 27.243 ( -0.790 -0.818 -0.736) 1.354 27.264 ( 1.109 -3.365 -1.539) 3.862 27.331 ( -3.650 -5.572 0.336) 6.670 27.411 ( 1.412 0.102 -4.129) 4.365 27.454 ( -2.216 -0.185 0.391) 2.258 27.594 ( -2.146 1.737 5.517) 6.169 27.606 ( -3.562 2.395 7.601) 8.730 28.003 ( 3.574 -1.857 2.141) 4.561 28.069 ( -2.602 -3.385 4.838) 6.453 28.268 ( 1.173 5.481 0.367) 5.617 28.328 ( -2.978 5.747 -1.207) 6.584 28.445 ( 1.308 -3.600 -0.805) 3.914 28.545 ( -6.283 -4.298 -0.476) 7.627 ======================= Grid point 42 (17/32) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( 0.000 0.000 24.043) 24.043 1.162 ( 0.000 0.000 14.540) 14.540 1.220 ( 0.000 0.000 26.843) 26.843 1.575 ( 0.000 0.000 5.263) 5.263 1.779 ( 0.000 0.000 -0.214) 0.214 1.781 ( 0.000 0.000 0.510) 0.510 1.997 ( 0.000 0.000 -1.743) 1.743 2.013 ( 0.000 0.000 5.624) 5.624 2.230 ( 0.000 0.000 19.197) 19.197 2.262 ( 0.000 0.000 10.482) 10.482 2.328 ( 0.000 0.000 26.972) 26.972 2.348 ( 0.000 0.000 -7.517) 7.517 2.408 ( 0.000 0.000 -2.898) 2.898 2.420 ( 0.000 0.000 7.221) 7.221 2.513 ( 0.000 0.000 0.717) 0.717 2.601 ( 0.000 0.000 3.351) 3.351 2.613 ( 0.000 0.000 7.996) 7.996 2.699 ( 0.000 0.000 2.952) 2.952 2.713 ( 0.000 0.000 4.878) 4.878 2.749 ( 0.000 0.000 3.541) 3.541 2.860 ( 0.000 0.000 10.497) 10.497 2.952 ( 0.000 0.000 8.357) 8.357 2.956 ( 0.000 0.000 6.390) 6.390 3.025 ( 0.000 0.000 -4.174) 4.174 3.073 ( 0.000 0.000 -1.272) 1.272 3.091 ( 0.000 0.000 3.449) 3.449 3.184 ( 0.000 0.000 -3.938) 3.938 3.291 ( 0.000 0.000 -0.881) 0.881 3.297 ( 0.000 0.000 1.577) 1.577 3.300 ( 0.000 0.000 2.721) 2.721 3.354 ( 0.000 0.000 2.223) 2.223 3.366 ( 0.000 0.000 8.417) 8.417 3.513 ( 0.000 0.000 -9.588) 9.588 3.558 ( 0.000 0.000 -4.162) 4.162 3.708 ( 0.000 0.000 -5.840) 5.840 3.767 ( 0.000 0.000 13.467) 13.467 3.798 ( 0.000 0.000 -1.433) 1.433 3.807 ( 0.000 0.000 3.238) 3.238 3.828 ( 0.000 0.000 5.643) 5.643 3.890 ( 0.000 0.000 -2.267) 2.267 3.921 ( 0.000 0.000 1.289) 1.289 4.002 ( 0.000 0.000 5.438) 5.438 4.049 ( 0.000 0.000 0.246) 0.246 4.084 ( 0.000 0.000 10.866) 10.866 4.128 ( 0.000 0.000 4.207) 4.207 4.154 ( 0.000 0.000 1.840) 1.840 4.244 ( 0.000 0.000 -1.420) 1.420 4.320 ( 0.000 0.000 2.624) 2.624 4.334 ( 0.000 0.000 -5.369) 5.369 4.367 ( 0.000 0.000 7.325) 7.325 4.372 ( 0.000 0.000 2.429) 2.429 4.439 ( 0.000 0.000 -6.385) 6.385 4.492 ( 0.000 0.000 0.249) 0.249 4.507 ( 0.000 0.000 5.499) 5.499 4.525 ( 0.000 0.000 -2.428) 2.428 4.633 ( 0.000 0.000 -2.786) 2.786 4.634 ( 0.000 0.000 -0.224) 0.224 4.695 ( 0.000 0.000 7.681) 7.681 4.741 ( 0.000 0.000 6.299) 6.299 4.773 ( 0.000 0.000 -5.840) 5.840 4.790 ( 0.000 0.000 -1.533) 1.533 4.795 ( 0.000 0.000 -2.151) 2.151 4.837 ( 0.000 0.000 1.703) 1.703 4.885 ( 0.000 0.000 2.299) 2.299 4.925 ( 0.000 0.000 4.909) 4.909 4.942 ( 0.000 0.000 -0.981) 0.981 4.996 ( 0.000 0.000 1.377) 1.377 5.005 ( 0.000 0.000 -2.955) 2.955 5.019 ( 0.000 0.000 -3.647) 3.647 5.072 ( 0.000 0.000 -3.103) 3.103 5.240 ( 0.000 0.000 -21.934) 21.934 5.266 ( 0.000 0.000 1.089) 1.089 5.279 ( 0.000 0.000 0.634) 0.634 5.316 ( 0.000 0.000 7.219) 7.219 5.330 ( 0.000 0.000 -9.194) 9.194 5.332 ( 0.000 0.000 -0.663) 0.663 5.362 ( 0.000 0.000 -1.049) 1.049 5.444 ( 0.000 0.000 4.700) 4.700 5.481 ( 0.000 0.000 -4.554) 4.554 5.544 ( 0.000 0.000 -2.805) 2.805 5.586 ( 0.000 0.000 -0.570) 0.570 5.687 ( 0.000 0.000 -1.627) 1.627 5.695 ( 0.000 0.000 -1.784) 1.784 5.753 ( 0.000 0.000 0.330) 0.330 5.808 ( 0.000 0.000 -0.922) 0.922 5.815 ( 0.000 0.000 -1.507) 1.507 5.893 ( 0.000 0.000 -0.072) 0.072 5.925 ( 0.000 0.000 3.290) 3.290 5.987 ( 0.000 0.000 -1.455) 1.455 6.014 ( 0.000 0.000 -5.186) 5.186 6.027 ( 0.000 0.000 3.890) 3.890 6.073 ( 0.000 0.000 5.833) 5.833 6.095 ( 0.000 0.000 4.254) 4.254 6.126 ( 0.000 0.000 -3.583) 3.583 6.144 ( 0.000 0.000 -7.644) 7.644 6.293 ( 0.000 0.000 -2.458) 2.458 6.354 ( 0.000 0.000 -0.594) 0.594 6.464 ( 0.000 0.000 2.154) 2.154 6.572 ( 0.000 0.000 -5.024) 5.024 6.587 ( 0.000 0.000 3.439) 3.439 6.718 ( 0.000 0.000 -2.692) 2.692 6.789 ( 0.000 0.000 -0.187) 0.187 6.790 ( 0.000 0.000 -2.390) 2.390 6.920 ( 0.000 0.000 -6.014) 6.014 7.218 ( 0.000 0.000 2.580) 2.580 7.245 ( 0.000 0.000 0.170) 0.170 7.384 ( 0.000 0.000 3.393) 3.393 7.400 ( 0.000 0.000 0.634) 0.634 7.429 ( 0.000 0.000 1.284) 1.284 7.483 ( 0.000 0.000 -2.663) 2.663 7.729 ( 0.000 0.000 -1.304) 1.304 7.739 ( 0.000 0.000 11.525) 11.525 7.817 ( 0.000 0.000 -2.092) 2.092 8.018 ( 0.000 0.000 4.829) 4.829 8.065 ( 0.000 0.000 3.330) 3.330 8.069 ( 0.000 0.000 -0.058) 0.058 8.085 ( 0.000 0.000 1.149) 1.149 8.490 ( 0.000 0.000 -8.512) 8.512 8.538 ( 0.000 0.000 -9.596) 9.596 8.782 ( 0.000 0.000 -13.799) 13.799 14.514 ( 0.000 0.000 1.786) 1.786 14.534 ( 0.000 0.000 1.677) 1.677 14.543 ( 0.000 0.000 1.171) 1.171 14.569 ( 0.000 0.000 0.853) 0.853 14.690 ( 0.000 0.000 -0.833) 0.833 14.715 ( 0.000 0.000 -1.352) 1.352 14.738 ( 0.000 0.000 -1.906) 1.906 14.762 ( 0.000 0.000 -2.240) 2.240 14.965 ( 0.000 0.000 1.712) 1.712 14.967 ( 0.000 0.000 1.378) 1.378 15.002 ( 0.000 0.000 0.288) 0.288 15.008 ( 0.000 0.000 0.291) 0.291 15.021 ( 0.000 0.000 0.357) 0.357 15.031 ( 0.000 0.000 1.432) 1.432 15.109 ( 0.000 0.000 -1.744) 1.744 15.133 ( 0.000 0.000 -1.456) 1.456 18.344 ( 0.000 0.000 -0.239) 0.239 18.358 ( 0.000 0.000 1.743) 1.743 18.379 ( 0.000 0.000 -1.502) 1.502 18.422 ( 0.000 0.000 -0.748) 0.748 18.442 ( 0.000 0.000 -2.545) 2.545 18.462 ( 0.000 0.000 1.553) 1.553 18.495 ( 0.000 0.000 2.100) 2.100 18.554 ( 0.000 0.000 1.469) 1.469 18.747 ( 0.000 0.000 -3.835) 3.835 18.766 ( 0.000 0.000 -6.021) 6.021 18.775 ( 0.000 0.000 -3.013) 3.013 18.791 ( 0.000 0.000 -4.174) 4.174 18.982 ( 0.000 0.000 0.057) 0.057 19.006 ( 0.000 0.000 0.168) 0.168 19.013 ( 0.000 0.000 0.811) 0.811 19.065 ( 0.000 0.000 -0.621) 0.621 19.210 ( 0.000 0.000 0.694) 0.694 19.239 ( 0.000 0.000 0.207) 0.207 19.265 ( 0.000 0.000 0.439) 0.439 19.294 ( 0.000 0.000 -1.949) 1.949 19.362 ( 0.000 0.000 -0.281) 0.281 19.376 ( 0.000 0.000 -0.308) 0.308 19.408 ( 0.000 0.000 1.541) 1.541 19.548 ( 0.000 0.000 -2.336) 2.336 25.292 ( 0.000 0.000 0.746) 0.746 25.301 ( 0.000 0.000 0.328) 0.328 25.306 ( 0.000 0.000 0.520) 0.520 25.308 ( 0.000 0.000 0.036) 0.036 25.332 ( 0.000 0.000 0.919) 0.919 25.340 ( 0.000 0.000 0.943) 0.943 25.340 ( 0.000 0.000 0.748) 0.748 25.355 ( 0.000 0.000 0.479) 0.479 26.339 ( 0.000 0.000 1.419) 1.419 26.438 ( 0.000 0.000 -0.156) 0.156 26.456 ( 0.000 0.000 -1.554) 1.554 26.511 ( 0.000 0.000 -1.637) 1.637 26.689 ( 0.000 0.000 4.207) 4.207 26.779 ( 0.000 0.000 0.104) 0.104 26.890 ( 0.000 0.000 -4.451) 4.451 26.941 ( 0.000 0.000 -2.689) 2.689 26.979 ( 0.000 0.000 -5.089) 5.089 27.008 ( 0.000 0.000 -4.883) 4.883 27.104 ( 0.000 0.000 10.892) 10.892 27.295 ( 0.000 0.000 -0.048) 0.048 27.355 ( 0.000 0.000 0.234) 0.234 27.445 ( 0.000 0.000 6.355) 6.355 27.679 ( 0.000 0.000 6.521) 6.521 27.809 ( 0.000 0.000 -2.046) 2.046 27.900 ( 0.000 0.000 14.130) 14.130 27.902 ( 0.000 0.000 -9.397) 9.397 27.904 ( 0.000 0.000 7.608) 7.608 28.162 ( 0.000 0.000 9.010) 9.010 28.247 ( 0.000 0.000 4.132) 4.132 28.421 ( 0.000 0.000 3.171) 3.171 28.641 ( 0.000 0.000 -8.916) 8.916 28.748 ( 0.000 0.000 -5.803) 5.803 ======================= Grid point 43 (18/32) ======================= q-point: ( 0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( -2.269 0.000 19.804) 19.933 1.211 ( 5.305 0.000 12.282) 13.379 1.340 ( 9.742 0.000 20.201) 22.427 1.633 ( 6.099 0.000 4.646) 7.667 1.730 ( -2.568 0.000 -1.042) 2.771 1.837 ( 3.155 0.000 1.239) 3.389 1.982 ( -3.316 0.000 1.932) 3.838 1.991 ( -2.253 0.000 -1.566) 2.744 2.211 ( -11.008 0.000 1.801) 11.154 2.246 ( 0.062 0.000 12.928) 12.928 2.265 ( 1.893 0.000 7.243) 7.486 2.346 ( -1.930 0.000 -0.993) 2.170 2.374 ( -1.778 0.000 1.193) 2.141 2.456 ( -8.247 0.000 4.585) 9.436 2.476 ( 10.165 0.000 22.540) 24.726 2.601 ( 1.583 0.000 -1.714) 2.333 2.669 ( 2.664 0.000 8.758) 9.154 2.703 ( 2.391 0.000 2.805) 3.685 2.749 ( -1.925 0.000 2.150) 2.885 2.758 ( 3.550 0.000 4.146) 5.458 2.781 ( -4.563 0.000 9.183) 10.254 2.949 ( -5.728 0.000 5.244) 7.766 2.973 ( -6.236 0.000 3.405) 7.105 3.029 ( 1.526 0.000 9.785) 9.903 3.038 ( 5.036 0.000 3.532) 6.151 3.117 ( 7.454 0.000 -1.097) 7.534 3.157 ( -2.344 0.000 3.058) 3.853 3.163 ( -7.197 0.000 7.111) 10.118 3.249 ( -4.145 0.000 -3.509) 5.431 3.269 ( 0.285 0.000 1.365) 1.394 3.378 ( 4.398 0.000 -1.728) 4.726 3.490 ( -1.770 0.000 0.715) 1.909 3.519 ( 2.004 0.000 1.651) 2.596 3.522 ( -2.089 0.000 -6.781) 7.096 3.660 ( -3.682 0.000 -5.457) 6.583 3.697 ( -8.374 0.000 -2.756) 8.815 3.769 ( 0.354 0.000 3.062) 3.083 3.803 ( -2.058 0.000 -2.036) 2.895 3.811 ( -1.251 0.000 -3.625) 3.835 3.915 ( -2.319 0.000 3.073) 3.850 3.971 ( 5.079 0.000 2.993) 5.896 4.017 ( 4.346 0.000 9.959) 10.866 4.089 ( 2.345 0.000 0.906) 2.514 4.132 ( 5.681 0.000 9.013) 10.654 4.173 ( 1.274 0.000 -0.229) 1.295 4.220 ( 8.590 0.000 -1.261) 8.682 4.245 ( -0.294 0.000 -0.362) 0.466 4.293 ( 2.233 0.000 13.101) 13.290 4.364 ( -1.127 0.000 3.725) 3.892 4.388 ( -3.496 0.000 -2.768) 4.459 4.404 ( -3.016 0.000 5.680) 6.431 4.452 ( 5.575 0.000 -0.900) 5.647 4.483 ( 1.635 0.000 1.490) 2.212 4.548 ( 10.350 0.000 -4.691) 11.363 4.598 ( 4.341 0.000 2.393) 4.958 4.605 ( -2.011 0.000 0.676) 2.121 4.634 ( -0.413 0.000 2.546) 2.579 4.679 ( -6.121 0.000 0.413) 6.135 4.714 ( 1.162 0.000 -3.908) 4.077 4.764 ( -1.002 0.000 -6.668) 6.743 4.798 ( -1.705 0.000 -2.225) 2.804 4.814 ( -0.934 0.000 -1.608) 1.860 4.850 ( 3.100 0.000 1.970) 3.673 4.852 ( 0.875 0.000 6.408) 6.468 4.900 ( 1.686 0.000 -2.054) 2.658 4.912 ( -3.423 0.000 -4.655) 5.778 4.945 ( -2.469 0.000 0.462) 2.511 5.015 ( 2.785 0.000 -3.621) 4.568 5.113 ( 4.806 0.000 0.686) 4.855 5.142 ( 2.772 0.000 -0.952) 2.931 5.207 ( -3.520 0.000 -3.306) 4.829 5.238 ( -0.375 0.000 0.716) 0.808 5.313 ( 0.946 0.000 2.788) 2.945 5.341 ( -1.201 0.000 0.483) 1.294 5.343 ( 6.602 0.000 -5.340) 8.491 5.376 ( 1.211 0.000 -4.160) 4.332 5.379 ( 2.966 0.000 -1.520) 3.333 5.473 ( 2.160 0.000 0.008) 2.160 5.521 ( 4.056 0.000 -1.007) 4.179 5.583 ( 1.332 0.000 -1.876) 2.301 5.623 ( 5.065 0.000 -0.786) 5.126 5.691 ( 0.656 0.000 -0.455) 0.799 5.706 ( 2.587 0.000 0.079) 2.588 5.775 ( 0.406 0.000 -2.068) 2.108 5.818 ( 1.340 0.000 -0.829) 1.576 5.826 ( 0.083 0.000 -3.658) 3.659 5.893 ( -3.404 0.000 2.161) 4.032 5.956 ( 5.215 0.000 -0.320) 5.224 5.990 ( -1.246 0.000 0.328) 1.288 6.017 ( -1.636 0.000 -5.273) 5.521 6.029 ( 1.899 0.000 1.858) 2.656 6.056 ( -1.355 0.000 -0.371) 1.404 6.064 ( -2.087 0.000 4.897) 5.323 6.120 ( 1.731 0.000 2.837) 3.323 6.165 ( 2.374 0.000 -4.361) 4.966 6.296 ( -0.150 0.000 -3.483) 3.486 6.383 ( 3.344 0.000 0.853) 3.451 6.493 ( 1.538 0.000 1.721) 2.308 6.535 ( -4.592 0.000 4.215) 6.234 6.574 ( 0.777 0.000 -3.441) 3.528 6.672 ( -2.473 0.000 -1.303) 2.795 6.778 ( -1.134 0.000 -2.437) 2.688 6.806 ( 1.956 0.000 -0.175) 1.964 6.944 ( 0.947 0.000 -5.966) 6.041 7.166 ( -5.940 0.000 1.647) 6.164 7.178 ( -3.869 0.000 1.894) 4.308 7.307 ( -4.368 0.000 -0.913) 4.463 7.336 ( -3.961 0.000 1.817) 4.358 7.485 ( -0.228 0.000 -0.451) 0.506 7.557 ( 2.783 0.000 1.089) 2.989 7.672 ( -6.806 0.000 8.329) 10.756 7.781 ( 4.442 0.000 -1.776) 4.783 7.806 ( -2.898 0.000 2.048) 3.549 7.836 ( -10.716 0.000 3.949) 11.421 7.976 ( 0.976 0.000 1.936) 2.168 8.144 ( 4.010 0.000 1.428) 4.257 8.152 ( -0.076 0.000 1.124) 1.127 8.410 ( -7.596 0.000 -7.184) 10.455 8.438 ( -8.589 0.000 -8.939) 12.397 8.791 ( -1.107 0.000 -16.377) 16.415 14.516 ( 0.454 0.000 1.528) 1.594 14.531 ( -0.037 0.000 1.405) 1.406 14.564 ( 1.888 0.000 1.499) 2.411 14.588 ( 1.286 0.000 1.820) 2.229 14.668 ( -0.954 0.000 -1.661) 1.915 14.709 ( -2.204 0.000 -1.793) 2.841 14.736 ( 0.973 0.000 -1.145) 1.503 14.768 ( -0.024 0.000 -1.966) 1.966 14.958 ( -0.651 0.000 1.213) 1.376 14.961 ( -0.503 0.000 1.134) 1.240 14.987 ( -0.972 0.000 0.476) 1.082 14.989 ( -0.840 0.000 0.354) 0.911 15.051 ( 1.385 0.000 1.057) 1.742 15.052 ( 1.903 0.000 0.403) 1.945 15.110 ( 0.129 0.000 -1.344) 1.350 15.133 ( -0.026 0.000 -1.240) 1.240 18.318 ( -1.062 0.000 1.592) 1.913 18.380 ( 0.211 0.000 -1.330) 1.346 18.387 ( 0.877 0.000 1.806) 2.007 18.419 ( 0.279 0.000 -1.550) 1.575 18.458 ( 0.362 0.000 -0.241) 0.435 18.459 ( 0.816 0.000 -1.379) 1.603 18.487 ( -0.503 0.000 1.524) 1.605 18.564 ( 0.897 0.000 1.181) 1.483 18.736 ( -0.766 0.000 -3.421) 3.506 18.766 ( -0.255 0.000 -5.982) 5.988 18.781 ( -0.068 0.000 -3.444) 3.445 18.800 ( 1.148 0.000 -4.491) 4.635 18.971 ( -1.012 0.000 0.253) 1.043 18.996 ( -0.869 0.000 0.231) 0.899 19.003 ( -0.963 0.000 0.584) 1.127 19.052 ( -1.291 0.000 -0.507) 1.387 19.194 ( -1.382 0.000 1.172) 1.812 19.224 ( -1.309 0.000 0.409) 1.372 19.261 ( -0.443 0.000 -0.032) 0.444 19.285 ( -0.823 0.000 -1.854) 2.029 19.366 ( 0.511 0.000 0.329) 0.607 19.402 ( 2.409 0.000 -0.468) 2.454 19.417 ( 0.646 0.000 1.699) 1.818 19.554 ( 0.490 0.000 -2.169) 2.224 25.272 ( -1.346 0.000 0.355) 1.392 25.287 ( -1.364 0.000 0.260) 1.389 25.290 ( -0.838 0.000 -0.115) 0.846 25.293 ( -1.011 0.000 -0.147) 1.022 25.354 ( 1.653 0.000 1.143) 2.010 25.361 ( 1.524 0.000 1.012) 1.829 25.362 ( 1.546 0.000 1.210) 1.963 25.371 ( 1.309 0.000 0.719) 1.494 26.365 ( 2.387 0.000 0.959) 2.572 26.449 ( 1.327 0.000 -0.495) 1.416 26.489 ( 2.844 0.000 -1.554) 3.241 26.528 ( 1.699 0.000 -1.429) 2.220 26.730 ( 3.593 0.000 4.147) 5.487 26.840 ( 5.435 0.000 0.781) 5.491 26.925 ( 2.460 0.000 -2.821) 3.743 26.950 ( 2.008 0.000 -2.795) 3.441 27.000 ( 1.853 0.000 -5.094) 5.420 27.020 ( 1.577 0.000 -3.714) 4.035 27.085 ( -1.881 0.000 9.544) 9.727 27.261 ( -2.540 0.000 -0.060) 2.541 27.329 ( -2.400 0.000 -1.005) 2.602 27.447 ( -0.673 0.000 4.182) 4.236 27.585 ( -6.390 0.000 3.055) 7.082 27.781 ( -4.992 0.000 -5.379) 7.339 27.838 ( -3.919 0.000 10.673) 11.370 27.907 ( -1.788 0.000 10.896) 11.042 27.921 ( 1.935 0.000 -2.252) 2.969 28.183 ( 2.004 0.000 7.997) 8.244 28.257 ( 0.814 0.000 5.394) 5.455 28.402 ( -1.620 0.000 3.330) 3.703 28.598 ( -4.428 0.000 -8.099) 9.231 28.715 ( -3.131 0.000 -5.875) 6.657 ======================= Grid point 44 (19/32) ======================= q-point: ( 0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 0.236 0.000 12.757) 12.759 1.343 ( 7.080 0.000 1.827) 7.312 1.507 ( 5.489 0.000 8.306) 9.956 1.681 ( -11.625 0.000 1.154) 11.682 1.728 ( 2.848 0.000 0.167) 2.853 1.801 ( 1.976 0.000 3.210) 3.769 1.930 ( -2.519 0.000 0.082) 2.520 1.981 ( 2.934 0.000 -2.030) 3.567 2.050 ( -4.527 0.000 -0.670) 4.576 2.220 ( -2.350 0.000 2.956) 3.776 2.290 ( -5.117 0.000 2.356) 5.633 2.308 ( -0.888 0.000 0.626) 1.087 2.321 ( 1.823 0.000 -0.263) 1.842 2.381 ( 1.183 0.000 4.230) 4.392 2.528 ( -7.415 0.000 -1.105) 7.497 2.582 ( -3.003 0.000 -4.798) 5.660 2.676 ( -3.398 0.000 4.852) 5.923 2.704 ( 2.677 0.000 10.947) 11.270 2.775 ( 0.932 0.000 11.187) 11.226 2.801 ( -0.014 0.000 7.004) 7.004 2.827 ( 6.168 0.000 20.988) 21.876 2.914 ( 0.638 0.000 2.102) 2.197 2.934 ( 3.351 0.000 4.801) 5.854 2.976 ( -0.093 0.000 2.158) 2.160 3.064 ( -1.036 0.000 -0.162) 1.048 3.140 ( -1.253 0.000 0.276) 1.284 3.143 ( 3.841 0.000 15.611) 16.077 3.225 ( 5.515 0.000 2.644) 6.116 3.241 ( -3.355 0.000 1.631) 3.730 3.282 ( 4.695 0.000 2.453) 5.297 3.424 ( -7.448 0.000 -4.067) 8.486 3.466 ( -1.543 0.000 -6.741) 6.916 3.488 ( 2.710 0.000 2.033) 3.388 3.526 ( -2.362 0.000 -0.340) 2.386 3.555 ( 6.713 0.000 2.320) 7.102 3.681 ( -6.137 0.000 -0.301) 6.145 3.710 ( 4.444 0.000 -3.394) 5.592 3.789 ( 0.763 0.000 1.381) 1.578 3.798 ( -0.532 0.000 2.492) 2.548 3.874 ( -2.063 0.000 -1.654) 2.644 4.006 ( -7.573 0.000 1.632) 7.747 4.046 ( 4.660 0.000 -2.437) 5.259 4.082 ( -1.312 0.000 3.853) 4.071 4.167 ( 1.194 0.000 -3.742) 3.928 4.216 ( -2.167 0.000 -3.034) 3.729 4.262 ( 1.081 0.000 1.321) 1.707 4.298 ( 1.269 0.000 2.872) 3.140 4.330 ( -2.486 0.000 3.200) 4.052 4.354 ( -1.928 0.000 0.660) 2.037 4.369 ( 2.576 0.000 2.881) 3.865 4.488 ( 0.738 0.000 -2.244) 2.362 4.496 ( -1.830 0.000 0.009) 1.830 4.542 ( -5.596 0.000 -5.296) 7.705 4.557 ( 12.278 0.000 14.260) 18.818 4.612 ( 3.252 0.000 0.619) 3.310 4.627 ( -0.391 0.000 -3.459) 3.481 4.656 ( 2.631 0.000 2.610) 3.706 4.710 ( 4.390 0.000 1.113) 4.529 4.747 ( 2.636 0.000 4.159) 4.924 4.770 ( 0.329 0.000 -4.610) 4.622 4.779 ( 0.708 0.000 -6.958) 6.994 4.810 ( -2.811 0.000 -4.742) 5.512 4.832 ( 5.101 0.000 -0.755) 5.156 4.916 ( 2.505 0.000 -1.943) 3.171 4.922 ( 1.754 0.000 -3.130) 3.588 4.952 ( 5.018 0.000 4.255) 6.579 4.976 ( 4.493 0.000 1.519) 4.743 5.077 ( 2.754 0.000 -4.813) 5.545 5.127 ( -0.116 0.000 2.270) 2.273 5.151 ( -0.704 0.000 2.941) 3.024 5.208 ( 3.963 0.000 2.352) 4.608 5.272 ( -1.893 0.000 0.462) 1.948 5.309 ( 0.590 0.000 1.875) 1.965 5.358 ( 3.214 0.000 2.059) 3.817 5.378 ( -0.488 0.000 -0.069) 0.493 5.389 ( -0.358 0.000 2.432) 2.458 5.477 ( 4.186 0.000 -4.665) 6.267 5.492 ( -1.890 0.000 0.217) 1.902 5.582 ( -1.204 0.000 1.366) 1.821 5.585 ( -0.323 0.000 -1.783) 1.813 5.683 ( -2.363 0.000 -2.739) 3.618 5.717 ( 1.805 0.000 -0.454) 1.861 5.753 ( -0.027 0.000 1.657) 1.657 5.773 ( -5.427 0.000 -3.855) 6.656 5.806 ( 6.004 0.000 0.520) 6.027 5.807 ( 0.717 0.000 -2.475) 2.577 5.873 ( -0.207 0.000 0.660) 0.692 5.951 ( -1.686 0.000 2.674) 3.161 5.967 ( -0.304 0.000 3.226) 3.240 6.025 ( 2.719 0.000 0.209) 2.727 6.049 ( -0.989 0.000 1.769) 2.026 6.069 ( 1.920 0.000 0.226) 1.933 6.135 ( 7.369 0.000 -3.375) 8.105 6.169 ( 3.616 0.000 0.056) 3.617 6.223 ( 2.432 0.000 1.239) 2.729 6.306 ( 1.890 0.000 -0.503) 1.955 6.480 ( 4.323 0.000 6.764) 8.028 6.486 ( 2.381 0.000 -0.628) 2.462 6.491 ( -1.233 0.000 -2.123) 2.455 6.595 ( 0.159 0.000 2.811) 2.815 6.647 ( -0.052 0.000 0.715) 0.717 6.754 ( -0.902 0.000 -2.458) 2.619 6.865 ( 3.273 0.000 0.690) 3.345 6.931 ( -2.557 0.000 -3.472) 4.312 7.058 ( -4.567 0.000 1.594) 4.837 7.089 ( -3.959 0.000 -1.352) 4.183 7.227 ( -4.621 0.000 0.574) 4.656 7.252 ( -4.271 0.000 1.402) 4.495 7.395 ( -10.587 0.000 4.712) 11.588 7.449 ( -4.186 0.000 1.317) 4.389 7.499 ( -9.916 0.000 4.228) 10.779 7.735 ( -2.083 0.000 2.003) 2.890 7.810 ( -2.430 0.000 -3.891) 4.588 7.858 ( 4.454 0.000 -4.164) 6.098 8.017 ( -0.613 0.000 -2.617) 2.688 8.127 ( -0.745 0.000 0.441) 0.866 8.181 ( -0.866 0.000 -1.951) 2.135 8.264 ( -3.683 0.000 -1.499) 3.976 8.285 ( -4.191 0.000 -6.757) 7.952 8.707 ( -7.157 0.000 -15.794) 17.340 14.533 ( 1.265 0.000 1.395) 1.883 14.537 ( 0.589 0.000 1.514) 1.624 14.596 ( -0.579 0.000 2.789) 2.849 14.605 ( 1.800 0.000 2.283) 2.908 14.667 ( -1.624 0.000 -1.996) 2.573 14.672 ( 1.230 0.000 -2.296) 2.605 14.742 ( -0.314 0.000 -0.847) 0.903 14.756 ( -1.228 0.000 -1.509) 1.945 14.947 ( -0.331 0.000 0.536) 0.630 14.952 ( -0.346 0.000 0.685) 0.767 14.969 ( -0.802 0.000 0.303) 0.857 14.975 ( -0.737 0.000 0.270) 0.785 15.076 ( 1.173 0.000 0.845) 1.446 15.087 ( 1.589 0.000 0.307) 1.618 15.112 ( -0.038 0.000 -0.542) 0.544 15.132 ( -0.116 0.000 -0.757) 0.765 18.311 ( 0.265 0.000 2.494) 2.508 18.376 ( -1.261 0.000 3.000) 3.254 18.390 ( 0.781 0.000 -1.044) 1.303 18.444 ( 1.589 0.000 -2.326) 2.817 18.447 ( -0.734 0.000 0.814) 1.096 18.483 ( -0.010 0.000 0.053) 0.054 18.497 ( 2.237 0.000 -3.465) 4.125 18.580 ( 0.510 0.000 0.092) 0.518 18.725 ( -0.276 0.000 -2.844) 2.857 18.754 ( -0.854 0.000 -5.419) 5.485 18.779 ( 0.140 0.000 -3.339) 3.342 18.818 ( 0.429 0.000 -5.027) 5.045 18.949 ( -0.987 0.000 0.621) 1.167 18.978 ( -0.778 0.000 0.397) 0.874 18.980 ( -1.272 0.000 0.078) 1.274 19.020 ( -1.851 0.000 -0.152) 1.857 19.168 ( -1.012 0.000 1.550) 1.851 19.196 ( -1.412 0.000 0.721) 1.586 19.249 ( -0.673 0.000 -0.874) 1.103 19.266 ( -1.065 0.000 -1.565) 1.893 19.384 ( 1.240 0.000 1.325) 1.814 19.426 ( 0.244 0.000 2.055) 2.069 19.458 ( 3.045 0.000 -0.839) 3.159 19.561 ( -0.011 0.000 -1.856) 1.856 25.250 ( -0.806 0.000 -0.074) 0.810 25.262 ( -1.079 0.000 -0.138) 1.088 25.276 ( -0.569 0.000 -0.630) 0.848 25.276 ( -0.628 0.000 -0.518) 0.814 25.384 ( 1.337 0.000 1.411) 1.944 25.390 ( 1.304 0.000 1.308) 1.847 25.390 ( 1.202 0.000 1.440) 1.875 25.397 ( 1.168 0.000 0.978) 1.523 26.424 ( 3.503 0.000 0.337) 3.519 26.490 ( 2.722 0.000 -0.950) 2.883 26.551 ( 2.979 0.000 -2.068) 3.626 26.562 ( 1.083 0.000 -1.297) 1.690 26.792 ( 2.034 0.000 3.969) 4.460 26.944 ( 4.234 0.000 1.096) 4.374 26.972 ( 1.774 0.000 -0.628) 1.882 27.001 ( 0.868 0.000 5.477) 5.545 27.058 ( 4.290 0.000 -2.276) 4.856 27.072 ( 3.307 0.000 -1.235) 3.530 27.076 ( 3.853 0.000 -0.432) 3.877 27.223 ( -1.002 0.000 -0.547) 1.142 27.284 ( -1.086 0.000 -4.247) 4.384 27.401 ( -3.865 0.000 1.125) 4.025 27.469 ( -5.640 0.000 0.425) 5.656 27.639 ( -8.604 0.000 -5.512) 10.219 27.762 ( -3.599 0.000 11.148) 11.715 27.840 ( -4.604 0.000 9.538) 10.591 27.959 ( 2.304 0.000 -0.432) 2.344 28.226 ( 1.478 0.000 5.322) 5.523 28.274 ( 0.949 0.000 7.021) 7.085 28.369 ( -1.698 0.000 4.423) 4.737 28.479 ( -6.420 0.000 -6.945) 9.457 28.641 ( -4.352 0.000 -3.817) 5.789 ======================= Grid point 45 (20/32) ======================= q-point: ( 0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 7.955 0.000 7.113) 10.671 1.391 ( -14.471 0.000 3.832) 14.969 1.457 ( 4.569 0.000 -5.682) 7.291 1.529 ( -2.353 0.000 -3.362) 4.104 1.824 ( 1.324 0.000 -3.230) 3.491 1.836 ( 6.904 0.000 -0.256) 6.908 1.901 ( -6.192 0.000 -3.202) 6.970 1.920 ( -0.223 0.000 0.367) 0.429 2.144 ( 7.675 0.000 -2.334) 8.021 2.166 ( -2.079 0.000 5.637) 6.009 2.217 ( -6.313 0.000 2.086) 6.648 2.244 ( -2.082 0.000 -0.141) 2.087 2.376 ( 3.600 0.000 -6.993) 7.865 2.415 ( 2.496 0.000 1.085) 2.722 2.436 ( -2.435 0.000 -7.784) 8.156 2.495 ( -5.217 0.000 -1.050) 5.322 2.645 ( 0.657 0.000 4.611) 4.657 2.706 ( -5.440 0.000 6.419) 8.414 2.742 ( 1.527 0.000 13.996) 14.079 2.765 ( -1.309 0.000 13.082) 13.147 2.908 ( 1.687 0.000 11.549) 11.672 2.943 ( -1.913 0.000 8.621) 8.831 2.965 ( 6.907 0.000 7.275) 10.031 3.085 ( -1.875 0.000 2.788) 3.360 3.100 ( 5.175 0.000 2.342) 5.680 3.156 ( 6.667 0.000 -1.067) 6.752 3.188 ( 1.125 0.000 1.520) 1.891 3.205 ( -2.769 0.000 10.313) 10.678 3.260 ( -6.551 0.000 -1.416) 6.702 3.292 ( -5.595 0.000 2.825) 6.268 3.352 ( 5.828 0.000 2.371) 6.292 3.411 ( -0.647 0.000 2.774) 2.849 3.512 ( 6.132 0.000 -1.411) 6.292 3.569 ( 1.275 0.000 0.914) 1.569 3.628 ( -1.472 0.000 2.105) 2.569 3.635 ( -3.875 0.000 2.727) 4.738 3.773 ( -1.649 0.000 1.515) 2.239 3.810 ( 5.025 0.000 -3.789) 6.294 3.819 ( -7.192 0.000 -1.997) 7.464 3.857 ( 1.644 0.000 0.167) 1.653 3.916 ( 10.622 0.000 2.953) 11.025 4.085 ( -0.083 0.000 4.413) 4.414 4.147 ( 5.166 0.000 -1.684) 5.434 4.161 ( -3.371 0.000 -4.300) 5.464 4.231 ( -6.123 0.000 7.016) 9.312 4.242 ( 2.050 0.000 -7.058) 7.349 4.253 ( 0.074 0.000 -3.300) 3.301 4.271 ( 0.126 0.000 3.676) 3.678 4.324 ( -3.920 0.000 4.315) 5.829 4.346 ( 2.432 0.000 -4.638) 5.237 4.401 ( -6.831 0.000 -6.747) 9.601 4.440 ( -5.075 0.000 -4.864) 7.029 4.540 ( 3.486 0.000 -2.641) 4.373 4.611 ( -2.842 0.000 -3.363) 4.403 4.625 ( 1.610 0.000 -4.203) 4.500 4.664 ( -1.052 0.000 0.563) 1.193 4.720 ( 3.174 0.000 -1.280) 3.423 4.753 ( 0.116 0.000 -6.389) 6.390 4.764 ( -1.214 0.000 -4.917) 5.065 4.774 ( -1.023 0.000 -5.365) 5.462 4.848 ( 6.252 0.000 3.394) 7.114 4.915 ( 7.097 0.000 6.347) 9.521 4.923 ( -0.471 0.000 -0.491) 0.680 4.960 ( 1.993 0.000 -2.124) 2.913 4.983 ( 6.330 0.000 7.929) 10.146 5.025 ( 3.405 0.000 5.845) 6.765 5.050 ( 0.299 0.000 4.001) 4.013 5.103 ( -0.375 0.000 1.521) 1.567 5.157 ( 2.272 0.000 0.770) 2.399 5.190 ( 4.783 0.000 5.841) 7.549 5.224 ( -2.308 0.000 1.184) 2.594 5.294 ( 3.751 0.000 1.220) 3.945 5.316 ( 1.865 0.000 2.321) 2.977 5.338 ( -4.093 0.000 4.045) 5.755 5.375 ( 0.097 0.000 -0.219) 0.239 5.391 ( -1.483 0.000 3.570) 3.865 5.404 ( -4.243 0.000 2.452) 4.900 5.455 ( -7.016 0.000 3.492) 7.837 5.522 ( 1.849 0.000 -2.914) 3.451 5.571 ( -2.269 0.000 -0.453) 2.313 5.659 ( -1.630 0.000 -4.585) 4.866 5.695 ( -3.609 0.000 -2.964) 4.670 5.719 ( 3.607 0.000 -1.280) 3.828 5.786 ( -2.501 0.000 -3.252) 4.103 5.808 ( 3.247 0.000 1.979) 3.802 5.862 ( -1.119 0.000 0.812) 1.383 5.907 ( 3.736 0.000 4.779) 6.066 5.945 ( -0.301 0.000 4.163) 4.174 5.977 ( 0.822 0.000 3.637) 3.729 6.004 ( -2.409 0.000 2.263) 3.305 6.089 ( 2.519 0.000 -2.307) 3.416 6.105 ( 0.922 0.000 -2.402) 2.573 6.234 ( 2.258 0.000 1.403) 2.658 6.248 ( 0.515 0.000 1.587) 1.668 6.286 ( 7.188 0.000 -2.951) 7.770 6.364 ( 1.393 0.000 1.670) 2.175 6.470 ( 0.943 0.000 -0.297) 0.989 6.542 ( 3.256 0.000 2.901) 4.361 6.554 ( -4.472 0.000 6.401) 7.808 6.571 ( 1.744 0.000 6.719) 6.942 6.680 ( 4.678 0.000 2.420) 5.267 6.769 ( 3.168 0.000 -1.537) 3.522 6.825 ( -8.012 0.000 2.949) 8.537 6.861 ( -4.327 0.000 1.285) 4.514 7.019 ( 1.014 0.000 -0.619) 1.188 7.092 ( -6.466 0.000 2.164) 6.819 7.096 ( 4.914 0.000 -2.019) 5.312 7.191 ( -2.375 0.000 0.278) 2.392 7.315 ( -5.767 0.000 0.543) 5.792 7.345 ( -6.021 0.000 -2.554) 6.540 7.377 ( 7.419 0.000 -4.597) 8.728 7.605 ( -13.949 0.000 -5.095) 14.850 7.757 ( 4.195 0.000 0.075) 4.195 7.889 ( -8.741 0.000 -2.365) 9.056 7.974 ( 6.069 0.000 -4.408) 7.501 8.082 ( -4.583 0.000 -3.429) 5.724 8.204 ( 2.629 0.000 -1.096) 2.849 8.242 ( -1.007 0.000 -0.713) 1.233 8.346 ( 8.499 0.000 -6.955) 10.982 8.535 ( -9.846 0.000 -11.881) 15.430 14.554 ( 1.083 0.000 1.852) 2.146 14.564 ( 1.782 0.000 1.404) 2.269 14.577 ( -1.208 0.000 2.253) 2.556 14.600 ( -1.769 0.000 1.771) 2.503 14.678 ( 2.194 0.000 -1.271) 2.536 14.701 ( 1.532 0.000 -1.371) 2.056 14.722 ( -2.093 0.000 -1.096) 2.363 14.728 ( -1.113 0.000 -0.862) 1.408 14.948 ( 0.373 0.000 0.184) 0.416 14.949 ( 0.113 0.000 0.330) 0.348 14.956 ( -0.535 0.000 0.194) 0.569 14.960 ( -0.769 0.000 0.109) 0.777 15.096 ( 0.806 0.000 0.604) 1.007 15.108 ( -0.406 0.000 0.157) 0.436 15.113 ( 1.015 0.000 0.065) 1.017 15.127 ( -0.458 0.000 -0.288) 0.541 18.325 ( 1.079 0.000 3.025) 3.212 18.350 ( -1.383 0.000 3.213) 3.498 18.408 ( 1.090 0.000 -0.570) 1.230 18.430 ( -1.026 0.000 0.113) 1.033 18.470 ( 0.965 0.000 -2.181) 2.385 18.481 ( -0.251 0.000 -1.357) 1.380 18.541 ( 2.182 0.000 -3.235) 3.902 18.575 ( -1.079 0.000 -1.829) 2.124 18.726 ( 0.362 0.000 -2.945) 2.967 18.737 ( -0.746 0.000 -4.026) 4.095 18.791 ( 1.000 0.000 -3.491) 3.632 18.812 ( -0.950 0.000 -4.322) 4.425 18.941 ( 0.254 0.000 0.268) 0.369 18.956 ( -1.104 0.000 -0.140) 1.113 18.971 ( 0.182 0.000 0.508) 0.540 18.987 ( -1.353 0.000 0.299) 1.385 19.159 ( 0.128 0.000 1.400) 1.406 19.171 ( -1.022 0.000 1.070) 1.479 19.241 ( -0.060 0.000 -1.279) 1.281 19.247 ( -0.715 0.000 -1.402) 1.574 19.408 ( 1.109 0.000 1.975) 2.265 19.424 ( -0.477 0.000 2.207) 2.258 19.513 ( 2.434 0.000 -1.224) 2.725 19.549 ( -1.210 0.000 -1.553) 1.969 25.241 ( -0.083 0.000 -0.340) 0.350 25.246 ( -0.561 0.000 -0.366) 0.669 25.268 ( -0.183 0.000 -0.883) 0.901 25.268 ( -0.192 0.000 -0.818) 0.840 25.404 ( 0.582 0.000 1.554) 1.660 25.406 ( 0.366 0.000 1.551) 1.594 25.409 ( 0.632 0.000 1.346) 1.487 25.412 ( 0.328 0.000 1.201) 1.245 26.496 ( 3.599 0.000 -0.255) 3.608 26.547 ( 2.776 0.000 -1.654) 3.231 26.554 ( -1.955 0.000 -0.907) 2.155 26.581 ( -0.269 0.000 -2.373) 2.388 26.831 ( 2.899 0.000 4.408) 5.277 26.909 ( -4.553 0.000 5.101) 6.837 27.015 ( 3.505 0.000 0.236) 3.512 27.078 ( -2.283 0.000 1.271) 2.613 27.095 ( 5.258 0.000 -0.474) 5.279 27.149 ( 0.778 0.000 -2.137) 2.275 27.183 ( 7.673 0.000 -2.737) 8.147 27.233 ( 2.732 0.000 1.039) 2.923 27.313 ( -4.661 0.000 0.743) 4.720 27.334 ( 5.872 0.000 -3.424) 6.798 27.342 ( -7.680 0.000 -2.091) 7.960 27.472 ( -7.898 0.000 -2.340) 8.238 27.713 ( -0.709 0.000 9.857) 9.883 27.749 ( -4.007 0.000 8.591) 9.479 28.033 ( 5.617 0.000 -2.348) 6.088 28.169 ( -7.089 0.000 -1.906) 7.341 28.299 ( 1.654 0.000 7.132) 7.322 28.335 ( -1.829 0.000 6.133) 6.400 28.445 ( 3.418 0.000 -1.320) 3.664 28.543 ( -5.471 0.000 -1.415) 5.651 ======================= Grid point 49 (21/32) ======================= q-point: ( 0.00 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 0.000 3.060 15.321) 15.623 1.232 ( 0.000 -0.324 18.677) 18.680 1.265 ( 0.000 9.467 18.856) 21.099 1.521 ( 0.000 -14.180 9.978) 17.339 1.675 ( 0.000 8.664 12.726) 15.395 1.852 ( 0.000 1.497 5.963) 6.148 2.012 ( 0.000 -2.430 6.112) 6.577 2.107 ( 0.000 0.932 0.605) 1.112 2.134 ( 0.000 -0.423 -0.787) 0.893 2.197 ( 0.000 -9.080 -1.440) 9.193 2.281 ( 0.000 1.198 9.746) 9.820 2.291 ( 0.000 0.590 19.785) 19.793 2.435 ( 0.000 3.146 -4.529) 5.515 2.502 ( 0.000 -3.191 -3.556) 4.777 2.551 ( 0.000 3.625 1.251) 3.835 2.622 ( 0.000 -2.062 1.534) 2.570 2.664 ( 0.000 7.683 12.974) 15.078 2.698 ( 0.000 0.316 2.879) 2.897 2.757 ( 0.000 2.885 11.342) 11.703 2.781 ( 0.000 4.098 8.960) 9.853 2.830 ( 0.000 -2.303 9.904) 10.168 2.884 ( 0.000 -4.521 9.763) 10.759 2.958 ( 0.000 1.667 2.274) 2.820 3.035 ( 0.000 -2.350 -2.435) 3.385 3.135 ( 0.000 4.976 5.396) 7.340 3.167 ( 0.000 2.658 1.088) 2.872 3.216 ( 0.000 7.655 3.567) 8.446 3.270 ( 0.000 -2.364 1.255) 2.676 3.274 ( 0.000 -4.038 1.887) 4.457 3.315 ( 0.000 0.454 -0.584) 0.740 3.361 ( 0.000 -1.270 6.861) 6.978 3.368 ( 0.000 -2.194 -3.591) 4.209 3.460 ( 0.000 -3.106 -4.861) 5.768 3.516 ( 0.000 -12.317 5.253) 13.391 3.544 ( 0.000 4.552 -0.270) 4.560 3.688 ( 0.000 -7.367 1.049) 7.442 3.804 ( 0.000 1.711 -2.729) 3.221 3.823 ( 0.000 5.477 -2.414) 5.985 3.831 ( 0.000 -0.977 -0.614) 1.154 3.916 ( 0.000 -2.552 -1.952) 3.212 3.966 ( 0.000 3.041 0.175) 3.046 3.980 ( 0.000 1.037 10.920) 10.969 4.014 ( 0.000 -1.781 0.489) 1.847 4.037 ( 0.000 -3.555 10.484) 11.070 4.192 ( 0.000 3.990 0.516) 4.023 4.200 ( 0.000 4.020 -2.011) 4.495 4.275 ( 0.000 1.838 1.738) 2.530 4.294 ( 0.000 -3.659 -3.821) 5.290 4.331 ( 0.000 -0.545 2.192) 2.259 4.397 ( 0.000 0.362 5.648) 5.660 4.425 ( 0.000 5.745 -0.445) 5.763 4.456 ( 0.000 -2.006 0.968) 2.227 4.486 ( 0.000 -2.132 2.704) 3.443 4.512 ( 0.000 1.215 7.482) 7.580 4.565 ( 0.000 6.516 -6.451) 9.169 4.583 ( 0.000 -5.890 2.572) 6.427 4.597 ( 0.000 -2.262 2.730) 3.546 4.705 ( 0.000 -5.031 -5.989) 7.822 4.752 ( 0.000 2.307 2.639) 3.506 4.764 ( 0.000 2.273 -1.648) 2.808 4.785 ( 0.000 -1.176 -1.036) 1.568 4.799 ( 0.000 -0.555 -2.165) 2.236 4.839 ( 0.000 3.850 3.539) 5.229 4.852 ( 0.000 -0.405 0.252) 0.477 4.920 ( 0.000 -1.094 -4.707) 4.832 4.948 ( 0.000 -0.313 -0.436) 0.537 4.990 ( 0.000 -0.083 0.765) 0.770 5.008 ( 0.000 -1.130 -0.355) 1.185 5.106 ( 0.000 8.150 -0.655) 8.176 5.151 ( 0.000 5.265 -1.449) 5.460 5.229 ( 0.000 -2.559 -12.822) 13.075 5.248 ( 0.000 -3.650 0.665) 3.710 5.281 ( 0.000 0.823 -1.159) 1.421 5.303 ( 0.000 1.231 -3.251) 3.477 5.309 ( 0.000 -1.442 -4.325) 4.560 5.328 ( 0.000 -0.771 -3.063) 3.158 5.358 ( 0.000 0.664 -2.573) 2.657 5.431 ( 0.000 -4.932 -0.502) 4.958 5.507 ( 0.000 5.263 1.516) 5.477 5.562 ( 0.000 1.288 -2.438) 2.758 5.593 ( 0.000 -0.226 0.822) 0.852 5.633 ( 0.000 -5.145 -0.961) 5.234 5.723 ( 0.000 3.167 0.425) 3.195 5.756 ( 0.000 -0.030 0.470) 0.471 5.804 ( 0.000 1.251 -2.299) 2.617 5.843 ( 0.000 2.300 1.482) 2.736 5.888 ( 0.000 -5.577 0.181) 5.579 5.896 ( 0.000 -2.273 2.541) 3.409 5.930 ( 0.000 2.645 0.681) 2.731 6.016 ( 0.000 -4.963 4.233) 6.523 6.042 ( 0.000 1.403 3.511) 3.781 6.068 ( 0.000 0.043 0.714) 0.716 6.115 ( 0.000 2.291 -3.193) 3.931 6.129 ( 0.000 3.016 -2.370) 3.836 6.173 ( 0.000 -0.270 -6.207) 6.213 6.195 ( 0.000 -5.072 -0.378) 5.086 6.356 ( 0.000 0.461 -1.783) 1.842 6.396 ( 0.000 -3.496 -3.163) 4.714 6.572 ( 0.000 0.393 -5.313) 5.327 6.605 ( 0.000 -2.941 -4.352) 5.252 6.743 ( 0.000 4.868 1.820) 5.197 6.786 ( 0.000 -0.371 0.543) 0.657 6.880 ( 0.000 4.095 -0.864) 4.186 6.926 ( 0.000 -0.262 -4.132) 4.140 7.256 ( 0.000 4.081 3.023) 5.079 7.323 ( 0.000 4.941 0.558) 4.973 7.338 ( 0.000 -3.357 2.907) 4.441 7.398 ( 0.000 -2.681 0.756) 2.786 7.461 ( 0.000 6.243 2.174) 6.611 7.504 ( 0.000 3.611 0.339) 3.627 7.589 ( 0.000 -6.606 5.934) 8.880 7.706 ( 0.000 -11.107 1.927) 11.273 7.929 ( 0.000 6.860 0.506) 6.879 7.985 ( 0.000 -2.261 3.076) 3.818 8.000 ( 0.000 2.824 2.529) 3.791 8.089 ( 0.000 -0.734 2.000) 2.131 8.128 ( 0.000 2.890 0.832) 3.007 8.282 ( 0.000 -11.503 -5.030) 12.555 8.682 ( 0.000 6.009 -12.008) 13.427 8.765 ( 0.000 -2.108 -13.674) 13.836 14.517 ( 0.000 0.287 1.747) 1.771 14.525 ( 0.000 -0.512 1.664) 1.741 14.553 ( 0.000 0.612 1.123) 1.279 14.564 ( 0.000 -0.443 0.936) 1.036 14.693 ( 0.000 0.314 -0.912) 0.964 14.704 ( 0.000 -0.682 -1.183) 1.365 14.748 ( 0.000 0.625 -2.013) 2.107 14.758 ( 0.000 -0.355 -2.172) 2.201 14.966 ( 0.000 0.060 1.618) 1.619 14.967 ( 0.000 -0.007 1.451) 1.451 15.008 ( 0.000 0.231 0.148) 0.275 15.008 ( 0.000 0.023 0.289) 0.290 15.021 ( 0.000 0.217 0.648) 0.684 15.029 ( 0.000 -0.268 1.100) 1.132 15.118 ( 0.000 0.655 -1.728) 1.848 15.129 ( 0.000 -0.405 -1.549) 1.601 18.347 ( 0.000 0.251 -0.349) 0.430 18.357 ( 0.000 -0.646 0.363) 0.741 18.369 ( 0.000 0.756 1.017) 1.267 18.411 ( 0.000 -2.775 0.648) 2.850 18.440 ( 0.000 1.065 -0.835) 1.353 18.465 ( 0.000 -1.501 0.515) 1.587 18.494 ( 0.000 2.580 1.264) 2.873 18.541 ( 0.000 -1.536 1.503) 2.149 18.737 ( 0.000 -0.413 -3.903) 3.925 18.742 ( 0.000 -1.036 -4.873) 4.982 18.788 ( 0.000 0.766 -3.648) 3.727 18.797 ( 0.000 -0.036 -4.342) 4.342 18.983 ( 0.000 0.207 0.166) 0.265 18.995 ( 0.000 -0.997 0.587) 1.157 19.019 ( 0.000 1.200 -0.126) 1.206 19.049 ( 0.000 -1.458 -0.641) 1.593 19.210 ( 0.000 0.042 1.056) 1.057 19.216 ( 0.000 -0.737 1.458) 1.634 19.284 ( 0.000 0.884 -0.675) 1.112 19.294 ( 0.000 -0.109 -1.699) 1.702 19.362 ( 0.000 1.092 0.387) 1.159 19.392 ( 0.000 -1.394 1.282) 1.894 19.460 ( 0.000 4.650 -2.349) 5.210 19.529 ( 0.000 -1.979 -2.549) 3.227 25.293 ( 0.000 0.132 0.614) 0.628 25.297 ( 0.000 -0.239 0.456) 0.515 25.307 ( 0.000 0.018 0.467) 0.467 25.307 ( 0.000 -0.049 0.278) 0.282 25.336 ( 0.000 0.226 0.884) 0.913 25.339 ( 0.000 -0.081 0.920) 0.923 25.344 ( 0.000 0.357 0.681) 0.769 25.352 ( 0.000 -0.331 0.533) 0.628 26.362 ( 0.000 2.022 1.352) 2.432 26.410 ( 0.000 -2.273 0.639) 2.361 26.468 ( 0.000 0.949 -1.820) 2.053 26.491 ( 0.000 -1.266 -1.589) 2.032 26.717 ( 0.000 1.993 2.508) 3.203 26.757 ( 0.000 -1.799 0.776) 1.960 26.906 ( 0.000 0.658 -3.933) 3.987 26.939 ( 0.000 3.005 -0.914) 3.141 26.942 ( 0.000 -2.614 -3.286) 4.199 27.037 ( 0.000 -5.420 3.249) 6.319 27.112 ( 0.000 7.222 -4.504) 8.511 27.243 ( 0.000 -3.801 -0.809) 3.886 27.403 ( 0.000 1.038 2.363) 2.581 27.432 ( 0.000 -1.336 5.823) 5.975 27.706 ( 0.000 5.091 8.885) 10.240 27.805 ( 0.000 -0.191 -2.392) 2.400 27.819 ( 0.000 -1.617 -1.309) 2.080 27.838 ( 0.000 -5.531 13.003) 14.131 28.089 ( 0.000 8.096 4.950) 9.489 28.163 ( 0.000 -0.300 10.007) 10.012 28.251 ( 0.000 1.215 1.371) 1.832 28.344 ( 0.000 -6.161 -0.383) 6.173 28.676 ( 0.000 2.533 -6.627) 7.095 28.725 ( 0.000 -1.988 -5.533) 5.880 ======================= Grid point 50 (22/32) ======================= q-point: ( 0.14 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( -0.089 3.164 13.377) 13.747 1.247 ( 0.430 5.411 15.110) 16.055 1.359 ( 9.520 1.059 13.611) 16.643 1.498 ( -3.496 -13.274 8.027) 15.901 1.691 ( 4.944 4.527 12.137) 13.865 1.889 ( 2.075 1.105 4.943) 5.473 2.012 ( 0.010 -2.829 6.304) 6.910 2.045 ( -5.175 1.549 -0.987) 5.491 2.118 ( -1.218 0.400 -1.000) 1.626 2.215 ( -6.415 1.221 5.902) 8.802 2.228 ( -0.162 -6.029 -3.568) 7.008 2.308 ( 0.272 -0.388 10.874) 10.885 2.392 ( -4.184 0.368 -2.584) 4.932 2.506 ( 1.446 -0.028 2.739) 3.097 2.564 ( 0.094 4.538 4.809) 6.612 2.603 ( -0.088 -0.727 -1.746) 1.893 2.681 ( -0.058 -1.310 2.094) 2.471 2.705 ( 1.044 2.224 6.841) 7.268 2.751 ( -0.185 6.945 11.740) 13.642 2.793 ( 1.399 1.328 9.060) 9.263 2.848 ( 0.620 2.608 7.565) 8.026 2.902 ( 1.539 -2.381 7.886) 8.380 2.928 ( -5.408 -3.912 7.255) 9.858 3.025 ( -1.452 -0.640 -2.675) 3.110 3.044 ( 2.484 -2.148 10.471) 10.974 3.125 ( -2.502 1.924 5.493) 6.335 3.168 ( -2.639 1.313 -0.539) 2.996 3.216 ( -0.274 5.177 0.628) 5.222 3.260 ( -2.296 2.358 3.309) 4.667 3.370 ( -1.743 -2.682 -0.821) 3.302 3.406 ( 6.746 3.436 1.388) 7.697 3.440 ( -1.768 2.615 -0.377) 3.179 3.485 ( 3.046 -1.261 1.882) 3.796 3.504 ( -3.756 -1.606 -0.907) 4.185 3.621 ( 5.937 -10.926 0.121) 12.435 3.694 ( -1.579 1.123 -3.456) 3.962 3.740 ( -2.804 -2.954 2.107) 4.586 3.744 ( -0.492 -1.687 -0.010) 1.757 3.791 ( -0.548 0.195 -3.968) 4.011 3.923 ( -0.241 0.340 2.266) 2.304 3.927 ( -1.132 0.691 2.709) 3.016 3.960 ( -0.679 -3.334 5.563) 6.521 4.079 ( -1.638 0.782 1.168) 2.159 4.113 ( 1.572 -1.621 3.359) 4.047 4.147 ( 4.453 0.323 0.829) 4.541 4.236 ( 3.820 0.125 1.069) 3.969 4.312 ( -0.239 2.289 -0.447) 2.345 4.333 ( -0.934 0.053 8.586) 8.637 4.347 ( 1.816 2.589 -2.055) 3.772 4.398 ( 0.972 -0.302 -2.281) 2.497 4.434 ( -1.613 2.001 3.194) 4.100 4.453 ( 3.111 0.232 3.045) 4.360 4.496 ( -2.377 -2.028 0.070) 3.125 4.524 ( 0.810 -3.128 3.073) 4.459 4.556 ( 7.334 2.307 0.680) 7.719 4.636 ( -0.092 -0.944 -0.122) 0.957 4.649 ( 4.368 -0.444 2.262) 4.939 4.715 ( -1.216 -0.623 -4.189) 4.406 4.719 ( -0.178 -0.503 -2.610) 2.664 4.749 ( 0.990 1.224 -3.976) 4.276 4.780 ( -2.470 0.323 -0.805) 2.618 4.806 ( -0.999 -0.427 2.985) 3.176 4.837 ( 2.292 0.475 1.487) 2.773 4.847 ( -1.624 -0.684 -1.060) 2.057 4.891 ( 3.405 -0.858 -2.690) 4.424 4.898 ( -1.716 2.683 -3.512) 4.741 5.003 ( -1.925 0.824 -0.425) 2.136 5.068 ( 0.523 3.338 -3.749) 5.047 5.132 ( 2.535 0.203 -3.304) 4.169 5.161 ( 4.263 2.530 0.834) 5.027 5.190 ( -3.335 -0.852 -1.916) 3.940 5.256 ( -0.584 1.621 -0.894) 1.941 5.299 ( 3.567 -0.794 -1.684) 4.024 5.327 ( -0.012 -1.476 -0.217) 1.492 5.361 ( 2.469 0.331 1.030) 2.696 5.363 ( 4.572 1.004 1.295) 4.857 5.401 ( 3.501 0.370 -6.597) 7.477 5.460 ( 2.920 -3.096 -1.309) 4.453 5.522 ( 1.612 2.789 -0.329) 3.238 5.588 ( 2.370 -2.236 -0.862) 3.371 5.601 ( -1.061 -0.812 0.452) 1.410 5.655 ( 4.131 -1.793 -0.839) 4.581 5.735 ( 0.580 2.880 -0.229) 2.947 5.778 ( 0.214 0.021 -1.144) 1.164 5.810 ( -0.229 -0.324 -5.736) 5.749 5.861 ( 0.435 -0.265 2.886) 2.931 5.895 ( 1.738 2.952 1.133) 3.608 5.916 ( 1.686 -3.698 0.335) 4.078 5.946 ( 0.286 -0.941 1.742) 2.000 6.000 ( 0.452 -3.598 3.897) 5.324 6.054 ( 0.894 1.383 3.132) 3.539 6.068 ( -1.689 4.011 0.250) 4.360 6.083 ( 1.088 0.858 -1.391) 1.963 6.142 ( 0.855 0.880 -1.090) 1.641 6.187 ( 1.230 0.118 -4.656) 4.818 6.207 ( 1.897 -5.057 0.065) 5.402 6.375 ( 2.028 -0.725 -0.534) 2.220 6.405 ( 0.259 -2.545 -3.352) 4.216 6.563 ( -0.989 0.217 -5.039) 5.140 6.596 ( -0.980 -2.410 -3.570) 4.417 6.720 ( -1.239 6.885 3.574) 7.856 6.795 ( 0.997 -1.168 0.754) 1.711 6.859 ( -1.230 3.760 -1.787) 4.341 6.936 ( -0.016 -0.977 -3.011) 3.165 7.160 ( -7.170 1.705 4.106) 8.436 7.270 ( -3.946 3.891 1.899) 5.858 7.307 ( -3.718 -1.104 1.827) 4.288 7.345 ( -4.649 2.737 0.533) 5.421 7.479 ( -2.322 0.274 0.585) 2.410 7.509 ( -2.288 -3.127 3.483) 5.210 7.579 ( -2.196 -5.602 5.124) 7.903 7.619 ( -2.541 -7.202 -0.330) 7.644 7.933 ( -0.872 8.236 -0.346) 8.289 7.965 ( 2.223 3.640 -0.200) 4.270 7.989 ( -4.206 2.186 3.649) 5.982 8.115 ( 2.729 -1.386 1.424) 3.376 8.167 ( 2.618 -0.543 -0.079) 2.675 8.239 ( -4.052 -7.940 -3.206) 9.473 8.575 ( -8.895 5.777 -11.837) 15.894 8.735 ( -4.030 -4.260 -14.406) 15.554 14.517 ( 0.395 0.080 1.484) 1.538 14.529 ( 0.165 -0.139 1.463) 1.479 14.567 ( 1.710 0.186 1.397) 2.216 14.586 ( 1.408 -0.165 1.839) 2.321 14.664 ( -1.267 -0.240 -1.492) 1.972 14.706 ( -1.648 -0.151 -1.514) 2.243 14.739 ( 0.408 0.145 -1.338) 1.406 14.768 ( 0.058 -0.018 -1.947) 1.948 14.959 ( -0.649 0.080 1.250) 1.411 14.961 ( -0.577 -0.053 1.163) 1.299 14.986 ( -0.874 -0.079 0.309) 0.930 14.990 ( -1.061 0.103 0.368) 1.128 15.051 ( 1.891 -0.072 0.615) 1.990 15.056 ( 1.598 0.282 0.813) 1.815 15.118 ( 0.002 0.549 -1.415) 1.518 15.130 ( 0.039 -0.325 -1.300) 1.341 18.324 ( -1.070 0.558 1.966) 2.307 18.351 ( -0.194 -1.317 -0.047) 1.332 18.392 ( 1.192 0.085 0.672) 1.371 18.426 ( 0.663 -1.181 0.562) 1.466 18.441 ( 0.505 0.526 -1.637) 1.792 18.464 ( 0.083 -0.035 -0.115) 0.146 18.507 ( 1.118 1.786 0.141) 2.112 18.551 ( 0.845 -1.264 1.069) 1.859 18.724 ( -0.716 -0.720 -3.336) 3.487 18.746 ( -0.053 -0.805 -4.739) 4.807 18.794 ( 0.476 0.167 -3.926) 3.958 18.795 ( -0.197 0.102 -4.351) 4.357 18.971 ( -1.170 0.017 0.490) 1.268 18.980 ( -1.253 -0.658 0.412) 1.474 19.012 ( -0.602 0.477 -0.070) 0.771 19.045 ( -0.491 -0.521 -0.938) 1.180 19.195 ( -1.234 0.102 1.471) 1.923 19.207 ( -0.949 -0.679 1.235) 1.699 19.276 ( -0.786 0.741 -0.888) 1.398 19.285 ( -0.818 -0.098 -1.639) 1.834 19.375 ( 1.122 0.953 0.789) 1.671 19.403 ( 0.877 -1.005 1.416) 1.946 19.466 ( 0.733 4.142 -1.835) 4.589 19.534 ( 0.407 -2.073 -2.253) 3.089 25.274 ( -1.280 0.167 0.238) 1.313 25.283 ( -1.290 -0.229 0.331) 1.351 25.290 ( -1.045 -0.053 -0.095) 1.051 25.293 ( -0.945 0.017 0.017) 0.946 25.357 ( 1.596 0.146 1.098) 1.943 25.361 ( 1.499 -0.013 1.157) 1.893 25.364 ( 1.545 0.198 0.976) 1.838 25.369 ( 1.382 -0.206 0.786) 1.603 26.385 ( 2.150 1.796 0.992) 2.971 26.428 ( 1.723 -1.965 0.501) 2.661 26.484 ( 1.515 -0.071 -2.241) 2.706 26.528 ( 3.439 -0.022 -1.702) 3.837 26.750 ( 2.331 1.643 3.583) 4.579 26.813 ( 5.120 -2.332 1.139) 5.740 26.917 ( 1.381 0.346 -1.801) 2.296 26.953 ( 1.567 -2.738 -1.583) 3.530 26.971 ( 2.849 2.508 -0.655) 3.851 27.058 ( 2.432 -3.375 0.367) 4.176 27.103 ( -0.705 5.901 -4.851) 7.671 27.221 ( -1.748 -2.008 -0.858) 2.797 27.375 ( -2.619 0.560 1.046) 2.875 27.411 ( -2.371 -2.360 4.281) 5.433 27.616 ( -6.330 4.063 4.741) 8.891 27.701 ( -5.988 -3.177 0.137) 6.780 27.838 ( -0.481 -2.064 9.287) 9.526 27.910 ( 3.042 -0.013 2.593) 3.997 28.029 ( -5.531 6.448 5.573) 10.160 28.172 ( 1.169 -0.888 8.161) 8.292 28.269 ( 1.163 1.377 2.777) 3.311 28.345 ( 0.189 -4.310 0.406) 4.333 28.627 ( -5.252 2.033 -6.863) 8.878 28.692 ( -2.723 -1.746 -4.134) 5.249 ======================= Grid point 51 (23/32) ======================= q-point: ( 0.29 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 0.605 7.606 9.656) 12.307 1.311 ( 4.542 -1.687 2.846) 5.619 1.406 ( -1.421 -9.856 5.970) 11.610 1.603 ( 10.002 -2.832 4.679) 11.400 1.767 ( -2.446 6.348 4.131) 7.959 1.871 ( -2.588 -0.590 1.495) 3.046 1.946 ( -2.244 2.201 -1.193) 3.362 1.993 ( -4.385 -2.274 -0.912) 5.023 2.073 ( -1.384 1.315 4.556) 4.939 2.147 ( 2.902 -0.127 6.466) 7.089 2.229 ( -1.222 -2.677 -5.159) 5.940 2.268 ( -4.849 -3.996 -2.491) 6.760 2.330 ( 1.505 1.107 4.802) 5.152 2.444 ( -2.246 -0.593 -1.254) 2.640 2.536 ( -6.838 3.904 1.639) 8.042 2.582 ( -2.793 0.229 -2.494) 3.752 2.651 ( -3.856 -2.478 6.374) 7.851 2.721 ( 1.300 -1.423 6.816) 7.083 2.748 ( -2.639 -0.000 9.767) 10.117 2.825 ( -0.245 1.747 6.397) 6.636 2.883 ( 2.212 0.382 12.966) 13.159 2.910 ( 4.747 3.778 4.560) 7.590 2.970 ( 2.356 3.805 6.257) 7.693 2.989 ( 3.261 -2.281 2.980) 4.971 3.079 ( 1.060 -0.686 3.450) 3.674 3.126 ( -0.651 2.903 -1.114) 3.176 3.172 ( 0.522 -1.645 6.766) 6.983 3.199 ( 0.239 1.907 4.124) 4.550 3.281 ( 1.840 4.858 3.042) 6.020 3.352 ( -0.933 -0.593 -0.629) 1.272 3.361 ( 1.116 -4.811 -0.879) 5.016 3.392 ( -7.043 -0.998 2.477) 7.532 3.453 ( 2.561 -3.395 2.183) 4.780 3.576 ( -4.921 2.435 -1.519) 5.697 3.643 ( 4.324 6.561 0.634) 7.883 3.690 ( 4.004 1.222 0.494) 4.216 3.728 ( 0.382 0.525 -5.620) 5.657 3.782 ( 3.271 -1.755 2.058) 4.244 3.820 ( 2.880 2.126 2.130) 4.166 3.883 ( -2.558 0.831 0.727) 2.786 3.940 ( 0.265 -2.173 3.452) 4.088 4.047 ( -1.496 -4.874 5.895) 7.794 4.090 ( 1.457 -2.275 0.025) 2.702 4.109 ( 5.410 -3.294 5.650) 8.488 4.162 ( -0.186 -1.399 -5.096) 5.288 4.236 ( -1.399 -2.765 0.105) 3.101 4.271 ( -0.073 3.090 1.345) 3.371 4.338 ( -2.759 3.746 -0.364) 4.667 4.345 ( -1.492 -2.305 -0.665) 2.826 4.409 ( 1.080 0.999 0.829) 1.689 4.448 ( -1.168 -1.816 -0.132) 2.163 4.463 ( 0.753 -1.974 -1.374) 2.520 4.532 ( 2.346 -0.592 2.406) 3.412 4.542 ( -1.764 -0.654 -3.176) 3.691 4.607 ( -0.390 -0.374 -2.270) 2.333 4.680 ( 5.467 2.856 4.217) 7.472 4.684 ( -0.270 1.691 -1.674) 2.395 4.710 ( 0.053 -0.718 0.441) 0.844 4.747 ( 2.564 -1.495 0.592) 3.026 4.759 ( 1.676 -0.768 -3.630) 4.071 4.773 ( 2.846 -1.235 -0.420) 3.131 4.808 ( -2.077 2.257 -7.779) 8.362 4.870 ( 3.925 -1.900 -1.067) 4.489 4.882 ( 2.214 0.113 -1.103) 2.477 4.927 ( 3.645 1.694 2.255) 4.609 4.942 ( 1.501 1.025 -1.721) 2.504 4.992 ( 3.944 -0.698 1.427) 4.252 5.095 ( -1.997 -0.367 -0.392) 2.068 5.130 ( 3.358 2.694 0.250) 4.313 5.174 ( 3.049 0.079 -3.062) 4.322 5.233 ( 0.180 1.220 4.125) 4.306 5.278 ( 0.643 0.714 1.174) 1.517 5.301 ( -0.662 -0.502 3.539) 3.635 5.351 ( 0.767 0.211 1.378) 1.591 5.400 ( 0.684 1.187 1.794) 2.257 5.414 ( 1.174 1.068 2.287) 2.784 5.488 ( 0.199 0.423 -0.708) 0.848 5.498 ( 3.645 2.125 -5.078) 6.602 5.550 ( -0.740 -2.623 1.144) 2.956 5.581 ( 0.506 -1.033 -2.665) 2.902 5.631 ( -3.017 -1.271 0.667) 3.341 5.678 ( -2.217 -4.834 -2.045) 5.698 5.715 ( -0.343 -0.604 1.085) 1.288 5.775 ( -0.579 0.082 -0.018) 0.585 5.806 ( 3.816 0.427 -1.690) 4.196 5.858 ( 0.029 1.873 1.538) 2.423 5.912 ( -2.007 1.190 -0.574) 2.403 5.931 ( 0.604 -0.236 2.225) 2.317 5.966 ( 2.166 0.611 2.513) 3.374 6.025 ( 0.094 0.046 0.948) 0.954 6.079 ( 2.306 0.123 2.678) 3.536 6.094 ( 3.029 3.987 -0.409) 5.023 6.142 ( 4.647 0.486 -0.477) 4.696 6.179 ( 2.327 -1.773 1.486) 3.281 6.225 ( 3.753 1.182 -2.452) 4.636 6.265 ( 3.749 -3.100 0.537) 4.894 6.422 ( 3.332 -0.736 -0.350) 3.431 6.452 ( 4.966 -2.570 1.240) 5.727 6.528 ( -2.451 0.703 -4.033) 4.771 6.576 ( -0.695 -2.155 -1.729) 2.849 6.705 ( -0.942 7.271 4.908) 8.823 6.826 ( 0.771 -2.550 2.787) 3.855 6.845 ( 0.119 3.087 -1.700) 3.526 6.919 ( -0.844 -1.874 -0.978) 2.276 7.039 ( -4.737 0.707 1.223) 4.943 7.162 ( -6.383 3.379 0.944) 7.283 7.198 ( -8.697 -2.648 4.824) 10.291 7.218 ( -4.785 -0.979 1.271) 5.047 7.401 ( -2.715 0.333 -1.756) 3.251 7.434 ( -5.283 0.867 0.742) 5.405 7.507 ( -4.610 -1.236 2.291) 5.294 7.592 ( -4.337 -6.856 -3.256) 8.742 7.851 ( -3.996 3.071 1.605) 5.289 7.937 ( -1.235 -0.758 -1.747) 2.270 8.016 ( -4.801 5.114 -0.240) 7.018 8.134 ( 4.778 -0.408 -1.441) 5.008 8.184 ( 1.334 -4.156 -2.603) 5.082 8.232 ( 2.402 0.880 -0.291) 2.575 8.396 ( -8.645 9.231 -10.085) 16.176 8.612 ( -7.866 -8.240 -13.991) 18.042 14.534 ( 1.243 0.044 1.390) 1.866 14.536 ( 0.623 -0.043 1.493) 1.618 14.595 ( -0.620 -0.078 2.794) 2.863 14.606 ( 1.719 0.084 2.278) 2.855 14.663 ( 0.856 -0.266 -1.997) 2.189 14.670 ( -1.024 -0.046 -2.086) 2.324 14.740 ( -0.438 -0.103 -0.814) 0.930 14.757 ( -1.157 0.058 -1.528) 1.917 14.946 ( -0.481 -0.029 0.602) 0.772 14.950 ( -0.394 -0.090 0.781) 0.880 14.972 ( -0.690 0.162 0.183) 0.732 14.974 ( -0.619 -0.059 0.094) 0.629 15.082 ( 1.107 0.333 0.847) 1.433 15.086 ( 1.549 -0.085 0.469) 1.621 15.116 ( -0.149 0.327 -0.718) 0.803 15.130 ( -0.048 -0.170 -0.766) 0.786 18.316 ( 0.209 0.416 2.915) 2.952 18.352 ( 0.153 -1.139 0.572) 1.283 18.401 ( -0.179 0.410 0.909) 1.013 18.423 ( -0.738 -1.097 1.954) 2.359 18.461 ( 1.505 0.941 -2.733) 3.259 18.485 ( 1.583 -0.233 -2.914) 3.325 18.526 ( 0.685 2.110 -1.152) 2.500 18.567 ( 0.531 -1.261 -0.206) 1.384 18.717 ( 0.046 -0.501 -2.469) 2.520 18.740 ( -0.449 -0.640 -4.321) 4.391 18.790 ( -0.141 0.577 -3.952) 3.997 18.803 ( 0.343 -0.897 -4.378) 4.482 18.944 ( -1.378 -0.300 1.066) 1.768 18.954 ( -1.329 -0.617 0.214) 1.481 19.000 ( -0.501 0.377 -0.218) 0.664 19.030 ( -1.022 0.627 -1.191) 1.691 19.170 ( -1.121 0.146 1.792) 2.119 19.184 ( -1.244 -0.657 1.358) 1.956 19.257 ( -0.970 0.472 -1.305) 1.693 19.266 ( -1.016 -0.028 -1.445) 1.767 19.398 ( 1.081 0.772 1.466) 1.978 19.419 ( 0.608 -0.441 1.776) 1.929 19.490 ( 1.632 2.591 -1.359) 3.351 19.541 ( 0.279 -1.828 -1.800) 2.580 25.252 ( -0.861 0.197 -0.118) 0.891 25.259 ( -1.047 -0.239 -0.037) 1.074 25.274 ( -0.567 -0.123 -0.597) 0.833 25.277 ( -0.635 0.038 -0.492) 0.804 25.386 ( 1.321 0.123 1.375) 1.911 25.389 ( 1.284 -0.037 1.388) 1.892 25.392 ( 1.194 0.135 1.278) 1.754 25.396 ( 1.221 -0.087 1.015) 1.591 26.438 ( 3.065 1.339 0.781) 3.435 26.474 ( 2.837 -1.653 0.173) 3.288 26.519 ( 1.703 -0.957 -1.766) 2.633 26.596 ( 2.348 1.442 -2.655) 3.826 26.773 ( 0.956 -1.078 3.737) 4.006 26.908 ( -0.420 -2.761 3.564) 4.528 26.953 ( 6.860 -0.645 -0.457) 6.906 27.021 ( 3.574 2.670 1.503) 4.707 27.057 ( 4.880 0.094 -1.121) 5.008 27.108 ( 3.072 3.057 -4.974) 6.597 27.136 ( 4.878 0.574 -1.322) 5.087 27.191 ( -1.003 0.231 -1.398) 1.736 27.314 ( -3.073 -0.969 -1.951) 3.767 27.343 ( -4.196 -2.977 2.263) 5.621 27.485 ( -7.128 1.843 1.513) 7.516 27.585 ( -5.908 -2.174 -0.813) 6.347 27.798 ( -3.107 0.330 9.789) 10.275 27.896 ( -7.297 3.714 7.168) 10.882 27.952 ( 1.938 -0.234 1.175) 2.279 28.195 ( 0.129 -1.835 5.771) 6.057 28.298 ( 2.177 2.025 4.352) 5.270 28.350 ( 0.389 -2.002 2.517) 3.239 28.481 ( -8.368 0.248 -6.557) 10.634 28.633 ( -3.645 -0.500 -1.645) 4.030 ======================= Grid point 52 (24/32) ======================= q-point: ( 0.43 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 6.702 6.964 4.300) 10.579 1.355 ( -1.763 -1.328 -0.354) 2.236 1.420 ( 3.237 -6.300 -2.335) 7.458 1.547 ( -10.867 1.924 -4.754) 12.017 1.771 ( 4.810 -0.719 1.249) 5.021 1.866 ( -5.120 -0.641 -2.776) 5.860 1.918 ( 0.835 1.732 -1.809) 2.639 1.930 ( 0.614 0.344 -0.044) 0.705 2.108 ( 3.603 -1.873 4.006) 5.704 2.156 ( -0.620 -0.723 0.098) 0.957 2.230 ( -0.480 0.078 -1.329) 1.415 2.238 ( -0.663 -0.206 2.725) 2.813 2.376 ( 3.226 0.269 -4.568) 5.599 2.437 ( 0.238 2.738 1.717) 3.241 2.442 ( -0.475 0.297 -7.433) 7.454 2.504 ( -4.373 0.183 -2.804) 5.198 2.582 ( -2.307 -4.158 8.491) 9.732 2.622 ( -6.034 -4.368 10.745) 13.074 2.752 ( 1.456 0.159 9.032) 9.150 2.796 ( -2.119 1.310 9.850) 10.160 2.931 ( 2.094 2.745 9.780) 10.372 2.969 ( -1.707 1.991 5.755) 6.324 2.989 ( 2.572 0.167 7.836) 8.249 3.035 ( 0.149 -3.721 7.782) 8.627 3.091 ( 0.310 0.097 3.907) 3.920 3.118 ( -1.166 -3.137 0.399) 3.370 3.195 ( -3.060 0.328 2.066) 3.707 3.215 ( 1.983 1.728 -0.883) 2.775 3.273 ( 3.151 3.281 3.002) 5.450 3.337 ( 4.555 -0.978 2.038) 5.085 3.404 ( -0.053 2.282 3.247) 3.969 3.438 ( -3.410 1.806 0.996) 3.985 3.467 ( 5.009 -0.353 2.919) 5.808 3.516 ( 1.244 -2.788 3.201) 4.423 3.663 ( 2.565 1.736 -0.136) 3.100 3.714 ( -2.065 1.378 -2.301) 3.385 3.749 ( -3.340 -1.574 -4.386) 5.733 3.785 ( -5.407 2.481 0.485) 5.969 3.876 ( 2.501 1.394 0.839) 2.984 3.884 ( -0.732 1.435 2.778) 3.211 3.955 ( 5.829 3.385 -0.777) 6.785 4.013 ( 1.650 -4.209 -1.254) 4.692 4.105 ( 3.820 -0.255 4.540) 5.939 4.199 ( 2.674 -2.950 0.665) 4.037 4.216 ( -1.284 0.124 3.527) 3.756 4.230 ( -4.249 3.180 -1.068) 5.414 4.257 ( 3.118 -0.417 -4.382) 5.395 4.296 ( -0.034 -0.342 4.473) 4.486 4.326 ( -1.125 -2.042 -3.810) 4.466 4.380 ( -2.992 1.827 -0.760) 3.587 4.403 ( -1.005 3.757 -1.276) 4.093 4.456 ( -2.569 -0.793 -6.902) 7.407 4.526 ( 2.356 -1.509 -2.942) 4.060 4.569 ( 0.047 -5.045 -3.650) 6.227 4.612 ( -0.028 0.868 -1.382) 1.632 4.621 ( -2.778 0.523 -2.477) 3.758 4.741 ( 2.435 0.441 -0.189) 2.482 4.757 ( -0.320 0.408 -6.546) 6.567 4.772 ( -0.433 -0.031 -6.199) 6.214 4.781 ( -0.328 0.479 -5.315) 5.347 4.796 ( 5.885 -3.081 1.027) 6.722 4.874 ( 2.631 0.475 2.296) 3.525 4.923 ( 2.233 -3.046 1.073) 3.926 4.944 ( 4.253 -2.071 4.998) 6.881 4.971 ( 1.468 -1.093 -0.449) 1.884 5.000 ( -1.395 0.637 1.055) 1.861 5.069 ( 4.766 1.920 5.758) 7.717 5.122 ( 4.828 -1.630 4.379) 6.719 5.154 ( -3.089 1.655 7.423) 8.209 5.219 ( -2.599 -0.103 1.813) 3.171 5.247 ( 4.081 2.848 1.368) 5.161 5.289 ( 0.697 0.091 0.880) 1.126 5.308 ( 3.748 -0.503 1.718) 4.154 5.333 ( -1.605 -1.214 1.710) 2.641 5.359 ( -3.722 -1.485 3.880) 5.578 5.402 ( -3.246 1.237 0.923) 3.594 5.415 ( -4.269 0.707 2.112) 4.816 5.424 ( -7.320 -0.969 1.702) 7.577 5.572 ( 3.117 2.812 -2.468) 4.870 5.592 ( 1.661 -0.062 -0.200) 1.674 5.614 ( 0.117 -2.708 -1.952) 3.341 5.638 ( -2.635 0.014 -0.806) 2.756 5.765 ( 2.674 0.736 1.082) 2.977 5.783 ( 3.167 -1.414 1.447) 3.758 5.836 ( -2.553 2.686 -1.583) 4.030 5.852 ( -2.902 0.192 0.625) 2.975 5.905 ( 3.622 -0.662 3.081) 4.801 5.940 ( 0.088 -0.926 2.810) 2.960 5.986 ( -0.128 0.397 2.798) 2.829 5.993 ( -1.667 -0.511 1.271) 2.158 6.129 ( 1.871 1.479 0.236) 2.396 6.140 ( 0.981 2.505 -0.223) 2.699 6.221 ( 2.470 -0.898 1.223) 2.899 6.227 ( 2.222 -0.088 1.214) 2.534 6.323 ( 4.697 1.853 -4.975) 7.089 6.352 ( 3.498 -1.190 2.085) 4.243 6.483 ( -0.630 1.062 -1.783) 2.169 6.500 ( 1.530 -0.616 3.767) 4.112 6.542 ( 3.280 -2.239 3.024) 4.992 6.575 ( 0.256 -0.846 1.977) 2.165 6.691 ( 1.149 3.305 6.014) 6.958 6.770 ( -5.397 -3.190 6.062) 8.720 6.851 ( 1.143 3.836 0.469) 4.031 6.908 ( -3.279 1.791 0.788) 3.818 7.005 ( 1.925 -0.744 -1.192) 2.383 7.060 ( -3.968 -1.874 1.353) 4.592 7.101 ( 0.725 0.440 -4.254) 4.338 7.157 ( -1.572 -1.829 -0.159) 2.417 7.289 ( -4.824 -1.940 -2.414) 5.733 7.353 ( -8.469 0.650 -0.852) 8.536 7.428 ( 2.982 2.818 -3.391) 5.323 7.516 ( -4.116 -4.273 -2.144) 6.308 7.771 ( -2.052 0.423 1.516) 2.586 7.820 ( -6.671 -3.347 0.877) 7.515 8.062 ( 7.353 5.683 -6.602) 11.399 8.195 ( -0.052 0.748 -1.819) 1.967 8.237 ( -5.389 7.969 -7.490) 12.192 8.245 ( -0.820 0.749 -1.314) 1.720 8.302 ( 7.235 -2.722 -5.532) 9.506 8.452 ( -8.073 -7.379 -10.349) 15.058 14.552 ( 1.036 -0.059 1.817) 2.093 14.565 ( 1.812 0.056 1.425) 2.306 14.575 ( -1.190 -0.107 2.217) 2.518 14.602 ( -1.740 0.068 1.829) 2.525 14.681 ( 2.142 0.228 -1.372) 2.554 14.696 ( 1.642 -0.366 -1.201) 2.067 14.722 ( -1.562 0.009 -0.862) 1.784 14.726 ( -1.677 -0.096 -1.062) 1.987 14.942 ( 0.052 -0.207 0.461) 0.508 14.945 ( -0.178 -0.178 0.517) 0.575 14.962 ( -0.246 0.234 -0.075) 0.348 14.964 ( -0.404 0.186 -0.235) 0.503 15.099 ( 0.673 0.212 0.671) 0.974 15.108 ( 0.183 -0.009 0.369) 0.412 15.114 ( 0.412 0.120 -0.150) 0.454 15.126 ( -0.411 -0.074 -0.288) 0.508 18.329 ( 0.966 0.284 3.236) 3.389 18.348 ( -0.754 -0.187 2.580) 2.694 18.399 ( 0.257 -0.279 0.226) 0.441 18.409 ( -0.643 -1.132 0.550) 1.413 18.490 ( 1.259 1.241 -2.873) 3.373 18.504 ( 0.027 0.920 -2.635) 2.791 18.542 ( 1.228 0.397 -2.600) 2.903 18.565 ( -0.761 -0.959 -1.882) 2.245 18.723 ( 0.387 -0.233 -2.419) 2.460 18.731 ( -0.457 -0.381 -3.292) 3.346 18.794 ( 0.502 0.277 -3.794) 3.837 18.804 ( -0.314 -0.544 -4.188) 4.235 18.925 ( -0.351 -0.687 1.136) 1.373 18.931 ( -0.862 -0.801 0.569) 1.307 18.997 ( 0.240 0.869 -0.637) 1.104 19.009 ( -0.935 1.117 -1.065) 1.805 19.157 ( -0.203 -0.137 1.827) 1.843 19.163 ( -0.778 -0.505 1.628) 1.873 19.245 ( -0.238 0.238 -1.473) 1.511 19.249 ( -0.618 0.079 -1.440) 1.569 19.416 ( 0.706 0.422 1.930) 2.098 19.424 ( -0.091 0.010 2.020) 2.022 19.522 ( 1.378 0.770 -1.338) 2.070 19.540 ( -0.482 -0.808 -1.506) 1.775 25.242 ( -0.210 0.052 -0.303) 0.372 25.244 ( -0.458 -0.136 -0.279) 0.553 25.267 ( -0.116 -0.071 -0.872) 0.883 25.268 ( -0.248 0.003 -0.835) 0.871 25.406 ( 0.571 0.121 1.500) 1.610 25.407 ( 0.442 0.064 1.496) 1.562 25.409 ( 0.565 -0.005 1.343) 1.457 25.412 ( 0.333 -0.038 1.235) 1.280 26.497 ( 2.733 0.436 1.048) 2.960 26.531 ( 0.682 -0.595 -1.284) 1.571 26.536 ( 1.931 -1.554 0.736) 2.585 26.592 ( -2.278 0.279 -1.996) 3.042 26.821 ( 3.391 -0.040 1.761) 3.821 26.878 ( -2.155 -1.203 1.342) 2.809 27.072 ( 2.271 1.881 -1.544) 3.329 27.085 ( 3.225 1.005 -1.611) 3.742 27.119 ( 3.569 -0.824 -1.439) 3.936 27.158 ( -0.053 3.418 2.175) 4.052 27.215 ( 3.300 2.043 -0.981) 4.003 27.225 ( 0.668 -1.456 -0.345) 1.638 27.263 ( -2.087 -1.601 1.264) 2.919 27.308 ( 1.922 -2.416 -1.557) 3.458 27.354 ( -3.139 0.342 -1.272) 3.404 27.461 ( -6.825 -0.553 -0.695) 6.883 27.745 ( -1.353 1.558 8.886) 9.122 27.774 ( -4.371 1.688 8.076) 9.337 28.015 ( 4.999 -1.021 -1.044) 5.208 28.137 ( -6.136 -1.753 0.286) 6.388 28.319 ( 0.042 0.968 4.598) 4.700 28.336 ( -2.131 0.135 2.810) 3.529 28.433 ( 4.720 -0.775 0.022) 4.783 28.542 ( -5.493 -0.062 -0.108) 5.495 ======================= Grid point 63 (25/32) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( 0.000 0.000 12.788) 12.788 1.537 ( 0.000 0.000 11.869) 11.869 1.680 ( 0.000 0.000 4.639) 4.639 1.716 ( 0.000 0.000 21.538) 21.538 1.736 ( 0.000 0.000 -2.726) 2.726 1.752 ( 0.000 0.000 -2.245) 2.245 1.869 ( 0.000 0.000 -9.265) 9.265 2.058 ( 0.000 0.000 -8.314) 8.314 2.201 ( 0.000 0.000 -0.376) 0.376 2.283 ( 0.000 0.000 -4.829) 4.829 2.445 ( 0.000 0.000 7.134) 7.134 2.496 ( 0.000 0.000 1.859) 1.859 2.498 ( 0.000 0.000 -0.018) 0.018 2.502 ( 0.000 0.000 7.660) 7.660 2.537 ( 0.000 0.000 0.702) 0.702 2.611 ( 0.000 0.000 -2.778) 2.778 2.787 ( 0.000 0.000 6.852) 6.852 2.800 ( 0.000 0.000 4.309) 4.309 2.843 ( 0.000 0.000 3.805) 3.805 2.921 ( 0.000 0.000 -2.740) 2.740 2.936 ( 0.000 0.000 -1.636) 1.636 3.033 ( 0.000 0.000 0.018) 0.018 3.034 ( 0.000 0.000 -4.748) 4.748 3.052 ( 0.000 0.000 2.989) 2.989 3.115 ( 0.000 0.000 7.734) 7.734 3.116 ( 0.000 0.000 7.172) 7.172 3.212 ( 0.000 0.000 -1.053) 1.053 3.255 ( 0.000 0.000 -3.589) 3.589 3.341 ( 0.000 0.000 1.707) 1.707 3.360 ( 0.000 0.000 -0.471) 0.471 3.361 ( 0.000 0.000 -0.729) 0.729 3.434 ( 0.000 0.000 -5.166) 5.166 3.536 ( 0.000 0.000 17.533) 17.533 3.606 ( 0.000 0.000 8.578) 8.578 3.731 ( 0.000 0.000 17.778) 17.778 3.740 ( 0.000 0.000 -1.364) 1.364 3.774 ( 0.000 0.000 -1.239) 1.239 3.783 ( 0.000 0.000 -1.193) 1.193 3.877 ( 0.000 0.000 -5.889) 5.889 3.897 ( 0.000 0.000 1.940) 1.940 3.977 ( 0.000 0.000 -5.306) 5.306 4.110 ( 0.000 0.000 5.269) 5.269 4.153 ( 0.000 0.000 8.293) 8.293 4.158 ( 0.000 0.000 -2.858) 2.858 4.209 ( 0.000 0.000 1.149) 1.149 4.224 ( 0.000 0.000 -4.392) 4.392 4.232 ( 0.000 0.000 -1.603) 1.603 4.322 ( 0.000 0.000 1.812) 1.812 4.332 ( 0.000 0.000 9.745) 9.745 4.362 ( 0.000 0.000 -1.600) 1.600 4.484 ( 0.000 0.000 0.097) 0.097 4.496 ( 0.000 0.000 -24.026) 24.026 4.504 ( 0.000 0.000 3.068) 3.068 4.532 ( 0.000 0.000 11.777) 11.777 4.575 ( 0.000 0.000 0.002) 0.002 4.592 ( 0.000 0.000 6.804) 6.804 4.594 ( 0.000 0.000 -9.740) 9.740 4.627 ( 0.000 0.000 -5.591) 5.591 4.646 ( 0.000 0.000 5.770) 5.770 4.804 ( 0.000 0.000 2.058) 2.058 4.808 ( 0.000 0.000 3.729) 3.729 4.825 ( 0.000 0.000 -0.916) 0.916 4.838 ( 0.000 0.000 5.579) 5.579 4.895 ( 0.000 0.000 -2.836) 2.836 4.941 ( 0.000 0.000 -7.290) 7.290 4.975 ( 0.000 0.000 0.218) 0.218 4.977 ( 0.000 0.000 -1.432) 1.432 4.978 ( 0.000 0.000 0.202) 0.202 4.991 ( 0.000 0.000 -3.618) 3.618 5.009 ( 0.000 0.000 -6.087) 6.087 5.053 ( 0.000 0.000 11.622) 11.622 5.098 ( 0.000 0.000 -0.385) 0.385 5.244 ( 0.000 0.000 -8.387) 8.387 5.261 ( 0.000 0.000 -4.362) 4.362 5.283 ( 0.000 0.000 0.855) 0.855 5.333 ( 0.000 0.000 -6.935) 6.935 5.384 ( 0.000 0.000 1.533) 1.533 5.446 ( 0.000 0.000 -5.448) 5.448 5.474 ( 0.000 0.000 7.086) 7.086 5.543 ( 0.000 0.000 2.380) 2.380 5.625 ( 0.000 0.000 3.368) 3.368 5.657 ( 0.000 0.000 -0.802) 0.802 5.687 ( 0.000 0.000 2.096) 2.096 5.738 ( 0.000 0.000 -2.024) 2.024 5.754 ( 0.000 0.000 -3.708) 3.708 5.759 ( 0.000 0.000 -3.771) 3.771 5.910 ( 0.000 0.000 -0.247) 0.247 5.929 ( 0.000 0.000 2.730) 2.730 5.937 ( 0.000 0.000 -2.489) 2.489 6.005 ( 0.000 0.000 -5.132) 5.132 6.076 ( 0.000 0.000 6.307) 6.307 6.086 ( 0.000 0.000 0.987) 0.987 6.087 ( 0.000 0.000 -0.197) 0.197 6.171 ( 0.000 0.000 2.518) 2.518 6.173 ( 0.000 0.000 2.683) 2.683 6.204 ( 0.000 0.000 -5.287) 5.287 6.372 ( 0.000 0.000 2.876) 2.876 6.462 ( 0.000 0.000 -5.406) 5.406 6.539 ( 0.000 0.000 4.362) 4.362 6.637 ( 0.000 0.000 -4.836) 4.836 6.661 ( 0.000 0.000 3.414) 3.414 6.729 ( 0.000 0.000 -3.260) 3.260 6.793 ( 0.000 0.000 0.805) 0.805 6.829 ( 0.000 0.000 -2.985) 2.985 7.264 ( 0.000 0.000 1.228) 1.228 7.266 ( 0.000 0.000 1.475) 1.475 7.409 ( 0.000 0.000 0.491) 0.491 7.416 ( 0.000 0.000 0.701) 0.701 7.430 ( 0.000 0.000 -0.711) 0.711 7.432 ( 0.000 0.000 -1.987) 1.987 7.725 ( 0.000 0.000 0.922) 0.922 7.760 ( 0.000 0.000 -2.307) 2.307 7.976 ( 0.000 0.000 7.723) 7.723 8.054 ( 0.000 0.000 -1.625) 1.625 8.142 ( 0.000 0.000 7.396) 7.396 8.149 ( 0.000 0.000 5.241) 5.241 8.184 ( 0.000 0.000 10.424) 10.424 8.306 ( 0.000 0.000 -8.763) 8.763 8.332 ( 0.000 0.000 -9.995) 9.995 8.473 ( 0.000 0.000 -15.921) 15.921 14.551 ( 0.000 0.000 1.745) 1.745 14.564 ( 0.000 0.000 0.931) 0.931 14.564 ( 0.000 0.000 0.768) 0.768 14.576 ( 0.000 0.000 -0.467) 0.467 14.686 ( 0.000 0.000 0.642) 0.642 14.693 ( 0.000 0.000 -0.500) 0.500 14.702 ( 0.000 0.000 -1.365) 1.365 14.716 ( 0.000 0.000 -2.107) 2.107 14.992 ( 0.000 0.000 1.012) 1.012 14.997 ( 0.000 0.000 1.052) 1.052 15.005 ( 0.000 0.000 0.008) 0.008 15.007 ( 0.000 0.000 -0.439) 0.439 15.035 ( 0.000 0.000 1.186) 1.186 15.064 ( 0.000 0.000 1.757) 1.757 15.070 ( 0.000 0.000 -1.995) 1.995 15.100 ( 0.000 0.000 -1.756) 1.756 18.351 ( 0.000 0.000 1.022) 1.022 18.358 ( 0.000 0.000 -0.437) 0.437 18.361 ( 0.000 0.000 -0.571) 0.571 18.387 ( 0.000 0.000 -2.426) 2.426 18.449 ( 0.000 0.000 2.343) 2.343 18.480 ( 0.000 0.000 -0.228) 0.228 18.548 ( 0.000 0.000 3.057) 3.057 18.591 ( 0.000 0.000 0.833) 0.833 18.667 ( 0.000 0.000 -2.388) 2.388 18.696 ( 0.000 0.000 -0.789) 0.789 18.705 ( 0.000 0.000 -3.963) 3.963 18.716 ( 0.000 0.000 -2.394) 2.394 18.989 ( 0.000 0.000 0.543) 0.543 19.001 ( 0.000 0.000 -0.532) 0.532 19.030 ( 0.000 0.000 0.844) 0.844 19.048 ( 0.000 0.000 -0.949) 0.949 19.228 ( 0.000 0.000 1.130) 1.130 19.249 ( 0.000 0.000 0.762) 0.762 19.257 ( 0.000 0.000 -1.656) 1.656 19.264 ( 0.000 0.000 -0.509) 0.509 19.361 ( 0.000 0.000 0.196) 0.196 19.368 ( 0.000 0.000 -0.414) 0.414 19.446 ( 0.000 0.000 2.207) 2.207 19.496 ( 0.000 0.000 -2.638) 2.638 25.305 ( 0.000 0.000 0.453) 0.453 25.309 ( 0.000 0.000 0.365) 0.365 25.309 ( 0.000 0.000 -0.015) 0.015 25.313 ( 0.000 0.000 0.081) 0.081 25.346 ( 0.000 0.000 0.440) 0.440 25.349 ( 0.000 0.000 0.131) 0.131 25.355 ( 0.000 0.000 0.517) 0.517 25.360 ( 0.000 0.000 -0.011) 0.011 26.371 ( 0.000 0.000 1.817) 1.817 26.414 ( 0.000 0.000 -2.303) 2.303 26.447 ( 0.000 0.000 1.013) 1.013 26.476 ( 0.000 0.000 -1.682) 1.682 26.780 ( 0.000 0.000 4.682) 4.682 26.790 ( 0.000 0.000 1.028) 1.028 26.823 ( 0.000 0.000 -2.313) 2.313 26.878 ( 0.000 0.000 -4.872) 4.872 26.919 ( 0.000 0.000 0.185) 0.185 26.941 ( 0.000 0.000 -1.996) 1.996 27.311 ( 0.000 0.000 1.506) 1.506 27.341 ( 0.000 0.000 -1.294) 1.294 27.351 ( 0.000 0.000 12.876) 12.876 27.580 ( 0.000 0.000 6.938) 6.938 27.613 ( 0.000 0.000 -12.014) 12.014 27.717 ( 0.000 0.000 -6.125) 6.125 27.873 ( 0.000 0.000 5.358) 5.358 27.956 ( 0.000 0.000 -1.791) 1.791 28.167 ( 0.000 0.000 11.805) 11.805 28.305 ( 0.000 0.000 2.394) 2.394 28.404 ( 0.000 0.000 9.967) 9.967 28.447 ( 0.000 0.000 -0.685) 0.685 28.464 ( 0.000 0.000 -6.649) 6.649 28.600 ( 0.000 0.000 -8.720) 8.720 ======================= Grid point 64 (26/32) ======================= q-point: ( 0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( -7.924 0.000 8.771) 11.821 1.429 ( -2.585 0.000 7.688) 8.111 1.689 ( -2.654 0.000 5.351) 5.973 1.740 ( 2.409 0.000 4.180) 4.825 1.764 ( 2.882 0.000 12.939) 13.256 1.795 ( 5.283 0.000 -2.560) 5.871 1.902 ( 1.338 0.000 -6.348) 6.487 2.007 ( -5.507 0.000 -3.493) 6.521 2.133 ( -5.521 0.000 -3.984) 6.808 2.188 ( -6.698 0.000 -5.952) 8.960 2.423 ( -2.725 0.000 5.972) 6.564 2.446 ( -7.054 0.000 4.056) 8.137 2.466 ( -3.552 0.000 5.417) 6.478 2.545 ( -4.982 0.000 -3.391) 6.026 2.564 ( 2.842 0.000 2.723) 3.936 2.587 ( 5.523 0.000 0.039) 5.523 2.774 ( 0.425 0.000 5.312) 5.329 2.781 ( -2.883 0.000 3.081) 4.219 2.832 ( -1.268 0.000 4.176) 4.364 2.865 ( -1.997 0.000 0.011) 1.997 2.931 ( -0.402 0.000 -3.141) 3.166 3.003 ( -0.614 0.000 -1.336) 1.471 3.066 ( 1.051 0.000 1.640) 1.948 3.068 ( 2.632 0.000 0.084) 2.633 3.123 ( -0.580 0.000 3.804) 3.848 3.147 ( 1.078 0.000 5.536) 5.640 3.218 ( 1.876 0.000 -2.785) 3.358 3.225 ( -1.744 0.000 -0.731) 1.891 3.339 ( 0.496 0.000 2.536) 2.584 3.360 ( 1.958 0.000 6.179) 6.482 3.445 ( -5.313 0.000 5.959) 7.984 3.447 ( -0.322 0.000 -5.243) 5.253 3.461 ( 4.482 0.000 0.024) 4.482 3.588 ( -2.391 0.000 8.259) 8.598 3.660 ( -1.762 0.000 -10.340) 10.489 3.698 ( -3.292 0.000 13.350) 13.750 3.756 ( -10.177 0.000 3.715) 10.833 3.773 ( 4.807 0.000 13.542) 14.370 3.841 ( 1.290 0.000 3.667) 3.888 3.904 ( -3.180 0.000 -6.563) 7.293 3.943 ( 1.850 0.000 -2.818) 3.371 4.100 ( -2.657 0.000 -2.447) 3.612 4.134 ( -1.785 0.000 -2.718) 3.251 4.144 ( 1.750 0.000 4.026) 4.390 4.213 ( -4.744 0.000 -0.642) 4.787 4.240 ( 3.010 0.000 -0.159) 3.014 4.296 ( 0.532 0.000 -0.294) 0.608 4.345 ( -0.701 0.000 -3.059) 3.138 4.366 ( 3.553 0.000 4.832) 5.998 4.459 ( 5.638 0.000 -3.311) 6.538 4.470 ( 1.796 0.000 0.404) 1.841 4.496 ( 2.153 0.000 -6.906) 7.234 4.505 ( -0.395 0.000 3.058) 3.084 4.545 ( 0.008 0.000 0.245) 0.245 4.583 ( -2.859 0.000 -5.611) 6.298 4.597 ( 0.734 0.000 -4.088) 4.153 4.661 ( 4.659 0.000 4.496) 6.475 4.672 ( 1.149 0.000 -2.762) 2.991 4.685 ( -0.380 0.000 3.329) 3.351 4.719 ( 6.266 0.000 1.535) 6.451 4.763 ( 1.617 0.000 2.292) 2.805 4.809 ( -0.716 0.000 7.085) 7.121 4.828 ( -6.144 0.000 2.993) 6.834 4.844 ( -2.511 0.000 -1.007) 2.706 4.904 ( -3.889 0.000 1.295) 4.099 4.914 ( -0.766 0.000 -0.204) 0.792 5.005 ( 2.558 0.000 6.250) 6.753 5.016 ( 4.827 0.000 2.315) 5.354 5.088 ( 4.170 0.000 -12.626) 13.297 5.091 ( 5.574 0.000 -1.775) 5.850 5.137 ( 4.166 0.000 -3.354) 5.349 5.144 ( 7.669 0.000 -2.866) 8.187 5.206 ( 1.367 0.000 -0.336) 1.407 5.277 ( 1.156 0.000 -3.133) 3.340 5.377 ( 3.880 0.000 1.545) 4.177 5.390 ( 0.607 0.000 2.413) 2.488 5.441 ( 7.625 0.000 -2.962) 8.180 5.490 ( 1.172 0.000 5.726) 5.845 5.520 ( 8.020 0.000 -7.195) 10.775 5.537 ( -0.161 0.000 1.935) 1.941 5.601 ( -1.611 0.000 2.460) 2.941 5.660 ( -0.817 0.000 -2.356) 2.494 5.714 ( 0.053 0.000 -2.836) 2.836 5.723 ( 2.414 0.000 1.070) 2.641 5.746 ( -1.715 0.000 -3.106) 3.548 5.782 ( 0.402 0.000 -2.504) 2.537 5.915 ( 0.055 0.000 1.045) 1.046 5.947 ( 1.078 0.000 -1.793) 2.092 5.963 ( 3.020 0.000 0.958) 3.168 5.993 ( -0.179 0.000 -0.956) 0.972 6.056 ( -1.186 0.000 0.699) 1.376 6.060 ( -0.089 0.000 0.449) 0.458 6.139 ( 4.690 0.000 2.794) 5.459 6.184 ( -0.070 0.000 4.412) 4.413 6.198 ( 1.445 0.000 3.106) 3.425 6.220 ( 2.158 0.000 -4.022) 4.564 6.391 ( 2.105 0.000 0.707) 2.221 6.448 ( -1.261 0.000 -4.458) 4.633 6.566 ( 2.324 0.000 1.435) 2.732 6.597 ( -3.394 0.000 -0.128) 3.397 6.658 ( 0.252 0.000 1.662) 1.681 6.717 ( -0.810 0.000 -3.154) 3.257 6.809 ( 1.778 0.000 0.720) 1.919 6.847 ( 1.377 0.000 -3.246) 3.526 7.210 ( -5.199 0.000 1.969) 5.559 7.218 ( -5.066 0.000 1.270) 5.223 7.298 ( -5.140 0.000 0.427) 5.158 7.326 ( -4.584 0.000 -1.738) 4.902 7.492 ( 2.181 0.000 1.258) 2.518 7.533 ( 4.116 0.000 -2.405) 4.767 7.752 ( -2.728 0.000 0.629) 2.799 7.759 ( 2.324 0.000 -0.431) 2.364 7.912 ( -5.964 0.000 4.620) 7.544 7.913 ( -11.489 0.000 3.317) 11.958 8.078 ( -5.006 0.000 7.699) 9.184 8.158 ( -0.724 0.000 -0.923) 1.173 8.179 ( -0.490 0.000 3.042) 3.082 8.264 ( -5.767 0.000 -6.669) 8.817 8.283 ( -2.076 0.000 -2.824) 3.505 8.457 ( -1.951 0.000 -15.809) 15.929 14.554 ( 0.477 0.000 2.063) 2.117 14.562 ( 0.134 0.000 1.458) 1.464 14.581 ( 1.391 0.000 -0.100) 1.395 14.595 ( 1.442 0.000 -1.575) 2.135 14.668 ( -0.905 0.000 2.026) 2.219 14.689 ( -1.027 0.000 0.061) 1.029 14.708 ( 0.687 0.000 -1.445) 1.600 14.720 ( 0.063 0.000 -2.620) 2.621 14.980 ( -0.911 0.000 0.651) 1.120 14.981 ( -1.339 0.000 0.772) 1.546 14.992 ( -0.764 0.000 0.004) 0.764 14.994 ( -1.052 0.000 0.092) 1.056 15.061 ( 1.723 0.000 0.542) 1.806 15.071 ( 0.872 0.000 0.437) 0.976 15.086 ( 1.110 0.000 -0.384) 1.175 15.106 ( 0.502 0.000 -1.374) 1.463 18.347 ( 0.084 0.000 1.644) 1.646 18.364 ( 0.574 0.000 -0.162) 0.597 18.377 ( 1.140 0.000 -1.130) 1.605 18.396 ( 0.882 0.000 -2.843) 2.976 18.451 ( 0.082 0.000 2.406) 2.408 18.475 ( -0.458 0.000 0.027) 0.459 18.530 ( -1.645 0.000 2.925) 3.356 18.586 ( -0.619 0.000 -0.608) 0.868 18.667 ( 0.145 0.000 -1.673) 1.680 18.698 ( 0.139 0.000 -0.444) 0.465 18.707 ( 0.228 0.000 -3.656) 3.663 18.723 ( 0.511 0.000 -2.673) 2.721 18.980 ( -0.822 0.000 0.569) 1.000 18.992 ( -0.794 0.000 -0.523) 0.951 19.017 ( -1.193 0.000 0.837) 1.457 19.036 ( -1.171 0.000 -0.955) 1.511 19.218 ( -0.909 0.000 1.259) 1.553 19.238 ( -0.997 0.000 0.921) 1.357 19.246 ( -0.987 0.000 -1.417) 1.727 19.257 ( -0.653 0.000 -0.899) 1.111 19.376 ( 1.440 0.000 0.660) 1.584 19.390 ( 2.027 0.000 -0.678) 2.137 19.456 ( 0.843 0.000 2.219) 2.374 19.505 ( 0.758 0.000 -2.525) 2.636 25.280 ( -1.624 0.000 0.384) 1.669 25.286 ( -1.426 0.000 -0.256) 1.449 25.292 ( -1.569 0.000 0.166) 1.577 25.293 ( -1.355 0.000 0.040) 1.356 25.371 ( 1.823 0.000 0.489) 1.888 25.374 ( 1.783 0.000 0.223) 1.797 25.379 ( 1.672 0.000 0.448) 1.731 25.381 ( 1.544 0.000 0.224) 1.561 26.388 ( 1.687 0.000 1.446) 2.222 26.424 ( 1.157 0.000 -1.895) 2.220 26.475 ( 2.511 0.000 0.481) 2.557 26.497 ( 1.954 0.000 -1.455) 2.437 26.815 ( 2.947 0.000 4.068) 5.024 26.855 ( 5.573 0.000 0.548) 5.600 26.883 ( 5.640 0.000 -1.269) 5.781 26.907 ( 3.022 0.000 -3.983) 5.000 26.928 ( 1.560 0.000 0.464) 1.627 26.959 ( 2.336 0.000 -2.396) 3.346 27.265 ( -4.318 0.000 2.033) 4.773 27.297 ( -4.126 0.000 -1.698) 4.462 27.320 ( -2.853 0.000 11.264) 11.620 27.538 ( -4.079 0.000 4.632) 6.172 27.557 ( -5.490 0.000 -9.496) 10.968 27.624 ( -6.292 0.000 -4.499) 7.735 27.930 ( 2.858 0.000 1.791) 3.373 27.948 ( -0.721 0.000 1.061) 1.283 28.148 ( -2.827 0.000 12.117) 12.443 28.324 ( 1.778 0.000 2.367) 2.960 28.414 ( 1.066 0.000 8.918) 8.981 28.414 ( -5.280 0.000 -7.201) 8.929 28.428 ( -1.450 0.000 -0.944) 1.730 28.585 ( -1.102 0.000 -7.357) 7.439 ======================= Grid point 65 (27/32) ======================= q-point: ( 0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( -4.133 0.000 7.120) 8.233 1.369 ( -2.328 0.000 -0.369) 2.357 1.625 ( -5.412 0.000 3.535) 6.464 1.677 ( -8.858 0.000 -1.424) 8.971 1.796 ( -0.032 0.000 5.718) 5.718 1.865 ( -6.880 0.000 0.829) 6.930 1.920 ( 0.911 0.000 -0.090) 0.916 1.941 ( 8.050 0.000 -1.189) 8.137 2.005 ( -7.392 0.000 -1.141) 7.480 2.095 ( -1.462 0.000 -7.907) 8.041 2.325 ( -4.422 0.000 1.675) 4.729 2.363 ( -3.505 0.000 4.889) 6.016 2.373 ( -5.068 0.000 -2.326) 5.577 2.444 ( -4.672 0.000 -1.858) 5.027 2.518 ( -8.918 0.000 2.613) 9.293 2.536 ( -4.269 0.000 1.001) 4.385 2.786 ( -1.526 0.000 4.958) 5.187 2.838 ( 5.880 0.000 0.749) 5.927 2.876 ( 4.846 0.000 0.733) 4.901 2.877 ( 3.045 0.000 0.765) 3.140 2.985 ( 5.776 0.000 6.742) 8.878 3.006 ( -0.888 0.000 4.392) 4.481 3.030 ( -2.295 0.000 1.845) 2.945 3.081 ( -0.232 0.000 3.512) 3.520 3.112 ( -0.521 0.000 0.458) 0.694 3.187 ( 2.841 0.000 -1.425) 3.179 3.219 ( -3.915 0.000 -2.878) 4.859 3.238 ( 2.467 0.000 -1.088) 2.697 3.311 ( 3.066 0.000 1.899) 3.606 3.410 ( 0.195 0.000 8.183) 8.186 3.417 ( 0.676 0.000 -0.574) 0.886 3.484 ( 6.725 0.000 3.007) 7.367 3.520 ( -3.080 0.000 0.195) 3.087 3.538 ( 2.345 0.000 2.742) 3.608 3.607 ( -3.585 0.000 4.895) 6.067 3.659 ( -0.304 0.000 -4.722) 4.731 3.700 ( 4.273 0.000 4.607) 6.284 3.854 ( -1.280 0.000 3.607) 3.828 3.884 ( 0.783 0.000 10.615) 10.644 3.885 ( 0.621 0.000 -7.367) 7.393 3.959 ( 2.679 0.000 7.436) 7.904 4.042 ( -5.193 0.000 -2.097) 5.600 4.061 ( -0.847 0.000 -6.158) 6.216 4.126 ( -2.391 0.000 1.193) 2.672 4.131 ( -2.972 0.000 -1.960) 3.560 4.221 ( -3.740 0.000 -1.822) 4.161 4.320 ( -0.000 0.000 -3.210) 3.210 4.339 ( -1.089 0.000 -1.071) 1.527 4.398 ( -0.794 0.000 1.580) 1.769 4.401 ( -4.221 0.000 0.528) 4.254 4.452 ( -3.616 0.000 -0.389) 3.637 4.488 ( -3.049 0.000 -0.207) 3.056 4.515 ( -4.529 0.000 -2.886) 5.370 4.534 ( -0.901 0.000 -1.199) 1.499 4.547 ( 1.347 0.000 -4.661) 4.852 4.613 ( -2.510 0.000 -5.551) 6.092 4.664 ( 0.227 0.000 -2.475) 2.486 4.670 ( 1.779 0.000 -2.765) 3.288 4.741 ( -0.042 0.000 3.800) 3.801 4.743 ( 0.513 0.000 3.210) 3.251 4.809 ( 3.342 0.000 1.518) 3.670 4.833 ( 3.316 0.000 -3.502) 4.823 4.834 ( 1.672 0.000 -2.227) 2.785 4.914 ( 4.957 0.000 -7.839) 9.274 4.961 ( 8.523 0.000 11.482) 14.299 5.008 ( 12.659 0.000 12.322) 17.666 5.047 ( 2.320 0.000 2.831) 3.660 5.120 ( 3.244 0.000 7.384) 8.065 5.158 ( 5.622 0.000 -0.477) 5.642 5.173 ( 2.465 0.000 1.182) 2.733 5.250 ( 7.105 0.000 -6.295) 9.493 5.274 ( 3.491 0.000 1.088) 3.657 5.281 ( -0.731 0.000 -1.218) 1.421 5.300 ( 7.898 0.000 -4.788) 9.236 5.400 ( 0.200 0.000 3.860) 3.865 5.421 ( 0.570 0.000 1.558) 1.659 5.502 ( -0.419 0.000 1.396) 1.458 5.513 ( 0.317 0.000 1.384) 1.420 5.582 ( 2.610 0.000 -2.426) 3.564 5.585 ( 0.894 0.000 0.973) 1.322 5.609 ( -4.448 0.000 -0.988) 4.557 5.654 ( -3.615 0.000 -4.560) 5.819 5.733 ( 7.156 0.000 -4.883) 8.663 5.733 ( -0.655 0.000 -3.171) 3.238 5.744 ( 0.119 0.000 0.434) 0.450 5.764 ( 1.880 0.000 -0.941) 2.102 5.909 ( -0.369 0.000 2.978) 3.001 5.969 ( 0.985 0.000 -2.132) 2.348 6.024 ( 2.403 0.000 2.542) 3.498 6.026 ( 2.736 0.000 2.349) 3.606 6.087 ( 2.253 0.000 -0.428) 2.293 6.088 ( 4.245 0.000 -1.621) 4.544 6.170 ( -1.173 0.000 6.218) 6.328 6.183 ( -0.909 0.000 3.505) 3.621 6.260 ( 3.493 0.000 0.587) 3.542 6.290 ( 3.806 0.000 -2.588) 4.603 6.428 ( 0.917 0.000 -1.751) 1.977 6.443 ( 4.033 0.000 -2.698) 4.852 6.586 ( 4.291 0.000 2.821) 5.135 6.618 ( 3.205 0.000 -1.229) 3.433 6.675 ( 1.488 0.000 2.162) 2.624 6.718 ( 1.030 0.000 -1.274) 1.638 6.864 ( 3.572 0.000 -0.285) 3.584 6.872 ( 0.982 0.000 -1.505) 1.797 7.089 ( -6.881 0.000 0.832) 6.931 7.093 ( -5.846 0.000 1.011) 5.932 7.219 ( -2.760 0.000 0.575) 2.819 7.250 ( -3.315 0.000 -1.332) 3.573 7.472 ( -6.439 0.000 1.596) 6.634 7.483 ( -11.854 0.000 2.145) 12.047 7.605 ( -11.714 0.000 5.371) 12.887 7.709 ( -9.494 0.000 -5.039) 10.748 7.773 ( -4.706 0.000 -0.220) 4.712 7.779 ( 2.084 0.000 -2.899) 3.570 8.013 ( -3.781 0.000 4.196) 5.648 8.114 ( -3.803 0.000 -3.330) 5.055 8.155 ( -0.136 0.000 0.244) 0.279 8.180 ( -0.821 0.000 -2.134) 2.286 8.255 ( -0.675 0.000 1.285) 1.452 8.397 ( -3.837 0.000 -13.171) 13.719 14.570 ( 1.167 0.000 2.174) 2.467 14.571 ( 0.764 0.000 1.827) 1.980 14.610 ( 1.245 0.000 -1.787) 2.178 14.619 ( 0.539 0.000 -2.350) 2.411 14.659 ( 0.268 0.000 2.781) 2.794 14.670 ( -0.704 0.000 2.189) 2.300 14.714 ( -0.153 0.000 -1.890) 1.896 14.714 ( -0.659 0.000 -2.466) 2.553 14.959 ( -0.771 0.000 0.565) 0.956 14.963 ( -0.701 0.000 0.330) 0.775 14.972 ( -0.998 0.000 0.014) 0.998 14.975 ( -0.904 0.000 -0.184) 0.923 15.091 ( 0.996 0.000 0.424) 1.083 15.092 ( 1.349 0.000 0.146) 1.357 15.105 ( 0.697 0.000 0.062) 0.699 15.116 ( 0.430 0.000 -0.783) 0.893 18.359 ( 1.153 0.000 2.533) 2.783 18.381 ( 1.106 0.000 0.240) 1.132 18.401 ( 1.342 0.000 -1.628) 2.109 18.422 ( 1.790 0.000 -3.505) 3.935 18.448 ( -0.555 0.000 2.832) 2.886 18.462 ( -0.935 0.000 0.419) 1.025 18.493 ( -1.935 0.000 1.745) 2.606 18.562 ( -1.845 0.000 -2.991) 3.514 18.677 ( 0.735 0.000 -0.361) 0.819 18.700 ( 0.042 0.000 -0.072) 0.083 18.713 ( 0.421 0.000 -2.916) 2.946 18.731 ( 0.290 0.000 -3.171) 3.184 18.962 ( -0.810 0.000 0.690) 1.064 18.976 ( -0.700 0.000 -0.527) 0.876 18.989 ( -1.531 0.000 0.781) 1.719 19.007 ( -1.569 0.000 -0.909) 1.813 19.199 ( -0.846 0.000 1.415) 1.649 19.217 ( -1.069 0.000 1.219) 1.622 19.226 ( -0.877 0.000 -1.252) 1.529 19.241 ( -0.925 0.000 -1.098) 1.436 19.412 ( 2.004 0.000 1.354) 2.419 19.438 ( 2.579 0.000 -1.165) 2.830 19.470 ( 0.424 0.000 2.276) 2.315 19.518 ( 0.299 0.000 -2.301) 2.320 25.253 ( -1.022 0.000 0.346) 1.079 25.263 ( -0.900 0.000 -0.595) 1.079 25.263 ( -1.241 0.000 0.186) 1.255 25.268 ( -1.034 0.000 -0.311) 1.080 25.404 ( 1.444 0.000 0.523) 1.536 25.406 ( 1.434 0.000 0.308) 1.467 25.409 ( 1.282 0.000 0.445) 1.357 25.410 ( 1.265 0.000 0.324) 1.306 26.434 ( 2.836 0.000 0.796) 2.945 26.460 ( 2.383 0.000 -1.673) 2.912 26.527 ( 2.196 0.000 -0.270) 2.213 26.535 ( 1.388 0.000 -1.004) 1.713 26.865 ( 2.193 0.000 3.318) 3.977 26.925 ( 2.730 0.000 -2.397) 3.634 26.978 ( 4.648 0.000 1.352) 4.840 27.015 ( 5.121 0.000 -2.071) 5.524 27.046 ( 8.719 0.000 0.926) 8.768 27.065 ( 9.113 0.000 -0.357) 9.120 27.162 ( -5.686 0.000 3.302) 6.576 27.201 ( -4.861 0.000 -2.795) 5.607 27.254 ( -3.376 0.000 6.193) 7.053 27.422 ( -7.825 0.000 -6.934) 10.456 27.444 ( -4.785 0.000 2.980) 5.637 27.514 ( -4.802 0.000 -4.442) 6.541 27.920 ( -2.265 0.000 3.911) 4.520 27.954 ( 0.053 0.000 -0.291) 0.295 28.049 ( -6.697 0.000 11.182) 13.034 28.263 ( -9.436 0.000 -8.105) 12.439 28.373 ( 3.188 0.000 2.320) 3.943 28.406 ( -0.187 0.000 1.797) 1.807 28.441 ( 0.963 0.000 5.829) 5.908 28.562 ( -1.510 0.000 -4.776) 5.009 ======================= Grid point 66 (28/32) ======================= q-point: ( 0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 4.359 0.000 5.204) 6.788 1.373 ( 3.148 0.000 -3.221) 4.504 1.457 ( -11.414 0.000 2.191) 11.622 1.485 ( -7.570 0.000 -1.246) 7.672 1.787 ( -0.591 0.000 -0.148) 0.609 1.807 ( 2.484 0.000 -1.832) 3.086 1.848 ( -6.437 0.000 -0.449) 6.453 1.890 ( -4.442 0.000 -2.934) 5.324 2.105 ( 7.542 0.000 -0.785) 7.583 2.141 ( 5.057 0.000 -4.583) 6.824 2.238 ( -5.778 0.000 -0.064) 5.779 2.255 ( -6.299 0.000 -0.288) 6.306 2.326 ( 0.686 0.000 1.405) 1.564 2.387 ( -4.616 0.000 4.030) 6.128 2.398 ( 1.187 0.000 -2.951) 3.181 2.459 ( -3.807 0.000 -2.543) 4.579 2.775 ( 1.135 0.000 6.848) 6.942 2.837 ( -4.783 0.000 5.989) 7.664 2.887 ( 2.020 0.000 -2.998) 3.615 2.934 ( -2.112 0.000 -2.994) 3.664 3.015 ( 3.559 0.000 9.283) 9.942 3.056 ( -1.516 0.000 5.455) 5.662 3.080 ( 2.825 0.000 2.154) 3.553 3.092 ( 0.875 0.000 -0.124) 0.883 3.141 ( 0.137 0.000 0.511) 0.529 3.143 ( 7.376 0.000 0.062) 7.377 3.208 ( -4.234 0.000 2.282) 4.810 3.300 ( -3.538 0.000 -3.124) 4.720 3.390 ( 5.515 0.000 9.529) 11.010 3.423 ( 5.886 0.000 3.125) 6.664 3.472 ( 1.243 0.000 2.627) 2.906 3.487 ( 0.763 0.000 2.173) 2.303 3.562 ( 2.837 0.000 10.855) 11.219 3.636 ( 0.503 0.000 4.043) 4.075 3.655 ( 7.187 0.000 -0.413) 7.199 3.672 ( 6.166 0.000 -0.691) 6.204 3.711 ( -1.398 0.000 -0.806) 1.613 3.777 ( -8.709 0.000 -0.767) 8.743 3.788 ( -7.365 0.000 0.631) 7.392 3.900 ( 0.516 0.000 4.775) 4.802 3.931 ( -3.967 0.000 -7.537) 8.517 4.015 ( -5.306 0.000 -0.783) 5.363 4.054 ( 2.949 0.000 -8.423) 8.924 4.075 ( -0.919 0.000 -6.223) 6.290 4.151 ( 5.858 0.000 0.723) 5.902 4.180 ( 1.489 0.000 -2.349) 2.781 4.280 ( -5.299 0.000 -2.069) 5.689 4.288 ( -7.372 0.000 -0.527) 7.391 4.339 ( 2.353 0.000 1.147) 2.618 4.359 ( -0.456 0.000 1.429) 1.500 4.397 ( -2.471 0.000 0.155) 2.476 4.405 ( -4.170 0.000 1.689) 4.499 4.494 ( 1.832 0.000 0.500) 1.899 4.525 ( -0.718 0.000 -2.073) 2.194 4.589 ( 2.824 0.000 -5.182) 5.902 4.602 ( 1.851 0.000 -6.451) 6.711 4.641 ( -1.366 0.000 1.367) 1.932 4.700 ( -3.516 0.000 2.924) 4.573 4.708 ( 1.689 0.000 -1.617) 2.338 4.736 ( -1.013 0.000 0.956) 1.393 4.884 ( 2.835 0.000 -1.892) 3.408 4.886 ( 2.859 0.000 -2.971) 4.123 4.906 ( 2.171 0.000 1.147) 2.455 4.942 ( -1.923 0.000 -2.159) 2.891 5.111 ( 4.759 0.000 2.188) 5.238 5.130 ( 7.828 0.000 0.248) 7.832 5.180 ( 1.687 0.000 8.024) 8.200 5.203 ( 2.113 0.000 2.546) 3.309 5.215 ( 1.708 0.000 5.425) 5.688 5.253 ( 4.806 0.000 1.296) 4.978 5.260 ( -1.656 0.000 2.676) 3.147 5.302 ( -0.715 0.000 -0.935) 1.177 5.370 ( 0.006 0.000 0.955) 0.955 5.399 ( 6.892 0.000 -2.972) 7.506 5.418 ( -1.605 0.000 4.713) 4.978 5.423 ( 0.896 0.000 5.017) 5.097 5.478 ( 0.842 0.000 3.921) 4.011 5.482 ( -1.332 0.000 1.355) 1.900 5.531 ( -6.384 0.000 -4.494) 7.807 5.541 ( -1.935 0.000 0.538) 2.009 5.617 ( 1.989 0.000 0.763) 2.130 5.636 ( 4.385 0.000 -4.302) 6.142 5.683 ( -4.445 0.000 0.819) 4.520 5.713 ( -2.328 0.000 -2.742) 3.597 5.834 ( 3.971 0.000 1.129) 4.128 5.896 ( -1.696 0.000 3.138) 3.567 5.903 ( 6.665 0.000 -4.955) 8.305 5.974 ( -0.974 0.000 -3.382) 3.520 6.056 ( 1.137 0.000 4.758) 4.892 6.079 ( 2.869 0.000 4.161) 5.054 6.090 ( -2.255 0.000 5.924) 6.339 6.132 ( -2.019 0.000 4.827) 5.232 6.183 ( 4.176 0.000 -5.930) 7.253 6.192 ( 2.586 0.000 -3.642) 4.467 6.248 ( -2.687 0.000 -3.470) 4.388 6.269 ( -4.253 0.000 -7.957) 9.023 6.563 ( 9.807 0.000 5.975) 11.484 6.604 ( 9.363 0.000 2.353) 9.654 6.685 ( -0.108 0.000 4.108) 4.109 6.698 ( -0.123 0.000 3.953) 3.955 6.725 ( 8.049 0.000 1.523) 8.192 6.754 ( 4.737 0.000 -0.199) 4.741 6.857 ( -3.741 0.000 1.284) 3.955 6.876 ( -4.714 0.000 -0.078) 4.714 7.021 ( 0.392 0.000 0.581) 0.701 7.048 ( 5.405 0.000 -2.348) 5.893 7.156 ( -10.107 0.000 4.066) 10.894 7.208 ( -2.282 0.000 2.099) 3.100 7.258 ( -9.463 0.000 -5.326) 10.859 7.277 ( 2.072 0.000 -4.465) 4.923 7.357 ( -11.427 0.000 3.267) 11.885 7.467 ( -13.437 0.000 -7.345) 15.314 7.786 ( 4.231 0.000 2.880) 5.119 7.874 ( 6.389 0.000 -5.234) 8.259 7.898 ( -6.674 0.000 3.951) 7.756 8.006 ( -6.620 0.000 -4.834) 8.197 8.193 ( 2.729 0.000 0.259) 2.741 8.229 ( 4.260 0.000 -3.782) 5.697 8.236 ( -1.563 0.000 0.748) 1.732 8.316 ( -4.362 0.000 -8.015) 9.125 14.590 ( 1.099 0.000 1.661) 1.991 14.596 ( 1.300 0.000 1.543) 2.017 14.611 ( -0.958 0.000 0.596) 1.128 14.617 ( -0.640 0.000 -0.621) 0.891 14.672 ( 0.978 0.000 1.057) 1.440 14.679 ( 1.359 0.000 -0.292) 1.390 14.696 ( -1.196 0.000 -1.396) 1.838 14.703 ( -0.943 0.000 -1.530) 1.797 14.952 ( 0.030 0.000 0.233) 0.235 14.954 ( -0.164 0.000 0.118) 0.202 14.957 ( -0.467 0.000 0.005) 0.467 14.959 ( -0.654 0.000 -0.105) 0.662 15.107 ( 0.575 0.000 0.427) 0.717 15.112 ( 0.722 0.000 -0.128) 0.733 15.112 ( 0.048 0.000 0.308) 0.311 15.120 ( -0.074 0.000 -0.394) 0.400 18.390 ( 1.832 0.000 3.320) 3.791 18.406 ( 1.472 0.000 0.437) 1.535 18.426 ( -1.650 0.000 3.730) 4.079 18.429 ( 1.471 0.000 -1.510) 2.108 18.435 ( -1.304 0.000 0.275) 1.333 18.459 ( -1.586 0.000 -0.515) 1.667 18.468 ( 2.371 0.000 -3.621) 4.328 18.518 ( -2.536 0.000 -3.876) 4.632 18.691 ( 0.610 0.000 0.044) 0.612 18.699 ( -0.188 0.000 0.060) 0.198 18.723 ( 0.558 0.000 -2.731) 2.788 18.732 ( -0.232 0.000 -3.112) 3.121 18.953 ( -0.023 0.000 0.795) 0.796 18.963 ( -0.992 0.000 0.761) 1.251 18.969 ( 0.091 0.000 -0.614) 0.621 18.980 ( -1.058 0.000 -0.773) 1.310 19.190 ( -0.003 0.000 1.471) 1.471 19.198 ( -0.750 0.000 1.410) 1.597 19.216 ( -0.025 0.000 -1.148) 1.148 19.224 ( -0.718 0.000 -1.095) 1.310 19.448 ( 1.560 0.000 1.889) 2.450 19.469 ( -0.585 0.000 2.204) 2.281 19.484 ( 2.014 0.000 -1.634) 2.593 19.513 ( -0.864 0.000 -2.018) 2.195 25.241 ( -0.189 0.000 0.297) 0.352 25.245 ( -0.591 0.000 0.234) 0.636 25.252 ( -0.217 0.000 -0.721) 0.753 25.254 ( -0.435 0.000 -0.603) 0.744 25.425 ( 0.591 0.000 0.522) 0.788 25.426 ( 0.422 0.000 0.477) 0.637 25.426 ( 0.553 0.000 0.346) 0.652 25.427 ( 0.466 0.000 0.324) 0.568 26.492 ( 2.899 0.000 0.185) 2.905 26.510 ( 2.464 0.000 -1.547) 2.909 26.537 ( -1.303 0.000 -0.431) 1.372 26.544 ( -0.634 0.000 -1.170) 1.331 26.926 ( 4.377 0.000 4.547) 6.311 26.995 ( 4.332 0.000 -2.059) 4.797 27.023 ( -3.891 0.000 4.699) 6.101 27.084 ( -4.010 0.000 -1.324) 4.223 27.092 ( 2.028 0.000 0.570) 2.107 27.120 ( 5.213 0.000 -2.699) 5.871 27.146 ( -1.456 0.000 2.670) 3.041 27.248 ( -3.134 0.000 -5.452) 6.289 27.257 ( 5.790 0.000 1.326) 5.940 27.290 ( 4.338 0.000 -2.288) 4.904 27.361 ( -4.161 0.000 3.309) 5.316 27.424 ( -5.266 0.000 -2.586) 5.867 27.879 ( -0.822 0.000 5.867) 5.924 27.922 ( -5.165 0.000 8.580) 10.014 27.969 ( 2.643 0.000 -3.543) 4.420 28.079 ( -8.331 0.000 -6.579) 10.616 28.420 ( 1.292 0.000 3.481) 3.713 28.443 ( -0.728 0.000 4.898) 4.952 28.445 ( 3.950 0.000 0.331) 3.964 28.517 ( -3.161 0.000 -2.100) 3.795 ======================= Grid point 70 (29/32) ======================= q-point: ( 0.00 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 0.000 1.827 11.569) 11.713 1.537 ( 0.000 -5.187 10.753) 11.939 1.564 ( 0.000 2.274 6.334) 6.730 1.649 ( 0.000 -6.035 0.539) 6.059 1.866 ( 0.000 11.622 1.088) 11.673 1.958 ( 0.000 13.752 14.542) 20.014 1.983 ( 0.000 9.690 -7.011) 11.960 2.126 ( 0.000 -9.330 0.273) 9.334 2.153 ( 0.000 -0.643 -1.987) 2.088 2.265 ( 0.000 4.113 -9.644) 10.484 2.267 ( 0.000 -13.456 11.085) 17.434 2.426 ( 0.000 -6.915 -4.661) 8.339 2.481 ( 0.000 0.745 7.409) 7.446 2.513 ( 0.000 -0.914 5.961) 6.031 2.565 ( 0.000 3.728 0.035) 3.728 2.607 ( 0.000 0.516 -3.972) 4.005 2.739 ( 0.000 -2.578 3.234) 4.136 2.765 ( 0.000 -2.751 2.621) 3.799 2.842 ( 0.000 -2.929 -5.752) 6.454 2.860 ( 0.000 -4.480 -5.444) 7.050 2.962 ( 0.000 5.179 7.794) 9.358 3.046 ( 0.000 -0.263 5.333) 5.340 3.068 ( 0.000 -0.244 3.970) 3.977 3.071 ( 0.000 1.855 -0.705) 1.985 3.168 ( 0.000 5.878 -0.750) 5.925 3.177 ( 0.000 4.165 5.124) 6.604 3.240 ( 0.000 2.273 -3.006) 3.768 3.293 ( 0.000 -0.301 -3.015) 3.030 3.302 ( 0.000 -1.376 0.628) 1.513 3.307 ( 0.000 -4.306 0.745) 4.370 3.329 ( 0.000 -2.024 -3.055) 3.664 3.368 ( 0.000 -2.936 -3.358) 4.460 3.524 ( 0.000 1.491 17.377) 17.441 3.638 ( 0.000 -8.468 5.691) 10.202 3.706 ( 0.000 4.914 -1.433) 5.119 3.766 ( 0.000 -1.851 -4.899) 5.237 3.790 ( 0.000 4.783 3.537) 5.948 3.839 ( 0.000 6.545 10.339) 12.236 3.880 ( 0.000 -3.035 3.326) 4.502 3.924 ( 0.000 5.441 3.078) 6.252 3.950 ( 0.000 -3.365 -3.114) 4.585 4.057 ( 0.000 -5.386 12.568) 13.673 4.151 ( 0.000 -0.845 1.484) 1.708 4.153 ( 0.000 -0.601 -2.099) 2.183 4.218 ( 0.000 5.022 7.271) 8.837 4.234 ( 0.000 2.728 3.852) 4.720 4.315 ( 0.000 -3.649 8.867) 9.588 4.326 ( 0.000 0.473 -0.803) 0.931 4.356 ( 0.000 2.058 5.361) 5.742 4.419 ( 0.000 4.439 -0.835) 4.517 4.444 ( 0.000 -3.529 -0.085) 3.530 4.450 ( 0.000 1.734 1.467) 2.271 4.512 ( 0.000 -1.161 -1.404) 1.821 4.534 ( 0.000 -0.490 -6.490) 6.508 4.554 ( 0.000 0.484 -3.696) 3.727 4.592 ( 0.000 -0.819 5.513) 5.574 4.643 ( 0.000 2.073 -2.831) 3.509 4.653 ( 0.000 -0.245 1.789) 1.806 4.658 ( 0.000 5.816 -18.520) 19.412 4.772 ( 0.000 -2.242 -1.737) 2.836 4.796 ( 0.000 -3.127 5.140) 6.016 4.802 ( 0.000 -1.429 -2.352) 2.752 4.841 ( 0.000 -3.449 0.716) 3.522 4.862 ( 0.000 -2.017 -7.251) 7.527 4.877 ( 0.000 -4.672 -8.289) 9.515 4.883 ( 0.000 -1.849 1.569) 2.425 4.934 ( 0.000 2.173 3.436) 4.066 4.971 ( 0.000 -0.374 -4.427) 4.443 4.985 ( 0.000 0.105 -3.310) 3.312 5.039 ( 0.000 -3.601 4.303) 5.611 5.080 ( 0.000 4.045 -4.573) 6.106 5.174 ( 0.000 -5.874 -7.493) 9.521 5.188 ( 0.000 5.559 0.269) 5.566 5.241 ( 0.000 0.339 -4.297) 4.311 5.262 ( 0.000 -1.916 0.256) 1.933 5.275 ( 0.000 -2.426 -0.902) 2.589 5.413 ( 0.000 3.135 3.772) 4.905 5.481 ( 0.000 -2.209 3.821) 4.414 5.492 ( 0.000 2.967 -3.849) 4.860 5.534 ( 0.000 -0.859 -0.566) 1.029 5.659 ( 0.000 0.388 3.705) 3.725 5.673 ( 0.000 -1.019 3.518) 3.663 5.735 ( 0.000 0.051 -3.486) 3.486 5.738 ( 0.000 -0.108 -2.426) 2.429 5.779 ( 0.000 10.058 5.130) 11.291 5.876 ( 0.000 8.551 -0.926) 8.601 5.897 ( 0.000 -0.990 2.943) 3.105 5.953 ( 0.000 2.384 1.467) 2.799 5.982 ( 0.000 2.021 -3.626) 4.151 6.020 ( 0.000 -4.663 4.359) 6.383 6.025 ( 0.000 0.670 -5.214) 5.257 6.088 ( 0.000 0.856 -0.086) 0.860 6.099 ( 0.000 1.997 0.192) 2.006 6.103 ( 0.000 -8.018 0.923) 8.071 6.131 ( 0.000 -2.496 1.233) 2.784 6.180 ( 0.000 -3.506 -1.568) 3.841 6.362 ( 0.000 -0.710 2.838) 2.925 6.384 ( 0.000 -5.016 2.786) 5.738 6.456 ( 0.000 -0.253 -5.696) 5.701 6.488 ( 0.000 -4.837 -6.384) 8.009 6.793 ( 0.000 3.969 2.776) 4.844 6.807 ( 0.000 1.048 1.635) 1.942 6.846 ( 0.000 3.201 -2.293) 3.937 6.853 ( 0.000 1.494 -2.953) 3.310 7.300 ( 0.000 3.342 1.426) 3.634 7.321 ( 0.000 3.495 -0.648) 3.554 7.371 ( 0.000 -3.279 0.985) 3.424 7.391 ( 0.000 -3.231 -0.960) 3.371 7.496 ( 0.000 8.003 1.426) 8.129 7.512 ( 0.000 8.650 -0.013) 8.650 7.674 ( 0.000 -6.505 2.594) 7.003 7.714 ( 0.000 -7.199 -1.147) 7.290 7.979 ( 0.000 2.686 3.550) 4.451 8.027 ( 0.000 1.221 -0.742) 1.429 8.055 ( 0.000 -4.494 4.056) 6.053 8.144 ( 0.000 -6.674 -2.614) 7.168 8.213 ( 0.000 1.352 9.046) 9.147 8.219 ( 0.000 0.095 5.301) 5.301 8.425 ( 0.000 3.600 -12.450) 12.960 8.469 ( 0.000 -0.792 -14.699) 14.720 14.553 ( 0.000 0.151 1.625) 1.632 14.557 ( 0.000 -0.303 1.324) 1.358 14.570 ( 0.000 0.229 0.246) 0.336 14.574 ( 0.000 -0.168 -0.260) 0.310 14.686 ( 0.000 0.054 0.488) 0.491 14.689 ( 0.000 -0.224 -0.021) 0.225 14.708 ( 0.000 0.349 -1.711) 1.746 14.714 ( 0.000 -0.207 -2.020) 2.031 14.992 ( 0.000 0.080 0.999) 1.002 14.995 ( 0.000 -0.123 1.015) 1.023 15.007 ( 0.000 0.021 -0.375) 0.376 15.007 ( 0.000 0.040 -0.293) 0.295 15.042 ( 0.000 0.684 1.485) 1.635 15.057 ( 0.000 -0.612 1.684) 1.792 15.079 ( 0.000 0.754 -1.968) 2.107 15.094 ( 0.000 -0.576 -1.841) 1.929 18.351 ( 0.000 -0.024 0.826) 0.826 18.353 ( 0.000 -0.249 0.231) 0.339 18.368 ( 0.000 0.550 -1.092) 1.223 18.381 ( 0.000 -0.562 -2.010) 2.087 18.468 ( 0.000 1.704 2.688) 3.183 18.508 ( 0.000 2.442 -0.621) 2.519 18.515 ( 0.000 -2.522 3.209) 4.081 18.564 ( 0.000 -2.510 -0.538) 2.567 18.671 ( 0.000 0.592 -0.837) 1.025 18.687 ( 0.000 -0.734 -0.490) 0.883 18.713 ( 0.000 0.433 -3.710) 3.735 18.717 ( 0.000 -0.011 -2.952) 2.952 18.993 ( 0.000 0.459 0.709) 0.844 19.009 ( 0.000 0.766 -0.761) 1.080 19.011 ( 0.000 -1.244 0.934) 1.556 19.031 ( 0.000 -1.276 -1.026) 1.637 19.233 ( 0.000 0.399 1.208) 1.272 19.242 ( 0.000 -0.469 1.192) 1.281 19.260 ( 0.000 0.305 -1.516) 1.546 19.266 ( 0.000 -0.100 -1.087) 1.091 19.382 ( 0.000 2.110 1.430) 2.549 19.417 ( 0.000 3.299 -1.950) 3.833 19.427 ( 0.000 -1.788 2.084) 2.746 19.475 ( 0.000 -2.023 -2.624) 3.314 25.305 ( 0.000 0.049 0.472) 0.474 25.307 ( 0.000 -0.136 0.446) 0.466 25.310 ( 0.000 0.090 -0.026) 0.094 25.312 ( 0.000 -0.060 0.008) 0.060 25.349 ( 0.000 0.237 0.405) 0.469 25.352 ( 0.000 0.257 0.136) 0.291 25.353 ( 0.000 -0.144 0.472) 0.494 25.358 ( 0.000 -0.232 0.039) 0.235 26.392 ( 0.000 1.766 1.646) 2.415 26.429 ( 0.000 1.304 -1.941) 2.339 26.430 ( 0.000 -1.548 1.271) 2.002 26.460 ( 0.000 -1.385 -1.547) 2.076 26.778 ( 0.000 -0.022 3.498) 3.498 26.783 ( 0.000 -0.454 1.799) 1.855 26.832 ( 0.000 0.757 -2.996) 3.090 26.857 ( 0.000 -1.550 -4.202) 4.478 26.968 ( 0.000 5.603 2.707) 6.223 27.033 ( 0.000 7.487 -3.522) 8.274 27.136 ( 0.000 -9.912 4.870) 11.044 27.212 ( 0.000 -8.464 -2.481) 8.820 27.493 ( 0.000 4.781 6.438) 8.019 27.562 ( 0.000 -1.988 6.867) 7.149 27.650 ( 0.000 3.221 -8.258) 8.864 27.702 ( 0.000 -1.540 -6.568) 6.746 27.935 ( 0.000 5.930 8.519) 10.380 28.079 ( 0.000 9.320 -5.136) 10.641 28.083 ( 0.000 -6.903 10.722) 12.752 28.262 ( 0.000 -6.734 -6.465) 9.335 28.376 ( 0.000 -0.345 9.176) 9.183 28.392 ( 0.000 -0.993 10.213) 10.261 28.541 ( 0.000 3.032 -7.023) 7.649 28.586 ( 0.000 -1.399 -8.305) 8.422 ======================= Grid point 71 (30/32) ======================= q-point: ( 0.14 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( -4.571 0.463 9.139) 10.229 1.483 ( -5.481 3.821 5.019) 8.356 1.585 ( 0.572 -4.949 6.370) 8.087 1.620 ( -1.116 -5.937 3.950) 7.218 1.886 ( 0.975 7.682 0.993) 7.807 1.944 ( -0.595 8.105 9.577) 12.561 1.972 ( -1.480 6.543 -3.461) 7.549 2.069 ( -5.240 -1.508 1.778) 5.735 2.115 ( -1.919 -2.364 -5.758) 6.513 2.195 ( -6.715 3.173 -3.612) 8.259 2.279 ( -1.321 -7.938 3.971) 8.974 2.377 ( -4.741 -6.715 -0.453) 8.232 2.471 ( -1.839 0.794 5.373) 5.734 2.516 ( -1.993 -1.647 3.793) 4.591 2.565 ( -1.006 -0.495 -1.686) 2.025 2.611 ( 1.857 2.208 -1.171) 3.114 2.736 ( 2.139 -1.238 4.055) 4.749 2.783 ( 2.922 -1.299 3.990) 5.114 2.849 ( -1.561 1.457 0.473) 2.186 2.863 ( 0.846 -1.448 -6.199) 6.422 2.973 ( -0.256 2.242 4.261) 4.821 2.984 ( -1.534 -2.635 2.361) 3.856 3.033 ( -1.342 1.794 0.196) 2.249 3.077 ( -0.767 -0.658 0.103) 1.016 3.121 ( -3.050 0.766 0.568) 3.195 3.147 ( -1.473 -0.334 2.079) 2.569 3.187 ( -1.546 -1.813 -0.855) 2.531 3.242 ( -1.849 0.923 -2.449) 3.204 3.342 ( 4.089 -1.162 4.369) 6.095 3.385 ( 4.841 1.064 4.010) 6.376 3.410 ( 0.794 0.672 0.301) 1.083 3.475 ( 6.709 1.293 -2.847) 7.402 3.529 ( -0.098 3.084 9.446) 9.937 3.584 ( -8.244 1.159 3.272) 8.945 3.661 ( -4.987 -3.086 -1.673) 6.099 3.681 ( 1.388 -1.897 0.085) 2.352 3.737 ( -2.150 0.057 -4.942) 5.390 3.819 ( -2.749 2.464 12.165) 12.713 3.867 ( 0.749 -1.645 -7.055) 7.283 3.910 ( 1.089 7.655 16.655) 18.362 3.991 ( -3.737 0.716 -3.439) 5.129 4.038 ( -1.099 -1.401 6.658) 6.892 4.132 ( 2.883 0.650 -2.573) 3.918 4.172 ( -2.467 -0.538 6.340) 6.825 4.236 ( 3.213 -1.529 3.805) 5.210 4.277 ( -1.107 2.704 -0.886) 3.053 4.304 ( 0.878 -3.592 6.184) 7.205 4.319 ( -0.201 1.903 -0.379) 1.951 4.359 ( -1.512 -0.581 5.172) 5.420 4.390 ( 2.146 -1.349 -1.668) 3.034 4.444 ( -1.361 -1.129 -0.810) 1.945 4.476 ( 0.003 -2.102 -2.641) 3.376 4.521 ( 0.483 0.071 -1.744) 1.811 4.551 ( -1.678 -1.250 -0.885) 2.272 4.598 ( 3.940 -1.066 -1.918) 4.510 4.620 ( 0.842 3.843 -1.655) 4.268 4.647 ( -1.355 1.875 -1.527) 2.772 4.681 ( 0.649 -0.104 -0.194) 0.686 4.703 ( 2.128 0.025 2.064) 2.964 4.724 ( 2.557 1.957 -8.043) 8.664 4.764 ( -2.402 -1.390 1.598) 3.202 4.785 ( 0.338 -1.244 1.547) 2.014 4.815 ( 0.127 -1.097 -0.467) 1.199 4.826 ( -0.739 1.500 0.341) 1.706 4.871 ( -1.409 -1.545 -0.561) 2.165 4.906 ( 0.720 -2.787 -2.450) 3.780 4.959 ( 5.976 -5.359 -10.028) 12.845 5.024 ( 3.663 1.282 7.879) 8.783 5.050 ( 0.561 -0.503 1.908) 2.051 5.091 ( 6.725 0.028 -9.522) 11.657 5.117 ( 5.202 -1.290 -2.214) 5.799 5.192 ( 4.439 1.741 -4.994) 6.905 5.218 ( 3.505 1.255 0.144) 3.726 5.253 ( 2.291 -0.496 -3.083) 3.873 5.357 ( 5.002 -2.043 1.028) 5.500 5.385 ( 6.209 -0.794 -0.830) 6.315 5.432 ( 2.988 2.030 3.679) 5.156 5.492 ( 0.868 -1.013 3.691) 3.925 5.512 ( 0.926 -0.572 -3.507) 3.672 5.548 ( 1.998 1.016 -0.738) 2.360 5.643 ( -1.797 1.187 3.030) 3.717 5.668 ( 0.767 -0.892 0.907) 1.486 5.699 ( -1.994 0.560 -1.940) 2.838 5.724 ( -1.752 -0.594 -3.308) 3.790 5.798 ( 0.357 5.187 3.547) 6.294 5.888 ( -0.366 7.641 -2.719) 8.119 5.921 ( 1.769 0.456 2.813) 3.354 5.967 ( 0.454 -0.656 0.268) 0.841 5.979 ( 1.128 0.752 2.016) 2.429 6.029 ( 2.941 2.651 -2.195) 4.527 6.060 ( 1.332 -3.711 2.014) 4.428 6.071 ( -0.340 2.055 1.014) 2.317 6.089 ( 0.616 3.810 -0.560) 3.900 6.126 ( 1.874 -4.415 -2.014) 5.202 6.165 ( 3.147 -4.092 3.315) 6.135 6.212 ( 3.029 -4.376 -0.654) 5.362 6.372 ( 0.261 -1.988 1.095) 2.285 6.405 ( 2.846 -2.472 3.062) 4.857 6.451 ( -0.332 -1.153 -5.238) 5.374 6.500 ( 1.083 -3.355 -5.260) 6.332 6.782 ( -0.864 4.470 2.425) 5.158 6.815 ( 0.916 0.525 1.767) 2.058 6.820 ( -1.159 2.442 -1.708) 3.198 6.872 ( 0.721 1.722 -3.243) 3.742 7.243 ( -6.122 3.262 3.432) 7.739 7.286 ( -3.868 4.092 -0.598) 5.663 7.317 ( -4.595 -0.210 0.060) 4.600 7.332 ( -3.976 1.148 -0.976) 4.252 7.496 ( -0.826 2.749 1.172) 3.101 7.524 ( 1.223 1.348 -1.355) 2.269 7.638 ( -6.419 -7.977 2.305) 10.495 7.660 ( -5.155 -9.235 0.801) 10.607 7.967 ( -2.448 6.569 3.042) 7.641 7.975 ( 1.120 3.322 1.234) 3.717 8.105 ( -3.298 -1.572 2.211) 4.271 8.137 ( 1.077 -3.703 -0.540) 3.894 8.153 ( -3.261 -1.020 6.849) 7.654 8.216 ( -0.806 0.721 1.082) 1.530 8.337 ( -6.930 2.019 -9.807) 12.177 8.429 ( -4.379 -1.978 -14.925) 15.679 14.554 ( 0.435 0.001 1.988) 2.035 14.561 ( 0.228 -0.055 1.535) 1.553 14.582 ( 1.357 0.046 -0.216) 1.375 14.592 ( 1.362 -0.127 -1.487) 2.020 14.667 ( -0.900 -0.062 2.102) 2.288 14.689 ( -0.915 0.015 0.149) 0.927 14.709 ( 0.549 0.058 -1.488) 1.587 14.720 ( 0.103 -0.029 -2.652) 2.654 14.980 ( -1.085 -0.005 0.739) 1.313 14.983 ( -1.058 0.170 0.757) 1.312 14.989 ( -0.947 -0.190 0.027) 0.966 14.994 ( -1.067 0.017 -0.041) 1.068 15.064 ( 1.577 0.266 0.832) 1.803 15.074 ( 1.253 0.048 0.959) 1.579 15.089 ( 0.814 0.345 -1.258) 1.537 15.101 ( 0.636 -0.392 -1.394) 1.581 18.349 ( 0.188 0.086 1.306) 1.322 18.359 ( 0.456 -0.260 0.636) 0.825 18.381 ( 1.079 0.322 -1.557) 1.922 18.390 ( 0.914 -0.460 -2.456) 2.661 18.463 ( -0.460 1.059 3.154) 3.358 18.500 ( -0.847 1.167 0.875) 1.686 18.512 ( -0.308 -0.477 1.106) 1.243 18.560 ( -0.463 -2.208 -1.349) 2.628 18.672 ( 0.186 0.526 -0.710) 0.903 18.689 ( 0.200 -0.700 -0.166) 0.746 18.712 ( 0.070 0.253 -3.542) 3.552 18.721 ( 0.238 -0.083 -2.963) 2.974 18.983 ( -0.881 0.349 0.743) 1.205 18.994 ( -1.126 -0.089 0.417) 1.204 19.005 ( -0.729 -0.420 -0.136) 0.852 19.023 ( -0.813 -0.902 -1.178) 1.692 19.223 ( -0.900 0.360 1.328) 1.644 19.232 ( -0.880 -0.339 1.249) 1.565 19.251 ( -0.910 0.279 -1.431) 1.719 19.257 ( -0.709 -0.050 -1.171) 1.370 19.398 ( 1.429 1.920 1.373) 2.759 19.429 ( 1.197 2.699 -1.404) 3.269 19.439 ( 1.053 -1.391 1.753) 2.474 19.485 ( 0.824 -1.953 -2.443) 3.234 25.280 ( -1.563 0.025 0.333) 1.598 25.286 ( -1.487 0.003 -0.242) 1.507 25.290 ( -1.521 -0.061 0.304) 1.553 25.294 ( -1.391 0.033 -0.020) 1.392 25.372 ( 1.775 0.086 0.436) 1.830 25.375 ( 1.746 0.086 0.200) 1.759 25.378 ( 1.668 -0.068 0.442) 1.727 25.380 ( 1.600 -0.059 0.259) 1.622 26.407 ( 1.483 1.341 1.196) 2.330 26.434 ( 1.095 0.765 -1.151) 1.764 26.458 ( 2.270 -1.429 0.910) 2.833 26.491 ( 2.768 -0.407 -1.869) 3.364 26.824 ( 4.063 0.618 3.338) 5.294 26.844 ( 4.856 -0.858 1.986) 5.316 26.878 ( 4.091 -0.305 -2.110) 4.613 26.898 ( 4.511 -0.669 -2.865) 5.385 26.972 ( 1.431 4.287 0.977) 4.624 27.019 ( -1.049 5.674 -3.378) 6.686 27.127 ( -0.986 -8.241 4.163) 9.286 27.192 ( -1.853 -6.456 -2.209) 7.071 27.444 ( -4.539 4.496 5.655) 8.532 27.509 ( -4.803 -1.979 5.098) 7.279 27.590 ( -5.611 2.181 -7.059) 9.277 27.616 ( -6.409 -0.577 -4.344) 7.764 27.975 ( 1.913 4.019 5.280) 6.906 28.047 ( -1.938 5.211 1.942) 5.889 28.100 ( -0.848 -2.267 6.863) 7.277 28.272 ( 1.084 -5.780 -5.823) 8.276 28.343 ( -2.130 -1.277 7.121) 7.542 28.417 ( 1.634 0.152 8.996) 9.144 28.481 ( -5.254 1.396 -6.742) 8.661 28.586 ( -0.248 0.051 -6.845) 6.850 ======================= Grid point 72 (31/32) ======================= q-point: ( 0.29 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( -3.484 2.156 5.252) 6.662 1.371 ( -4.427 0.881 1.279) 4.692 1.526 ( -4.925 -6.029 5.479) 9.520 1.612 ( -3.534 -2.899 -2.637) 5.277 1.866 ( -2.317 2.993 3.412) 5.096 1.904 ( -5.993 1.845 -0.205) 6.274 1.926 ( -2.245 0.191 1.781) 2.872 1.972 ( -4.583 0.872 -1.130) 4.801 2.067 ( -1.363 5.982 0.910) 6.202 2.118 ( 1.485 2.233 -3.865) 4.704 2.226 ( -2.639 -5.639 -0.231) 6.230 2.296 ( -2.945 -5.351 -4.563) 7.624 2.410 ( -4.049 1.738 5.020) 6.680 2.450 ( -3.760 -0.941 5.725) 6.913 2.499 ( -4.901 0.686 -2.394) 5.498 2.561 ( -6.884 0.265 -1.918) 7.151 2.793 ( -1.444 1.193 5.718) 6.017 2.831 ( 2.718 -1.068 4.929) 5.729 2.876 ( 0.267 1.258 -1.751) 2.173 2.897 ( 3.898 -0.463 -1.669) 4.266 2.929 ( 0.628 -1.764 8.126) 8.339 3.013 ( 2.448 -0.274 3.241) 4.071 3.046 ( 2.422 1.257 -0.707) 2.818 3.111 ( 4.640 -1.851 -1.330) 5.170 3.114 ( 1.709 0.988 2.083) 2.870 3.132 ( 1.732 -0.213 2.513) 3.059 3.205 ( -1.104 -1.090 -5.264) 5.488 3.210 ( 0.553 -1.860 -3.921) 4.375 3.324 ( -1.547 0.785 8.198) 8.380 3.418 ( -2.015 2.558 7.626) 8.292 3.465 ( -2.620 -0.349 5.036) 5.687 3.485 ( 4.788 0.573 -1.112) 4.948 3.513 ( -0.941 0.090 -1.912) 2.133 3.553 ( 2.377 1.322 7.564) 8.038 3.629 ( 1.715 -0.838 -5.921) 6.221 3.671 ( -2.641 2.130 2.476) 4.200 3.718 ( 2.659 0.204 5.984) 6.552 3.830 ( 2.997 -1.021 -1.151) 3.369 3.891 ( -0.066 1.304 -4.708) 4.886 3.947 ( 0.086 3.049 -2.464) 3.922 3.953 ( -0.690 -1.896 3.182) 3.767 4.026 ( -2.753 2.145 2.714) 4.421 4.106 ( -4.021 -1.585 0.214) 4.327 4.111 ( -0.680 5.353 5.732) 7.873 4.192 ( -3.001 1.681 -3.060) 4.604 4.229 ( -5.341 0.494 0.582) 5.395 4.316 ( -0.446 -1.192 3.848) 4.053 4.341 ( -0.166 -0.586 0.059) 0.612 4.363 ( -0.969 -0.261 -0.395) 1.078 4.373 ( -0.064 -3.045 1.615) 3.448 4.414 ( -3.707 -2.832 -3.763) 5.994 4.479 ( -0.068 -2.062 -0.016) 2.063 4.525 ( -2.160 0.470 -2.715) 3.501 4.531 ( -0.308 0.410 4.251) 4.281 4.558 ( 0.436 1.984 -2.805) 3.463 4.612 ( -1.284 -2.104 -2.324) 3.388 4.642 ( -0.454 0.285 -6.099) 6.123 4.657 ( 0.286 -0.523 -3.144) 3.200 4.694 ( -3.712 -2.790 0.620) 4.685 4.734 ( -0.849 0.029 -0.028) 0.850 4.796 ( 3.314 -0.800 0.285) 3.421 4.816 ( 2.421 -2.845 -0.941) 3.852 4.849 ( 3.819 2.738 0.602) 4.737 4.903 ( 4.987 -1.487 0.759) 5.259 4.934 ( 3.856 -0.217 -1.227) 4.052 5.009 ( 10.316 0.412 8.861) 13.605 5.043 ( 4.825 -1.791 -3.412) 6.175 5.124 ( 6.112 -0.635 4.398) 7.556 5.134 ( 6.595 0.016 6.105) 8.987 5.165 ( 3.366 -0.578 0.804) 3.509 5.267 ( 3.707 0.337 -7.158) 8.068 5.278 ( 2.813 0.409 -3.879) 4.809 5.302 ( 3.951 1.267 0.520) 4.181 5.333 ( 8.109 2.885 -3.983) 9.484 5.392 ( -0.908 -0.561 3.483) 3.643 5.444 ( 0.874 0.803 0.637) 1.347 5.474 ( -1.584 -1.479 0.381) 2.200 5.507 ( 0.326 0.260 0.129) 0.437 5.548 ( 4.119 -2.235 1.479) 4.914 5.570 ( -1.297 -0.932 0.956) 1.861 5.634 ( -2.890 1.413 0.252) 3.226 5.658 ( -2.136 0.686 0.341) 2.269 5.709 ( 5.899 -0.679 -3.132) 6.713 5.722 ( 2.966 -0.902 -2.313) 3.868 5.778 ( -1.751 0.555 1.069) 2.125 5.845 ( -2.413 5.387 -3.918) 7.085 5.939 ( -0.379 1.449 2.685) 3.075 5.970 ( 0.709 -0.604 0.078) 0.934 6.029 ( 2.027 0.038 3.648) 4.173 6.075 ( -0.043 -1.222 4.181) 4.356 6.088 ( 1.737 2.158 1.405) 3.106 6.101 ( 3.434 0.864 -2.467) 4.316 6.136 ( 3.682 5.774 -0.437) 6.861 6.167 ( 1.910 -2.656 -1.666) 3.671 6.233 ( 1.205 -2.604 2.833) 4.032 6.291 ( 4.179 -4.761 -0.434) 6.350 6.409 ( 5.903 0.057 0.441) 5.920 6.443 ( 0.949 -0.006 -3.402) 3.532 6.503 ( 6.338 -2.718 2.060) 7.198 6.536 ( 2.982 -2.437 -1.832) 4.265 6.774 ( 0.334 4.832 2.464) 5.434 6.814 ( 1.018 3.222 -1.444) 3.674 6.851 ( 2.437 -1.000 0.881) 2.778 6.884 ( 0.798 0.344 -2.121) 2.292 7.096 ( -7.639 1.464 3.214) 8.416 7.147 ( -8.530 4.124 -1.685) 9.623 7.243 ( -3.199 0.823 1.506) 3.630 7.269 ( -3.528 1.064 0.122) 3.687 7.383 ( -10.649 -3.926 1.701) 11.476 7.438 ( -10.729 -5.023 -1.958) 12.007 7.546 ( -2.485 -5.160 0.910) 5.799 7.559 ( -4.500 -2.504 0.431) 5.167 7.869 ( -4.360 5.777 2.105) 7.538 7.962 ( -8.083 7.887 -3.375) 11.787 8.011 ( -5.972 -0.529 6.580) 8.902 8.116 ( 2.565 -1.735 -0.555) 3.146 8.135 ( 1.346 -3.326 -2.140) 4.178 8.196 ( -3.517 5.176 -4.925) 7.963 8.248 ( -1.460 -0.255 -1.297) 1.970 8.333 ( -3.894 -5.588 -11.335) 13.224 14.570 ( 1.166 -0.024 2.075) 2.380 14.571 ( 0.772 -0.008 1.897) 2.048 14.611 ( 1.234 0.084 -1.865) 2.238 14.615 ( 0.598 -0.221 -2.180) 2.271 14.658 ( 0.267 -0.033 2.826) 2.839 14.671 ( -0.725 0.046 2.148) 2.267 14.713 ( -0.216 -0.024 -1.817) 1.830 14.715 ( -0.615 0.010 -2.516) 2.590 14.960 ( -0.785 0.015 0.620) 1.001 14.965 ( -0.783 0.102 0.493) 0.931 14.971 ( -0.873 -0.118 -0.181) 0.900 14.974 ( -0.923 -0.052 -0.185) 0.943 15.093 ( 1.271 0.100 0.348) 1.322 15.097 ( 0.943 0.369 0.449) 1.107 15.104 ( 0.678 -0.028 -0.298) 0.741 15.114 ( 0.524 -0.168 -0.768) 0.945 18.362 ( 1.122 0.165 2.027) 2.323 18.374 ( 1.095 -0.393 1.245) 1.704 18.406 ( 1.448 0.333 -2.095) 2.569 18.415 ( 1.630 -0.490 -3.016) 3.463 18.449 ( -1.029 0.232 3.421) 3.580 18.475 ( -1.658 0.286 2.091) 2.683 18.501 ( -0.808 1.224 -1.179) 1.882 18.543 ( -1.382 -1.587 -2.879) 3.566 18.680 ( 0.616 0.325 -0.244) 0.738 18.694 ( 0.299 -0.425 0.062) 0.523 18.717 ( 0.344 0.238 -3.073) 3.102 18.725 ( 0.209 -0.405 -2.925) 2.960 18.964 ( -0.964 0.084 0.948) 1.354 18.971 ( -1.149 -0.256 1.110) 1.618 18.988 ( -0.831 -0.091 -0.756) 1.127 19.003 ( -1.110 -0.239 -1.400) 1.803 19.203 ( -0.928 0.262 1.431) 1.725 19.213 ( -0.982 -0.180 1.446) 1.757 19.231 ( -0.988 0.229 -1.271) 1.626 19.241 ( -0.927 -0.015 -1.205) 1.520 19.429 ( 1.563 1.378 1.550) 2.597 19.456 ( 1.065 -0.236 1.171) 1.601 19.462 ( 1.454 1.016 -0.674) 1.897 19.501 ( 0.634 -1.559 -2.138) 2.721 25.254 ( -1.024 0.063 0.262) 1.058 25.262 ( -1.049 -0.020 -0.203) 1.069 25.263 ( -1.083 -0.084 -0.023) 1.087 25.269 ( -1.055 0.031 -0.349) 1.111 25.405 ( 1.435 0.067 0.474) 1.512 25.407 ( 1.400 0.048 0.334) 1.440 25.408 ( 1.325 -0.063 0.386) 1.381 25.409 ( 1.267 -0.019 0.344) 1.313 26.449 ( 2.743 0.981 0.696) 2.995 26.471 ( 2.440 0.918 -1.168) 2.857 26.509 ( 2.517 -1.378 1.234) 3.123 26.546 ( 2.164 0.525 -2.222) 3.146 26.863 ( 0.397 -0.042 5.063) 5.078 26.943 ( 1.580 -0.059 -0.383) 1.627 26.954 ( 5.885 -0.909 0.271) 5.961 26.989 ( 0.853 -0.123 -4.722) 4.800 27.061 ( 5.554 1.036 1.156) 5.767 27.065 ( 8.653 0.555 0.705) 8.699 27.115 ( 2.253 -3.266 0.101) 3.969 27.153 ( -1.640 -2.721 -2.425) 3.997 27.339 ( -5.649 3.819 4.218) 8.018 27.404 ( -5.241 -0.949 2.991) 6.109 27.454 ( -7.256 0.803 -3.515) 8.103 27.506 ( -4.645 -0.533 -4.847) 6.735 27.973 ( -2.557 1.901 2.503) 4.051 27.990 ( -2.851 3.905 2.451) 5.421 28.035 ( -5.269 -1.143 9.838) 11.218 28.235 ( -6.747 -2.110 -6.730) 9.761 28.352 ( 3.429 -1.142 2.457) 4.370 28.394 ( -1.589 -0.670 -0.977) 1.983 28.442 ( 0.636 0.109 7.001) 7.031 28.570 ( -1.560 0.420 -4.827) 5.090 ======================= Grid point 73 (32/32) ======================= q-point: ( 0.43 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 3.039 2.331 2.461) 4.553 1.340 ( 1.310 -1.666 -0.301) 2.141 1.418 ( -5.122 -3.819 1.237) 6.507 1.467 ( -8.903 -0.262 -3.318) 9.505 1.813 ( -1.942 1.990 1.566) 3.191 1.835 ( -3.308 0.128 1.501) 3.635 1.858 ( 0.226 1.641 -2.966) 3.397 1.903 ( -2.797 0.421 -2.771) 3.959 2.120 ( 4.006 1.286 0.903) 4.304 2.167 ( 1.710 0.924 -1.865) 2.694 2.192 ( 0.166 -1.100 -0.144) 1.121 2.255 ( -2.629 -1.821 -4.971) 5.910 2.338 ( -2.013 1.450 2.951) 3.856 2.369 ( -3.784 -0.811 2.640) 4.685 2.415 ( -1.981 0.893 -2.780) 3.528 2.443 ( -4.178 -1.333 -3.106) 5.374 2.774 ( 0.160 0.216 7.846) 7.851 2.806 ( -2.775 -2.176 6.991) 7.830 2.890 ( 1.198 0.480 -2.989) 3.256 2.913 ( -0.820 -1.376 -3.060) 3.454 2.996 ( 5.720 -1.092 11.878) 13.229 3.063 ( -0.756 1.016 4.694) 4.862 3.099 ( 0.531 1.300 2.157) 2.574 3.107 ( -0.010 0.594 0.414) 0.724 3.137 ( -1.783 0.789 -0.428) 1.996 3.172 ( -4.065 -2.259 4.092) 6.194 3.201 ( 5.929 1.902 -4.220) 7.522 3.290 ( 4.856 -1.480 -2.096) 5.492 3.371 ( -0.986 0.279 6.822) 6.898 3.407 ( 1.646 -0.366 5.770) 6.011 3.452 ( 2.076 -1.153 1.786) 2.971 3.458 ( 4.432 -1.704 0.051) 4.749 3.609 ( 1.993 1.482 8.124) 8.495 3.633 ( 0.108 -0.198 4.812) 4.817 3.652 ( 7.582 -0.061 -1.250) 7.684 3.691 ( 2.217 0.913 0.711) 2.501 3.746 ( -2.673 2.166 5.229) 6.259 3.801 ( -6.605 1.302 1.376) 6.872 3.831 ( -2.964 2.961 -3.479) 5.446 3.901 ( -6.407 -0.332 -1.246) 6.535 3.930 ( 0.953 0.857 -2.618) 2.915 3.974 ( -3.371 -2.367 0.775) 4.192 4.045 ( 4.345 -0.708 -8.630) 9.688 4.104 ( -2.442 0.762 -8.641) 9.011 4.150 ( 1.302 -0.362 -0.075) 1.353 4.200 ( 1.263 2.298 -2.923) 3.927 4.255 ( -6.922 -1.354 -0.129) 7.054 4.277 ( -5.932 -0.184 -2.430) 6.413 4.357 ( 1.472 0.858 3.156) 3.587 4.363 ( 0.937 0.422 0.841) 1.329 4.407 ( 2.291 0.648 0.633) 2.464 4.468 ( -2.752 2.368 -0.394) 3.652 4.499 ( 2.145 1.110 0.011) 2.415 4.550 ( -0.552 2.232 -1.141) 2.567 4.565 ( 1.202 -1.290 -0.660) 1.883 4.579 ( 0.032 -3.043 2.236) 3.777 4.623 ( -2.925 -1.049 -4.681) 5.619 4.626 ( -2.570 -2.273 -0.823) 3.529 4.694 ( 2.068 -1.777 -3.930) 4.783 4.716 ( -0.420 -2.154 -3.411) 4.056 4.859 ( 2.937 -1.371 0.856) 3.353 4.887 ( 2.000 0.223 -1.572) 2.554 4.897 ( 1.851 -0.509 0.334) 1.948 4.945 ( -1.384 0.035 -3.606) 3.862 5.046 ( 9.084 -2.088 8.532) 12.636 5.139 ( 2.184 -0.996 8.551) 8.881 5.191 ( 5.600 0.578 -1.791) 5.907 5.208 ( 3.533 0.821 4.025) 5.418 5.221 ( 1.057 -0.409 3.244) 3.436 5.264 ( 2.786 0.973 0.815) 3.062 5.292 ( -2.636 2.030 2.756) 4.320 5.308 ( 1.922 0.376 -0.801) 2.116 5.341 ( 1.207 -2.034 -0.046) 2.365 5.371 ( 2.784 -0.396 0.800) 2.923 5.401 ( -1.530 -0.784 0.228) 1.735 5.441 ( -2.099 -2.001 0.718) 2.987 5.447 ( -1.844 0.643 3.612) 4.106 5.498 ( -4.453 0.185 2.926) 5.331 5.518 ( 1.554 0.417 -1.467) 2.177 5.556 ( -1.618 -0.773 -2.551) 3.118 5.652 ( 4.421 1.982 4.575) 6.663 5.660 ( 1.008 4.686 2.647) 5.476 5.746 ( 0.286 2.515 -1.415) 2.900 5.776 ( 0.445 -0.168 -2.367) 2.414 5.801 ( 2.638 0.368 -0.266) 2.677 5.878 ( 4.430 -0.224 -3.881) 5.894 5.897 ( -3.246 -0.546 1.488) 3.613 5.966 ( -1.935 -1.288 -2.066) 3.110 6.056 ( 0.690 -0.394 5.058) 5.120 6.065 ( -0.343 -0.566 5.296) 5.337 6.119 ( 2.001 1.659 0.804) 2.720 6.155 ( 0.974 1.162 1.729) 2.299 6.180 ( 0.113 -0.535 -2.691) 2.746 6.192 ( 0.097 -0.352 -4.180) 4.196 6.225 ( 1.723 2.348 -4.584) 5.431 6.292 ( -3.514 -1.422 -6.260) 7.318 6.541 ( 7.602 -1.275 5.168) 9.280 6.585 ( 7.263 -0.690 2.559) 7.731 6.609 ( 3.500 -3.685 2.287) 5.573 6.619 ( 3.799 -2.242 1.647) 4.708 6.802 ( 2.668 3.761 4.255) 6.275 6.849 ( 1.158 3.218 0.252) 3.429 6.867 ( -0.820 0.946 1.847) 2.231 6.902 ( -1.898 0.989 -1.089) 2.402 6.997 ( 0.661 -1.298 0.715) 1.623 7.031 ( -0.821 -0.350 -2.424) 2.583 7.105 ( -9.577 -3.002 2.963) 10.465 7.166 ( -11.496 -4.103 -1.097) 12.255 7.236 ( 1.647 0.215 0.251) 1.680 7.323 ( 2.954 2.884 -5.439) 6.828 7.381 ( -10.407 0.793 2.802) 10.807 7.462 ( -8.045 -0.526 -3.706) 8.873 7.813 ( -0.541 1.724 2.735) 3.278 7.877 ( -5.827 -1.159 5.997) 8.442 7.917 ( 4.583 2.481 -6.746) 8.525 8.052 ( -8.039 2.952 -9.437) 12.744 8.185 ( 3.095 -0.507 -0.114) 3.139 8.210 ( 3.907 -1.032 -2.653) 4.834 8.232 ( -1.327 -0.328 -0.125) 1.373 8.277 ( -2.744 -2.785 -5.427) 6.688 14.589 ( 1.042 -0.035 1.738) 2.027 14.596 ( 1.327 -0.000 1.448) 1.964 14.609 ( -0.828 -0.094 0.626) 1.042 14.618 ( -0.692 0.068 -0.709) 0.993 14.673 ( 0.989 0.035 0.986) 1.397 14.678 ( 1.334 -0.082 -0.118) 1.342 14.696 ( -1.182 0.044 -1.459) 1.878 14.702 ( -0.968 -0.076 -1.421) 1.721 14.951 ( -0.080 -0.046 0.387) 0.398 14.954 ( -0.310 -0.031 0.313) 0.442 14.958 ( -0.343 0.046 -0.249) 0.427 14.959 ( -0.497 0.006 -0.199) 0.536 15.110 ( 0.417 0.226 0.334) 0.580 15.112 ( 0.472 0.017 0.104) 0.483 15.113 ( 0.346 0.012 0.057) 0.351 15.119 ( -0.014 -0.057 -0.353) 0.358 18.390 ( 1.678 0.020 2.618) 3.110 18.401 ( 1.687 -0.250 1.757) 2.449 18.422 ( -1.434 -0.129 2.808) 3.155 18.435 ( 0.282 0.329 -0.174) 0.467 18.439 ( -0.902 0.159 0.492) 1.039 18.447 ( 1.035 -0.437 -2.772) 2.991 18.485 ( -0.310 1.019 -2.850) 3.042 18.509 ( -1.941 -0.787 -3.699) 4.251 18.692 ( 0.504 0.114 0.033) 0.517 18.698 ( -0.007 -0.075 0.057) 0.095 18.724 ( 0.379 0.096 -2.731) 2.759 18.728 ( 0.008 -0.275 -2.888) 2.901 18.950 ( -0.315 -0.175 1.284) 1.334 18.953 ( -0.591 -0.332 1.431) 1.583 18.977 ( -0.122 0.249 -1.240) 1.271 18.984 ( -0.724 0.211 -1.435) 1.621 19.192 ( -0.177 0.095 1.525) 1.538 19.197 ( -0.621 -0.090 1.571) 1.692 19.219 ( -0.157 0.120 -1.182) 1.199 19.224 ( -0.667 0.017 -1.159) 1.337 19.455 ( 0.977 0.522 1.858) 2.163 19.465 ( -0.059 -0.369 2.009) 2.044 19.491 ( 1.207 0.602 -1.671) 2.148 19.505 ( -0.237 -0.647 -1.896) 2.017 25.241 ( -0.234 0.028 0.268) 0.357 25.245 ( -0.543 -0.024 0.282) 0.612 25.251 ( -0.200 -0.032 -0.664) 0.694 25.254 ( -0.459 0.009 -0.603) 0.758 25.425 ( 0.567 0.047 0.475) 0.741 25.426 ( 0.493 -0.001 0.423) 0.650 25.426 ( 0.487 0.003 0.395) 0.627 25.427 ( 0.486 -0.015 0.306) 0.575 26.506 ( 2.778 0.909 0.381) 2.947 26.518 ( 1.919 0.877 -0.379) 2.143 26.541 ( 0.532 -0.549 0.044) 0.766 26.557 ( -1.048 1.086 -1.374) 2.041 26.886 ( 2.207 -2.103 4.494) 5.430 26.935 ( -2.025 -2.579 3.607) 4.875 26.993 ( 0.902 -1.914 -4.796) 5.242 27.022 ( -0.440 -2.008 -3.827) 4.344 27.127 ( 4.192 1.236 1.358) 4.577 27.161 ( 3.447 1.233 -1.610) 4.000 27.212 ( 0.716 2.327 0.698) 2.533 27.224 ( -0.940 -0.320 -0.279) 1.032 27.276 ( 5.847 1.200 1.016) 6.055 27.311 ( -1.348 1.445 -1.628) 2.561 27.347 ( -3.628 -1.302 2.992) 4.879 27.419 ( -5.058 -0.317 -3.201) 5.994 27.907 ( -2.034 1.542 5.148) 5.746 27.929 ( -4.177 0.402 8.231) 9.239 27.979 ( 1.634 0.712 -2.389) 2.980 28.074 ( -7.743 -0.377 -5.673) 9.606 28.404 ( 1.801 -0.975 3.182) 3.785 28.434 ( 0.928 -0.182 3.718) 3.836 28.440 ( 2.385 -0.557 1.517) 2.881 28.520 ( -3.571 0.147 -2.516) 4.371 =================== 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 3/28224 10.0 65.707 64.501 78.754 0.000 0.000 -0.000 3/28224 20.0 9.886 11.362 15.872 0.000 0.000 -0.000 3/28224 30.0 3.919 4.551 6.490 0.000 0.000 -0.000 3/28224 40.0 2.224 2.516 3.641 0.000 0.000 -0.000 3/28224 50.0 1.519 1.659 2.446 0.000 0.000 -0.000 3/28224 60.0 1.156 1.220 1.830 0.000 0.000 -0.000 3/28224 70.0 0.941 0.962 1.465 0.000 0.000 -0.000 3/28224 80.0 0.800 0.797 1.226 0.000 0.000 -0.000 3/28224 90.0 0.700 0.682 1.059 0.000 0.000 -0.000 3/28224 100.0 0.625 0.598 0.935 0.000 0.000 -0.000 3/28224 110.0 0.566 0.534 0.839 0.000 0.000 -0.000 3/28224 120.0 0.519 0.483 0.762 0.000 0.000 -0.000 3/28224 130.0 0.479 0.442 0.699 0.000 0.000 -0.000 3/28224 140.0 0.446 0.408 0.647 0.000 0.000 -0.000 3/28224 150.0 0.417 0.379 0.603 0.000 0.000 -0.000 3/28224 160.0 0.393 0.354 0.565 0.000 0.000 -0.000 3/28224 170.0 0.371 0.332 0.532 0.000 0.000 -0.000 3/28224 180.0 0.351 0.314 0.503 0.000 0.000 -0.000 3/28224 190.0 0.334 0.297 0.477 0.000 0.000 -0.000 3/28224 200.0 0.319 0.282 0.455 0.000 0.000 -0.000 3/28224 210.0 0.305 0.269 0.434 0.000 0.000 -0.000 3/28224 220.0 0.292 0.257 0.416 0.000 0.000 -0.000 3/28224 230.0 0.281 0.246 0.399 0.000 0.000 -0.000 3/28224 240.0 0.270 0.236 0.384 0.000 0.000 -0.000 3/28224 250.0 0.260 0.227 0.370 0.000 0.000 -0.000 3/28224 260.0 0.252 0.218 0.358 0.000 0.000 -0.000 3/28224 270.0 0.243 0.211 0.346 0.000 0.000 -0.000 3/28224 280.0 0.236 0.203 0.335 0.000 0.000 -0.000 3/28224 290.0 0.228 0.197 0.325 0.000 0.000 -0.000 3/28224 300.0 0.222 0.190 0.315 0.000 0.000 -0.000 3/28224 310.0 0.215 0.185 0.307 0.000 0.000 -0.000 3/28224 320.0 0.210 0.179 0.298 0.000 0.000 -0.000 3/28224 330.0 0.204 0.174 0.290 0.000 0.000 -0.000 3/28224 340.0 0.199 0.169 0.283 0.000 0.000 -0.000 3/28224 350.0 0.194 0.165 0.276 0.000 0.000 -0.000 3/28224 360.0 0.189 0.161 0.269 0.000 0.000 -0.000 3/28224 370.0 0.185 0.156 0.263 0.000 0.000 -0.000 3/28224 380.0 0.180 0.153 0.257 0.000 0.000 -0.000 3/28224 390.0 0.176 0.149 0.251 0.000 0.000 -0.000 3/28224 400.0 0.173 0.145 0.246 0.000 0.000 -0.000 3/28224 410.0 0.169 0.142 0.241 0.000 0.000 -0.000 3/28224 420.0 0.165 0.139 0.236 0.000 0.000 -0.000 3/28224 430.0 0.162 0.136 0.231 0.000 0.000 -0.000 3/28224 440.0 0.159 0.133 0.227 0.000 0.000 -0.000 3/28224 450.0 0.156 0.130 0.222 0.000 0.000 -0.000 3/28224 460.0 0.153 0.128 0.218 0.000 0.000 -0.000 3/28224 470.0 0.150 0.125 0.214 0.000 0.000 -0.000 3/28224 480.0 0.147 0.123 0.210 0.000 0.000 -0.000 3/28224 490.0 0.144 0.120 0.206 0.000 0.000 -0.000 3/28224 500.0 0.142 0.118 0.203 0.000 0.000 -0.000 3/28224 510.0 0.139 0.116 0.199 0.000 0.000 -0.000 3/28224 520.0 0.137 0.114 0.196 0.000 0.000 -0.000 3/28224 530.0 0.134 0.112 0.192 0.000 0.000 -0.000 3/28224 540.0 0.132 0.110 0.189 0.000 0.000 -0.000 3/28224 550.0 0.130 0.108 0.186 0.000 0.000 -0.000 3/28224 560.0 0.128 0.106 0.183 0.000 0.000 -0.000 3/28224 570.0 0.126 0.104 0.180 0.000 0.000 -0.000 3/28224 580.0 0.124 0.103 0.178 0.000 0.000 -0.000 3/28224 590.0 0.122 0.101 0.175 0.000 0.000 -0.000 3/28224 600.0 0.120 0.099 0.172 0.000 0.000 -0.000 3/28224 610.0 0.118 0.098 0.170 0.000 0.000 -0.000 3/28224 620.0 0.117 0.096 0.167 0.000 0.000 -0.000 3/28224 630.0 0.115 0.095 0.165 0.000 0.000 -0.000 3/28224 640.0 0.113 0.093 0.163 0.000 0.000 -0.000 3/28224 650.0 0.112 0.092 0.160 0.000 0.000 -0.000 3/28224 660.0 0.110 0.091 0.158 0.000 0.000 -0.000 3/28224 670.0 0.109 0.089 0.156 0.000 0.000 -0.000 3/28224 680.0 0.107 0.088 0.154 0.000 0.000 -0.000 3/28224 690.0 0.106 0.087 0.152 0.000 0.000 -0.000 3/28224 700.0 0.104 0.086 0.150 0.000 0.000 -0.000 3/28224 710.0 0.103 0.085 0.148 0.000 0.000 -0.000 3/28224 720.0 0.102 0.083 0.146 0.000 0.000 -0.000 3/28224 730.0 0.100 0.082 0.144 0.000 0.000 -0.000 3/28224 740.0 0.099 0.081 0.142 0.000 0.000 -0.000 3/28224 750.0 0.098 0.080 0.141 0.000 0.000 -0.000 3/28224 760.0 0.097 0.079 0.139 0.000 0.000 -0.000 3/28224 770.0 0.096 0.078 0.137 0.000 0.000 -0.000 3/28224 780.0 0.094 0.077 0.136 0.000 0.000 -0.000 3/28224 790.0 0.093 0.076 0.134 0.000 0.000 -0.000 3/28224 800.0 0.092 0.075 0.132 0.000 0.000 -0.000 3/28224 810.0 0.091 0.074 0.131 0.000 0.000 -0.000 3/28224 820.0 0.090 0.074 0.129 0.000 0.000 -0.000 3/28224 830.0 0.089 0.073 0.128 0.000 0.000 -0.000 3/28224 840.0 0.088 0.072 0.126 0.000 0.000 -0.000 3/28224 850.0 0.087 0.071 0.125 0.000 0.000 -0.000 3/28224 860.0 0.086 0.070 0.124 0.000 0.000 -0.000 3/28224 870.0 0.085 0.070 0.122 0.000 0.000 -0.000 3/28224 880.0 0.084 0.069 0.121 0.000 0.000 -0.000 3/28224 890.0 0.083 0.068 0.120 0.000 0.000 -0.000 3/28224 900.0 0.082 0.067 0.119 0.000 0.000 -0.000 3/28224 910.0 0.082 0.067 0.117 0.000 0.000 -0.000 3/28224 920.0 0.081 0.066 0.116 0.000 0.000 -0.000 3/28224 930.0 0.080 0.065 0.115 0.000 0.000 -0.000 3/28224 940.0 0.079 0.064 0.114 0.000 0.000 -0.000 3/28224 950.0 0.078 0.064 0.113 0.000 0.000 -0.000 3/28224 960.0 0.078 0.063 0.112 0.000 0.000 -0.000 3/28224 970.0 0.077 0.063 0.110 0.000 0.000 -0.000 3/28224 980.0 0.076 0.062 0.109 0.000 0.000 -0.000 3/28224 990.0 0.075 0.061 0.108 0.000 0.000 -0.000 3/28224 1000.0 0.075 0.061 0.107 0.000 0.000 -0.000 3/28224 Thermal conductivity related properties were written into "kappa-m737.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:33:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|