----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 20:30:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-42_1c (114) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.746868080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.746868080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.927531540000000 Atomic positions (fractional): *1 Sn 0.37696486950912 0.80184488898037 0.50258614429776 118.710 2 Sn 0.12303513049088 0.30184488898037 0.99741385570224 118.710 3 Sn 0.62303513049088 0.19815511101962 0.50258614429776 118.710 4 Sn 0.87696486950912 0.69815511101963 0.99741385570224 118.710 5 Sn 0.80184488898037 0.62303513049088 0.49741385570224 118.710 6 Sn 0.30184488898037 0.87696486950912 0.00258614429776 118.710 7 Sn 0.19815511101962 0.37696486950912 0.49741385570224 118.710 8 Sn 0.69815511101963 0.12303513049088 0.00258614429776 118.710 *9 Sn 0.50000000000000 0.50000000000000 0.78330570850618 118.710 10 Sn 0.00000000000000 0.00000000000000 0.71669429149382 118.710 11 Sn 0.50000000000000 0.50000000000000 0.21669429149381 118.710 12 Sn 0.00000000000000 0.00000000000000 0.28330570850618 118.710 *13 H 0.17237576650091 0.66573061013172 0.74292970377979 1.008 14 H 0.32762423349909 0.16573061013172 0.75707029622021 1.008 15 H 0.82762423349909 0.33426938986828 0.74292970377979 1.008 16 H 0.67237576650091 0.83426938986828 0.75707029622021 1.008 17 H 0.66573061013172 0.82762423349909 0.25707029622021 1.008 18 H 0.16573061013172 0.67237576650091 0.24292970377979 1.008 19 H 0.33426938986828 0.17237576650091 0.25707029622021 1.008 20 H 0.83426938986828 0.32762423349909 0.24292970377979 1.008 *21 O 0.25117288086443 0.60815291071288 0.66849896148218 15.999 22 O 0.24882711913557 0.10815291071288 0.83150103851782 15.999 23 O 0.74882711913557 0.39184708928712 0.66849896148218 15.999 24 O 0.75117288086443 0.89184708928712 0.83150103851782 15.999 25 O 0.60815291071288 0.74882711913557 0.33150103851782 15.999 26 O 0.10815291071288 0.75117288086443 0.16849896148218 15.999 27 O 0.39184708928712 0.25117288086443 0.33150103851782 15.999 28 O 0.89184708928712 0.24882711913557 0.16849896148218 15.999 *29 O 0.58301887930429 0.69274544501916 0.62711189502141 15.999 30 O 0.91698112069571 0.19274544501916 0.87288810497859 15.999 31 O 0.41698112069571 0.30725455498084 0.62711189502141 15.999 32 O 0.08301887930429 0.80725455498084 0.87288810497859 15.999 33 O 0.69274544501916 0.41698112069571 0.37288810497858 15.999 34 O 0.19274544501916 0.08301887930429 0.12711189502142 15.999 35 O 0.30725455498084 0.58301887930429 0.37288810497858 15.999 36 O 0.80725455498084 0.91698112069571 0.12711189502142 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.746868080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.746868080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.927531540000000 Atomic positions (fractional): *1 Sn 0.37696486950912 0.80184488898037 0.50258614429776 118.710 > 1 2 Sn 0.12303513049088 0.30184488898037 0.99741385570224 118.710 > 2 3 Sn 0.62303513049088 0.19815511101962 0.50258614429776 118.710 > 3 4 Sn 0.87696486950912 0.69815511101963 0.99741385570224 118.710 > 4 5 Sn 0.80184488898037 0.62303513049088 0.49741385570224 118.710 > 5 6 Sn 0.30184488898037 0.87696486950912 0.00258614429776 118.710 > 6 7 Sn 0.19815511101962 0.37696486950912 0.49741385570224 118.710 > 7 8 Sn 0.69815511101963 0.12303513049088 0.00258614429776 118.710 > 8 *9 Sn 0.50000000000000 0.50000000000000 0.78330570850618 118.710 > 9 10 Sn 0.00000000000000 0.00000000000000 0.71669429149382 118.710 > 10 11 Sn 0.50000000000000 0.50000000000000 0.21669429149381 118.710 > 11 12 Sn 0.00000000000000 0.00000000000000 0.28330570850618 118.710 > 12 *13 H 0.17237576650091 0.66573061013172 0.74292970377979 1.008 > 13 14 H 0.32762423349909 0.16573061013172 0.75707029622021 1.008 > 14 15 H 0.82762423349909 0.33426938986828 0.74292970377979 1.008 > 15 16 H 0.67237576650091 0.83426938986828 0.75707029622021 1.008 > 16 17 H 0.66573061013172 0.82762423349909 0.25707029622021 1.008 > 17 18 H 0.16573061013172 0.67237576650091 0.24292970377979 1.008 > 18 19 H 0.33426938986828 0.17237576650091 0.25707029622021 1.008 > 19 20 H 0.83426938986828 0.32762423349909 0.24292970377979 1.008 > 20 *21 O 0.25117288086443 0.60815291071288 0.66849896148218 15.999 > 21 22 O 0.24882711913557 0.10815291071288 0.83150103851782 15.999 > 22 23 O 0.74882711913557 0.39184708928712 0.66849896148218 15.999 > 23 24 O 0.75117288086443 0.89184708928712 0.83150103851782 15.999 > 24 25 O 0.60815291071288 0.74882711913557 0.33150103851782 15.999 > 25 26 O 0.10815291071288 0.75117288086443 0.16849896148218 15.999 > 26 27 O 0.39184708928712 0.25117288086443 0.33150103851782 15.999 > 27 28 O 0.89184708928712 0.24882711913557 0.16849896148218 15.999 > 28 *29 O 0.58301887930429 0.69274544501916 0.62711189502141 15.999 > 29 30 O 0.91698112069571 0.19274544501916 0.87288810497859 15.999 > 30 31 O 0.41698112069571 0.30725455498084 0.62711189502141 15.999 > 31 32 O 0.08301887930429 0.80725455498084 0.87288810497859 15.999 > 32 33 O 0.69274544501916 0.41698112069571 0.37288810497858 15.999 > 33 34 O 0.19274544501916 0.08301887930429 0.12711189502142 15.999 > 34 35 O 0.30725455498084 0.58301887930429 0.37288810497858 15.999 > 35 36 O 0.80725455498084 0.91698112069571 0.12711189502142 15.999 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.493736159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.493736159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.927531540000000 Atomic positions (fractional): *1 Sn 0.18848243475456 0.40092244449019 0.50258614429776 118.710 > 1 2 Sn 0.68848243475456 0.40092244449019 0.50258614429776 118.710 > 1 3 Sn 0.18848243475456 0.90092244449019 0.50258614429776 118.710 > 1 4 Sn 0.68848243475456 0.90092244449019 0.50258614429776 118.710 > 1 5 Sn 0.06151756524544 0.15092244449019 0.99741385570224 118.710 > 2 6 Sn 0.56151756524544 0.15092244449019 0.99741385570224 118.710 > 2 7 Sn 0.06151756524544 0.65092244449019 0.99741385570224 118.710 > 2 8 Sn 0.56151756524544 0.65092244449019 0.99741385570224 118.710 > 2 9 Sn 0.31151756524544 0.09907755550981 0.50258614429776 118.710 > 3 10 Sn 0.81151756524544 0.09907755550981 0.50258614429776 118.710 > 3 11 Sn 0.31151756524544 0.59907755550981 0.50258614429776 118.710 > 3 12 Sn 0.81151756524544 0.59907755550981 0.50258614429776 118.710 > 3 13 Sn 0.43848243475456 0.34907755550981 0.99741385570224 118.710 > 4 14 Sn 0.93848243475456 0.34907755550981 0.99741385570224 118.710 > 4 15 Sn 0.43848243475456 0.84907755550981 0.99741385570224 118.710 > 4 16 Sn 0.93848243475456 0.84907755550981 0.99741385570224 118.710 > 4 17 Sn 0.40092244449019 0.31151756524544 0.49741385570224 118.710 > 5 18 Sn 0.90092244449019 0.31151756524544 0.49741385570224 118.710 > 5 19 Sn 0.40092244449019 0.81151756524544 0.49741385570224 118.710 > 5 20 Sn 0.90092244449019 0.81151756524544 0.49741385570224 118.710 > 5 21 Sn 0.15092244449019 0.43848243475456 0.00258614429776 118.710 > 6 22 Sn 0.65092244449019 0.43848243475456 0.00258614429776 118.710 > 6 23 Sn 0.15092244449019 0.93848243475456 0.00258614429776 118.710 > 6 24 Sn 0.65092244449019 0.93848243475456 0.00258614429776 118.710 > 6 25 Sn 0.09907755550981 0.18848243475456 0.49741385570224 118.710 > 7 26 Sn 0.59907755550981 0.18848243475456 0.49741385570224 118.710 > 7 27 Sn 0.09907755550981 0.68848243475456 0.49741385570224 118.710 > 7 28 Sn 0.59907755550981 0.68848243475456 0.49741385570224 118.710 > 7 29 Sn 0.34907755550981 0.06151756524544 0.00258614429776 118.710 > 8 30 Sn 0.84907755550981 0.06151756524544 0.00258614429776 118.710 > 8 31 Sn 0.34907755550981 0.56151756524544 0.00258614429776 118.710 > 8 32 Sn 0.84907755550981 0.56151756524544 0.00258614429776 118.710 > 8 *33 Sn 0.25000000000000 0.25000000000000 0.78330570850618 118.710 > 9 34 Sn 0.75000000000000 0.25000000000000 0.78330570850618 118.710 > 9 35 Sn 0.25000000000000 0.75000000000000 0.78330570850618 118.710 > 9 36 Sn 0.75000000000000 0.75000000000000 0.78330570850618 118.710 > 9 37 Sn 0.00000000000000 0.00000000000000 0.71669429149382 118.710 > 10 38 Sn 0.50000000000000 0.00000000000000 0.71669429149382 118.710 > 10 39 Sn 0.00000000000000 0.50000000000000 0.71669429149382 118.710 > 10 40 Sn 0.50000000000000 0.50000000000000 0.71669429149382 118.710 > 10 41 Sn 0.25000000000000 0.25000000000000 0.21669429149381 118.710 > 11 42 Sn 0.75000000000000 0.25000000000000 0.21669429149381 118.710 > 11 43 Sn 0.25000000000000 0.75000000000000 0.21669429149381 118.710 > 11 44 Sn 0.75000000000000 0.75000000000000 0.21669429149381 118.710 > 11 45 Sn 0.00000000000000 0.00000000000000 0.28330570850618 118.710 > 12 46 Sn 0.50000000000000 0.00000000000000 0.28330570850618 118.710 > 12 47 Sn 0.00000000000000 0.50000000000000 0.28330570850618 118.710 > 12 48 Sn 0.50000000000000 0.50000000000000 0.28330570850618 118.710 > 12 *49 H 0.08618788325045 0.33286530506586 0.74292970377979 1.008 > 13 50 H 0.58618788325045 0.33286530506586 0.74292970377979 1.008 > 13 51 H 0.08618788325045 0.83286530506586 0.74292970377979 1.008 > 13 52 H 0.58618788325045 0.83286530506586 0.74292970377979 1.008 > 13 53 H 0.16381211674955 0.08286530506586 0.75707029622021 1.008 > 14 54 H 0.66381211674955 0.08286530506586 0.75707029622021 1.008 > 14 55 H 0.16381211674955 0.58286530506586 0.75707029622021 1.008 > 14 56 H 0.66381211674955 0.58286530506586 0.75707029622021 1.008 > 14 57 H 0.41381211674955 0.16713469493414 0.74292970377979 1.008 > 15 58 H 0.91381211674955 0.16713469493414 0.74292970377979 1.008 > 15 59 H 0.41381211674955 0.66713469493414 0.74292970377979 1.008 > 15 60 H 0.91381211674955 0.66713469493414 0.74292970377979 1.008 > 15 61 H 0.33618788325045 0.41713469493414 0.75707029622021 1.008 > 16 62 H 0.83618788325045 0.41713469493414 0.75707029622021 1.008 > 16 63 H 0.33618788325045 0.91713469493414 0.75707029622021 1.008 > 16 64 H 0.83618788325045 0.91713469493414 0.75707029622021 1.008 > 16 65 H 0.33286530506586 0.41381211674955 0.25707029622021 1.008 > 17 66 H 0.83286530506586 0.41381211674955 0.25707029622021 1.008 > 17 67 H 0.33286530506586 0.91381211674955 0.25707029622021 1.008 > 17 68 H 0.83286530506586 0.91381211674955 0.25707029622021 1.008 > 17 69 H 0.08286530506586 0.33618788325045 0.24292970377979 1.008 > 18 70 H 0.58286530506586 0.33618788325045 0.24292970377979 1.008 > 18 71 H 0.08286530506586 0.83618788325045 0.24292970377979 1.008 > 18 72 H 0.58286530506586 0.83618788325045 0.24292970377979 1.008 > 18 73 H 0.16713469493414 0.08618788325045 0.25707029622021 1.008 > 19 74 H 0.66713469493414 0.08618788325045 0.25707029622021 1.008 > 19 75 H 0.16713469493414 0.58618788325045 0.25707029622021 1.008 > 19 76 H 0.66713469493414 0.58618788325045 0.25707029622021 1.008 > 19 77 H 0.41713469493414 0.16381211674955 0.24292970377979 1.008 > 20 78 H 0.91713469493414 0.16381211674955 0.24292970377979 1.008 > 20 79 H 0.41713469493414 0.66381211674955 0.24292970377979 1.008 > 20 80 H 0.91713469493414 0.66381211674955 0.24292970377979 1.008 > 20 *81 O 0.12558644043221 0.30407645535644 0.66849896148218 15.999 > 21 82 O 0.62558644043221 0.30407645535644 0.66849896148218 15.999 > 21 83 O 0.12558644043221 0.80407645535644 0.66849896148218 15.999 > 21 84 O 0.62558644043221 0.80407645535644 0.66849896148218 15.999 > 21 85 O 0.12441355956779 0.05407645535644 0.83150103851782 15.999 > 22 86 O 0.62441355956779 0.05407645535644 0.83150103851782 15.999 > 22 87 O 0.12441355956779 0.55407645535644 0.83150103851782 15.999 > 22 88 O 0.62441355956779 0.55407645535644 0.83150103851782 15.999 > 22 89 O 0.37441355956779 0.19592354464356 0.66849896148218 15.999 > 23 90 O 0.87441355956779 0.19592354464356 0.66849896148218 15.999 > 23 91 O 0.37441355956779 0.69592354464356 0.66849896148218 15.999 > 23 92 O 0.87441355956779 0.69592354464356 0.66849896148218 15.999 > 23 93 O 0.37558644043221 0.44592354464356 0.83150103851782 15.999 > 24 94 O 0.87558644043221 0.44592354464356 0.83150103851782 15.999 > 24 95 O 0.37558644043221 0.94592354464356 0.83150103851782 15.999 > 24 96 O 0.87558644043221 0.94592354464356 0.83150103851782 15.999 > 24 97 O 0.30407645535644 0.37441355956779 0.33150103851782 15.999 > 25 98 O 0.80407645535644 0.37441355956779 0.33150103851782 15.999 > 25 99 O 0.30407645535644 0.87441355956779 0.33150103851782 15.999 > 25 100 O 0.80407645535644 0.87441355956779 0.33150103851782 15.999 > 25 101 O 0.05407645535644 0.37558644043221 0.16849896148218 15.999 > 26 102 O 0.55407645535644 0.37558644043221 0.16849896148218 15.999 > 26 103 O 0.05407645535644 0.87558644043221 0.16849896148218 15.999 > 26 104 O 0.55407645535644 0.87558644043221 0.16849896148218 15.999 > 26 105 O 0.19592354464356 0.12558644043221 0.33150103851782 15.999 > 27 106 O 0.69592354464356 0.12558644043221 0.33150103851782 15.999 > 27 107 O 0.19592354464356 0.62558644043221 0.33150103851782 15.999 > 27 108 O 0.69592354464356 0.62558644043221 0.33150103851782 15.999 > 27 109 O 0.44592354464356 0.12441355956779 0.16849896148218 15.999 > 28 110 O 0.94592354464356 0.12441355956779 0.16849896148218 15.999 > 28 111 O 0.44592354464356 0.62441355956779 0.16849896148218 15.999 > 28 112 O 0.94592354464356 0.62441355956779 0.16849896148218 15.999 > 28 *113 O 0.29150943965214 0.34637272250958 0.62711189502141 15.999 > 29 114 O 0.79150943965214 0.34637272250958 0.62711189502141 15.999 > 29 115 O 0.29150943965214 0.84637272250958 0.62711189502141 15.999 > 29 116 O 0.79150943965214 0.84637272250958 0.62711189502141 15.999 > 29 117 O 0.45849056034786 0.09637272250958 0.87288810497859 15.999 > 30 118 O 0.95849056034786 0.09637272250958 0.87288810497859 15.999 > 30 119 O 0.45849056034786 0.59637272250958 0.87288810497859 15.999 > 30 120 O 0.95849056034786 0.59637272250958 0.87288810497859 15.999 > 30 121 O 0.20849056034786 0.15362727749042 0.62711189502141 15.999 > 31 122 O 0.70849056034786 0.15362727749042 0.62711189502141 15.999 > 31 123 O 0.20849056034786 0.65362727749042 0.62711189502141 15.999 > 31 124 O 0.70849056034786 0.65362727749042 0.62711189502141 15.999 > 31 125 O 0.04150943965214 0.40362727749042 0.87288810497859 15.999 > 32 126 O 0.54150943965214 0.40362727749042 0.87288810497859 15.999 > 32 127 O 0.04150943965214 0.90362727749042 0.87288810497859 15.999 > 32 128 O 0.54150943965214 0.90362727749042 0.87288810497859 15.999 > 32 129 O 0.34637272250958 0.20849056034786 0.37288810497858 15.999 > 33 130 O 0.84637272250958 0.20849056034786 0.37288810497858 15.999 > 33 131 O 0.34637272250958 0.70849056034786 0.37288810497858 15.999 > 33 132 O 0.84637272250958 0.70849056034786 0.37288810497858 15.999 > 33 133 O 0.09637272250958 0.04150943965214 0.12711189502142 15.999 > 34 134 O 0.59637272250958 0.04150943965214 0.12711189502142 15.999 > 34 135 O 0.09637272250958 0.54150943965214 0.12711189502142 15.999 > 34 136 O 0.59637272250958 0.54150943965214 0.12711189502142 15.999 > 34 137 O 0.15362727749042 0.29150943965214 0.37288810497858 15.999 > 35 138 O 0.65362727749042 0.29150943965214 0.37288810497858 15.999 > 35 139 O 0.15362727749042 0.79150943965214 0.37288810497858 15.999 > 35 140 O 0.65362727749042 0.79150943965214 0.37288810497858 15.999 > 35 141 O 0.40362727749042 0.45849056034786 0.12711189502142 15.999 > 36 142 O 0.90362727749042 0.45849056034786 0.12711189502142 15.999 > 36 143 O 0.40362727749042 0.95849056034786 0.12711189502142 15.999 > 36 144 O 0.90362727749042 0.95849056034786 0.12711189502142 15.999 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.9420036 0.0000000 0.0000000 0.0000000 5.9420036 0.0000000 0.0000000 0.0000000 5.3601614 -------------------------- Born effective charges -------------------------- 1 Sn 2.4285244 -0.4443346 -0.0263997 -0.3570303 3.2465834 -0.0433686 -0.0142894 -0.0318445 2.1914298 2 Sn 2.4285244 0.4443346 -0.0263997 0.3570303 3.2465834 0.0433686 -0.0142894 0.0318445 2.1914298 3 Sn 2.4285244 -0.4443346 0.0263997 -0.3570303 3.2465834 0.0433686 0.0142894 0.0318445 2.1914298 4 Sn 2.4285244 0.4443346 0.0263997 0.3570303 3.2465834 -0.0433686 0.0142894 -0.0318445 2.1914298 5 Sn 3.2465834 0.3570303 0.0433686 0.4443346 2.4285244 -0.0263997 0.0318445 -0.0142894 2.1914298 6 Sn 3.2465834 -0.3570303 -0.0433686 -0.4443346 2.4285244 -0.0263997 -0.0318445 -0.0142894 2.1914298 7 Sn 3.2465834 0.3570303 -0.0433686 0.4443346 2.4285244 0.0263997 -0.0318445 0.0142894 2.1914298 8 Sn 3.2465834 -0.3570303 0.0433686 -0.4443346 2.4285244 0.0263997 0.0318445 0.0142894 2.1914298 9 Sn 2.2061549 -0.0043593 0.0000000 -0.0824765 2.2094927 0.0000000 0.0000000 0.0000000 3.6012265 10 Sn 2.2061549 0.0043593 0.0000000 0.0824765 2.2094927 0.0000000 0.0000000 0.0000000 3.6012265 11 Sn 2.2094927 0.0824765 0.0000000 0.0043593 2.2061549 0.0000000 0.0000000 0.0000000 3.6012265 12 Sn 2.2094927 -0.0824765 0.0000000 -0.0043593 2.2061549 0.0000000 0.0000000 0.0000000 3.6012265 13 H 0.6439962 -0.5038853 -0.5025510 -0.5201172 0.6840398 0.5076302 -0.4985863 0.4703050 0.8997515 14 H 0.6439962 0.5038853 -0.5025510 0.5201172 0.6840398 -0.5076302 -0.4985863 -0.4703050 0.8997515 15 H 0.6439962 -0.5038853 0.5025510 -0.5201172 0.6840398 -0.5076302 0.4985863 -0.4703050 0.8997515 16 H 0.6439962 0.5038853 0.5025510 0.5201172 0.6840398 0.5076302 0.4985863 0.4703050 0.8997515 17 H 0.6840398 0.5201172 -0.5076302 0.5038853 0.6439962 -0.5025510 -0.4703050 -0.4985863 0.8997515 18 H 0.6840398 -0.5201172 0.5076302 -0.5038853 0.6439962 -0.5025510 0.4703050 -0.4985863 0.8997515 19 H 0.6840398 0.5201172 0.5076302 0.5038853 0.6439962 0.5025510 0.4703050 0.4985863 0.8997515 20 H 0.6840398 -0.5201172 -0.5076302 -0.5038853 0.6439962 0.5025510 -0.4703050 0.4985863 0.8997515 21 O -2.0393079 0.1229687 -0.1036836 0.2259674 -2.3555384 -0.0451742 -0.0985221 0.0084128 -2.3607846 22 O -2.0393079 -0.1229687 -0.1036836 -0.2259674 -2.3555384 0.0451742 -0.0985221 -0.0084128 -2.3607846 23 O -2.0393079 0.1229687 0.1036836 0.2259674 -2.3555384 0.0451742 0.0985221 -0.0084128 -2.3607846 24 O -2.0393079 -0.1229687 0.1036836 -0.2259674 -2.3555384 -0.0451742 0.0985221 0.0084128 -2.3607846 25 O -2.3555384 -0.2259674 0.0451742 -0.1229687 -2.0393079 -0.1036836 -0.0084128 -0.0985221 -2.3607846 26 O -2.3555384 0.2259674 -0.0451742 0.1229687 -2.0393079 -0.1036836 0.0084128 -0.0985221 -2.3607846 27 O -2.3555384 -0.2259674 -0.0451742 -0.1229687 -2.0393079 0.1036836 0.0084128 0.0985221 -2.3607846 28 O -2.3555384 0.2259674 0.0451742 0.1229687 -2.0393079 0.1036836 -0.0084128 0.0985221 -2.3607846 29 O -2.8563843 0.3156914 0.1226534 0.3137985 -1.9597370 0.6266596 0.2092777 0.6379986 -2.5310099 30 O -2.8563843 -0.3156914 0.1226534 -0.3137985 -1.9597370 -0.6266596 0.2092777 -0.6379986 -2.5310099 31 O -2.8563843 0.3156914 -0.1226534 0.3137985 -1.9597370 -0.6266596 -0.2092777 -0.6379986 -2.5310099 32 O -2.8563843 -0.3156914 -0.1226534 -0.3137985 -1.9597370 0.6266596 -0.2092777 0.6379986 -2.5310099 33 O -1.9597370 -0.3137985 -0.6266596 -0.3156914 -2.8563843 0.1226534 -0.6379986 0.2092777 -2.5310099 34 O -1.9597370 0.3137985 0.6266596 0.3156914 -2.8563843 0.1226534 0.6379986 0.2092777 -2.5310099 35 O -1.9597370 -0.3137985 0.6266596 -0.3156914 -2.8563843 -0.1226534 0.6379986 -0.2092777 -2.5310099 36 O -1.9597370 0.3137985 -0.6266596 0.3156914 -2.8563843 -0.1226534 -0.6379986 -0.2092777 -2.5310099 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2998 Number of blocks in projector: 2998 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 1288 Use submatrix version of eigh solver. (1) Block: 500 / 1288 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1000 / 1288 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1288 / 1288 (1) 272 eigenvectors found. (1) Complementary block size: 46 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 688 Use submatrix version of eigh solver. (1) Block: 500 / 688 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 688 / 688 (1) 178 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 668 Use submatrix version of eigh solver. (1) Block: 500 / 668 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 668 / 668 (1) 158 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 4 / 4 --- Block_size: 354 Use standard eigh solver. Tree of FC basis block matrices: - (2998, 2957), data: False |-- (354, 349), data: True |-- (668, 658), data: False |-- (668, 10), data: (668, 20) @ (20, 10) |-- (168, 158), data: True |-- (500, 490), data: False |-- (500, 8), data: (500, 18) @ (18, 8) |-- (250, 242), data: True |-- (250, 240), data: True |-- (688, 678), data: False |-- (688, 10), data: (688, 20) @ (20, 10) |-- (188, 178), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True |-- (1288, 1272), data: False |-- (1288, 30), data: (1288, 46) @ (46, 30) |-- (288, 272), data: True |-- (500, 486), data: False |-- (500, 10), data: (500, 24) @ (24, 10) |-- (250, 240), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 236), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 1.169 Solver_block: 200 / 560 - Time: 1.059 Solver_block: 300 / 560 - Time: 1.047 Solver_block: 400 / 560 - Time: 1.061 Solver_block: 500 / 560 - Time: 1.045 Solver_block: 560 / 560 - Time: 0.681 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.189 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2998 Number of blocks in projector: 2998 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 1288 Use submatrix version of eigh solver. (1) Block: 500 / 1288 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1000 / 1288 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1288 / 1288 (1) 272 eigenvectors found. (1) Complementary block size: 46 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 688 Use submatrix version of eigh solver. (1) Block: 500 / 688 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 688 / 688 (1) 178 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 668 Use submatrix version of eigh solver. (1) Block: 500 / 668 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 668 / 668 (1) 158 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 4 / 4 --- Block_size: 354 Use standard eigh solver. Tree of FC basis block matrices: - (2998, 2957), data: False |-- (354, 349), data: True |-- (668, 658), data: False |-- (668, 10), data: (668, 20) @ (20, 10) |-- (168, 158), data: True |-- (500, 490), data: False |-- (500, 8), data: (500, 18) @ (18, 8) |-- (250, 242), data: True |-- (250, 240), data: True |-- (688, 678), data: False |-- (688, 10), data: (688, 20) @ (20, 10) |-- (188, 178), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True |-- (1288, 1272), data: False |-- (1288, 30), data: (1288, 46) @ (46, 30) |-- (288, 272), data: True |-- (500, 486), data: False |-- (500, 10), data: (500, 24) @ (24, 10) |-- (250, 240), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 236), data: True |-- (250, 236), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 20:30:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:30:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-42_1c (114) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.746868080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.746868080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.927531540000000 Atomic positions (fractional): 1 Sn 0.37696486950912 0.80184488898037 0.50258614429776 118.710 2 Sn 0.12303513049088 0.30184488898037 0.99741385570224 118.710 3 Sn 0.62303513049088 0.19815511101962 0.50258614429776 118.710 4 Sn 0.87696486950912 0.69815511101963 0.99741385570224 118.710 5 Sn 0.80184488898037 0.62303513049088 0.49741385570224 118.710 6 Sn 0.30184488898037 0.87696486950912 0.00258614429776 118.710 7 Sn 0.19815511101962 0.37696486950912 0.49741385570224 118.710 8 Sn 0.69815511101963 0.12303513049088 0.00258614429776 118.710 9 Sn 0.50000000000000 0.50000000000000 0.78330570850618 118.710 10 Sn 0.00000000000000 0.00000000000000 0.71669429149382 118.710 11 Sn 0.50000000000000 0.50000000000000 0.21669429149381 118.710 12 Sn 0.00000000000000 0.00000000000000 0.28330570850618 118.710 13 H 0.17237576650091 0.66573061013172 0.74292970377979 1.008 14 H 0.32762423349909 0.16573061013172 0.75707029622021 1.008 15 H 0.82762423349909 0.33426938986828 0.74292970377979 1.008 16 H 0.67237576650091 0.83426938986828 0.75707029622021 1.008 17 H 0.66573061013172 0.82762423349909 0.25707029622021 1.008 18 H 0.16573061013172 0.67237576650091 0.24292970377979 1.008 19 H 0.33426938986828 0.17237576650091 0.25707029622021 1.008 20 H 0.83426938986828 0.32762423349909 0.24292970377979 1.008 21 O 0.25117288086443 0.60815291071288 0.66849896148218 15.999 22 O 0.24882711913557 0.10815291071288 0.83150103851782 15.999 23 O 0.74882711913557 0.39184708928712 0.66849896148218 15.999 24 O 0.75117288086443 0.89184708928712 0.83150103851782 15.999 25 O 0.60815291071288 0.74882711913557 0.33150103851782 15.999 26 O 0.10815291071288 0.75117288086443 0.16849896148218 15.999 27 O 0.39184708928712 0.25117288086443 0.33150103851782 15.999 28 O 0.89184708928712 0.24882711913557 0.16849896148218 15.999 29 O 0.58301887930429 0.69274544501916 0.62711189502141 15.999 30 O 0.91698112069571 0.19274544501916 0.87288810497859 15.999 31 O 0.41698112069571 0.30725455498084 0.62711189502141 15.999 32 O 0.08301887930429 0.80725455498084 0.87288810497859 15.999 33 O 0.69274544501916 0.41698112069571 0.37288810497858 15.999 34 O 0.19274544501916 0.08301887930429 0.12711189502142 15.999 35 O 0.30725455498084 0.58301887930429 0.37288810497858 15.999 36 O 0.80725455498084 0.91698112069571 0.12711189502142 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.493736159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.493736159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.927531540000000 Atomic positions (fractional): 1 Sn 0.18848243475456 0.40092244449019 0.50258614429776 118.710 > 1 2 Sn 0.68848243475456 0.40092244449019 0.50258614429776 118.710 > 1 3 Sn 0.18848243475456 0.90092244449019 0.50258614429776 118.710 > 1 4 Sn 0.68848243475456 0.90092244449019 0.50258614429776 118.710 > 1 5 Sn 0.06151756524544 0.15092244449019 0.99741385570224 118.710 > 5 6 Sn 0.56151756524544 0.15092244449019 0.99741385570224 118.710 > 5 7 Sn 0.06151756524544 0.65092244449019 0.99741385570224 118.710 > 5 8 Sn 0.56151756524544 0.65092244449019 0.99741385570224 118.710 > 5 9 Sn 0.31151756524544 0.09907755550981 0.50258614429776 118.710 > 9 10 Sn 0.81151756524544 0.09907755550981 0.50258614429776 118.710 > 9 11 Sn 0.31151756524544 0.59907755550981 0.50258614429776 118.710 > 9 12 Sn 0.81151756524544 0.59907755550981 0.50258614429776 118.710 > 9 13 Sn 0.43848243475456 0.34907755550981 0.99741385570224 118.710 > 13 14 Sn 0.93848243475456 0.34907755550981 0.99741385570224 118.710 > 13 15 Sn 0.43848243475456 0.84907755550981 0.99741385570224 118.710 > 13 16 Sn 0.93848243475456 0.84907755550981 0.99741385570224 118.710 > 13 17 Sn 0.40092244449019 0.31151756524544 0.49741385570224 118.710 > 17 18 Sn 0.90092244449019 0.31151756524544 0.49741385570224 118.710 > 17 19 Sn 0.40092244449019 0.81151756524544 0.49741385570224 118.710 > 17 20 Sn 0.90092244449019 0.81151756524544 0.49741385570224 118.710 > 17 21 Sn 0.15092244449019 0.43848243475456 0.00258614429776 118.710 > 21 22 Sn 0.65092244449019 0.43848243475456 0.00258614429776 118.710 > 21 23 Sn 0.15092244449019 0.93848243475456 0.00258614429776 118.710 > 21 24 Sn 0.65092244449019 0.93848243475456 0.00258614429776 118.710 > 21 25 Sn 0.09907755550981 0.18848243475456 0.49741385570224 118.710 > 25 26 Sn 0.59907755550981 0.18848243475456 0.49741385570224 118.710 > 25 27 Sn 0.09907755550981 0.68848243475456 0.49741385570224 118.710 > 25 28 Sn 0.59907755550981 0.68848243475456 0.49741385570224 118.710 > 25 29 Sn 0.34907755550981 0.06151756524544 0.00258614429776 118.710 > 29 30 Sn 0.84907755550981 0.06151756524544 0.00258614429776 118.710 > 29 31 Sn 0.34907755550981 0.56151756524544 0.00258614429776 118.710 > 29 32 Sn 0.84907755550981 0.56151756524544 0.00258614429776 118.710 > 29 33 Sn 0.25000000000000 0.25000000000000 0.78330570850618 118.710 > 33 34 Sn 0.75000000000000 0.25000000000000 0.78330570850618 118.710 > 33 35 Sn 0.25000000000000 0.75000000000000 0.78330570850618 118.710 > 33 36 Sn 0.75000000000000 0.75000000000000 0.78330570850618 118.710 > 33 37 Sn 0.00000000000000 0.00000000000000 0.71669429149382 118.710 > 37 38 Sn 0.50000000000000 0.00000000000000 0.71669429149382 118.710 > 37 39 Sn 0.00000000000000 0.50000000000000 0.71669429149382 118.710 > 37 40 Sn 0.50000000000000 0.50000000000000 0.71669429149382 118.710 > 37 41 Sn 0.25000000000000 0.25000000000000 0.21669429149381 118.710 > 41 42 Sn 0.75000000000000 0.25000000000000 0.21669429149381 118.710 > 41 43 Sn 0.25000000000000 0.75000000000000 0.21669429149381 118.710 > 41 44 Sn 0.75000000000000 0.75000000000000 0.21669429149381 118.710 > 41 45 Sn 0.00000000000000 0.00000000000000 0.28330570850618 118.710 > 45 46 Sn 0.50000000000000 0.00000000000000 0.28330570850618 118.710 > 45 47 Sn 0.00000000000000 0.50000000000000 0.28330570850618 118.710 > 45 48 Sn 0.50000000000000 0.50000000000000 0.28330570850618 118.710 > 45 49 H 0.08618788325045 0.33286530506586 0.74292970377979 1.008 > 49 50 H 0.58618788325045 0.33286530506586 0.74292970377979 1.008 > 49 51 H 0.08618788325045 0.83286530506586 0.74292970377979 1.008 > 49 52 H 0.58618788325045 0.83286530506586 0.74292970377979 1.008 > 49 53 H 0.16381211674955 0.08286530506586 0.75707029622021 1.008 > 53 54 H 0.66381211674955 0.08286530506586 0.75707029622021 1.008 > 53 55 H 0.16381211674955 0.58286530506586 0.75707029622021 1.008 > 53 56 H 0.66381211674955 0.58286530506586 0.75707029622021 1.008 > 53 57 H 0.41381211674955 0.16713469493414 0.74292970377979 1.008 > 57 58 H 0.91381211674955 0.16713469493414 0.74292970377979 1.008 > 57 59 H 0.41381211674955 0.66713469493414 0.74292970377979 1.008 > 57 60 H 0.91381211674955 0.66713469493414 0.74292970377979 1.008 > 57 61 H 0.33618788325045 0.41713469493414 0.75707029622021 1.008 > 61 62 H 0.83618788325045 0.41713469493414 0.75707029622021 1.008 > 61 63 H 0.33618788325045 0.91713469493414 0.75707029622021 1.008 > 61 64 H 0.83618788325045 0.91713469493414 0.75707029622021 1.008 > 61 65 H 0.33286530506586 0.41381211674955 0.25707029622021 1.008 > 65 66 H 0.83286530506586 0.41381211674955 0.25707029622021 1.008 > 65 67 H 0.33286530506586 0.91381211674955 0.25707029622021 1.008 > 65 68 H 0.83286530506586 0.91381211674955 0.25707029622021 1.008 > 65 69 H 0.08286530506586 0.33618788325045 0.24292970377979 1.008 > 69 70 H 0.58286530506586 0.33618788325045 0.24292970377979 1.008 > 69 71 H 0.08286530506586 0.83618788325045 0.24292970377979 1.008 > 69 72 H 0.58286530506586 0.83618788325045 0.24292970377979 1.008 > 69 73 H 0.16713469493414 0.08618788325045 0.25707029622021 1.008 > 73 74 H 0.66713469493414 0.08618788325045 0.25707029622021 1.008 > 73 75 H 0.16713469493414 0.58618788325045 0.25707029622021 1.008 > 73 76 H 0.66713469493414 0.58618788325045 0.25707029622021 1.008 > 73 77 H 0.41713469493414 0.16381211674955 0.24292970377979 1.008 > 77 78 H 0.91713469493414 0.16381211674955 0.24292970377979 1.008 > 77 79 H 0.41713469493414 0.66381211674955 0.24292970377979 1.008 > 77 80 H 0.91713469493414 0.66381211674955 0.24292970377979 1.008 > 77 81 O 0.12558644043221 0.30407645535644 0.66849896148218 15.999 > 81 82 O 0.62558644043221 0.30407645535644 0.66849896148218 15.999 > 81 83 O 0.12558644043221 0.80407645535644 0.66849896148218 15.999 > 81 84 O 0.62558644043221 0.80407645535644 0.66849896148218 15.999 > 81 85 O 0.12441355956779 0.05407645535644 0.83150103851782 15.999 > 85 86 O 0.62441355956779 0.05407645535644 0.83150103851782 15.999 > 85 87 O 0.12441355956779 0.55407645535644 0.83150103851782 15.999 > 85 88 O 0.62441355956779 0.55407645535644 0.83150103851782 15.999 > 85 89 O 0.37441355956779 0.19592354464356 0.66849896148218 15.999 > 89 90 O 0.87441355956779 0.19592354464356 0.66849896148218 15.999 > 89 91 O 0.37441355956779 0.69592354464356 0.66849896148218 15.999 > 89 92 O 0.87441355956779 0.69592354464356 0.66849896148218 15.999 > 89 93 O 0.37558644043221 0.44592354464356 0.83150103851782 15.999 > 93 94 O 0.87558644043221 0.44592354464356 0.83150103851782 15.999 > 93 95 O 0.37558644043221 0.94592354464356 0.83150103851782 15.999 > 93 96 O 0.87558644043221 0.94592354464356 0.83150103851782 15.999 > 93 97 O 0.30407645535644 0.37441355956779 0.33150103851782 15.999 > 97 98 O 0.80407645535644 0.37441355956779 0.33150103851782 15.999 > 97 99 O 0.30407645535644 0.87441355956779 0.33150103851782 15.999 > 97 100 O 0.80407645535644 0.87441355956779 0.33150103851782 15.999 > 97 101 O 0.05407645535644 0.37558644043221 0.16849896148218 15.999 > 101 102 O 0.55407645535644 0.37558644043221 0.16849896148218 15.999 > 101 103 O 0.05407645535644 0.87558644043221 0.16849896148218 15.999 > 101 104 O 0.55407645535644 0.87558644043221 0.16849896148218 15.999 > 101 105 O 0.19592354464356 0.12558644043221 0.33150103851782 15.999 > 105 106 O 0.69592354464356 0.12558644043221 0.33150103851782 15.999 > 105 107 O 0.19592354464356 0.62558644043221 0.33150103851782 15.999 > 105 108 O 0.69592354464356 0.62558644043221 0.33150103851782 15.999 > 105 109 O 0.44592354464356 0.12441355956779 0.16849896148218 15.999 > 109 110 O 0.94592354464356 0.12441355956779 0.16849896148218 15.999 > 109 111 O 0.44592354464356 0.62441355956779 0.16849896148218 15.999 > 109 112 O 0.94592354464356 0.62441355956779 0.16849896148218 15.999 > 109 113 O 0.29150943965214 0.34637272250958 0.62711189502141 15.999 > 113 114 O 0.79150943965214 0.34637272250958 0.62711189502141 15.999 > 113 115 O 0.29150943965214 0.84637272250958 0.62711189502141 15.999 > 113 116 O 0.79150943965214 0.84637272250958 0.62711189502141 15.999 > 113 117 O 0.45849056034786 0.09637272250958 0.87288810497859 15.999 > 117 118 O 0.95849056034786 0.09637272250958 0.87288810497859 15.999 > 117 119 O 0.45849056034786 0.59637272250958 0.87288810497859 15.999 > 117 120 O 0.95849056034786 0.59637272250958 0.87288810497859 15.999 > 117 121 O 0.20849056034786 0.15362727749042 0.62711189502141 15.999 > 121 122 O 0.70849056034786 0.15362727749042 0.62711189502141 15.999 > 121 123 O 0.20849056034786 0.65362727749042 0.62711189502141 15.999 > 121 124 O 0.70849056034786 0.65362727749042 0.62711189502141 15.999 > 121 125 O 0.04150943965214 0.40362727749042 0.87288810497859 15.999 > 125 126 O 0.54150943965214 0.40362727749042 0.87288810497859 15.999 > 125 127 O 0.04150943965214 0.90362727749042 0.87288810497859 15.999 > 125 128 O 0.54150943965214 0.90362727749042 0.87288810497859 15.999 > 125 129 O 0.34637272250958 0.20849056034786 0.37288810497858 15.999 > 129 130 O 0.84637272250958 0.20849056034786 0.37288810497858 15.999 > 129 131 O 0.34637272250958 0.70849056034786 0.37288810497858 15.999 > 129 132 O 0.84637272250958 0.70849056034786 0.37288810497858 15.999 > 129 133 O 0.09637272250958 0.04150943965214 0.12711189502142 15.999 > 133 134 O 0.59637272250958 0.04150943965214 0.12711189502142 15.999 > 133 135 O 0.09637272250958 0.54150943965214 0.12711189502142 15.999 > 133 136 O 0.59637272250958 0.54150943965214 0.12711189502142 15.999 > 133 137 O 0.15362727749042 0.29150943965214 0.37288810497858 15.999 > 137 138 O 0.65362727749042 0.29150943965214 0.37288810497858 15.999 > 137 139 O 0.15362727749042 0.79150943965214 0.37288810497858 15.999 > 137 140 O 0.65362727749042 0.79150943965214 0.37288810497858 15.999 > 137 141 O 0.40362727749042 0.45849056034786 0.12711189502142 15.999 > 141 142 O 0.90362727749042 0.45849056034786 0.12711189502142 15.999 > 141 143 O 0.40362727749042 0.95849056034786 0.12711189502142 15.999 > 141 144 O 0.90362727749042 0.95849056034786 0.12711189502142 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.9420036 0.0000000 0.0000000 0.0000000 5.9420036 0.0000000 0.0000000 0.0000000 5.3601614 -------------------------- Born effective charges -------------------------- 1 Sn 2.4285244 -0.4443346 -0.0263997 -0.3570303 3.2465834 -0.0433686 -0.0142894 -0.0318445 2.1914298 2 Sn 2.4285244 0.4443346 -0.0263997 0.3570303 3.2465834 0.0433686 -0.0142894 0.0318445 2.1914298 3 Sn 2.4285244 -0.4443346 0.0263997 -0.3570303 3.2465834 0.0433686 0.0142894 0.0318445 2.1914298 4 Sn 2.4285244 0.4443346 0.0263997 0.3570303 3.2465834 -0.0433686 0.0142894 -0.0318445 2.1914298 5 Sn 3.2465834 0.3570303 0.0433686 0.4443346 2.4285244 -0.0263997 0.0318445 -0.0142894 2.1914298 6 Sn 3.2465834 -0.3570303 -0.0433686 -0.4443346 2.4285244 -0.0263997 -0.0318445 -0.0142894 2.1914298 7 Sn 3.2465834 0.3570303 -0.0433686 0.4443346 2.4285244 0.0263997 -0.0318445 0.0142894 2.1914298 8 Sn 3.2465834 -0.3570303 0.0433686 -0.4443346 2.4285244 0.0263997 0.0318445 0.0142894 2.1914298 9 Sn 2.2061549 -0.0043593 0.0000000 -0.0824765 2.2094927 0.0000000 0.0000000 0.0000000 3.6012265 10 Sn 2.2061549 0.0043593 0.0000000 0.0824765 2.2094927 0.0000000 0.0000000 0.0000000 3.6012265 11 Sn 2.2094927 0.0824765 0.0000000 0.0043593 2.2061549 0.0000000 0.0000000 0.0000000 3.6012265 12 Sn 2.2094927 -0.0824765 0.0000000 -0.0043593 2.2061549 0.0000000 0.0000000 0.0000000 3.6012265 13 H 0.6439962 -0.5038853 -0.5025510 -0.5201172 0.6840398 0.5076302 -0.4985863 0.4703050 0.8997515 14 H 0.6439962 0.5038853 -0.5025510 0.5201172 0.6840398 -0.5076302 -0.4985863 -0.4703050 0.8997515 15 H 0.6439962 -0.5038853 0.5025510 -0.5201172 0.6840398 -0.5076302 0.4985863 -0.4703050 0.8997515 16 H 0.6439962 0.5038853 0.5025510 0.5201172 0.6840398 0.5076302 0.4985863 0.4703050 0.8997515 17 H 0.6840398 0.5201172 -0.5076302 0.5038853 0.6439962 -0.5025510 -0.4703050 -0.4985863 0.8997515 18 H 0.6840398 -0.5201172 0.5076302 -0.5038853 0.6439962 -0.5025510 0.4703050 -0.4985863 0.8997515 19 H 0.6840398 0.5201172 0.5076302 0.5038853 0.6439962 0.5025510 0.4703050 0.4985863 0.8997515 20 H 0.6840398 -0.5201172 -0.5076302 -0.5038853 0.6439962 0.5025510 -0.4703050 0.4985863 0.8997515 21 O -2.0393079 0.1229687 -0.1036836 0.2259674 -2.3555384 -0.0451742 -0.0985221 0.0084128 -2.3607846 22 O -2.0393079 -0.1229687 -0.1036836 -0.2259674 -2.3555384 0.0451742 -0.0985221 -0.0084128 -2.3607846 23 O -2.0393079 0.1229687 0.1036836 0.2259674 -2.3555384 0.0451742 0.0985221 -0.0084128 -2.3607846 24 O -2.0393079 -0.1229687 0.1036836 -0.2259674 -2.3555384 -0.0451742 0.0985221 0.0084128 -2.3607846 25 O -2.3555384 -0.2259674 0.0451742 -0.1229687 -2.0393079 -0.1036836 -0.0084128 -0.0985221 -2.3607846 26 O -2.3555384 0.2259674 -0.0451742 0.1229687 -2.0393079 -0.1036836 0.0084128 -0.0985221 -2.3607846 27 O -2.3555384 -0.2259674 -0.0451742 -0.1229687 -2.0393079 0.1036836 0.0084128 0.0985221 -2.3607846 28 O -2.3555384 0.2259674 0.0451742 0.1229687 -2.0393079 0.1036836 -0.0084128 0.0985221 -2.3607846 29 O -2.8563843 0.3156914 0.1226534 0.3137985 -1.9597370 0.6266596 0.2092777 0.6379986 -2.5310099 30 O -2.8563843 -0.3156914 0.1226534 -0.3137985 -1.9597370 -0.6266596 0.2092777 -0.6379986 -2.5310099 31 O -2.8563843 0.3156914 -0.1226534 0.3137985 -1.9597370 -0.6266596 -0.2092777 -0.6379986 -2.5310099 32 O -2.8563843 -0.3156914 -0.1226534 -0.3137985 -1.9597370 0.6266596 -0.2092777 0.6379986 -2.5310099 33 O -1.9597370 -0.3137985 -0.6266596 -0.3156914 -2.8563843 0.1226534 -0.6379986 0.2092777 -2.5310099 34 O -1.9597370 0.3137985 0.6266596 0.3156914 -2.8563843 0.1226534 0.6379986 0.2092777 -2.5310099 35 O -1.9597370 -0.3137985 0.6266596 -0.3156914 -2.8563843 -0.1226534 0.6379986 -0.2092777 -2.5310099 36 O -1.9597370 0.3137985 -0.6266596 0.3156914 -2.8563843 -0.1226534 -0.6379986 -0.2092777 -2.5310099 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:31:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:31:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-42_1c (114) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.746868080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.746868080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.927531540000000 Atomic positions (fractional): 1 Sn 0.37696486950912 0.80184488898037 0.50258614429776 118.710 2 Sn 0.12303513049088 0.30184488898037 0.99741385570224 118.710 3 Sn 0.62303513049088 0.19815511101962 0.50258614429776 118.710 4 Sn 0.87696486950912 0.69815511101963 0.99741385570224 118.710 5 Sn 0.80184488898037 0.62303513049088 0.49741385570224 118.710 6 Sn 0.30184488898037 0.87696486950912 0.00258614429776 118.710 7 Sn 0.19815511101962 0.37696486950912 0.49741385570224 118.710 8 Sn 0.69815511101963 0.12303513049088 0.00258614429776 118.710 9 Sn 0.50000000000000 0.50000000000000 0.78330570850618 118.710 10 Sn 0.00000000000000 0.00000000000000 0.71669429149382 118.710 11 Sn 0.50000000000000 0.50000000000000 0.21669429149381 118.710 12 Sn 0.00000000000000 0.00000000000000 0.28330570850618 118.710 13 H 0.17237576650091 0.66573061013172 0.74292970377979 1.008 14 H 0.32762423349909 0.16573061013172 0.75707029622021 1.008 15 H 0.82762423349909 0.33426938986828 0.74292970377979 1.008 16 H 0.67237576650091 0.83426938986828 0.75707029622021 1.008 17 H 0.66573061013172 0.82762423349909 0.25707029622021 1.008 18 H 0.16573061013172 0.67237576650091 0.24292970377979 1.008 19 H 0.33426938986828 0.17237576650091 0.25707029622021 1.008 20 H 0.83426938986828 0.32762423349909 0.24292970377979 1.008 21 O 0.25117288086443 0.60815291071288 0.66849896148218 15.999 22 O 0.24882711913557 0.10815291071288 0.83150103851782 15.999 23 O 0.74882711913557 0.39184708928712 0.66849896148218 15.999 24 O 0.75117288086443 0.89184708928712 0.83150103851782 15.999 25 O 0.60815291071288 0.74882711913557 0.33150103851782 15.999 26 O 0.10815291071288 0.75117288086443 0.16849896148218 15.999 27 O 0.39184708928712 0.25117288086443 0.33150103851782 15.999 28 O 0.89184708928712 0.24882711913557 0.16849896148218 15.999 29 O 0.58301887930429 0.69274544501916 0.62711189502141 15.999 30 O 0.91698112069571 0.19274544501916 0.87288810497859 15.999 31 O 0.41698112069571 0.30725455498084 0.62711189502141 15.999 32 O 0.08301887930429 0.80725455498084 0.87288810497859 15.999 33 O 0.69274544501916 0.41698112069571 0.37288810497858 15.999 34 O 0.19274544501916 0.08301887930429 0.12711189502142 15.999 35 O 0.30725455498084 0.58301887930429 0.37288810497858 15.999 36 O 0.80725455498084 0.91698112069571 0.12711189502142 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.493736159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.493736159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.927531540000000 Atomic positions (fractional): 1 Sn 0.18848243475456 0.40092244449019 0.50258614429776 118.710 > 1 2 Sn 0.68848243475456 0.40092244449019 0.50258614429776 118.710 > 1 3 Sn 0.18848243475456 0.90092244449019 0.50258614429776 118.710 > 1 4 Sn 0.68848243475456 0.90092244449019 0.50258614429776 118.710 > 1 5 Sn 0.06151756524544 0.15092244449019 0.99741385570224 118.710 > 5 6 Sn 0.56151756524544 0.15092244449019 0.99741385570224 118.710 > 5 7 Sn 0.06151756524544 0.65092244449019 0.99741385570224 118.710 > 5 8 Sn 0.56151756524544 0.65092244449019 0.99741385570224 118.710 > 5 9 Sn 0.31151756524544 0.09907755550981 0.50258614429776 118.710 > 9 10 Sn 0.81151756524544 0.09907755550981 0.50258614429776 118.710 > 9 11 Sn 0.31151756524544 0.59907755550981 0.50258614429776 118.710 > 9 12 Sn 0.81151756524544 0.59907755550981 0.50258614429776 118.710 > 9 13 Sn 0.43848243475456 0.34907755550981 0.99741385570224 118.710 > 13 14 Sn 0.93848243475456 0.34907755550981 0.99741385570224 118.710 > 13 15 Sn 0.43848243475456 0.84907755550981 0.99741385570224 118.710 > 13 16 Sn 0.93848243475456 0.84907755550981 0.99741385570224 118.710 > 13 17 Sn 0.40092244449019 0.31151756524544 0.49741385570224 118.710 > 17 18 Sn 0.90092244449019 0.31151756524544 0.49741385570224 118.710 > 17 19 Sn 0.40092244449019 0.81151756524544 0.49741385570224 118.710 > 17 20 Sn 0.90092244449019 0.81151756524544 0.49741385570224 118.710 > 17 21 Sn 0.15092244449019 0.43848243475456 0.00258614429776 118.710 > 21 22 Sn 0.65092244449019 0.43848243475456 0.00258614429776 118.710 > 21 23 Sn 0.15092244449019 0.93848243475456 0.00258614429776 118.710 > 21 24 Sn 0.65092244449019 0.93848243475456 0.00258614429776 118.710 > 21 25 Sn 0.09907755550981 0.18848243475456 0.49741385570224 118.710 > 25 26 Sn 0.59907755550981 0.18848243475456 0.49741385570224 118.710 > 25 27 Sn 0.09907755550981 0.68848243475456 0.49741385570224 118.710 > 25 28 Sn 0.59907755550981 0.68848243475456 0.49741385570224 118.710 > 25 29 Sn 0.34907755550981 0.06151756524544 0.00258614429776 118.710 > 29 30 Sn 0.84907755550981 0.06151756524544 0.00258614429776 118.710 > 29 31 Sn 0.34907755550981 0.56151756524544 0.00258614429776 118.710 > 29 32 Sn 0.84907755550981 0.56151756524544 0.00258614429776 118.710 > 29 33 Sn 0.25000000000000 0.25000000000000 0.78330570850618 118.710 > 33 34 Sn 0.75000000000000 0.25000000000000 0.78330570850618 118.710 > 33 35 Sn 0.25000000000000 0.75000000000000 0.78330570850618 118.710 > 33 36 Sn 0.75000000000000 0.75000000000000 0.78330570850618 118.710 > 33 37 Sn 0.00000000000000 0.00000000000000 0.71669429149382 118.710 > 37 38 Sn 0.50000000000000 0.00000000000000 0.71669429149382 118.710 > 37 39 Sn 0.00000000000000 0.50000000000000 0.71669429149382 118.710 > 37 40 Sn 0.50000000000000 0.50000000000000 0.71669429149382 118.710 > 37 41 Sn 0.25000000000000 0.25000000000000 0.21669429149381 118.710 > 41 42 Sn 0.75000000000000 0.25000000000000 0.21669429149381 118.710 > 41 43 Sn 0.25000000000000 0.75000000000000 0.21669429149381 118.710 > 41 44 Sn 0.75000000000000 0.75000000000000 0.21669429149381 118.710 > 41 45 Sn 0.00000000000000 0.00000000000000 0.28330570850618 118.710 > 45 46 Sn 0.50000000000000 0.00000000000000 0.28330570850618 118.710 > 45 47 Sn 0.00000000000000 0.50000000000000 0.28330570850618 118.710 > 45 48 Sn 0.50000000000000 0.50000000000000 0.28330570850618 118.710 > 45 49 H 0.08618788325045 0.33286530506586 0.74292970377979 1.008 > 49 50 H 0.58618788325045 0.33286530506586 0.74292970377979 1.008 > 49 51 H 0.08618788325045 0.83286530506586 0.74292970377979 1.008 > 49 52 H 0.58618788325045 0.83286530506586 0.74292970377979 1.008 > 49 53 H 0.16381211674955 0.08286530506586 0.75707029622021 1.008 > 53 54 H 0.66381211674955 0.08286530506586 0.75707029622021 1.008 > 53 55 H 0.16381211674955 0.58286530506586 0.75707029622021 1.008 > 53 56 H 0.66381211674955 0.58286530506586 0.75707029622021 1.008 > 53 57 H 0.41381211674955 0.16713469493414 0.74292970377979 1.008 > 57 58 H 0.91381211674955 0.16713469493414 0.74292970377979 1.008 > 57 59 H 0.41381211674955 0.66713469493414 0.74292970377979 1.008 > 57 60 H 0.91381211674955 0.66713469493414 0.74292970377979 1.008 > 57 61 H 0.33618788325045 0.41713469493414 0.75707029622021 1.008 > 61 62 H 0.83618788325045 0.41713469493414 0.75707029622021 1.008 > 61 63 H 0.33618788325045 0.91713469493414 0.75707029622021 1.008 > 61 64 H 0.83618788325045 0.91713469493414 0.75707029622021 1.008 > 61 65 H 0.33286530506586 0.41381211674955 0.25707029622021 1.008 > 65 66 H 0.83286530506586 0.41381211674955 0.25707029622021 1.008 > 65 67 H 0.33286530506586 0.91381211674955 0.25707029622021 1.008 > 65 68 H 0.83286530506586 0.91381211674955 0.25707029622021 1.008 > 65 69 H 0.08286530506586 0.33618788325045 0.24292970377979 1.008 > 69 70 H 0.58286530506586 0.33618788325045 0.24292970377979 1.008 > 69 71 H 0.08286530506586 0.83618788325045 0.24292970377979 1.008 > 69 72 H 0.58286530506586 0.83618788325045 0.24292970377979 1.008 > 69 73 H 0.16713469493414 0.08618788325045 0.25707029622021 1.008 > 73 74 H 0.66713469493414 0.08618788325045 0.25707029622021 1.008 > 73 75 H 0.16713469493414 0.58618788325045 0.25707029622021 1.008 > 73 76 H 0.66713469493414 0.58618788325045 0.25707029622021 1.008 > 73 77 H 0.41713469493414 0.16381211674955 0.24292970377979 1.008 > 77 78 H 0.91713469493414 0.16381211674955 0.24292970377979 1.008 > 77 79 H 0.41713469493414 0.66381211674955 0.24292970377979 1.008 > 77 80 H 0.91713469493414 0.66381211674955 0.24292970377979 1.008 > 77 81 O 0.12558644043221 0.30407645535644 0.66849896148218 15.999 > 81 82 O 0.62558644043221 0.30407645535644 0.66849896148218 15.999 > 81 83 O 0.12558644043221 0.80407645535644 0.66849896148218 15.999 > 81 84 O 0.62558644043221 0.80407645535644 0.66849896148218 15.999 > 81 85 O 0.12441355956779 0.05407645535644 0.83150103851782 15.999 > 85 86 O 0.62441355956779 0.05407645535644 0.83150103851782 15.999 > 85 87 O 0.12441355956779 0.55407645535644 0.83150103851782 15.999 > 85 88 O 0.62441355956779 0.55407645535644 0.83150103851782 15.999 > 85 89 O 0.37441355956779 0.19592354464356 0.66849896148218 15.999 > 89 90 O 0.87441355956779 0.19592354464356 0.66849896148218 15.999 > 89 91 O 0.37441355956779 0.69592354464356 0.66849896148218 15.999 > 89 92 O 0.87441355956779 0.69592354464356 0.66849896148218 15.999 > 89 93 O 0.37558644043221 0.44592354464356 0.83150103851782 15.999 > 93 94 O 0.87558644043221 0.44592354464356 0.83150103851782 15.999 > 93 95 O 0.37558644043221 0.94592354464356 0.83150103851782 15.999 > 93 96 O 0.87558644043221 0.94592354464356 0.83150103851782 15.999 > 93 97 O 0.30407645535644 0.37441355956779 0.33150103851782 15.999 > 97 98 O 0.80407645535644 0.37441355956779 0.33150103851782 15.999 > 97 99 O 0.30407645535644 0.87441355956779 0.33150103851782 15.999 > 97 100 O 0.80407645535644 0.87441355956779 0.33150103851782 15.999 > 97 101 O 0.05407645535644 0.37558644043221 0.16849896148218 15.999 > 101 102 O 0.55407645535644 0.37558644043221 0.16849896148218 15.999 > 101 103 O 0.05407645535644 0.87558644043221 0.16849896148218 15.999 > 101 104 O 0.55407645535644 0.87558644043221 0.16849896148218 15.999 > 101 105 O 0.19592354464356 0.12558644043221 0.33150103851782 15.999 > 105 106 O 0.69592354464356 0.12558644043221 0.33150103851782 15.999 > 105 107 O 0.19592354464356 0.62558644043221 0.33150103851782 15.999 > 105 108 O 0.69592354464356 0.62558644043221 0.33150103851782 15.999 > 105 109 O 0.44592354464356 0.12441355956779 0.16849896148218 15.999 > 109 110 O 0.94592354464356 0.12441355956779 0.16849896148218 15.999 > 109 111 O 0.44592354464356 0.62441355956779 0.16849896148218 15.999 > 109 112 O 0.94592354464356 0.62441355956779 0.16849896148218 15.999 > 109 113 O 0.29150943965214 0.34637272250958 0.62711189502141 15.999 > 113 114 O 0.79150943965214 0.34637272250958 0.62711189502141 15.999 > 113 115 O 0.29150943965214 0.84637272250958 0.62711189502141 15.999 > 113 116 O 0.79150943965214 0.84637272250958 0.62711189502141 15.999 > 113 117 O 0.45849056034786 0.09637272250958 0.87288810497859 15.999 > 117 118 O 0.95849056034786 0.09637272250958 0.87288810497859 15.999 > 117 119 O 0.45849056034786 0.59637272250958 0.87288810497859 15.999 > 117 120 O 0.95849056034786 0.59637272250958 0.87288810497859 15.999 > 117 121 O 0.20849056034786 0.15362727749042 0.62711189502141 15.999 > 121 122 O 0.70849056034786 0.15362727749042 0.62711189502141 15.999 > 121 123 O 0.20849056034786 0.65362727749042 0.62711189502141 15.999 > 121 124 O 0.70849056034786 0.65362727749042 0.62711189502141 15.999 > 121 125 O 0.04150943965214 0.40362727749042 0.87288810497859 15.999 > 125 126 O 0.54150943965214 0.40362727749042 0.87288810497859 15.999 > 125 127 O 0.04150943965214 0.90362727749042 0.87288810497859 15.999 > 125 128 O 0.54150943965214 0.90362727749042 0.87288810497859 15.999 > 125 129 O 0.34637272250958 0.20849056034786 0.37288810497858 15.999 > 129 130 O 0.84637272250958 0.20849056034786 0.37288810497858 15.999 > 129 131 O 0.34637272250958 0.70849056034786 0.37288810497858 15.999 > 129 132 O 0.84637272250958 0.70849056034786 0.37288810497858 15.999 > 129 133 O 0.09637272250958 0.04150943965214 0.12711189502142 15.999 > 133 134 O 0.59637272250958 0.04150943965214 0.12711189502142 15.999 > 133 135 O 0.09637272250958 0.54150943965214 0.12711189502142 15.999 > 133 136 O 0.59637272250958 0.54150943965214 0.12711189502142 15.999 > 133 137 O 0.15362727749042 0.29150943965214 0.37288810497858 15.999 > 137 138 O 0.65362727749042 0.29150943965214 0.37288810497858 15.999 > 137 139 O 0.15362727749042 0.79150943965214 0.37288810497858 15.999 > 137 140 O 0.65362727749042 0.79150943965214 0.37288810497858 15.999 > 137 141 O 0.40362727749042 0.45849056034786 0.12711189502142 15.999 > 141 142 O 0.90362727749042 0.45849056034786 0.12711189502142 15.999 > 141 143 O 0.40362727749042 0.95849056034786 0.12711189502142 15.999 > 141 144 O 0.90362727749042 0.95849056034786 0.12711189502142 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.9420036 0.0000000 0.0000000 0.0000000 5.9420036 0.0000000 0.0000000 0.0000000 5.3601614 -------------------------- Born effective charges -------------------------- 1 Sn 2.4285244 -0.4443346 -0.0263997 -0.3570303 3.2465834 -0.0433686 -0.0142894 -0.0318445 2.1914298 2 Sn 2.4285244 0.4443346 -0.0263997 0.3570303 3.2465834 0.0433686 -0.0142894 0.0318445 2.1914298 3 Sn 2.4285244 -0.4443346 0.0263997 -0.3570303 3.2465834 0.0433686 0.0142894 0.0318445 2.1914298 4 Sn 2.4285244 0.4443346 0.0263997 0.3570303 3.2465834 -0.0433686 0.0142894 -0.0318445 2.1914298 5 Sn 3.2465834 0.3570303 0.0433686 0.4443346 2.4285244 -0.0263997 0.0318445 -0.0142894 2.1914298 6 Sn 3.2465834 -0.3570303 -0.0433686 -0.4443346 2.4285244 -0.0263997 -0.0318445 -0.0142894 2.1914298 7 Sn 3.2465834 0.3570303 -0.0433686 0.4443346 2.4285244 0.0263997 -0.0318445 0.0142894 2.1914298 8 Sn 3.2465834 -0.3570303 0.0433686 -0.4443346 2.4285244 0.0263997 0.0318445 0.0142894 2.1914298 9 Sn 2.2061549 -0.0043593 0.0000000 -0.0824765 2.2094927 0.0000000 0.0000000 0.0000000 3.6012265 10 Sn 2.2061549 0.0043593 0.0000000 0.0824765 2.2094927 0.0000000 0.0000000 0.0000000 3.6012265 11 Sn 2.2094927 0.0824765 0.0000000 0.0043593 2.2061549 0.0000000 0.0000000 0.0000000 3.6012265 12 Sn 2.2094927 -0.0824765 0.0000000 -0.0043593 2.2061549 0.0000000 0.0000000 0.0000000 3.6012265 13 H 0.6439962 -0.5038853 -0.5025510 -0.5201172 0.6840398 0.5076302 -0.4985863 0.4703050 0.8997515 14 H 0.6439962 0.5038853 -0.5025510 0.5201172 0.6840398 -0.5076302 -0.4985863 -0.4703050 0.8997515 15 H 0.6439962 -0.5038853 0.5025510 -0.5201172 0.6840398 -0.5076302 0.4985863 -0.4703050 0.8997515 16 H 0.6439962 0.5038853 0.5025510 0.5201172 0.6840398 0.5076302 0.4985863 0.4703050 0.8997515 17 H 0.6840398 0.5201172 -0.5076302 0.5038853 0.6439962 -0.5025510 -0.4703050 -0.4985863 0.8997515 18 H 0.6840398 -0.5201172 0.5076302 -0.5038853 0.6439962 -0.5025510 0.4703050 -0.4985863 0.8997515 19 H 0.6840398 0.5201172 0.5076302 0.5038853 0.6439962 0.5025510 0.4703050 0.4985863 0.8997515 20 H 0.6840398 -0.5201172 -0.5076302 -0.5038853 0.6439962 0.5025510 -0.4703050 0.4985863 0.8997515 21 O -2.0393079 0.1229687 -0.1036836 0.2259674 -2.3555384 -0.0451742 -0.0985221 0.0084128 -2.3607846 22 O -2.0393079 -0.1229687 -0.1036836 -0.2259674 -2.3555384 0.0451742 -0.0985221 -0.0084128 -2.3607846 23 O -2.0393079 0.1229687 0.1036836 0.2259674 -2.3555384 0.0451742 0.0985221 -0.0084128 -2.3607846 24 O -2.0393079 -0.1229687 0.1036836 -0.2259674 -2.3555384 -0.0451742 0.0985221 0.0084128 -2.3607846 25 O -2.3555384 -0.2259674 0.0451742 -0.1229687 -2.0393079 -0.1036836 -0.0084128 -0.0985221 -2.3607846 26 O -2.3555384 0.2259674 -0.0451742 0.1229687 -2.0393079 -0.1036836 0.0084128 -0.0985221 -2.3607846 27 O -2.3555384 -0.2259674 -0.0451742 -0.1229687 -2.0393079 0.1036836 0.0084128 0.0985221 -2.3607846 28 O -2.3555384 0.2259674 0.0451742 0.1229687 -2.0393079 0.1036836 -0.0084128 0.0985221 -2.3607846 29 O -2.8563843 0.3156914 0.1226534 0.3137985 -1.9597370 0.6266596 0.2092777 0.6379986 -2.5310099 30 O -2.8563843 -0.3156914 0.1226534 -0.3137985 -1.9597370 -0.6266596 0.2092777 -0.6379986 -2.5310099 31 O -2.8563843 0.3156914 -0.1226534 0.3137985 -1.9597370 -0.6266596 -0.2092777 -0.6379986 -2.5310099 32 O -2.8563843 -0.3156914 -0.1226534 -0.3137985 -1.9597370 0.6266596 -0.2092777 0.6379986 -2.5310099 33 O -1.9597370 -0.3137985 -0.6266596 -0.3156914 -2.8563843 0.1226534 -0.6379986 0.2092777 -2.5310099 34 O -1.9597370 0.3137985 0.6266596 0.3156914 -2.8563843 0.1226534 0.6379986 0.2092777 -2.5310099 35 O -1.9597370 -0.3137985 0.6266596 -0.3156914 -2.8563843 -0.1226534 0.6379986 -0.2092777 -2.5310099 36 O -1.9597370 0.3137985 -0.6266596 0.3156914 -2.8563843 -0.1226534 -0.6379986 -0.2092777 -2.5310099 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.51, Number of G-points: 277, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.051 ( 0.000 0.000 0.000) 0.000 1.051 ( 0.000 0.000 0.000) 0.000 1.290 ( 0.000 0.000 0.000) 0.000 1.421 ( 0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.558 ( 0.000 0.000 0.000) 0.000 1.558 ( 0.000 0.000 0.000) 0.000 1.627 ( 0.000 0.000 0.000) 0.000 2.183 ( -0.000 -0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.664 ( -0.000 0.000 0.000) 0.000 2.667 ( 0.000 0.000 0.000) 0.000 2.667 ( 0.000 -0.000 0.000) 0.000 3.455 ( 0.000 0.000 0.000) 0.000 3.531 ( 0.000 0.000 0.000) 0.000 3.531 ( 0.000 0.000 0.000) 0.000 3.619 ( 0.000 0.000 0.000) 0.000 3.639 ( 0.000 0.000 0.000) 0.000 3.749 ( -0.000 0.000 0.000) 0.000 3.863 ( 0.000 0.000 0.000) 0.000 3.915 ( 0.000 0.000 0.000) 0.000 3.971 ( -0.000 0.000 0.000) 0.000 3.971 ( 0.000 0.000 0.000) 0.000 5.193 ( 0.000 0.000 0.000) 0.000 5.230 ( -0.000 0.000 0.000) 0.000 5.230 ( -0.000 -0.000 0.000) 0.000 5.326 ( 0.000 0.000 0.000) 0.000 5.477 ( 0.000 0.000 0.000) 0.000 5.477 ( 0.000 0.000 0.000) 0.000 5.646 ( 0.000 0.000 0.000) 0.000 5.890 ( 0.000 0.000 0.000) 0.000 5.914 ( -0.000 0.000 0.000) 0.000 5.914 ( 0.000 0.000 0.000) 0.000 6.030 ( -0.000 0.000 0.000) 0.000 6.030 ( 0.000 0.000 0.000) 0.000 6.058 ( 0.000 0.000 0.000) 0.000 6.595 ( -0.000 0.000 0.000) 0.000 7.058 ( 0.000 0.000 0.000) 0.000 7.116 ( 0.000 0.000 0.000) 0.000 7.132 ( 0.000 0.000 0.000) 0.000 7.132 ( 0.000 0.000 0.000) 0.000 7.752 ( 0.000 0.000 0.000) 0.000 7.752 ( -0.000 0.000 0.000) 0.000 7.976 ( 0.000 0.000 0.000) 0.000 8.105 ( 0.000 0.000 0.000) 0.000 8.184 ( 0.000 0.000 0.000) 0.000 8.184 ( 0.000 0.000 0.000) 0.000 8.290 ( -0.000 0.000 0.000) 0.000 8.398 ( 0.000 0.000 0.000) 0.000 8.420 ( 0.000 -0.000 0.000) 0.000 8.420 ( 0.000 0.000 0.000) 0.000 8.586 ( 0.000 0.000 0.000) 0.000 8.637 ( -0.000 0.000 0.000) 0.000 8.820 ( -0.000 -0.000 0.000) 0.000 10.321 ( -0.000 0.000 0.000) 0.000 10.501 ( 0.000 0.000 0.000) 0.000 10.501 ( -0.000 -0.000 0.000) 0.000 10.514 ( 0.000 0.000 0.000) 0.000 10.907 ( 0.000 0.000 0.000) 0.000 10.958 ( 0.000 0.000 0.000) 0.000 10.958 ( 0.000 0.000 0.000) 0.000 11.188 ( -0.000 0.000 0.000) 0.000 12.534 ( -0.000 0.000 0.000) 0.000 13.549 ( -0.000 -0.000 0.000) 0.000 13.549 ( 0.000 0.000 0.000) 0.000 13.872 ( 0.000 -0.000 0.000) 0.000 13.872 ( 0.000 -0.000 0.000) 0.000 14.086 ( 0.000 -0.000 0.000) 0.000 14.236 ( 0.000 0.000 0.000) 0.000 14.839 ( 0.000 -0.000 0.000) 0.000 14.912 ( 0.000 -0.000 0.000) 0.000 15.074 ( 0.000 0.000 0.000) 0.000 15.195 ( 0.000 0.000 0.000) 0.000 15.195 ( 0.000 0.000 0.000) 0.000 15.445 ( -0.000 0.000 0.000) 0.000 15.445 ( -0.000 0.000 0.000) 0.000 15.704 ( 0.000 0.000 0.000) 0.000 16.089 ( -0.000 0.000 0.000) 0.000 16.322 ( 0.000 0.000 0.000) 0.000 27.148 ( 0.000 0.000 0.000) 0.000 27.148 ( -0.000 -0.000 0.000) 0.000 27.314 ( 0.000 0.000 0.000) 0.000 27.372 ( 0.000 0.000 0.000) 0.000 27.372 ( 0.000 -0.000 0.000) 0.000 27.406 ( 0.000 0.000 0.000) 0.000 27.805 ( 0.000 -0.000 0.000) 0.000 27.896 ( 0.000 0.000 0.000) 0.000 28.509 ( 0.000 0.000 0.000) 0.000 28.509 ( 0.000 0.000 0.000) 0.000 28.563 ( 0.000 0.000 0.000) 0.000 28.608 ( -0.000 -0.000 0.000) 0.000 28.608 ( 0.000 -0.000 0.000) 0.000 28.686 ( 0.000 0.000 0.000) 0.000 28.740 ( -0.000 0.000 0.000) 0.000 29.115 ( 0.000 0.000 0.000) 0.000 92.700 ( 0.000 0.000 0.000) 0.000 92.700 ( 0.000 0.000 0.000) 0.000 92.713 ( -0.000 0.000 0.000) 0.000 92.771 ( 0.000 -0.000 0.000) 0.000 92.969 ( 0.000 0.000 0.000) 0.000 92.982 ( 0.000 0.000 0.000) 0.000 92.982 ( 0.000 -0.000 0.000) 0.000 94.243 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( 15.487 0.000 0.000) 15.487 0.372 ( 16.998 0.000 0.000) 16.998 0.522 ( 22.970 0.000 0.000) 22.970 1.053 ( 0.251 0.000 0.000) 0.251 1.090 ( 3.393 0.000 0.000) 3.393 1.251 ( -2.898 0.000 0.000) 2.898 1.332 ( -4.450 0.000 0.000) 4.450 1.413 ( -1.939 0.000 0.000) 1.939 1.451 ( -1.302 0.000 0.000) 1.302 1.525 ( -3.470 0.000 0.000) 3.470 1.572 ( 0.851 0.000 0.000) 0.851 1.573 ( -4.807 0.000 0.000) 4.807 2.192 ( 1.052 0.000 0.000) 1.052 2.270 ( 2.632 0.000 0.000) 2.632 2.279 ( 3.289 0.000 0.000) 3.289 2.578 ( -5.995 0.000 0.000) 5.995 2.643 ( -2.216 0.000 0.000) 2.216 2.669 ( -1.213 0.000 0.000) 1.213 3.464 ( 0.924 0.000 0.000) 0.924 3.577 ( 3.741 0.000 0.000) 3.741 3.620 ( -0.149 0.000 0.000) 0.149 3.620 ( -0.124 0.000 0.000) 0.124 3.645 ( 1.746 0.000 0.000) 1.746 3.719 ( -2.633 0.000 0.000) 2.633 3.821 ( -3.170 0.000 0.000) 3.170 3.869 ( -3.240 0.000 0.000) 3.240 3.961 ( -1.133 0.000 0.000) 1.133 4.022 ( -1.681 0.000 0.000) 1.681 5.194 ( 0.564 0.000 0.000) 0.564 5.230 ( -0.054 0.000 0.000) 0.054 5.274 ( 2.760 0.000 0.000) 2.760 5.321 ( -0.515 0.000 0.000) 0.515 5.417 ( -4.829 0.000 0.000) 4.829 5.483 ( 0.331 0.000 0.000) 0.331 5.642 ( -0.016 0.000 0.000) 0.016 5.889 ( 0.420 0.000 0.000) 0.420 5.910 ( -0.381 0.000 0.000) 0.381 5.981 ( 3.064 0.000 0.000) 3.064 6.004 ( -2.761 0.000 0.000) 2.761 6.034 ( 0.895 0.000 0.000) 0.895 6.091 ( 2.680 0.000 0.000) 2.680 6.559 ( -3.458 0.000 0.000) 3.458 7.078 ( -1.057 0.000 0.000) 1.057 7.101 ( 3.290 0.000 0.000) 3.290 7.128 ( -0.379 0.000 0.000) 0.379 7.189 ( 4.288 0.000 0.000) 4.288 7.720 ( -3.296 0.000 0.000) 3.296 7.923 ( -4.788 0.000 0.000) 4.788 8.116 ( 0.803 0.000 0.000) 0.803 8.137 ( -3.065 0.000 0.000) 3.065 8.188 ( 0.446 0.000 0.000) 0.446 8.344 ( 2.380 0.000 0.000) 2.380 8.388 ( -1.712 0.000 0.000) 1.712 8.405 ( 0.876 0.000 0.000) 0.876 8.472 ( 4.025 0.000 0.000) 4.025 8.596 ( 2.500 0.000 0.000) 2.500 8.622 ( -1.441 0.000 0.000) 1.441 8.827 ( 0.903 0.000 0.000) 0.903 8.999 ( 3.826 0.000 0.000) 3.826 10.158 ( -14.432 0.000 0.000) 14.432 10.511 ( 2.501 0.000 0.000) 2.501 10.589 ( 5.040 0.000 0.000) 5.040 10.738 ( -1.549 0.000 0.000) 1.549 10.849 ( -1.295 0.000 0.000) 1.295 11.055 ( -2.958 0.000 0.000) 2.958 11.157 ( -2.811 0.000 0.000) 2.811 11.336 ( 20.005 0.000 0.000) 20.005 12.490 ( -4.132 0.000 0.000) 4.132 13.582 ( 2.923 0.000 0.000) 2.923 13.593 ( 3.797 0.000 0.000) 3.797 13.864 ( -1.353 0.000 0.000) 1.353 13.882 ( 0.715 0.000 0.000) 0.715 14.089 ( 0.242 0.000 0.000) 0.242 14.207 ( -2.454 0.000 0.000) 2.454 14.844 ( 0.494 0.000 0.000) 0.494 14.916 ( 0.456 0.000 0.000) 0.456 15.048 ( -2.247 0.000 0.000) 2.247 15.225 ( 2.479 0.000 0.000) 2.479 15.374 ( -5.839 0.000 0.000) 5.839 15.454 ( 1.257 0.000 0.000) 1.257 15.674 ( -2.253 0.000 0.000) 2.253 16.058 ( -3.948 0.000 0.000) 3.948 16.302 ( -0.666 0.000 0.000) 0.666 16.420 ( -0.232 0.000 0.000) 0.232 27.156 ( 0.709 0.000 0.000) 0.709 27.178 ( 1.465 0.000 0.000) 1.465 27.313 ( -0.506 0.000 0.000) 0.506 27.361 ( -0.964 0.000 0.000) 0.964 27.388 ( 0.516 0.000 0.000) 0.516 27.517 ( 4.322 0.000 0.000) 4.322 27.777 ( -2.612 0.000 0.000) 2.612 27.872 ( -2.157 0.000 0.000) 2.157 28.511 ( 0.147 0.000 0.000) 0.147 28.519 ( 0.276 0.000 0.000) 0.276 28.565 ( 0.313 0.000 0.000) 0.313 28.614 ( 0.536 0.000 0.000) 0.536 28.687 ( 0.057 0.000 0.000) 0.057 28.725 ( -1.293 0.000 0.000) 1.293 28.797 ( 1.627 0.000 0.000) 1.627 29.085 ( -2.584 0.000 0.000) 2.584 92.703 ( 0.336 0.000 0.000) 0.336 92.716 ( 1.464 0.000 0.000) 1.464 92.732 ( 1.730 0.000 0.000) 1.730 92.766 ( -0.461 0.000 0.000) 0.461 92.941 ( -2.165 0.000 0.000) 2.165 92.972 ( -1.192 0.000 0.000) 1.192 93.597 ( 3.450 0.000 0.000) 3.450 94.184 ( -5.215 0.000 0.000) 5.215 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 16.093 0.000 0.000) 16.093 0.721 ( 15.040 0.000 0.000) 15.040 0.940 ( 13.295 0.000 0.000) 13.295 1.065 ( 0.573 0.000 0.000) 0.573 1.180 ( 4.458 0.000 0.000) 4.458 1.202 ( -0.498 0.000 0.000) 0.498 1.253 ( -2.480 0.000 0.000) 2.480 1.355 ( -2.865 0.000 0.000) 2.865 1.390 ( -3.664 0.000 0.000) 3.664 1.410 ( -6.379 0.000 0.000) 6.379 1.439 ( -6.953 0.000 0.000) 6.953 1.556 ( -3.128 0.000 0.000) 3.128 2.231 ( 2.556 0.000 0.000) 2.556 2.352 ( 4.772 0.000 0.000) 4.772 2.379 ( 5.819 0.000 0.000) 5.819 2.434 ( -6.759 0.000 0.000) 6.759 2.573 ( -4.260 0.000 0.000) 4.260 2.617 ( -3.645 0.000 0.000) 3.645 3.492 ( 1.421 0.000 0.000) 1.421 3.586 ( -2.906 0.000 0.000) 2.906 3.600 ( -0.739 0.000 0.000) 0.739 3.658 ( -2.152 0.000 0.000) 2.152 3.687 ( 5.326 0.000 0.000) 5.326 3.698 ( 2.216 0.000 0.000) 2.216 3.756 ( -2.451 0.000 0.000) 2.451 3.818 ( -0.887 0.000 0.000) 0.887 3.921 ( -2.357 0.000 0.000) 2.357 3.953 ( -4.553 0.000 0.000) 4.553 5.216 ( 1.281 0.000 0.000) 1.281 5.226 ( -0.266 0.000 0.000) 0.266 5.269 ( -2.414 0.000 0.000) 2.414 5.299 ( -1.528 0.000 0.000) 1.528 5.399 ( 2.638 0.000 0.000) 2.638 5.480 ( -0.739 0.000 0.000) 0.739 5.670 ( 2.937 0.000 0.000) 2.937 5.877 ( -3.964 0.000 0.000) 3.964 5.900 ( -0.378 0.000 0.000) 0.378 5.913 ( -1.705 0.000 0.000) 1.705 6.055 ( 2.270 0.000 0.000) 2.270 6.066 ( 1.584 0.000 0.000) 1.584 6.171 ( 4.869 0.000 0.000) 4.869 6.449 ( -6.457 0.000 0.000) 6.457 7.070 ( 0.523 0.000 0.000) 0.523 7.115 ( -0.836 0.000 0.000) 0.836 7.219 ( 7.411 0.000 0.000) 7.411 7.323 ( 8.244 0.000 0.000) 8.244 7.600 ( -7.740 0.000 0.000) 7.740 7.767 ( -9.668 0.000 0.000) 9.668 8.086 ( -1.078 0.000 0.000) 1.078 8.119 ( -0.831 0.000 0.000) 0.831 8.216 ( 2.219 0.000 0.000) 2.219 8.320 ( -2.196 0.000 0.000) 2.196 8.413 ( 1.810 0.000 0.000) 1.810 8.432 ( 1.445 0.000 0.000) 1.445 8.495 ( -0.560 0.000 0.000) 0.560 8.572 ( -3.043 0.000 0.000) 3.043 8.732 ( 7.590 0.000 0.000) 7.590 8.856 ( 1.138 0.000 0.000) 1.138 9.135 ( 9.378 0.000 0.000) 9.378 9.789 ( -18.249 0.000 0.000) 18.249 10.596 ( 4.943 0.000 0.000) 4.943 10.715 ( 6.325 0.000 0.000) 6.325 10.797 ( 5.555 0.000 0.000) 5.555 10.800 ( -3.388 0.000 0.000) 3.388 10.969 ( -4.889 0.000 0.000) 4.889 11.070 ( -5.273 0.000 0.000) 5.273 11.757 ( 18.508 0.000 0.000) 18.508 12.354 ( -8.694 0.000 0.000) 8.694 13.663 ( 4.235 0.000 0.000) 4.235 13.697 ( 5.248 0.000 0.000) 5.248 13.828 ( -1.939 0.000 0.000) 1.939 13.885 ( -0.999 0.000 0.000) 0.999 14.097 ( 0.457 0.000 0.000) 0.457 14.147 ( -2.543 0.000 0.000) 2.543 14.864 ( 1.532 0.000 0.000) 1.532 14.942 ( 2.360 0.000 0.000) 2.360 14.985 ( -3.340 0.000 0.000) 3.340 15.194 ( -7.520 0.000 0.000) 7.520 15.319 ( 3.243 0.000 0.000) 3.243 15.459 ( -1.492 0.000 0.000) 1.492 15.655 ( 1.593 0.000 0.000) 1.593 15.912 ( -8.387 0.000 0.000) 8.387 16.320 ( 1.968 0.000 0.000) 1.968 16.405 ( -1.252 0.000 0.000) 1.252 27.176 ( 1.106 0.000 0.000) 1.106 27.205 ( 0.598 0.000 0.000) 0.598 27.297 ( -0.376 0.000 0.000) 0.376 27.334 ( -1.411 0.000 0.000) 1.411 27.448 ( 4.653 0.000 0.000) 4.653 27.618 ( 4.881 0.000 0.000) 4.881 27.693 ( -5.083 0.000 0.000) 5.083 27.809 ( -3.593 0.000 0.000) 3.593 28.515 ( 0.209 0.000 0.000) 0.209 28.522 ( 0.011 0.000 0.000) 0.011 28.581 ( 1.158 0.000 0.000) 1.158 28.625 ( 0.240 0.000 0.000) 0.240 28.686 ( -0.198 0.000 0.000) 0.198 28.693 ( -1.408 0.000 0.000) 1.408 28.848 ( 3.033 0.000 0.000) 3.033 29.012 ( -3.977 0.000 0.000) 3.977 92.714 ( 0.639 0.000 0.000) 0.639 92.748 ( -0.697 0.000 0.000) 0.697 92.759 ( 2.399 0.000 0.000) 2.399 92.789 ( 3.025 0.000 0.000) 3.025 92.884 ( -2.990 0.000 0.000) 2.990 92.929 ( -2.708 0.000 0.000) 2.708 93.703 ( 6.293 0.000 0.000) 6.293 94.037 ( -7.997 0.000 0.000) 7.997 ======================= Grid point 3 (4/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.960 ( -9.449 0.000 0.000) 9.449 0.960 ( 9.449 0.000 0.000) 9.449 0.991 ( -9.019 0.000 0.000) 9.019 0.991 ( 9.019 0.000 0.000) 9.019 1.215 ( -0.031 0.000 0.000) 0.031 1.215 ( 0.031 0.000 0.000) 0.031 1.291 ( -4.705 0.000 0.000) 4.705 1.291 ( 4.705 0.000 0.000) 4.705 1.337 ( -0.250 0.000 0.000) 0.250 1.337 ( 0.250 0.000 0.000) 0.250 1.424 ( -8.179 0.000 0.000) 8.179 1.424 ( 8.179 0.000 0.000) 8.179 2.307 ( -4.683 0.000 0.000) 4.683 2.307 ( 4.683 0.000 0.000) 4.683 2.465 ( -5.311 0.000 0.000) 5.311 2.465 ( 5.311 0.000 0.000) 5.311 2.512 ( -5.831 0.000 0.000) 5.831 2.512 ( 5.831 0.000 0.000) 5.831 3.524 ( -2.032 0.000 0.000) 2.032 3.524 ( 2.032 0.000 0.000) 2.032 3.614 ( -1.883 0.000 0.000) 1.883 3.614 ( 1.883 0.000 0.000) 1.883 3.725 ( -0.726 0.000 0.000) 0.726 3.725 ( 0.726 0.000 0.000) 0.726 3.800 ( -3.782 0.000 0.000) 3.782 3.800 ( 3.782 0.000 0.000) 3.782 3.877 ( -0.327 0.000 0.000) 0.327 3.877 ( 0.327 0.000 0.000) 0.327 5.224 ( -0.286 0.000 0.000) 0.286 5.224 ( 0.286 0.000 0.000) 0.286 5.263 ( -1.576 0.000 0.000) 1.576 5.263 ( 1.576 0.000 0.000) 1.576 5.452 ( -1.888 0.000 0.000) 1.888 5.452 ( 1.888 0.000 0.000) 1.888 5.762 ( -5.291 0.000 0.000) 5.291 5.762 ( 5.291 0.000 0.000) 5.291 5.900 ( -0.365 0.000 0.000) 0.365 5.900 ( 0.365 0.000 0.000) 0.365 6.082 ( -0.283 0.000 0.000) 0.283 6.082 ( 0.283 0.000 0.000) 0.283 6.300 ( -6.869 0.000 0.000) 6.869 6.300 ( 6.869 0.000 0.000) 6.869 7.092 ( -1.234 0.000 0.000) 1.234 7.092 ( 1.234 0.000 0.000) 1.234 7.407 ( -9.507 0.000 0.000) 9.507 7.407 ( 9.507 0.000 0.000) 9.507 7.535 ( -11.008 0.000 0.000) 11.008 7.535 ( 11.008 0.000 0.000) 11.008 8.092 ( -1.217 0.000 0.000) 1.217 8.092 ( 1.217 0.000 0.000) 1.217 8.270 ( -2.521 0.000 0.000) 2.521 8.270 ( 2.521 0.000 0.000) 2.521 8.443 ( -0.855 0.000 0.000) 0.855 8.443 ( 0.855 0.000 0.000) 0.855 8.508 ( -2.354 0.000 0.000) 2.354 8.508 ( 2.354 0.000 0.000) 2.354 8.846 ( -2.624 0.000 0.000) 2.624 8.846 ( 2.624 0.000 0.000) 2.624 9.413 ( -15.977 0.000 0.000) 15.977 9.413 ( 15.977 0.000 0.000) 15.977 10.707 ( -5.029 0.000 0.000) 5.029 10.707 ( 5.029 0.000 0.000) 5.029 10.850 ( -6.030 0.000 0.000) 6.030 10.850 ( 6.030 0.000 0.000) 6.030 10.937 ( -6.800 0.000 0.000) 6.800 10.937 ( 6.800 0.000 0.000) 6.800 12.110 ( -13.996 0.000 0.000) 13.996 12.110 ( 13.996 0.000 0.000) 13.996 13.745 ( -2.614 0.000 0.000) 2.614 13.745 ( 2.614 0.000 0.000) 2.614 13.830 ( -3.485 0.000 0.000) 3.485 13.830 ( 3.485 0.000 0.000) 3.485 14.111 ( -0.960 0.000 0.000) 0.960 14.111 ( 0.960 0.000 0.000) 0.960 14.913 ( -2.969 0.000 0.000) 2.969 14.913 ( 2.969 0.000 0.000) 2.969 15.035 ( -6.229 0.000 0.000) 6.229 15.035 ( 6.229 0.000 0.000) 6.229 15.398 ( -3.575 0.000 0.000) 3.575 15.398 ( 3.575 0.000 0.000) 3.575 15.746 ( -6.419 0.000 0.000) 6.419 15.746 ( 6.419 0.000 0.000) 6.419 16.367 ( -2.156 0.000 0.000) 2.156 16.367 ( 2.156 0.000 0.000) 2.156 27.199 ( -0.878 0.000 0.000) 0.878 27.199 ( 0.878 0.000 0.000) 0.878 27.306 ( -1.050 0.000 0.000) 1.050 27.306 ( 1.050 0.000 0.000) 1.050 27.569 ( -6.106 0.000 0.000) 6.106 27.569 ( 6.106 0.000 0.000) 6.106 27.721 ( -4.543 0.000 0.000) 4.543 27.721 ( 4.543 0.000 0.000) 4.543 28.520 ( -0.216 0.000 0.000) 0.216 28.520 ( 0.216 0.000 0.000) 0.216 28.611 ( -1.435 0.000 0.000) 1.435 28.611 ( 1.435 0.000 0.000) 1.435 28.680 ( -0.186 0.000 0.000) 0.186 28.680 ( 0.186 0.000 0.000) 0.186 28.924 ( -3.974 0.000 0.000) 3.974 28.924 ( 3.974 0.000 0.000) 3.974 92.730 ( -0.835 0.000 0.000) 0.835 92.730 ( 0.835 0.000 0.000) 0.835 92.819 ( -2.989 0.000 0.000) 2.989 92.819 ( 2.989 0.000 0.000) 2.989 92.861 ( -3.445 0.000 0.000) 3.445 92.861 ( 3.445 0.000 0.000) 3.445 93.860 ( -8.049 0.000 0.000) 8.049 93.860 ( 8.049 0.000 0.000) 8.049 ======================= Grid point 8 (5/40) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 9.876 9.876 0.000) 13.967 0.515 ( 11.126 11.126 0.000) 15.735 0.678 ( 13.525 13.525 0.000) 19.127 1.068 ( 0.754 0.754 0.000) 1.066 1.107 ( 2.001 2.001 0.000) 2.830 1.228 ( -5.996 -5.996 0.000) 8.480 1.243 ( -0.192 -0.192 0.000) 0.272 1.417 ( -1.507 -1.507 0.000) 2.131 1.437 ( -1.611 -1.611 0.000) 2.278 1.495 ( -3.166 -3.166 0.000) 4.477 1.538 ( -3.151 -3.151 0.000) 4.456 1.597 ( 1.608 1.608 0.000) 2.274 2.197 ( 0.676 0.676 0.000) 0.957 2.305 ( 3.059 3.059 0.000) 4.326 2.309 ( 2.614 2.614 0.000) 3.697 2.530 ( -4.329 -4.329 0.000) 6.122 2.607 ( -2.397 -2.397 0.000) 3.390 2.669 ( -0.735 -0.735 0.000) 1.040 3.464 ( 0.059 0.059 0.000) 0.083 3.593 ( -0.568 -0.568 0.000) 0.803 3.606 ( -2.007 -2.007 0.000) 2.838 3.651 ( 0.813 0.813 0.000) 1.150 3.671 ( 4.698 4.698 0.000) 6.644 3.705 ( -1.059 -1.059 0.000) 1.497 3.790 ( -2.318 -2.318 0.000) 3.278 3.834 ( -2.445 -2.445 0.000) 3.457 3.951 ( -3.793 -3.793 0.000) 5.365 3.964 ( -0.434 -0.434 0.000) 0.614 5.185 ( -2.072 -2.072 0.000) 2.931 5.193 ( 0.121 0.121 0.000) 0.171 5.312 ( -1.135 -1.135 0.000) 1.605 5.352 ( 4.367 4.367 0.000) 6.175 5.355 ( -3.482 -3.482 0.000) 4.924 5.516 ( 1.423 1.423 0.000) 2.013 5.637 ( -0.042 -0.042 0.000) 0.059 5.869 ( -1.073 -1.073 0.000) 1.518 5.914 ( -0.706 -0.706 0.000) 0.998 5.971 ( -1.724 -1.724 0.000) 2.438 6.006 ( 2.114 2.114 0.000) 2.990 6.057 ( 0.604 0.604 0.000) 0.854 6.106 ( 1.767 1.767 0.000) 2.499 6.518 ( -3.697 -3.697 0.000) 5.229 7.060 ( -0.645 -0.645 0.000) 0.912 7.132 ( 4.255 4.255 0.000) 6.018 7.156 ( 0.220 0.220 0.000) 0.311 7.205 ( 3.057 3.057 0.000) 4.323 7.809 ( 2.722 2.722 0.000) 3.849 7.854 ( -5.138 -5.138 0.000) 7.266 8.131 ( -0.436 -0.436 0.000) 0.616 8.133 ( -1.291 -1.291 0.000) 1.825 8.188 ( 1.512 1.512 0.000) 2.139 8.384 ( 2.140 2.140 0.000) 3.027 8.408 ( -0.206 -0.206 0.000) 0.291 8.424 ( 1.657 1.657 0.000) 2.343 8.469 ( 2.227 2.227 0.000) 3.150 8.576 ( -0.504 -0.504 0.000) 0.712 8.628 ( 0.812 0.812 0.000) 1.148 8.813 ( -0.920 -0.920 0.000) 1.301 8.954 ( -1.032 -1.032 0.000) 1.460 9.984 ( -14.763 -14.763 0.000) 20.878 10.541 ( 1.784 1.784 0.000) 2.524 10.629 ( 4.394 4.394 0.000) 6.214 10.695 ( 0.146 0.146 0.000) 0.206 10.939 ( 3.885 3.885 0.000) 5.494 11.109 ( -2.928 -2.928 0.000) 4.141 11.154 ( 3.045 3.045 0.000) 4.307 11.460 ( 11.792 11.792 0.000) 16.676 12.450 ( -3.750 -3.750 0.000) 5.304 13.600 ( 2.120 2.120 0.000) 2.997 13.633 ( 3.097 3.097 0.000) 4.379 13.872 ( 0.064 0.064 0.000) 0.091 13.878 ( -0.014 -0.014 0.000) 0.019 14.085 ( -0.215 -0.215 0.000) 0.304 14.184 ( -1.926 -1.926 0.000) 2.724 14.842 ( -0.156 -0.156 0.000) 0.221 14.927 ( 0.821 0.821 0.000) 1.162 15.023 ( -2.051 -2.051 0.000) 2.901 15.263 ( -0.778 -0.778 0.000) 1.101 15.315 ( -1.805 -1.805 0.000) 2.552 15.493 ( 2.960 2.960 0.000) 4.186 15.658 ( -2.239 -2.239 0.000) 3.166 16.044 ( -2.038 -2.038 0.000) 2.882 16.256 ( -2.797 -2.797 0.000) 3.956 16.355 ( -3.037 -3.037 0.000) 4.295 27.175 ( 1.027 1.027 0.000) 1.452 27.188 ( 1.111 1.111 0.000) 1.571 27.286 ( -0.281 -0.281 0.000) 0.398 27.357 ( -0.948 -0.948 0.000) 1.341 27.433 ( 1.909 1.909 0.000) 2.699 27.529 ( 2.203 2.203 0.000) 3.115 27.751 ( -2.433 -2.433 0.000) 3.441 27.849 ( -2.114 -2.114 0.000) 2.990 28.517 ( 0.155 0.155 0.000) 0.219 28.524 ( 0.647 0.647 0.000) 0.915 28.566 ( 0.135 0.135 0.000) 0.190 28.623 ( 0.656 0.656 0.000) 0.927 28.689 ( 0.100 0.100 0.000) 0.142 28.704 ( -1.255 -1.255 0.000) 1.775 28.810 ( 1.055 1.055 0.000) 1.492 29.059 ( -2.332 -2.332 0.000) 3.297 92.697 ( -0.109 -0.109 0.000) 0.154 92.738 ( 1.575 1.575 0.000) 2.227 92.754 ( 2.117 2.117 0.000) 2.994 92.759 ( -0.608 -0.608 0.000) 0.860 92.929 ( -1.581 -1.581 0.000) 2.235 93.007 ( 1.028 1.028 0.000) 1.453 93.579 ( 0.820 0.820 0.000) 1.159 94.127 ( -5.083 -5.083 0.000) 7.189 ======================= Grid point 9 (6/40) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 10.293 3.313 0.000) 10.813 0.778 ( 12.242 4.787 0.000) 13.145 0.950 ( 7.272 0.803 0.000) 7.316 1.069 ( -1.352 -0.084 0.000) 1.355 1.121 ( 0.624 -4.976 0.000) 5.015 1.196 ( 3.247 0.172 0.000) 3.251 1.282 ( 4.385 6.579 0.000) 7.906 1.365 ( -2.742 -1.257 0.000) 3.016 1.376 ( -3.884 -1.809 0.000) 4.285 1.399 ( -5.020 -2.408 0.000) 5.568 1.441 ( -5.074 -0.034 0.000) 5.074 1.596 ( -2.375 3.267 0.000) 4.039 2.228 ( 2.316 0.040 0.000) 2.316 2.375 ( 3.069 1.471 0.000) 3.403 2.386 ( 0.979 -0.357 0.000) 1.042 2.433 ( -0.397 1.378 0.000) 1.434 2.546 ( -3.324 -1.828 0.000) 3.794 2.629 ( -3.089 0.547 0.000) 3.137 3.465 ( 0.023 -1.743 0.000) 1.743 3.542 ( -3.397 -3.358 0.000) 4.776 3.608 ( 1.130 -1.516 0.000) 1.891 3.633 ( -0.569 -0.596 0.000) 0.824 3.700 ( 0.132 2.077 0.000) 2.082 3.729 ( -0.702 -1.174 0.000) 1.368 3.745 ( -0.584 0.199 0.000) 0.617 3.823 ( 0.068 0.881 0.000) 0.883 3.866 ( -2.198 -3.449 0.000) 4.090 3.952 ( -1.198 0.132 0.000) 1.206 5.154 ( -0.510 -3.675 0.000) 3.711 5.201 ( 0.123 -1.067 0.000) 1.074 5.260 ( -2.266 -1.470 0.000) 2.701 5.303 ( -1.849 -0.372 0.000) 1.886 5.444 ( 3.686 3.660 0.000) 5.194 5.526 ( -0.391 2.639 0.000) 2.668 5.662 ( 2.525 -0.370 0.000) 2.552 5.829 ( -3.450 -2.636 0.000) 4.342 5.890 ( -0.550 -2.310 0.000) 2.374 5.930 ( -1.772 0.755 0.000) 1.926 6.048 ( 1.581 0.148 0.000) 1.588 6.073 ( 0.677 0.149 0.000) 0.693 6.170 ( 4.172 0.233 0.000) 4.179 6.411 ( -5.871 -3.184 0.000) 6.679 7.068 ( 1.310 0.481 0.000) 1.396 7.139 ( -1.291 1.603 0.000) 2.058 7.282 ( 9.173 6.153 0.000) 11.046 7.321 ( 7.406 0.246 0.000) 7.410 7.684 ( -8.821 0.474 0.000) 8.834 7.777 ( -7.781 6.047 0.000) 9.854 8.087 ( -0.587 0.475 0.000) 0.755 8.127 ( -0.919 0.002 0.000) 0.919 8.229 ( 2.762 1.921 0.000) 3.364 8.360 ( -2.360 2.852 0.000) 3.702 8.440 ( 2.164 2.175 0.000) 3.068 8.464 ( 1.927 0.842 0.000) 2.103 8.494 ( -0.994 0.600 0.000) 1.161 8.602 ( -1.899 2.799 0.000) 3.382 8.690 ( 7.722 -3.544 0.000) 8.496 8.813 ( 0.839 -3.840 0.000) 3.930 8.998 ( 5.699 -9.586 0.000) 11.152 9.610 ( -18.487 -14.983 0.000) 23.796 10.603 ( 3.698 1.374 0.000) 3.945 10.693 ( 0.929 1.576 0.000) 1.829 10.775 ( 6.079 0.327 0.000) 6.088 10.971 ( -1.116 7.392 0.000) 7.475 11.062 ( -0.792 1.079 0.000) 1.339 11.144 ( -2.606 11.313 0.000) 11.610 11.784 ( 16.157 2.805 0.000) 16.398 12.325 ( -7.971 -2.620 0.000) 8.390 13.672 ( 4.197 1.250 0.000) 4.379 13.715 ( 4.303 1.513 0.000) 4.561 13.843 ( -2.082 1.140 0.000) 2.374 13.881 ( -0.911 -0.482 0.000) 1.031 14.087 ( 0.479 -0.670 0.000) 0.824 14.137 ( -2.091 -0.983 0.000) 2.311 14.849 ( 1.089 -0.738 0.000) 1.315 14.949 ( 1.375 0.011 0.000) 1.375 14.964 ( -3.201 -1.873 0.000) 3.709 15.141 ( -6.913 -4.397 0.000) 8.193 15.363 ( 3.352 3.523 0.000) 4.862 15.521 ( -2.671 4.346 0.000) 5.101 15.639 ( 3.442 -0.814 0.000) 3.537 15.932 ( -7.679 1.342 0.000) 7.795 16.242 ( 1.305 -6.470 0.000) 6.600 16.313 ( -1.395 -6.840 0.000) 6.981 27.193 ( 0.823 1.213 0.000) 1.465 27.211 ( 0.537 0.729 0.000) 0.906 27.298 ( 0.950 0.472 0.000) 1.061 27.339 ( -0.748 0.239 0.000) 0.785 27.471 ( 2.756 1.702 0.000) 3.240 27.607 ( 4.386 -0.625 0.000) 4.430 27.673 ( -4.662 -1.852 0.000) 5.016 27.787 ( -3.491 -1.955 0.000) 4.001 28.521 ( 0.290 0.516 0.000) 0.592 28.533 ( 0.045 0.991 0.000) 0.992 28.578 ( 1.162 -0.217 0.000) 1.182 28.635 ( 0.036 0.788 0.000) 0.789 28.676 ( -0.856 -1.024 0.000) 1.334 28.690 ( -0.331 -0.039 0.000) 0.333 28.848 ( 2.476 0.070 0.000) 2.477 28.993 ( -3.594 -1.695 0.000) 3.974 92.702 ( 0.547 -0.716 0.000) 0.901 92.741 ( -0.989 -0.737 0.000) 1.233 92.779 ( 2.111 1.380 0.000) 2.521 92.820 ( 3.757 2.968 0.000) 4.788 92.883 ( -2.475 -0.502 0.000) 2.525 92.984 ( -2.736 4.321 0.000) 5.114 93.656 ( 5.801 -3.353 0.000) 6.700 93.982 ( -7.869 -4.802 0.000) 9.218 ======================= Grid point 10 (7/40) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( -6.550 -3.929 0.000) 7.638 0.888 ( 6.550 -3.929 0.000) 7.638 1.015 ( -5.934 2.753 0.000) 6.542 1.015 ( 5.934 2.753 0.000) 6.542 1.213 ( -4.784 -2.042 0.000) 5.201 1.213 ( 4.784 -2.042 0.000) 5.201 1.298 ( -2.404 -0.298 0.000) 2.423 1.298 ( 2.404 -0.298 0.000) 2.423 1.337 ( -0.704 0.215 0.000) 0.736 1.337 ( 0.704 0.215 0.000) 0.736 1.485 ( -7.414 5.272 0.000) 9.097 1.485 ( 7.414 5.272 0.000) 9.097 2.297 ( -4.132 -0.786 0.000) 4.206 2.297 ( 4.132 -0.786 0.000) 4.206 2.464 ( -4.111 -0.081 0.000) 4.112 2.464 ( 4.111 -0.081 0.000) 4.112 2.536 ( -5.330 2.040 0.000) 5.707 2.536 ( 5.330 2.040 0.000) 5.707 3.479 ( -1.817 -3.147 0.000) 3.634 3.479 ( 1.817 -3.147 0.000) 3.634 3.628 ( -1.211 -0.232 0.000) 1.233 3.628 ( 1.211 -0.232 0.000) 1.233 3.722 ( -1.487 -0.482 0.000) 1.564 3.722 ( 1.487 -0.482 0.000) 1.564 3.748 ( -2.335 -2.498 0.000) 3.419 3.748 ( 2.335 -2.498 0.000) 3.419 3.910 ( -2.679 1.992 0.000) 3.338 3.910 ( 2.679 1.992 0.000) 3.338 5.171 ( -1.876 -3.042 0.000) 3.574 5.171 ( 1.876 -3.042 0.000) 3.574 5.263 ( -1.700 -0.412 0.000) 1.749 5.263 ( 1.700 -0.412 0.000) 1.749 5.503 ( -1.795 3.313 0.000) 3.768 5.503 ( 1.795 3.313 0.000) 3.768 5.738 ( -4.273 -1.797 0.000) 4.636 5.738 ( 4.273 -1.797 0.000) 4.636 5.899 ( -1.069 -0.762 0.000) 1.313 5.899 ( 1.069 -0.762 0.000) 1.313 6.073 ( -0.667 -0.451 0.000) 0.805 6.073 ( 0.667 -0.451 0.000) 0.805 6.281 ( -5.877 -1.504 0.000) 6.066 6.281 ( 5.877 -1.504 0.000) 6.066 7.105 ( -1.805 1.274 0.000) 2.209 7.105 ( 1.805 1.274 0.000) 2.209 7.480 ( -7.720 2.611 0.000) 8.150 7.480 ( 7.720 2.611 0.000) 8.150 7.545 ( -10.593 4.672 0.000) 11.577 7.545 ( 10.593 4.672 0.000) 11.577 8.101 ( -1.269 0.758 0.000) 1.478 8.101 ( 1.269 0.758 0.000) 1.478 8.300 ( -3.299 2.424 0.000) 4.093 8.300 ( 3.299 2.424 0.000) 4.093 8.469 ( -0.906 1.239 0.000) 1.535 8.469 ( 0.906 1.239 0.000) 1.535 8.530 ( -3.724 2.480 0.000) 4.475 8.530 ( 3.724 2.480 0.000) 4.475 8.808 ( -2.239 -3.148 0.000) 3.863 8.808 ( 2.239 -3.148 0.000) 3.863 9.233 ( -15.536 -14.874 0.000) 21.508 9.233 ( 15.536 -14.874 0.000) 21.508 10.676 ( -2.478 0.623 0.000) 2.555 10.676 ( 2.478 0.623 0.000) 2.555 10.899 ( -4.974 0.201 0.000) 4.978 10.899 ( 4.974 0.201 0.000) 4.978 11.083 ( -2.388 12.246 0.000) 12.476 11.083 ( 2.388 12.246 0.000) 12.476 12.102 ( -12.822 -0.675 0.000) 12.839 12.102 ( 12.822 -0.675 0.000) 12.839 13.758 ( -2.846 1.238 0.000) 3.103 13.758 ( 2.846 1.238 0.000) 3.103 13.830 ( -2.951 0.004 0.000) 2.951 13.830 ( 2.951 0.004 0.000) 2.951 14.104 ( -1.035 -0.663 0.000) 1.229 14.104 ( 1.035 -0.663 0.000) 1.229 14.893 ( -2.883 -1.366 0.000) 3.190 14.893 ( 2.883 -1.366 0.000) 3.190 15.012 ( -4.587 -2.176 0.000) 5.077 15.012 ( 4.587 -2.176 0.000) 5.077 15.440 ( -3.829 3.012 0.000) 4.872 15.440 ( 3.829 3.012 0.000) 4.872 15.764 ( -7.248 1.777 0.000) 7.463 15.764 ( 7.248 1.777 0.000) 7.463 16.280 ( -1.772 -7.239 0.000) 7.452 16.280 ( 1.772 -7.239 0.000) 7.452 27.209 ( -0.541 0.885 0.000) 1.038 27.209 ( 0.541 0.885 0.000) 1.038 27.319 ( -1.046 1.153 0.000) 1.557 27.319 ( 1.046 1.153 0.000) 1.557 27.562 ( -5.232 -0.672 0.000) 5.275 27.562 ( 5.232 -0.672 0.000) 5.275 27.703 ( -4.277 -1.524 0.000) 4.540 27.703 ( 4.277 -1.524 0.000) 4.540 28.529 ( -0.357 0.804 0.000) 0.880 28.529 ( 0.357 0.804 0.000) 0.880 28.612 ( -1.712 -0.023 0.000) 1.712 28.612 ( 1.712 -0.023 0.000) 1.712 28.678 ( -0.646 -0.121 0.000) 0.657 28.678 ( 0.646 -0.121 0.000) 0.657 28.914 ( -3.554 -0.888 0.000) 3.663 28.914 ( 3.554 -0.888 0.000) 3.663 92.719 ( -0.963 -0.897 0.000) 1.316 92.719 ( 0.963 -0.897 0.000) 1.316 92.828 ( -2.461 0.606 0.000) 2.534 92.828 ( 2.461 0.606 0.000) 2.534 92.907 ( -4.064 4.114 0.000) 5.783 92.907 ( 4.064 4.114 0.000) 5.783 93.808 ( -7.959 -4.450 0.000) 9.119 93.808 ( 7.959 -4.450 0.000) 9.119 ======================= Grid point 16 (8/40) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 4.588 4.588 0.000) 6.488 0.877 ( 4.535 4.535 0.000) 6.413 1.005 ( -1.418 -1.418 0.000) 2.006 1.027 ( 4.844 4.844 0.000) 6.850 1.109 ( 0.951 0.951 0.000) 1.345 1.216 ( 0.726 0.726 0.000) 1.027 1.289 ( -4.553 -4.553 0.000) 6.439 1.324 ( -1.956 -1.956 0.000) 2.767 1.348 ( -2.324 -2.324 0.000) 3.287 1.396 ( -3.321 -3.321 0.000) 4.697 1.457 ( 7.690 7.690 0.000) 10.875 1.642 ( 0.258 0.258 0.000) 0.365 2.242 ( 1.281 1.281 0.000) 1.811 2.339 ( -2.769 -2.769 0.000) 3.916 2.418 ( 2.045 2.045 0.000) 2.892 2.503 ( 4.104 4.104 0.000) 5.804 2.507 ( -1.839 -1.839 0.000) 2.601 2.628 ( -0.846 -0.846 0.000) 1.197 3.425 ( -1.749 -1.749 0.000) 2.474 3.463 ( -3.574 -3.574 0.000) 5.054 3.586 ( 0.348 0.348 0.000) 0.493 3.615 ( -0.662 -0.662 0.000) 0.936 3.661 ( -2.944 -2.944 0.000) 4.164 3.742 ( -3.340 -3.340 0.000) 4.723 3.760 ( 0.874 0.874 0.000) 1.236 3.762 ( 0.262 0.262 0.000) 0.370 3.900 ( 2.883 2.883 0.000) 4.077 3.955 ( 0.024 0.024 0.000) 0.035 5.107 ( -0.440 -0.440 0.000) 0.622 5.193 ( -0.008 -0.008 0.000) 0.012 5.212 ( -2.276 -2.276 0.000) 3.218 5.283 ( -1.615 -1.615 0.000) 2.284 5.518 ( 2.881 2.881 0.000) 4.074 5.560 ( 0.681 0.681 0.000) 0.964 5.670 ( 1.035 1.035 0.000) 1.464 5.779 ( -2.787 -2.787 0.000) 3.941 5.829 ( -1.538 -1.538 0.000) 2.175 5.913 ( -2.121 -2.121 0.000) 3.000 6.060 ( 0.754 0.754 0.000) 1.067 6.079 ( 0.260 0.260 0.000) 0.368 6.192 ( 1.840 1.840 0.000) 2.602 6.330 ( -3.992 -3.992 0.000) 5.645 7.098 ( 2.069 2.069 0.000) 2.926 7.164 ( 0.276 0.276 0.000) 0.390 7.353 ( 3.259 3.259 0.000) 4.609 7.482 ( 11.894 11.894 0.000) 16.820 7.597 ( -5.960 -5.960 0.000) 8.428 7.932 ( 1.824 1.824 0.000) 2.580 8.099 ( -0.302 -0.302 0.000) 0.427 8.111 ( 0.074 0.074 0.000) 0.105 8.294 ( 3.417 3.417 0.000) 4.832 8.398 ( -0.010 -0.010 0.000) 0.014 8.450 ( -0.410 -0.410 0.000) 0.580 8.493 ( 2.989 2.989 0.000) 4.227 8.557 ( -0.700 -0.700 0.000) 0.990 8.559 ( 1.757 1.757 0.000) 2.485 8.703 ( -3.958 -3.958 0.000) 5.598 8.710 ( 1.911 1.911 0.000) 2.702 8.854 ( -3.149 -3.149 0.000) 4.453 9.229 ( -18.828 -18.828 0.000) 26.627 10.662 ( 3.628 3.628 0.000) 5.131 10.765 ( 1.956 1.956 0.000) 2.767 10.784 ( 2.370 2.370 0.000) 3.352 10.970 ( -3.270 -3.270 0.000) 4.624 11.206 ( 7.490 7.490 0.000) 10.592 11.319 ( 3.870 3.870 0.000) 5.473 11.899 ( 7.932 7.932 0.000) 11.218 12.239 ( -5.488 -5.488 0.000) 7.761 13.725 ( 3.472 3.472 0.000) 4.910 13.760 ( 2.583 2.583 0.000) 3.654 13.857 ( -1.025 -1.025 0.000) 1.450 13.860 ( -0.879 -0.879 0.000) 1.243 14.077 ( -0.208 -0.208 0.000) 0.294 14.108 ( -1.526 -1.526 0.000) 2.157 14.847 ( 0.572 0.572 0.000) 0.809 14.915 ( -2.329 -2.329 0.000) 3.293 14.940 ( -0.459 -0.459 0.000) 0.648 15.034 ( -4.944 -4.944 0.000) 6.992 15.435 ( 2.815 2.815 0.000) 3.980 15.546 ( -2.284 -2.284 0.000) 3.230 15.689 ( 5.511 5.511 0.000) 7.793 15.934 ( -2.587 -2.587 0.000) 3.658 16.112 ( -3.402 -3.402 0.000) 4.812 16.181 ( -4.606 -4.606 0.000) 6.514 27.215 ( 0.899 0.899 0.000) 1.271 27.233 ( 0.741 0.741 0.000) 1.049 27.324 ( 1.699 1.699 0.000) 2.403 27.346 ( 0.488 0.488 0.000) 0.691 27.501 ( 1.018 1.018 0.000) 1.439 27.614 ( 1.584 1.584 0.000) 2.241 27.614 ( -3.463 -3.463 0.000) 4.898 27.732 ( -2.947 -2.947 0.000) 4.167 28.535 ( 0.752 0.752 0.000) 1.064 28.560 ( 0.909 0.909 0.000) 1.286 28.573 ( 0.178 0.178 0.000) 0.252 28.644 ( -1.478 -1.478 0.000) 2.090 28.658 ( 0.848 0.848 0.000) 1.199 28.689 ( -0.160 -0.160 0.000) 0.226 28.857 ( 0.986 0.986 0.000) 1.394 28.946 ( -2.532 -2.532 0.000) 3.580 92.693 ( -0.085 -0.085 0.000) 0.120 92.720 ( -1.082 -1.082 0.000) 1.530 92.809 ( 1.414 1.414 0.000) 2.000 92.865 ( -1.098 -1.098 0.000) 1.553 92.909 ( 4.957 4.957 0.000) 7.010 93.053 ( 0.905 0.905 0.000) 1.280 93.616 ( 0.745 0.745 0.000) 1.054 93.847 ( -7.223 -7.223 0.000) 10.215 ======================= Grid point 17 (9/40) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( -3.381 3.301 0.000) 4.725 0.880 ( 3.381 3.301 0.000) 4.725 1.075 ( -4.967 1.451 0.000) 5.175 1.075 ( 4.967 1.451 0.000) 5.175 1.143 ( -4.056 -3.292 0.000) 5.224 1.143 ( 4.056 -3.292 0.000) 5.224 1.287 ( -2.115 -0.300 0.000) 2.137 1.287 ( 2.115 -0.300 0.000) 2.137 1.325 ( -1.953 -1.283 0.000) 2.336 1.325 ( 1.953 -1.283 0.000) 2.336 1.596 ( -4.567 3.965 0.000) 6.048 1.596 ( 4.567 3.965 0.000) 6.048 2.282 ( -2.362 -0.487 0.000) 2.411 2.282 ( 2.362 -0.487 0.000) 2.411 2.464 ( -2.147 0.083 0.000) 2.149 2.464 ( 2.147 0.083 0.000) 2.149 2.585 ( -3.140 2.085 0.000) 3.769 2.585 ( 3.140 2.085 0.000) 3.769 3.411 ( -0.867 -2.837 0.000) 2.966 3.411 ( 0.867 -2.837 0.000) 2.966 3.604 ( -1.136 -1.277 0.000) 1.710 3.604 ( 1.136 -1.277 0.000) 1.710 3.655 ( -3.198 -2.852 0.000) 4.285 3.655 ( 3.198 -2.852 0.000) 4.285 3.773 ( -0.129 1.867 0.000) 1.871 3.773 ( 0.129 1.867 0.000) 1.871 3.944 ( -1.189 1.131 0.000) 1.641 3.944 ( 1.189 1.131 0.000) 1.641 5.136 ( -2.829 0.018 0.000) 2.829 5.136 ( 2.829 0.018 0.000) 2.829 5.237 ( -2.361 -2.021 0.000) 3.108 5.237 ( 2.361 -2.021 0.000) 3.108 5.560 ( -0.898 1.777 0.000) 1.991 5.560 ( 0.898 1.777 0.000) 1.991 5.706 ( -2.723 -0.804 0.000) 2.840 5.706 ( 2.723 -0.804 0.000) 2.840 5.856 ( -2.737 -2.640 0.000) 3.803 5.856 ( 2.737 -2.640 0.000) 3.803 6.075 ( -0.567 0.480 0.000) 0.742 6.075 ( 0.567 0.480 0.000) 0.742 6.249 ( -3.372 -1.254 0.000) 3.598 6.249 ( 3.372 -1.254 0.000) 3.598 7.144 ( -1.891 2.122 0.000) 2.842 7.144 ( 1.891 2.122 0.000) 2.842 7.460 ( -6.216 -1.896 0.000) 6.499 7.460 ( 6.216 -1.896 0.000) 6.499 7.764 ( -13.154 12.175 0.000) 17.924 7.764 ( 13.154 12.175 0.000) 17.924 8.114 ( -0.657 0.050 0.000) 0.659 8.114 ( 0.657 0.050 0.000) 0.659 8.365 ( -2.868 3.684 0.000) 4.668 8.365 ( 2.868 3.684 0.000) 4.668 8.475 ( -2.103 -0.729 0.000) 2.226 8.475 ( 2.103 -0.729 0.000) 2.226 8.583 ( -4.763 1.356 0.000) 4.952 8.583 ( 4.763 1.356 0.000) 4.952 8.736 ( -4.089 -3.291 0.000) 5.249 8.736 ( 4.089 -3.291 0.000) 5.249 8.877 ( -9.817 -15.426 0.000) 18.284 8.877 ( 9.817 -15.426 0.000) 18.284 10.736 ( -2.806 4.077 0.000) 4.950 10.736 ( 2.806 4.077 0.000) 4.950 10.883 ( -4.637 -1.670 0.000) 4.929 10.883 ( 4.637 -1.670 0.000) 4.929 11.321 ( -3.008 8.438 0.000) 8.958 11.321 ( 3.008 8.438 0.000) 8.958 12.087 ( -8.497 -0.548 0.000) 8.515 12.087 ( 8.497 -0.548 0.000) 8.515 13.797 ( -2.216 2.162 0.000) 3.095 13.797 ( 2.216 2.162 0.000) 3.095 13.829 ( -1.772 -0.103 0.000) 1.775 13.829 ( 1.772 -0.103 0.000) 1.775 14.082 ( -0.743 -1.290 0.000) 1.489 14.082 ( 0.743 -1.290 0.000) 1.489 14.871 ( -1.630 -0.509 0.000) 1.707 14.871 ( 1.630 -0.509 0.000) 1.707 14.953 ( -2.143 -2.722 0.000) 3.464 14.953 ( 2.143 -2.722 0.000) 3.464 15.488 ( -2.488 1.083 0.000) 2.714 15.488 ( 2.488 1.083 0.000) 2.714 15.821 ( -6.372 3.214 0.000) 7.136 15.821 ( 6.372 3.214 0.000) 7.136 16.113 ( -2.054 -6.989 0.000) 7.284 16.113 ( 2.054 -6.989 0.000) 7.284 27.233 ( -0.626 1.072 0.000) 1.242 27.233 ( 0.626 1.072 0.000) 1.242 27.351 ( -0.484 1.605 0.000) 1.676 27.351 ( 0.484 1.605 0.000) 1.676 27.539 ( -2.965 -1.349 0.000) 3.257 27.539 ( 2.965 -1.349 0.000) 3.257 27.667 ( -2.974 -1.455 0.000) 3.311 27.667 ( 2.974 -1.455 0.000) 3.311 28.552 ( -0.765 1.301 0.000) 1.509 28.552 ( 0.765 1.301 0.000) 1.509 28.605 ( -1.911 -0.713 0.000) 2.040 28.605 ( 1.911 -0.713 0.000) 2.040 28.678 ( -0.831 0.172 0.000) 0.849 28.678 ( 0.831 0.172 0.000) 0.849 28.892 ( -2.209 -0.935 0.000) 2.399 28.892 ( 2.209 -0.935 0.000) 2.399 92.699 ( -0.698 -0.760 0.000) 1.032 92.699 ( 0.698 -0.760 0.000) 1.032 92.839 ( -1.299 0.331 0.000) 1.341 92.839 ( 1.299 0.331 0.000) 1.341 93.013 ( -4.053 4.826 0.000) 6.302 93.013 ( 4.053 4.826 0.000) 6.302 93.697 ( -6.132 -5.034 0.000) 7.934 93.697 ( 6.132 -5.034 0.000) 7.934 ======================= Grid point 27 (10/40) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( -0.000 -0.000 0.000) 0.000 0.972 ( 0.000 0.000 0.000) 0.000 1.021 ( -0.000 -0.000 0.000) 0.000 1.021 ( 0.000 0.000 0.000) 0.000 1.132 ( 0.000 0.000 0.000) 0.000 1.132 ( 0.000 0.000 0.000) 0.000 1.294 ( -0.000 -0.000 0.000) 0.000 1.294 ( 0.000 0.000 0.000) 0.000 1.296 ( 0.000 0.000 0.000) 0.000 1.296 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.465 ( 0.000 0.000 0.000) 0.000 2.465 ( 0.000 0.000 0.000) 0.000 2.610 ( 0.000 0.000 0.000) 0.000 2.610 ( 0.000 0.000 0.000) 0.000 3.377 ( 0.000 0.000 0.000) 0.000 3.377 ( 0.000 0.000 0.000) 0.000 3.588 ( 0.000 0.000 0.000) 0.000 3.588 ( 0.000 0.000 0.000) 0.000 3.625 ( 0.000 0.000 0.000) 0.000 3.625 ( 0.000 0.000 0.000) 0.000 3.795 ( 0.000 0.000 0.000) 0.000 3.795 ( 0.000 0.000 0.000) 0.000 3.957 ( 0.000 0.000 0.000) 0.000 3.957 ( 0.000 0.000 0.000) 0.000 5.154 ( 0.000 0.000 0.000) 0.000 5.154 ( 0.000 0.000 0.000) 0.000 5.197 ( 0.000 0.000 0.000) 0.000 5.197 ( 0.000 0.000 0.000) 0.000 5.579 ( -0.000 -0.000 0.000) 0.000 5.579 ( 0.000 0.000 0.000) 0.000 5.701 ( 0.000 0.000 0.000) 0.000 5.701 ( 0.000 0.000 0.000) 0.000 5.820 ( 0.000 0.000 0.000) 0.000 5.820 ( 0.000 0.000 0.000) 0.000 6.082 ( 0.000 0.000 0.000) 0.000 6.082 ( 0.000 0.000 0.000) 0.000 6.234 ( 0.000 0.000 0.000) 0.000 6.234 ( 0.000 0.000 0.000) 0.000 7.174 ( 0.000 0.000 0.000) 0.000 7.174 ( 0.000 0.000 0.000) 0.000 7.434 ( 0.000 0.000 0.000) 0.000 7.434 ( 0.000 0.000 0.000) 0.000 7.950 ( 0.000 0.000 0.000) 0.000 7.950 ( 0.000 0.000 0.000) 0.000 8.095 ( 0.000 0.000 0.000) 0.000 8.095 ( 0.000 0.000 0.000) 0.000 8.427 ( 0.000 0.000 0.000) 0.000 8.427 ( 0.000 0.000 0.000) 0.000 8.471 ( -0.000 -0.000 0.000) 0.000 8.471 ( 0.000 0.000 0.000) 0.000 8.592 ( 0.000 0.000 0.000) 0.000 8.592 ( 0.000 0.000 0.000) 0.000 8.604 ( -0.000 -0.000 0.000) 0.000 8.604 ( 0.000 0.000 0.000) 0.000 8.752 ( 0.000 0.000 0.000) 0.000 8.752 ( 0.000 0.000 0.000) 0.000 10.813 ( 0.000 0.000 0.000) 0.000 10.813 ( 0.000 0.000 0.000) 0.000 10.836 ( -0.000 -0.000 0.000) 0.000 10.836 ( 0.000 0.000 0.000) 0.000 11.415 ( 0.000 0.000 0.000) 0.000 11.415 ( 0.000 0.000 0.000) 0.000 12.081 ( 0.000 0.000 0.000) 0.000 12.081 ( 0.000 0.000 0.000) 0.000 13.827 ( 0.000 0.000 0.000) 0.000 13.827 ( 0.000 0.000 0.000) 0.000 13.828 ( 0.000 0.000 0.000) 0.000 13.828 ( 0.000 0.000 0.000) 0.000 14.063 ( 0.000 0.000 0.000) 0.000 14.063 ( 0.000 0.000 0.000) 0.000 14.867 ( 0.000 0.000 0.000) 0.000 14.867 ( 0.000 0.000 0.000) 0.000 14.920 ( 0.000 0.000 0.000) 0.000 14.920 ( 0.000 0.000 0.000) 0.000 15.495 ( 0.000 0.000 0.000) 0.000 15.495 ( 0.000 0.000 0.000) 0.000 15.869 ( 0.000 0.000 0.000) 0.000 15.869 ( 0.000 0.000 0.000) 0.000 16.025 ( 0.000 0.000 0.000) 0.000 16.025 ( 0.000 0.000 0.000) 0.000 27.246 ( 0.000 0.000 0.000) 0.000 27.246 ( 0.000 0.000 0.000) 0.000 27.373 ( 0.000 0.000 0.000) 0.000 27.373 ( 0.000 0.000 0.000) 0.000 27.519 ( 0.000 0.000 0.000) 0.000 27.519 ( 0.000 0.000 0.000) 0.000 27.650 ( 0.000 0.000 0.000) 0.000 27.650 ( 0.000 0.000 0.000) 0.000 28.578 ( -0.000 -0.000 0.000) 0.000 28.578 ( 0.000 0.000 0.000) 0.000 28.585 ( 0.000 0.000 0.000) 0.000 28.585 ( 0.000 0.000 0.000) 0.000 28.682 ( 0.000 0.000 0.000) 0.000 28.682 ( 0.000 0.000 0.000) 0.000 28.881 ( 0.000 0.000 0.000) 0.000 28.881 ( 0.000 0.000 0.000) 0.000 92.691 ( 0.000 0.000 0.000) 0.000 92.691 ( 0.000 0.000 0.000) 0.000 92.842 ( 0.000 0.000 0.000) 0.000 92.842 ( 0.000 0.000 0.000) 0.000 93.074 ( 0.000 0.000 0.000) 0.000 93.074 ( 0.000 0.000 0.000) 0.000 93.633 ( 0.000 0.000 0.000) 0.000 93.633 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 49 (11/40) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.297 ( 0.000 0.000 15.991) 15.991 0.297 ( 0.000 0.000 15.991) 15.991 0.635 ( 0.000 0.000 32.392) 32.392 1.056 ( 0.000 0.000 0.180) 0.180 1.056 ( 0.000 0.000 0.180) 0.180 1.296 ( 0.000 0.000 0.740) 0.740 1.410 ( 0.000 0.000 -1.145) 1.145 1.448 ( 0.000 0.000 1.763) 1.763 1.448 ( 0.000 0.000 1.763) 1.763 1.511 ( 0.000 0.000 -4.572) 4.572 1.511 ( 0.000 0.000 -4.572) 4.572 1.647 ( 0.000 0.000 1.590) 1.590 2.226 ( 0.000 0.000 4.402) 4.402 2.248 ( 0.000 0.000 0.862) 0.862 2.248 ( 0.000 0.000 0.862) 0.862 2.620 ( 0.000 0.000 -4.722) 4.722 2.620 ( 0.000 0.000 -4.722) 4.722 2.641 ( 0.000 0.000 -2.448) 2.448 3.405 ( 0.000 0.000 -4.597) 4.597 3.566 ( 0.000 0.000 3.318) 3.318 3.566 ( 0.000 0.000 3.318) 3.318 3.639 ( 0.000 0.000 0.100) 0.100 3.646 ( 0.000 0.000 0.062) 0.062 3.755 ( 0.000 0.000 -10.433) 10.433 3.877 ( 0.000 0.000 0.041) 0.041 3.904 ( 0.000 0.000 -1.157) 1.157 3.963 ( 0.000 0.000 -0.808) 0.808 3.963 ( 0.000 0.000 -0.808) 0.808 5.237 ( 0.000 0.000 4.112) 4.112 5.254 ( 0.000 0.000 2.366) 2.366 5.254 ( 0.000 0.000 2.366) 2.366 5.395 ( 0.000 0.000 -0.891) 0.891 5.451 ( 0.000 0.000 -2.420) 2.420 5.451 ( 0.000 0.000 -2.420) 2.420 5.692 ( 0.000 0.000 4.556) 4.556 5.910 ( 0.000 0.000 1.634) 1.634 5.936 ( 0.000 0.000 2.239) 2.239 5.936 ( 0.000 0.000 2.239) 2.239 6.035 ( 0.000 0.000 0.525) 0.525 6.035 ( 0.000 0.000 0.525) 0.525 6.083 ( 0.000 0.000 2.800) 2.800 6.568 ( 0.000 0.000 -3.087) 3.087 7.062 ( 0.000 0.000 0.327) 0.327 7.092 ( 0.000 0.000 -2.009) 2.009 7.176 ( 0.000 0.000 4.619) 4.619 7.176 ( 0.000 0.000 4.619) 4.619 7.734 ( 0.000 0.000 -2.352) 2.352 7.734 ( 0.000 0.000 -2.352) 2.352 8.109 ( 0.000 0.000 0.532) 0.532 8.149 ( 0.000 0.000 -3.097) 3.097 8.149 ( 0.000 0.000 -3.097) 3.097 8.235 ( 0.000 0.000 -1.104) 1.104 8.402 ( 0.000 0.000 0.584) 0.584 8.421 ( 0.000 0.000 -0.056) 0.056 8.421 ( 0.000 0.000 -0.056) 0.056 8.549 ( 0.000 0.000 -3.069) 3.069 8.586 ( 0.000 0.000 9.534) 9.534 8.878 ( 0.000 0.000 4.993) 4.993 9.301 ( 0.000 0.000 0.612) 0.612 10.217 ( 0.000 0.000 -12.504) 12.504 10.516 ( 0.000 0.000 1.426) 1.426 10.516 ( 0.000 0.000 1.426) 1.426 10.693 ( 0.000 0.000 -9.917) 9.917 10.930 ( 0.000 0.000 -4.370) 4.370 10.943 ( 0.000 0.000 -1.534) 1.534 10.943 ( 0.000 0.000 -1.534) 1.534 11.494 ( 0.000 0.000 21.203) 21.203 12.501 ( 0.000 0.000 -3.677) 3.677 13.565 ( 0.000 0.000 1.631) 1.631 13.565 ( 0.000 0.000 1.631) 1.631 13.855 ( 0.000 0.000 -1.758) 1.758 13.855 ( 0.000 0.000 -1.758) 1.758 14.092 ( 0.000 0.000 0.623) 0.623 14.221 ( 0.000 0.000 -1.487) 1.487 14.921 ( 0.000 0.000 0.949) 0.949 15.063 ( 0.000 0.000 -1.108) 1.108 15.211 ( 0.000 0.000 1.662) 1.662 15.211 ( 0.000 0.000 1.662) 1.662 15.430 ( 0.000 0.000 -1.569) 1.569 15.430 ( 0.000 0.000 -1.569) 1.569 15.729 ( 0.000 0.000 2.550) 2.550 16.057 ( 0.000 0.000 -2.748) 2.748 16.329 ( 0.000 0.000 0.760) 0.760 16.448 ( 0.000 0.000 -1.080) 1.080 27.151 ( 0.000 0.000 0.267) 0.267 27.151 ( 0.000 0.000 0.267) 0.267 27.320 ( 0.000 0.000 0.630) 0.630 27.369 ( 0.000 0.000 -0.279) 0.279 27.369 ( 0.000 0.000 -0.279) 0.279 27.400 ( 0.000 0.000 -0.641) 0.641 27.825 ( 0.000 0.000 2.088) 2.088 28.080 ( 0.000 0.000 -2.055) 2.055 28.516 ( 0.000 0.000 0.740) 0.740 28.516 ( 0.000 0.000 0.740) 0.740 28.571 ( 0.000 0.000 0.891) 0.891 28.602 ( 0.000 0.000 -0.592) 0.592 28.602 ( 0.000 0.000 -0.592) 0.592 28.678 ( 0.000 0.000 -0.843) 0.843 28.904 ( 0.000 0.000 1.507) 1.507 29.099 ( 0.000 0.000 -1.638) 1.638 92.714 ( 0.000 0.000 0.121) 0.121 92.720 ( 0.000 0.000 2.061) 2.061 92.720 ( 0.000 0.000 2.061) 2.061 92.763 ( 0.000 0.000 -0.793) 0.793 92.964 ( 0.000 0.000 -1.884) 1.884 92.964 ( 0.000 0.000 -1.884) 1.884 93.866 ( 0.000 0.000 3.159) 3.159 94.218 ( 0.000 0.000 -2.662) 2.662 ======================= Grid point 50 (12/40) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( 10.349 0.000 9.872) 14.302 0.561 ( 16.321 0.000 8.016) 18.184 0.737 ( 9.661 0.000 24.923) 26.730 1.060 ( 0.422 0.000 0.411) 0.589 1.087 ( 2.531 0.000 -0.800) 2.654 1.260 ( -2.601 0.000 1.067) 2.811 1.330 ( -4.446 0.000 -0.470) 4.471 1.430 ( -1.770 0.000 1.666) 2.431 1.453 ( -2.274 0.000 -0.325) 2.297 1.488 ( -2.447 0.000 -3.806) 4.525 1.511 ( -0.625 0.000 -2.725) 2.796 1.626 ( -1.371 0.000 2.652) 2.985 2.201 ( -0.772 0.000 0.977) 1.246 2.274 ( 2.478 0.000 0.421) 2.513 2.298 ( 3.135 0.000 2.383) 3.938 2.551 ( -5.138 0.000 -3.169) 6.036 2.608 ( -1.319 0.000 -3.549) 3.786 2.639 ( -0.925 0.000 -2.760) 2.911 3.412 ( 0.729 0.000 -4.963) 5.016 3.588 ( 1.053 0.000 0.855) 1.356 3.618 ( 1.913 0.000 1.034) 2.174 3.624 ( -0.708 0.000 0.259) 0.754 3.659 ( 2.645 0.000 1.453) 3.018 3.715 ( -3.866 0.000 -8.343) 9.195 3.776 ( -3.475 0.000 1.747) 3.889 3.862 ( -2.924 0.000 -0.817) 3.036 3.951 ( -1.420 0.000 -0.625) 1.551 3.998 ( -0.029 0.000 -1.682) 1.683 5.207 ( -1.669 0.000 1.828) 2.475 5.252 ( -0.500 0.000 -1.069) 1.180 5.281 ( 1.447 0.000 4.126) 4.372 5.371 ( -0.719 0.000 1.231) 1.425 5.409 ( -2.861 0.000 0.383) 2.887 5.463 ( 0.663 0.000 -1.510) 1.649 5.696 ( 0.591 0.000 5.063) 5.097 5.902 ( 0.079 0.000 1.089) 1.092 5.926 ( -0.925 0.000 1.661) 1.901 5.969 ( 1.672 0.000 -0.495) 1.744 6.008 ( -2.540 0.000 0.676) 2.628 6.058 ( 1.458 0.000 1.344) 1.983 6.111 ( 2.306 0.000 2.227) 3.205 6.525 ( -3.925 0.000 -3.655) 5.364 7.072 ( -0.341 0.000 -0.456) 0.570 7.090 ( 1.779 0.000 -0.370) 1.817 7.185 ( 1.216 0.000 5.194) 5.334 7.233 ( 5.042 0.000 4.954) 7.068 7.710 ( -2.507 0.000 -1.592) 2.969 7.925 ( 5.339 0.000 -2.690) 5.978 8.105 ( -0.454 0.000 -1.696) 1.756 8.136 ( -1.503 0.000 -0.140) 1.510 8.182 ( 2.091 0.000 0.386) 2.126 8.259 ( 1.863 0.000 -4.217) 4.610 8.382 ( -0.273 0.000 -0.233) 0.358 8.420 ( 0.640 0.000 1.092) 1.266 8.449 ( 1.830 0.000 -1.763) 2.541 8.557 ( 0.521 0.000 -2.104) 2.168 8.612 ( 3.494 0.000 3.123) 4.687 8.872 ( -0.317 0.000 4.500) 4.511 9.149 ( -6.782 0.000 6.974) 9.728 10.027 ( -15.449 0.000 -13.924) 20.797 10.494 ( 1.948 0.000 -1.691) 2.579 10.550 ( 2.684 0.000 -0.617) 2.754 10.643 ( -0.390 0.000 -4.743) 4.759 10.895 ( -0.737 0.000 0.804) 1.091 11.060 ( 4.385 0.000 -1.464) 4.622 11.146 ( 8.301 0.000 -0.179) 8.303 11.534 ( 5.824 0.000 16.770) 17.753 12.456 ( -4.059 0.000 -3.667) 5.470 13.596 ( 2.681 0.000 1.360) 3.006 13.607 ( 3.674 0.000 1.487) 3.964 13.846 ( -0.955 0.000 -1.723) 1.970 13.865 ( 0.767 0.000 -1.710) 1.874 14.092 ( 0.186 0.000 0.437) 0.475 14.195 ( -2.178 0.000 -1.178) 2.476 14.890 ( -1.845 0.000 1.882) 2.636 15.028 ( -3.402 0.000 2.828) 4.424 15.064 ( -4.252 0.000 6.924) 8.125 15.241 ( 2.492 0.000 1.646) 2.987 15.362 ( -5.385 0.000 -1.292) 5.538 15.444 ( 1.255 0.000 -1.088) 1.661 15.700 ( -2.521 0.000 2.655) 3.661 16.030 ( -3.710 0.000 -2.837) 4.670 16.290 ( -2.367 0.000 -1.049) 2.589 16.387 ( -1.426 0.000 -2.379) 2.774 27.158 ( 0.669 0.000 0.218) 0.704 27.180 ( 1.897 0.000 0.254) 1.914 27.305 ( -0.830 0.000 -0.469) 0.953 27.360 ( -0.852 0.000 -0.173) 0.870 27.385 ( 1.246 0.000 -0.245) 1.269 27.484 ( 5.673 0.000 -1.735) 5.933 27.795 ( -2.744 0.000 1.903) 3.339 27.942 ( -6.522 0.000 3.347) 7.330 28.519 ( 0.203 0.000 0.828) 0.852 28.525 ( 0.482 0.000 0.756) 0.897 28.574 ( 0.317 0.000 0.883) 0.938 28.608 ( 0.527 0.000 -0.627) 0.819 28.672 ( 1.317 0.000 -1.975) 2.374 28.686 ( 1.975 0.000 -1.681) 2.593 28.844 ( -2.568 0.000 3.121) 4.042 29.069 ( -2.602 0.000 -1.668) 3.090 92.717 ( -0.196 0.000 1.419) 1.432 92.730 ( 1.556 0.000 -0.229) 1.573 92.744 ( -0.743 0.000 -0.662) 0.996 92.748 ( 2.417 0.000 3.078) 3.913 92.949 ( -1.320 0.000 -1.729) 2.175 93.035 ( 1.885 0.000 3.062) 3.596 93.654 ( -6.500 0.000 5.871) 8.758 94.153 ( -5.714 0.000 -3.299) 6.597 ======================= Grid point 51 (13/40) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 14.075 0.000 3.738) 14.563 0.840 ( 10.347 0.000 8.158) 13.176 1.000 ( 9.470 0.000 7.656) 12.178 1.080 ( 1.315 0.000 1.379) 1.905 1.149 ( 3.029 0.000 -2.339) 3.827 1.217 ( -1.237 0.000 0.268) 1.266 1.256 ( -1.418 0.000 0.554) 1.522 1.370 ( -3.830 0.000 -0.549) 3.869 1.380 ( -3.066 0.000 0.919) 3.201 1.405 ( -4.495 0.000 -0.269) 4.503 1.459 ( -3.285 0.000 2.399) 4.068 1.588 ( -2.986 0.000 2.917) 4.175 2.203 ( 1.162 0.000 -2.216) 2.502 2.329 ( 0.215 0.000 -3.288) 3.296 2.372 ( 3.717 0.000 1.187) 3.902 2.450 ( -1.571 0.000 -0.057) 1.572 2.557 ( -3.252 0.000 -1.119) 3.439 2.601 ( -2.618 0.000 -1.378) 2.959 3.437 ( 1.534 0.000 -5.471) 5.682 3.568 ( -4.235 0.000 -3.183) 5.298 3.581 ( -0.955 0.000 -1.326) 1.634 3.622 ( -2.508 0.000 -4.083) 4.792 3.681 ( 2.856 0.000 1.224) 3.107 3.734 ( -0.426 0.000 0.356) 0.555 3.751 ( 3.389 0.000 2.697) 4.331 3.818 ( -0.180 0.000 -0.481) 0.513 3.900 ( -3.101 0.000 -0.735) 3.187 3.963 ( -2.936 0.000 0.260) 2.947 5.180 ( -0.597 0.000 -0.585) 0.836 5.226 ( -1.909 0.000 -1.982) 2.752 5.306 ( 0.907 0.000 3.745) 3.853 5.349 ( -1.046 0.000 -1.332) 1.694 5.388 ( 0.840 0.000 3.377) 3.480 5.462 ( -0.988 0.000 -0.502) 1.108 5.731 ( 2.814 0.000 5.206) 5.918 5.899 ( -1.967 0.000 1.598) 2.534 5.903 ( -0.908 0.000 0.457) 1.017 5.919 ( -2.754 0.000 0.700) 2.841 6.027 ( 2.509 0.000 -1.549) 2.949 6.083 ( 0.511 0.000 0.222) 0.557 6.178 ( 3.995 0.000 0.892) 4.093 6.412 ( -6.084 0.000 -3.637) 7.089 7.077 ( 0.905 0.000 0.845) 1.238 7.117 ( 0.058 0.000 0.495) 0.498 7.262 ( 6.290 0.000 4.213) 7.571 7.389 ( 9.260 0.000 6.995) 11.606 7.612 ( -6.628 0.000 0.440) 6.642 7.867 ( -9.178 0.000 9.605) 13.285 8.082 ( -0.097 0.000 -0.268) 0.285 8.120 ( -0.203 0.000 -0.046) 0.208 8.215 ( 1.972 0.000 0.218) 1.984 8.294 ( -0.193 0.000 -2.596) 2.603 8.403 ( 1.828 0.000 -0.572) 1.916 8.440 ( 0.941 0.000 0.613) 1.123 8.475 ( 0.489 0.000 -1.908) 1.969 8.563 ( -1.146 0.000 -0.740) 1.364 8.722 ( 6.285 0.000 -1.422) 6.444 8.903 ( 2.127 0.000 3.923) 4.462 9.089 ( 2.386 0.000 -3.499) 4.235 9.654 ( -17.829 0.000 -13.605) 22.427 10.581 ( 4.949 0.000 -2.266) 5.443 10.621 ( 3.686 0.000 -5.290) 6.447 10.670 ( 1.954 0.000 -4.131) 4.570 10.852 ( -3.501 0.000 -0.269) 3.512 11.107 ( 1.523 0.000 9.743) 9.861 11.206 ( -1.472 0.000 10.219) 10.325 11.785 ( 15.158 0.000 3.497) 15.556 12.325 ( -8.241 0.000 -3.078) 8.797 13.669 ( 3.809 0.000 0.604) 3.857 13.705 ( 4.749 0.000 0.889) 4.831 13.818 ( -1.410 0.000 -0.953) 1.702 13.873 ( -0.551 0.000 -1.213) 1.332 14.100 ( 0.440 0.000 0.271) 0.517 14.143 ( -2.261 0.000 -0.461) 2.308 14.883 ( 1.267 0.000 1.636) 2.070 14.981 ( -1.245 0.000 1.656) 2.071 15.002 ( -1.739 0.000 3.748) 4.131 15.199 ( -7.523 0.000 0.334) 7.530 15.326 ( 3.478 0.000 0.810) 3.572 15.455 ( -0.959 0.000 -0.428) 1.050 15.665 ( 0.491 0.000 1.166) 1.266 15.891 ( -8.054 0.000 -2.232) 8.358 16.282 ( 1.371 0.000 -3.884) 4.119 16.365 ( -1.275 0.000 -3.545) 3.768 27.178 ( 1.102 0.000 0.154) 1.113 27.211 ( 0.568 0.000 0.675) 0.882 27.290 ( -0.174 0.000 -0.759) 0.779 27.334 ( -1.408 0.000 -0.044) 1.409 27.452 ( 4.848 0.000 0.364) 4.862 27.605 ( 5.496 0.000 -1.065) 5.599 27.707 ( -5.341 0.000 1.448) 5.533 27.826 ( -4.858 0.000 1.211) 5.007 28.524 ( 0.249 0.000 0.917) 0.950 28.532 ( 0.070 0.000 1.025) 1.028 28.590 ( 1.222 0.000 0.967) 1.559 28.621 ( 0.525 0.000 -0.501) 0.725 28.676 ( -0.085 0.000 -0.879) 0.883 28.704 ( -0.940 0.000 0.786) 1.225 28.840 ( 2.136 0.000 -0.553) 2.206 28.996 ( -3.968 0.000 -1.681) 4.310 92.714 ( 0.019 0.000 0.429) 0.430 92.730 ( -0.581 0.000 -0.450) 0.735 92.779 ( 2.830 0.000 -0.705) 2.917 92.818 ( 3.909 0.000 5.363) 6.636 92.908 ( -2.498 0.000 -1.376) 2.852 93.004 ( -3.706 0.000 8.939) 9.677 93.659 ( 4.936 0.000 -3.874) 6.275 93.993 ( -8.528 0.000 -4.524) 9.654 ======================= Grid point 52 (14/40) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( -7.928 0.000 0.891) 7.978 0.964 ( 7.928 0.000 0.891) 7.978 1.040 ( -5.096 0.000 3.795) 6.354 1.040 ( 5.096 0.000 3.795) 6.354 1.190 ( -0.875 0.000 -2.037) 2.217 1.190 ( 0.875 0.000 -2.037) 2.217 1.306 ( -3.325 0.000 1.186) 3.531 1.306 ( 3.325 0.000 1.186) 3.531 1.344 ( -0.716 0.000 1.208) 1.405 1.344 ( 0.716 0.000 1.208) 1.405 1.480 ( -6.074 0.000 5.211) 8.003 1.480 ( 6.074 0.000 5.211) 8.003 2.258 ( -3.895 0.000 -4.267) 5.777 2.258 ( 3.895 0.000 -4.267) 5.777 2.458 ( -3.415 0.000 -1.527) 3.741 2.458 ( 3.415 0.000 -1.527) 3.741 2.527 ( -3.505 0.000 1.737) 3.912 2.527 ( 3.505 0.000 1.737) 3.912 3.482 ( -2.973 0.000 -5.058) 5.867 3.482 ( 2.973 0.000 -5.058) 5.867 3.583 ( -1.164 0.000 -2.209) 2.497 3.583 ( 1.164 0.000 -2.209) 2.497 3.720 ( -0.810 0.000 0.161) 0.826 3.720 ( 0.810 0.000 0.161) 0.826 3.817 ( -3.083 0.000 1.502) 3.429 3.817 ( 3.083 0.000 1.502) 3.429 3.885 ( -3.767 0.000 0.558) 3.809 3.885 ( 3.767 0.000 0.558) 3.809 5.187 ( -1.250 0.000 -1.357) 1.845 5.187 ( 1.250 0.000 -1.357) 1.845 5.327 ( -1.053 0.000 1.680) 1.982 5.327 ( 1.053 0.000 1.680) 1.982 5.425 ( -2.131 0.000 0.299) 2.152 5.425 ( 2.131 0.000 0.299) 2.152 5.810 ( -4.249 0.000 3.941) 5.795 5.810 ( 4.249 0.000 3.941) 5.795 5.900 ( -0.426 0.000 0.059) 0.430 5.900 ( 0.426 0.000 0.059) 0.430 6.073 ( -1.413 0.000 -1.094) 1.787 6.073 ( 1.413 0.000 -1.094) 1.787 6.282 ( -5.632 0.000 -1.706) 5.885 6.282 ( 5.632 0.000 -1.706) 5.885 7.102 ( -1.187 0.000 1.214) 1.698 7.102 ( 1.187 0.000 1.214) 1.698 7.432 ( -8.589 0.000 2.319) 8.896 7.432 ( 8.589 0.000 2.319) 8.896 7.628 ( -11.562 0.000 9.442) 14.928 7.628 ( 11.562 0.000 9.442) 14.928 8.102 ( -1.298 0.000 0.875) 1.566 8.102 ( 1.298 0.000 0.875) 1.566 8.264 ( -2.179 0.000 -0.578) 2.254 8.264 ( 2.179 0.000 -0.578) 2.254 8.439 ( -1.104 0.000 -0.319) 1.150 8.439 ( 1.104 0.000 -0.319) 1.150 8.508 ( -2.823 0.000 -0.082) 2.824 8.508 ( 2.823 0.000 -0.082) 2.824 8.859 ( -5.333 0.000 0.708) 5.380 8.859 ( 5.333 0.000 0.708) 5.380 9.296 ( -14.665 0.000 -11.228) 18.470 9.296 ( 14.665 0.000 -11.228) 18.470 10.655 ( -1.298 0.000 -5.012) 5.177 10.655 ( 1.298 0.000 -5.012) 5.177 10.751 ( -5.384 0.000 -2.566) 5.964 10.751 ( 5.384 0.000 -2.566) 5.964 11.152 ( -2.676 0.000 13.576) 13.837 11.152 ( 2.676 0.000 13.576) 13.837 12.097 ( -12.914 0.000 -1.284) 12.977 12.097 ( 12.914 0.000 -1.284) 12.977 13.742 ( -2.285 0.000 -0.350) 2.312 13.742 ( 2.285 0.000 -0.350) 2.312 13.831 ( -2.958 0.000 0.081) 2.959 13.831 ( 2.958 0.000 0.081) 2.959 14.111 ( -0.756 0.000 0.010) 0.757 14.111 ( 0.756 0.000 0.010) 0.757 14.930 ( -2.640 0.000 1.571) 3.073 14.930 ( 2.640 0.000 1.571) 3.073 15.048 ( -5.389 0.000 1.308) 5.545 15.048 ( 5.389 0.000 1.308) 5.545 15.403 ( -3.347 0.000 0.519) 3.387 15.403 ( 3.347 0.000 0.519) 3.387 15.735 ( -5.684 0.000 -1.009) 5.773 15.735 ( 5.684 0.000 -1.009) 5.773 16.325 ( -2.266 0.000 -4.082) 4.669 16.325 ( 2.266 0.000 -4.082) 4.669 27.202 ( -1.037 0.000 0.297) 1.078 27.202 ( 1.037 0.000 0.297) 1.078 27.304 ( -1.263 0.000 -0.212) 1.281 27.304 ( 1.263 0.000 -0.212) 1.281 27.577 ( -6.354 0.000 0.834) 6.409 27.577 ( 6.354 0.000 0.834) 6.409 27.720 ( -5.133 0.000 -0.126) 5.135 27.720 ( 5.133 0.000 -0.126) 5.135 28.530 ( -0.241 0.000 1.007) 1.035 28.530 ( 0.241 0.000 1.007) 1.035 28.618 ( -1.010 0.000 0.522) 1.137 28.618 ( 1.010 0.000 0.522) 1.137 28.680 ( -0.717 0.000 0.135) 0.730 28.680 ( 0.717 0.000 0.135) 0.730 28.909 ( -3.891 0.000 -1.559) 4.191 28.909 ( 3.891 0.000 -1.559) 4.191 92.719 ( -0.407 0.000 -0.121) 0.424 92.719 ( 0.407 0.000 -0.121) 0.424 92.845 ( -3.094 0.000 -0.921) 3.228 92.845 ( 3.094 0.000 -0.921) 3.228 92.912 ( -4.481 0.000 7.598) 8.820 92.912 ( 4.481 0.000 7.598) 8.820 93.808 ( -8.242 0.000 -5.268) 9.782 93.808 ( 8.242 0.000 -5.268) 9.782 ======================= Grid point 57 (15/40) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 7.967 7.967 7.296) 13.423 0.657 ( 8.988 8.988 5.882) 14.006 0.827 ( 7.848 7.848 19.194) 22.171 1.082 ( 1.457 1.457 1.061) 2.318 1.084 ( 0.178 0.178 -2.120) 2.135 1.245 ( -4.279 -4.279 1.245) 6.178 1.251 ( -0.342 -0.342 0.967) 1.081 1.424 ( -2.837 -2.837 -2.003) 4.485 1.431 ( -1.426 -1.426 1.318) 2.409 1.468 ( -1.397 -1.397 -0.412) 2.018 1.558 ( 1.825 1.825 -3.856) 4.641 1.592 ( -2.497 -2.497 3.679) 5.100 2.195 ( -0.203 -0.203 0.242) 0.375 2.295 ( 2.116 2.116 -0.758) 3.087 2.329 ( 2.252 2.252 1.951) 3.735 2.516 ( -3.332 -3.332 -1.835) 5.057 2.576 ( -1.804 -1.804 -2.895) 3.858 2.638 ( -0.697 -0.697 -2.925) 3.086 3.414 ( 0.241 0.241 -4.859) 4.871 3.591 ( -1.802 -1.802 -1.303) 2.862 3.600 ( -0.579 -0.579 0.756) 1.114 3.639 ( 1.024 1.024 -0.035) 1.449 3.693 ( -0.401 -0.401 -6.003) 6.030 3.704 ( 2.290 2.290 -0.392) 3.263 3.740 ( -2.227 -2.227 2.399) 3.959 3.829 ( -2.188 -2.188 -0.778) 3.191 3.946 ( -2.997 -2.997 -0.191) 4.242 3.957 ( -0.407 -0.407 -0.643) 0.864 5.185 ( -2.505 -2.505 0.389) 3.564 5.230 ( 0.378 0.378 3.049) 3.096 5.331 ( 2.387 2.387 -1.165) 3.571 5.338 ( -2.239 -2.239 0.957) 3.308 5.392 ( -0.898 -0.898 3.997) 4.194 5.493 ( 1.572 1.572 -2.165) 3.103 5.697 ( 0.315 0.315 5.347) 5.366 5.873 ( -1.706 -1.706 0.396) 2.445 5.923 ( -1.077 -1.077 0.738) 1.693 5.985 ( -1.697 -1.697 1.353) 2.755 5.987 ( 1.478 1.478 -1.180) 2.401 6.070 ( 0.490 0.490 0.550) 0.885 6.127 ( 1.598 1.598 2.233) 3.177 6.482 ( -3.729 -3.729 -3.711) 6.448 7.074 ( 0.227 0.227 1.034) 1.083 7.118 ( 3.224 3.224 -0.580) 4.596 7.190 ( 0.335 0.335 4.114) 4.141 7.278 ( 4.430 4.430 6.688) 9.164 7.786 ( 2.327 2.327 -2.983) 4.442 7.899 ( -2.380 -2.380 2.219) 4.031 8.109 ( 0.124 0.124 -1.839) 1.847 8.133 ( -0.871 -0.871 0.331) 1.275 8.198 ( 1.641 1.641 1.086) 2.562 8.293 ( 3.104 3.104 -6.923) 8.197 8.404 ( -0.209 -0.209 -0.330) 0.443 8.417 ( 1.308 1.308 -0.213) 1.862 8.468 ( 1.794 1.794 0.050) 2.537 8.559 ( 0.181 0.181 -1.567) 1.587 8.609 ( 1.677 1.677 1.948) 3.069 8.858 ( -1.339 -1.339 4.293) 4.692 9.079 ( -4.552 -4.552 7.207) 9.663 9.850 ( -14.401 -14.401 -13.545) 24.459 10.530 ( 1.351 1.351 -1.229) 2.272 10.558 ( 4.096 4.096 -4.479) 7.322 10.679 ( 1.977 1.977 0.195) 2.803 10.960 ( 3.929 3.929 -0.159) 5.558 11.127 ( 1.021 1.021 0.751) 1.627 11.159 ( 3.380 3.380 0.151) 4.783 11.591 ( 6.265 6.265 12.645) 15.440 12.418 ( -3.571 -3.571 -3.511) 6.151 13.613 ( 1.979 1.979 1.336) 3.101 13.643 ( 2.857 2.857 1.070) 4.180 13.857 ( 0.201 0.201 -1.520) 1.546 13.863 ( 0.218 0.218 -1.517) 1.548 14.089 ( -0.124 -0.124 0.441) 0.475 14.175 ( -1.694 -1.694 -0.929) 2.570 14.873 ( -0.926 -0.926 2.246) 2.600 15.010 ( -2.047 -2.047 7.376) 7.923 15.021 ( -1.638 -1.638 -0.365) 2.345 15.269 ( -2.649 -2.649 0.323) 3.760 15.316 ( 0.281 0.281 0.477) 0.620 15.485 ( 3.009 3.009 -1.007) 4.373 15.681 ( -2.245 -2.245 2.473) 4.024 16.017 ( -2.121 -2.121 -2.814) 4.113 16.246 ( -3.471 -3.471 -1.014) 5.012 16.311 ( -3.670 -3.670 -3.743) 6.400 27.179 ( 1.074 1.074 0.383) 1.566 27.189 ( 1.206 1.206 0.135) 1.711 27.289 ( -0.321 -0.321 0.308) 0.548 27.347 ( -0.692 -0.692 -0.899) 1.329 27.435 ( 2.003 2.003 0.226) 2.841 27.505 ( 2.805 2.805 -1.730) 4.328 27.768 ( -2.541 -2.541 1.768) 4.004 27.889 ( -3.897 -3.897 2.497) 6.050 28.523 ( 0.210 0.210 0.674) 0.736 28.535 ( 0.777 0.777 1.113) 1.564 28.574 ( 0.115 0.115 0.849) 0.865 28.617 ( 0.625 0.625 -0.671) 1.110 28.681 ( 0.101 0.101 -0.853) 0.865 28.692 ( 0.658 0.658 -1.374) 1.660 28.826 ( -0.799 -0.799 1.808) 2.133 29.043 ( -2.341 -2.341 -1.685) 3.715 92.717 ( -0.067 -0.067 1.636) 1.639 92.737 ( -0.375 -0.375 -0.349) 0.635 92.749 ( 1.904 1.904 -0.323) 2.712 92.768 ( 1.923 1.923 2.927) 3.996 92.989 ( 1.022 1.022 -1.891) 2.380 93.026 ( -0.573 -0.573 5.637) 5.695 93.585 ( -2.806 -2.806 1.954) 4.424 94.091 ( -5.477 -5.477 -3.799) 8.627 ======================= Grid point 58 (16/40) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 9.001 3.115 3.365) 10.102 0.859 ( 8.267 1.580 4.405) 9.500 0.992 ( 3.367 0.225 5.982) 6.869 1.078 ( 0.703 -2.215 0.246) 2.337 1.126 ( 1.832 0.265 2.245) 2.910 1.220 ( 2.112 0.039 1.424) 2.547 1.285 ( 3.603 5.009 0.617) 6.201 1.347 ( -3.343 -2.110 -1.395) 4.192 1.383 ( -2.725 -0.448 1.517) 3.151 1.420 ( -2.464 -1.109 1.661) 3.172 1.485 ( -5.071 1.456 2.908) 6.024 1.585 ( -1.466 0.507 -0.374) 1.596 2.205 ( 1.382 0.322 -1.870) 2.347 2.331 ( -1.065 0.004 -3.680) 3.831 2.385 ( 3.055 0.920 0.377) 3.213 2.456 ( 0.192 0.792 0.361) 0.892 2.532 ( -2.553 -1.836 -1.013) 3.303 2.604 ( -2.468 -0.051 -2.242) 3.335 3.422 ( 0.535 -1.114 -4.501) 4.667 3.523 ( -3.936 -3.026 -2.355) 5.495 3.591 ( -0.515 -0.808 -1.775) 2.018 3.627 ( -1.749 0.317 -3.654) 4.063 3.676 ( 0.981 -0.452 0.277) 1.115 3.716 ( -0.339 -0.707 -0.216) 0.813 3.752 ( 0.177 -0.969 1.065) 1.451 3.834 ( 2.649 2.098 0.555) 3.425 3.864 ( -3.580 -3.231 0.485) 4.847 3.949 ( -0.967 -0.403 -0.346) 1.103 5.146 ( -0.628 -2.172 0.107) 2.263 5.219 ( -2.136 0.179 1.465) 2.596 5.305 ( 0.116 -1.819 3.935) 4.337 5.359 ( -0.991 0.986 2.792) 3.123 5.397 ( 2.480 1.379 -1.623) 3.269 5.504 ( -0.845 2.953 -1.975) 3.652 5.721 ( 2.103 -0.698 4.959) 5.432 5.834 ( -2.154 -3.549 0.315) 4.163 5.893 ( -1.120 -2.040 0.218) 2.338 5.937 ( -2.242 0.198 0.769) 2.378 6.025 ( 1.814 0.050 -1.804) 2.559 6.077 ( -0.053 -0.414 -0.328) 0.531 6.179 ( 3.314 0.248 0.986) 3.466 6.381 ( -5.298 -2.644 -3.000) 6.638 7.092 ( 1.399 1.409 2.140) 2.920 7.154 ( -0.696 3.074 1.401) 3.449 7.273 ( 7.919 1.030 1.662) 8.157 7.420 ( 8.546 3.476 8.170) 12.323 7.696 ( -8.697 4.802 -0.400) 9.943 7.834 ( -6.075 -1.570 6.354) 8.930 8.093 ( -0.117 0.983 0.697) 1.210 8.128 ( -0.324 0.049 0.093) 0.340 8.228 ( 2.206 1.995 0.179) 2.980 8.330 ( -0.530 3.077 -3.132) 4.422 8.428 ( 2.304 1.396 -1.338) 3.007 8.467 ( 2.157 0.568 -0.495) 2.285 8.482 ( -0.209 1.706 -0.027) 1.719 8.593 ( 0.721 2.295 -1.054) 2.626 8.679 ( 5.330 -3.012 -0.519) 6.144 8.853 ( 1.558 -4.435 3.356) 5.776 9.009 ( -0.662 -5.850 1.019) 5.975 9.494 ( -17.297 -13.341 -11.620) 24.742 10.586 ( 3.420 1.482 -1.703) 4.098 10.652 ( 2.761 3.363 -3.933) 5.865 10.732 ( 4.046 3.992 -1.099) 5.789 10.976 ( -3.329 7.956 -0.877) 8.669 11.135 ( 1.878 0.554 5.756) 6.079 11.211 ( 0.208 2.567 5.845) 6.387 11.814 ( 13.146 2.851 3.491) 13.897 12.300 ( -7.545 -2.398 -2.830) 8.408 13.679 ( 3.803 1.241 0.719) 4.064 13.720 ( 3.938 1.289 0.453) 4.168 13.835 ( -1.650 1.210 -0.836) 2.211 13.870 ( -0.572 -0.334 -1.049) 1.241 14.092 ( 0.446 -0.544 0.449) 0.834 14.134 ( -1.787 -0.788 -0.271) 1.971 14.873 ( 1.084 -0.487 2.198) 2.498 14.970 ( -2.184 -1.092 1.150) 2.699 14.988 ( -0.543 -1.201 3.399) 3.645 15.144 ( -6.570 -4.366 0.231) 7.892 15.373 ( 3.222 3.643 1.138) 4.995 15.521 ( -1.715 4.891 -0.284) 5.190 15.647 ( 1.748 -1.393 1.004) 2.450 15.908 ( -7.422 1.031 -2.540) 7.912 16.205 ( 0.396 -6.273 -3.738) 7.313 16.269 ( -1.245 -7.373 -4.069) 8.512 27.196 ( 0.810 1.384 0.272) 1.627 27.216 ( 0.614 0.590 0.571) 1.025 27.295 ( 0.739 0.748 -0.284) 1.089 27.336 ( -0.547 0.094 -0.323) 0.642 27.475 ( 2.946 1.780 0.417) 3.468 27.596 ( 4.865 -0.533 -0.995) 4.994 27.687 ( -4.865 -1.873 1.422) 5.404 27.799 ( -4.368 -2.372 0.835) 5.040 28.529 ( 0.374 0.482 0.830) 1.030 28.545 ( -0.020 1.101 1.179) 1.613 28.588 ( 1.282 -0.237 0.958) 1.618 28.631 ( 0.466 0.763 -0.529) 1.039 28.676 ( -0.457 -0.011 -0.536) 0.705 28.693 ( -0.691 -0.915 0.721) 1.355 28.837 ( 1.925 -0.112 -0.869) 2.115 28.977 ( -3.584 -1.697 -1.686) 4.309 92.716 ( 0.010 0.119 1.035) 1.042 92.729 ( -0.448 -0.050 0.323) 0.554 92.810 ( 3.578 2.804 -0.786) 4.613 92.826 ( 3.289 0.797 4.607) 5.716 92.961 ( -2.655 3.391 -0.133) 4.309 92.992 ( -3.192 -0.623 6.998) 7.717 93.610 ( 4.799 -3.511 -4.144) 7.248 93.937 ( -8.280 -4.980 -4.751) 10.767 ======================= Grid point 59 (17/40) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( -5.695 -3.652 1.263) 6.882 0.901 ( 5.695 -3.652 1.263) 6.882 1.043 ( -4.592 2.176 2.458) 5.645 1.043 ( 4.592 2.176 2.458) 5.645 1.212 ( -4.302 -0.887 0.509) 4.422 1.212 ( 4.302 -0.887 0.509) 4.422 1.315 ( -2.201 -0.173 1.157) 2.493 1.315 ( 2.201 -0.173 1.157) 2.493 1.366 ( -2.572 1.664 2.229) 3.789 1.366 ( 2.572 1.664 2.229) 3.789 1.500 ( -5.854 2.436 2.151) 6.695 1.500 ( 5.854 2.436 2.151) 6.695 2.260 ( -3.602 0.192 -3.418) 4.970 2.260 ( 3.602 0.192 -3.418) 4.970 2.456 ( -3.224 -0.300 -1.227) 3.462 2.456 ( 3.224 -0.300 -1.227) 3.462 2.532 ( -3.868 0.672 -0.061) 3.927 2.532 ( 3.868 0.672 -0.061) 3.927 3.449 ( -2.353 -2.485 -3.526) 4.913 3.449 ( 2.353 -2.485 -3.526) 4.913 3.596 ( -1.108 0.256 -3.412) 3.596 3.596 ( 1.108 0.256 -3.412) 3.596 3.704 ( -1.103 -1.114 0.112) 1.571 3.704 ( 1.103 -1.114 0.112) 1.571 3.778 ( -2.819 -2.437 2.086) 4.270 3.778 ( 2.819 -2.437 2.086) 4.270 3.909 ( -2.724 1.573 -0.143) 3.148 3.909 ( 2.724 1.573 -0.143) 3.148 5.164 ( -2.145 -1.204 0.288) 2.476 5.164 ( 2.145 -1.204 0.288) 2.476 5.328 ( -1.554 -0.492 4.720) 4.993 5.328 ( 1.554 -0.492 4.720) 4.993 5.460 ( -2.885 2.824 -2.975) 5.015 5.460 ( 2.885 2.824 -2.975) 5.015 5.778 ( -2.831 -2.500 3.135) 4.909 5.778 ( 2.831 -2.500 3.135) 4.909 5.896 ( -1.345 -0.897 -0.164) 1.625 5.896 ( 1.345 -0.897 -0.164) 1.625 6.061 ( -1.375 -0.737 -1.350) 2.063 6.061 ( 1.375 -0.737 -1.350) 2.063 6.268 ( -4.855 -1.101 -1.194) 5.119 6.268 ( 4.855 -1.101 -1.194) 5.119 7.127 ( -1.634 2.102 2.189) 3.447 7.127 ( 1.634 2.102 2.189) 3.447 7.476 ( -10.028 2.666 0.635) 10.396 7.476 ( 10.028 2.666 0.635) 10.396 7.639 ( -10.262 2.335 8.464) 13.505 7.639 ( 10.262 2.335 8.464) 13.505 8.111 ( -1.146 0.742 0.930) 1.652 8.111 ( 1.146 0.742 0.930) 1.652 8.290 ( -2.847 2.129 -0.920) 3.672 8.290 ( 2.847 2.129 -0.920) 3.672 8.463 ( -1.019 1.439 -0.557) 1.849 8.463 ( 1.019 1.439 -0.557) 1.849 8.536 ( -3.854 2.826 0.532) 4.808 8.536 ( 3.854 2.826 0.532) 4.808 8.820 ( -5.239 -3.387 0.536) 6.262 8.820 ( 5.239 -3.387 0.536) 6.262 9.152 ( -13.259 -11.976 -7.624) 19.425 9.152 ( 13.259 -11.976 -7.624) 19.425 10.651 ( -2.091 1.806 -2.158) 3.506 10.651 ( 2.091 1.806 -2.158) 3.506 10.859 ( -6.527 5.662 -2.516) 8.999 10.859 ( 6.527 5.662 -2.516) 8.999 11.186 ( -2.154 3.585 8.166) 9.175 11.186 ( 2.154 3.585 8.166) 9.175 12.092 ( -11.717 -0.466 -1.041) 11.772 12.092 ( 11.717 -0.466 -1.041) 11.772 13.755 ( -2.449 1.303 -0.258) 2.786 13.755 ( 2.449 1.303 -0.258) 2.786 13.830 ( -2.525 -0.097 -0.062) 2.527 13.830 ( 2.525 -0.097 -0.062) 2.527 14.106 ( -0.870 -0.479 0.220) 1.017 14.106 ( 0.870 -0.479 0.220) 1.017 14.915 ( -2.539 -1.005 2.132) 3.465 14.915 ( 2.539 -1.005 2.132) 3.465 15.023 ( -3.956 -2.127 1.245) 4.661 15.023 ( 3.956 -2.127 1.245) 4.661 15.447 ( -3.696 3.259 0.736) 4.982 15.447 ( 3.696 3.259 0.736) 4.982 15.749 ( -6.593 1.302 -1.509) 6.888 15.749 ( 6.593 1.302 -1.509) 6.888 16.236 ( -1.797 -7.434 -4.308) 8.778 16.236 ( 1.797 -7.434 -4.308) 8.778 27.213 ( -0.661 0.964 0.402) 1.236 27.213 ( 0.661 0.964 0.402) 1.236 27.317 ( -1.126 1.110 -0.276) 1.605 27.317 ( 1.126 1.110 -0.276) 1.605 27.571 ( -5.467 -0.613 0.904) 5.575 27.571 ( 5.467 -0.613 0.904) 5.575 27.701 ( -4.751 -1.609 -0.218) 5.020 27.701 ( 4.751 -1.609 -0.218) 5.020 28.538 ( -0.437 0.797 0.997) 1.349 28.538 ( 0.437 0.797 0.997) 1.349 28.621 ( -1.422 0.150 0.739) 1.610 28.621 ( 1.422 0.150 0.739) 1.610 28.676 ( -0.613 -0.309 -0.088) 0.692 28.676 ( 0.613 -0.309 -0.088) 0.692 28.899 ( -3.485 -0.902 -1.582) 3.932 28.899 ( 3.485 -0.902 -1.582) 3.932 92.720 ( -0.340 0.095 0.646) 0.736 92.720 ( 0.340 0.095 0.646) 0.736 92.890 ( -2.951 3.364 0.175) 4.479 92.890 ( 2.951 3.364 0.175) 4.479 92.908 ( -3.467 0.223 5.591) 6.583 92.908 ( 3.467 0.223 5.591) 6.583 93.756 ( -8.079 -4.452 -5.285) 10.631 93.756 ( 8.079 -4.452 -5.285) 10.631 ======================= Grid point 65 (18/40) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 3.919 3.919 1.614) 5.773 0.905 ( 3.019 3.019 0.977) 4.380 1.022 ( 0.199 0.199 2.270) 2.288 1.070 ( 4.012 4.012 5.722) 8.058 1.150 ( 0.730 0.730 3.590) 3.736 1.218 ( -0.363 -0.363 0.246) 0.570 1.283 ( -2.392 -2.392 -0.070) 3.384 1.348 ( -0.875 -0.875 2.122) 2.456 1.366 ( -2.784 -2.784 1.217) 4.121 1.451 ( -3.524 -3.524 5.284) 7.263 1.452 ( 6.439 6.439 -0.111) 9.107 1.607 ( 0.211 0.211 -3.715) 3.727 2.224 ( 1.484 1.484 -1.609) 2.644 2.315 ( -1.675 -1.675 -2.385) 3.361 2.406 ( 1.241 1.241 -1.180) 2.115 2.491 ( -1.967 -1.967 -1.266) 3.057 2.495 ( 2.650 2.650 -1.103) 3.907 2.593 ( -1.029 -1.029 -3.235) 3.547 3.395 ( -1.151 -1.151 -3.193) 3.584 3.448 ( -3.578 -3.578 -1.795) 5.369 3.569 ( -0.386 -0.386 -2.185) 2.252 3.616 ( -2.156 -2.156 -5.234) 6.057 3.646 ( -0.010 -0.010 3.259) 3.259 3.730 ( -0.085 -0.085 -0.821) 0.830 3.739 ( 0.313 0.313 -0.945) 1.043 3.783 ( -2.861 -2.861 2.627) 4.824 3.897 ( 2.673 2.673 -0.401) 3.801 3.948 ( 0.020 0.020 -0.725) 0.726 5.122 ( 0.304 0.304 1.842) 1.891 5.239 ( 0.036 0.036 4.498) 4.498 5.246 ( -1.840 -1.840 3.364) 4.253 5.347 ( -1.781 -1.781 5.716) 6.246 5.454 ( 3.310 3.310 -4.863) 6.751 5.554 ( 0.950 0.950 -1.551) 2.052 5.714 ( 0.071 0.071 3.482) 3.483 5.761 ( -2.966 -2.966 -1.753) 4.546 5.841 ( -1.600 -1.600 1.145) 2.536 5.912 ( -2.268 -2.268 0.018) 3.208 6.035 ( 0.829 0.829 -2.281) 2.565 6.070 ( -0.338 -0.338 -1.266) 1.354 6.196 ( 1.438 1.438 0.475) 2.089 6.313 ( -3.375 -3.375 -1.686) 5.062 7.133 ( 2.251 2.251 3.363) 4.631 7.204 ( 0.377 0.377 4.488) 4.519 7.333 ( 5.419 5.419 -1.300) 7.773 7.555 ( 8.819 8.819 6.585) 14.104 7.651 ( -6.696 -6.696 5.390) 10.896 7.883 ( 1.306 1.306 -5.355) 5.665 8.107 ( -0.204 -0.204 1.018) 1.058 8.122 ( 0.342 0.342 0.939) 1.056 8.292 ( 3.014 3.014 -0.016) 4.263 8.403 ( 0.551 0.551 0.532) 0.944 8.437 ( 2.128 2.128 -3.544) 4.649 8.495 ( 1.135 1.135 1.543) 2.227 8.524 ( 2.626 2.626 -2.187) 4.311 8.564 ( -0.247 -0.247 0.815) 0.887 8.713 ( 2.014 2.014 0.205) 2.856 8.736 ( -4.111 -4.111 3.293) 6.682 8.897 ( -4.183 -4.183 3.293) 6.770 9.154 ( -16.772 -16.772 -7.564) 24.896 10.649 ( 3.929 3.929 -1.060) 5.657 10.750 ( 3.660 3.660 -3.112) 6.040 10.788 ( 2.409 2.409 2.826) 4.426 11.025 ( -3.969 -3.969 5.085) 7.574 11.197 ( 6.250 6.250 -1.607) 8.984 11.296 ( 2.945 2.945 -2.076) 4.653 11.918 ( 6.816 6.816 2.101) 9.866 12.220 ( -5.093 -5.093 -2.147) 7.515 13.729 ( 3.236 3.236 0.456) 4.599 13.761 ( 2.457 2.457 0.085) 3.475 13.850 ( -0.867 -0.867 -0.628) 1.377 13.853 ( -0.671 -0.671 -0.655) 1.153 14.083 ( -0.169 -0.169 0.654) 0.696 14.111 ( -1.257 -1.257 0.244) 1.794 14.875 ( 0.733 0.733 2.763) 2.952 14.936 ( -1.869 -1.869 2.068) 3.356 14.962 ( -0.798 -0.798 2.397) 2.649 15.043 ( -4.490 -4.490 0.882) 6.411 15.448 ( 2.884 2.884 1.297) 4.279 15.567 ( -2.410 -2.410 2.212) 4.064 15.669 ( 4.996 4.996 -2.164) 7.390 15.901 ( -2.700 -2.700 -3.311) 5.054 16.074 ( -3.952 -3.952 -3.804) 6.760 16.128 ( -4.624 -4.624 -5.216) 8.364 27.221 ( 0.928 0.928 0.607) 1.446 27.237 ( 0.817 0.817 0.393) 1.220 27.323 ( 1.582 1.582 -0.067) 2.239 27.341 ( 0.522 0.522 -0.481) 0.881 27.508 ( 1.160 1.160 0.724) 1.793 27.605 ( 1.774 1.774 -0.889) 2.662 27.628 ( -3.528 -3.528 1.353) 5.169 27.735 ( -3.326 -3.326 0.114) 4.704 28.543 ( 0.791 0.791 0.847) 1.403 28.575 ( 0.992 0.992 1.579) 2.112 28.580 ( 0.135 0.135 0.708) 0.734 28.650 ( 0.832 0.832 -0.771) 1.406 28.659 ( -1.454 -1.454 1.519) 2.556 28.681 ( -0.146 -0.146 -0.792) 0.819 28.843 ( 0.852 0.852 -1.399) 1.846 28.929 ( -2.529 -2.529 -1.684) 3.953 92.718 ( 0.130 0.130 1.808) 1.817 92.727 ( -0.153 -0.153 2.045) 2.056 92.850 ( 1.678 1.678 4.198) 4.822 92.896 ( 4.678 4.678 -1.324) 6.747 92.945 ( -2.232 -2.232 7.500) 8.137 93.034 ( 0.873 0.873 -1.982) 2.336 93.566 ( 0.525 0.525 -4.981) 5.036 93.798 ( -7.396 -7.396 -5.164) 11.665 ======================= Grid point 66 (19/40) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( -3.480 3.357 1.589) 5.089 0.897 ( 3.480 3.357 1.589) 5.089 1.095 ( -4.613 1.233 2.027) 5.187 1.095 ( 4.613 1.233 2.027) 5.187 1.167 ( -2.417 -2.333 2.583) 4.238 1.167 ( 2.417 -2.333 2.583) 4.238 1.300 ( -2.711 -0.522 1.033) 2.948 1.300 ( 2.711 -0.522 1.033) 2.948 1.369 ( -3.018 -1.116 4.380) 5.435 1.369 ( 3.018 -1.116 4.380) 5.435 1.570 ( -3.742 2.863 -2.661) 5.411 1.570 ( 3.742 2.863 -2.661) 5.411 2.267 ( -2.389 0.512 -1.508) 2.871 2.267 ( 2.389 0.512 -1.508) 2.871 2.444 ( -2.189 -0.646 -1.723) 2.859 2.444 ( 2.189 -0.646 -1.723) 2.859 2.555 ( -2.525 1.155 -2.914) 4.025 2.555 ( 2.525 1.155 -2.914) 4.025 3.392 ( -1.240 -2.491 -2.113) 3.494 3.392 ( 1.240 -2.491 -2.113) 3.494 3.577 ( -1.094 -1.482 -3.556) 4.005 3.577 ( 1.094 -1.482 -3.556) 4.005 3.679 ( -2.804 -1.022 2.532) 3.914 3.679 ( 2.804 -1.022 2.532) 3.914 3.757 ( -0.748 0.381 -0.436) 0.946 3.757 ( 0.748 0.381 -0.436) 0.946 3.938 ( -1.121 0.992 -0.705) 1.655 3.938 ( 1.121 0.992 -0.705) 1.655 5.162 ( -3.269 1.221 2.916) 4.547 5.162 ( 3.269 1.221 2.916) 4.547 5.295 ( -2.774 -2.600 5.416) 6.617 5.295 ( 2.774 -2.600 5.416) 6.617 5.527 ( -3.035 3.106 -3.138) 5.358 5.527 ( 3.035 3.106 -3.138) 5.358 5.721 ( -0.762 -2.553 0.793) 2.780 5.721 ( 0.762 -2.553 0.793) 2.780 5.855 ( -2.443 -2.304 0.169) 3.362 5.855 ( 2.443 -2.304 0.169) 3.362 6.056 ( -0.957 0.174 -2.051) 2.270 6.056 ( 0.957 0.174 -2.051) 2.270 6.244 ( -2.894 -1.030 -0.501) 3.112 6.244 ( 2.894 -1.030 -0.501) 3.112 7.181 ( -2.008 2.609 3.829) 5.050 7.181 ( 2.008 2.609 3.829) 5.050 7.485 ( -7.975 -1.266 2.403) 8.425 7.485 ( 7.975 -1.266 2.403) 8.425 7.770 ( -9.779 8.440 0.422) 12.924 7.770 ( 9.779 8.440 0.422) 12.924 8.121 ( -0.779 -0.244 0.693) 1.071 8.121 ( 0.779 -0.244 0.693) 1.071 8.354 ( -2.954 4.204 -0.702) 5.186 8.354 ( 2.954 4.204 -0.702) 5.186 8.485 ( -1.336 0.553 0.404) 1.501 8.485 ( 1.336 0.553 0.404) 1.501 8.597 ( -5.019 1.581 1.411) 5.447 8.597 ( 5.019 1.581 1.411) 5.447 8.727 ( -7.990 -5.182 -1.203) 9.599 8.727 ( 7.990 -5.182 -1.203) 9.599 8.867 ( -5.512 -11.849 -0.664) 13.086 8.867 ( 5.512 -11.849 -0.664) 13.086 10.731 ( -3.125 4.956 -0.409) 5.874 10.731 ( 3.125 4.956 -0.409) 5.874 10.907 ( -6.323 -1.109 2.408) 6.856 10.907 ( 6.323 -1.109 2.408) 6.856 11.300 ( -2.575 5.673 -2.168) 6.596 11.300 ( 2.575 5.673 -2.168) 6.596 12.082 ( -7.540 -0.377 -0.595) 7.573 12.082 ( 7.540 -0.377 -0.594) 7.573 13.795 ( -1.969 2.148 -0.184) 2.920 13.795 ( 1.969 2.148 -0.184) 2.920 13.827 ( -1.580 -0.099 -0.181) 1.593 13.827 ( 1.580 -0.099 -0.181) 1.593 14.088 ( -0.681 -1.107 0.627) 1.443 14.088 ( 0.681 -1.107 0.627) 1.443 14.900 ( -1.426 -0.340 2.840) 3.196 14.900 ( 1.426 -0.340 2.840) 3.196 14.970 ( -1.888 -2.341 1.753) 3.481 14.970 ( 1.888 -2.341 1.753) 3.481 15.503 ( -2.692 1.377 1.534) 3.391 15.503 ( 2.692 1.377 1.534) 3.391 15.792 ( -6.048 2.613 -2.932) 7.211 15.792 ( 6.048 2.613 -2.932) 7.211 16.064 ( -1.754 -7.231 -4.914) 8.917 16.064 ( 1.754 -7.231 -4.914) 8.917 27.238 ( -0.577 1.127 0.565) 1.386 27.238 ( 0.577 1.127 0.565) 1.386 27.347 ( -0.438 1.570 -0.369) 1.672 27.347 ( 0.438 1.570 -0.369) 1.672 27.550 ( -3.138 -1.271 1.089) 3.556 27.550 ( 3.138 -1.271 1.089) 3.556 27.663 ( -3.235 -1.550 -0.451) 3.616 27.663 ( 3.235 -1.550 -0.451) 3.616 28.562 ( -0.851 1.269 0.949) 1.799 28.562 ( 0.851 1.269 0.949) 1.799 28.618 ( -1.994 -0.563 1.338) 2.466 28.618 ( 1.994 -0.563 1.338) 2.466 28.672 ( -0.794 0.040 -0.663) 1.035 28.672 ( 0.794 0.040 -0.663) 1.035 28.877 ( -2.180 -0.958 -1.639) 2.890 28.877 ( 2.180 -0.958 -1.639) 2.890 92.722 ( -0.242 0.121 2.411) 2.426 92.722 ( 0.242 0.121 2.411) 2.426 92.894 ( -2.311 -0.450 5.638) 6.109 92.894 ( 2.311 -0.450 5.638) 6.109 92.995 ( -3.918 4.633 -1.858) 6.346 92.995 ( 3.918 4.633 -1.858) 6.346 93.645 ( -6.176 -5.064 -5.356) 9.617 93.645 ( 6.176 -5.064 -5.356) 9.617 ======================= Grid point 76 (20/40) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( -0.000 -0.000 0.748) 0.748 0.981 ( 0.000 0.000 0.748) 0.748 1.057 ( 0.000 0.000 3.770) 3.770 1.057 ( 0.000 0.000 3.770) 3.770 1.157 ( 0.000 0.000 2.475) 2.475 1.157 ( 0.000 0.000 2.475) 2.475 1.301 ( 0.000 0.000 0.575) 0.575 1.301 ( 0.000 0.000 0.575) 0.575 1.347 ( 0.000 0.000 5.106) 5.106 1.347 ( 0.000 0.000 5.106) 5.106 1.601 ( 0.000 0.000 -4.096) 4.096 1.601 ( 0.000 0.000 -4.096) 4.096 2.275 ( 0.000 0.000 -0.297) 0.297 2.275 ( 0.000 0.000 -0.297) 0.297 2.436 ( 0.000 0.000 -2.595) 2.595 2.436 ( 0.000 0.000 -2.595) 2.595 2.569 ( 0.000 0.000 -4.032) 4.032 2.569 ( 0.000 0.000 -4.032) 4.032 3.361 ( 0.000 0.000 -1.664) 1.664 3.361 ( 0.000 0.000 -1.664) 1.664 3.558 ( 0.000 0.000 -3.551) 3.551 3.558 ( 0.000 0.000 -3.551) 3.551 3.668 ( 0.000 0.000 4.250) 4.250 3.668 ( 0.000 0.000 4.250) 4.250 3.765 ( 0.000 0.000 -1.997) 1.997 3.765 ( 0.000 0.000 -1.997) 1.997 3.949 ( 0.000 0.000 -0.864) 0.864 3.949 ( 0.000 0.000 -0.864) 0.864 5.199 ( -0.000 -0.000 4.551) 4.551 5.199 ( 0.000 0.000 4.551) 4.551 5.242 ( 0.000 0.000 4.501) 4.501 5.242 ( 0.000 0.000 4.501) 4.501 5.570 ( -0.000 -0.000 -1.153) 1.153 5.570 ( 0.000 0.000 -1.153) 1.153 5.685 ( 0.000 0.000 -1.968) 1.968 5.685 ( 0.000 0.000 -1.968) 1.968 5.826 ( 0.000 0.000 0.779) 0.779 5.826 ( 0.000 0.000 0.779) 0.779 6.060 ( 0.000 0.000 -2.358) 2.358 6.060 ( 0.000 0.000 -2.358) 2.358 6.231 ( 0.000 0.000 -0.258) 0.258 6.231 ( 0.000 0.000 -0.258) 0.258 7.216 ( 0.000 0.000 4.567) 4.567 7.216 ( 0.000 0.000 4.567) 4.567 7.463 ( 0.000 0.000 2.941) 2.941 7.463 ( 0.000 0.000 2.941) 2.941 7.894 ( 0.000 0.000 -5.843) 5.843 7.894 ( 0.000 0.000 -5.843) 5.843 8.104 ( 0.000 0.000 1.295) 1.295 8.104 ( 0.000 0.000 1.295) 1.295 8.454 ( 0.000 0.000 2.326) 2.326 8.454 ( 0.000 0.000 2.326) 2.326 8.508 ( -0.000 -0.000 3.759) 3.759 8.508 ( 0.000 0.000 3.759) 3.759 8.527 ( -0.000 -0.000 -4.072) 4.072 8.527 ( 0.000 0.000 -4.072) 4.072 8.652 ( 0.000 0.000 2.337) 2.337 8.652 ( 0.000 0.000 2.337) 2.337 8.754 ( 0.000 0.000 0.087) 0.087 8.754 ( 0.000 0.000 0.087) 0.087 10.832 ( 0.000 0.000 -0.298) 0.298 10.832 ( 0.000 0.000 -0.298) 0.298 10.846 ( -0.000 -0.000 3.535) 3.535 10.846 ( 0.000 0.000 3.535) 3.535 11.369 ( 0.000 0.000 -4.763) 4.763 11.369 ( 0.000 0.000 -4.763) 4.763 12.077 ( 0.000 0.000 -0.434) 0.434 12.077 ( 0.000 0.000 -0.434) 0.434 13.823 ( 0.000 0.000 -0.299) 0.299 13.823 ( 0.000 0.000 -0.299) 0.299 13.827 ( 0.000 0.000 -0.095) 0.095 13.827 ( 0.000 0.000 -0.095) 0.095 14.072 ( 0.000 0.000 0.857) 0.857 14.072 ( 0.000 0.000 0.857) 0.857 14.897 ( 0.000 0.000 3.060) 3.060 14.897 ( 0.000 0.000 3.060) 3.060 14.942 ( 0.000 0.000 2.254) 2.254 14.942 ( 0.000 0.000 2.254) 2.254 15.513 ( 0.000 0.000 1.848) 1.848 15.513 ( 0.000 0.000 1.848) 1.848 15.835 ( 0.000 0.000 -3.534) 3.534 15.835 ( 0.000 0.000 -3.534) 3.534 15.972 ( 0.000 0.000 -5.342) 5.342 15.972 ( 0.000 0.000 -5.342) 5.342 27.252 ( 0.000 0.000 0.623) 0.623 27.252 ( 0.000 0.000 0.623) 0.623 27.369 ( 0.000 0.000 -0.425) 0.425 27.369 ( 0.000 0.000 -0.425) 0.425 27.530 ( 0.000 0.000 1.193) 1.193 27.530 ( 0.000 0.000 1.193) 1.193 27.645 ( 0.000 0.000 -0.552) 0.552 27.645 ( 0.000 0.000 -0.552) 0.552 28.583 ( 0.000 0.000 0.589) 0.589 28.583 ( 0.000 0.000 0.589) 0.589 28.603 ( 0.000 0.000 1.854) 1.854 28.603 ( 0.000 0.000 1.854) 1.854 28.674 ( 0.000 0.000 -0.821) 0.821 28.674 ( 0.000 0.000 -0.821) 0.821 28.865 ( 0.000 0.000 -1.678) 1.678 28.865 ( 0.000 0.000 -1.678) 1.678 92.724 ( 0.000 0.000 3.391) 3.391 92.724 ( 0.000 0.000 3.391) 3.391 92.889 ( 0.000 0.000 4.840) 4.840 92.889 ( 0.000 0.000 4.840) 4.840 93.054 ( 0.000 0.000 -2.106) 2.106 93.054 ( 0.000 0.000 -2.106) 2.106 93.581 ( 0.000 0.000 -5.424) 5.424 93.581 ( 0.000 0.000 -5.424) 5.424 ======================= Grid point 98 (21/40) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 0.000 0.000 15.332) 15.332 0.593 ( 0.000 0.000 15.332) 15.332 1.030 ( 0.000 0.000 -4.008) 4.008 1.030 ( 0.000 0.000 -4.008) 4.008 1.176 ( 0.000 0.000 24.619) 24.619 1.317 ( 0.000 0.000 1.536) 1.536 1.381 ( 0.000 0.000 -1.804) 1.804 1.399 ( 0.000 0.000 -5.412) 5.412 1.399 ( 0.000 0.000 -5.412) 5.412 1.497 ( 0.000 0.000 2.090) 2.090 1.497 ( 0.000 0.000 2.090) 2.090 1.655 ( 0.000 0.000 -1.894) 1.894 2.285 ( 0.000 0.000 3.374) 3.374 2.285 ( 0.000 0.000 3.374) 3.374 2.338 ( 0.000 0.000 7.173) 7.173 2.507 ( 0.000 0.000 -6.906) 6.906 2.507 ( 0.000 0.000 -6.906) 6.906 2.575 ( 0.000 0.000 -4.482) 4.482 3.323 ( 0.000 0.000 -2.944) 2.944 3.524 ( 0.000 0.000 -12.727) 12.727 3.635 ( 0.000 0.000 3.507) 3.507 3.635 ( 0.000 0.000 3.507) 3.507 3.642 ( 0.000 0.000 0.159) 0.159 3.646 ( 0.000 0.000 -0.024) 0.024 3.873 ( 0.000 0.000 -0.378) 0.378 3.881 ( 0.000 0.000 -1.109) 1.109 3.943 ( 0.000 0.000 -1.249) 1.249 3.943 ( 0.000 0.000 -1.249) 1.249 5.303 ( 0.000 0.000 2.470) 2.470 5.303 ( 0.000 0.000 2.470) 2.470 5.317 ( 0.000 0.000 3.697) 3.697 5.381 ( 0.000 0.000 -0.642) 0.642 5.402 ( 0.000 0.000 -2.577) 2.577 5.402 ( 0.000 0.000 -2.577) 2.577 5.794 ( 0.000 0.000 5.653) 5.653 5.926 ( 0.000 0.000 -0.470) 0.470 5.986 ( 0.000 0.000 2.749) 2.749 5.986 ( 0.000 0.000 2.749) 2.749 6.044 ( 0.000 0.000 0.249) 0.249 6.044 ( 0.000 0.000 0.249) 0.249 6.170 ( 0.000 0.000 6.566) 6.566 6.472 ( 0.000 0.000 -7.118) 7.118 7.064 ( 0.000 0.000 -0.689) 0.689 7.067 ( 0.000 0.000 0.044) 0.044 7.298 ( 0.000 0.000 8.246) 8.246 7.298 ( 0.000 0.000 8.246) 8.246 7.644 ( 0.000 0.000 -7.493) 7.493 7.644 ( 0.000 0.000 -7.493) 7.493 8.103 ( 0.000 0.000 -1.286) 1.286 8.103 ( 0.000 0.000 -1.286) 1.286 8.126 ( 0.000 0.000 1.328) 1.328 8.202 ( 0.000 0.000 -2.236) 2.236 8.414 ( 0.000 0.000 -0.527) 0.527 8.414 ( 0.000 0.000 -0.527) 0.527 8.420 ( 0.000 0.000 1.284) 1.284 8.493 ( 0.000 0.000 -2.699) 2.699 8.812 ( 0.000 0.000 12.894) 12.894 8.967 ( 0.000 0.000 3.671) 3.671 9.336 ( 0.000 0.000 4.230) 4.230 9.880 ( 0.000 0.000 -20.934) 20.934 10.547 ( 0.000 0.000 1.621) 1.621 10.547 ( 0.000 0.000 1.621) 1.621 10.626 ( 0.000 0.000 1.298) 1.298 10.822 ( 0.000 0.000 -6.742) 6.742 10.909 ( 0.000 0.000 -1.746) 1.746 10.909 ( 0.000 0.000 -1.746) 1.746 11.874 ( 0.000 0.000 18.828) 18.828 12.390 ( 0.000 0.000 -8.422) 8.422 13.604 ( 0.000 0.000 2.269) 2.269 13.604 ( 0.000 0.000 2.269) 2.269 13.813 ( 0.000 0.000 -2.398) 2.398 13.813 ( 0.000 0.000 -2.398) 2.398 14.111 ( 0.000 0.000 1.381) 1.381 14.185 ( 0.000 0.000 -2.229) 2.229 14.947 ( 0.000 0.000 1.901) 1.901 15.033 ( 0.000 0.000 -2.103) 2.103 15.253 ( 0.000 0.000 2.606) 2.606 15.253 ( 0.000 0.000 2.606) 2.606 15.390 ( 0.000 0.000 -2.514) 2.514 15.390 ( 0.000 0.000 -2.514) 2.514 15.796 ( 0.000 0.000 4.510) 4.510 15.986 ( 0.000 0.000 -4.704) 4.704 16.350 ( 0.000 0.000 1.515) 1.515 16.420 ( 0.000 0.000 -1.811) 1.811 27.157 ( 0.000 0.000 0.283) 0.283 27.157 ( 0.000 0.000 0.283) 0.283 27.337 ( 0.000 0.000 1.117) 1.117 27.363 ( 0.000 0.000 -0.295) 0.295 27.363 ( 0.000 0.000 -0.295) 0.295 27.383 ( 0.000 0.000 -1.125) 1.125 27.879 ( 0.000 0.000 3.590) 3.590 28.026 ( 0.000 0.000 -3.561) 3.561 28.535 ( 0.000 0.000 1.177) 1.177 28.535 ( 0.000 0.000 1.177) 1.177 28.587 ( 0.000 0.000 -1.029) 1.029 28.587 ( 0.000 0.000 -1.029) 1.029 28.594 ( 0.000 0.000 1.522) 1.522 28.656 ( 0.000 0.000 -1.476) 1.476 28.944 ( 0.000 0.000 2.672) 2.672 29.056 ( 0.000 0.000 -2.800) 2.800 92.718 ( 0.000 0.000 0.372) 0.372 92.746 ( 0.000 0.000 -1.016) 1.016 92.773 ( 0.000 0.000 3.482) 3.482 92.773 ( 0.000 0.000 3.482) 3.482 92.914 ( 0.000 0.000 -3.305) 3.305 92.914 ( 0.000 0.000 -3.305) 3.305 93.946 ( 0.000 0.000 5.162) 5.162 94.147 ( 0.000 0.000 -4.693) 4.693 ======================= Grid point 99 (22/40) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 4.806 0.000 12.886) 13.753 0.727 ( 10.250 0.000 9.530) 13.996 1.036 ( 0.766 0.000 -4.690) 4.753 1.042 ( 1.400 0.000 -2.565) 2.922 1.196 ( 1.348 0.000 19.796) 19.842 1.290 ( -2.157 0.000 2.372) 3.207 1.309 ( -3.579 0.000 -1.416) 3.848 1.398 ( -0.722 0.000 -4.477) 4.535 1.400 ( -1.561 0.000 -3.609) 3.932 1.478 ( -1.289 0.000 2.580) 2.883 1.511 ( 0.643 0.000 1.498) 1.630 1.654 ( -0.122 0.000 -0.473) 0.489 2.236 ( -3.217 0.000 3.063) 4.442 2.296 ( 0.660 0.000 1.978) 2.085 2.361 ( 1.273 0.000 3.602) 3.821 2.461 ( -3.306 0.000 -5.847) 6.717 2.529 ( 1.441 0.000 -4.072) 4.320 2.581 ( 0.130 0.000 -3.365) 3.367 3.322 ( 0.008 0.000 -3.379) 3.379 3.498 ( -2.371 0.000 -11.750) 11.987 3.597 ( -2.096 0.000 0.161) 2.103 3.626 ( -1.505 0.000 0.030) 1.505 3.666 ( 2.561 0.000 2.461) 3.551 3.697 ( 3.468 0.000 2.076) 4.042 3.804 ( -3.646 0.000 0.707) 3.714 3.848 ( -2.437 0.000 -0.328) 2.459 3.940 ( -0.645 0.000 -0.908) 1.113 3.971 ( 0.626 0.000 -1.129) 1.291 5.239 ( -3.632 0.000 0.117) 3.634 5.255 ( -2.629 0.000 2.443) 3.589 5.336 ( -0.505 0.000 0.287) 0.580 5.365 ( -1.577 0.000 -0.570) 1.676 5.411 ( 1.717 0.000 0.616) 1.825 5.459 ( 3.058 0.000 0.396) 3.083 5.798 ( 0.639 0.000 5.258) 5.296 5.909 ( -0.651 0.000 -0.620) 0.899 5.965 ( -1.877 0.000 2.037) 2.770 5.984 ( -0.445 0.000 2.155) 2.200 6.023 ( -1.831 0.000 0.589) 1.924 6.063 ( 0.796 0.000 -0.769) 1.106 6.181 ( 0.951 0.000 5.205) 5.291 6.426 ( -3.870 0.000 -6.566) 7.621 7.069 ( 0.830 0.000 0.207) 0.856 7.088 ( 1.995 0.000 0.053) 1.996 7.312 ( 1.308 0.000 8.267) 8.370 7.372 ( 6.801 0.000 9.659) 11.813 7.638 ( -0.935 0.000 -6.472) 6.540 7.795 ( 10.902 0.000 -10.181) 14.917 8.086 ( 0.563 0.000 -0.320) 0.648 8.114 ( 0.763 0.000 -0.951) 1.219 8.172 ( 1.646 0.000 -1.417) 2.172 8.260 ( 4.023 0.000 1.711) 4.372 8.376 ( -1.413 0.000 -0.430) 1.477 8.427 ( 0.627 0.000 0.009) 0.627 8.443 ( 0.905 0.000 0.681) 1.133 8.514 ( 1.598 0.000 -2.297) 2.798 8.769 ( -3.636 0.000 12.355) 12.879 8.962 ( -0.572 0.000 4.360) 4.397 9.224 ( -8.243 0.000 2.675) 8.666 9.689 ( -15.247 0.000 -20.328) 25.411 10.475 ( -0.828 0.000 -0.426) 0.931 10.563 ( 0.519 0.000 1.554) 1.638 10.603 ( -0.397 0.000 -0.435) 0.589 10.889 ( -0.515 0.000 -0.761) 0.919 11.004 ( 12.298 0.000 -3.574) 12.807 11.138 ( 13.021 0.000 -0.718) 13.041 11.863 ( -0.407 0.000 17.173) 17.178 12.348 ( -3.721 0.000 -8.100) 8.914 13.628 ( 2.059 0.000 1.841) 2.762 13.644 ( 3.458 0.000 2.248) 4.124 13.806 ( -0.606 0.000 -2.306) 2.384 13.826 ( 1.039 0.000 -2.186) 2.420 14.107 ( -0.213 0.000 1.103) 1.124 14.167 ( -1.492 0.000 -1.767) 2.313 14.928 ( -1.350 0.000 2.241) 2.617 15.016 ( -1.241 0.000 -1.519) 1.962 15.199 ( -4.448 0.000 5.184) 6.831 15.282 ( 2.414 0.000 2.536) 3.501 15.329 ( -4.721 0.000 -2.091) 5.163 15.412 ( 1.685 0.000 -2.208) 2.777 15.768 ( -2.796 0.000 4.473) 5.275 15.958 ( -3.358 0.000 -4.750) 5.818 16.272 ( -6.224 0.000 -0.666) 6.259 16.353 ( -2.959 0.000 -1.238) 3.207 27.163 ( 0.590 0.000 0.233) 0.634 27.187 ( 2.356 0.000 0.375) 2.385 27.299 ( -1.885 0.000 -0.174) 1.893 27.355 ( -0.729 0.000 -0.231) 0.765 27.382 ( 1.980 0.000 -0.030) 1.980 27.463 ( 5.351 0.000 -0.719) 5.399 27.844 ( -3.229 0.000 3.149) 4.511 27.955 ( -5.319 0.000 -1.425) 5.507 28.539 ( 0.288 0.000 1.221) 1.254 28.547 ( 0.836 0.000 1.429) 1.656 28.592 ( 0.470 0.000 -1.114) 1.209 28.597 ( 0.326 0.000 1.510) 1.545 28.632 ( 2.916 0.000 -1.966) 3.517 28.660 ( 0.697 0.000 -1.533) 1.684 28.903 ( -3.054 0.000 3.283) 4.484 29.026 ( -2.666 0.000 -2.890) 3.932 92.723 ( 0.123 0.000 -0.254) 0.282 92.730 ( 0.037 0.000 -0.143) 0.148 92.770 ( -0.424 0.000 3.101) 3.130 92.825 ( 4.377 0.000 4.906) 6.575 92.903 ( -1.068 0.000 -3.138) 3.315 93.018 ( 7.246 0.000 -3.788) 8.177 93.790 ( -10.979 0.000 8.000) 13.585 94.065 ( -7.120 0.000 -5.937) 9.270 ======================= Grid point 100 (23/40) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 9.361 0.000 7.213) 11.818 0.936 ( 7.972 0.000 3.259) 8.612 1.063 ( 1.291 0.000 -4.295) 4.485 1.102 ( 3.705 0.000 0.254) 3.714 1.188 ( -2.824 0.000 4.755) 5.530 1.203 ( -4.241 0.000 -0.982) 4.353 1.294 ( 0.755 0.000 3.877) 3.949 1.352 ( -2.487 0.000 -1.008) 2.684 1.376 ( -0.654 0.000 -0.564) 0.863 1.449 ( -2.096 0.000 3.824) 4.361 1.521 ( 1.607 0.000 4.489) 4.767 1.643 ( -1.184 0.000 2.215) 2.511 2.175 ( -1.906 0.000 -0.260) 1.924 2.266 ( -4.052 0.000 -3.413) 5.298 2.390 ( 1.596 0.000 0.577) 1.697 2.422 ( 0.259 0.000 -2.077) 2.093 2.545 ( 0.131 0.000 -0.302) 0.330 2.579 ( -0.397 0.000 -0.878) 0.964 3.328 ( 0.688 0.000 -4.741) 4.791 3.428 ( -3.781 0.000 -9.110) 9.864 3.558 ( -1.176 0.000 -0.895) 1.478 3.588 ( -1.953 0.000 -0.558) 2.031 3.716 ( 1.197 0.000 1.900) 2.245 3.763 ( 0.619 0.000 2.104) 2.193 3.788 ( 3.497 0.000 -0.512) 3.534 3.802 ( -0.366 0.000 0.907) 0.978 3.908 ( -2.256 0.000 0.647) 2.347 3.954 ( -2.135 0.000 -1.018) 2.366 5.182 ( -1.415 0.000 -0.020) 1.415 5.207 ( -1.820 0.000 0.350) 1.853 5.308 ( -1.422 0.000 -2.609) 2.972 5.318 ( -2.188 0.000 -0.886) 2.361 5.460 ( 2.149 0.000 3.632) 4.220 5.502 ( 0.750 0.000 2.913) 3.008 5.826 ( 1.891 0.000 4.373) 4.764 5.905 ( -0.009 0.000 -0.204) 0.204 5.921 ( -1.621 0.000 0.444) 1.681 5.945 ( -3.013 0.000 2.250) 3.761 6.007 ( 0.844 0.000 -0.615) 1.044 6.064 ( -0.699 0.000 -2.149) 2.260 6.206 ( 1.371 0.000 1.984) 2.412 6.330 ( -4.511 0.000 -4.591) 6.436 7.101 ( 1.860 0.000 1.548) 2.420 7.133 ( 1.414 0.000 0.853) 1.651 7.363 ( 3.799 0.000 6.342) 7.392 7.567 ( 5.105 0.000 6.708) 8.430 7.600 ( 2.922 0.000 2.698) 3.978 7.987 ( 4.122 0.000 -1.834) 4.512 8.109 ( -1.616 0.000 3.591) 3.937 8.115 ( 1.150 0.000 -0.075) 1.153 8.225 ( 3.023 0.000 -4.152) 5.136 8.260 ( -1.506 0.000 5.128) 5.345 8.388 ( 1.257 0.000 -0.931) 1.564 8.440 ( 0.460 0.000 -0.189) 0.497 8.457 ( 0.565 0.000 0.115) 0.577 8.544 ( 0.785 0.000 -1.303) 1.522 8.709 ( -0.375 0.000 2.286) 2.317 8.968 ( 2.698 0.000 2.037) 3.380 9.044 ( -9.015 0.000 -1.263) 9.103 9.340 ( -14.988 0.000 -17.905) 23.350 10.523 ( 4.066 0.000 -2.343) 4.693 10.574 ( 0.933 0.000 -0.956) 1.336 10.637 ( 2.497 0.000 -0.403) 2.529 10.835 ( -4.198 0.000 -1.098) 4.340 11.240 ( 8.608 0.000 4.262) 9.606 11.353 ( 5.541 0.000 4.762) 7.306 11.903 ( 5.196 0.000 8.895) 10.301 12.237 ( -6.585 0.000 -6.443) 9.213 13.683 ( 2.774 0.000 0.739) 2.871 13.729 ( 3.266 0.000 1.590) 3.633 13.795 ( 0.080 0.000 -1.515) 1.517 13.846 ( 0.493 0.000 -1.349) 1.436 14.105 ( 0.002 0.000 0.211) 0.211 14.133 ( -1.358 0.000 -0.465) 1.435 14.915 ( 0.648 0.000 1.606) 1.732 14.993 ( -0.793 0.000 0.286) 0.842 15.099 ( -3.984 0.000 4.965) 6.366 15.198 ( -6.729 0.000 -0.579) 6.754 15.351 ( 3.334 0.000 1.785) 3.781 15.440 ( 0.340 0.000 -1.281) 1.326 15.701 ( -2.143 0.000 2.693) 3.442 15.835 ( -6.929 0.000 -3.556) 7.788 16.200 ( 0.023 0.000 -3.931) 3.931 16.301 ( -2.416 0.000 -2.860) 3.743 27.181 ( 1.099 0.000 0.175) 1.113 27.228 ( 0.492 0.000 1.103) 1.208 27.272 ( 0.051 0.000 -1.077) 1.078 27.332 ( -1.360 0.000 -0.119) 1.366 27.460 ( 5.266 0.000 0.457) 5.285 27.587 ( 5.947 0.000 -0.750) 5.994 27.742 ( -6.081 0.000 2.077) 6.426 27.835 ( -5.563 0.000 -0.343) 5.574 28.546 ( 0.365 0.000 1.372) 1.420 28.558 ( 0.074 0.000 1.531) 1.533 28.604 ( 0.655 0.000 -0.892) 1.106 28.614 ( 0.917 0.000 0.808) 1.222 28.659 ( 0.911 0.000 -0.586) 1.083 28.706 ( 1.702 0.000 -0.879) 1.915 28.846 ( -1.322 0.000 1.608) 2.082 28.953 ( -3.871 0.000 -2.864) 4.815 92.721 ( 0.243 0.000 0.603) 0.650 92.752 ( -0.308 0.000 1.559) 1.589 92.764 ( 1.586 0.000 -0.159) 1.594 92.868 ( -2.076 0.000 -2.746) 3.442 92.943 ( 6.188 0.000 7.615) 9.812 93.133 ( 1.664 0.000 2.524) 3.023 93.617 ( -2.798 0.000 1.293) 3.082 93.876 ( -9.649 0.000 -7.780) 12.395 ======================= Grid point 101 (24/40) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( -6.699 0.000 2.059) 7.009 0.993 ( 6.699 0.000 2.059) 7.009 1.094 ( -4.520 0.000 1.665) 4.817 1.094 ( 4.520 0.000 1.665) 4.817 1.151 ( -0.872 0.000 -2.046) 2.224 1.151 ( 0.872 0.000 -2.046) 2.224 1.321 ( -1.599 0.000 0.582) 1.701 1.321 ( 1.599 0.000 0.582) 1.701 1.382 ( -2.473 0.000 2.124) 3.260 1.382 ( 2.473 0.000 2.124) 3.260 1.593 ( -3.576 0.000 5.943) 6.936 1.593 ( 3.576 0.000 5.943) 6.936 2.179 ( -2.623 0.000 -3.549) 4.413 2.179 ( 2.623 0.000 -3.549) 4.413 2.422 ( -0.954 0.000 -1.738) 1.983 2.422 ( 0.954 0.000 -1.738) 1.983 2.558 ( -1.239 0.000 1.273) 1.777 2.558 ( 1.239 0.000 1.273) 1.777 3.358 ( -2.316 0.000 -6.544) 6.941 3.358 ( 2.316 0.000 -6.544) 6.941 3.554 ( -0.840 0.000 -0.964) 1.278 3.554 ( 0.840 0.000 -0.964) 1.278 3.739 ( -1.402 0.000 1.596) 2.124 3.739 ( 1.402 0.000 1.596) 2.124 3.846 ( -2.869 0.000 1.321) 3.159 3.846 ( 2.869 0.000 1.321) 3.159 3.885 ( -3.885 0.000 -0.720) 3.951 3.885 ( 3.885 0.000 -0.720) 3.951 5.177 ( -0.816 0.000 -0.016) 0.817 5.177 ( 0.816 0.000 -0.016) 0.817 5.291 ( -0.110 0.000 -2.648) 2.651 5.291 ( 0.110 0.000 -2.648) 2.651 5.495 ( -1.148 0.000 4.239) 4.392 5.495 ( 1.148 0.000 4.239) 4.392 5.878 ( -2.829 0.000 3.005) 4.127 5.878 ( 2.829 0.000 3.005) 4.127 5.905 ( -0.275 0.000 0.673) 0.727 5.905 ( 0.275 0.000 0.673) 0.727 6.038 ( -1.599 0.000 -2.666) 3.109 6.038 ( 1.599 0.000 -2.666) 3.109 6.249 ( -2.863 0.000 -1.525) 3.244 6.249 ( 2.863 0.000 -1.525) 3.244 7.135 ( -1.018 0.000 1.998) 2.242 7.135 ( 1.018 0.000 1.998) 2.242 7.473 ( -5.826 0.000 1.699) 6.069 7.473 ( 5.826 0.000 1.699) 6.069 7.856 ( -12.307 0.000 13.461) 18.239 7.856 ( 12.307 0.000 13.461) 18.239 8.118 ( -1.083 0.000 1.053) 1.510 8.118 ( 1.083 0.000 1.053) 1.510 8.256 ( -0.958 0.000 -0.148) 0.970 8.256 ( 0.958 0.000 -0.148) 0.970 8.433 ( -1.375 0.000 -0.622) 1.509 8.433 ( 1.375 0.000 -0.622) 1.510 8.499 ( -3.884 0.000 -1.111) 4.040 8.499 ( 3.884 0.000 -1.111) 4.040 8.821 ( -10.067 0.000 -6.124) 11.783 8.821 ( 10.067 0.000 -6.124) 11.783 9.093 ( -8.377 0.000 -7.103) 10.982 9.093 ( 8.377 0.000 -7.103) 10.982 10.583 ( -0.769 0.000 -2.284) 2.410 10.583 ( 0.769 0.000 -2.284) 2.410 10.723 ( -5.488 0.000 -0.958) 5.571 10.723 ( 5.488 0.000 -0.958) 5.571 11.369 ( -3.209 0.000 8.707) 9.279 11.369 ( 3.209 0.000 8.707) 9.279 12.068 ( -8.710 0.000 -1.558) 8.848 12.068 ( 8.710 0.000 -1.558) 8.848 13.735 ( -1.748 0.000 -0.326) 1.779 13.735 ( 1.748 0.000 -0.326) 1.779 13.832 ( -1.945 0.000 0.081) 1.946 13.832 ( 1.945 0.000 0.081) 1.946 14.111 ( -0.704 0.000 0.003) 0.704 14.111 ( 0.704 0.000 0.003) 0.704 14.959 ( -2.735 0.000 1.300) 3.028 14.959 ( 2.735 0.000 1.300) 3.028 15.078 ( -3.046 0.000 1.647) 3.463 15.078 ( 3.046 0.000 1.647) 3.463 15.415 ( -2.396 0.000 0.653) 2.483 15.415 ( 2.396 0.000 0.653) 2.483 15.714 ( -3.496 0.000 -1.020) 3.641 15.714 ( 3.496 0.000 -1.020) 3.641 16.241 ( -2.914 0.000 -4.142) 5.064 16.241 ( 2.914 0.000 -4.142) 5.064 27.209 ( -1.386 0.000 0.331) 1.425 27.209 ( 1.386 0.000 0.331) 1.425 27.299 ( -1.653 0.000 -0.246) 1.671 27.299 ( 1.653 0.000 -0.246) 1.671 27.596 ( -6.937 0.000 1.041) 7.015 27.596 ( 6.937 0.000 1.041) 7.015 27.715 ( -5.730 0.000 -0.412) 5.744 27.715 ( 5.730 0.000 -0.412) 5.744 28.554 ( -0.328 0.000 1.476) 1.512 28.554 ( 0.328 0.000 1.476) 1.512 28.617 ( -0.437 0.000 -0.746) 0.865 28.617 ( 0.437 0.000 -0.746) 0.865 28.695 ( -2.003 0.000 1.469) 2.484 28.695 ( 2.003 0.000 1.469) 2.484 28.872 ( -3.178 0.000 -2.094) 3.805 28.872 ( 3.178 0.000 -2.094) 3.805 92.734 ( -0.838 0.000 1.566) 1.776 92.734 ( 0.838 0.000 1.566) 1.776 92.815 ( -2.620 0.000 -1.984) 3.287 92.815 ( 2.620 0.000 -1.984) 3.287 93.076 ( -5.561 0.000 8.813) 10.421 93.076 ( 5.561 0.000 8.813) 10.421 93.683 ( -7.365 0.000 -7.215) 10.310 93.683 ( 7.365 0.000 -7.215) 10.310 ======================= Grid point 106 (25/40) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 4.025 4.025 9.506) 11.080 0.754 ( 4.513 4.513 5.286) 8.287 1.035 ( 0.156 0.156 -3.036) 3.044 1.069 ( 2.579 2.579 -1.267) 3.861 1.211 ( 0.737 0.737 14.162) 14.201 1.263 ( -2.416 -2.416 0.799) 3.509 1.292 ( 0.574 0.574 5.348) 5.409 1.377 ( -2.053 -2.053 -2.509) 3.837 1.415 ( 0.154 0.154 -4.600) 4.605 1.476 ( -1.074 -1.074 0.393) 1.569 1.517 ( 0.884 0.884 1.935) 2.303 1.642 ( -0.996 -0.996 0.824) 1.632 2.220 ( -1.703 -1.703 2.584) 3.532 2.289 ( -0.074 -0.074 0.214) 0.238 2.369 ( 0.545 0.545 1.708) 1.874 2.451 ( -1.483 -1.483 -4.739) 5.182 2.522 ( 0.130 0.130 -2.069) 2.077 2.580 ( -0.313 -0.313 -2.993) 3.026 3.322 ( 0.021 0.021 -3.690) 3.690 3.478 ( -1.947 -1.947 -10.807) 11.153 3.591 ( -1.241 -1.241 -0.812) 1.934 3.598 ( -1.725 -1.725 -0.666) 2.529 3.679 ( 1.635 1.635 3.404) 4.115 3.742 ( 3.088 3.088 1.281) 4.550 3.774 ( -2.431 -2.431 1.314) 3.681 3.810 ( -2.168 -2.168 -1.011) 3.229 3.944 ( -0.358 -0.358 -0.567) 0.760 3.946 ( -1.603 -1.603 -0.061) 2.268 5.202 ( -2.547 -2.547 1.323) 3.838 5.254 ( 0.169 0.169 -0.692) 0.732 5.346 ( 0.195 0.195 2.184) 2.201 5.353 ( -0.831 -0.831 0.784) 1.413 5.450 ( 0.827 0.827 1.613) 1.993 5.454 ( 1.591 1.591 -1.339) 2.618 5.800 ( 0.226 0.226 4.997) 5.007 5.880 ( -2.183 -2.183 0.112) 3.089 5.941 ( -2.077 -2.077 1.401) 3.254 5.977 ( -0.191 -0.191 0.042) 0.273 6.013 ( -1.458 -1.458 1.323) 2.450 6.062 ( -0.107 -0.107 -1.352) 1.360 6.188 ( 0.583 0.583 4.177) 4.257 6.389 ( -3.081 -3.081 -5.830) 7.278 7.092 ( 1.708 1.708 0.965) 2.601 7.114 ( 2.725 2.725 -0.060) 3.855 7.312 ( 0.472 0.472 8.567) 8.593 7.439 ( 5.736 5.736 10.350) 13.151 7.679 ( 1.447 1.447 -8.377) 8.624 7.845 ( 4.705 4.705 -7.913) 10.339 8.089 ( 1.005 1.005 -0.050) 1.422 8.129 ( 1.296 1.296 -1.380) 2.294 8.223 ( 1.854 1.854 1.326) 2.938 8.234 ( -0.410 -0.410 0.268) 0.639 8.399 ( -0.096 -0.096 -0.149) 0.201 8.408 ( 0.955 0.955 -0.618) 1.486 8.483 ( 2.306 2.306 1.239) 3.489 8.528 ( 1.347 1.347 -1.529) 2.443 8.736 ( -2.498 -2.498 11.583) 12.110 8.946 ( -1.494 -1.494 4.201) 4.702 9.154 ( -5.539 -5.539 1.596) 7.994 9.529 ( -12.988 -12.988 -19.212) 26.579 10.507 ( 1.092 1.092 -0.942) 1.809 10.507 ( 1.901 1.901 -1.159) 2.928 10.724 ( 3.370 3.370 4.146) 6.316 10.914 ( 4.154 4.154 -4.316) 7.289 11.129 ( 4.718 4.718 -0.173) 6.674 11.149 ( 5.094 5.094 -1.081) 7.284 11.864 ( 0.616 0.616 15.204) 15.229 12.314 ( -3.122 -3.122 -7.820) 8.981 13.646 ( 1.640 1.640 2.047) 3.094 13.668 ( 2.214 2.214 1.311) 3.394 13.822 ( 0.587 0.587 -1.928) 2.099 13.828 ( 0.664 0.664 -1.951) 2.166 14.103 ( -0.225 -0.225 0.982) 1.032 14.152 ( -1.152 -1.152 -1.442) 2.176 14.919 ( -0.590 -0.590 2.740) 2.864 15.006 ( -0.806 -0.806 -1.320) 1.744 15.138 ( -3.670 -3.670 5.640) 7.665 15.259 ( -4.331 -4.331 -1.414) 6.287 15.344 ( 2.614 2.614 2.407) 4.411 15.452 ( 2.986 2.986 -2.512) 4.913 15.747 ( -2.260 -2.260 4.464) 5.490 15.943 ( -2.164 -2.164 -4.955) 5.824 16.226 ( -5.002 -5.002 -0.875) 7.128 16.248 ( -5.515 -5.515 -2.510) 8.193 27.187 ( 1.188 1.188 0.448) 1.738 27.192 ( 1.285 1.285 0.176) 1.826 27.297 ( -0.414 -0.414 0.567) 0.816 27.328 ( -0.509 -0.509 -1.053) 1.275 27.442 ( 2.236 2.236 0.577) 3.214 27.477 ( 2.756 2.756 -1.254) 4.094 27.813 ( -2.867 -2.867 2.888) 4.978 27.905 ( -4.115 -4.115 -0.831) 5.878 28.541 ( 0.289 0.289 1.213) 1.280 28.562 ( 1.026 1.026 1.547) 2.121 28.596 ( 0.067 0.067 1.433) 1.437 28.601 ( 0.642 0.642 -0.824) 1.226 28.657 ( 1.937 1.937 -2.165) 3.491 28.659 ( 0.120 0.120 -1.467) 1.477 28.875 ( -2.198 -2.198 3.162) 4.434 28.999 ( -2.372 -2.372 -2.935) 4.458 92.723 ( -0.086 -0.086 0.090) 0.151 92.740 ( 1.404 1.404 -0.598) 2.074 92.784 ( 0.351 0.351 3.850) 3.881 92.845 ( 2.688 2.688 4.977) 6.262 92.940 ( 1.048 1.048 -3.199) 3.526 93.048 ( 3.612 3.612 -2.988) 5.917 93.682 ( -7.927 -7.927 7.876) 13.701 93.990 ( -6.547 -6.547 -6.846) 11.515 ======================= Grid point 107 (26/40) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 5.422 0.727 3.574) 6.535 0.894 ( 6.187 -2.612 0.747) 6.757 1.055 ( 0.830 0.483 1.565) 1.836 1.133 ( 2.184 2.799 2.111) 4.131 1.186 ( -1.498 1.590 2.245) 3.133 1.245 ( 0.009 0.868 1.998) 2.179 1.318 ( 1.427 1.633 2.411) 3.243 1.340 ( -0.808 -2.317 1.064) 2.675 1.386 ( -2.804 2.093 -2.208) 4.137 1.449 ( -1.289 -0.803 0.711) 1.677 1.528 ( 0.845 0.968 4.287) 4.475 1.619 ( -1.227 -2.183 2.743) 3.715 2.182 ( -1.130 0.582 -0.245) 1.295 2.265 ( -2.975 -0.125 -3.235) 4.397 2.386 ( 1.385 -0.161 -0.356) 1.439 2.433 ( 0.243 0.668 -2.050) 2.170 2.523 ( -0.204 -1.774 -0.054) 1.786 2.566 ( -1.030 -1.183 -1.563) 2.214 3.325 ( 0.451 -0.258 -4.496) 4.526 3.416 ( -3.456 -1.124 -8.169) 8.941 3.551 ( -1.342 -0.801 -1.548) 2.200 3.568 ( -1.483 -1.813 -1.221) 2.642 3.721 ( 0.484 0.616 2.072) 2.216 3.732 ( 0.012 -1.839 2.162) 2.839 3.768 ( 0.005 -1.894 0.663) 2.007 3.828 ( 3.451 2.261 -0.753) 4.194 3.891 ( -2.868 -1.793 1.514) 3.706 3.936 ( -1.026 -0.858 -0.934) 1.631 5.166 ( -0.394 -0.559 1.882) 2.003 5.246 ( -2.069 3.187 0.917) 3.908 5.303 ( -0.101 1.179 -2.565) 2.825 5.384 ( -0.972 2.317 0.866) 2.658 5.431 ( 1.272 -0.963 1.903) 2.483 5.504 ( 0.661 -0.170 2.268) 2.368 5.806 ( 0.334 -1.948 3.176) 3.741 5.842 ( -0.892 -4.678 1.010) 4.868 5.897 ( -1.509 -1.658 0.461) 2.289 5.955 ( -2.350 -0.033 0.878) 2.509 5.993 ( 0.610 -1.233 -1.325) 1.910 6.052 ( -0.970 -0.963 -2.296) 2.672 6.205 ( 1.155 -0.002 1.745) 2.093 6.313 ( -3.640 -1.472 -3.842) 5.493 7.135 ( 2.154 2.845 2.228) 4.206 7.177 ( 1.787 4.237 0.743) 4.658 7.356 ( 4.418 -0.734 6.793) 8.136 7.601 ( 6.646 2.927 8.348) 11.065 7.649 ( -1.787 4.363 -2.038) 5.137 7.936 ( 1.100 -5.383 0.998) 5.584 8.118 ( 1.046 1.196 1.356) 2.089 8.142 ( -0.618 0.904 2.262) 2.513 8.237 ( 1.542 1.690 -2.148) 3.138 8.258 ( 1.590 1.084 -0.843) 2.101 8.398 ( 1.039 0.874 -1.334) 1.904 8.447 ( 1.855 0.874 -1.076) 2.316 8.503 ( -0.336 3.046 1.532) 3.426 8.573 ( 2.088 2.052 -0.355) 2.949 8.699 ( -0.634 -0.567 3.333) 3.440 8.920 ( 0.367 -4.113 3.320) 5.298 9.013 ( -7.734 -2.824 -1.480) 8.366 9.227 ( -12.874 -9.638 -15.030) 22.012 10.556 ( 3.422 2.521 -1.126) 4.396 10.586 ( 3.841 3.355 -2.441) 5.654 10.750 ( 0.905 7.466 2.074) 7.802 10.941 ( -3.486 8.276 -2.414) 9.299 11.216 ( 6.341 -2.006 2.587) 7.136 11.307 ( 4.755 -3.860 3.589) 7.099 11.920 ( 5.113 1.646 7.669) 9.363 12.217 ( -5.841 -1.844 -6.063) 8.619 13.696 ( 2.772 1.318 0.984) 3.224 13.731 ( 3.056 0.593 0.601) 3.170 13.816 ( -0.539 1.435 -1.031) 1.847 13.848 ( 0.243 -0.034 -1.181) 1.206 14.102 ( 0.155 -0.213 0.486) 0.553 14.128 ( -0.957 -0.503 -0.402) 1.154 14.918 ( 0.795 0.322 2.369) 2.519 14.987 ( -0.912 -0.498 0.426) 1.123 15.068 ( -2.530 -2.157 4.357) 5.480 15.148 ( -5.391 -3.816 0.114) 6.606 15.404 ( 2.740 3.845 2.046) 5.146 15.500 ( 0.467 4.799 -1.994) 5.218 15.684 ( -2.019 -1.630 2.992) 3.961 15.843 ( -6.468 0.283 -4.123) 7.676 16.124 ( -1.355 -6.138 -4.057) 7.481 16.192 ( -1.926 -8.733 -3.465) 9.591 27.202 ( 0.809 1.686 0.286) 1.892 27.230 ( 0.816 0.278 0.807) 1.181 27.287 ( 0.213 1.344 -0.539) 1.463 27.329 ( -0.177 -0.214 -0.306) 0.413 27.485 ( 3.346 2.043 0.584) 3.964 27.577 ( 5.337 -0.671 -0.871) 5.449 27.722 ( -5.465 -1.873 2.119) 6.153 27.803 ( -4.991 -2.794 -0.497) 5.741 28.550 ( 0.525 0.457 1.351) 1.520 28.573 ( -0.198 1.217 1.597) 2.018 28.605 ( 0.852 0.085 -0.102) 0.862 28.621 ( 0.959 0.538 0.346) 1.153 28.659 ( 0.409 0.144 -0.806) 0.916 28.701 ( 1.171 -0.414 -0.483) 1.333 28.834 ( -0.825 -0.993 1.046) 1.661 28.933 ( -3.488 -1.700 -2.868) 4.825 92.729 ( 0.632 0.735 1.042) 1.423 92.772 ( -0.908 1.628 3.202) 3.704 92.788 ( 2.745 2.302 -1.317) 3.817 92.915 ( -1.291 3.104 -2.367) 4.112 92.945 ( 4.535 0.744 6.522) 7.979 93.122 ( 0.947 -0.987 3.339) 3.609 93.555 ( -1.697 -4.917 0.334) 5.212 93.813 ( -9.093 -5.445 -8.161) 13.377 ======================= Grid point 108 (27/40) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( -4.526 -3.454 1.235) 5.826 0.927 ( 4.526 -3.454 1.235) 5.826 1.088 ( -4.548 2.217 2.279) 5.550 1.088 ( 4.548 2.217 2.279) 5.550 1.232 ( -3.855 1.973 0.949) 4.433 1.232 ( 3.855 1.973 0.949) 4.433 1.323 ( -1.812 0.572 -0.422) 1.947 1.323 ( 1.812 0.572 -0.422) 1.947 1.390 ( -3.695 0.806 0.605) 3.830 1.390 ( 3.695 0.806 0.605) 3.830 1.578 ( -2.707 -1.302 5.200) 6.005 1.578 ( 2.707 -1.302 5.200) 6.005 2.194 ( -2.461 1.313 -3.040) 4.125 2.194 ( 2.461 1.313 -3.040) 4.125 2.423 ( -1.559 0.017 -1.750) 2.344 2.423 ( 1.559 0.017 -1.750) 2.344 2.536 ( -1.508 -1.868 0.239) 2.412 2.536 ( 1.508 -1.868 0.239) 2.412 3.351 ( -2.173 -0.674 -5.776) 6.208 3.351 ( 2.173 -0.674 -5.776) 6.208 3.543 ( -0.577 -1.205 -1.673) 2.141 3.543 ( 0.577 -1.205 -1.673) 2.141 3.722 ( -0.576 -1.068 1.265) 1.753 3.722 ( 0.576 -1.068 1.265) 1.753 3.820 ( -3.323 -1.648 2.402) 4.419 3.820 ( 3.323 -1.648 2.402) 4.419 3.898 ( -2.544 0.851 -1.223) 2.948 3.898 ( 2.544 0.851 -1.223) 2.948 5.188 ( -2.297 1.318 2.071) 3.362 5.188 ( 2.297 1.318 2.071) 3.362 5.336 ( -2.403 3.522 -3.132) 5.290 5.336 ( 2.403 3.522 -3.132) 5.290 5.481 ( -2.275 -1.222 4.092) 4.838 5.481 ( 2.275 -1.222 4.092) 4.838 5.823 ( -1.148 -4.411 1.367) 4.759 5.823 ( 1.148 -4.411 1.367) 4.759 5.902 ( -1.968 -0.688 1.131) 2.372 5.902 ( 1.968 -0.688 1.131) 2.372 6.021 ( -1.650 -1.209 -2.758) 3.433 6.021 ( 1.650 -1.209 -2.758) 3.433 6.244 ( -2.555 -0.405 -1.146) 2.829 6.244 ( 2.555 -0.405 -1.146) 2.829 7.176 ( -1.389 3.616 2.628) 4.681 7.176 ( 1.389 3.616 2.628) 4.681 7.495 ( -7.461 1.709 0.960) 7.715 7.495 ( 7.461 1.709 0.960) 7.715 7.830 ( -9.348 -2.176 10.861) 14.494 7.830 ( 9.348 -2.176 10.861) 14.494 8.133 ( -0.552 1.051 1.655) 2.037 8.133 ( 0.552 1.051 1.655) 2.037 8.270 ( -1.322 1.419 -1.424) 2.406 8.270 ( 1.322 1.419 -1.424) 2.406 8.448 ( -2.246 1.376 -1.252) 2.917 8.448 ( 2.246 1.376 -1.252) 2.917 8.541 ( -4.181 3.322 -0.387) 5.354 8.541 ( 4.181 3.322 -0.387) 5.354 8.787 ( -9.199 -2.909 -4.516) 10.653 8.787 ( 9.199 -2.909 -4.516) 10.653 9.024 ( -6.649 -6.089 -4.023) 9.873 9.024 ( 6.649 -6.089 -4.023) 9.873 10.616 ( -1.435 3.459 -1.233) 3.943 10.616 ( 1.435 3.459 -1.233) 3.943 10.824 ( -5.840 7.688 -1.283) 9.740 10.824 ( 5.840 7.688 -1.283) 9.740 11.325 ( -2.736 -3.677 5.891) 7.464 11.325 ( 2.736 -3.677 5.891) 7.464 12.068 ( -7.633 -0.030 -1.276) 7.739 12.068 ( 7.633 -0.030 -1.276) 7.739 13.750 ( -1.691 1.428 -0.249) 2.227 13.750 ( 1.691 1.428 -0.249) 2.227 13.829 ( -1.712 -0.285 -0.040) 1.736 13.829 ( 1.712 -0.285 -0.040) 1.736 14.111 ( -0.673 -0.139 0.196) 0.715 14.111 ( 0.673 -0.139 0.196) 0.715 14.956 ( -2.182 -0.190 1.738) 2.796 14.956 ( 2.182 -0.190 1.738) 2.796 15.057 ( -2.173 -1.723 2.121) 3.491 15.057 ( 2.173 -1.723 2.121) 3.491 15.463 ( -2.794 3.802 0.779) 4.782 15.463 ( 2.794 3.802 0.779) 4.782 15.716 ( -4.491 0.097 -1.715) 4.808 15.716 ( 4.491 0.097 -1.715) 4.808 16.146 ( -2.240 -7.998 -4.481) 9.438 16.146 ( 2.240 -7.998 -4.481) 9.438 27.222 ( -0.966 1.158 0.467) 1.578 27.222 ( 0.966 1.158 0.467) 1.578 27.310 ( -1.367 0.983 -0.345) 1.719 27.310 ( 1.367 0.983 -0.345) 1.719 27.592 ( -6.028 -0.413 1.185) 6.158 27.592 ( 6.028 -0.413 1.185) 6.158 27.693 ( -5.242 -1.834 -0.559) 5.582 27.693 ( 5.242 -1.834 -0.559) 5.582 28.563 ( -0.589 0.779 1.486) 1.778 28.563 ( 0.589 0.779 1.486) 1.778 28.623 ( -0.633 0.505 -0.735) 1.094 28.623 ( 0.633 0.505 -0.735) 1.094 28.688 ( -1.784 -0.622 1.507) 2.417 28.688 ( 1.784 -0.622 1.507) 2.417 28.861 ( -2.889 -0.992 -2.188) 3.757 28.861 ( 2.889 -0.992 -2.188) 3.757 92.748 ( -1.114 1.334 2.261) 2.852 92.748 ( 1.114 1.334 2.261) 2.852 92.856 ( -3.264 3.432 -2.442) 5.329 92.856 ( 3.264 3.432 -2.442) 5.329 93.063 ( -5.213 -1.149 8.685) 10.194 93.063 ( 5.213 -1.149 8.685) 10.194 93.629 ( -7.220 -4.631 -7.454) 11.364 93.629 ( 7.220 -4.631 -7.454) 11.364 ======================= Grid point 114 (28/40) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 3.245 3.245 1.684) 4.888 0.899 ( 3.186 3.186 -1.088) 4.635 1.101 ( 2.416 2.416 5.916) 6.832 1.184 ( 1.376 1.376 3.930) 4.385 1.227 ( 0.226 0.226 4.410) 4.422 1.232 ( -0.380 -0.380 1.454) 1.550 1.288 ( -0.900 -0.900 0.588) 1.402 1.361 ( 1.588 1.588 -1.122) 2.510 1.383 ( -2.936 -2.936 0.338) 4.166 1.454 ( 1.860 1.860 -3.261) 4.190 1.548 ( -0.026 -0.026 1.235) 1.235 1.556 ( -2.868 -2.868 4.907) 6.366 2.199 ( 1.123 1.123 -0.608) 1.701 2.260 ( -0.551 -0.551 -3.137) 3.232 2.385 ( 0.341 0.341 -0.631) 0.794 2.452 ( 1.025 1.025 -3.334) 3.636 2.477 ( -2.165 -2.165 0.040) 3.063 2.534 ( -1.676 -1.676 -2.674) 3.573 3.319 ( -0.152 -0.152 -3.953) 3.959 3.377 ( -2.406 -2.406 -5.781) 6.708 3.522 ( -1.680 -1.680 -2.091) 3.166 3.522 ( -1.768 -1.768 -2.972) 3.884 3.709 ( -0.082 -0.082 2.154) 2.157 3.735 ( -0.264 -0.264 0.054) 0.378 3.750 ( 1.062 1.062 3.455) 3.768 3.840 ( -2.471 -2.471 3.118) 4.684 3.878 ( 2.144 2.144 -1.775) 3.514 3.927 ( -0.284 -0.284 -1.531) 1.583 5.176 ( 1.675 1.675 3.863) 4.531 5.323 ( -0.563 -0.563 4.426) 4.497 5.329 ( 1.600 1.600 2.354) 3.265 5.367 ( 2.383 2.383 -2.365) 4.117 5.451 ( -0.957 -0.957 4.247) 4.457 5.510 ( 0.864 0.864 -2.754) 3.013 5.727 ( -4.145 -4.145 -1.219) 5.988 5.761 ( -2.553 -2.553 0.661) 3.670 5.868 ( -0.785 -0.785 2.151) 2.421 5.923 ( -2.440 -2.440 1.393) 3.721 5.984 ( 0.414 0.414 -3.037) 3.093 6.028 ( -1.159 -1.159 -3.146) 3.548 6.209 ( 0.541 0.541 0.996) 1.256 6.274 ( -1.984 -1.984 -2.279) 3.615 7.205 ( 3.416 3.416 4.077) 6.321 7.311 ( 6.095 6.095 -1.309) 8.718 7.333 ( 0.453 0.453 9.015) 9.038 7.683 ( 3.818 3.818 3.260) 6.308 7.749 ( 1.607 1.607 -5.445) 5.900 7.766 ( -6.960 -6.960 5.573) 11.311 8.141 ( 0.679 0.679 1.203) 1.539 8.146 ( 0.125 0.125 3.367) 3.372 8.288 ( 2.106 2.106 -0.841) 3.095 8.324 ( 3.802 3.802 -7.173) 8.964 8.418 ( 1.466 1.466 1.143) 2.367 8.488 ( 2.852 2.852 -1.890) 4.454 8.554 ( 0.767 0.767 3.922) 4.069 8.587 ( 0.803 0.803 1.554) 1.925 8.719 ( 1.042 1.042 0.776) 1.665 8.808 ( -4.562 -4.562 3.565) 7.371 8.935 ( -4.943 -4.943 0.348) 6.998 8.979 ( -11.364 -11.364 -9.816) 18.832 10.636 ( 4.652 4.652 -0.056) 6.580 10.691 ( 5.105 5.105 -2.814) 7.749 10.872 ( 2.999 2.999 5.914) 7.277 11.126 ( 4.839 4.839 -5.889) 9.028 11.127 ( -3.907 -3.907 5.220) 7.601 11.258 ( 0.448 0.448 -2.085) 2.179 11.976 ( 3.559 3.559 4.054) 6.462 12.158 ( -3.602 -3.602 -4.399) 6.731 13.741 ( 2.668 2.668 0.792) 3.856 13.762 ( 2.181 2.181 -0.050) 3.085 13.837 ( -0.459 -0.459 -0.661) 0.926 13.838 ( -0.232 -0.232 -0.776) 0.843 14.098 ( -0.113 -0.113 0.779) 0.795 14.114 ( -0.694 -0.694 0.007) 0.982 14.932 ( 1.006 1.006 2.849) 3.184 14.974 ( -0.692 -0.692 1.292) 1.621 15.026 ( -1.447 -1.447 4.041) 4.529 15.067 ( -3.243 -3.243 1.661) 4.878 15.482 ( 3.055 3.055 2.274) 4.883 15.610 ( 3.969 3.969 -3.976) 6.879 15.627 ( -2.681 -2.681 4.198) 5.656 15.820 ( -2.907 -2.907 -5.154) 6.592 15.992 ( -5.224 -5.224 -4.103) 8.451 16.018 ( -5.119 -5.119 -5.580) 9.141 27.235 ( 1.009 1.009 0.826) 1.649 27.245 ( 0.992 0.992 0.379) 1.453 27.321 ( 1.258 1.258 -0.133) 1.784 27.330 ( 0.616 0.616 -0.647) 1.085 27.527 ( 1.505 1.505 1.338) 2.514 27.583 ( 1.956 1.956 -1.378) 3.091 27.661 ( -3.695 -3.695 2.132) 5.643 27.729 ( -3.791 -3.791 -0.905) 5.437 28.565 ( 0.844 0.844 1.395) 1.837 28.599 ( 0.048 0.048 1.276) 1.277 28.608 ( 1.085 1.085 1.020) 1.843 28.635 ( 0.754 0.754 -0.296) 1.106 28.663 ( 0.010 0.010 -0.860) 0.860 28.689 ( -0.689 -0.689 1.085) 1.459 28.817 ( -0.166 -0.166 -0.797) 0.831 28.886 ( -2.474 -2.474 -2.802) 4.482 92.753 ( 1.425 1.425 2.431) 3.158 92.800 ( 0.324 0.324 4.796) 4.818 92.857 ( 3.975 3.975 -2.496) 6.151 92.953 ( 1.937 1.937 3.632) 4.550 92.989 ( 1.027 1.027 -0.250) 1.474 93.093 ( -1.801 -1.801 6.397) 6.885 93.465 ( -1.784 -1.784 -3.934) 4.673 93.665 ( -7.678 -7.678 -8.641) 13.877 ======================= Grid point 115 (29/40) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( -2.576 3.275 1.245) 4.349 0.926 ( 2.576 3.275 1.245) 4.349 1.150 ( -3.681 2.435 3.700) 5.759 1.150 ( 3.681 2.435 3.700) 5.759 1.228 ( -1.892 -1.380 3.524) 4.231 1.228 ( 1.892 -1.380 3.524) 4.231 1.317 ( -2.669 -0.892 0.631) 2.884 1.317 ( 2.669 -0.892 0.631) 2.884 1.425 ( -4.051 1.926 -1.676) 4.789 1.425 ( 4.051 1.926 -1.676) 4.789 1.538 ( -1.153 -2.420 1.770) 3.212 1.538 ( 1.153 -2.420 1.770) 3.212 2.233 ( -1.803 2.110 -1.886) 3.356 2.233 ( 1.803 2.110 -1.886) 3.356 2.415 ( -2.384 -0.944 -1.083) 2.784 2.415 ( 2.384 -0.944 -1.083) 2.784 2.495 ( -1.918 -1.503 -3.018) 3.879 2.495 ( 1.918 -1.503 -3.018) 3.879 3.331 ( -1.444 -1.134 -4.028) 4.427 3.331 ( 1.444 -1.134 -4.028) 4.427 3.502 ( -0.117 -2.104 -3.084) 3.735 3.502 ( 0.117 -2.104 -3.084) 3.735 3.720 ( -0.876 1.077 1.328) 1.921 3.720 ( 0.876 1.077 1.328) 1.921 3.789 ( -2.235 -1.295 3.590) 4.423 3.789 ( 2.235 -1.295 3.590) 4.423 3.914 ( -1.089 0.562 -2.024) 2.366 3.914 ( 1.089 0.562 -2.024) 2.366 5.239 ( -3.924 3.287 4.924) 7.103 5.239 ( 3.924 3.287 4.924) 7.103 5.399 ( -2.935 -0.149 3.334) 4.444 5.399 ( 2.935 -0.149 3.334) 4.444 5.465 ( -4.609 1.752 -1.774) 5.240 5.465 ( 4.609 1.752 -1.774) 5.240 5.710 ( -1.938 -5.590 -1.994) 6.243 5.710 ( 1.938 -5.590 -1.994) 6.243 5.875 ( -1.532 -1.465 2.162) 3.028 5.875 ( 1.532 -1.465 2.162) 3.028 6.002 ( -1.163 -0.436 -3.513) 3.726 6.002 ( 1.163 -0.436 -3.513) 3.726 6.233 ( -1.643 -0.525 -0.500) 1.796 6.233 ( 1.643 -0.525 -0.500) 1.796 7.275 ( -2.921 4.964 5.554) 8.002 7.275 ( 2.921 4.964 5.554) 8.002 7.526 ( -10.612 0.665 1.191) 10.699 7.526 ( 10.612 0.665 1.191) 10.699 7.775 ( -2.151 -2.607 0.045) 3.380 7.775 ( 2.151 -2.607 0.045) 3.380 8.149 ( -0.182 0.405 2.831) 2.866 8.149 ( 0.182 0.405 2.831) 2.866 8.333 ( -1.826 4.537 -2.550) 5.516 8.333 ( 1.826 4.537 -2.550) 5.516 8.485 ( -3.207 1.867 0.248) 3.719 8.485 ( 3.207 1.867 0.248) 3.719 8.614 ( -5.933 3.158 -0.575) 6.746 8.614 ( 5.933 3.158 -0.575) 6.746 8.708 ( -8.601 -4.445 0.224) 9.685 8.708 ( 8.601 -4.445 0.224) 9.685 8.859 ( -3.916 -8.147 -0.357) 9.046 8.859 ( 3.917 -8.147 -0.357) 9.046 10.726 ( -2.558 6.191 -0.045) 6.698 10.726 ( 2.558 6.191 -0.045) 6.698 10.962 ( -6.941 2.757 3.065) 8.074 10.962 ( 6.941 2.757 3.065) 8.074 11.249 ( -2.821 -1.933 -2.936) 4.507 11.249 ( 2.821 -1.933 -2.936) 4.507 12.067 ( -4.566 -0.061 -0.823) 4.640 12.067 ( 4.566 -0.061 -0.823) 4.640 13.792 ( -1.333 2.155 -0.148) 2.539 13.792 ( 1.333 2.155 -0.148) 2.539 13.823 ( -1.132 -0.147 -0.193) 1.158 13.823 ( 1.132 -0.147 -0.193) 1.158 14.101 ( -0.447 -0.749 0.571) 1.042 14.101 ( 0.447 -0.749 0.571) 1.042 14.956 ( -1.013 0.192 2.340) 2.557 14.956 ( 1.013 0.192 2.340) 2.557 15.019 ( -1.017 -1.467 3.376) 3.819 15.019 ( 1.017 -1.467 3.376) 3.819 15.542 ( -3.160 2.650 2.413) 4.778 15.542 ( 3.160 2.650 2.413) 4.778 15.722 ( -5.245 0.838 -4.094) 6.706 15.722 ( 5.245 0.838 -4.094) 6.706 15.956 ( -1.297 -8.130 -5.583) 9.947 15.956 ( 1.297 -8.130 -5.583) 9.947 27.251 ( -0.434 1.263 0.698) 1.507 27.251 ( 0.434 1.263 0.698) 1.507 27.338 ( -0.454 1.474 -0.513) 1.625 27.338 ( 0.454 1.474 -0.513) 1.625 27.577 ( -3.521 -0.989 1.680) 4.025 27.577 ( 3.521 -0.989 1.680) 4.025 27.649 ( -3.567 -1.851 -1.070) 4.159 27.649 ( 3.567 -1.851 -1.070) 4.159 28.584 ( -0.901 1.107 1.414) 2.009 28.584 ( 0.901 1.107 1.414) 2.009 28.637 ( -0.976 0.710 -0.426) 1.280 28.637 ( 0.976 0.710 -0.426) 1.280 28.670 ( -0.977 -1.025 1.406) 1.996 28.670 ( 0.977 -1.025 1.406) 1.996 28.836 ( -1.877 -1.073 -2.402) 3.231 28.836 ( 1.877 -1.073 -2.402) 3.231 92.785 ( -1.365 1.765 4.070) 4.641 92.785 ( 1.365 1.765 4.070) 4.641 92.943 ( -3.356 4.035 -3.407) 6.257 92.943 ( 3.356 4.035 -3.407) 6.257 93.032 ( -3.593 -1.501 8.117) 9.003 93.032 ( 3.593 -1.501 8.117) 9.003 93.513 ( -5.622 -5.281 -7.975) 11.095 93.513 ( 5.622 -5.281 -7.975) 11.095 ======================= Grid point 125 (30/40) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.994 ( 0.000 0.000 0.529) 0.529 0.994 ( 0.000 0.000 0.529) 0.529 1.156 ( 0.000 0.000 6.417) 6.417 1.156 ( 0.000 0.000 6.417) 6.417 1.212 ( 0.000 0.000 2.996) 2.996 1.212 ( 0.000 0.000 2.996) 2.996 1.311 ( 0.000 0.000 0.489) 0.489 1.311 ( 0.000 0.000 0.489) 0.489 1.460 ( 0.000 0.000 5.870) 5.870 1.460 ( 0.000 0.000 5.870) 5.870 1.491 ( -0.000 -0.000 -7.319) 7.319 1.491 ( 0.000 0.000 -7.319) 7.319 2.265 ( 0.000 0.000 -0.780) 0.780 2.265 ( 0.000 0.000 -0.780) 0.780 2.395 ( 0.000 0.000 -1.131) 1.131 2.395 ( 0.000 0.000 -1.131) 1.131 2.480 ( 0.000 0.000 -4.936) 4.936 2.480 ( 0.000 0.000 -4.936) 4.936 3.315 ( 0.000 0.000 -3.068) 3.068 3.315 ( 0.000 0.000 -3.068) 3.068 3.477 ( 0.000 0.000 -3.749) 3.749 3.477 ( 0.000 0.000 -3.749) 3.749 3.749 ( -0.000 -0.000 0.024) 0.024 3.749 ( 0.000 0.000 0.024) 0.024 3.764 ( 0.000 0.000 5.451) 5.451 3.764 ( 0.000 0.000 5.451) 5.451 3.920 ( 0.000 0.000 -2.398) 2.398 3.920 ( 0.000 0.000 -2.398) 2.398 5.308 ( -0.000 -0.000 6.635) 6.635 5.308 ( 0.000 0.000 6.635) 6.635 5.348 ( 0.000 0.000 6.421) 6.421 5.348 ( 0.000 0.000 6.421) 6.421 5.525 ( 0.000 0.000 -3.811) 3.811 5.525 ( 0.000 0.000 -3.811) 3.811 5.622 ( 0.000 0.000 -4.678) 4.678 5.622 ( 0.000 0.000 -4.678) 4.678 5.857 ( 0.000 0.000 2.643) 2.643 5.857 ( 0.000 0.000 2.643) 2.643 5.999 ( 0.000 0.000 -3.951) 3.951 5.999 ( 0.000 0.000 -3.951) 3.951 6.227 ( 0.000 0.000 -0.171) 0.171 6.227 ( 0.000 0.000 -0.171) 0.171 7.344 ( 0.000 0.000 8.990) 8.990 7.344 ( 0.000 0.000 8.990) 8.990 7.525 ( 0.000 0.000 2.961) 2.961 7.525 ( 0.000 0.000 2.961) 2.961 7.742 ( 0.000 0.000 -10.041) 10.041 7.742 ( 0.000 0.000 -10.041) 10.041 8.154 ( 0.000 0.000 4.132) 4.132 8.154 ( 0.000 0.000 4.132) 4.132 8.407 ( 0.000 0.000 -6.301) 6.301 8.407 ( 0.000 0.000 -6.301) 6.301 8.536 ( 0.000 0.000 3.649) 3.649 8.536 ( 0.000 0.000 3.649) 3.649 8.597 ( -0.000 -0.000 5.361) 5.361 8.597 ( 0.000 0.000 5.361) 5.361 8.678 ( 0.000 0.000 0.225) 0.225 8.678 ( 0.000 0.000 0.225) 0.225 8.743 ( -0.000 -0.000 -1.559) 1.559 8.743 ( 0.000 0.000 -1.559) 1.559 10.829 ( 0.000 0.000 0.065) 0.065 10.829 ( 0.000 0.000 0.065) 0.065 10.943 ( 0.000 0.000 6.707) 6.707 10.943 ( 0.000 0.000 6.707) 6.707 11.247 ( 0.000 0.000 -7.971) 7.971 11.247 ( 0.000 0.000 -7.971) 7.971 12.066 ( 0.000 0.000 -0.674) 0.674 12.066 ( 0.000 0.000 -0.674) 0.674 13.819 ( 0.000 0.000 -0.142) 0.142 13.819 ( 0.000 0.000 -0.142) 0.142 13.824 ( 0.000 0.000 -0.247) 0.247 13.824 ( 0.000 0.000 -0.247) 0.247 14.089 ( 0.000 0.000 0.797) 0.797 14.089 ( 0.000 0.000 0.797) 0.797 14.958 ( 0.000 0.000 2.509) 2.509 14.958 ( 0.000 0.000 2.509) 2.509 15.003 ( 0.000 0.000 4.223) 4.223 15.003 ( 0.000 0.000 4.223) 4.223 15.564 ( 0.000 0.000 3.700) 3.700 15.564 ( 0.000 0.000 3.700) 3.700 15.748 ( 0.000 0.000 -5.330) 5.330 15.748 ( 0.000 0.000 -5.330) 5.330 15.851 ( -0.000 -0.000 -6.642) 6.642 15.851 ( 0.000 0.000 -6.642) 6.642 27.266 ( 0.000 0.000 0.775) 0.775 27.266 ( 0.000 0.000 0.775) 0.775 27.359 ( 0.000 0.000 -0.582) 0.582 27.359 ( 0.000 0.000 -0.582) 0.582 27.561 ( 0.000 0.000 1.921) 1.921 27.561 ( 0.000 0.000 1.921) 1.921 27.628 ( 0.000 0.000 -1.303) 1.303 27.628 ( 0.000 0.000 -1.303) 1.303 28.600 ( 0.000 0.000 1.156) 1.156 28.600 ( 0.000 0.000 1.156) 1.156 28.648 ( 0.000 0.000 2.710) 2.710 28.648 ( 0.000 0.000 2.710) 2.710 28.653 ( -0.000 -0.000 -1.377) 1.377 28.653 ( 0.000 0.000 -1.377) 1.377 28.823 ( 0.000 0.000 -2.535) 2.535 28.823 ( 0.000 0.000 -2.535) 2.535 92.808 ( 0.000 0.000 5.259) 5.259 92.808 ( 0.000 0.000 5.259) 5.259 92.996 ( 0.000 0.000 -3.997) 3.997 92.996 ( 0.000 0.000 -3.997) 3.997 93.011 ( 0.000 0.000 7.694) 7.694 93.011 ( 0.000 0.000 7.694) 7.694 93.446 ( 0.000 0.000 -8.267) 8.267 93.446 ( 0.000 0.000 -8.267) 8.267 ======================= Grid point 147 (31/40) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 0.000 0.000 0.000) 0.000 0.812 ( 0.000 0.000 0.000) 0.000 0.920 ( 0.000 0.000 0.000) 0.000 0.920 ( 0.000 0.000 0.000) 0.000 1.343 ( 0.000 0.000 0.000) 0.000 1.343 ( 0.000 0.000 0.000) 0.000 1.346 ( 0.000 0.000 -1.873) 1.873 1.346 ( 0.000 0.000 1.873) 1.873 1.519 ( 0.000 0.000 0.000) 0.000 1.519 ( 0.000 0.000 0.000) 0.000 1.530 ( 0.000 0.000 -12.464) 12.464 1.530 ( 0.000 0.000 12.464) 12.464 2.363 ( 0.000 0.000 0.000) 0.000 2.363 ( 0.000 0.000 0.000) 0.000 2.393 ( 0.000 0.000 -0.000) 0.000 2.393 ( 0.000 0.000 -0.000) 0.000 2.472 ( 0.000 0.000 -6.638) 6.638 2.472 ( 0.000 0.000 6.638) 6.638 3.341 ( 0.000 0.000 -5.639) 5.639 3.341 ( 0.000 0.000 5.639) 5.639 3.645 ( 0.000 0.000 -0.123) 0.123 3.645 ( 0.000 0.000 0.123) 0.123 3.673 ( 0.000 0.000 0.000) 0.000 3.673 ( 0.000 0.000 0.000) 0.000 3.869 ( 0.000 0.000 -0.118) 0.118 3.869 ( 0.000 0.000 0.118) 0.118 3.928 ( 0.000 0.000 0.000) 0.000 3.928 ( 0.000 0.000 0.000) 0.000 5.334 ( 0.000 0.000 0.000) 0.000 5.334 ( 0.000 0.000 0.000) 0.000 5.364 ( 0.000 0.000 -1.474) 1.474 5.364 ( 0.000 0.000 1.474) 1.474 5.369 ( 0.000 0.000 0.000) 0.000 5.369 ( 0.000 0.000 0.000) 0.000 5.885 ( 0.000 0.000 -3.781) 3.781 5.885 ( 0.000 0.000 3.781) 3.781 6.020 ( 0.000 0.000 0.000) 0.000 6.020 ( 0.000 0.000 0.000) 0.000 6.042 ( 0.000 0.000 0.000) 0.000 6.042 ( 0.000 0.000 0.000) 0.000 6.318 ( 0.000 0.000 -8.764) 8.764 6.318 ( 0.000 0.000 8.764) 8.764 7.063 ( 0.000 0.000 -0.311) 0.311 7.063 ( 0.000 0.000 0.311) 0.311 7.463 ( 0.000 0.000 0.000) 0.000 7.463 ( 0.000 0.000 0.000) 0.000 7.483 ( 0.000 0.000 -0.000) 0.000 7.483 ( 0.000 0.000 -0.000) 0.000 8.094 ( 0.000 0.000 0.000) 0.000 8.094 ( 0.000 0.000 0.000) 0.000 8.159 ( 0.000 0.000 -2.153) 2.153 8.159 ( 0.000 0.000 2.153) 2.153 8.408 ( 0.000 0.000 0.000) 0.000 8.408 ( 0.000 0.000 0.000) 0.000 8.450 ( 0.000 0.000 -1.943) 1.943 8.450 ( 0.000 0.000 1.943) 1.943 8.979 ( 0.000 0.000 -3.560) 3.560 8.979 ( 0.000 0.000 3.560) 3.560 9.517 ( 0.000 0.000 -15.907) 15.907 9.517 ( 0.000 0.000 15.907) 15.907 10.564 ( 0.000 0.000 0.000) 0.000 10.564 ( 0.000 0.000 0.000) 0.000 10.699 ( 0.000 0.000 -5.843) 5.843 10.699 ( 0.000 0.000 5.843) 5.843 10.890 ( 0.000 0.000 0.000) 0.000 10.890 ( 0.000 0.000 0.000) 0.000 12.182 ( 0.000 0.000 -13.934) 13.934 12.182 ( 0.000 0.000 13.934) 13.934 13.631 ( 0.000 0.000 0.000) 0.000 13.631 ( 0.000 0.000 0.000) 0.000 13.785 ( 0.000 0.000 0.000) 0.000 13.785 ( 0.000 0.000 0.000) 0.000 14.143 ( 0.000 0.000 -2.076) 2.076 14.143 ( 0.000 0.000 2.076) 2.076 14.989 ( 0.000 0.000 -2.433) 2.433 14.989 ( 0.000 0.000 2.433) 2.433 15.288 ( 0.000 0.000 0.000) 0.000 15.288 ( 0.000 0.000 0.000) 0.000 15.355 ( 0.000 0.000 0.000) 0.000 15.355 ( 0.000 0.000 0.000) 0.000 15.890 ( 0.000 0.000 -5.328) 5.328 15.890 ( 0.000 0.000 5.328) 5.328 16.384 ( 0.000 0.000 -1.960) 1.960 16.384 ( 0.000 0.000 1.960) 1.960 27.159 ( 0.000 0.000 0.000) 0.000 27.159 ( 0.000 0.000 0.000) 0.000 27.360 ( 0.000 0.000 -0.705) 0.705 27.360 ( 0.000 0.000 0.258) 0.258 27.360 ( 0.000 0.000 -0.258) 0.258 27.360 ( 0.000 0.000 0.705) 0.705 27.953 ( 0.000 0.000 -4.121) 4.121 27.953 ( 0.000 0.000 4.121) 4.121 28.553 ( 0.000 0.000 0.000) 0.000 28.553 ( 0.000 0.000 0.000) 0.000 28.571 ( 0.000 0.000 0.000) 0.000 28.571 ( 0.000 0.000 0.000) 0.000 28.625 ( 0.000 0.000 -1.730) 1.730 28.625 ( 0.000 0.000 1.730) 1.730 28.999 ( 0.000 0.000 -3.165) 3.165 28.999 ( 0.000 0.000 3.165) 3.165 92.729 ( 0.000 0.000 -0.748) 0.748 92.729 ( 0.000 0.000 0.748) 0.748 92.836 ( 0.000 0.000 -0.000) 0.000 92.836 ( 0.000 0.000 -0.000) 0.000 92.852 ( 0.000 0.000 0.000) 0.000 92.852 ( 0.000 0.000 0.000) 0.000 94.049 ( 0.000 0.000 -5.628) 5.628 94.049 ( 0.000 0.000 5.628) 5.628 ======================= Grid point 149 (32/40) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( 2.980 0.000 0.000) 2.980 0.865 ( 4.313 0.000 0.000) 4.313 0.910 ( -0.115 0.000 0.000) 0.115 0.978 ( 4.932 0.000 0.000) 4.932 1.288 ( -3.743 0.000 0.000) 3.743 1.316 ( -2.941 0.000 0.000) 2.941 1.337 ( 0.116 0.000 0.000) 0.116 1.363 ( -0.366 0.000 0.000) 0.366 1.425 ( -4.169 0.000 0.000) 4.169 1.524 ( -0.213 0.000 0.000) 0.213 1.551 ( 1.788 0.000 0.000) 1.788 1.600 ( 2.786 0.000 0.000) 2.786 2.299 ( -4.376 0.000 0.000) 4.376 2.323 ( -5.098 0.000 -0.000) 5.098 2.372 ( 0.837 0.000 0.000) 0.837 2.395 ( 0.192 0.000 0.000) 0.192 2.507 ( 1.956 0.000 0.000) 1.956 2.524 ( 3.007 0.000 0.000) 3.007 3.327 ( -1.146 0.000 0.000) 1.146 3.333 ( -0.757 0.000 -0.000) 0.757 3.598 ( -2.738 0.000 0.000) 2.738 3.626 ( -1.598 0.000 0.000) 1.598 3.692 ( 1.734 0.000 0.000) 1.734 3.721 ( 3.047 0.000 0.000) 3.047 3.806 ( -3.350 0.000 0.000) 3.350 3.853 ( -1.269 0.000 0.000) 1.269 3.922 ( -0.552 0.000 0.000) 0.552 3.961 ( 0.966 0.000 0.000) 0.966 5.240 ( -4.230 0.000 0.000) 4.230 5.296 ( -3.614 0.000 0.000) 3.614 5.312 ( -1.837 0.000 0.000) 1.837 5.359 ( -1.327 0.000 0.000) 1.327 5.429 ( 3.219 0.000 0.000) 3.219 5.460 ( 4.463 0.000 0.000) 4.463 5.875 ( -0.363 0.000 0.000) 0.363 5.878 ( -0.202 0.000 -0.000) 0.202 5.986 ( -2.855 0.000 0.000) 2.855 6.027 ( -1.313 0.000 0.000) 1.313 6.029 ( 0.204 0.000 0.000) 0.204 6.035 ( -0.961 0.000 -0.000) 0.961 6.293 ( -2.106 0.000 0.000) 2.106 6.300 ( -1.472 0.000 -0.000) 1.472 7.074 ( 1.373 0.000 0.000) 1.373 7.088 ( 2.166 0.000 0.000) 2.166 7.479 ( -0.346 0.000 -0.000) 0.346 7.485 ( 1.513 0.000 0.000) 1.513 7.573 ( 9.512 0.000 0.000) 9.512 7.587 ( 9.101 0.000 -0.000) 9.101 8.084 ( 0.744 0.000 0.000) 0.744 8.109 ( 1.245 0.000 0.000) 1.245 8.156 ( -0.009 0.000 0.000) 0.009 8.276 ( 7.620 0.000 0.000) 7.620 8.371 ( -2.251 0.000 0.000) 2.251 8.430 ( 1.281 0.000 -0.000) 1.281 8.451 ( 0.149 0.000 0.000) 0.149 8.487 ( 2.294 0.000 -0.000) 2.294 8.932 ( -4.160 0.000 0.000) 4.160 9.012 ( 2.025 0.000 0.000) 2.025 9.329 ( -15.600 0.000 0.000) 15.600 9.363 ( -12.081 0.000 -0.000) 12.081 10.472 ( -1.750 0.000 0.000) 1.750 10.589 ( 1.935 0.000 0.000) 1.935 10.596 ( -3.587 0.000 -0.000) 3.587 10.881 ( -1.216 0.000 0.000) 1.216 10.963 ( 15.876 0.000 0.000) 15.876 11.129 ( 14.537 0.000 0.000) 14.537 12.141 ( -3.309 0.000 -0.000) 3.309 12.157 ( -2.105 0.000 0.000) 2.105 13.649 ( 1.571 0.000 0.000) 1.571 13.673 ( 3.601 0.000 0.000) 3.601 13.777 ( -0.663 0.000 0.000) 0.663 13.801 ( 1.355 0.000 0.000) 1.355 14.129 ( -1.148 0.000 0.000) 1.148 14.137 ( -0.413 0.000 -0.000) 0.413 14.962 ( -1.995 0.000 0.000) 1.995 14.989 ( 0.074 0.000 0.000) 0.074 15.258 ( -2.931 0.000 0.000) 2.931 15.295 ( -4.880 0.000 0.000) 4.880 15.317 ( 2.441 0.000 0.000) 2.441 15.380 ( 1.930 0.000 0.000) 1.930 15.856 ( -3.345 0.000 -0.000) 3.345 15.866 ( -2.775 0.000 0.000) 2.775 16.266 ( -8.111 0.000 0.000) 8.111 16.341 ( -3.150 0.000 0.000) 3.150 27.165 ( 0.550 0.000 0.000) 0.550 27.191 ( 2.573 0.000 0.000) 2.573 27.298 ( -2.416 0.000 0.000) 2.416 27.353 ( -0.680 0.000 0.000) 0.680 27.382 ( 2.234 0.000 0.000) 2.234 27.456 ( 5.273 0.000 0.000) 5.273 27.899 ( -4.690 0.000 0.000) 4.690 27.915 ( -3.228 0.000 -0.000) 3.228 28.558 ( 0.445 0.000 -0.000) 0.445 28.569 ( 1.231 0.000 -0.000) 1.231 28.571 ( 0.050 0.000 0.000) 0.050 28.608 ( 2.778 0.000 0.000) 2.778 28.625 ( 0.162 0.000 0.000) 0.162 28.632 ( 0.755 0.000 -0.000) 0.755 28.965 ( -2.965 0.000 -0.000) 2.965 28.967 ( -2.683 0.000 0.000) 2.683 92.721 ( -0.009 0.000 0.000) 0.009 92.728 ( 0.172 0.000 0.000) 0.172 92.831 ( -0.496 0.000 -0.000) 0.496 92.840 ( -1.095 0.000 0.000) 1.095 92.916 ( 6.555 0.000 -0.000) 6.555 92.936 ( 6.465 0.000 0.000) 6.465 93.934 ( -9.457 0.000 -0.000) 9.457 93.941 ( -8.967 0.000 0.000) 8.967 ======================= Grid point 151 (33/40) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 5.322 0.000 0.000) 5.322 0.949 ( 3.822 0.000 -0.000) 3.822 0.975 ( 5.820 0.000 0.000) 5.820 1.097 ( 4.872 0.000 0.000) 4.872 1.195 ( -4.434 0.000 0.000) 4.434 1.218 ( -5.389 0.000 0.000) 5.389 1.327 ( -2.353 0.000 0.000) 2.353 1.355 ( 1.441 0.000 -0.000) 1.441 1.369 ( -1.570 0.000 0.000) 1.570 1.487 ( -3.300 0.000 0.000) 3.300 1.601 ( 2.838 0.000 -0.000) 2.838 1.651 ( 1.861 0.000 0.000) 1.861 2.201 ( -4.327 0.000 0.000) 4.327 2.205 ( -5.149 0.000 -0.000) 5.149 2.393 ( 0.926 0.000 0.000) 0.926 2.401 ( 0.307 0.000 0.000) 0.307 2.544 ( 1.507 0.000 0.000) 1.507 2.569 ( 1.068 0.000 0.000) 1.068 3.300 ( -1.146 0.000 0.000) 1.146 3.310 ( -1.257 0.000 0.000) 1.257 3.550 ( -1.383 0.000 0.000) 1.383 3.583 ( -2.215 0.000 0.000) 2.215 3.743 ( 2.448 0.000 -0.000) 2.448 3.760 ( -0.862 0.000 0.000) 0.862 3.791 ( 3.302 0.000 0.000) 3.302 3.830 ( -0.229 0.000 0.000) 0.229 3.902 ( -1.422 0.000 0.000) 1.422 3.946 ( -2.375 0.000 0.000) 2.375 5.179 ( -1.326 0.000 0.000) 1.326 5.222 ( -2.929 0.000 0.000) 2.929 5.271 ( -1.482 0.000 0.000) 1.482 5.311 ( -2.720 0.000 0.000) 2.720 5.498 ( 2.760 0.000 0.000) 2.760 5.530 ( 1.784 0.000 -0.000) 1.784 5.884 ( 0.697 0.000 -0.000) 0.697 5.886 ( 1.432 0.000 0.000) 1.432 5.925 ( -2.095 0.000 0.000) 2.095 5.989 ( -2.537 0.000 0.000) 2.537 6.006 ( -0.989 0.000 0.000) 0.989 6.017 ( -1.186 0.000 -0.000) 1.186 6.245 ( -1.759 0.000 0.000) 1.759 6.264 ( -1.751 0.000 -0.000) 1.751 7.120 ( 2.443 0.000 0.000) 2.443 7.140 ( 2.109 0.000 0.000) 2.109 7.474 ( 0.112 0.000 -0.000) 0.112 7.505 ( 0.032 0.000 0.000) 0.032 7.827 ( 11.727 0.000 0.000) 11.727 7.837 ( 13.876 0.000 -0.000) 13.876 8.111 ( 0.988 0.000 0.000) 0.988 8.154 ( 3.259 0.000 0.000) 3.259 8.164 ( 0.581 0.000 -0.000) 0.581 8.323 ( -2.177 0.000 0.000) 2.177 8.398 ( 2.332 0.000 0.000) 2.332 8.440 ( -0.539 0.000 0.000) 0.539 8.458 ( 0.347 0.000 0.000) 0.347 8.529 ( 1.002 0.000 0.000) 1.002 8.821 ( -5.524 0.000 0.000) 5.524 8.907 ( -16.246 0.000 -0.000) 16.246 9.068 ( -1.812 0.000 0.000) 1.812 9.116 ( -8.421 0.000 -0.000) 8.421 10.502 ( 3.534 0.000 0.000) 3.534 10.568 ( 0.067 0.000 0.000) 0.067 10.635 ( 2.409 0.000 0.000) 2.409 10.823 ( -4.251 0.000 0.000) 4.251 11.277 ( 12.277 0.000 0.000) 12.277 11.393 ( 8.555 0.000 0.000) 8.555 12.068 ( -2.693 0.000 -0.000) 2.693 12.101 ( -2.856 0.000 0.000) 2.856 13.691 ( 2.092 0.000 0.000) 2.092 13.759 ( -1.041 0.000 0.000) 1.041 13.766 ( 4.393 0.000 -0.000) 4.393 13.832 ( 1.160 0.000 0.000) 1.160 14.107 ( -0.606 0.000 0.000) 0.606 14.128 ( -0.536 0.000 0.000) 0.536 14.932 ( -0.068 0.000 0.000) 0.068 14.995 ( 0.368 0.000 0.000) 0.368 15.161 ( -5.617 0.000 0.000) 5.617 15.179 ( -5.268 0.000 0.000) 5.268 15.378 ( 2.804 0.000 0.000) 2.804 15.418 ( 1.265 0.000 -0.000) 1.265 15.754 ( -4.855 0.000 -0.000) 4.855 15.773 ( -4.898 0.000 0.000) 4.898 16.160 ( -0.853 0.000 0.000) 0.853 16.272 ( -3.280 0.000 0.000) 3.280 27.183 ( 1.100 0.000 0.000) 1.100 27.250 ( 2.548 0.000 0.000) 2.548 27.251 ( -1.978 0.000 -0.000) 1.978 27.331 ( -1.331 0.000 0.000) 1.331 27.465 ( 5.497 0.000 0.000) 5.497 27.580 ( 6.001 0.000 0.000) 6.001 27.768 ( -7.054 0.000 0.000) 7.054 27.826 ( -4.927 0.000 0.000) 4.927 28.569 ( 0.498 0.000 -0.000) 0.498 28.573 ( 0.101 0.000 0.000) 0.101 28.589 ( 0.606 0.000 0.000) 0.606 28.616 ( -0.462 0.000 0.000) 0.462 28.667 ( 2.474 0.000 0.000) 2.474 28.683 ( 3.106 0.000 0.000) 3.106 28.889 ( -3.534 0.000 -0.000) 3.534 28.900 ( -3.265 0.000 0.000) 3.265 92.737 ( 1.390 0.000 0.000) 1.390 92.740 ( 0.949 0.000 -0.000) 0.949 92.809 ( -1.701 0.000 -0.000) 1.701 92.813 ( -1.278 0.000 0.000) 1.278 93.077 ( 7.476 0.000 -0.000) 7.476 93.088 ( 6.829 0.000 0.000) 6.829 93.713 ( -9.514 0.000 -0.000) 9.514 93.726 ( -9.581 0.000 0.000) 9.581 ======================= Grid point 153 (34/40) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.021 ( -0.192 0.000 0.000) 0.192 1.021 ( 0.192 0.000 0.000) 0.192 1.103 ( -4.384 0.000 0.000) 4.384 1.103 ( 4.384 0.000 0.000) 4.384 1.129 ( -0.418 0.000 0.000) 0.418 1.129 ( 0.418 0.000 0.000) 0.418 1.328 ( -2.355 0.000 0.000) 2.355 1.328 ( 2.355 0.000 0.000) 2.355 1.404 ( -3.411 0.000 0.000) 3.411 1.404 ( 3.411 0.000 0.000) 3.411 1.658 ( -1.628 0.000 0.000) 1.628 1.658 ( 1.628 0.000 0.000) 1.628 2.143 ( -0.152 0.000 0.000) 0.152 2.143 ( 0.152 0.000 0.000) 0.152 2.405 ( -0.106 0.000 0.000) 0.106 2.405 ( 0.106 0.000 0.000) 0.106 2.570 ( -0.806 0.000 0.000) 0.806 2.570 ( 0.806 0.000 0.000) 0.806 3.289 ( -0.346 0.000 0.000) 0.346 3.289 ( 0.346 0.000 0.000) 0.346 3.545 ( -0.943 0.000 0.000) 0.943 3.545 ( 0.943 0.000 0.000) 0.943 3.760 ( -0.406 0.000 0.000) 0.406 3.760 ( 0.406 0.000 0.000) 0.406 3.861 ( -2.318 0.000 -0.000) 2.318 3.861 ( 2.318 0.000 0.000) 2.318 3.871 ( -4.082 0.000 0.000) 4.082 3.871 ( 4.082 0.000 0.000) 4.082 5.178 ( -1.103 0.000 0.000) 1.103 5.178 ( 1.103 0.000 0.000) 1.103 5.265 ( -1.095 0.000 0.000) 1.095 5.265 ( 1.095 0.000 0.000) 1.095 5.537 ( -0.876 0.000 0.000) 0.876 5.537 ( 0.876 0.000 0.000) 0.876 5.901 ( -0.662 0.000 0.000) 0.662 5.901 ( 0.662 0.000 0.000) 0.662 5.930 ( -2.543 0.000 -0.000) 2.543 5.930 ( 2.543 0.000 0.000) 2.543 5.997 ( -0.229 0.000 0.000) 0.229 5.997 ( 0.229 0.000 0.000) 0.229 6.234 ( -0.713 0.000 0.000) 0.713 6.234 ( 0.713 0.000 0.000) 0.713 7.158 ( -0.662 0.000 0.000) 0.662 7.158 ( 0.662 0.000 0.000) 0.662 7.489 ( -1.132 0.000 0.000) 1.132 7.489 ( 1.132 0.000 0.000) 1.132 8.011 ( -2.644 0.000 0.000) 2.644 8.011 ( 2.644 0.000 0.000) 2.644 8.151 ( -2.836 0.000 0.000) 2.836 8.151 ( 2.836 0.000 0.000) 2.836 8.258 ( -5.656 0.000 0.000) 5.656 8.258 ( 5.656 0.000 0.000) 5.656 8.403 ( -1.423 0.000 0.000) 1.423 8.403 ( 1.423 0.000 0.000) 1.423 8.479 ( -3.009 0.000 0.000) 3.009 8.479 ( 3.009 0.000 0.000) 3.009 8.726 ( -1.547 0.000 0.000) 1.547 8.726 ( 1.547 0.000 0.000) 1.547 9.043 ( -0.418 0.000 0.000) 0.418 9.043 ( 0.418 0.000 0.000) 0.418 10.564 ( -1.222 0.000 0.000) 1.222 10.564 ( 1.222 0.000 0.000) 1.222 10.713 ( -5.104 0.000 0.000) 5.104 10.713 ( 5.104 0.000 0.000) 5.104 11.453 ( -3.246 0.000 0.000) 3.246 11.453 ( 3.246 0.000 0.000) 3.246 12.051 ( -1.201 0.000 0.000) 1.201 12.051 ( 1.201 0.000 0.000) 1.201 13.731 ( -1.559 0.000 0.000) 1.559 13.731 ( 1.559 0.000 0.000) 1.559 13.833 ( -1.446 0.000 0.000) 1.446 13.833 ( 1.446 0.000 0.000) 1.446 14.111 ( -0.871 0.000 0.000) 0.871 14.111 ( 0.871 0.000 0.000) 0.871 14.972 ( -3.032 0.000 0.000) 3.032 14.972 ( 3.032 0.000 0.000) 3.032 15.096 ( -1.398 0.000 0.000) 1.398 15.096 ( 1.398 0.000 0.000) 1.398 15.423 ( -1.037 0.000 0.000) 1.037 15.423 ( 1.037 0.000 0.000) 1.037 15.704 ( -0.690 0.000 0.000) 0.690 15.704 ( 0.690 0.000 0.000) 0.690 16.198 ( -3.312 0.000 0.000) 3.312 16.198 ( 3.312 0.000 0.000) 3.312 27.212 ( -1.593 0.000 0.000) 1.593 27.212 ( 1.593 0.000 0.000) 1.593 27.297 ( -1.860 0.000 0.000) 1.860 27.297 ( 1.860 0.000 0.000) 1.860 27.608 ( -7.318 0.000 0.000) 7.318 27.608 ( 7.318 0.000 0.000) 7.318 27.709 ( -5.723 0.000 0.000) 5.723 27.709 ( 5.723 0.000 0.000) 5.723 28.574 ( -0.019 0.000 0.000) 0.019 28.574 ( 0.019 0.000 -0.000) 0.019 28.603 ( -0.679 0.000 0.000) 0.679 28.603 ( 0.679 0.000 -0.000) 0.679 28.715 ( -0.908 0.000 0.000) 0.908 28.715 ( 0.908 0.000 0.000) 0.908 28.848 ( -0.646 0.000 0.000) 0.646 28.848 ( 0.646 0.000 0.000) 0.646 92.764 ( -0.447 0.000 -0.000) 0.447 92.764 ( 0.447 0.000 -0.000) 0.447 92.782 ( -0.683 0.000 0.000) 0.683 92.782 ( 0.683 0.000 0.000) 0.683 93.178 ( -0.137 0.000 0.000) 0.137 93.178 ( 0.137 0.000 0.000) 0.137 93.597 ( -0.506 0.000 0.000) 0.506 93.597 ( 0.506 0.000 0.000) 0.506 ======================= Grid point 163 (35/40) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( -0.464 -0.464 -0.116) 0.667 0.827 ( -0.464 -0.464 0.116) 0.667 1.013 ( 4.757 4.757 -2.494) 7.175 1.013 ( 4.757 4.757 2.494) 7.175 1.282 ( -1.527 -1.527 -0.361) 2.189 1.282 ( -1.527 -1.527 0.361) 2.189 1.347 ( -0.608 -0.608 -0.215) 0.887 1.347 ( -0.608 -0.608 0.215) 0.887 1.452 ( -1.185 -1.185 -4.174) 4.498 1.452 ( -1.185 -1.185 4.174) 4.498 1.598 ( 1.026 1.026 -5.238) 5.436 1.598 ( 1.026 1.026 5.238) 5.436 2.279 ( -2.715 -2.715 -2.507) 4.586 2.279 ( -2.715 -2.715 2.507) 4.586 2.383 ( 0.124 0.124 -1.161) 1.174 2.383 ( 0.124 0.124 1.161) 1.174 2.528 ( 0.767 0.767 -2.339) 2.578 2.528 ( 0.767 0.767 2.339) 2.578 3.322 ( -0.706 -0.706 -4.458) 4.568 3.322 ( -0.706 -0.706 4.458) 4.568 3.588 ( -1.794 -1.794 -0.190) 2.544 3.588 ( -1.794 -1.794 0.190) 2.544 3.734 ( 2.083 2.083 -2.019) 3.571 3.734 ( 2.083 2.083 2.019) 3.571 3.795 ( -2.161 -2.161 -0.784) 3.156 3.795 ( -2.161 -2.161 0.784) 3.156 3.941 ( -0.579 -0.579 -0.122) 0.828 3.941 ( -0.579 -0.579 0.122) 0.828 5.230 ( -1.623 -1.623 -1.517) 2.751 5.230 ( -1.623 -1.623 1.517) 2.751 5.364 ( 0.165 0.165 -0.046) 0.238 5.364 ( 0.165 0.165 0.046) 0.238 5.454 ( 1.425 1.425 -0.428) 2.060 5.454 ( 1.425 1.425 0.428) 2.060 5.865 ( -0.891 -0.891 -1.925) 2.301 5.865 ( -0.891 -0.891 1.925) 2.301 5.971 ( -2.219 -2.219 -1.134) 3.336 5.971 ( -2.219 -2.219 1.134) 3.336 6.033 ( -0.733 -0.733 -1.239) 1.615 6.033 ( -0.733 -0.733 1.239) 1.615 6.280 ( -1.366 -1.366 -5.583) 5.908 6.280 ( -1.366 -1.366 5.583) 5.908 7.108 ( 2.451 2.451 -0.640) 3.525 7.108 ( 2.451 2.451 0.640) 3.525 7.494 ( 0.768 0.768 -10.393) 10.450 7.494 ( 0.768 0.768 10.393) 10.450 7.652 ( 6.466 6.466 -11.585) 14.759 7.652 ( 6.466 6.466 11.585) 14.759 8.102 ( 1.207 1.207 -1.227) 2.102 8.102 ( 1.207 1.207 1.227) 2.102 8.239 ( 1.229 1.229 -0.069) 1.739 8.239 ( 1.229 1.229 0.069) 1.739 8.400 ( 0.264 0.264 -0.090) 0.384 8.400 ( 0.264 0.264 0.090) 0.384 8.504 ( 2.341 2.341 -1.006) 3.460 8.504 ( 2.341 2.341 1.006) 3.460 8.955 ( -1.957 -1.957 -6.451) 7.019 8.955 ( -1.957 -1.957 6.451) 7.019 9.220 ( -10.178 -10.178 -9.903) 17.472 9.220 ( -10.178 -10.178 9.903) 17.472 10.499 ( 0.950 0.950 -0.007) 1.343 10.499 ( 0.950 0.950 0.007) 1.343 10.818 ( 3.959 3.959 -5.118) 7.585 10.818 ( 3.959 3.959 5.118) 7.585 11.131 ( 5.843 5.843 -0.188) 8.265 11.131 ( 5.843 5.843 0.188) 8.265 12.125 ( -2.016 -2.016 -12.290) 12.616 12.125 ( -2.016 -2.016 12.290) 12.616 13.677 ( 1.541 1.541 -0.692) 2.287 13.677 ( 1.541 1.541 0.692) 2.287 13.803 ( 0.968 0.968 -0.210) 1.385 13.803 ( 0.968 0.968 0.210) 1.385 14.125 ( -0.594 -0.594 -1.391) 1.625 14.125 ( -0.594 -0.594 1.391) 1.625 14.970 ( -0.402 -0.402 -2.445) 2.510 14.970 ( -0.402 -0.402 2.445) 2.510 15.218 ( -3.731 -3.731 -3.098) 6.119 15.218 ( -3.731 -3.731 3.098) 6.119 15.397 ( 2.782 2.782 -3.042) 4.973 15.397 ( 2.782 2.782 3.042) 4.973 15.842 ( -2.231 -2.231 -5.492) 6.333 15.842 ( -2.231 -2.231 5.492) 6.333 16.221 ( -6.106 -6.106 -0.227) 8.638 16.221 ( -6.106 -6.106 0.227) 8.638 27.193 ( 1.281 1.281 -0.044) 1.811 27.193 ( 1.281 1.281 0.044) 1.811 27.310 ( -0.479 -0.479 -0.741) 1.004 27.310 ( -0.479 -0.479 0.741) 1.004 27.456 ( 2.505 2.505 -0.744) 3.619 27.456 ( 2.505 2.505 0.744) 3.619 27.868 ( -3.427 -3.427 -2.751) 5.573 27.868 ( -3.427 -3.427 2.751) 5.573 28.565 ( 0.431 0.431 -1.149) 1.301 28.565 ( 0.431 0.431 1.149) 1.301 28.611 ( 1.224 1.224 -1.389) 2.219 28.611 ( 1.224 1.224 1.389) 2.219 28.631 ( 0.516 0.516 -1.103) 1.322 28.631 ( 0.516 0.516 1.103) 1.322 28.938 ( -2.402 -2.402 -3.470) 4.856 28.938 ( -2.402 -2.402 3.470) 4.856 92.729 ( 0.654 0.654 -0.507) 1.054 92.729 ( 0.654 0.654 0.507) 1.054 92.860 ( 0.713 0.713 -3.940) 4.067 92.860 ( 0.713 0.713 3.940) 4.067 92.958 ( 3.871 3.871 -5.579) 7.817 92.958 ( 3.871 3.871 5.579) 7.817 93.843 ( -7.894 -7.894 -8.637) 14.114 93.843 ( -7.894 -7.894 8.637) 14.114 ======================= Grid point 165 (36/40) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 3.384 -2.010 0.000) 3.936 0.901 ( 5.150 -4.297 0.000) 6.707 1.094 ( 2.731 6.328 0.000) 6.892 1.129 ( 3.377 3.194 0.000) 4.648 1.199 ( -2.200 1.791 0.000) 2.837 1.279 ( -3.218 2.550 -0.000) 4.106 1.321 ( 1.062 -1.990 0.000) 2.255 1.337 ( -0.206 -0.144 0.000) 0.251 1.380 ( -2.923 0.505 0.000) 2.967 1.455 ( -1.641 -2.798 0.000) 3.243 1.606 ( 1.154 0.221 -0.000) 1.175 1.636 ( 1.162 -1.396 0.000) 1.816 2.194 ( -3.466 0.366 0.000) 3.485 2.220 ( -3.459 0.120 -0.000) 3.461 2.380 ( 0.855 -0.063 0.000) 0.858 2.410 ( 0.770 -0.216 0.000) 0.799 2.526 ( 0.054 -1.370 0.000) 1.371 2.548 ( 0.198 -1.939 0.000) 1.949 3.297 ( -1.081 -0.151 0.000) 1.091 3.307 ( -0.979 -0.387 0.000) 1.052 3.538 ( -1.556 -1.146 0.000) 1.932 3.558 ( -1.691 -2.261 0.000) 2.823 3.740 ( -1.195 -1.113 -0.000) 1.633 3.751 ( -0.352 -0.231 0.000) 0.421 3.797 ( 2.565 -0.023 0.000) 2.565 3.807 ( 2.731 0.103 -0.000) 2.732 3.903 ( -1.754 -0.085 0.000) 1.756 3.926 ( -1.889 -1.620 0.000) 2.488 5.198 ( -0.115 1.872 0.000) 1.875 5.236 ( 0.937 0.270 0.000) 0.975 5.287 ( -3.312 3.560 0.000) 4.862 5.376 ( -3.628 4.094 0.000) 5.470 5.463 ( 3.437 -2.369 0.000) 4.175 5.529 ( 1.987 -0.769 0.000) 2.130 5.829 ( -1.255 -4.092 0.000) 4.280 5.859 ( -0.688 -4.317 0.000) 4.372 5.914 ( -1.034 0.363 0.000) 1.096 5.959 ( -0.261 -2.379 0.000) 2.393 5.988 ( -2.553 -0.588 0.000) 2.620 6.014 ( -1.362 -1.428 -0.000) 1.974 6.241 ( -1.396 -0.268 0.000) 1.422 6.255 ( -1.218 -0.810 -0.000) 1.463 7.162 ( 2.660 3.861 0.000) 4.688 7.180 ( 2.914 3.541 0.000) 4.586 7.487 ( -0.144 1.271 0.000) 1.279 7.521 ( 0.347 1.060 0.000) 1.115 7.819 ( 8.548 -0.352 -0.000) 8.555 7.845 ( 9.780 -0.117 0.000) 9.781 8.132 ( 1.736 1.852 0.000) 2.538 8.153 ( 2.905 0.575 0.000) 2.961 8.205 ( -0.655 2.403 0.000) 2.491 8.286 ( -0.897 -3.260 0.000) 3.381 8.388 ( 0.127 1.324 0.000) 1.330 8.434 ( 1.493 0.506 0.000) 1.576 8.518 ( -0.263 3.906 0.000) 3.915 8.579 ( 2.167 2.798 0.000) 3.539 8.803 ( -8.620 -2.051 0.000) 8.861 8.890 ( -10.129 -1.256 -0.000) 10.206 8.988 ( -3.632 -6.007 0.000) 7.019 9.068 ( -4.403 -4.959 -0.000) 6.631 10.546 ( 3.863 3.793 0.000) 5.414 10.564 ( 3.317 2.001 0.000) 3.874 10.778 ( -0.905 10.215 0.000) 10.255 10.910 ( -2.564 6.548 0.000) 7.032 11.238 ( 8.660 -2.997 0.000) 9.164 11.339 ( 6.900 -4.899 0.000) 8.462 12.068 ( -2.061 -0.039 -0.000) 2.062 12.087 ( -1.931 -1.081 0.000) 2.213 13.707 ( 1.983 1.541 0.000) 2.511 13.737 ( 2.489 -0.166 0.000) 2.494 13.805 ( 0.282 1.746 0.000) 1.768 13.835 ( 0.784 0.123 0.000) 0.794 14.107 ( -0.388 0.106 0.000) 0.402 14.122 ( -0.150 -0.527 0.000) 0.548 14.946 ( -0.154 1.158 0.000) 1.168 14.986 ( 0.573 -0.758 0.000) 0.950 15.119 ( -4.100 -2.296 0.000) 4.699 15.145 ( -3.654 -3.047 0.000) 4.758 15.440 ( 2.013 4.663 0.000) 5.079 15.462 ( 1.731 3.363 -0.000) 3.782 15.740 ( -5.168 -1.009 -0.000) 5.265 15.776 ( -4.347 -0.499 0.000) 4.375 16.082 ( -2.290 -6.308 0.000) 6.711 16.157 ( -2.667 -9.402 0.000) 9.773 27.205 ( 0.818 1.825 0.000) 2.000 27.240 ( 1.055 -0.041 0.000) 1.056 27.280 ( -0.194 1.792 0.000) 1.803 27.326 ( -0.016 -0.360 0.000) 0.361 27.492 ( 3.554 2.301 0.000) 4.234 27.568 ( 5.456 -0.910 0.000) 5.532 27.750 ( -6.439 -1.629 0.000) 6.642 27.791 ( -4.365 -3.125 0.000) 5.369 28.573 ( 0.476 0.600 -0.000) 0.766 28.582 ( 0.845 0.452 0.000) 0.958 28.602 ( -0.495 1.169 0.000) 1.269 28.622 ( -0.505 0.460 -0.000) 0.683 28.668 ( 2.343 0.134 0.000) 2.347 28.678 ( 2.780 -0.290 0.000) 2.795 28.872 ( -3.122 -1.459 -0.000) 3.446 28.879 ( -2.865 -1.752 0.000) 3.358 92.750 ( 1.428 1.591 0.000) 2.138 92.761 ( 2.154 1.613 -0.000) 2.691 92.830 ( -1.900 2.724 -0.000) 3.321 92.862 ( -1.427 2.848 0.000) 3.186 93.068 ( 6.374 -0.117 -0.000) 6.375 93.091 ( 6.216 0.002 0.000) 6.216 93.646 ( -8.725 -5.690 -0.000) 10.416 93.655 ( -8.572 -6.047 0.000) 10.490 ======================= Grid point 167 (37/40) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( -4.067 -3.547 0.000) 5.396 0.939 ( 4.067 -3.547 0.000) 5.396 1.117 ( -4.738 2.941 0.000) 5.577 1.117 ( 4.738 2.941 0.000) 5.577 1.235 ( -4.644 4.607 0.000) 6.541 1.235 ( 4.644 4.607 0.000) 6.541 1.316 ( -2.678 -0.692 0.000) 2.766 1.316 ( 2.678 -0.692 0.000) 2.766 1.396 ( -3.260 -0.954 0.000) 3.397 1.396 ( 3.260 -0.954 0.000) 3.397 1.637 ( -1.087 -1.912 0.000) 2.200 1.637 ( 1.087 -1.912 0.000) 2.200 2.163 ( -0.970 1.719 0.000) 1.974 2.163 ( 0.970 1.719 0.000) 1.974 2.405 ( -1.085 0.049 0.000) 1.086 2.405 ( 1.085 0.049 0.000) 1.086 2.538 ( -0.869 -2.821 0.000) 2.951 2.538 ( 0.869 -2.821 0.000) 2.951 3.288 ( -0.380 -0.109 0.000) 0.395 3.288 ( 0.380 -0.109 0.000) 0.395 3.529 ( -0.642 -1.706 0.000) 1.823 3.529 ( 0.642 -1.706 0.000) 1.823 3.737 ( -0.564 -1.383 0.000) 1.494 3.737 ( 0.564 -1.383 0.000) 1.494 3.861 ( -2.574 -0.115 0.000) 2.576 3.861 ( 2.574 -0.115 0.000) 2.576 3.868 ( -3.014 -0.101 -0.000) 3.016 3.868 ( 3.014 -0.101 -0.000) 3.016 5.219 ( -1.938 3.562 -0.000) 4.055 5.219 ( 1.938 3.562 0.000) 4.055 5.292 ( -3.383 2.434 0.000) 4.167 5.292 ( 3.383 2.434 0.000) 4.167 5.527 ( -1.972 -0.951 0.000) 2.189 5.527 ( 1.972 -0.951 0.000) 2.189 5.833 ( -1.325 -5.895 0.000) 6.042 5.833 ( 1.325 -5.895 0.000) 6.042 5.926 ( -1.877 -0.098 0.000) 1.880 5.926 ( 1.877 -0.098 0.000) 1.880 5.982 ( -1.351 -1.565 0.000) 2.068 5.982 ( 1.351 -1.565 0.000) 2.068 6.233 ( -0.610 -0.128 0.000) 0.623 6.233 ( 0.610 -0.128 0.000) 0.623 7.204 ( -0.798 4.369 0.000) 4.441 7.204 ( 0.798 4.369 0.000) 4.441 7.504 ( -1.470 1.159 0.000) 1.871 7.504 ( 1.470 1.159 0.000) 1.871 7.955 ( -1.827 -5.679 0.000) 5.965 7.955 ( 1.827 -5.679 0.000) 5.965 8.185 ( -1.911 2.799 0.000) 3.390 8.185 ( 1.911 2.799 0.000) 3.390 8.225 ( -3.547 -1.498 0.000) 3.850 8.225 ( 3.547 -1.498 0.000) 3.850 8.424 ( -3.462 2.282 0.000) 4.147 8.424 ( 3.462 2.282 0.000) 4.147 8.529 ( -3.716 3.281 0.000) 4.957 8.529 ( 3.716 3.281 0.000) 4.957 8.727 ( -3.724 0.130 0.000) 3.726 8.727 ( 3.724 0.130 0.000) 3.726 8.996 ( -2.727 -4.480 0.000) 5.245 8.996 ( 2.727 -4.480 0.000) 5.245 10.606 ( -0.657 4.006 0.000) 4.060 10.606 ( 0.657 4.006 0.000) 4.060 10.811 ( -4.454 8.015 0.000) 9.170 10.811 ( 4.454 8.015 0.000) 9.170 11.383 ( -3.073 -6.174 0.000) 6.896 11.383 ( 3.073 -6.174 0.000) 6.896 12.054 ( -0.762 0.217 0.000) 0.792 12.054 ( 0.762 0.217 0.000) 0.792 13.747 ( -1.319 1.488 0.000) 1.988 13.747 ( 1.319 1.488 0.000) 1.988 13.828 ( -1.315 -0.373 0.000) 1.367 13.828 ( 1.315 -0.373 0.000) 1.367 14.113 ( -0.665 0.019 0.000) 0.665 14.113 ( 0.665 0.019 0.000) 0.665 14.972 ( -1.974 0.073 0.000) 1.975 14.972 ( 1.974 0.073 0.000) 1.975 15.082 ( -1.335 -1.082 0.000) 1.719 15.082 ( 1.335 -1.082 0.000) 1.719 15.471 ( -0.724 4.056 0.000) 4.120 15.471 ( 0.724 4.056 0.000) 4.120 15.698 ( -1.655 -0.672 0.000) 1.786 15.698 ( 1.655 -0.672 0.000) 1.786 16.099 ( -2.529 -8.381 0.000) 8.754 16.099 ( 2.529 -8.381 0.000) 8.754 27.227 ( -1.178 1.283 0.000) 1.742 27.227 ( 1.178 1.283 0.000) 1.742 27.306 ( -1.553 0.888 0.000) 1.789 27.306 ( 1.553 0.888 0.000) 1.789 27.605 ( -6.420 -0.201 0.000) 6.423 27.605 ( 6.420 -0.201 0.000) 6.423 27.686 ( -5.183 -2.049 0.000) 5.573 27.686 ( 5.183 -2.049 0.000) 5.573 28.584 ( -0.538 0.888 0.000) 1.038 28.584 ( 0.538 0.888 0.000) 1.038 28.607 ( -0.821 0.379 0.000) 0.904 28.607 ( 0.821 0.379 -0.000) 0.904 28.709 ( -0.628 -0.497 0.000) 0.801 28.709 ( 0.628 -0.497 0.000) 0.801 28.835 ( -0.474 -1.131 0.000) 1.226 28.835 ( 0.474 -1.131 0.000) 1.226 92.787 ( -1.911 2.336 0.000) 3.018 92.787 ( 1.911 2.336 -0.000) 3.018 92.815 ( -2.582 2.652 -0.000) 3.701 92.815 ( 2.582 2.652 0.000) 3.701 93.167 ( -0.860 -1.036 0.000) 1.346 93.167 ( 0.860 -1.036 0.000) 1.346 93.538 ( -0.453 -5.072 0.000) 5.092 93.538 ( 0.453 -5.072 0.000) 5.092 ======================= Grid point 179 (38/40) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 3.362 3.362 -1.443) 4.969 0.874 ( 3.362 3.362 1.443) 4.969 1.199 ( 2.357 2.357 -2.607) 4.232 1.199 ( 2.357 2.357 2.607) 4.232 1.264 ( 0.935 0.935 -0.691) 1.492 1.264 ( 0.935 0.935 0.691) 1.492 1.320 ( -0.172 -0.172 -3.608) 3.616 1.320 ( -0.172 -0.172 3.608) 3.616 1.380 ( -1.947 -1.947 -0.258) 2.766 1.380 ( -1.947 -1.947 0.258) 2.766 1.599 ( -1.411 -1.411 -0.922) 2.198 1.599 ( -1.411 -1.411 0.922) 2.198 2.210 ( 0.125 0.125 -1.846) 1.855 2.210 ( 0.125 0.125 1.846) 1.855 2.396 ( 0.395 0.395 -1.979) 2.056 2.396 ( 0.395 0.395 1.979) 2.056 2.494 ( -2.185 -2.185 -1.623) 3.490 2.494 ( -2.185 -2.185 1.623) 3.490 3.292 ( -0.593 -0.593 -1.819) 2.003 3.292 ( -0.593 -0.593 1.819) 2.003 3.501 ( -2.182 -2.182 -0.152) 3.090 3.501 ( -2.182 -2.182 0.152) 3.090 3.731 ( -0.153 -0.153 -0.598) 0.636 3.731 ( -0.153 -0.153 0.598) 0.636 3.826 ( 1.597 1.597 -3.783) 4.406 3.826 ( 1.597 1.597 3.783) 4.406 3.891 ( -1.243 -1.243 -2.315) 2.907 3.891 ( -1.243 -1.243 2.315) 2.907 5.259 ( 2.959 2.959 -4.821) 6.384 5.259 ( 2.959 2.959 4.821) 6.384 5.389 ( 1.052 1.052 -1.157) 1.884 5.389 ( 1.052 1.052 1.157) 1.884 5.480 ( -0.180 -0.180 -0.013) 0.255 5.480 ( -0.180 -0.180 0.013) 0.255 5.738 ( -4.756 -4.756 -2.026) 7.024 5.738 ( -4.756 -4.756 2.026) 7.024 5.925 ( -0.172 -0.172 -3.331) 3.340 5.925 ( -0.172 -0.172 3.331) 3.340 5.965 ( -1.888 -1.888 -3.094) 4.087 5.965 ( -1.888 -1.888 3.094) 4.087 6.235 ( -0.568 -0.568 -1.772) 1.946 6.235 ( -0.568 -0.568 1.772) 1.946 7.273 ( 5.104 5.104 -2.913) 7.784 7.273 ( 5.104 5.104 2.913) 7.784 7.526 ( 0.568 0.568 -11.094) 11.123 7.526 ( 0.568 0.568 11.094) 11.123 7.807 ( -2.100 -2.100 -1.924) 3.539 7.807 ( -2.100 -2.100 1.924) 3.539 8.182 ( 2.393 2.393 -2.840) 4.418 8.182 ( 2.393 2.393 2.840) 4.418 8.248 ( 0.840 0.840 -2.378) 2.658 8.248 ( 0.840 0.840 2.378) 2.658 8.449 ( 2.435 2.435 -2.065) 4.015 8.449 ( 2.435 2.435 2.065) 4.015 8.605 ( 1.424 1.424 -0.260) 2.030 8.605 ( 1.424 1.424 0.260) 2.030 8.774 ( -4.002 -4.002 -5.562) 7.935 8.774 ( -4.002 -4.002 5.562) 7.935 8.912 ( -5.168 -5.168 -1.871) 7.545 8.912 ( -5.168 -5.168 1.871) 7.545 10.650 ( 5.261 5.261 -1.501) 7.590 10.650 ( 5.261 5.261 1.501) 7.590 10.998 ( 3.771 3.771 -7.136) 8.909 10.998 ( 3.771 3.771 7.136) 8.909 11.209 ( -2.092 -2.092 -3.237) 4.385 11.209 ( -2.092 -2.092 3.237) 4.385 12.065 ( -0.559 -0.559 -5.194) 5.254 12.065 ( -0.559 -0.559 5.194) 5.254 13.756 ( 2.170 2.170 -0.593) 3.125 13.756 ( 2.170 2.170 0.593) 3.125 13.830 ( -0.091 -0.091 -0.002) 0.128 13.830 ( -0.091 -0.091 0.002) 0.128 14.110 ( -0.251 -0.251 -0.455) 0.577 14.110 ( -0.251 -0.251 0.455) 0.577 14.972 ( 0.340 0.340 -1.290) 1.377 14.972 ( 0.340 0.340 1.290) 1.377 15.081 ( -1.786 -1.786 -1.006) 2.719 15.081 ( -1.786 -1.786 1.006) 2.719 15.535 ( 3.263 3.263 -3.589) 5.846 15.535 ( 3.263 3.263 3.589) 5.846 15.719 ( -2.901 -2.901 -5.378) 6.764 15.719 ( -2.901 -2.901 5.378) 6.764 15.954 ( -5.817 -5.817 -0.525) 8.243 15.954 ( -5.817 -5.817 0.525) 8.243 27.247 ( 1.087 1.087 -0.268) 1.561 27.247 ( 1.087 1.087 0.268) 1.561 27.321 ( 0.854 0.854 -0.138) 1.216 27.321 ( 0.854 0.854 0.138) 1.216 27.555 ( 1.842 1.842 -1.496) 3.004 27.555 ( 1.842 1.842 1.496) 3.004 27.701 ( -3.857 -3.857 -1.927) 5.785 27.701 ( -3.857 -3.857 1.927) 5.785 28.593 ( 0.885 0.885 -1.522) 1.971 28.593 ( 0.885 0.885 1.522) 1.971 28.625 ( 0.034 0.034 -1.352) 1.353 28.625 ( 0.034 0.034 1.352) 1.353 28.679 ( 0.799 0.799 -1.857) 2.174 28.679 ( 0.799 0.799 1.857) 2.174 28.834 ( -2.027 -2.027 -2.405) 3.742 28.834 ( -2.027 -2.027 2.405) 3.742 92.805 ( 2.828 2.828 -2.970) 4.982 92.805 ( 2.828 2.828 2.970) 4.982 92.892 ( 0.666 0.666 -4.852) 4.943 92.892 ( 0.666 0.666 4.852) 4.943 93.098 ( 2.045 2.045 -5.488) 6.203 93.098 ( 2.045 2.045 5.488) 6.203 93.502 ( -6.957 -6.957 -7.468) 12.352 93.502 ( -6.957 -6.957 7.468) 12.352 ======================= Grid point 181 (39/40) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( -1.161 3.122 0.000) 3.331 0.938 ( 1.161 3.122 0.000) 3.331 1.199 ( -2.548 3.904 0.000) 4.662 1.199 ( 2.548 3.904 0.000) 4.662 1.277 ( -1.416 -1.008 0.000) 1.738 1.277 ( 1.416 -1.008 0.000) 1.738 1.324 ( -1.680 1.661 -0.000) 2.363 1.324 ( 1.680 1.661 -0.000) 2.363 1.364 ( -1.942 -1.453 0.000) 2.425 1.364 ( 1.942 -1.453 0.000) 2.425 1.577 ( -0.160 -3.468 0.000) 3.471 1.577 ( 0.160 -3.468 0.000) 3.471 2.212 ( -0.422 2.710 0.000) 2.742 2.212 ( 0.422 2.710 0.000) 2.742 2.406 ( -0.958 0.041 0.000) 0.959 2.406 ( 0.958 0.041 0.000) 0.959 2.462 ( -0.729 -3.824 0.000) 3.893 2.462 ( 0.729 -3.824 0.000) 3.893 3.284 ( -0.148 -0.357 0.000) 0.386 3.284 ( 0.148 -0.357 0.000) 0.386 3.475 ( -0.088 -2.684 0.000) 2.685 3.475 ( 0.088 -2.684 0.000) 2.685 3.732 ( -0.174 0.992 0.000) 1.007 3.732 ( 0.174 0.992 0.000) 1.007 3.857 ( -1.695 -0.069 0.000) 1.697 3.857 ( 1.695 -0.069 0.000) 1.697 3.865 ( -1.451 -0.363 -0.000) 1.495 3.865 ( 1.451 -0.363 -0.000) 1.495 5.319 ( -3.251 5.471 0.000) 6.364 5.319 ( 3.251 5.471 0.000) 6.364 5.362 ( -5.410 3.813 0.000) 6.619 5.362 ( 5.410 3.813 -0.000) 6.619 5.497 ( -2.904 -1.940 0.000) 3.492 5.497 ( 2.904 -1.940 0.000) 3.492 5.677 ( -1.049 -7.982 0.000) 8.050 5.677 ( 1.049 -7.982 0.000) 8.050 5.924 ( -0.809 -0.142 0.000) 0.821 5.924 ( 0.809 -0.142 0.000) 0.821 5.941 ( -0.797 -1.715 0.000) 1.891 5.941 ( 0.797 -1.715 -0.000) 1.891 6.228 ( -0.155 -0.237 0.000) 0.284 6.228 ( 0.155 -0.237 0.000) 0.284 7.342 ( -0.771 8.216 0.000) 8.252 7.342 ( 0.771 8.216 0.000) 8.252 7.528 ( -1.523 0.879 0.000) 1.758 7.528 ( 1.523 0.879 0.000) 1.758 7.774 ( -0.998 -10.251 0.000) 10.299 7.774 ( 0.998 -10.251 0.000) 10.299 8.218 ( -0.264 0.816 -0.000) 0.857 8.218 ( 0.264 0.816 -0.000) 0.857 8.262 ( -0.567 3.504 0.000) 3.549 8.262 ( 0.567 3.504 0.000) 3.549 8.497 ( -2.167 4.412 0.000) 4.916 8.497 ( 2.167 4.412 0.000) 4.916 8.595 ( -5.065 3.010 0.000) 5.892 8.595 ( 5.065 3.010 0.000) 5.892 8.721 ( -6.981 -1.112 0.000) 7.069 8.721 ( 6.981 -1.112 0.000) 7.069 8.853 ( -3.581 -8.323 0.000) 9.061 8.853 ( 3.581 -8.323 0.000) 9.061 10.727 ( -0.468 6.666 0.000) 6.683 10.727 ( 0.468 6.666 0.000) 6.683 10.997 ( -2.805 7.725 0.000) 8.218 10.997 ( 2.805 7.725 0.000) 8.218 11.215 ( -2.212 -8.567 -0.000) 8.848 11.215 ( 2.212 -8.567 0.000) 8.848 12.058 ( -0.148 0.095 0.000) 0.176 12.058 ( 0.148 0.095 0.000) 0.176 13.791 ( -0.834 2.191 0.000) 2.344 13.791 ( 0.834 2.191 0.000) 2.344 13.821 ( -0.866 -0.212 0.000) 0.891 13.821 ( 0.866 -0.212 0.000) 0.891 14.106 ( -0.168 -0.577 0.000) 0.600 14.106 ( 0.168 -0.577 0.000) 0.600 14.977 ( -0.374 0.327 0.000) 0.497 14.977 ( 0.374 0.327 0.000) 0.497 15.061 ( -0.369 -0.640 0.000) 0.739 15.061 ( 0.369 -0.640 0.000) 0.739 15.573 ( -1.146 4.947 0.000) 5.078 15.573 ( 1.146 4.947 0.000) 5.078 15.672 ( -2.142 -1.598 0.000) 2.672 15.672 ( 2.142 -1.598 0.000) 2.672 15.896 ( -1.079 -8.945 0.000) 9.010 15.896 ( 1.079 -8.945 0.000) 9.010 27.259 ( -0.309 1.357 0.000) 1.392 27.259 ( 0.309 1.357 0.000) 1.392 27.332 ( -0.535 1.399 0.000) 1.498 27.332 ( 0.535 1.399 0.000) 1.498 27.600 ( -3.820 -0.228 0.000) 3.827 27.600 ( 3.820 -0.228 0.000) 3.827 27.632 ( -3.434 -2.614 0.000) 4.316 27.632 ( 3.434 -2.614 0.000) 4.316 28.609 ( -0.759 1.213 0.000) 1.430 28.609 ( 0.759 1.213 0.000) 1.430 28.618 ( -0.853 0.548 0.000) 1.014 28.618 ( 0.853 0.548 -0.000) 1.014 28.694 ( -0.150 -0.818 -0.000) 0.832 28.694 ( 0.150 -0.818 0.000) 0.832 28.807 ( -0.118 -1.256 0.000) 1.262 28.807 ( 0.118 -1.256 0.000) 1.262 92.857 ( -2.286 3.683 0.000) 4.335 92.857 ( 2.286 3.683 -0.000) 4.335 92.877 ( -2.747 2.597 -0.000) 3.780 92.877 ( 2.747 2.597 0.000) 3.780 93.138 ( -0.645 -1.476 -0.000) 1.611 93.138 ( 0.645 -1.476 -0.000) 1.611 93.409 ( -0.223 -5.885 0.000) 5.889 93.409 ( 0.223 -5.885 0.000) 5.889 ======================= Grid point 201 (40/40) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 0.000 0.000 0.000) 0.000 0.999 ( 0.000 0.000 0.000) 0.000 1.245 ( 0.000 0.000 -0.735) 0.735 1.245 ( 0.000 0.000 -0.734) 0.734 1.245 ( 0.000 0.000 0.735) 0.735 1.245 ( 0.000 0.000 0.735) 0.735 1.353 ( 0.000 0.000 -5.952) 5.952 1.353 ( 0.000 0.000 -5.952) 5.952 1.353 ( 0.000 0.000 5.952) 5.952 1.353 ( 0.000 0.000 5.952) 5.952 1.522 ( 0.000 0.000 0.000) 0.000 1.522 ( 0.000 0.000 0.000) 0.000 2.255 ( 0.000 0.000 0.000) 0.000 2.255 ( 0.000 0.000 0.000) 0.000 2.407 ( 0.000 0.000 -2.453) 2.453 2.407 ( 0.000 0.000 -2.453) 2.453 2.407 ( 0.000 0.000 2.453) 2.453 2.407 ( 0.000 0.000 2.453) 2.453 3.278 ( 0.000 0.000 0.000) 0.000 3.278 ( 0.000 0.000 0.000) 0.000 3.443 ( 0.000 0.000 0.000) 0.000 3.443 ( 0.000 0.000 0.000) 0.000 3.751 ( 0.000 0.000 0.000) 0.000 3.751 ( 0.000 0.000 0.000) 0.000 3.857 ( 0.000 0.000 -4.317) 4.317 3.857 ( 0.000 0.000 -4.317) 4.317 3.857 ( 0.000 0.000 4.317) 4.317 3.857 ( 0.000 0.000 4.317) 4.317 5.430 ( -0.000 -0.000 -6.122) 6.122 5.430 ( 0.000 0.000 -6.122) 6.122 5.430 ( -0.000 -0.000 6.122) 6.122 5.430 ( 0.000 0.000 6.122) 6.122 5.439 ( -0.000 -0.000 0.000) 0.000 5.439 ( -0.000 -0.000 0.000) 0.000 5.547 ( -0.000 -0.000 0.000) 0.000 5.547 ( 0.000 0.000 0.000) 0.000 5.922 ( 0.000 0.000 -4.047) 4.047 5.922 ( 0.000 0.000 -4.047) 4.047 5.922 ( 0.000 0.000 4.047) 4.047 5.922 ( 0.000 0.000 4.047) 4.047 6.225 ( 0.000 0.000 0.000) 0.000 6.225 ( 0.000 0.000 0.000) 0.000 7.538 ( -0.000 -0.000 -11.246) 11.246 7.538 ( 0.000 0.000 -11.246) 11.246 7.538 ( 0.000 0.000 11.246) 11.246 7.538 ( 0.000 0.000 11.246) 11.246 7.555 ( -0.000 -0.000 0.000) 0.000 7.555 ( 0.000 0.000 0.000) 0.000 8.231 ( 0.000 0.000 -0.000) 0.000 8.231 ( 0.000 0.000 -0.000) 0.000 8.308 ( 0.000 0.000 0.000) 0.000 8.308 ( 0.000 0.000 0.000) 0.000 8.582 ( 0.000 0.000 0.000) 0.000 8.582 ( 0.000 0.000 0.000) 0.000 8.671 ( -0.000 -0.000 0.000) 0.000 8.671 ( 0.000 0.000 0.000) 0.000 8.690 ( -0.000 -0.000 -4.147) 4.147 8.690 ( 0.000 0.000 -4.147) 4.147 8.690 ( -0.000 -0.000 4.147) 4.147 8.690 ( 0.000 0.000 4.147) 4.147 10.831 ( 0.000 0.000 0.000) 0.000 10.831 ( 0.000 0.000 0.000) 0.000 11.088 ( 0.000 0.000 -8.562) 8.562 11.088 ( 0.000 0.000 -8.562) 8.562 11.088 ( -0.000 -0.000 8.562) 8.562 11.088 ( 0.000 0.000 8.562) 8.562 12.058 ( 0.000 0.000 0.000) 0.000 12.058 ( 0.000 0.000 0.000) 0.000 13.819 ( 0.000 0.000 -0.194) 0.194 13.819 ( 0.000 0.000 -0.194) 0.194 13.819 ( 0.000 0.000 0.194) 0.194 13.819 ( 0.000 0.000 0.194) 0.194 14.097 ( 0.000 0.000 0.000) 0.000 14.097 ( 0.000 0.000 0.000) 0.000 14.981 ( 0.000 0.000 0.000) 0.000 14.981 ( 0.000 0.000 0.000) 0.000 15.056 ( 0.000 0.000 0.000) 0.000 15.056 ( 0.000 0.000 0.000) 0.000 15.648 ( 0.000 0.000 -5.133) 5.133 15.648 ( 0.000 0.000 -5.133) 5.133 15.648 ( 0.000 0.000 5.133) 5.133 15.648 ( 0.000 0.000 5.133) 5.133 15.777 ( -0.000 -0.000 0.000) 0.000 15.777 ( 0.000 0.000 0.000) 0.000 27.275 ( 0.000 0.000 0.000) 0.000 27.275 ( 0.000 0.000 0.000) 0.000 27.352 ( 0.000 0.000 0.000) 0.000 27.352 ( 0.000 0.000 0.000) 0.000 27.598 ( 0.000 0.000 -1.918) 1.918 27.598 ( 0.000 0.000 -1.918) 1.918 27.598 ( 0.000 0.000 1.918) 1.918 27.598 ( 0.000 0.000 1.918) 1.918 28.625 ( 0.000 0.000 -1.488) 1.488 28.625 ( 0.000 0.000 -1.488) 1.488 28.625 ( 0.000 0.000 1.488) 1.488 28.625 ( 0.000 0.000 1.488) 1.488 28.683 ( -0.000 -0.000 -0.000) 0.000 28.683 ( 0.000 0.000 0.000) 0.000 28.791 ( 0.000 0.000 0.000) 0.000 28.791 ( 0.000 0.000 0.000) 0.000 92.908 ( 0.000 0.000 -5.269) 5.269 92.908 ( 0.000 0.000 -5.269) 5.269 92.908 ( 0.000 0.000 5.269) 5.269 92.908 ( 0.000 0.000 5.269) 5.269 93.117 ( -0.000 -0.000 -0.000) 0.000 93.117 ( 0.000 0.000 0.000) 0.000 93.335 ( 0.000 0.000 0.000) 0.000 93.335 ( 0.000 0.000 0.000) 0.000 =================== 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 3/23328 10.0 29.683 29.683 35.448 -0.000 -0.000 0.000 3/23328 20.0 10.857 10.857 14.555 -0.000 -0.000 0.000 3/23328 30.0 6.450 6.450 8.881 -0.000 -0.000 0.000 3/23328 40.0 4.561 4.561 6.353 -0.000 -0.000 0.000 3/23328 50.0 3.514 3.514 4.915 -0.000 -0.000 0.000 3/23328 60.0 2.847 2.847 3.981 -0.000 -0.000 0.000 3/23328 70.0 2.385 2.385 3.327 -0.000 -0.000 0.000 3/23328 80.0 2.049 2.049 2.847 -0.000 -0.000 0.000 3/23328 90.0 1.794 1.794 2.481 -0.000 -0.000 0.000 3/23328 100.0 1.594 1.594 2.195 -0.000 -0.000 0.000 3/23328 110.0 1.434 1.434 1.966 -0.000 -0.000 0.000 3/23328 120.0 1.303 1.303 1.779 -0.000 -0.000 0.000 3/23328 130.0 1.195 1.195 1.625 -0.000 -0.000 0.000 3/23328 140.0 1.103 1.103 1.494 -0.000 -0.000 0.000 3/23328 150.0 1.024 1.024 1.383 -0.000 -0.000 0.000 3/23328 160.0 0.956 0.956 1.287 -0.000 -0.000 0.000 3/23328 170.0 0.897 0.897 1.204 -0.000 -0.000 0.000 3/23328 180.0 0.845 0.845 1.131 -0.000 -0.000 0.000 3/23328 190.0 0.798 0.798 1.066 -0.000 -0.000 0.000 3/23328 200.0 0.757 0.757 1.009 -0.000 -0.000 0.000 3/23328 210.0 0.719 0.719 0.957 -0.000 -0.000 0.000 3/23328 220.0 0.686 0.686 0.910 -0.000 -0.000 0.000 3/23328 230.0 0.655 0.655 0.868 -0.000 -0.000 0.000 3/23328 240.0 0.627 0.627 0.830 -0.000 -0.000 0.000 3/23328 250.0 0.601 0.601 0.794 -0.000 -0.000 0.000 3/23328 260.0 0.577 0.577 0.762 -0.000 -0.000 0.000 3/23328 270.0 0.556 0.556 0.732 -0.000 -0.000 0.000 3/23328 280.0 0.535 0.535 0.705 -0.000 -0.000 0.000 3/23328 290.0 0.516 0.516 0.679 -0.000 -0.000 0.000 3/23328 300.0 0.499 0.499 0.656 -0.000 -0.000 0.000 3/23328 310.0 0.482 0.482 0.634 -0.000 -0.000 0.000 3/23328 320.0 0.467 0.467 0.613 -0.000 -0.000 0.000 3/23328 330.0 0.453 0.453 0.594 -0.000 -0.000 0.000 3/23328 340.0 0.439 0.439 0.576 -0.000 -0.000 0.000 3/23328 350.0 0.426 0.426 0.558 -0.000 -0.000 0.000 3/23328 360.0 0.414 0.414 0.542 -0.000 -0.000 0.000 3/23328 370.0 0.403 0.403 0.527 -0.000 -0.000 0.000 3/23328 380.0 0.392 0.392 0.513 -0.000 -0.000 0.000 3/23328 390.0 0.382 0.382 0.499 -0.000 -0.000 0.000 3/23328 400.0 0.372 0.372 0.486 -0.000 -0.000 0.000 3/23328 410.0 0.363 0.363 0.474 -0.000 -0.000 0.000 3/23328 420.0 0.354 0.354 0.463 -0.000 -0.000 0.000 3/23328 430.0 0.346 0.346 0.452 -0.000 -0.000 0.000 3/23328 440.0 0.338 0.338 0.441 -0.000 -0.000 0.000 3/23328 450.0 0.330 0.330 0.431 -0.000 -0.000 0.000 3/23328 460.0 0.323 0.323 0.421 -0.000 -0.000 0.000 3/23328 470.0 0.316 0.316 0.412 -0.000 -0.000 0.000 3/23328 480.0 0.310 0.310 0.403 -0.000 -0.000 0.000 3/23328 490.0 0.303 0.303 0.395 -0.000 -0.000 0.000 3/23328 500.0 0.297 0.297 0.387 -0.000 -0.000 0.000 3/23328 510.0 0.291 0.291 0.379 -0.000 -0.000 0.000 3/23328 520.0 0.286 0.286 0.372 -0.000 -0.000 0.000 3/23328 530.0 0.280 0.280 0.365 -0.000 -0.000 0.000 3/23328 540.0 0.275 0.275 0.358 -0.000 -0.000 0.000 3/23328 550.0 0.270 0.270 0.351 -0.000 -0.000 0.000 3/23328 560.0 0.265 0.265 0.345 -0.000 -0.000 0.000 3/23328 570.0 0.260 0.260 0.339 -0.000 -0.000 0.000 3/23328 580.0 0.256 0.256 0.333 -0.000 -0.000 0.000 3/23328 590.0 0.251 0.251 0.327 -0.000 -0.000 0.000 3/23328 600.0 0.247 0.247 0.321 -0.000 -0.000 0.000 3/23328 610.0 0.243 0.243 0.316 -0.000 -0.000 0.000 3/23328 620.0 0.239 0.239 0.311 -0.000 -0.000 0.000 3/23328 630.0 0.235 0.235 0.306 -0.000 -0.000 0.000 3/23328 640.0 0.232 0.232 0.301 -0.000 -0.000 0.000 3/23328 650.0 0.228 0.228 0.296 -0.000 -0.000 0.000 3/23328 660.0 0.224 0.224 0.292 -0.000 -0.000 0.000 3/23328 670.0 0.221 0.221 0.287 -0.000 -0.000 0.000 3/23328 680.0 0.218 0.218 0.283 -0.000 -0.000 0.000 3/23328 690.0 0.215 0.215 0.279 -0.000 -0.000 0.000 3/23328 700.0 0.212 0.212 0.275 -0.000 -0.000 0.000 3/23328 710.0 0.209 0.209 0.271 -0.000 -0.000 0.000 3/23328 720.0 0.206 0.206 0.267 -0.000 -0.000 0.000 3/23328 730.0 0.203 0.203 0.263 -0.000 -0.000 0.000 3/23328 740.0 0.200 0.200 0.260 -0.000 -0.000 0.000 3/23328 750.0 0.197 0.197 0.256 -0.000 -0.000 0.000 3/23328 760.0 0.195 0.195 0.253 -0.000 -0.000 0.000 3/23328 770.0 0.192 0.192 0.249 -0.000 -0.000 0.000 3/23328 780.0 0.190 0.190 0.246 -0.000 -0.000 0.000 3/23328 790.0 0.187 0.187 0.243 -0.000 -0.000 0.000 3/23328 800.0 0.185 0.185 0.240 -0.000 -0.000 0.000 3/23328 810.0 0.183 0.183 0.237 -0.000 -0.000 0.000 3/23328 820.0 0.180 0.180 0.234 -0.000 -0.000 0.000 3/23328 830.0 0.178 0.178 0.231 -0.000 -0.000 0.000 3/23328 840.0 0.176 0.176 0.228 -0.000 -0.000 0.000 3/23328 850.0 0.174 0.174 0.226 -0.000 -0.000 0.000 3/23328 860.0 0.172 0.172 0.223 -0.000 -0.000 0.000 3/23328 870.0 0.170 0.170 0.220 -0.000 -0.000 0.000 3/23328 880.0 0.168 0.168 0.218 -0.000 -0.000 0.000 3/23328 890.0 0.166 0.166 0.215 -0.000 -0.000 0.000 3/23328 900.0 0.164 0.164 0.213 -0.000 -0.000 0.000 3/23328 910.0 0.162 0.162 0.211 -0.000 -0.000 0.000 3/23328 920.0 0.161 0.161 0.208 -0.000 -0.000 0.000 3/23328 930.0 0.159 0.159 0.206 -0.000 -0.000 0.000 3/23328 940.0 0.157 0.157 0.204 -0.000 -0.000 0.000 3/23328 950.0 0.156 0.156 0.202 -0.000 -0.000 0.000 3/23328 960.0 0.154 0.154 0.199 -0.000 -0.000 0.000 3/23328 970.0 0.152 0.152 0.197 -0.000 -0.000 0.000 3/23328 980.0 0.151 0.151 0.195 -0.000 -0.000 0.000 3/23328 990.0 0.149 0.149 0.193 -0.000 -0.000 0.000 3/23328 1000.0 0.148 0.148 0.191 -0.000 -0.000 0.000 3/23328 Thermal conductivity related properties were written into "kappa-m666.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:36:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|