----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:38:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.433419170000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.803022950000003 0.000000000000000 c 0.000000000000000 0.000000000000000 7.605063110000000 Atomic positions (fractional): *1 Sn 0.06299290303958 0.25000000000000 0.50112457175217 118.710 2 Sn 0.93700709696042 0.75000000000000 0.49887542824783 118.710 3 Sn 0.56299290303958 0.25000000000000 0.99887542824783 118.710 4 Sn 0.43700709696042 0.75000000000000 0.00112457175217 118.710 *5 Te 0.87182894534983 0.75000000000000 0.14883425138098 127.600 6 Te 0.62817105465017 0.25000000000000 0.64883425138098 127.600 7 Te 0.12817105465017 0.25000000000000 0.85116574861902 127.600 8 Te 0.37182894534983 0.75000000000000 0.35116574861902 127.600 *9 Te 0.27215764123573 0.75000000000000 0.74574179983765 127.600 10 Te 0.77215764123573 0.75000000000000 0.75425820016235 127.600 11 Te 0.22784235876427 0.25000000000000 0.24574179983766 127.600 12 Te 0.72784235876427 0.25000000000000 0.25425820016235 127.600 *13 Te 0.57566503590578 0.56920902736028 0.90619445127907 127.600 14 Te 0.92433496409422 0.43079097263972 0.40619445127907 127.600 15 Te 0.42433496409422 0.06920902736028 0.09380554872093 127.600 16 Te 0.07566503590578 0.93079097263972 0.59380554872093 127.600 17 Te 0.42433496409422 0.43079097263972 0.09380554872093 127.600 18 Te 0.07566503590578 0.56920902736028 0.59380554872093 127.600 19 Te 0.57566503590578 0.93079097263972 0.90619445127907 127.600 20 Te 0.92433496409422 0.06920902736028 0.40619445127907 127.600 *21 Cs 0.85649369472036 0.05710290477872 0.89508140043963 132.905 22 Cs 0.64350630527964 0.94289709522128 0.39508140043962 132.905 23 Cs 0.14350630527964 0.55710290477872 0.10491859956037 132.905 24 Cs 0.35649369472037 0.44289709522128 0.60491859956037 132.905 25 Cs 0.14350630527964 0.94289709522128 0.10491859956037 132.905 26 Cs 0.35649369472037 0.05710290477872 0.60491859956037 132.905 27 Cs 0.85649369472036 0.44289709522128 0.89508140043963 132.905 28 Cs 0.64350630527964 0.55710290477872 0.39508140043962 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.433419170000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.803022950000003 0.000000000000000 c 0.000000000000000 0.000000000000000 7.605063110000000 Atomic positions (fractional): *1 Sn 0.06299290303958 0.25000000000000 0.50112457175217 118.710 > 1 2 Sn 0.93700709696042 0.75000000000000 0.49887542824783 118.710 > 2 3 Sn 0.56299290303958 0.25000000000000 0.99887542824783 118.710 > 3 4 Sn 0.43700709696042 0.75000000000000 0.00112457175217 118.710 > 4 *5 Te 0.87182894534983 0.75000000000000 0.14883425138098 127.600 > 5 6 Te 0.62817105465017 0.25000000000000 0.64883425138098 127.600 > 6 7 Te 0.12817105465017 0.25000000000000 0.85116574861902 127.600 > 7 8 Te 0.37182894534983 0.75000000000000 0.35116574861902 127.600 > 8 *9 Te 0.27215764123573 0.75000000000000 0.74574179983765 127.600 > 9 10 Te 0.77215764123573 0.75000000000000 0.75425820016235 127.600 > 10 11 Te 0.22784235876427 0.25000000000000 0.24574179983766 127.600 > 11 12 Te 0.72784235876427 0.25000000000000 0.25425820016235 127.600 > 12 *13 Te 0.57566503590578 0.56920902736028 0.90619445127907 127.600 > 13 14 Te 0.92433496409422 0.43079097263972 0.40619445127907 127.600 > 14 15 Te 0.42433496409422 0.06920902736028 0.09380554872093 127.600 > 15 16 Te 0.07566503590578 0.93079097263972 0.59380554872093 127.600 > 16 17 Te 0.42433496409422 0.43079097263972 0.09380554872093 127.600 > 17 18 Te 0.07566503590578 0.56920902736028 0.59380554872093 127.600 > 18 19 Te 0.57566503590578 0.93079097263972 0.90619445127907 127.600 > 19 20 Te 0.92433496409422 0.06920902736028 0.40619445127907 127.600 > 20 *21 Cs 0.85649369472036 0.05710290477872 0.89508140043963 132.905 > 21 22 Cs 0.64350630527964 0.94289709522128 0.39508140043962 132.905 > 22 23 Cs 0.14350630527964 0.55710290477872 0.10491859956037 132.905 > 23 24 Cs 0.35649369472037 0.44289709522128 0.60491859956037 132.905 > 24 25 Cs 0.14350630527964 0.94289709522128 0.10491859956037 132.905 > 25 26 Cs 0.35649369472037 0.05710290477872 0.60491859956037 132.905 > 26 27 Cs 0.85649369472036 0.44289709522128 0.89508140043963 132.905 > 27 28 Cs 0.64350630527964 0.55710290477872 0.39508140043962 132.905 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.433419170000001 0.000000000000000 0.000000000000000 b 0.000000000000000 23.606045900000005 0.000000000000000 c 0.000000000000000 0.000000000000000 15.210126219999999 Atomic positions (fractional): *1 Sn 0.06299290303958 0.12500000000000 0.25056228587608 118.710 > 1 2 Sn 0.06299290303958 0.62500000000000 0.25056228587608 118.710 > 1 3 Sn 0.06299290303958 0.12500000000000 0.75056228587608 118.710 > 1 4 Sn 0.06299290303958 0.62500000000000 0.75056228587608 118.710 > 1 5 Sn 0.93700709696042 0.37500000000000 0.24943771412392 118.710 > 2 6 Sn 0.93700709696042 0.87500000000000 0.24943771412392 118.710 > 2 7 Sn 0.93700709696042 0.37500000000000 0.74943771412392 118.710 > 2 8 Sn 0.93700709696042 0.87500000000000 0.74943771412392 118.710 > 2 9 Sn 0.56299290303958 0.12500000000000 0.49943771412392 118.710 > 3 10 Sn 0.56299290303958 0.62500000000000 0.49943771412392 118.710 > 3 11 Sn 0.56299290303958 0.12500000000000 0.99943771412392 118.710 > 3 12 Sn 0.56299290303958 0.62500000000000 0.99943771412392 118.710 > 3 13 Sn 0.43700709696042 0.37500000000000 0.00056228587608 118.710 > 4 14 Sn 0.43700709696042 0.87500000000000 0.00056228587608 118.710 > 4 15 Sn 0.43700709696042 0.37500000000000 0.50056228587608 118.710 > 4 16 Sn 0.43700709696042 0.87500000000000 0.50056228587608 118.710 > 4 *17 Te 0.87182894534983 0.37500000000000 0.07441712569049 127.600 > 5 18 Te 0.87182894534983 0.87500000000000 0.07441712569049 127.600 > 5 19 Te 0.87182894534983 0.37500000000000 0.57441712569049 127.600 > 5 20 Te 0.87182894534983 0.87500000000000 0.57441712569049 127.600 > 5 21 Te 0.62817105465017 0.12500000000000 0.32441712569049 127.600 > 6 22 Te 0.62817105465017 0.62500000000000 0.32441712569049 127.600 > 6 23 Te 0.62817105465017 0.12500000000000 0.82441712569049 127.600 > 6 24 Te 0.62817105465017 0.62500000000000 0.82441712569049 127.600 > 6 25 Te 0.12817105465017 0.12500000000000 0.42558287430951 127.600 > 7 26 Te 0.12817105465017 0.62500000000000 0.42558287430951 127.600 > 7 27 Te 0.12817105465017 0.12500000000000 0.92558287430951 127.600 > 7 28 Te 0.12817105465017 0.62500000000000 0.92558287430951 127.600 > 7 29 Te 0.37182894534983 0.37500000000000 0.17558287430951 127.600 > 8 30 Te 0.37182894534983 0.87500000000000 0.17558287430951 127.600 > 8 31 Te 0.37182894534983 0.37500000000000 0.67558287430951 127.600 > 8 32 Te 0.37182894534983 0.87500000000000 0.67558287430951 127.600 > 8 *33 Te 0.27215764123573 0.37500000000000 0.37287089991883 127.600 > 9 34 Te 0.27215764123573 0.87500000000000 0.37287089991883 127.600 > 9 35 Te 0.27215764123573 0.37500000000000 0.87287089991883 127.600 > 9 36 Te 0.27215764123573 0.87500000000000 0.87287089991883 127.600 > 9 37 Te 0.77215764123573 0.37500000000000 0.37712910008117 127.600 > 10 38 Te 0.77215764123573 0.87500000000000 0.37712910008117 127.600 > 10 39 Te 0.77215764123573 0.37500000000000 0.87712910008117 127.600 > 10 40 Te 0.77215764123573 0.87500000000000 0.87712910008117 127.600 > 10 41 Te 0.22784235876427 0.12500000000000 0.12287089991883 127.600 > 11 42 Te 0.22784235876427 0.62500000000000 0.12287089991883 127.600 > 11 43 Te 0.22784235876427 0.12500000000000 0.62287089991883 127.600 > 11 44 Te 0.22784235876427 0.62500000000000 0.62287089991883 127.600 > 11 45 Te 0.72784235876427 0.12500000000000 0.12712910008117 127.600 > 12 46 Te 0.72784235876427 0.62500000000000 0.12712910008117 127.600 > 12 47 Te 0.72784235876427 0.12500000000000 0.62712910008117 127.600 > 12 48 Te 0.72784235876427 0.62500000000000 0.62712910008117 127.600 > 12 *49 Te 0.57566503590578 0.28460451368014 0.45309722563953 127.600 > 13 50 Te 0.57566503590578 0.78460451368014 0.45309722563953 127.600 > 13 51 Te 0.57566503590578 0.28460451368014 0.95309722563953 127.600 > 13 52 Te 0.57566503590578 0.78460451368014 0.95309722563953 127.600 > 13 53 Te 0.92433496409422 0.21539548631986 0.20309722563953 127.600 > 14 54 Te 0.92433496409422 0.71539548631986 0.20309722563953 127.600 > 14 55 Te 0.92433496409422 0.21539548631986 0.70309722563953 127.600 > 14 56 Te 0.92433496409422 0.71539548631986 0.70309722563953 127.600 > 14 57 Te 0.42433496409422 0.03460451368014 0.04690277436047 127.600 > 15 58 Te 0.42433496409422 0.53460451368014 0.04690277436047 127.600 > 15 59 Te 0.42433496409422 0.03460451368014 0.54690277436047 127.600 > 15 60 Te 0.42433496409422 0.53460451368014 0.54690277436047 127.600 > 15 61 Te 0.07566503590578 0.46539548631986 0.29690277436047 127.600 > 16 62 Te 0.07566503590578 0.96539548631986 0.29690277436047 127.600 > 16 63 Te 0.07566503590578 0.46539548631986 0.79690277436047 127.600 > 16 64 Te 0.07566503590578 0.96539548631986 0.79690277436047 127.600 > 16 65 Te 0.42433496409422 0.21539548631986 0.04690277436047 127.600 > 17 66 Te 0.42433496409422 0.71539548631986 0.04690277436047 127.600 > 17 67 Te 0.42433496409422 0.21539548631986 0.54690277436047 127.600 > 17 68 Te 0.42433496409422 0.71539548631986 0.54690277436047 127.600 > 17 69 Te 0.07566503590578 0.28460451368014 0.29690277436047 127.600 > 18 70 Te 0.07566503590578 0.78460451368014 0.29690277436047 127.600 > 18 71 Te 0.07566503590578 0.28460451368014 0.79690277436047 127.600 > 18 72 Te 0.07566503590578 0.78460451368014 0.79690277436047 127.600 > 18 73 Te 0.57566503590578 0.46539548631986 0.45309722563953 127.600 > 19 74 Te 0.57566503590578 0.96539548631986 0.45309722563953 127.600 > 19 75 Te 0.57566503590578 0.46539548631986 0.95309722563953 127.600 > 19 76 Te 0.57566503590578 0.96539548631986 0.95309722563953 127.600 > 19 77 Te 0.92433496409422 0.03460451368014 0.20309722563953 127.600 > 20 78 Te 0.92433496409422 0.53460451368014 0.20309722563953 127.600 > 20 79 Te 0.92433496409422 0.03460451368014 0.70309722563953 127.600 > 20 80 Te 0.92433496409422 0.53460451368014 0.70309722563953 127.600 > 20 *81 Cs 0.85649369472036 0.02855145238936 0.44754070021981 132.905 > 21 82 Cs 0.85649369472036 0.52855145238936 0.44754070021981 132.905 > 21 83 Cs 0.85649369472036 0.02855145238936 0.94754070021981 132.905 > 21 84 Cs 0.85649369472036 0.52855145238936 0.94754070021981 132.905 > 21 85 Cs 0.64350630527964 0.47144854761064 0.19754070021981 132.905 > 22 86 Cs 0.64350630527964 0.97144854761064 0.19754070021981 132.905 > 22 87 Cs 0.64350630527964 0.47144854761064 0.69754070021981 132.905 > 22 88 Cs 0.64350630527964 0.97144854761064 0.69754070021981 132.905 > 22 89 Cs 0.14350630527964 0.27855145238936 0.05245929978019 132.905 > 23 90 Cs 0.14350630527964 0.77855145238936 0.05245929978019 132.905 > 23 91 Cs 0.14350630527964 0.27855145238936 0.55245929978019 132.905 > 23 92 Cs 0.14350630527964 0.77855145238936 0.55245929978019 132.905 > 23 93 Cs 0.35649369472037 0.22144854761064 0.30245929978019 132.905 > 24 94 Cs 0.35649369472037 0.72144854761064 0.30245929978019 132.905 > 24 95 Cs 0.35649369472037 0.22144854761064 0.80245929978019 132.905 > 24 96 Cs 0.35649369472037 0.72144854761064 0.80245929978019 132.905 > 24 97 Cs 0.14350630527964 0.47144854761064 0.05245929978019 132.905 > 25 98 Cs 0.14350630527964 0.97144854761064 0.05245929978019 132.905 > 25 99 Cs 0.14350630527964 0.47144854761064 0.55245929978019 132.905 > 25 100 Cs 0.14350630527964 0.97144854761064 0.55245929978019 132.905 > 25 101 Cs 0.35649369472037 0.02855145238936 0.30245929978019 132.905 > 26 102 Cs 0.35649369472037 0.52855145238936 0.30245929978019 132.905 > 26 103 Cs 0.35649369472037 0.02855145238936 0.80245929978019 132.905 > 26 104 Cs 0.35649369472037 0.52855145238936 0.80245929978019 132.905 > 26 105 Cs 0.85649369472036 0.22144854761064 0.44754070021981 132.905 > 27 106 Cs 0.85649369472036 0.72144854761064 0.44754070021981 132.905 > 27 107 Cs 0.85649369472036 0.22144854761064 0.94754070021981 132.905 > 27 108 Cs 0.85649369472036 0.72144854761064 0.94754070021981 132.905 > 27 109 Cs 0.64350630527964 0.27855145238936 0.19754070021981 132.905 > 28 110 Cs 0.64350630527964 0.77855145238936 0.19754070021981 132.905 > 28 111 Cs 0.64350630527964 0.27855145238936 0.69754070021981 132.905 > 28 112 Cs 0.64350630527964 0.77855145238936 0.69754070021981 132.905 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.3406591 0.0000000 0.0000000 0.0000000 11.4813292 0.0000000 0.0000000 0.0000000 15.0456113 -------------------------- Born effective charges -------------------------- 1 Sn 3.2448191 0.0000000 -1.3818574 0.0000000 2.7954890 0.0000000 -3.3111166 0.0000000 2.2644735 2 Sn 3.2448191 0.0000000 -1.3818574 0.0000000 2.7954890 0.0000000 -3.3111166 0.0000000 2.2644735 3 Sn 3.2448191 0.0000000 1.3818574 0.0000000 2.7954890 0.0000000 3.3111166 0.0000000 2.2644735 4 Sn 3.2448191 0.0000000 1.3818574 0.0000000 2.7954890 0.0000000 3.3111166 0.0000000 2.2644735 5 Te -1.3874724 0.0000000 1.2329001 0.0000000 -2.3665395 0.0000000 3.1474487 0.0000000 2.3578311 6 Te -1.3874724 0.0000000 -1.2329001 0.0000000 -2.3665395 0.0000000 -3.1474487 0.0000000 2.3578311 7 Te -1.3874724 0.0000000 1.2329001 0.0000000 -2.3665395 0.0000000 3.1474487 0.0000000 2.3578311 8 Te -1.3874724 0.0000000 -1.2329001 0.0000000 -2.3665395 0.0000000 -3.1474487 0.0000000 2.3578311 9 Te -2.7808083 0.0000000 -1.2089231 0.0000000 -1.2386783 0.0000000 -1.4303334 0.0000000 -5.1051134 10 Te -2.7808083 0.0000000 1.2089231 0.0000000 -1.2386783 0.0000000 1.4303334 0.0000000 -5.1051134 11 Te -2.7808083 0.0000000 1.2089231 0.0000000 -1.2386783 0.0000000 1.4303334 0.0000000 -5.1051134 12 Te -2.7808083 0.0000000 -1.2089231 0.0000000 -1.2386783 0.0000000 -1.4303334 0.0000000 -5.1051134 13 Te -0.8918760 1.3747251 -0.3616497 2.2574880 -0.9969911 -0.4059007 -0.5613186 -0.2631212 -1.1953455 14 Te -0.8918760 1.3747251 0.3616497 2.2574880 -0.9969911 0.4059007 0.5613186 0.2631212 -1.1953455 15 Te -0.8918760 -1.3747251 -0.3616497 -2.2574880 -0.9969911 0.4059007 -0.5613186 0.2631212 -1.1953455 16 Te -0.8918760 -1.3747251 0.3616497 -2.2574880 -0.9969911 -0.4059007 0.5613186 -0.2631212 -1.1953455 17 Te -0.8918760 1.3747251 -0.3616497 2.2574880 -0.9969911 -0.4059007 -0.5613186 -0.2631212 -1.1953455 18 Te -0.8918760 1.3747251 0.3616497 2.2574880 -0.9969911 0.4059007 0.5613186 0.2631212 -1.1953455 19 Te -0.8918760 -1.3747251 -0.3616497 -2.2574880 -0.9969911 0.4059007 -0.5613186 0.2631212 -1.1953455 20 Te -0.8918760 -1.3747251 0.3616497 -2.2574880 -0.9969911 -0.4059007 0.5613186 -0.2631212 -1.1953455 21 Cs 1.3536068 0.2418806 0.0620848 0.0352238 1.4018554 -0.0809743 -0.5619667 -0.1304942 1.4367499 22 Cs 1.3536068 0.2418806 -0.0620848 0.0352238 1.4018554 0.0809743 0.5619667 0.1304942 1.4367499 23 Cs 1.3536068 -0.2418806 0.0620848 -0.0352238 1.4018554 0.0809743 -0.5619667 0.1304942 1.4367499 24 Cs 1.3536068 -0.2418806 -0.0620848 -0.0352238 1.4018554 -0.0809743 0.5619667 -0.1304942 1.4367499 25 Cs 1.3536068 0.2418806 0.0620848 0.0352238 1.4018554 -0.0809743 -0.5619667 -0.1304942 1.4367499 26 Cs 1.3536068 0.2418806 -0.0620848 0.0352238 1.4018554 0.0809743 0.5619667 0.1304942 1.4367499 27 Cs 1.3536068 -0.2418806 0.0620848 -0.0352238 1.4018554 0.0809743 -0.5619667 0.1304942 1.4367499 28 Cs 1.3536068 -0.2418806 -0.0620848 -0.0352238 1.4018554 -0.0809743 0.5619667 -0.1304942 1.4367499 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1887 Number of blocks in projector: 1887 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 428 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 356 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 356 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 249 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 249 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 249 Use standard eigh solver. Tree of FC basis block matrices: - (1887, 1854), data: False |-- (249, 244), data: True |-- (249, 244), data: True |-- (249, 244), data: True |-- (356, 352), data: True |-- (356, 352), data: True |-- (428, 418), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.470 Solver_block: 200 / 480 - Time: 3.448 Solver_block: 300 / 480 - Time: 3.314 Solver_block: 400 / 480 - Time: 3.269 Solver_block: 480 / 480 - Time: 2.636 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 16.245 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1887 Number of blocks in projector: 1887 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 428 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 356 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 356 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 249 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 249 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 249 Use standard eigh solver. Tree of FC basis block matrices: - (1887, 1854), data: False |-- (249, 244), data: True |-- (249, 244), data: True |-- (249, 244), data: True |-- (356, 352), data: True |-- (356, 352), data: True |-- (428, 418), 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 07:39:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:39:20]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.433419170000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.803022950000003 0.000000000000000 c 0.000000000000000 0.000000000000000 7.605063110000000 Atomic positions (fractional): 1 Sn 0.06299290303958 0.25000000000000 0.50112457175217 118.710 2 Sn 0.93700709696042 0.75000000000000 0.49887542824783 118.710 3 Sn 0.56299290303958 0.25000000000000 0.99887542824783 118.710 4 Sn 0.43700709696042 0.75000000000000 0.00112457175217 118.710 5 Te 0.87182894534983 0.75000000000000 0.14883425138098 127.600 6 Te 0.62817105465017 0.25000000000000 0.64883425138098 127.600 7 Te 0.12817105465017 0.25000000000000 0.85116574861902 127.600 8 Te 0.37182894534983 0.75000000000000 0.35116574861902 127.600 9 Te 0.27215764123573 0.75000000000000 0.74574179983765 127.600 10 Te 0.77215764123573 0.75000000000000 0.75425820016235 127.600 11 Te 0.22784235876427 0.25000000000000 0.24574179983766 127.600 12 Te 0.72784235876427 0.25000000000000 0.25425820016235 127.600 13 Te 0.57566503590578 0.56920902736028 0.90619445127907 127.600 14 Te 0.92433496409422 0.43079097263972 0.40619445127907 127.600 15 Te 0.42433496409422 0.06920902736028 0.09380554872093 127.600 16 Te 0.07566503590578 0.93079097263972 0.59380554872093 127.600 17 Te 0.42433496409422 0.43079097263972 0.09380554872093 127.600 18 Te 0.07566503590578 0.56920902736028 0.59380554872093 127.600 19 Te 0.57566503590578 0.93079097263972 0.90619445127907 127.600 20 Te 0.92433496409422 0.06920902736028 0.40619445127907 127.600 21 Cs 0.85649369472036 0.05710290477872 0.89508140043963 132.905 22 Cs 0.64350630527964 0.94289709522128 0.39508140043962 132.905 23 Cs 0.14350630527964 0.55710290477872 0.10491859956037 132.905 24 Cs 0.35649369472037 0.44289709522128 0.60491859956037 132.905 25 Cs 0.14350630527964 0.94289709522128 0.10491859956037 132.905 26 Cs 0.35649369472037 0.05710290477872 0.60491859956037 132.905 27 Cs 0.85649369472036 0.44289709522128 0.89508140043963 132.905 28 Cs 0.64350630527964 0.55710290477872 0.39508140043962 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.433419170000001 0.000000000000000 0.000000000000000 b 0.000000000000000 23.606045900000005 0.000000000000000 c 0.000000000000000 0.000000000000000 15.210126219999999 Atomic positions (fractional): 1 Sn 0.06299290303958 0.12500000000000 0.25056228587608 118.710 > 1 2 Sn 0.06299290303958 0.62500000000000 0.25056228587608 118.710 > 1 3 Sn 0.06299290303958 0.12500000000000 0.75056228587608 118.710 > 1 4 Sn 0.06299290303958 0.62500000000000 0.75056228587608 118.710 > 1 5 Sn 0.93700709696042 0.37500000000000 0.24943771412392 118.710 > 5 6 Sn 0.93700709696042 0.87500000000000 0.24943771412392 118.710 > 5 7 Sn 0.93700709696042 0.37500000000000 0.74943771412392 118.710 > 5 8 Sn 0.93700709696042 0.87500000000000 0.74943771412392 118.710 > 5 9 Sn 0.56299290303958 0.12500000000000 0.49943771412392 118.710 > 9 10 Sn 0.56299290303958 0.62500000000000 0.49943771412392 118.710 > 9 11 Sn 0.56299290303958 0.12500000000000 0.99943771412392 118.710 > 9 12 Sn 0.56299290303958 0.62500000000000 0.99943771412392 118.710 > 9 13 Sn 0.43700709696042 0.37500000000000 0.00056228587608 118.710 > 13 14 Sn 0.43700709696042 0.87500000000000 0.00056228587608 118.710 > 13 15 Sn 0.43700709696042 0.37500000000000 0.50056228587608 118.710 > 13 16 Sn 0.43700709696042 0.87500000000000 0.50056228587608 118.710 > 13 17 Te 0.87182894534983 0.37500000000000 0.07441712569049 127.600 > 17 18 Te 0.87182894534983 0.87500000000000 0.07441712569049 127.600 > 17 19 Te 0.87182894534983 0.37500000000000 0.57441712569049 127.600 > 17 20 Te 0.87182894534983 0.87500000000000 0.57441712569049 127.600 > 17 21 Te 0.62817105465017 0.12500000000000 0.32441712569049 127.600 > 21 22 Te 0.62817105465017 0.62500000000000 0.32441712569049 127.600 > 21 23 Te 0.62817105465017 0.12500000000000 0.82441712569049 127.600 > 21 24 Te 0.62817105465017 0.62500000000000 0.82441712569049 127.600 > 21 25 Te 0.12817105465017 0.12500000000000 0.42558287430951 127.600 > 25 26 Te 0.12817105465017 0.62500000000000 0.42558287430951 127.600 > 25 27 Te 0.12817105465017 0.12500000000000 0.92558287430951 127.600 > 25 28 Te 0.12817105465017 0.62500000000000 0.92558287430951 127.600 > 25 29 Te 0.37182894534983 0.37500000000000 0.17558287430951 127.600 > 29 30 Te 0.37182894534983 0.87500000000000 0.17558287430951 127.600 > 29 31 Te 0.37182894534983 0.37500000000000 0.67558287430951 127.600 > 29 32 Te 0.37182894534983 0.87500000000000 0.67558287430951 127.600 > 29 33 Te 0.27215764123573 0.37500000000000 0.37287089991883 127.600 > 33 34 Te 0.27215764123573 0.87500000000000 0.37287089991883 127.600 > 33 35 Te 0.27215764123573 0.37500000000000 0.87287089991883 127.600 > 33 36 Te 0.27215764123573 0.87500000000000 0.87287089991883 127.600 > 33 37 Te 0.77215764123573 0.37500000000000 0.37712910008117 127.600 > 37 38 Te 0.77215764123573 0.87500000000000 0.37712910008117 127.600 > 37 39 Te 0.77215764123573 0.37500000000000 0.87712910008117 127.600 > 37 40 Te 0.77215764123573 0.87500000000000 0.87712910008117 127.600 > 37 41 Te 0.22784235876427 0.12500000000000 0.12287089991883 127.600 > 41 42 Te 0.22784235876427 0.62500000000000 0.12287089991883 127.600 > 41 43 Te 0.22784235876427 0.12500000000000 0.62287089991883 127.600 > 41 44 Te 0.22784235876427 0.62500000000000 0.62287089991883 127.600 > 41 45 Te 0.72784235876427 0.12500000000000 0.12712910008117 127.600 > 45 46 Te 0.72784235876427 0.62500000000000 0.12712910008117 127.600 > 45 47 Te 0.72784235876427 0.12500000000000 0.62712910008117 127.600 > 45 48 Te 0.72784235876427 0.62500000000000 0.62712910008117 127.600 > 45 49 Te 0.57566503590578 0.28460451368014 0.45309722563953 127.600 > 49 50 Te 0.57566503590578 0.78460451368014 0.45309722563953 127.600 > 49 51 Te 0.57566503590578 0.28460451368014 0.95309722563953 127.600 > 49 52 Te 0.57566503590578 0.78460451368014 0.95309722563953 127.600 > 49 53 Te 0.92433496409422 0.21539548631986 0.20309722563953 127.600 > 53 54 Te 0.92433496409422 0.71539548631986 0.20309722563953 127.600 > 53 55 Te 0.92433496409422 0.21539548631986 0.70309722563953 127.600 > 53 56 Te 0.92433496409422 0.71539548631986 0.70309722563953 127.600 > 53 57 Te 0.42433496409422 0.03460451368014 0.04690277436047 127.600 > 57 58 Te 0.42433496409422 0.53460451368014 0.04690277436047 127.600 > 57 59 Te 0.42433496409422 0.03460451368014 0.54690277436047 127.600 > 57 60 Te 0.42433496409422 0.53460451368014 0.54690277436047 127.600 > 57 61 Te 0.07566503590578 0.46539548631986 0.29690277436047 127.600 > 61 62 Te 0.07566503590578 0.96539548631986 0.29690277436047 127.600 > 61 63 Te 0.07566503590578 0.46539548631986 0.79690277436047 127.600 > 61 64 Te 0.07566503590578 0.96539548631986 0.79690277436047 127.600 > 61 65 Te 0.42433496409422 0.21539548631986 0.04690277436047 127.600 > 65 66 Te 0.42433496409422 0.71539548631986 0.04690277436047 127.600 > 65 67 Te 0.42433496409422 0.21539548631986 0.54690277436047 127.600 > 65 68 Te 0.42433496409422 0.71539548631986 0.54690277436047 127.600 > 65 69 Te 0.07566503590578 0.28460451368014 0.29690277436047 127.600 > 69 70 Te 0.07566503590578 0.78460451368014 0.29690277436047 127.600 > 69 71 Te 0.07566503590578 0.28460451368014 0.79690277436047 127.600 > 69 72 Te 0.07566503590578 0.78460451368014 0.79690277436047 127.600 > 69 73 Te 0.57566503590578 0.46539548631986 0.45309722563953 127.600 > 73 74 Te 0.57566503590578 0.96539548631986 0.45309722563953 127.600 > 73 75 Te 0.57566503590578 0.46539548631986 0.95309722563953 127.600 > 73 76 Te 0.57566503590578 0.96539548631986 0.95309722563953 127.600 > 73 77 Te 0.92433496409422 0.03460451368014 0.20309722563953 127.600 > 77 78 Te 0.92433496409422 0.53460451368014 0.20309722563953 127.600 > 77 79 Te 0.92433496409422 0.03460451368014 0.70309722563953 127.600 > 77 80 Te 0.92433496409422 0.53460451368014 0.70309722563953 127.600 > 77 81 Cs 0.85649369472036 0.02855145238936 0.44754070021981 132.905 > 81 82 Cs 0.85649369472036 0.52855145238936 0.44754070021981 132.905 > 81 83 Cs 0.85649369472036 0.02855145238936 0.94754070021981 132.905 > 81 84 Cs 0.85649369472036 0.52855145238936 0.94754070021981 132.905 > 81 85 Cs 0.64350630527964 0.47144854761064 0.19754070021981 132.905 > 85 86 Cs 0.64350630527964 0.97144854761064 0.19754070021981 132.905 > 85 87 Cs 0.64350630527964 0.47144854761064 0.69754070021981 132.905 > 85 88 Cs 0.64350630527964 0.97144854761064 0.69754070021981 132.905 > 85 89 Cs 0.14350630527964 0.27855145238936 0.05245929978019 132.905 > 89 90 Cs 0.14350630527964 0.77855145238936 0.05245929978019 132.905 > 89 91 Cs 0.14350630527964 0.27855145238936 0.55245929978019 132.905 > 89 92 Cs 0.14350630527964 0.77855145238936 0.55245929978019 132.905 > 89 93 Cs 0.35649369472037 0.22144854761064 0.30245929978019 132.905 > 93 94 Cs 0.35649369472037 0.72144854761064 0.30245929978019 132.905 > 93 95 Cs 0.35649369472037 0.22144854761064 0.80245929978019 132.905 > 93 96 Cs 0.35649369472037 0.72144854761064 0.80245929978019 132.905 > 93 97 Cs 0.14350630527964 0.47144854761064 0.05245929978019 132.905 > 97 98 Cs 0.14350630527964 0.97144854761064 0.05245929978019 132.905 > 97 99 Cs 0.14350630527964 0.47144854761064 0.55245929978019 132.905 > 97 100 Cs 0.14350630527964 0.97144854761064 0.55245929978019 132.905 > 97 101 Cs 0.35649369472037 0.02855145238936 0.30245929978019 132.905 > 101 102 Cs 0.35649369472037 0.52855145238936 0.30245929978019 132.905 > 101 103 Cs 0.35649369472037 0.02855145238936 0.80245929978019 132.905 > 101 104 Cs 0.35649369472037 0.52855145238936 0.80245929978019 132.905 > 101 105 Cs 0.85649369472036 0.22144854761064 0.44754070021981 132.905 > 105 106 Cs 0.85649369472036 0.72144854761064 0.44754070021981 132.905 > 105 107 Cs 0.85649369472036 0.22144854761064 0.94754070021981 132.905 > 105 108 Cs 0.85649369472036 0.72144854761064 0.94754070021981 132.905 > 105 109 Cs 0.64350630527964 0.27855145238936 0.19754070021981 132.905 > 109 110 Cs 0.64350630527964 0.77855145238936 0.19754070021981 132.905 > 109 111 Cs 0.64350630527964 0.27855145238936 0.69754070021981 132.905 > 109 112 Cs 0.64350630527964 0.77855145238936 0.69754070021981 132.905 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.3406591 0.0000000 0.0000000 0.0000000 11.4813292 0.0000000 0.0000000 0.0000000 15.0456113 -------------------------- Born effective charges -------------------------- 1 Sn 3.2448191 0.0000000 -1.3818574 0.0000000 2.7954890 0.0000000 -3.3111166 0.0000000 2.2644735 2 Sn 3.2448191 0.0000000 -1.3818574 0.0000000 2.7954890 0.0000000 -3.3111166 0.0000000 2.2644735 3 Sn 3.2448191 0.0000000 1.3818574 0.0000000 2.7954890 0.0000000 3.3111166 0.0000000 2.2644735 4 Sn 3.2448191 0.0000000 1.3818574 0.0000000 2.7954890 0.0000000 3.3111166 0.0000000 2.2644735 5 Te -1.3874724 0.0000000 1.2329001 0.0000000 -2.3665395 0.0000000 3.1474487 0.0000000 2.3578311 6 Te -1.3874724 0.0000000 -1.2329001 0.0000000 -2.3665395 0.0000000 -3.1474487 0.0000000 2.3578311 7 Te -1.3874724 0.0000000 1.2329001 0.0000000 -2.3665395 0.0000000 3.1474487 0.0000000 2.3578311 8 Te -1.3874724 0.0000000 -1.2329001 0.0000000 -2.3665395 0.0000000 -3.1474487 0.0000000 2.3578311 9 Te -2.7808083 0.0000000 -1.2089231 0.0000000 -1.2386783 0.0000000 -1.4303334 0.0000000 -5.1051134 10 Te -2.7808083 0.0000000 1.2089231 0.0000000 -1.2386783 0.0000000 1.4303334 0.0000000 -5.1051134 11 Te -2.7808083 0.0000000 1.2089231 0.0000000 -1.2386783 0.0000000 1.4303334 0.0000000 -5.1051134 12 Te -2.7808083 0.0000000 -1.2089231 0.0000000 -1.2386783 0.0000000 -1.4303334 0.0000000 -5.1051134 13 Te -0.8918760 1.3747251 -0.3616497 2.2574880 -0.9969911 -0.4059007 -0.5613186 -0.2631212 -1.1953455 14 Te -0.8918760 1.3747251 0.3616497 2.2574880 -0.9969911 0.4059007 0.5613186 0.2631212 -1.1953455 15 Te -0.8918760 -1.3747251 -0.3616497 -2.2574880 -0.9969911 0.4059007 -0.5613186 0.2631212 -1.1953455 16 Te -0.8918760 -1.3747251 0.3616497 -2.2574880 -0.9969911 -0.4059007 0.5613186 -0.2631212 -1.1953455 17 Te -0.8918760 1.3747251 -0.3616497 2.2574880 -0.9969911 -0.4059007 -0.5613186 -0.2631212 -1.1953455 18 Te -0.8918760 1.3747251 0.3616497 2.2574880 -0.9969911 0.4059007 0.5613186 0.2631212 -1.1953455 19 Te -0.8918760 -1.3747251 -0.3616497 -2.2574880 -0.9969911 0.4059007 -0.5613186 0.2631212 -1.1953455 20 Te -0.8918760 -1.3747251 0.3616497 -2.2574880 -0.9969911 -0.4059007 0.5613186 -0.2631212 -1.1953455 21 Cs 1.3536068 0.2418806 0.0620848 0.0352238 1.4018554 -0.0809743 -0.5619667 -0.1304942 1.4367499 22 Cs 1.3536068 0.2418806 -0.0620848 0.0352238 1.4018554 0.0809743 0.5619667 0.1304942 1.4367499 23 Cs 1.3536068 -0.2418806 0.0620848 -0.0352238 1.4018554 0.0809743 -0.5619667 0.1304942 1.4367499 24 Cs 1.3536068 -0.2418806 -0.0620848 -0.0352238 1.4018554 -0.0809743 0.5619667 -0.1304942 1.4367499 25 Cs 1.3536068 0.2418806 0.0620848 0.0352238 1.4018554 -0.0809743 -0.5619667 -0.1304942 1.4367499 26 Cs 1.3536068 0.2418806 -0.0620848 0.0352238 1.4018554 0.0809743 0.5619667 0.1304942 1.4367499 27 Cs 1.3536068 -0.2418806 0.0620848 -0.0352238 1.4018554 0.0809743 -0.5619667 0.1304942 1.4367499 28 Cs 1.3536068 -0.2418806 -0.0620848 -0.0352238 1.4018554 -0.0809743 0.5619667 -0.1304942 1.4367499 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (zx) -0.00000001 (zx) 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 07:39:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:39:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.433419170000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.803022950000003 0.000000000000000 c 0.000000000000000 0.000000000000000 7.605063110000000 Atomic positions (fractional): 1 Sn 0.06299290303958 0.25000000000000 0.50112457175217 118.710 2 Sn 0.93700709696042 0.75000000000000 0.49887542824783 118.710 3 Sn 0.56299290303958 0.25000000000000 0.99887542824783 118.710 4 Sn 0.43700709696042 0.75000000000000 0.00112457175217 118.710 5 Te 0.87182894534983 0.75000000000000 0.14883425138098 127.600 6 Te 0.62817105465017 0.25000000000000 0.64883425138098 127.600 7 Te 0.12817105465017 0.25000000000000 0.85116574861902 127.600 8 Te 0.37182894534983 0.75000000000000 0.35116574861902 127.600 9 Te 0.27215764123573 0.75000000000000 0.74574179983765 127.600 10 Te 0.77215764123573 0.75000000000000 0.75425820016235 127.600 11 Te 0.22784235876427 0.25000000000000 0.24574179983766 127.600 12 Te 0.72784235876427 0.25000000000000 0.25425820016235 127.600 13 Te 0.57566503590578 0.56920902736028 0.90619445127907 127.600 14 Te 0.92433496409422 0.43079097263972 0.40619445127907 127.600 15 Te 0.42433496409422 0.06920902736028 0.09380554872093 127.600 16 Te 0.07566503590578 0.93079097263972 0.59380554872093 127.600 17 Te 0.42433496409422 0.43079097263972 0.09380554872093 127.600 18 Te 0.07566503590578 0.56920902736028 0.59380554872093 127.600 19 Te 0.57566503590578 0.93079097263972 0.90619445127907 127.600 20 Te 0.92433496409422 0.06920902736028 0.40619445127907 127.600 21 Cs 0.85649369472036 0.05710290477872 0.89508140043963 132.905 22 Cs 0.64350630527964 0.94289709522128 0.39508140043962 132.905 23 Cs 0.14350630527964 0.55710290477872 0.10491859956037 132.905 24 Cs 0.35649369472037 0.44289709522128 0.60491859956037 132.905 25 Cs 0.14350630527964 0.94289709522128 0.10491859956037 132.905 26 Cs 0.35649369472037 0.05710290477872 0.60491859956037 132.905 27 Cs 0.85649369472036 0.44289709522128 0.89508140043963 132.905 28 Cs 0.64350630527964 0.55710290477872 0.39508140043962 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.433419170000001 0.000000000000000 0.000000000000000 b 0.000000000000000 23.606045900000005 0.000000000000000 c 0.000000000000000 0.000000000000000 15.210126219999999 Atomic positions (fractional): 1 Sn 0.06299290303958 0.12500000000000 0.25056228587608 118.710 > 1 2 Sn 0.06299290303958 0.62500000000000 0.25056228587608 118.710 > 1 3 Sn 0.06299290303958 0.12500000000000 0.75056228587608 118.710 > 1 4 Sn 0.06299290303958 0.62500000000000 0.75056228587608 118.710 > 1 5 Sn 0.93700709696042 0.37500000000000 0.24943771412392 118.710 > 5 6 Sn 0.93700709696042 0.87500000000000 0.24943771412392 118.710 > 5 7 Sn 0.93700709696042 0.37500000000000 0.74943771412392 118.710 > 5 8 Sn 0.93700709696042 0.87500000000000 0.74943771412392 118.710 > 5 9 Sn 0.56299290303958 0.12500000000000 0.49943771412392 118.710 > 9 10 Sn 0.56299290303958 0.62500000000000 0.49943771412392 118.710 > 9 11 Sn 0.56299290303958 0.12500000000000 0.99943771412392 118.710 > 9 12 Sn 0.56299290303958 0.62500000000000 0.99943771412392 118.710 > 9 13 Sn 0.43700709696042 0.37500000000000 0.00056228587608 118.710 > 13 14 Sn 0.43700709696042 0.87500000000000 0.00056228587608 118.710 > 13 15 Sn 0.43700709696042 0.37500000000000 0.50056228587608 118.710 > 13 16 Sn 0.43700709696042 0.87500000000000 0.50056228587608 118.710 > 13 17 Te 0.87182894534983 0.37500000000000 0.07441712569049 127.600 > 17 18 Te 0.87182894534983 0.87500000000000 0.07441712569049 127.600 > 17 19 Te 0.87182894534983 0.37500000000000 0.57441712569049 127.600 > 17 20 Te 0.87182894534983 0.87500000000000 0.57441712569049 127.600 > 17 21 Te 0.62817105465017 0.12500000000000 0.32441712569049 127.600 > 21 22 Te 0.62817105465017 0.62500000000000 0.32441712569049 127.600 > 21 23 Te 0.62817105465017 0.12500000000000 0.82441712569049 127.600 > 21 24 Te 0.62817105465017 0.62500000000000 0.82441712569049 127.600 > 21 25 Te 0.12817105465017 0.12500000000000 0.42558287430951 127.600 > 25 26 Te 0.12817105465017 0.62500000000000 0.42558287430951 127.600 > 25 27 Te 0.12817105465017 0.12500000000000 0.92558287430951 127.600 > 25 28 Te 0.12817105465017 0.62500000000000 0.92558287430951 127.600 > 25 29 Te 0.37182894534983 0.37500000000000 0.17558287430951 127.600 > 29 30 Te 0.37182894534983 0.87500000000000 0.17558287430951 127.600 > 29 31 Te 0.37182894534983 0.37500000000000 0.67558287430951 127.600 > 29 32 Te 0.37182894534983 0.87500000000000 0.67558287430951 127.600 > 29 33 Te 0.27215764123573 0.37500000000000 0.37287089991883 127.600 > 33 34 Te 0.27215764123573 0.87500000000000 0.37287089991883 127.600 > 33 35 Te 0.27215764123573 0.37500000000000 0.87287089991883 127.600 > 33 36 Te 0.27215764123573 0.87500000000000 0.87287089991883 127.600 > 33 37 Te 0.77215764123573 0.37500000000000 0.37712910008117 127.600 > 37 38 Te 0.77215764123573 0.87500000000000 0.37712910008117 127.600 > 37 39 Te 0.77215764123573 0.37500000000000 0.87712910008117 127.600 > 37 40 Te 0.77215764123573 0.87500000000000 0.87712910008117 127.600 > 37 41 Te 0.22784235876427 0.12500000000000 0.12287089991883 127.600 > 41 42 Te 0.22784235876427 0.62500000000000 0.12287089991883 127.600 > 41 43 Te 0.22784235876427 0.12500000000000 0.62287089991883 127.600 > 41 44 Te 0.22784235876427 0.62500000000000 0.62287089991883 127.600 > 41 45 Te 0.72784235876427 0.12500000000000 0.12712910008117 127.600 > 45 46 Te 0.72784235876427 0.62500000000000 0.12712910008117 127.600 > 45 47 Te 0.72784235876427 0.12500000000000 0.62712910008117 127.600 > 45 48 Te 0.72784235876427 0.62500000000000 0.62712910008117 127.600 > 45 49 Te 0.57566503590578 0.28460451368014 0.45309722563953 127.600 > 49 50 Te 0.57566503590578 0.78460451368014 0.45309722563953 127.600 > 49 51 Te 0.57566503590578 0.28460451368014 0.95309722563953 127.600 > 49 52 Te 0.57566503590578 0.78460451368014 0.95309722563953 127.600 > 49 53 Te 0.92433496409422 0.21539548631986 0.20309722563953 127.600 > 53 54 Te 0.92433496409422 0.71539548631986 0.20309722563953 127.600 > 53 55 Te 0.92433496409422 0.21539548631986 0.70309722563953 127.600 > 53 56 Te 0.92433496409422 0.71539548631986 0.70309722563953 127.600 > 53 57 Te 0.42433496409422 0.03460451368014 0.04690277436047 127.600 > 57 58 Te 0.42433496409422 0.53460451368014 0.04690277436047 127.600 > 57 59 Te 0.42433496409422 0.03460451368014 0.54690277436047 127.600 > 57 60 Te 0.42433496409422 0.53460451368014 0.54690277436047 127.600 > 57 61 Te 0.07566503590578 0.46539548631986 0.29690277436047 127.600 > 61 62 Te 0.07566503590578 0.96539548631986 0.29690277436047 127.600 > 61 63 Te 0.07566503590578 0.46539548631986 0.79690277436047 127.600 > 61 64 Te 0.07566503590578 0.96539548631986 0.79690277436047 127.600 > 61 65 Te 0.42433496409422 0.21539548631986 0.04690277436047 127.600 > 65 66 Te 0.42433496409422 0.71539548631986 0.04690277436047 127.600 > 65 67 Te 0.42433496409422 0.21539548631986 0.54690277436047 127.600 > 65 68 Te 0.42433496409422 0.71539548631986 0.54690277436047 127.600 > 65 69 Te 0.07566503590578 0.28460451368014 0.29690277436047 127.600 > 69 70 Te 0.07566503590578 0.78460451368014 0.29690277436047 127.600 > 69 71 Te 0.07566503590578 0.28460451368014 0.79690277436047 127.600 > 69 72 Te 0.07566503590578 0.78460451368014 0.79690277436047 127.600 > 69 73 Te 0.57566503590578 0.46539548631986 0.45309722563953 127.600 > 73 74 Te 0.57566503590578 0.96539548631986 0.45309722563953 127.600 > 73 75 Te 0.57566503590578 0.46539548631986 0.95309722563953 127.600 > 73 76 Te 0.57566503590578 0.96539548631986 0.95309722563953 127.600 > 73 77 Te 0.92433496409422 0.03460451368014 0.20309722563953 127.600 > 77 78 Te 0.92433496409422 0.53460451368014 0.20309722563953 127.600 > 77 79 Te 0.92433496409422 0.03460451368014 0.70309722563953 127.600 > 77 80 Te 0.92433496409422 0.53460451368014 0.70309722563953 127.600 > 77 81 Cs 0.85649369472036 0.02855145238936 0.44754070021981 132.905 > 81 82 Cs 0.85649369472036 0.52855145238936 0.44754070021981 132.905 > 81 83 Cs 0.85649369472036 0.02855145238936 0.94754070021981 132.905 > 81 84 Cs 0.85649369472036 0.52855145238936 0.94754070021981 132.905 > 81 85 Cs 0.64350630527964 0.47144854761064 0.19754070021981 132.905 > 85 86 Cs 0.64350630527964 0.97144854761064 0.19754070021981 132.905 > 85 87 Cs 0.64350630527964 0.47144854761064 0.69754070021981 132.905 > 85 88 Cs 0.64350630527964 0.97144854761064 0.69754070021981 132.905 > 85 89 Cs 0.14350630527964 0.27855145238936 0.05245929978019 132.905 > 89 90 Cs 0.14350630527964 0.77855145238936 0.05245929978019 132.905 > 89 91 Cs 0.14350630527964 0.27855145238936 0.55245929978019 132.905 > 89 92 Cs 0.14350630527964 0.77855145238936 0.55245929978019 132.905 > 89 93 Cs 0.35649369472037 0.22144854761064 0.30245929978019 132.905 > 93 94 Cs 0.35649369472037 0.72144854761064 0.30245929978019 132.905 > 93 95 Cs 0.35649369472037 0.22144854761064 0.80245929978019 132.905 > 93 96 Cs 0.35649369472037 0.72144854761064 0.80245929978019 132.905 > 93 97 Cs 0.14350630527964 0.47144854761064 0.05245929978019 132.905 > 97 98 Cs 0.14350630527964 0.97144854761064 0.05245929978019 132.905 > 97 99 Cs 0.14350630527964 0.47144854761064 0.55245929978019 132.905 > 97 100 Cs 0.14350630527964 0.97144854761064 0.55245929978019 132.905 > 97 101 Cs 0.35649369472037 0.02855145238936 0.30245929978019 132.905 > 101 102 Cs 0.35649369472037 0.52855145238936 0.30245929978019 132.905 > 101 103 Cs 0.35649369472037 0.02855145238936 0.80245929978019 132.905 > 101 104 Cs 0.35649369472037 0.52855145238936 0.80245929978019 132.905 > 101 105 Cs 0.85649369472036 0.22144854761064 0.44754070021981 132.905 > 105 106 Cs 0.85649369472036 0.72144854761064 0.44754070021981 132.905 > 105 107 Cs 0.85649369472036 0.22144854761064 0.94754070021981 132.905 > 105 108 Cs 0.85649369472036 0.72144854761064 0.94754070021981 132.905 > 105 109 Cs 0.64350630527964 0.27855145238936 0.19754070021981 132.905 > 109 110 Cs 0.64350630527964 0.77855145238936 0.19754070021981 132.905 > 109 111 Cs 0.64350630527964 0.27855145238936 0.69754070021981 132.905 > 109 112 Cs 0.64350630527964 0.77855145238936 0.69754070021981 132.905 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.3406591 0.0000000 0.0000000 0.0000000 11.4813292 0.0000000 0.0000000 0.0000000 15.0456113 -------------------------- Born effective charges -------------------------- 1 Sn 3.2448191 0.0000000 -1.3818574 0.0000000 2.7954890 0.0000000 -3.3111166 0.0000000 2.2644735 2 Sn 3.2448191 0.0000000 -1.3818574 0.0000000 2.7954890 0.0000000 -3.3111166 0.0000000 2.2644735 3 Sn 3.2448191 0.0000000 1.3818574 0.0000000 2.7954890 0.0000000 3.3111166 0.0000000 2.2644735 4 Sn 3.2448191 0.0000000 1.3818574 0.0000000 2.7954890 0.0000000 3.3111166 0.0000000 2.2644735 5 Te -1.3874724 0.0000000 1.2329001 0.0000000 -2.3665395 0.0000000 3.1474487 0.0000000 2.3578311 6 Te -1.3874724 0.0000000 -1.2329001 0.0000000 -2.3665395 0.0000000 -3.1474487 0.0000000 2.3578311 7 Te -1.3874724 0.0000000 1.2329001 0.0000000 -2.3665395 0.0000000 3.1474487 0.0000000 2.3578311 8 Te -1.3874724 0.0000000 -1.2329001 0.0000000 -2.3665395 0.0000000 -3.1474487 0.0000000 2.3578311 9 Te -2.7808083 0.0000000 -1.2089231 0.0000000 -1.2386783 0.0000000 -1.4303334 0.0000000 -5.1051134 10 Te -2.7808083 0.0000000 1.2089231 0.0000000 -1.2386783 0.0000000 1.4303334 0.0000000 -5.1051134 11 Te -2.7808083 0.0000000 1.2089231 0.0000000 -1.2386783 0.0000000 1.4303334 0.0000000 -5.1051134 12 Te -2.7808083 0.0000000 -1.2089231 0.0000000 -1.2386783 0.0000000 -1.4303334 0.0000000 -5.1051134 13 Te -0.8918760 1.3747251 -0.3616497 2.2574880 -0.9969911 -0.4059007 -0.5613186 -0.2631212 -1.1953455 14 Te -0.8918760 1.3747251 0.3616497 2.2574880 -0.9969911 0.4059007 0.5613186 0.2631212 -1.1953455 15 Te -0.8918760 -1.3747251 -0.3616497 -2.2574880 -0.9969911 0.4059007 -0.5613186 0.2631212 -1.1953455 16 Te -0.8918760 -1.3747251 0.3616497 -2.2574880 -0.9969911 -0.4059007 0.5613186 -0.2631212 -1.1953455 17 Te -0.8918760 1.3747251 -0.3616497 2.2574880 -0.9969911 -0.4059007 -0.5613186 -0.2631212 -1.1953455 18 Te -0.8918760 1.3747251 0.3616497 2.2574880 -0.9969911 0.4059007 0.5613186 0.2631212 -1.1953455 19 Te -0.8918760 -1.3747251 -0.3616497 -2.2574880 -0.9969911 0.4059007 -0.5613186 0.2631212 -1.1953455 20 Te -0.8918760 -1.3747251 0.3616497 -2.2574880 -0.9969911 -0.4059007 0.5613186 -0.2631212 -1.1953455 21 Cs 1.3536068 0.2418806 0.0620848 0.0352238 1.4018554 -0.0809743 -0.5619667 -0.1304942 1.4367499 22 Cs 1.3536068 0.2418806 -0.0620848 0.0352238 1.4018554 0.0809743 0.5619667 0.1304942 1.4367499 23 Cs 1.3536068 -0.2418806 0.0620848 -0.0352238 1.4018554 0.0809743 -0.5619667 0.1304942 1.4367499 24 Cs 1.3536068 -0.2418806 -0.0620848 -0.0352238 1.4018554 -0.0809743 0.5619667 -0.1304942 1.4367499 25 Cs 1.3536068 0.2418806 0.0620848 0.0352238 1.4018554 -0.0809743 -0.5619667 -0.1304942 1.4367499 26 Cs 1.3536068 0.2418806 -0.0620848 0.0352238 1.4018554 0.0809743 0.5619667 0.1304942 1.4367499 27 Cs 1.3536068 -0.2418806 0.0620848 -0.0352238 1.4018554 0.0809743 -0.5619667 0.1304942 1.4367499 28 Cs 1.3536068 -0.2418806 -0.0620848 -0.0352238 1.4018554 -0.0809743 0.5619667 -0.1304942 1.4367499 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) 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 ... [ 4 4 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.40, Number of G-points: 299, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.658 ( 0.000 0.000 0.000) 0.000 0.705 ( 0.000 0.000 0.000) 0.000 0.786 ( 0.000 0.000 0.000) 0.000 0.812 ( 0.000 0.000 0.000) 0.000 0.829 ( 0.000 0.000 0.000) 0.000 0.983 ( 0.000 0.000 0.000) 0.000 0.988 ( 0.000 0.000 0.000) 0.000 1.014 ( 0.000 0.000 0.000) 0.000 1.016 ( 0.000 0.000 0.000) 0.000 1.021 ( 0.000 0.000 0.000) 0.000 1.122 ( 0.000 0.000 0.000) 0.000 1.136 ( 0.000 0.000 0.000) 0.000 1.153 ( 0.000 0.000 0.000) 0.000 1.176 ( 0.000 0.000 0.000) 0.000 1.214 ( 0.000 0.000 0.000) 0.000 1.224 ( 0.000 0.000 0.000) 0.000 1.234 ( 0.000 0.000 0.000) 0.000 1.268 ( 0.000 0.000 0.000) 0.000 1.286 ( 0.000 0.000 0.000) 0.000 1.291 ( 0.000 0.000 0.000) 0.000 1.303 ( 0.000 0.000 0.000) 0.000 1.403 ( 0.000 0.000 0.000) 0.000 1.411 ( 0.000 0.000 0.000) 0.000 1.465 ( 0.000 0.000 0.000) 0.000 1.500 ( 0.000 0.000 0.000) 0.000 1.511 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 1.558 ( 0.000 0.000 0.000) 0.000 1.561 ( 0.000 0.000 0.000) 0.000 1.566 ( 0.000 0.000 0.000) 0.000 1.619 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.772 ( 0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.857 ( 0.000 0.000 0.000) 0.000 1.920 ( 0.000 0.000 0.000) 0.000 1.932 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 1.956 ( 0.000 0.000 0.000) 0.000 1.987 ( 0.000 0.000 0.000) 0.000 2.028 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.091 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.225 ( 0.000 0.000 0.000) 0.000 2.225 ( 0.000 0.000 0.000) 0.000 2.239 ( 0.000 0.000 0.000) 0.000 2.256 ( 0.000 0.000 0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.282 ( 0.000 0.000 0.000) 0.000 2.308 ( 0.000 0.000 0.000) 0.000 2.357 ( 0.000 0.000 0.000) 0.000 2.424 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 2.451 ( 0.000 0.000 0.000) 0.000 2.468 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.548 ( 0.000 0.000 0.000) 0.000 3.123 ( 0.000 0.000 0.000) 0.000 3.143 ( 0.000 0.000 0.000) 0.000 3.151 ( 0.000 0.000 0.000) 0.000 3.218 ( 0.000 0.000 0.000) 0.000 3.981 ( 0.000 0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 4.033 ( 0.000 0.000 0.000) 0.000 4.389 ( 0.000 0.000 0.000) 0.000 4.453 ( 0.000 0.000 0.000) 0.000 4.566 ( 0.000 0.000 0.000) 0.000 4.573 ( 0.000 0.000 0.000) 0.000 4.588 ( 0.000 0.000 0.000) 0.000 4.928 ( 0.000 0.000 0.000) 0.000 5.060 ( 0.000 0.000 0.000) 0.000 5.077 ( 0.000 0.000 0.000) 0.000 5.106 ( 0.000 0.000 0.000) 0.000 5.177 ( 0.000 0.000 0.000) 0.000 5.216 ( 0.000 0.000 0.000) 0.000 5.372 ( 0.000 0.000 0.000) 0.000 5.449 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.25 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.209 ( 10.959 0.000 0.000) 10.959 0.217 ( 10.641 0.000 0.000) 10.641 0.393 ( 18.831 0.000 0.000) 18.831 0.593 ( -6.665 0.000 0.000) 6.665 0.692 ( -10.839 0.000 0.000) 10.839 0.704 ( 0.924 0.000 0.000) 0.924 0.774 ( -1.533 0.000 0.000) 1.533 0.847 ( 3.674 0.000 0.000) 3.674 0.984 ( -1.414 0.000 0.000) 1.414 0.993 ( -0.269 0.000 0.000) 0.269 1.000 ( -1.086 0.000 0.000) 1.086 1.016 ( -0.433 0.000 0.000) 0.433 1.046 ( -9.893 0.000 0.000) 9.893 1.093 ( 4.706 0.000 0.000) 4.706 1.148 ( 1.008 0.000 0.000) 1.008 1.153 ( -0.004 0.000 0.000) 0.004 1.165 ( -0.932 0.000 0.000) 0.932 1.190 ( -6.587 0.000 0.000) 6.587 1.192 ( -0.628 0.000 0.000) 0.628 1.235 ( 0.986 0.000 0.000) 0.986 1.244 ( 0.470 0.000 0.000) 0.470 1.253 ( -2.791 0.000 0.000) 2.791 1.280 ( 3.657 0.000 0.000) 3.657 1.328 ( 2.026 0.000 0.000) 2.026 1.397 ( -0.930 0.000 0.000) 0.930 1.426 ( 0.559 0.000 0.000) 0.559 1.431 ( -2.135 0.000 0.000) 2.135 1.451 ( -3.375 0.000 0.000) 3.375 1.498 ( -3.454 0.000 0.000) 3.454 1.529 ( -0.544 0.000 0.000) 0.544 1.621 ( 5.274 0.000 0.000) 5.274 1.621 ( 0.344 0.000 0.000) 0.344 1.634 ( 5.703 0.000 0.000) 5.703 1.639 ( -2.644 0.000 0.000) 2.644 1.727 ( 5.170 0.000 0.000) 5.170 1.809 ( 0.839 0.000 0.000) 0.839 1.822 ( -2.543 0.000 0.000) 2.543 1.878 ( 1.825 0.000 0.000) 1.825 1.879 ( -4.493 0.000 0.000) 4.493 1.900 ( -0.673 0.000 0.000) 0.673 1.938 ( -0.566 0.000 0.000) 0.566 1.950 ( -1.980 0.000 0.000) 1.980 1.969 ( 2.238 0.000 0.000) 2.238 2.014 ( -1.125 0.000 0.000) 1.125 2.021 ( -1.908 0.000 0.000) 1.908 2.088 ( -3.127 0.000 0.000) 3.127 2.116 ( 5.702 0.000 0.000) 5.702 2.128 ( 3.933 0.000 0.000) 3.933 2.171 ( 3.018 0.000 0.000) 3.018 2.195 ( -1.978 0.000 0.000) 1.978 2.200 ( -2.088 0.000 0.000) 2.088 2.246 ( -1.523 0.000 0.000) 1.523 2.261 ( 0.688 0.000 0.000) 0.688 2.265 ( -0.725 0.000 0.000) 0.725 2.298 ( 1.819 0.000 0.000) 1.819 2.335 ( 1.707 0.000 0.000) 1.707 2.367 ( 1.079 0.000 0.000) 1.079 2.433 ( -1.054 0.000 0.000) 1.054 2.441 ( 0.038 0.000 0.000) 0.038 2.441 ( 0.559 0.000 0.000) 0.559 2.464 ( -2.543 0.000 0.000) 2.543 2.464 ( -0.370 0.000 0.000) 0.370 2.516 ( 0.862 0.000 0.000) 0.862 2.544 ( -0.424 0.000 0.000) 0.424 3.122 ( -0.061 0.000 0.000) 0.061 3.142 ( -0.788 0.000 0.000) 0.788 3.154 ( 1.025 0.000 0.000) 1.025 3.206 ( -1.116 0.000 0.000) 1.116 3.980 ( -0.082 0.000 0.000) 0.082 3.981 ( -0.105 0.000 0.000) 0.105 4.096 ( 5.685 0.000 0.000) 5.685 4.327 ( -3.984 0.000 0.000) 3.984 4.558 ( 7.516 0.000 0.000) 7.516 4.570 ( 0.350 0.000 0.000) 0.350 4.586 ( -0.268 0.000 0.000) 0.268 4.852 ( -5.056 0.000 0.000) 5.056 4.931 ( 0.586 0.000 0.000) 0.586 5.033 ( -3.468 0.000 0.000) 3.468 5.066 ( 0.578 0.000 0.000) 0.578 5.099 ( -0.694 0.000 0.000) 0.694 5.203 ( 1.105 0.000 0.000) 1.105 5.218 ( 0.120 0.000 0.000) 0.120 5.385 ( 1.166 0.000 0.000) 1.166 5.439 ( -0.993 0.000 0.000) 0.993 ======================= Grid point 2 (3/36) ======================= 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( -9.641 0.000 0.000) 9.641 0.423 ( 9.641 0.000 0.000) 9.641 0.444 ( -12.070 0.000 0.000) 12.070 0.444 ( 12.070 0.000 0.000) 12.070 0.736 ( -2.002 0.000 0.000) 2.002 0.736 ( 2.002 0.000 0.000) 2.002 0.762 ( -16.328 0.000 0.000) 16.328 0.762 ( 16.328 0.000 0.000) 16.328 0.938 ( -4.621 0.000 0.000) 4.621 0.938 ( 4.621 0.000 0.000) 4.621 0.979 ( -0.673 0.000 0.000) 0.673 0.979 ( 0.673 0.000 0.000) 0.673 1.059 ( -4.778 0.000 0.000) 4.778 1.059 ( 4.778 0.000 0.000) 4.778 1.145 ( -0.936 0.000 0.000) 0.936 1.145 ( 0.936 0.000 0.000) 0.936 1.165 ( -0.183 0.000 0.000) 0.183 1.165 ( 0.183 0.000 0.000) 0.183 1.198 ( -1.922 0.000 0.000) 1.922 1.198 ( 1.922 0.000 0.000) 1.922 1.259 ( -0.381 0.000 0.000) 0.381 1.259 ( 0.381 0.000 0.000) 0.381 1.354 ( -1.579 0.000 0.000) 1.579 1.354 ( 1.579 0.000 0.000) 1.579 1.385 ( -1.223 0.000 0.000) 1.223 1.385 ( 1.223 0.000 0.000) 1.223 1.422 ( -1.132 0.000 0.000) 1.132 1.422 ( 1.132 0.000 0.000) 1.132 1.482 ( -2.552 0.000 0.000) 2.552 1.482 ( 2.552 0.000 0.000) 2.552 1.620 ( -0.090 0.000 0.000) 0.090 1.620 ( 0.090 0.000 0.000) 0.090 1.733 ( -4.476 0.000 0.000) 4.476 1.733 ( 4.476 0.000 0.000) 4.476 1.766 ( -5.470 0.000 0.000) 5.470 1.766 ( 5.470 0.000 0.000) 5.470 1.796 ( -1.830 0.000 0.000) 1.830 1.796 ( 1.830 0.000 0.000) 1.830 1.902 ( -0.099 0.000 0.000) 0.099 1.902 ( 0.099 0.000 0.000) 0.099 1.929 ( -0.076 0.000 0.000) 0.076 1.929 ( 0.076 0.000 0.000) 0.076 2.008 ( -0.593 0.000 0.000) 0.593 2.008 ( 0.593 0.000 0.000) 0.593 2.027 ( -2.314 0.000 0.000) 2.314 2.027 ( 2.314 0.000 0.000) 2.314 2.164 ( -0.213 0.000 0.000) 0.213 2.164 ( 0.213 0.000 0.000) 0.213 2.200 ( -2.984 0.000 0.000) 2.984 2.200 ( 2.984 0.000 0.000) 2.984 2.201 ( -0.774 0.000 0.000) 0.774 2.201 ( 0.774 0.000 0.000) 0.774 2.257 ( -0.495 0.000 0.000) 0.495 2.257 ( 0.495 0.000 0.000) 0.495 2.337 ( -1.510 0.000 0.000) 1.510 2.337 ( 1.510 0.000 0.000) 1.510 2.405 ( -2.737 0.000 0.000) 2.737 2.405 ( 2.737 0.000 0.000) 2.737 2.432 ( -0.771 0.000 0.000) 0.771 2.432 ( 0.771 0.000 0.000) 0.771 2.454 ( -0.604 0.000 0.000) 0.604 2.454 ( 0.604 0.000 0.000) 0.604 2.532 ( -0.684 0.000 0.000) 0.684 2.532 ( 0.684 0.000 0.000) 0.684 3.126 ( -0.571 0.000 0.000) 0.571 3.126 ( 0.571 0.000 0.000) 0.571 3.179 ( -1.364 0.000 0.000) 1.364 3.179 ( 1.364 0.000 0.000) 1.364 3.979 ( -0.009 0.000 0.000) 0.009 3.979 ( 0.009 0.000 0.000) 0.009 4.225 ( -6.234 0.000 0.000) 6.234 4.225 ( 6.234 0.000 0.000) 6.234 4.578 ( -0.440 0.000 0.000) 0.440 4.578 ( 0.440 0.000 0.000) 0.440 4.718 ( -7.849 0.000 0.000) 7.849 4.718 ( 7.849 0.000 0.000) 7.849 4.965 ( -2.841 0.000 0.000) 2.841 4.965 ( 2.841 0.000 0.000) 2.841 5.082 ( -0.894 0.000 0.000) 0.894 5.082 ( 0.894 0.000 0.000) 0.894 5.217 ( -0.303 0.000 0.000) 0.303 5.217 ( 0.303 0.000 0.000) 0.303 5.413 ( -1.468 0.000 0.000) 1.468 5.413 ( 1.468 0.000 0.000) 1.468 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.249 ( 0.000 11.384 0.000) 11.384 0.257 ( 0.000 12.420 0.000) 12.420 0.534 ( 0.000 23.712 0.000) 23.712 0.640 ( 0.000 -5.134 0.000) 5.134 0.764 ( 0.000 -6.382 0.000) 6.382 0.813 ( 0.000 -3.794 0.000) 3.794 0.823 ( 0.000 -0.565 0.000) 0.565 0.839 ( 0.000 11.645 0.000) 11.645 0.958 ( 0.000 -0.698 0.000) 0.698 0.982 ( 0.000 -0.354 0.000) 0.354 0.998 ( 0.000 -0.141 0.000) 0.141 1.000 ( 0.000 -1.162 0.000) 1.162 1.046 ( 0.000 0.774 0.000) 0.774 1.065 ( 0.000 -3.414 0.000) 3.414 1.123 ( 0.000 -2.374 0.000) 2.374 1.171 ( 0.000 2.439 0.000) 2.439 1.227 ( 0.000 0.089 0.000) 0.089 1.241 ( 0.000 2.785 0.000) 2.785 1.243 ( 0.000 1.361 0.000) 1.361 1.261 ( 0.000 -6.611 0.000) 6.611 1.267 ( 0.000 4.524 0.000) 4.524 1.305 ( 0.000 0.403 0.000) 0.403 1.345 ( 0.000 3.906 0.000) 3.906 1.347 ( 0.000 5.751 0.000) 5.751 1.359 ( 0.000 -5.114 0.000) 5.114 1.395 ( 0.000 0.113 0.000) 0.113 1.438 ( 0.000 1.968 0.000) 1.968 1.470 ( 0.000 -4.827 0.000) 4.827 1.532 ( 0.000 1.789 0.000) 1.789 1.533 ( 0.000 -2.075 0.000) 2.075 1.559 ( 0.000 -2.643 0.000) 2.643 1.580 ( 0.000 3.518 0.000) 3.518 1.599 ( 0.000 0.641 0.000) 0.641 1.613 ( 0.000 -1.248 0.000) 1.248 1.627 ( 0.000 -0.277 0.000) 0.277 1.771 ( 0.000 0.084 0.000) 0.084 1.786 ( 0.000 -4.450 0.000) 4.450 1.819 ( 0.000 -2.277 0.000) 2.277 1.862 ( 0.000 -2.407 0.000) 2.407 1.895 ( 0.000 -3.004 0.000) 3.004 1.958 ( 0.000 0.259 0.000) 0.259 1.982 ( 0.000 0.442 0.000) 0.442 1.997 ( 0.000 0.779 0.000) 0.779 2.045 ( 0.000 2.673 0.000) 2.673 2.047 ( 0.000 -1.539 0.000) 1.539 2.115 ( 0.000 1.907 0.000) 1.907 2.120 ( 0.000 3.670 0.000) 3.670 2.134 ( 0.000 0.279 0.000) 0.279 2.211 ( 0.000 -1.120 0.000) 1.120 2.213 ( 0.000 -2.004 0.000) 2.004 2.220 ( 0.000 0.011 0.000) 0.011 2.259 ( 0.000 -1.220 0.000) 1.220 2.268 ( 0.000 -0.693 0.000) 0.693 2.276 ( 0.000 1.530 0.000) 1.530 2.285 ( 0.000 -1.862 0.000) 1.862 2.308 ( 0.000 2.129 0.000) 2.129 2.346 ( 0.000 -0.981 0.000) 0.981 2.429 ( 0.000 0.346 0.000) 0.346 2.436 ( 0.000 -0.507 0.000) 0.507 2.439 ( 0.000 0.163 0.000) 0.163 2.458 ( 0.000 0.411 0.000) 0.411 2.459 ( 0.000 -0.693 0.000) 0.693 2.482 ( 0.000 -4.882 0.000) 4.882 2.493 ( 0.000 -0.863 0.000) 0.863 3.124 ( 0.000 0.114 0.000) 0.114 3.138 ( 0.000 -0.409 0.000) 0.409 3.172 ( 0.000 1.558 0.000) 1.558 3.214 ( 0.000 -0.362 0.000) 0.362 3.988 ( 0.000 0.548 0.000) 0.548 4.014 ( 0.000 3.173 0.000) 3.173 4.023 ( 0.000 -0.849 0.000) 0.849 4.278 ( 0.000 -7.735 0.000) 7.735 4.484 ( 0.000 2.939 0.000) 2.939 4.603 ( 0.000 2.843 0.000) 2.843 4.610 ( 0.000 0.992 0.000) 0.992 4.774 ( 0.000 -2.991 0.000) 2.991 4.919 ( 0.000 0.097 0.000) 0.097 5.024 ( 0.000 -2.822 0.000) 2.822 5.069 ( 0.000 -0.410 0.000) 0.410 5.088 ( 0.000 -1.121 0.000) 1.121 5.213 ( 0.000 2.821 0.000) 2.821 5.262 ( 0.000 3.621 0.000) 3.621 5.345 ( 0.000 -2.392 0.000) 2.392 5.420 ( 0.000 -2.641 0.000) 2.641 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.309 ( 5.935 7.936 0.000) 9.910 0.321 ( 6.612 7.701 0.000) 10.150 0.638 ( 4.350 14.561 0.000) 15.197 0.649 ( 1.010 -5.419 0.000) 5.512 0.690 ( -3.253 1.129 0.000) 3.444 0.706 ( -9.482 6.426 0.000) 11.454 0.764 ( -3.574 -2.098 0.000) 4.144 0.767 ( -1.051 -4.199 0.000) 4.328 0.891 ( -7.541 -4.937 0.000) 9.013 0.986 ( -0.721 0.804 0.000) 1.080 0.994 ( -0.469 0.041 0.000) 0.470 1.045 ( 3.460 3.693 0.000) 5.061 1.064 ( 3.495 -2.045 0.000) 4.050 1.103 ( -0.837 -0.837 0.000) 1.184 1.132 ( -3.482 3.211 0.000) 4.737 1.170 ( -0.581 1.718 0.000) 1.814 1.172 ( -0.230 -1.404 0.000) 1.422 1.224 ( -0.427 -0.507 0.000) 0.663 1.252 ( -0.077 3.289 0.000) 3.290 1.267 ( -0.936 0.167 0.000) 0.951 1.289 ( 1.489 4.998 0.000) 5.215 1.307 ( 0.850 0.930 0.000) 1.260 1.320 ( 0.211 3.722 0.000) 3.728 1.339 ( 1.622 4.442 0.000) 4.729 1.386 ( 1.310 -4.092 0.000) 4.296 1.408 ( 0.537 -0.128 0.000) 0.552 1.422 ( -1.437 0.862 0.000) 1.676 1.468 ( -1.779 -2.378 0.000) 2.970 1.480 ( -3.316 1.614 0.000) 3.688 1.533 ( -3.943 -0.893 0.000) 4.043 1.546 ( 0.465 -0.222 0.000) 0.515 1.568 ( 1.584 -3.656 0.000) 3.985 1.616 ( 1.796 -2.262 0.000) 2.889 1.629 ( 1.521 -2.356 0.000) 2.804 1.668 ( 1.292 -4.397 0.000) 4.583 1.777 ( -0.992 -3.834 0.000) 3.961 1.812 ( 2.141 0.339 0.000) 2.167 1.843 ( 2.183 -1.731 0.000) 2.785 1.860 ( 0.129 -0.721 0.000) 0.732 1.888 ( -0.564 -1.539 0.000) 1.639 1.966 ( 0.889 1.838 0.000) 2.041 1.991 ( 0.423 1.949 0.000) 1.995 1.993 ( 0.563 1.944 0.000) 2.024 2.015 ( -4.029 2.164 0.000) 4.574 2.090 ( 1.182 -0.425 0.000) 1.256 2.096 ( -4.766 1.548 0.000) 5.011 2.109 ( 3.365 -1.307 0.000) 3.610 2.110 ( 0.668 -0.008 0.000) 0.669 2.185 ( -1.395 -0.560 0.000) 1.503 2.199 ( -1.851 0.191 0.000) 1.860 2.199 ( 1.883 1.228 0.000) 2.248 2.244 ( -1.031 -1.222 0.000) 1.599 2.246 ( 0.814 -0.163 0.000) 0.830 2.271 ( -1.271 1.377 0.000) 1.874 2.309 ( 0.701 0.620 0.000) 0.936 2.321 ( 0.159 -1.139 0.000) 1.150 2.361 ( 1.174 -0.266 0.000) 1.204 2.424 ( -1.110 -0.215 0.000) 1.130 2.432 ( -0.400 -1.654 0.000) 1.701 2.441 ( -0.559 -0.661 0.000) 0.865 2.457 ( 0.436 -0.080 0.000) 0.443 2.471 ( 0.362 0.664 0.000) 0.756 2.503 ( 1.224 -2.698 0.000) 2.963 2.507 ( 1.109 -0.977 0.000) 1.478 3.126 ( 0.312 0.399 0.000) 0.507 3.149 ( 0.983 -0.495 0.000) 1.101 3.161 ( -1.023 1.407 0.000) 1.739 3.201 ( -1.178 -0.408 0.000) 1.246 3.998 ( 0.628 1.357 0.000) 1.496 4.015 ( -0.022 3.250 0.000) 3.250 4.069 ( 4.433 -1.806 0.000) 4.786 4.248 ( -2.652 -6.044 0.000) 6.600 4.549 ( 5.490 0.487 0.000) 5.511 4.604 ( -0.064 1.803 0.000) 1.804 4.607 ( -0.146 0.795 0.000) 0.809 4.767 ( -2.337 -4.978 0.000) 5.499 4.929 ( 1.217 0.607 0.000) 1.360 5.033 ( 0.888 -2.600 0.000) 2.748 5.035 ( -2.885 0.395 0.000) 2.912 5.083 ( -0.829 -1.352 0.000) 1.586 5.230 ( 1.256 2.450 0.000) 2.753 5.260 ( -0.236 3.336 0.000) 3.344 5.355 ( 1.069 -2.440 0.000) 2.664 5.409 ( -0.994 -2.604 0.000) 2.787 ======================= Grid point 7 (6/36) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( -7.062 2.154 0.000) 7.383 0.472 ( 7.062 2.154 0.000) 7.383 0.505 ( -7.293 5.626 0.000) 9.211 0.505 ( 7.293 5.626 0.000) 9.211 0.684 ( -2.382 -5.531 0.000) 6.022 0.684 ( 2.382 -5.531 0.000) 6.022 0.773 ( -3.347 -6.516 0.000) 7.326 0.773 ( 3.347 -6.516 0.000) 7.326 0.909 ( -11.409 10.621 0.000) 15.587 0.909 ( 11.409 10.621 0.000) 15.587 0.983 ( -0.339 1.072 0.000) 1.125 0.983 ( 0.339 1.072 0.000) 1.125 1.105 ( -0.776 -1.475 0.000) 1.667 1.105 ( 0.776 -1.475 0.000) 1.667 1.135 ( -2.545 1.541 0.000) 2.975 1.135 ( 2.545 1.541 0.000) 2.975 1.199 ( -1.645 -0.237 0.000) 1.662 1.199 ( 1.645 -0.237 0.000) 1.662 1.254 ( -0.242 3.342 0.000) 3.351 1.254 ( 0.242 3.342 0.000) 3.351 1.306 ( -0.026 5.956 0.000) 5.956 1.306 ( 0.026 5.956 0.000) 5.956 1.368 ( -1.307 0.929 0.000) 1.604 1.368 ( 1.307 0.929 0.000) 1.604 1.405 ( -0.811 -1.754 0.000) 1.932 1.405 ( 0.811 -1.754 0.000) 1.932 1.419 ( -2.353 1.995 0.000) 3.084 1.419 ( 2.353 1.995 0.000) 3.084 1.459 ( -2.230 -1.459 0.000) 2.665 1.459 ( 2.230 -1.459 0.000) 2.665 1.565 ( -1.278 -3.404 0.000) 3.636 1.565 ( 1.278 -3.404 0.000) 3.636 1.648 ( -0.454 -6.347 0.000) 6.363 1.648 ( 0.454 -6.347 0.000) 6.363 1.713 ( -4.410 -2.442 0.000) 5.041 1.713 ( 4.410 -2.442 0.000) 5.041 1.849 ( -1.247 1.266 0.000) 1.777 1.849 ( 1.247 1.266 0.000) 1.777 1.881 ( -0.955 -1.202 0.000) 1.535 1.881 ( 0.955 -1.202 0.000) 1.535 1.965 ( -0.505 2.707 0.000) 2.754 1.965 ( 0.505 2.707 0.000) 2.754 2.011 ( -0.341 0.576 0.000) 0.669 2.011 ( 0.341 0.576 0.000) 0.669 2.062 ( -0.353 2.053 0.000) 2.083 2.062 ( 0.353 2.053 0.000) 2.083 2.155 ( -0.027 -1.630 0.000) 1.630 2.155 ( 0.027 -1.630 0.000) 1.630 2.171 ( -0.746 -0.248 0.000) 0.786 2.171 ( 0.746 -0.248 0.000) 0.786 2.232 ( -0.355 -1.850 0.000) 1.883 2.232 ( 0.355 -1.850 0.000) 1.883 2.242 ( -0.477 2.045 0.000) 2.100 2.242 ( 0.477 2.045 0.000) 2.100 2.320 ( -0.237 -1.504 0.000) 1.522 2.320 ( 0.237 -1.504 0.000) 1.522 2.391 ( -1.801 0.009 0.000) 1.801 2.391 ( 1.801 0.009 0.000) 1.801 2.432 ( -0.401 -1.016 0.000) 1.092 2.432 ( 0.401 -1.016 0.000) 1.092 2.467 ( -0.391 1.113 0.000) 1.179 2.467 ( 0.391 1.113 0.000) 1.179 2.518 ( -0.150 -1.265 0.000) 1.274 2.518 ( 0.150 -1.265 0.000) 1.274 3.139 ( -0.941 0.977 0.000) 1.356 3.139 ( 0.941 0.977 0.000) 1.356 3.174 ( -1.426 -0.505 0.000) 1.512 3.174 ( 1.426 -0.505 0.000) 1.512 4.010 ( -0.474 2.723 0.000) 2.764 4.010 ( 0.474 2.723 0.000) 2.764 4.172 ( -4.939 -4.003 0.000) 6.358 4.172 ( 4.939 -4.003 0.000) 6.358 4.602 ( -0.077 1.228 0.000) 1.231 4.602 ( 0.077 1.228 0.000) 1.231 4.676 ( -6.011 -3.022 0.000) 6.728 4.676 ( 6.011 -3.022 0.000) 6.728 4.972 ( -2.952 1.022 0.000) 3.124 4.972 ( 2.952 1.022 0.000) 3.124 5.058 ( -1.447 -1.939 0.000) 2.419 5.058 ( 1.447 -1.939 0.000) 2.419 5.251 ( -0.729 2.735 0.000) 2.830 5.251 ( 0.729 2.735 0.000) 2.830 5.383 ( -1.517 -2.550 0.000) 2.967 5.383 ( 1.517 -2.550 0.000) 2.967 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 -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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 0.000 -9.686 0.000) 9.686 0.474 ( 0.000 9.686 0.000) 9.686 0.526 ( 0.000 -12.762 0.000) 12.762 0.526 ( 0.000 12.762 0.000) 12.762 0.808 ( 0.000 -0.698 0.000) 0.698 0.808 ( 0.000 0.698 0.000) 0.698 0.967 ( 0.000 -0.954 0.000) 0.954 0.967 ( 0.000 0.954 0.000) 0.954 0.977 ( 0.000 -14.754 0.000) 14.754 0.977 ( 0.000 14.754 0.000) 14.754 0.993 ( 0.000 -2.942 0.000) 2.942 0.993 ( 0.000 2.942 0.000) 2.942 1.020 ( 0.000 -2.818 0.000) 2.818 1.020 ( 0.000 2.818 0.000) 2.818 1.061 ( 0.000 -3.710 0.000) 3.710 1.061 ( 0.000 3.710 0.000) 3.710 1.216 ( 0.000 -1.424 0.000) 1.424 1.216 ( 0.000 1.424 0.000) 1.424 1.276 ( 0.000 -0.648 0.000) 0.648 1.276 ( 0.000 0.648 0.000) 0.648 1.314 ( 0.000 -0.789 0.000) 0.789 1.314 ( 0.000 0.789 0.000) 0.789 1.351 ( 0.000 -3.963 0.000) 3.963 1.351 ( 0.000 3.963 0.000) 3.963 1.433 ( 0.000 -0.331 0.000) 0.331 1.433 ( 0.000 0.331 0.000) 0.331 1.463 ( 0.000 -4.558 0.000) 4.558 1.463 ( 0.000 4.558 0.000) 4.558 1.474 ( 0.000 -3.285 0.000) 3.285 1.474 ( 0.000 3.285 0.000) 3.285 1.576 ( 0.000 -2.133 0.000) 2.133 1.576 ( 0.000 2.133 0.000) 2.133 1.598 ( 0.000 -1.062 0.000) 1.062 1.598 ( 0.000 1.062 0.000) 1.062 1.681 ( 0.000 -5.370 0.000) 5.370 1.681 ( 0.000 5.370 0.000) 5.370 1.782 ( 0.000 -1.045 0.000) 1.045 1.782 ( 0.000 1.045 0.000) 1.045 1.845 ( 0.000 -0.975 0.000) 0.975 1.845 ( 0.000 0.975 0.000) 0.975 1.970 ( 0.000 -0.836 0.000) 0.836 1.970 ( 0.000 0.836 0.000) 0.836 2.017 ( 0.000 -1.184 0.000) 1.184 2.017 ( 0.000 1.184 0.000) 1.184 2.113 ( 0.000 -2.538 0.000) 2.538 2.113 ( 0.000 2.538 0.000) 2.538 2.160 ( 0.000 -1.625 0.000) 1.625 2.160 ( 0.000 1.625 0.000) 1.625 2.185 ( 0.000 -1.005 0.000) 1.005 2.185 ( 0.000 1.005 0.000) 1.005 2.232 ( 0.000 -1.068 0.000) 1.068 2.232 ( 0.000 1.068 0.000) 1.068 2.256 ( 0.000 -0.155 0.000) 0.155 2.256 ( 0.000 0.155 0.000) 0.155 2.315 ( 0.000 -1.926 0.000) 1.926 2.315 ( 0.000 1.926 0.000) 1.926 2.367 ( 0.000 -3.735 0.000) 3.735 2.367 ( 0.000 3.735 0.000) 3.735 2.436 ( 0.000 -0.304 0.000) 0.304 2.436 ( 0.000 0.304 0.000) 0.304 2.447 ( 0.000 -0.258 0.000) 0.258 2.447 ( 0.000 0.258 0.000) 0.258 2.473 ( 0.000 -0.896 0.000) 0.896 2.473 ( 0.000 0.896 0.000) 0.896 3.129 ( 0.000 -0.366 0.000) 0.366 3.129 ( 0.000 0.366 0.000) 0.366 3.201 ( 0.000 -0.989 0.000) 0.989 3.201 ( 0.000 0.989 0.000) 0.989 4.004 ( 0.000 -0.876 0.000) 0.876 4.004 ( 0.000 0.876 0.000) 0.876 4.119 ( 0.000 -6.616 0.000) 6.616 4.119 ( 0.000 6.616 0.000) 6.616 4.566 ( 0.000 -4.117 0.000) 4.117 4.566 ( 0.000 4.117 0.000) 4.117 4.687 ( 0.000 -4.647 0.000) 4.647 4.687 ( 0.000 4.647 0.000) 4.647 4.958 ( 0.000 -3.092 0.000) 3.092 4.958 ( 0.000 3.092 0.000) 3.092 5.070 ( 0.000 -0.533 0.000) 0.533 5.070 ( 0.000 0.533 0.000) 0.533 5.281 ( 0.000 -3.349 0.000) 3.349 5.281 ( 0.000 3.349 0.000) 3.349 5.347 ( 0.000 -3.991 0.000) 3.991 5.347 ( 0.000 3.991 0.000) 3.991 ======================= Grid point 12 (8/36) ======================= q-point: ( 0.25 -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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 1.889 -8.572 0.000) 8.777 0.491 ( 1.889 8.572 0.000) 8.777 0.520 ( 0.318 -10.548 0.000) 10.553 0.520 ( 0.318 10.548 0.000) 10.553 0.727 ( -6.424 -2.057 0.000) 6.745 0.727 ( -6.424 2.057 0.000) 6.745 0.802 ( -10.541 -3.693 0.000) 11.170 0.802 ( -10.541 3.693 0.000) 11.170 0.998 ( 1.948 -4.083 0.000) 4.524 0.998 ( 1.948 4.083 0.000) 4.524 1.035 ( 0.252 -3.354 0.000) 3.363 1.035 ( 0.252 3.354 0.000) 3.363 1.068 ( 5.768 -11.415 0.000) 12.790 1.068 ( 5.768 11.415 0.000) 12.790 1.124 ( 2.914 -2.605 0.000) 3.909 1.124 ( 2.914 2.605 0.000) 3.909 1.205 ( -0.921 -1.313 0.000) 1.604 1.205 ( -0.921 1.313 0.000) 1.604 1.267 ( -1.162 -3.834 0.000) 4.007 1.267 ( -1.162 3.834 0.000) 4.007 1.327 ( 1.184 -1.667 0.000) 2.044 1.327 ( 1.184 1.667 0.000) 2.044 1.375 ( 0.930 -2.563 0.000) 2.726 1.375 ( 0.930 2.563 0.000) 2.726 1.426 ( -0.746 -0.071 0.000) 0.749 1.426 ( -0.746 0.071 0.000) 0.749 1.456 ( -1.348 -4.857 0.000) 5.040 1.456 ( -1.348 4.857 0.000) 5.040 1.468 ( -0.211 -5.313 0.000) 5.317 1.468 ( -0.211 5.313 0.000) 5.317 1.531 ( -2.747 -3.267 0.000) 4.269 1.531 ( -2.747 3.267 0.000) 4.269 1.587 ( 0.259 -2.338 0.000) 2.352 1.587 ( 0.259 2.338 0.000) 2.352 1.671 ( -1.331 -5.567 0.000) 5.724 1.671 ( -1.331 5.567 0.000) 5.724 1.821 ( 2.841 -0.467 0.000) 2.879 1.821 ( 2.841 0.467 0.000) 2.879 1.859 ( 0.876 -0.732 0.000) 1.142 1.859 ( 0.876 0.732 0.000) 1.142 2.002 ( 2.121 -1.288 0.000) 2.481 2.002 ( 2.121 1.288 0.000) 2.481 2.031 ( -0.180 -1.290 0.000) 1.302 2.031 ( -0.180 1.290 0.000) 1.302 2.097 ( -1.891 -0.713 0.000) 2.021 2.097 ( -1.891 0.713 0.000) 2.021 2.099 ( -0.705 -1.246 0.000) 1.432 2.099 ( -0.705 1.246 0.000) 1.432 2.187 ( 0.144 -0.899 0.000) 0.911 2.187 ( 0.144 0.899 0.000) 0.911 2.214 ( -1.407 -1.247 0.000) 1.880 2.214 ( -1.407 1.247 0.000) 1.880 2.284 ( 0.611 -2.356 0.000) 2.434 2.284 ( 0.611 2.356 0.000) 2.434 2.302 ( -1.131 -1.303 0.000) 1.725 2.302 ( -1.131 1.303 0.000) 1.725 2.379 ( 1.146 -2.199 0.000) 2.480 2.379 ( 1.146 2.199 0.000) 2.480 2.426 ( -0.847 -0.480 0.000) 0.974 2.426 ( -0.847 0.480 0.000) 0.974 2.467 ( 1.484 -0.894 0.000) 1.732 2.467 ( 1.484 0.894 0.000) 1.732 2.487 ( 0.818 -0.840 0.000) 1.173 2.487 ( 0.818 0.840 0.000) 1.173 3.137 ( 0.792 -0.553 0.000) 0.966 3.137 ( 0.792 0.553 0.000) 0.966 3.187 ( -1.218 -0.968 0.000) 1.555 3.187 ( -1.218 0.968 0.000) 1.555 4.031 ( 2.449 -1.714 0.000) 2.989 4.031 ( 2.449 1.714 0.000) 2.989 4.115 ( -0.643 -5.956 0.000) 5.990 4.115 ( -0.643 5.956 0.000) 5.990 4.582 ( 1.567 -2.277 0.000) 2.764 4.582 ( 1.567 2.277 0.000) 2.764 4.668 ( -1.718 -4.182 0.000) 4.521 4.668 ( -1.718 4.182 0.000) 4.521 4.971 ( 1.368 -2.934 0.000) 3.237 4.971 ( 1.368 2.934 0.000) 3.237 5.054 ( -1.629 -1.265 0.000) 2.062 5.054 ( -1.629 1.265 0.000) 2.062 5.293 ( 1.070 -3.176 0.000) 3.351 5.293 ( 1.070 3.176 0.000) 3.351 5.339 ( -0.758 -3.775 0.000) 3.851 5.339 ( -0.758 3.775 0.000) 3.851 ======================= Grid point 14 (9/36) ======================= 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( -1.127 -5.289 0.000) 5.408 0.543 ( 1.127 -5.289 0.000) 5.408 0.543 ( -1.127 5.289 0.000) 5.408 0.543 ( 1.127 5.289 0.000) 5.408 0.640 ( -2.214 -6.225 0.000) 6.607 0.640 ( 2.214 -6.225 0.000) 6.607 0.640 ( -2.214 6.225 0.000) 6.607 0.640 ( 2.214 6.225 0.000) 6.607 1.028 ( -0.933 -2.571 0.000) 2.735 1.028 ( 0.933 -2.571 0.000) 2.735 1.028 ( -0.933 2.571 0.000) 2.735 1.028 ( 0.933 2.571 0.000) 2.735 1.165 ( -0.364 -2.067 0.000) 2.099 1.165 ( 0.364 -2.067 0.000) 2.099 1.165 ( -0.364 2.067 0.000) 2.099 1.165 ( 0.364 2.067 0.000) 2.099 1.207 ( -4.163 -8.624 0.000) 9.577 1.207 ( 4.163 -8.624 0.000) 9.577 1.207 ( -4.163 8.624 0.000) 9.577 1.207 ( 4.163 8.624 0.000) 9.577 1.357 ( -1.681 -1.615 0.000) 2.331 1.357 ( 1.681 -1.615 0.000) 2.331 1.357 ( -1.681 1.615 0.000) 2.331 1.357 ( 1.681 1.615 0.000) 2.331 1.420 ( -1.005 -0.481 0.000) 1.115 1.420 ( -1.005 0.481 0.000) 1.115 1.420 ( 1.005 -0.481 0.000) 1.115 1.420 ( 1.005 0.481 0.000) 1.115 1.491 ( -1.739 -6.234 0.000) 6.472 1.491 ( 1.739 -6.234 0.000) 6.472 1.491 ( -1.739 6.234 0.000) 6.472 1.491 ( 1.739 6.234 0.000) 6.472 1.626 ( -2.844 -5.004 0.000) 5.756 1.626 ( 2.844 -5.004 0.000) 5.756 1.626 ( -2.844 5.004 0.000) 5.756 1.626 ( 2.844 5.004 0.000) 5.756 1.863 ( -0.855 -0.534 0.000) 1.008 1.863 ( 0.855 -0.534 0.000) 1.008 1.863 ( -0.855 0.534 0.000) 1.008 1.863 ( 0.855 0.534 0.000) 1.008 2.012 ( -0.059 -1.154 0.000) 1.155 2.012 ( 0.059 -1.154 0.000) 1.155 2.012 ( -0.059 1.154 0.000) 1.155 2.012 ( 0.059 1.154 0.000) 1.155 2.106 ( -0.026 -2.354 0.000) 2.354 2.106 ( 0.026 -2.354 0.000) 2.354 2.106 ( -0.026 2.354 0.000) 2.354 2.106 ( 0.026 2.354 0.000) 2.354 2.191 ( -0.532 -1.704 0.000) 1.786 2.191 ( 0.532 -1.704 0.000) 1.786 2.191 ( -0.532 1.704 0.000) 1.786 2.191 ( 0.532 1.704 0.000) 1.786 2.284 ( -0.252 -1.815 0.000) 1.833 2.284 ( 0.252 -1.815 0.000) 1.833 2.284 ( -0.252 1.815 0.000) 1.833 2.284 ( 0.252 1.815 0.000) 1.833 2.405 ( -1.256 -1.169 0.000) 1.716 2.405 ( 1.256 -1.169 0.000) 1.716 2.405 ( -1.256 1.169 0.000) 1.716 2.405 ( 1.256 1.169 0.000) 1.716 2.490 ( -0.604 -1.177 0.000) 1.323 2.490 ( 0.604 -1.177 0.000) 1.323 2.490 ( -0.604 1.177 0.000) 1.323 2.490 ( 0.604 1.177 0.000) 1.323 3.159 ( -1.380 -0.841 0.000) 1.616 3.159 ( 1.380 -0.841 0.000) 1.616 3.159 ( -1.380 0.841 0.000) 1.616 3.159 ( 1.380 0.841 0.000) 1.616 4.084 ( -2.362 -4.039 0.000) 4.679 4.084 ( 2.362 -4.039 0.000) 4.679 4.084 ( -2.362 4.039 0.000) 4.679 4.084 ( 2.362 4.039 0.000) 4.679 4.625 ( -2.408 -1.533 0.000) 2.854 4.625 ( 2.408 -1.533 0.000) 2.854 4.625 ( -2.408 1.533 0.000) 2.854 4.625 ( 2.408 1.533 0.000) 2.854 5.011 ( -2.351 -2.312 0.000) 3.297 5.011 ( 2.351 -2.312 0.000) 3.297 5.011 ( -2.351 2.312 0.000) 3.297 5.011 ( 2.351 2.312 0.000) 3.297 5.318 ( -1.264 -3.327 0.000) 3.559 5.318 ( 1.264 -3.327 0.000) 3.559 5.318 ( -1.264 3.327 0.000) 3.559 5.318 ( 1.264 3.327 0.000) 3.559 ======================= Grid point 25 (10/36) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.226 ( 0.000 0.000 11.918) 11.918 0.240 ( 0.000 0.000 13.519) 13.519 0.514 ( 0.000 0.000 25.334) 25.334 0.696 ( 0.000 0.000 3.148) 3.148 0.792 ( 0.000 0.000 8.638) 8.638 0.821 ( 0.000 0.000 -9.673) 9.673 0.832 ( 0.000 0.000 3.331) 3.331 0.858 ( 0.000 0.000 2.340) 2.340 0.861 ( 0.000 0.000 6.022) 6.022 0.920 ( 0.000 0.000 -1.644) 1.644 0.992 ( 0.000 0.000 1.036) 1.036 1.069 ( 0.000 0.000 1.498) 1.498 1.092 ( 0.000 0.000 0.901) 0.901 1.093 ( 0.000 0.000 -3.377) 3.377 1.150 ( 0.000 0.000 3.366) 3.366 1.166 ( 0.000 0.000 1.371) 1.371 1.175 ( 0.000 0.000 0.080) 0.080 1.234 ( 0.000 0.000 -0.101) 0.101 1.236 ( 0.000 0.000 0.836) 0.836 1.247 ( 0.000 0.000 2.143) 2.143 1.283 ( 0.000 0.000 2.880) 2.880 1.307 ( 0.000 0.000 2.187) 2.187 1.313 ( 0.000 0.000 0.694) 0.694 1.396 ( 0.000 0.000 2.821) 2.821 1.406 ( 0.000 0.000 -0.184) 0.184 1.442 ( 0.000 0.000 3.004) 3.004 1.497 ( 0.000 0.000 -0.526) 0.526 1.517 ( 0.000 0.000 -1.588) 1.588 1.519 ( 0.000 0.000 2.670) 2.670 1.552 ( 0.000 0.000 0.006) 0.006 1.555 ( 0.000 0.000 1.546) 1.546 1.565 ( 0.000 0.000 1.065) 1.065 1.574 ( 0.000 0.000 2.013) 2.013 1.632 ( 0.000 0.000 0.411) 0.411 1.650 ( 0.000 0.000 -1.717) 1.717 1.822 ( 0.000 0.000 -3.047) 3.047 1.847 ( 0.000 0.000 -0.493) 0.493 1.849 ( 0.000 0.000 6.823) 6.823 1.885 ( 0.000 0.000 -2.450) 2.450 1.892 ( 0.000 0.000 -1.654) 1.654 1.908 ( 0.000 0.000 -10.089) 10.089 1.916 ( 0.000 0.000 -2.382) 2.382 1.968 ( 0.000 0.000 -4.700) 4.700 2.017 ( 0.000 0.000 0.051) 0.051 2.025 ( 0.000 0.000 -0.503) 0.503 2.060 ( 0.000 0.000 1.142) 1.142 2.079 ( 0.000 0.000 -2.735) 2.735 2.097 ( 0.000 0.000 -2.203) 2.203 2.201 ( 0.000 0.000 3.073) 3.073 2.208 ( 0.000 0.000 3.299) 3.299 2.226 ( 0.000 0.000 -1.198) 1.198 2.266 ( 0.000 0.000 -1.422) 1.422 2.296 ( 0.000 0.000 3.280) 3.280 2.304 ( 0.000 0.000 6.083) 6.083 2.344 ( 0.000 0.000 2.495) 2.495 2.354 ( 0.000 0.000 3.273) 3.273 2.375 ( 0.000 0.000 -3.645) 3.645 2.407 ( 0.000 0.000 -2.303) 2.303 2.435 ( 0.000 0.000 -0.237) 0.237 2.440 ( 0.000 0.000 -1.503) 1.503 2.476 ( 0.000 0.000 0.107) 0.107 2.498 ( 0.000 0.000 -0.597) 0.597 2.537 ( 0.000 0.000 -0.921) 0.921 2.662 ( 0.000 0.000 -3.205) 3.205 3.126 ( 0.000 0.000 0.734) 0.734 3.151 ( 0.000 0.000 1.474) 1.474 3.230 ( 0.000 0.000 1.570) 1.570 3.353 ( 0.000 0.000 -0.308) 0.308 3.982 ( 0.000 0.000 0.037) 0.037 3.982 ( 0.000 0.000 0.023) 0.023 4.038 ( 0.000 0.000 0.621) 0.621 4.365 ( 0.000 0.000 -2.520) 2.520 4.566 ( 0.000 0.000 0.052) 0.052 4.586 ( 0.000 0.000 -0.238) 0.238 4.586 ( 0.000 0.000 1.495) 1.495 4.633 ( 0.000 0.000 -0.899) 0.899 4.896 ( 0.000 0.000 -3.242) 3.242 5.038 ( 0.000 0.000 -3.803) 3.803 5.056 ( 0.000 0.000 -0.382) 0.382 5.096 ( 0.000 0.000 -1.062) 1.062 5.181 ( 0.000 0.000 0.372) 0.372 5.232 ( 0.000 0.000 0.300) 0.300 5.378 ( 0.000 0.000 0.584) 0.584 5.444 ( 0.000 0.000 -0.514) 0.514 ======================= Grid point 26 (11/36) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.213 ( 2.723 0.000 9.710) 10.085 0.313 ( 7.327 0.000 8.526) 11.242 0.629 ( -6.178 0.000 3.569) 7.134 0.632 ( -9.265 0.000 0.515) 9.280 0.674 ( 9.044 0.000 14.751) 17.303 0.789 ( 0.371 0.000 7.770) 7.779 0.843 ( -1.357 0.000 6.462) 6.603 0.873 ( 3.232 0.000 2.909) 4.349 0.930 ( 2.591 0.000 -2.667) 3.718 0.964 ( 2.293 0.000 0.164) 2.299 1.001 ( -0.410 0.000 0.940) 1.025 1.010 ( -2.378 0.000 1.277) 2.700 1.099 ( -5.123 0.000 3.194) 6.038 1.106 ( 1.319 0.000 -2.608) 2.923 1.131 ( -1.704 0.000 -0.796) 1.881 1.173 ( -0.455 0.000 -0.106) 0.467 1.183 ( 2.576 0.000 4.007) 4.763 1.224 ( -0.998 0.000 2.352) 2.555 1.229 ( -2.831 0.000 2.358) 3.684 1.235 ( -0.681 0.000 -0.734) 1.001 1.250 ( -1.204 0.000 2.161) 2.474 1.287 ( -2.834 0.000 3.953) 4.864 1.315 ( 1.533 0.000 1.261) 1.985 1.341 ( 2.144 0.000 1.932) 2.886 1.390 ( -1.208 0.000 -0.140) 1.216 1.444 ( -3.259 0.000 -0.005) 3.259 1.455 ( -3.031 0.000 0.500) 3.073 1.470 ( -3.106 0.000 2.482) 3.976 1.484 ( 0.744 0.000 1.377) 1.566 1.555 ( -1.609 0.000 1.559) 2.240 1.592 ( 0.797 0.000 1.093) 1.353 1.619 ( 5.047 0.000 -0.270) 5.054 1.650 ( 5.475 0.000 1.868) 5.785 1.652 ( -0.987 0.000 -0.754) 1.242 1.694 ( 5.421 0.000 -2.457) 5.952 1.801 ( -0.250 0.000 -1.162) 1.189 1.812 ( -1.597 0.000 -1.554) 2.228 1.868 ( -1.061 0.000 -5.068) 5.178 1.873 ( -2.167 0.000 -0.637) 2.259 1.885 ( 0.440 0.000 0.211) 0.488 1.897 ( -1.151 0.000 -2.221) 2.501 1.960 ( -1.675 0.000 -1.393) 2.178 1.960 ( 3.102 0.000 -0.662) 3.171 1.970 ( -2.370 0.000 -4.082) 4.720 2.018 ( -0.991 0.000 -1.258) 1.601 2.026 ( -2.874 0.000 -1.592) 3.285 2.100 ( 4.580 0.000 -2.550) 5.242 2.139 ( 1.121 0.000 -2.900) 3.109 2.204 ( 1.266 0.000 3.306) 3.540 2.216 ( 0.923 0.000 4.067) 4.170 2.257 ( 1.331 0.000 0.217) 1.348 2.262 ( -2.178 0.000 3.729) 4.319 2.298 ( 2.030 0.000 0.508) 2.092 2.316 ( 0.228 0.000 4.019) 4.026 2.342 ( -0.331 0.000 3.192) 3.209 2.349 ( 0.285 0.000 1.213) 1.246 2.378 ( 0.565 0.000 -1.351) 1.464 2.398 ( -0.800 0.000 -2.502) 2.627 2.434 ( -0.874 0.000 -1.273) 1.544 2.440 ( 0.228 0.000 0.042) 0.232 2.467 ( -0.706 0.000 0.779) 1.051 2.505 ( 0.811 0.000 -0.883) 1.199 2.536 ( -0.271 0.000 -0.801) 0.846 2.559 ( -6.802 0.000 3.228) 7.529 3.133 ( 0.709 0.000 1.126) 1.330 3.159 ( 0.959 0.000 1.368) 1.670 3.204 ( -2.238 0.000 2.183) 3.126 3.260 ( -4.506 0.000 5.668) 7.241 3.980 ( -0.065 0.000 0.046) 0.079 3.982 ( -0.070 0.000 0.079) 0.106 4.096 ( 5.403 0.000 0.296) 5.412 4.338 ( -4.544 0.000 -0.099) 4.545 4.546 ( 5.068 0.000 -0.541) 5.097 4.570 ( 0.297 0.000 -0.009) 0.297 4.583 ( -0.239 0.000 -0.209) 0.317 4.750 ( 1.042 0.000 -5.642) 5.738 4.894 ( 0.219 0.000 -3.675) 3.682 4.990 ( -3.685 0.000 -3.483) 5.070 5.062 ( 0.495 0.000 -0.467) 0.681 5.089 ( -0.585 0.000 -0.947) 1.113 5.201 ( 1.295 0.000 -0.069) 1.297 5.229 ( -0.239 0.000 0.420) 0.483 5.387 ( 0.971 0.000 0.401) 1.050 5.436 ( -0.838 0.000 -0.377) 0.919 ======================= Grid point 27 (12/36) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( -12.089 0.000 -0.875) 12.121 0.385 ( 12.089 0.000 -0.875) 12.121 0.477 ( -8.367 0.000 5.322) 9.917 0.477 ( 8.367 0.000 5.322) 9.917 0.810 ( -1.559 0.000 6.874) 7.049 0.810 ( 1.559 0.000 6.874) 7.049 0.898 ( -9.222 0.000 9.626) 13.331 0.898 ( 9.222 0.000 9.626) 13.331 0.951 ( -3.934 0.000 1.641) 4.263 0.951 ( 3.934 0.000 1.641) 4.263 0.991 ( -3.652 0.000 1.106) 3.816 0.991 ( 3.652 0.000 1.106) 3.816 1.038 ( -4.778 0.000 0.549) 4.810 1.038 ( 4.778 0.000 0.549) 4.810 1.146 ( -2.192 0.000 -1.370) 2.585 1.146 ( 2.192 0.000 -1.370) 2.585 1.195 ( -0.825 0.000 3.648) 3.741 1.195 ( 0.825 0.000 3.648) 3.741 1.219 ( -0.571 0.000 1.524) 1.628 1.219 ( 0.571 0.000 1.524) 1.628 1.272 ( -1.572 0.000 1.091) 1.914 1.272 ( 1.572 0.000 1.091) 1.914 1.360 ( -2.014 0.000 -0.722) 2.140 1.360 ( 2.014 0.000 -0.722) 2.140 1.391 ( -3.025 0.000 2.050) 3.654 1.391 ( 3.025 0.000 2.050) 3.654 1.419 ( -1.161 0.000 0.939) 1.493 1.419 ( 1.161 0.000 0.939) 1.493 1.507 ( -2.042 0.000 1.599) 2.593 1.507 ( 2.042 0.000 1.599) 2.593 1.620 ( -1.663 0.000 0.038) 1.663 1.620 ( 1.663 0.000 0.038) 1.663 1.727 ( -3.953 0.000 -0.816) 4.036 1.727 ( 3.953 0.000 -0.816) 4.036 1.781 ( -2.686 0.000 -2.030) 3.367 1.781 ( 2.686 0.000 -2.030) 3.367 1.783 ( -4.775 0.000 1.941) 5.154 1.783 ( 4.775 0.000 1.941) 5.154 1.870 ( -1.206 0.000 -2.573) 2.841 1.870 ( 1.206 0.000 -2.573) 2.841 1.910 ( -1.711 0.000 -2.342) 2.900 1.910 ( 1.711 0.000 -2.342) 2.900 1.973 ( -1.612 0.000 -3.876) 4.198 1.973 ( 1.612 0.000 -3.876) 4.198 2.006 ( -1.918 0.000 -1.708) 2.568 2.006 ( 1.918 0.000 -1.708) 2.568 2.157 ( -0.769 0.000 -0.958) 1.229 2.157 ( 0.769 0.000 -0.958) 1.229 2.230 ( -0.511 0.000 2.793) 2.840 2.230 ( 0.511 0.000 2.793) 2.840 2.243 ( -2.008 0.000 2.825) 3.466 2.243 ( 2.008 0.000 2.825) 3.466 2.325 ( -1.083 0.000 3.342) 3.513 2.325 ( 1.083 0.000 3.342) 3.513 2.341 ( -1.883 0.000 0.311) 1.909 2.341 ( 1.883 0.000 0.311) 1.909 2.406 ( -1.647 0.000 -2.322) 2.847 2.406 ( 1.647 0.000 -2.322) 2.847 2.410 ( -2.654 0.000 2.053) 3.355 2.410 ( 2.654 0.000 2.053) 3.355 2.474 ( -1.664 0.000 1.016) 1.950 2.474 ( 1.664 0.000 1.016) 1.950 2.524 ( -0.849 0.000 -0.794) 1.162 2.524 ( 0.849 0.000 -0.794) 1.162 3.157 ( -1.683 0.000 1.739) 2.420 3.157 ( 1.683 0.000 1.739) 2.420 3.197 ( -2.261 0.000 3.288) 3.991 3.197 ( 2.261 0.000 3.288) 3.991 3.980 ( -0.039 0.000 0.095) 0.102 3.980 ( 0.039 0.000 0.095) 0.102 4.223 ( -6.469 0.000 -0.088) 6.470 4.223 ( 6.469 0.000 -0.088) 6.470 4.577 ( -0.387 0.000 -0.124) 0.407 4.577 ( 0.387 0.000 -0.124) 0.407 4.680 ( -6.442 0.000 -3.176) 7.183 4.680 ( 6.442 0.000 -3.176) 7.183 4.922 ( -2.635 0.000 -3.743) 4.578 4.922 ( 2.635 0.000 -3.743) 4.578 5.075 ( -0.760 0.000 -0.692) 1.028 5.075 ( 0.760 0.000 -0.692) 1.028 5.221 ( -0.623 0.000 0.130) 0.637 5.221 ( 0.623 0.000 0.130) 0.637 5.412 ( -1.364 0.000 -0.010) 1.364 5.412 ( 1.364 0.000 -0.010) 1.364 ======================= Grid point 30 (13/36) ======================= q-point: ( 0.00 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.319 ( 0.000 6.698 7.541) 10.086 0.420 ( 0.000 8.173 9.870) 12.815 0.648 ( 0.000 7.341 5.280) 9.042 0.684 ( 0.000 -0.194 4.434) 4.438 0.722 ( 0.000 -5.744 7.085) 9.121 0.845 ( 0.000 7.859 1.667) 8.034 0.854 ( 0.000 -0.213 4.568) 4.573 0.857 ( 0.000 0.470 2.937) 2.974 0.893 ( 0.000 0.345 -1.076) 1.130 0.917 ( 0.000 2.461 -0.303) 2.479 1.033 ( 0.000 2.398 1.348) 2.751 1.049 ( 0.000 -2.681 0.169) 2.686 1.073 ( 0.000 0.395 2.424) 2.456 1.092 ( 0.000 -0.311 1.238) 1.276 1.149 ( 0.000 -1.525 2.466) 2.899 1.164 ( 0.000 1.894 0.561) 1.975 1.224 ( 0.000 -0.595 -0.439) 0.740 1.245 ( 0.000 3.341 0.161) 3.345 1.268 ( 0.000 2.057 2.075) 2.922 1.280 ( 0.000 0.393 1.367) 1.422 1.284 ( 0.000 -1.369 2.418) 2.779 1.315 ( 0.000 1.792 1.488) 2.329 1.342 ( 0.000 3.177 1.038) 3.343 1.406 ( 0.000 1.725 1.978) 2.624 1.410 ( 0.000 -2.767 2.182) 3.524 1.427 ( 0.000 -0.044 1.521) 1.522 1.455 ( 0.000 -0.757 4.999) 5.056 1.486 ( 0.000 -3.077 0.869) 3.197 1.521 ( 0.000 0.885 -1.695) 1.912 1.534 ( 0.000 -1.652 -0.284) 1.676 1.546 ( 0.000 0.444 0.368) 0.577 1.581 ( 0.000 -1.126 -0.939) 1.466 1.588 ( 0.000 -0.493 0.146) 0.514 1.600 ( 0.000 -0.318 -1.716) 1.745 1.622 ( 0.000 -1.769 0.591) 1.865 1.776 ( 0.000 -4.184 -0.817) 4.263 1.795 ( 0.000 -1.401 -1.345) 1.942 1.831 ( 0.000 -1.521 3.878) 4.165 1.870 ( 0.000 -0.644 -0.733) 0.976 1.889 ( 0.000 -2.156 -0.773) 2.290 1.905 ( 0.000 0.278 -6.600) 6.605 1.932 ( 0.000 0.530 -3.550) 3.589 1.983 ( 0.000 0.961 -4.354) 4.458 2.007 ( 0.000 -0.519 0.171) 0.547 2.040 ( 0.000 1.438 -1.598) 2.150 2.064 ( 0.000 0.480 -1.197) 1.290 2.117 ( 0.000 1.612 -2.714) 3.156 2.141 ( 0.000 3.432 -3.065) 4.601 2.198 ( 0.000 -0.303 2.190) 2.211 2.217 ( 0.000 0.653 2.750) 2.827 2.246 ( 0.000 1.309 1.319) 1.858 2.276 ( 0.000 0.337 0.400) 0.523 2.287 ( 0.000 -1.324 5.930) 6.076 2.302 ( 0.000 1.520 1.909) 2.440 2.328 ( 0.000 -1.378 2.556) 2.904 2.343 ( 0.000 -0.015 1.860) 1.860 2.392 ( 0.000 0.942 -1.542) 1.807 2.400 ( 0.000 -0.564 -1.183) 1.310 2.438 ( 0.000 0.145 -0.348) 0.376 2.443 ( 0.000 -0.267 -1.515) 1.538 2.468 ( 0.000 -0.729 0.075) 0.732 2.475 ( 0.000 -4.413 0.181) 4.417 2.487 ( 0.000 -0.858 -0.588) 1.041 2.543 ( 0.000 -7.420 3.672) 8.279 3.126 ( 0.000 0.073 0.809) 0.812 3.144 ( 0.000 -0.627 1.540) 1.663 3.230 ( 0.000 0.022 1.803) 1.803 3.259 ( 0.000 -3.265 5.075) 6.035 3.989 ( 0.000 0.602 0.124) 0.614 4.005 ( 0.000 1.485 -0.540) 1.580 4.036 ( 0.000 0.767 1.098) 1.339 4.267 ( 0.000 -7.116 -1.146) 7.207 4.511 ( 0.000 0.153 1.812) 1.819 4.592 ( 0.000 2.592 -0.838) 2.724 4.617 ( 0.000 0.215 0.665) 0.699 4.724 ( 0.000 0.410 -3.373) 3.397 4.894 ( 0.000 0.881 -2.506) 2.657 5.011 ( 0.000 -2.107 -2.489) 3.261 5.041 ( 0.000 -0.941 -1.607) 1.863 5.074 ( 0.000 -1.488 -1.428) 2.062 5.219 ( 0.000 2.921 0.524) 2.968 5.270 ( 0.000 3.267 0.390) 3.291 5.351 ( 0.000 -2.335 0.603) 2.412 5.417 ( 0.000 -2.439 -0.312) 2.459 ======================= Grid point 31 (14/36) ======================= q-point: ( 0.25 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.276 ( -0.131 6.978 5.797) 9.073 0.480 ( 4.750 9.008 7.195) 12.469 0.605 ( -8.341 -1.586 -1.649) 8.649 0.694 ( -0.148 -4.292 3.153) 5.328 0.733 ( 0.119 -4.420 4.727) 6.473 0.762 ( -5.122 5.976 4.873) 9.257 0.817 ( -0.850 -0.678 5.422) 5.530 0.829 ( 3.320 5.951 9.221) 11.466 0.907 ( -1.449 -0.551 2.643) 3.064 0.968 ( 0.184 0.415 0.892) 1.001 0.992 ( 1.526 0.418 0.329) 1.616 1.050 ( -1.480 0.154 2.537) 2.941 1.101 ( 1.351 1.413 1.147) 2.267 1.128 ( 1.321 -0.646 1.279) 1.949 1.142 ( -0.236 2.527 -1.018) 2.735 1.170 ( 0.678 0.160 1.733) 1.868 1.212 ( -1.726 0.420 1.816) 2.541 1.234 ( -1.060 0.739 1.024) 1.649 1.261 ( -0.337 2.777 0.725) 2.890 1.274 ( -2.513 1.811 2.328) 3.875 1.287 ( 1.607 3.412 0.604) 3.820 1.310 ( 0.282 -0.342 0.578) 0.729 1.351 ( -0.690 3.658 0.561) 3.764 1.368 ( 1.821 3.445 3.156) 5.014 1.409 ( -1.629 -0.756 1.438) 2.301 1.424 ( 0.546 -1.119 2.228) 2.553 1.441 ( -2.468 -0.526 -0.425) 2.559 1.460 ( -0.279 -1.725 1.515) 2.313 1.480 ( -2.054 0.748 0.336) 2.212 1.534 ( -1.709 0.071 1.095) 2.031 1.563 ( 0.056 -1.001 1.651) 1.932 1.590 ( -0.425 -3.520 0.959) 3.673 1.613 ( 3.298 -2.719 0.230) 4.280 1.632 ( 1.828 -2.288 0.774) 3.029 1.658 ( 3.211 -2.574 -1.079) 4.255 1.764 ( -0.867 -3.290 -1.242) 3.622 1.797 ( 0.902 -2.299 -1.897) 3.114 1.817 ( -0.367 -1.213 -1.142) 1.706 1.862 ( -1.161 -0.240 -2.427) 2.701 1.865 ( -1.222 -0.762 -3.259) 3.563 1.954 ( 0.069 1.372 -2.436) 2.797 1.960 ( 2.202 0.140 -1.043) 2.441 1.983 ( 0.357 1.781 -1.523) 2.370 1.992 ( -1.822 1.308 -3.926) 4.522 2.016 ( -0.704 1.557 -1.206) 2.091 2.074 ( 0.659 0.219 -1.790) 1.920 2.102 ( -0.098 1.338 -1.931) 2.351 2.138 ( 0.505 0.341 -1.612) 1.723 2.199 ( 0.668 0.193 2.850) 2.933 2.235 ( 0.702 0.551 3.242) 3.363 2.256 ( -0.517 0.670 3.186) 3.297 2.272 ( 0.236 -0.012 0.972) 1.000 2.297 ( 0.561 -1.084 2.909) 3.154 2.306 ( 0.405 -0.887 3.837) 3.959 2.319 ( -0.395 -0.115 2.149) 2.188 2.340 ( -0.206 -0.300 1.773) 1.810 2.385 ( -0.005 0.280 -0.677) 0.732 2.398 ( -0.523 -0.011 -2.005) 2.072 2.429 ( -0.971 -1.140 -0.200) 1.511 2.431 ( -1.506 -1.159 0.040) 1.900 2.458 ( 0.267 -0.199 -0.093) 0.345 2.489 ( -0.169 -1.677 -0.046) 1.686 2.494 ( 1.222 -1.386 -0.479) 1.909 2.530 ( -0.781 -2.590 1.567) 3.126 3.135 ( 0.883 0.232 1.105) 1.433 3.154 ( 1.052 -0.461 1.523) 1.908 3.206 ( -2.059 0.185 2.309) 3.099 3.232 ( -2.087 -1.455 4.149) 4.867 3.999 ( 0.674 1.424 0.082) 1.578 4.013 ( 0.297 2.942 -0.127) 2.960 4.075 ( 4.012 -1.453 0.687) 4.323 4.248 ( -2.357 -6.294 -0.281) 6.726 4.545 ( 3.944 0.353 -0.270) 3.969 4.596 ( 0.192 1.610 -0.734) 1.780 4.607 ( -0.669 0.533 0.024) 0.856 4.724 ( -1.484 -2.508 -3.334) 4.428 4.902 ( 0.988 1.458 -2.703) 3.226 4.988 ( -2.237 0.198 -3.518) 4.174 5.036 ( 0.059 -2.092 -0.599) 2.177 5.067 ( -0.730 -1.704 -1.466) 2.363 5.234 ( 1.154 2.668 0.311) 2.923 5.267 ( -0.335 3.131 0.358) 3.170 5.360 ( 0.923 -2.355 0.516) 2.581 5.408 ( -0.853 -2.462 -0.173) 2.611 ======================= Grid point 32 (15/36) ======================= q-point: (-0.50 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( -9.976 2.998 -0.867) 10.452 0.388 ( 9.976 2.998 -0.867) 10.452 0.611 ( -6.900 6.912 5.851) 11.385 0.611 ( 6.900 6.912 5.851) 11.385 0.713 ( -1.971 -8.460 2.719) 9.102 0.713 ( 1.971 -8.460 2.719) 9.102 0.835 ( -3.617 -3.464 6.382) 8.113 0.835 ( 3.617 -3.464 6.382) 8.113 0.984 ( -2.520 3.764 4.125) 6.127 0.984 ( 2.520 3.764 4.125) 6.127 0.998 ( -4.198 2.828 4.360) 6.680 0.998 ( 4.198 2.828 4.360) 6.680 1.100 ( -1.871 2.266 0.021) 2.939 1.100 ( 1.871 2.266 0.021) 2.939 1.169 ( -1.962 1.268 2.164) 3.184 1.169 ( 1.962 1.268 2.164) 3.184 1.202 ( -1.748 -0.076 0.450) 1.806 1.202 ( 1.748 -0.076 0.450) 1.806 1.262 ( -0.188 1.801 0.959) 2.049 1.262 ( 0.188 1.801 0.959) 2.049 1.305 ( -0.329 3.790 0.046) 3.804 1.305 ( 0.329 3.790 0.046) 3.804 1.373 ( -1.501 0.153 -0.837) 1.725 1.373 ( 1.501 0.153 -0.837) 1.725 1.411 ( -1.059 1.114 2.051) 2.563 1.411 ( 1.059 1.114 2.051) 2.563 1.432 ( -1.753 2.222 1.928) 3.425 1.432 ( 1.753 2.222 1.928) 3.425 1.485 ( -1.738 -1.106 1.578) 2.594 1.485 ( 1.738 -1.106 1.578) 2.594 1.573 ( -1.160 -3.078 0.939) 3.421 1.573 ( 1.160 -3.078 0.939) 3.421 1.664 ( -1.362 -5.930 1.332) 6.229 1.664 ( 1.362 -5.930 1.332) 6.229 1.715 ( -4.220 -2.934 0.328) 5.150 1.715 ( 4.220 -2.934 0.328) 5.150 1.823 ( -2.079 0.674 -3.196) 3.872 1.823 ( 2.079 0.674 -3.196) 3.872 1.841 ( -1.335 -1.147 -3.480) 3.900 1.841 ( 1.335 -1.147 -3.480) 3.900 1.948 ( -0.863 2.011 -1.444) 2.622 1.948 ( 0.863 2.011 -1.444) 2.622 1.982 ( -1.198 0.788 -3.077) 3.395 1.982 ( 1.198 0.788 -3.077) 3.395 2.046 ( -1.375 2.869 -1.821) 3.665 2.046 ( 1.375 2.869 -1.821) 3.665 2.142 ( -0.793 -1.297 -1.109) 1.881 2.142 ( 0.793 -1.297 -1.109) 1.881 2.221 ( -0.971 -0.136 3.498) 3.633 2.221 ( 0.971 -0.136 3.498) 3.633 2.263 ( -0.822 0.740 1.748) 2.069 2.263 ( 0.822 0.740 1.748) 2.069 2.297 ( -0.588 -1.685 4.562) 4.899 2.297 ( 0.588 -1.685 4.562) 4.899 2.337 ( -0.743 -0.685 1.446) 1.764 2.337 ( 0.743 -0.685 1.446) 1.764 2.388 ( -0.384 -0.431 0.369) 0.685 2.388 ( 0.384 -0.431 0.369) 0.685 2.411 ( -0.474 -0.444 -1.563) 1.692 2.411 ( 0.474 -0.444 -1.563) 1.692 2.474 ( -0.965 0.254 -0.010) 0.998 2.474 ( 0.965 0.254 -0.010) 0.998 2.516 ( -0.799 -1.039 -0.306) 1.346 2.516 ( 0.799 -1.039 -0.306) 1.346 3.162 ( -1.743 0.463 1.634) 2.434 3.162 ( 1.743 0.463 1.634) 2.434 3.188 ( -1.959 -0.651 2.697) 3.397 3.188 ( 1.959 -0.651 2.697) 3.397 4.011 ( -0.469 2.761 0.147) 2.805 4.011 ( 0.469 2.761 0.147) 2.805 4.172 ( -4.871 -3.872 0.137) 6.224 4.172 ( 4.871 -3.872 0.137) 6.224 4.597 ( -0.248 0.919 -0.433) 1.046 4.597 ( 0.248 0.919 -0.433) 1.046 4.650 ( -5.230 -2.233 -2.311) 6.138 4.650 ( 5.230 -2.233 -2.311) 6.138 4.937 ( -2.393 1.669 -3.205) 4.334 4.937 ( 2.393 1.669 -3.205) 4.334 5.048 ( -0.985 -2.216 -0.969) 2.612 5.048 ( 0.985 -2.216 -0.969) 2.612 5.255 ( -0.821 2.777 0.257) 2.907 5.255 ( 0.821 2.777 0.257) 2.907 5.385 ( -1.358 -2.413 0.155) 2.774 5.385 ( 1.358 -2.413 0.155) 2.774 ======================= Grid point 35 (16/36) ======================= q-point: ( 0.00 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 0.000 -5.674 0.531) 5.699 0.472 ( 0.000 5.674 0.531) 5.699 0.602 ( 0.000 -3.868 8.943) 9.744 0.602 ( 0.000 3.868 8.943) 9.744 0.849 ( 0.000 -0.070 3.493) 3.494 0.849 ( 0.000 0.070 3.493) 3.494 0.869 ( 0.000 -2.294 -3.442) 4.137 0.869 ( 0.000 2.294 -3.442) 4.137 0.991 ( 0.000 -6.023 2.661) 6.585 0.991 ( 0.000 6.023 2.661) 6.585 1.046 ( 0.000 -1.022 2.756) 2.940 1.046 ( 0.000 1.022 2.756) 2.940 1.077 ( 0.000 -0.054 3.206) 3.207 1.077 ( 0.000 0.054 3.206) 3.207 1.131 ( 0.000 -2.821 5.223) 5.936 1.131 ( 0.000 2.821 5.223) 5.936 1.212 ( 0.000 -0.583 -0.071) 0.587 1.212 ( 0.000 0.583 -0.071) 0.587 1.296 ( 0.000 -0.357 2.009) 2.041 1.296 ( 0.000 0.357 2.009) 2.041 1.347 ( 0.000 -0.759 1.399) 1.592 1.347 ( 0.000 0.759 1.399) 1.592 1.353 ( 0.000 -1.258 1.143) 1.700 1.353 ( 0.000 1.258 1.143) 1.700 1.442 ( 0.000 -0.814 0.602) 1.013 1.442 ( 0.000 0.814 0.602) 1.013 1.470 ( 0.000 -1.153 2.143) 2.433 1.470 ( 0.000 1.153 2.143) 2.433 1.491 ( 0.000 -0.801 0.587) 0.993 1.491 ( 0.000 0.801 0.587) 0.993 1.561 ( 0.000 -2.414 -1.557) 2.872 1.561 ( 0.000 2.414 -1.557) 2.872 1.572 ( 0.000 -0.986 -1.647) 1.919 1.572 ( 0.000 0.986 -1.647) 1.919 1.673 ( 0.000 -5.239 -0.486) 5.262 1.673 ( 0.000 5.239 -0.486) 5.262 1.797 ( 0.000 -1.143 0.327) 1.189 1.797 ( 0.000 1.143 0.327) 1.189 1.861 ( 0.000 -0.210 0.370) 0.425 1.861 ( 0.000 0.210 0.370) 0.425 1.921 ( 0.000 -1.011 -4.203) 4.323 1.921 ( 0.000 1.011 -4.203) 4.323 1.997 ( 0.000 -0.469 -1.521) 1.591 1.997 ( 0.000 0.469 -1.521) 1.591 2.065 ( 0.000 -0.571 -3.367) 3.415 2.065 ( 0.000 0.571 -3.367) 3.415 2.161 ( 0.000 -1.824 -0.816) 1.998 2.161 ( 0.000 1.824 -0.816) 1.998 2.210 ( 0.000 -1.524 -0.142) 1.531 2.210 ( 0.000 1.524 -0.142) 1.531 2.261 ( 0.000 -0.829 5.432) 5.495 2.261 ( 0.000 0.829 5.432) 5.495 2.296 ( 0.000 -1.423 2.479) 2.858 2.296 ( 0.000 1.423 2.479) 2.858 2.360 ( 0.000 -3.465 1.928) 3.965 2.360 ( 0.000 3.465 1.928) 3.965 2.384 ( 0.000 -3.657 0.883) 3.762 2.384 ( 0.000 3.657 0.883) 3.762 2.410 ( 0.000 -1.162 -0.513) 1.270 2.410 ( 0.000 1.162 -0.513) 1.270 2.452 ( 0.000 -0.582 -0.332) 0.670 2.452 ( 0.000 0.582 -0.332) 0.670 2.472 ( 0.000 -0.203 -0.031) 0.205 2.472 ( 0.000 0.203 -0.031) 0.205 3.131 ( 0.000 -0.450 1.137) 1.222 3.131 ( 0.000 0.450 1.137) 1.222 3.232 ( 0.000 -0.257 2.778) 2.790 3.232 ( 0.000 0.257 2.778) 2.790 4.004 ( 0.000 -0.686 0.059) 0.688 4.004 ( 0.000 0.686 0.059) 0.688 4.119 ( 0.000 -6.142 0.029) 6.142 4.119 ( 0.000 6.142 0.029) 6.142 4.564 ( 0.000 -3.802 -0.095) 3.803 4.564 ( 0.000 3.802 -0.095) 3.803 4.670 ( 0.000 -4.123 -1.470) 4.377 4.670 ( 0.000 4.123 -1.470) 4.377 4.949 ( 0.000 -3.496 -1.012) 3.639 4.949 ( 0.000 3.496 -1.012) 3.639 5.044 ( 0.000 -1.103 -2.454) 2.690 5.044 ( 0.000 1.103 -2.454) 2.690 5.288 ( 0.000 -3.287 0.609) 3.343 5.288 ( 0.000 3.287 0.609) 3.343 5.349 ( 0.000 -3.711 0.128) 3.713 5.349 ( 0.000 3.711 0.128) 3.713 ======================= Grid point 37 (17/36) ======================= q-point: ( 0.25 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( -0.101 -9.229 1.032) 9.287 0.463 ( -0.101 9.229 1.032) 9.287 0.617 ( -0.012 -4.133 6.791) 7.950 0.617 ( -0.012 4.133 6.791) 7.950 0.709 ( -6.291 -5.171 1.246) 8.238 0.709 ( -6.291 5.171 1.246) 8.238 0.877 ( -5.376 -2.452 5.952) 8.387 0.877 ( -5.376 2.452 5.952) 8.387 0.988 ( 1.464 -1.620 0.140) 2.188 0.988 ( 1.464 1.620 0.140) 2.188 1.034 ( 1.324 -3.472 1.959) 4.201 1.034 ( 1.324 3.472 1.959) 4.201 1.138 ( 2.566 -2.861 2.562) 4.619 1.138 ( 2.566 2.861 2.562) 4.619 1.157 ( 2.666 -4.328 4.029) 6.487 1.157 ( 2.666 4.328 4.029) 6.487 1.208 ( -0.327 -1.141 0.479) 1.280 1.208 ( -0.327 1.141 0.479) 1.280 1.281 ( -0.679 -1.673 1.241) 2.191 1.281 ( -0.679 1.673 1.241) 2.191 1.346 ( -0.939 -2.217 1.507) 2.840 1.346 ( -0.939 2.217 1.507) 2.840 1.367 ( -0.240 -2.227 -0.910) 2.418 1.367 ( -0.240 2.227 -0.910) 2.418 1.413 ( -0.567 -0.484 0.621) 0.970 1.413 ( -0.567 0.484 0.621) 0.970 1.484 ( 1.774 -4.524 2.490) 5.460 1.484 ( 1.774 4.524 2.490) 5.460 1.504 ( -0.383 -3.495 1.872) 3.983 1.504 ( -0.383 3.495 1.872) 3.983 1.528 ( -1.270 -2.877 0.512) 3.186 1.528 ( -1.270 2.877 0.512) 3.186 1.589 ( 0.246 -2.756 0.054) 2.767 1.589 ( 0.246 2.756 0.054) 2.767 1.665 ( -1.145 -5.174 -0.481) 5.321 1.665 ( -1.145 5.174 -0.481) 5.321 1.787 ( 0.785 -0.725 -2.159) 2.409 1.787 ( 0.785 0.725 -2.159) 2.409 1.861 ( -0.377 -0.052 -2.303) 2.334 1.861 ( -0.377 0.052 -2.303) 2.334 1.965 ( 1.366 -0.206 -2.567) 2.915 1.965 ( 1.366 0.206 -2.567) 2.915 2.003 ( 0.512 -0.293 -3.027) 3.084 2.003 ( 0.512 0.293 -3.027) 3.084 2.055 ( 0.395 -1.366 -1.176) 1.845 2.055 ( 0.395 1.366 -1.176) 1.845 2.133 ( -1.305 -1.359 -0.274) 1.903 2.133 ( -1.305 1.359 -0.274) 1.903 2.222 ( 0.400 -1.679 2.100) 2.718 2.222 ( 0.400 1.679 2.100) 2.718 2.264 ( -0.881 -0.673 3.613) 3.779 2.264 ( -0.881 0.673 3.613) 3.779 2.288 ( 0.592 -0.987 2.854) 3.077 2.288 ( 0.592 0.987 2.854) 3.077 2.340 ( -1.449 -0.474 1.674) 2.264 2.340 ( -1.449 0.474 1.674) 2.264 2.390 ( -0.064 -1.055 1.048) 1.488 2.390 ( -0.064 1.055 1.048) 1.488 2.403 ( -0.198 -0.722 -1.476) 1.655 2.403 ( -0.198 0.722 -1.476) 1.655 2.467 ( 1.211 -0.771 -0.474) 1.512 2.467 ( 1.211 0.771 -0.474) 1.512 2.487 ( 0.822 -0.832 -0.036) 1.170 2.487 ( 0.822 0.832 -0.036) 1.170 3.143 ( 1.109 -0.509 1.312) 1.792 3.143 ( 1.109 0.509 1.312) 1.792 3.213 ( -1.690 -0.506 2.493) 3.054 3.213 ( -1.690 0.506 2.493) 3.054 4.032 ( 2.504 -1.557 0.111) 2.951 4.032 ( 2.504 1.557 0.111) 2.951 4.116 ( -0.571 -5.603 0.135) 5.634 4.116 ( -0.571 5.603 0.135) 5.634 4.575 ( 1.176 -2.340 -0.594) 2.685 4.575 ( 1.176 2.340 -0.594) 2.685 4.653 ( -1.617 -3.565 -1.386) 4.153 4.653 ( -1.617 3.565 -1.386) 4.153 4.959 ( 1.066 -3.202 -1.251) 3.599 4.959 ( 1.066 3.202 -1.251) 3.599 5.029 ( -1.512 -1.671 -2.387) 3.283 5.029 ( -1.512 1.671 -2.387) 3.283 5.298 ( 0.985 -3.159 0.525) 3.350 5.298 ( 0.985 3.159 0.525) 3.350 5.342 ( -0.708 -3.570 0.184) 3.644 5.342 ( -0.708 3.570 0.184) 3.644 ======================= Grid point 39 (18/36) ======================= q-point: (-0.50 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( -5.248 -8.034 0.551) 9.612 0.511 ( 4.538 -7.925 0.551) 9.149 0.511 ( -4.538 7.925 0.551) 9.149 0.511 ( 5.248 8.034 0.551) 9.612 0.747 ( -5.981 -4.832 7.855) 10.992 0.747 ( 5.675 -4.739 7.855) 10.787 0.747 ( -5.675 4.739 7.855) 10.787 0.747 ( 5.981 4.832 7.855) 10.992 1.030 ( -1.157 -1.690 1.058) 2.306 1.030 ( 0.063 -1.589 1.058) 1.910 1.030 ( -0.063 1.589 1.058) 1.910 1.030 ( 1.157 1.690 1.058) 2.306 1.174 ( -1.452 -2.384 0.572) 2.849 1.174 ( 1.442 -2.382 0.572) 2.843 1.174 ( -1.442 2.382 0.572) 2.843 1.174 ( 1.452 2.384 0.572) 2.849 1.249 ( -3.440 -5.694 2.893) 7.254 1.249 ( 3.423 -5.692 2.893) 7.244 1.249 ( -3.423 5.692 2.893) 7.244 1.249 ( 3.440 5.694 2.893) 7.254 1.335 ( -1.020 -1.378 -0.565) 1.805 1.335 ( 0.961 -1.368 -0.565) 1.765 1.335 ( -0.961 1.368 -0.565) 1.765 1.335 ( 1.020 1.378 -0.565) 1.805 1.454 ( -3.187 -1.649 1.972) 4.095 1.454 ( 1.468 -0.847 1.972) 2.601 1.454 ( -1.468 0.847 1.972) 2.601 1.454 ( 3.187 1.649 1.972) 4.095 1.514 ( -0.931 -5.571 2.737) 6.277 1.514 ( 0.930 -5.571 2.737) 6.277 1.514 ( -0.930 5.571 2.737) 6.277 1.514 ( 0.931 5.571 2.737) 6.277 1.622 ( -2.700 -4.737 -0.285) 5.460 1.622 ( 2.696 -4.736 -0.285) 5.457 1.622 ( -2.696 4.736 -0.285) 5.457 1.622 ( 2.700 4.737 -0.285) 5.460 1.829 ( -2.487 -0.179 -3.537) 4.328 1.829 ( -2.462 0.032 -3.537) 4.310 1.829 ( 2.462 -0.032 -3.537) 4.310 1.829 ( 2.487 0.179 -3.537) 4.328 1.982 ( -1.502 -0.983 -2.232) 2.865 1.982 ( 0.008 -0.634 -2.232) 2.321 1.982 ( -0.008 0.634 -2.232) 2.321 1.982 ( 1.502 0.983 -2.232) 2.865 2.104 ( -1.856 -2.163 -1.196) 3.091 2.104 ( -0.254 -1.958 -1.196) 2.308 2.104 ( 0.254 1.958 -1.196) 2.308 2.104 ( 1.856 2.163 -1.196) 3.091 2.236 ( -0.950 -1.568 3.517) 3.966 2.236 ( 0.143 -1.496 3.517) 3.825 2.236 ( -0.143 1.496 3.517) 3.825 2.236 ( 0.950 1.568 3.517) 3.966 2.310 ( -1.325 -1.587 2.602) 3.323 2.310 ( 1.181 -1.559 2.602) 3.255 2.310 ( -1.181 1.559 2.602) 3.255 2.310 ( 1.325 1.587 2.602) 3.323 2.395 ( -0.512 -0.814 -0.735) 1.210 2.395 ( 0.405 -0.799 -0.735) 1.159 2.395 ( -0.405 0.799 -0.735) 1.159 2.395 ( 0.512 0.814 -0.735) 1.210 2.489 ( -0.630 -1.166 -0.389) 1.381 2.489 ( 0.574 -1.159 -0.389) 1.350 2.489 ( -0.574 1.159 -0.389) 1.350 2.489 ( 0.630 1.166 -0.389) 1.381 3.174 ( -1.907 -0.624 1.852) 2.731 3.174 ( -1.659 0.410 1.852) 2.521 3.174 ( 1.659 -0.410 1.852) 2.521 3.174 ( 1.907 0.624 1.852) 2.731 4.086 ( -2.309 -4.025 0.209) 4.644 4.086 ( 2.122 -3.999 0.209) 4.532 4.086 ( -2.122 3.999 0.209) 4.532 4.086 ( 2.309 4.025 0.209) 4.644 4.612 ( -2.239 -1.066 -1.208) 2.758 4.612 ( -0.731 0.124 -1.208) 1.417 4.612 ( 0.731 -0.124 -1.208) 1.417 4.612 ( 2.239 1.066 -1.208) 2.758 4.991 ( -1.806 -2.956 -1.863) 3.933 4.991 ( 1.412 -2.901 -1.863) 3.726 4.991 ( -1.412 2.901 -1.863) 3.726 4.991 ( 1.806 2.956 -1.863) 3.933 5.322 ( -1.179 -3.269 0.330) 3.491 5.322 ( 1.173 -3.268 0.330) 3.488 5.322 ( -1.173 3.268 0.330) 3.488 5.322 ( 1.179 3.269 0.330) 3.491 ======================= Grid point 50 (19/36) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 0.000 0.000 11.216) 11.216 0.502 ( 0.000 0.000 13.866) 13.866 0.728 ( 0.000 0.000 2.618) 2.618 0.758 ( 0.000 0.000 2.803) 2.803 0.906 ( 0.000 0.000 4.385) 4.385 0.910 ( 0.000 0.000 4.371) 4.371 0.923 ( 0.000 0.000 14.418) 14.418 0.962 ( 0.000 0.000 7.540) 7.540 0.976 ( 0.000 0.000 5.443) 5.443 0.984 ( 0.000 0.000 4.845) 4.845 1.025 ( 0.000 0.000 -3.528) 3.528 1.027 ( 0.000 0.000 3.048) 3.048 1.091 ( 0.000 0.000 0.798) 0.798 1.111 ( 0.000 0.000 2.247) 2.247 1.190 ( 0.000 0.000 1.662) 1.662 1.221 ( 0.000 0.000 4.131) 4.131 1.228 ( 0.000 0.000 5.550) 5.550 1.242 ( 0.000 0.000 1.834) 1.834 1.246 ( 0.000 0.000 0.009) 0.009 1.251 ( 0.000 0.000 -2.683) 2.683 1.347 ( 0.000 0.000 4.170) 4.170 1.350 ( 0.000 0.000 3.211) 3.211 1.356 ( 0.000 0.000 2.638) 2.638 1.413 ( 0.000 0.000 0.889) 0.889 1.417 ( 0.000 0.000 -0.340) 0.340 1.441 ( 0.000 0.000 -3.315) 3.315 1.462 ( 0.000 0.000 -2.606) 2.606 1.472 ( 0.000 0.000 -2.321) 2.321 1.533 ( 0.000 0.000 0.427) 0.427 1.573 ( 0.000 0.000 1.124) 1.124 1.604 ( 0.000 0.000 3.191) 3.191 1.616 ( 0.000 0.000 -1.610) 1.610 1.630 ( 0.000 0.000 0.220) 0.220 1.640 ( 0.000 0.000 2.379) 2.379 1.643 ( 0.000 0.000 5.155) 5.155 1.721 ( 0.000 0.000 -7.307) 7.307 1.740 ( 0.000 0.000 -4.802) 4.802 1.799 ( 0.000 0.000 -4.243) 4.243 1.829 ( 0.000 0.000 -5.432) 5.432 1.859 ( 0.000 0.000 -1.464) 1.464 1.891 ( 0.000 0.000 1.029) 1.029 1.925 ( 0.000 0.000 -1.255) 1.255 1.946 ( 0.000 0.000 -7.893) 7.893 1.961 ( 0.000 0.000 -5.329) 5.329 1.976 ( 0.000 0.000 4.005) 4.005 1.986 ( 0.000 0.000 -5.554) 5.554 2.069 ( 0.000 0.000 3.169) 3.169 2.086 ( 0.000 0.000 1.023) 1.023 2.184 ( 0.000 0.000 -4.282) 4.282 2.220 ( 0.000 0.000 -6.429) 6.429 2.223 ( 0.000 0.000 -0.161) 0.161 2.244 ( 0.000 0.000 -0.260) 0.260 2.324 ( 0.000 0.000 3.183) 3.183 2.340 ( 0.000 0.000 -2.033) 2.033 2.376 ( 0.000 0.000 -1.931) 1.931 2.389 ( 0.000 0.000 3.180) 3.180 2.404 ( 0.000 0.000 -1.361) 1.361 2.405 ( 0.000 0.000 1.502) 1.502 2.408 ( 0.000 0.000 -2.562) 2.562 2.419 ( 0.000 0.000 4.309) 4.309 2.477 ( 0.000 0.000 0.661) 0.661 2.491 ( 0.000 0.000 0.412) 0.412 2.526 ( 0.000 0.000 0.010) 0.010 2.598 ( 0.000 0.000 -3.037) 3.037 3.165 ( 0.000 0.000 3.375) 3.375 3.209 ( 0.000 0.000 4.135) 4.135 3.278 ( 0.000 0.000 3.134) 3.134 3.343 ( 0.000 0.000 -0.698) 0.698 3.982 ( 0.000 0.000 0.047) 0.047 3.983 ( 0.000 0.000 0.033) 0.033 4.064 ( 0.000 0.000 2.291) 2.291 4.299 ( 0.000 0.000 -4.273) 4.273 4.568 ( 0.000 0.000 0.105) 0.105 4.580 ( 0.000 0.000 -0.325) 0.325 4.626 ( 0.000 0.000 0.538) 0.538 4.633 ( 0.000 0.000 3.607) 3.607 4.818 ( 0.000 0.000 -4.745) 4.745 4.946 ( 0.000 0.000 -5.777) 5.777 5.048 ( 0.000 0.000 -0.409) 0.409 5.072 ( 0.000 0.000 -1.295) 1.295 5.188 ( 0.000 0.000 0.376) 0.376 5.230 ( 0.000 0.000 -0.475) 0.475 5.391 ( 0.000 0.000 0.798) 0.798 5.432 ( 0.000 0.000 -0.672) 0.672 ======================= Grid point 51 (20/36) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( -1.848 0.000 14.384) 14.502 0.492 ( 4.389 0.000 9.877) 10.808 0.649 ( -7.597 0.000 5.785) 9.549 0.709 ( -4.431 0.000 4.317) 6.187 0.913 ( 0.492 0.000 4.683) 4.708 0.932 ( 2.296 0.000 4.585) 5.128 0.941 ( 2.504 0.000 4.920) 5.521 0.959 ( -1.304 0.000 4.098) 4.300 0.966 ( 0.809 0.000 5.134) 5.197 1.022 ( 0.980 0.000 5.705) 5.789 1.038 ( -0.288 0.000 2.653) 2.669 1.064 ( 3.153 0.000 -0.782) 3.248 1.075 ( 1.549 0.000 4.566) 4.822 1.126 ( -0.349 0.000 2.525) 2.549 1.170 ( -3.560 0.000 3.940) 5.311 1.176 ( -1.616 0.000 0.862) 1.832 1.241 ( 0.632 0.000 1.539) 1.664 1.248 ( -0.765 0.000 0.164) 0.783 1.259 ( 2.257 0.000 4.249) 4.812 1.272 ( 0.787 0.000 1.303) 1.522 1.291 ( -1.561 0.000 -0.600) 1.672 1.300 ( -3.914 0.000 1.317) 4.130 1.344 ( -1.751 0.000 2.402) 2.972 1.381 ( -1.760 0.000 0.406) 1.807 1.420 ( 1.947 0.000 3.529) 4.031 1.432 ( -1.032 0.000 -0.786) 1.297 1.475 ( -0.342 0.000 1.526) 1.564 1.490 ( -2.498 0.000 -1.220) 2.780 1.516 ( 0.634 0.000 0.602) 0.875 1.565 ( -0.559 0.000 -0.180) 0.587 1.610 ( 2.734 0.000 -0.472) 2.775 1.613 ( 0.038 0.000 -1.310) 1.310 1.651 ( 0.061 0.000 1.236) 1.238 1.677 ( 2.890 0.000 1.533) 3.272 1.708 ( 3.456 0.000 3.577) 4.974 1.727 ( 0.440 0.000 -3.609) 3.635 1.753 ( 1.637 0.000 -3.720) 4.064 1.783 ( 0.149 0.000 -2.585) 2.590 1.839 ( 0.995 0.000 -4.356) 4.468 1.869 ( -2.621 0.000 -0.743) 2.725 1.874 ( 1.649 0.000 -4.851) 5.123 1.887 ( -2.449 0.000 -2.038) 3.186 1.917 ( -3.082 0.000 -1.616) 3.480 1.938 ( -1.598 0.000 -2.123) 2.657 1.949 ( -0.851 0.000 -7.376) 7.425 2.023 ( -5.413 0.000 1.856) 5.723 2.045 ( 4.405 0.000 -1.973) 4.827 2.121 ( 2.878 0.000 1.209) 3.121 2.201 ( 2.278 0.000 -5.195) 5.672 2.219 ( 0.210 0.000 -5.052) 5.056 2.233 ( 0.785 0.000 -1.549) 1.737 2.304 ( -2.072 0.000 1.085) 2.339 2.306 ( 3.849 0.000 0.107) 3.851 2.343 ( 0.540 0.000 0.624) 0.825 2.367 ( -0.698 0.000 -1.151) 1.346 2.375 ( -1.611 0.000 0.961) 1.877 2.380 ( -0.798 0.000 1.106) 1.364 2.407 ( -0.741 0.000 -0.608) 0.958 2.424 ( 1.348 0.000 -0.622) 1.485 2.432 ( 1.198 0.000 3.274) 3.486 2.475 ( -0.188 0.000 0.775) 0.797 2.497 ( 0.592 0.000 0.228) 0.634 2.523 ( -0.362 0.000 -0.186) 0.407 2.562 ( -3.250 0.000 -1.055) 3.417 3.175 ( 0.936 0.000 3.413) 3.539 3.212 ( 0.292 0.000 3.778) 3.790 3.261 ( -1.100 0.000 3.463) 3.633 3.321 ( -2.061 0.000 1.159) 2.364 3.982 ( -0.010 0.000 0.087) 0.087 3.983 ( -0.012 0.000 0.072) 0.073 4.116 ( 4.720 0.000 1.882) 5.081 4.304 ( -1.182 0.000 -3.145) 3.360 4.561 ( -0.025 0.000 2.122) 2.122 4.570 ( 0.170 0.000 0.022) 0.171 4.579 ( -0.169 0.000 -0.281) 0.328 4.697 ( 0.286 0.000 -0.479) 0.558 4.809 ( 0.159 0.000 -4.768) 4.771 4.912 ( -2.903 0.000 -4.679) 5.507 5.051 ( 0.304 0.000 -0.526) 0.607 5.068 ( -0.348 0.000 -1.151) 1.202 5.200 ( 0.925 0.000 -0.084) 0.929 5.228 ( -0.297 0.000 -0.494) 0.577 5.397 ( 0.576 0.000 0.571) 0.811 5.427 ( -0.527 0.000 -0.527) 0.746 ======================= Grid point 52 (21/36) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( -5.669 0.000 11.142) 12.501 0.497 ( 5.669 0.000 11.142) 12.501 0.601 ( -5.889 0.000 7.158) 9.269 0.601 ( 5.889 0.000 7.158) 9.269 0.929 ( -1.209 0.000 4.398) 4.562 0.929 ( 1.209 0.000 4.398) 4.562 0.964 ( -1.079 0.000 0.317) 1.125 0.964 ( 1.079 0.000 0.317) 1.125 1.006 ( -2.378 0.000 3.385) 4.137 1.006 ( 2.378 0.000 3.385) 4.137 1.064 ( -4.295 0.000 5.522) 6.996 1.064 ( 4.295 0.000 5.522) 6.996 1.127 ( -0.861 0.000 5.734) 5.799 1.127 ( 0.861 0.000 5.734) 5.799 1.128 ( -2.949 0.000 0.172) 2.954 1.128 ( 2.949 0.000 0.172) 2.954 1.239 ( -1.626 0.000 0.129) 1.631 1.239 ( 1.626 0.000 0.129) 1.631 1.255 ( -0.746 0.000 2.614) 2.719 1.255 ( 0.746 0.000 2.614) 2.719 1.314 ( -2.210 0.000 3.632) 4.252 1.314 ( 2.210 0.000 3.632) 4.252 1.327 ( -3.028 0.000 -2.091) 3.679 1.327 ( 3.028 0.000 -2.091) 3.679 1.440 ( -2.078 0.000 -0.577) 2.157 1.440 ( 2.078 0.000 -0.577) 2.157 1.456 ( -1.407 0.000 4.060) 4.297 1.456 ( 1.407 0.000 4.060) 4.297 1.535 ( -1.878 0.000 2.195) 2.889 1.535 ( 1.878 0.000 2.195) 2.889 1.623 ( -1.129 0.000 0.170) 1.142 1.623 ( 1.129 0.000 0.170) 1.142 1.694 ( -4.094 0.000 -3.037) 5.097 1.694 ( 4.094 0.000 -3.037) 5.097 1.727 ( -1.115 0.000 -1.204) 1.641 1.727 ( 1.115 0.000 -1.204) 1.641 1.815 ( -2.469 0.000 -1.653) 2.972 1.815 ( 2.469 0.000 -1.653) 2.972 1.832 ( -4.035 0.000 -2.543) 4.770 1.832 ( 4.035 0.000 -2.543) 4.770 1.860 ( -0.812 0.000 0.472) 0.940 1.860 ( 0.812 0.000 0.472) 0.940 1.924 ( -2.186 0.000 -6.178) 6.553 1.924 ( 2.186 0.000 -6.178) 6.553 1.928 ( -2.326 0.000 -0.471) 2.373 1.928 ( 2.326 0.000 -0.471) 2.373 2.124 ( -2.675 0.000 -3.319) 4.263 2.124 ( 2.675 0.000 -3.319) 4.263 2.238 ( -0.797 0.000 -4.056) 4.134 2.238 ( 0.797 0.000 -4.056) 4.134 2.252 ( -2.779 0.000 -0.013) 2.779 2.252 ( 2.779 0.000 -0.013) 2.779 2.352 ( -0.537 0.000 0.554) 0.771 2.352 ( 0.537 0.000 0.554) 0.771 2.360 ( -1.064 0.000 0.956) 1.431 2.360 ( 1.064 0.000 0.956) 1.431 2.377 ( -2.132 0.000 -0.099) 2.134 2.377 ( 2.132 0.000 -0.099) 2.134 2.447 ( -0.536 0.000 0.020) 0.537 2.447 ( 0.536 0.000 0.020) 0.537 2.493 ( -2.814 0.000 2.026) 3.468 2.493 ( 2.814 0.000 2.026) 3.468 2.511 ( -0.741 0.000 -0.232) 0.777 2.511 ( 0.741 0.000 -0.232) 0.777 3.200 ( -1.406 0.000 3.309) 3.596 3.200 ( 1.406 0.000 3.309) 3.596 3.273 ( -2.228 0.000 3.310) 3.990 3.273 ( 2.228 0.000 3.310) 3.990 3.982 ( -0.047 0.000 0.118) 0.128 3.982 ( 0.047 0.000 0.118) 0.128 4.226 ( -5.567 0.000 0.424) 5.584 4.226 ( 5.567 0.000 0.424) 5.584 4.574 ( -0.254 0.000 -0.150) 0.295 4.574 ( 0.254 0.000 -0.150) 0.295 4.631 ( -5.196 0.000 -1.644) 5.450 4.631 ( 5.196 0.000 -1.644) 5.450 4.848 ( -3.039 0.000 -3.711) 4.797 4.848 ( 3.039 0.000 -3.711) 4.797 5.060 ( -0.460 0.000 -0.824) 0.944 5.060 ( 0.460 0.000 -0.824) 0.944 5.217 ( -0.736 0.000 -0.462) 0.869 5.217 ( 0.736 0.000 -0.462) 0.869 5.412 ( -0.835 0.000 -0.007) 0.835 5.412 ( 0.835 0.000 -0.007) 0.835 ======================= Grid point 55 (22/36) ======================= q-point: ( 0.00 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 0.000 2.035 12.613) 12.776 0.569 ( 0.000 6.252 7.677) 9.900 0.695 ( 0.000 0.349 6.329) 6.338 0.851 ( 0.000 -2.542 4.228) 4.933 0.852 ( 0.000 -3.424 6.618) 7.451 0.904 ( 0.000 7.345 3.533) 8.151 0.944 ( 0.000 1.288 4.294) 4.483 0.954 ( 0.000 -1.502 4.159) 4.422 0.969 ( 0.000 -0.566 7.945) 7.965 1.017 ( 0.000 4.404 9.885) 10.822 1.042 ( 0.000 1.360 -1.392) 1.946 1.064 ( 0.000 2.759 2.512) 3.732 1.094 ( 0.000 -0.155 1.516) 1.524 1.120 ( 0.000 2.734 2.069) 3.429 1.197 ( 0.000 -1.875 -1.179) 2.215 1.207 ( 0.000 -1.219 3.364) 3.578 1.227 ( 0.000 -0.346 5.084) 5.096 1.250 ( 0.000 2.620 0.266) 2.633 1.292 ( 0.000 2.607 0.016) 2.607 1.309 ( 0.000 2.843 2.119) 3.546 1.340 ( 0.000 -1.087 -0.588) 1.236 1.351 ( 0.000 0.411 4.084) 4.105 1.373 ( 0.000 1.630 2.180) 2.722 1.411 ( 0.000 0.013 0.800) 0.800 1.421 ( 0.000 0.999 -0.213) 1.021 1.441 ( 0.000 0.131 -2.386) 2.390 1.461 ( 0.000 0.434 -2.538) 2.575 1.489 ( 0.000 1.307 -1.107) 1.713 1.522 ( 0.000 -1.264 -0.050) 1.265 1.561 ( 0.000 -3.212 -0.541) 3.258 1.564 ( 0.000 -2.238 1.203) 2.541 1.594 ( 0.000 -2.624 5.876) 6.436 1.602 ( 0.000 -0.654 1.920) 2.029 1.618 ( 0.000 1.109 3.540) 3.710 1.643 ( 0.000 -2.536 1.973) 3.213 1.727 ( 0.000 -2.006 -5.553) 5.904 1.732 ( 0.000 1.211 -7.472) 7.569 1.780 ( 0.000 -0.699 -0.769) 1.039 1.826 ( 0.000 -0.856 -3.294) 3.403 1.830 ( 0.000 -1.890 -1.578) 2.462 1.885 ( 0.000 -0.582 -1.481) 1.591 1.887 ( 0.000 -1.660 -3.163) 3.572 1.945 ( 0.000 0.414 -7.355) 7.367 1.972 ( 0.000 0.773 -3.740) 3.819 1.978 ( 0.000 0.061 3.457) 3.457 2.002 ( 0.000 0.046 -5.844) 5.844 2.106 ( 0.000 2.830 1.945) 3.434 2.123 ( 0.000 2.801 0.252) 2.813 2.180 ( 0.000 -0.310 -3.519) 3.533 2.203 ( 0.000 -0.644 -4.338) 4.386 2.251 ( 0.000 1.721 -1.454) 2.253 2.284 ( 0.000 3.121 -1.148) 3.325 2.329 ( 0.000 0.532 3.131) 3.176 2.332 ( 0.000 -0.753 -1.406) 1.594 2.366 ( 0.000 -1.717 0.655) 1.837 2.382 ( 0.000 -0.387 -1.878) 1.917 2.388 ( 0.000 0.268 2.876) 2.889 2.408 ( 0.000 0.053 -2.851) 2.852 2.413 ( 0.000 0.544 1.106) 1.232 2.434 ( 0.000 0.356 2.338) 2.365 2.468 ( 0.000 -1.028 0.697) 1.242 2.484 ( 0.000 -0.402 0.936) 1.019 2.492 ( 0.000 -2.715 1.279) 3.001 2.549 ( 0.000 -3.906 -0.824) 3.992 3.169 ( 0.000 0.409 3.522) 3.545 3.202 ( 0.000 -0.674 4.023) 4.079 3.280 ( 0.000 0.191 3.117) 3.123 3.316 ( 0.000 -1.804 1.471) 2.328 3.992 ( 0.000 0.769 0.177) 0.789 3.998 ( 0.000 1.131 -0.195) 1.148 4.065 ( 0.000 0.610 2.098) 2.184 4.233 ( 0.000 -5.292 -2.479) 5.844 4.538 ( 0.000 -0.867 1.165) 1.452 4.578 ( 0.000 1.738 -0.549) 1.823 4.639 ( 0.000 -1.755 1.735) 2.467 4.678 ( 0.000 1.097 -1.427) 1.800 4.836 ( 0.000 2.956 -3.261) 4.401 4.935 ( 0.000 -0.050 -4.845) 4.845 5.020 ( 0.000 -2.459 -0.859) 2.604 5.042 ( 0.000 -2.253 -1.680) 2.810 5.230 ( 0.000 3.157 0.536) 3.202 5.270 ( 0.000 3.241 -0.349) 3.260 5.365 ( 0.000 -2.301 0.831) 2.447 5.408 ( 0.000 -2.147 -0.554) 2.217 ======================= Grid point 56 (23/36) ======================= q-point: ( 0.25 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( -2.080 2.690 13.544) 13.965 0.583 ( -0.688 4.551 6.806) 8.216 0.683 ( -1.202 4.361 7.810) 9.025 0.774 ( -2.532 -6.591 5.280) 8.816 0.823 ( -3.421 -1.569 5.455) 6.627 0.853 ( -4.569 4.739 2.956) 7.216 0.927 ( 0.674 -3.776 7.222) 8.177 0.986 ( 1.465 2.067 4.124) 4.840 1.016 ( 3.089 0.219 4.852) 5.756 1.023 ( -0.235 -0.174 3.403) 3.415 1.070 ( 2.563 2.923 6.862) 7.887 1.083 ( -0.180 1.463 1.264) 1.942 1.108 ( 2.624 3.104 1.033) 4.194 1.150 ( 0.404 1.939 1.791) 2.671 1.161 ( -2.181 0.401 3.307) 3.982 1.201 ( 0.245 0.534 1.042) 1.196 1.222 ( 0.240 -0.816 0.710) 1.108 1.263 ( -1.712 0.824 -0.632) 2.003 1.264 ( -1.166 0.221 1.453) 1.876 1.310 ( 1.668 2.816 1.664) 3.672 1.324 ( -1.790 2.169 0.622) 2.880 1.334 ( -1.126 -0.056 2.472) 2.717 1.345 ( -2.990 1.701 -0.204) 3.446 1.391 ( -1.078 0.729 -1.052) 1.674 1.421 ( 0.064 0.216 -1.291) 1.310 1.448 ( 1.831 1.673 2.249) 3.348 1.467 ( 1.731 -0.630 2.353) 2.988 1.488 ( -1.388 0.081 0.902) 1.657 1.518 ( -0.785 0.698 2.275) 2.506 1.548 ( -1.177 0.212 0.213) 1.215 1.583 ( 1.017 -2.025 -0.500) 2.320 1.613 ( 0.656 -2.721 1.599) 3.223 1.635 ( 2.012 0.384 0.008) 2.048 1.641 ( 2.806 -2.924 2.635) 4.834 1.672 ( 2.120 -3.357 2.237) 4.557 1.719 ( -0.014 -1.332 -4.159) 4.367 1.747 ( -0.791 -1.408 -1.669) 2.323 1.765 ( 1.087 -0.073 -2.806) 3.011 1.808 ( -1.594 -2.235 -0.370) 2.770 1.832 ( -0.740 -2.265 -1.003) 2.586 1.880 ( -0.232 0.732 -4.389) 4.456 1.895 ( 1.019 0.826 -5.636) 5.787 1.914 ( -2.304 0.012 -5.083) 5.581 1.955 ( -0.115 1.219 -2.457) 2.745 1.990 ( -0.790 1.840 -3.928) 4.409 2.045 ( 3.939 -0.543 -0.992) 4.098 2.055 ( -3.936 2.793 0.104) 4.827 2.130 ( 0.049 0.722 0.475) 0.866 2.201 ( 2.277 0.366 -3.848) 4.486 2.218 ( 1.254 -0.103 -4.656) 4.823 2.249 ( -0.359 1.136 -2.270) 2.564 2.299 ( -2.162 -0.422 0.182) 2.210 2.324 ( 2.614 1.293 -0.130) 2.919 2.343 ( 0.948 0.405 1.583) 1.889 2.364 ( -0.452 -0.421 0.614) 0.871 2.370 ( -0.548 -0.574 0.415) 0.896 2.384 ( -0.715 0.126 -0.332) 0.799 2.402 ( -0.115 -0.055 0.786) 0.797 2.427 ( 0.864 0.397 0.204) 0.972 2.436 ( 0.166 0.182 2.115) 2.129 2.463 ( -0.410 -1.635 1.586) 2.314 2.478 ( -0.568 -0.873 0.177) 1.056 2.497 ( 0.447 -1.917 0.520) 2.036 2.534 ( -1.281 -2.313 -0.287) 2.660 3.180 ( 1.065 0.505 3.525) 3.717 3.209 ( 0.738 -0.353 3.789) 3.876 3.261 ( -1.529 0.061 3.336) 3.670 3.298 ( -1.711 -1.665 2.283) 3.303 4.001 ( 0.742 1.593 0.197) 1.768 4.011 ( 0.727 2.414 -0.152) 2.526 4.098 ( 3.253 -1.230 1.813) 3.922 4.231 ( -0.948 -5.437 -1.595) 5.745 4.546 ( 1.555 -0.159 0.484) 1.636 4.581 ( 0.230 1.034 -0.680) 1.259 4.611 ( -1.606 0.020 0.524) 1.690 4.675 ( -1.579 -1.862 -1.620) 2.930 4.843 ( 0.909 3.458 -3.100) 4.733 4.914 ( -1.840 1.008 -4.088) 4.595 5.021 ( 0.112 -2.670 -0.865) 2.809 5.037 ( -0.478 -2.446 -1.557) 2.938 5.239 ( 0.822 3.066 0.218) 3.181 5.267 ( -0.341 3.185 -0.320) 3.220 5.371 ( 0.607 -2.283 0.627) 2.445 5.403 ( -0.572 -2.181 -0.398) 2.290 ======================= Grid point 57 (24/36) ======================= q-point: (-0.50 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( -4.224 2.542 11.071) 12.119 0.499 ( 4.224 2.542 11.071) 12.119 0.729 ( -4.392 6.191 6.840) 10.218 0.729 ( 4.392 6.191 6.840) 10.218 0.781 ( -1.957 -6.350 4.201) 7.862 0.781 ( 1.957 -6.350 4.201) 7.862 0.974 ( -3.217 -3.055 6.912) 8.213 0.974 ( 3.217 -3.055 6.912) 8.213 1.021 ( -2.025 2.045 1.801) 3.395 1.021 ( 2.025 2.045 1.801) 3.395 1.105 ( -2.478 0.770 2.076) 3.323 1.105 ( 2.478 0.770 2.076) 3.323 1.135 ( -1.711 3.170 5.219) 6.341 1.135 ( 1.711 3.170 5.219) 6.341 1.178 ( -3.278 2.498 -0.142) 4.124 1.178 ( 3.278 2.498 -0.142) 4.124 1.224 ( -1.281 -0.540 0.574) 1.504 1.224 ( 1.281 -0.540 0.574) 1.504 1.277 ( -1.164 1.144 0.339) 1.667 1.277 ( 1.164 1.144 0.339) 1.667 1.318 ( -1.261 0.472 1.170) 1.784 1.318 ( 1.261 0.472 1.170) 1.784 1.356 ( -2.019 1.479 -0.495) 2.551 1.356 ( 2.019 1.479 -0.495) 2.551 1.450 ( -1.948 1.112 0.561) 2.312 1.450 ( 1.948 1.112 0.561) 2.312 1.481 ( -2.007 1.578 3.340) 4.204 1.481 ( 2.007 1.578 3.340) 4.204 1.520 ( -2.226 0.833 2.346) 3.340 1.520 ( 2.226 0.833 2.346) 3.340 1.598 ( -0.809 -1.999 1.312) 2.525 1.598 ( 0.809 -1.999 1.312) 2.525 1.677 ( -0.762 -3.323 -0.013) 3.409 1.677 ( 0.762 -3.323 -0.013) 3.409 1.706 ( -1.363 -1.949 -1.959) 3.081 1.706 ( 1.363 -1.949 -1.959) 3.081 1.763 ( -1.496 -1.923 -2.550) 3.526 1.763 ( 1.496 -1.923 -2.550) 3.526 1.795 ( -1.565 -2.112 0.973) 2.803 1.795 ( 1.565 -2.112 0.973) 2.803 1.895 ( -0.824 1.236 -4.897) 5.117 1.895 ( 0.824 1.236 -4.897) 5.117 1.922 ( -3.027 0.980 -3.301) 4.585 1.922 ( 3.027 0.980 -3.301) 4.585 1.994 ( -0.846 3.876 -2.093) 4.485 1.994 ( 0.846 3.876 -2.093) 4.485 2.114 ( -2.292 -1.070 -2.410) 3.493 2.114 ( 2.292 -1.070 -2.410) 3.493 2.235 ( -1.193 -0.015 -2.687) 2.940 2.235 ( 1.193 -0.015 -2.687) 2.940 2.255 ( -2.086 -0.028 -2.370) 3.157 2.255 ( 2.086 -0.028 -2.370) 3.157 2.352 ( -0.307 0.107 1.741) 1.771 2.352 ( 0.307 0.107 1.741) 1.771 2.363 ( -0.628 0.333 -0.335) 0.786 2.363 ( 0.628 0.333 -0.335) 0.786 2.389 ( -1.771 0.761 0.826) 2.097 2.389 ( 1.771 0.761 0.826) 2.097 2.439 ( -0.882 -1.628 2.560) 3.159 2.439 ( 0.882 -1.628 2.560) 3.159 2.462 ( -0.792 -0.552 0.163) 0.979 2.462 ( 0.792 -0.552 0.163) 0.979 2.510 ( -0.901 -0.972 -0.042) 1.326 2.510 ( 0.901 -0.972 -0.042) 1.326 3.208 ( -1.408 0.701 3.358) 3.708 3.208 ( 1.408 0.701 3.358) 3.708 3.257 ( -1.780 -1.261 3.446) 4.079 3.257 ( 1.780 -1.261 3.446) 4.079 4.014 ( -0.359 2.851 0.172) 2.879 4.014 ( 0.359 2.851 0.172) 2.879 4.178 ( -3.979 -3.779 0.461) 5.507 4.178 ( 3.979 -3.779 0.461) 5.507 4.588 ( -0.638 0.351 -0.426) 0.843 4.588 ( 0.638 0.351 -0.426) 0.843 4.611 ( -4.061 -1.478 -1.508) 4.578 4.611 ( 4.061 -1.478 -1.508) 4.578 4.873 ( -1.975 2.701 -3.140) 4.589 4.873 ( 1.975 2.701 -3.140) 4.589 5.027 ( -0.478 -2.747 -1.145) 3.014 5.027 ( 0.478 -2.747 -1.145) 3.014 5.256 ( -0.753 3.062 -0.171) 3.158 5.256 ( 0.753 3.062 -0.171) 3.158 5.387 ( -0.879 -2.232 0.091) 2.401 5.387 ( 0.879 -2.232 0.091) 2.401 ======================= Grid point 60 (25/36) ======================= q-point: ( 0.00 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 0.000 -2.358 9.428) 9.719 0.575 ( 0.000 2.358 9.428) 9.719 0.785 ( 0.000 -2.971 9.340) 9.801 0.785 ( 0.000 2.971 9.340) 9.801 0.848 ( 0.000 -4.090 1.606) 4.394 0.848 ( 0.000 4.090 1.606) 4.394 0.946 ( 0.000 -0.806 5.991) 6.045 0.946 ( 0.000 0.806 5.991) 6.045 1.062 ( 0.000 -0.458 3.897) 3.924 1.062 ( 0.000 0.458 3.897) 3.924 1.113 ( 0.000 -1.140 -0.059) 1.142 1.113 ( 0.000 1.140 -0.059) 1.142 1.132 ( 0.000 -5.651 4.551) 7.256 1.132 ( 0.000 5.651 4.551) 7.256 1.165 ( 0.000 -2.099 1.329) 2.485 1.165 ( 0.000 2.099 1.329) 2.485 1.253 ( 0.000 -2.978 2.701) 4.020 1.253 ( 0.000 2.978 2.701) 4.020 1.311 ( 0.000 -0.577 -0.955) 1.116 1.311 ( 0.000 0.577 -0.955) 1.116 1.355 ( 0.000 -0.615 2.168) 2.254 1.355 ( 0.000 0.615 2.168) 2.254 1.402 ( 0.000 -1.023 1.773) 2.047 1.402 ( 0.000 1.023 1.773) 2.047 1.459 ( 0.000 -0.371 -3.162) 3.183 1.459 ( 0.000 0.371 -3.162) 3.183 1.473 ( 0.000 -2.181 1.141) 2.462 1.473 ( 0.000 2.181 1.141) 2.462 1.518 ( 0.000 -0.308 2.168) 2.189 1.518 ( 0.000 0.308 2.168) 2.189 1.550 ( 0.000 -4.581 0.112) 4.582 1.550 ( 0.000 4.581 0.112) 4.582 1.580 ( 0.000 -1.361 3.534) 3.787 1.580 ( 0.000 1.361 3.534) 3.787 1.664 ( 0.000 -2.976 -0.724) 3.063 1.664 ( 0.000 2.976 -0.724) 3.063 1.774 ( 0.000 -2.118 -3.912) 4.449 1.774 ( 0.000 2.118 -3.912) 4.449 1.798 ( 0.000 -0.729 -1.140) 1.353 1.798 ( 0.000 0.729 -1.140) 1.353 1.876 ( 0.000 -0.161 -3.511) 3.515 1.876 ( 0.000 0.161 -3.511) 3.515 1.969 ( 0.000 -1.360 -3.904) 4.135 1.969 ( 0.000 1.360 -3.904) 4.135 1.986 ( 0.000 -0.673 -2.797) 2.877 1.986 ( 0.000 0.673 -2.797) 2.877 2.156 ( 0.000 -1.162 0.715) 1.365 2.156 ( 0.000 1.162 0.715) 1.365 2.183 ( 0.000 -1.317 -3.877) 4.094 2.183 ( 0.000 1.317 -3.877) 4.094 2.300 ( 0.000 -2.468 -0.610) 2.542 2.300 ( 0.000 2.468 -0.610) 2.542 2.331 ( 0.000 -1.192 0.604) 1.336 2.331 ( 0.000 1.192 0.604) 1.336 2.361 ( 0.000 -2.057 -0.856) 2.228 2.361 ( 0.000 2.057 -0.856) 2.228 2.410 ( 0.000 -1.013 0.303) 1.057 2.410 ( 0.000 1.013 0.303) 1.057 2.421 ( 0.000 -0.612 -0.087) 0.618 2.421 ( 0.000 0.612 -0.087) 0.618 2.448 ( 0.000 -0.276 2.423) 2.439 2.448 ( 0.000 0.276 2.423) 2.439 2.487 ( 0.000 -1.132 1.753) 2.086 2.487 ( 0.000 1.132 1.753) 2.086 3.183 ( 0.000 -0.917 3.858) 3.965 3.183 ( 0.000 0.917 3.858) 3.965 3.289 ( 0.000 -0.724 2.896) 2.985 3.289 ( 0.000 0.724 2.896) 2.985 4.007 ( 0.000 -0.379 0.273) 0.467 4.007 ( 0.000 0.379 0.273) 0.467 4.119 ( 0.000 -4.570 -0.019) 4.570 4.119 ( 0.000 4.570 -0.019) 4.570 4.567 ( 0.000 -3.283 0.477) 3.317 4.567 ( 0.000 3.283 0.477) 3.317 4.642 ( 0.000 -3.417 -1.396) 3.691 4.642 ( 0.000 3.417 -1.396) 3.691 4.923 ( 0.000 -3.633 -1.555) 3.952 4.923 ( 0.000 3.633 -1.555) 3.952 4.992 ( 0.000 -1.829 -2.786) 3.333 4.992 ( 0.000 1.829 -2.786) 3.333 5.300 ( 0.000 -3.189 0.699) 3.265 5.300 ( 0.000 3.189 0.699) 3.265 5.348 ( 0.000 -3.295 -0.272) 3.306 5.348 ( 0.000 3.295 -0.272) 3.306 ======================= Grid point 62 (26/36) ======================= q-point: ( 0.25 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 0.134 -4.829 9.628) 10.772 0.573 ( 0.134 4.829 9.628) 10.772 0.723 ( -6.828 -2.657 5.859) 9.381 0.723 ( -6.828 2.657 5.859) 9.381 0.817 ( 1.423 -6.032 7.785) 9.951 0.817 ( 1.423 6.032 7.785) 9.951 0.980 ( -3.517 -2.997 3.890) 6.040 0.980 ( -3.517 2.997 3.890) 6.040 1.024 ( 2.020 -0.464 3.829) 4.354 1.024 ( 2.020 0.464 3.829) 4.354 1.105 ( -0.255 -0.900 4.221) 4.324 1.105 ( -0.255 0.900 4.221) 4.324 1.165 ( 1.381 -1.135 -1.364) 2.248 1.165 ( 1.381 1.135 -1.364) 2.248 1.187 ( 1.115 -2.452 3.150) 4.145 1.187 ( 1.115 2.452 3.150) 4.145 1.246 ( 0.152 -2.327 1.043) 2.554 1.246 ( 0.152 2.327 1.043) 2.554 1.296 ( -1.653 -2.296 0.127) 2.832 1.296 ( -1.653 2.296 0.127) 2.832 1.346 ( -0.200 -0.304 0.725) 0.811 1.346 ( -0.200 0.304 0.725) 0.811 1.377 ( -3.013 -1.615 -1.108) 3.594 1.377 ( -3.013 1.615 -1.108) 3.594 1.446 ( 1.648 -0.916 2.075) 2.804 1.446 ( 1.648 0.916 2.075) 2.804 1.503 ( 0.805 -2.392 -0.302) 2.541 1.503 ( 0.805 2.392 -0.302) 2.541 1.536 ( 2.481 -2.181 2.869) 4.375 1.536 ( 2.481 2.181 2.869) 4.375 1.578 ( 0.849 -0.627 1.815) 2.100 1.578 ( 0.849 0.627 1.815) 2.100 1.597 ( 1.027 -2.353 2.427) 3.533 1.597 ( 1.027 2.353 2.427) 3.533 1.651 ( -1.028 -3.002 -1.097) 3.357 1.651 ( -1.028 3.002 -1.097) 3.357 1.758 ( -1.233 -1.479 -1.446) 2.408 1.758 ( -1.233 1.479 -1.446) 2.408 1.789 ( -0.303 -1.027 -1.674) 1.987 1.789 ( -0.303 1.027 -1.674) 1.987 1.896 ( 0.461 -0.409 -5.584) 5.618 1.896 ( 0.461 0.409 -5.584) 5.618 1.945 ( -0.359 -1.843 -3.631) 4.088 1.945 ( -0.359 1.843 -3.631) 4.088 2.023 ( 2.173 -1.374 -2.521) 3.601 2.023 ( 2.173 1.374 -2.521) 3.601 2.117 ( -2.337 -2.215 -0.191) 3.225 2.117 ( -2.337 2.215 -0.191) 3.225 2.214 ( 1.624 -0.408 -3.710) 4.070 2.214 ( 1.624 0.408 -3.710) 4.070 2.280 ( -1.635 -1.562 -1.184) 2.553 2.280 ( -1.635 1.562 -1.184) 2.553 2.342 ( 0.945 -0.872 0.978) 1.615 2.342 ( 0.945 0.872 0.978) 1.615 2.366 ( 0.432 -0.835 0.766) 1.213 2.366 ( 0.432 0.835 0.766) 1.213 2.391 ( -0.633 -1.183 -0.234) 1.362 2.391 ( -0.633 1.183 -0.234) 1.362 2.432 ( -1.047 -0.689 3.339) 3.567 2.432 ( -1.047 0.689 3.339) 3.567 2.452 ( 1.445 -1.501 -0.283) 2.103 2.452 ( 1.445 1.501 -0.283) 2.103 2.489 ( -0.047 -1.379 0.759) 1.575 2.489 ( -0.047 1.379 0.759) 1.575 3.195 ( 1.176 -0.845 3.758) 4.027 3.195 ( 1.176 0.845 3.758) 4.027 3.269 ( -1.735 -0.868 3.094) 3.652 3.269 ( -1.735 0.868 3.094) 3.652 4.036 ( 2.590 -1.159 0.299) 2.854 4.036 ( 2.590 1.159 0.299) 2.854 4.119 ( -0.369 -4.296 0.112) 4.313 4.119 ( -0.369 4.296 0.112) 4.313 4.567 ( 0.293 -2.285 -0.065) 2.305 4.567 ( 0.293 2.285 -0.065) 2.305 4.625 ( -1.565 -2.714 -1.412) 3.436 4.625 ( -1.565 2.714 -1.412) 3.436 4.930 ( 0.766 -3.315 -1.604) 3.762 4.930 ( 0.766 3.315 -1.604) 3.762 4.979 ( -1.129 -2.101 -2.511) 3.464 4.979 ( -1.129 2.101 -2.511) 3.464 5.309 ( 0.750 -3.130 0.510) 3.258 5.309 ( 0.750 3.130 0.510) 3.258 5.342 ( -0.566 -3.241 -0.173) 3.294 5.342 ( -0.566 3.241 -0.173) 3.294 ======================= Grid point 64 (27/36) ======================= q-point: (-0.50 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( -3.270 -6.831 8.682) 11.522 0.606 ( 2.394 -6.740 8.682) 11.249 0.606 ( -2.394 6.740 8.682) 11.249 0.606 ( 3.270 6.831 8.682) 11.522 0.881 ( -4.579 -5.230 5.851) 9.086 0.881 ( 4.578 -5.229 5.851) 9.085 0.881 ( -4.578 5.229 5.851) 9.085 0.881 ( 4.579 5.230 5.851) 9.086 1.081 ( -1.792 -2.234 3.844) 4.794 1.081 ( 0.182 -2.049 3.844) 4.360 1.081 ( -0.182 2.049 3.844) 4.360 1.081 ( 1.792 2.234 3.844) 4.794 1.187 ( -0.728 -1.172 0.900) 1.647 1.187 ( 0.717 -1.170 0.900) 1.641 1.187 ( -0.717 1.170 0.900) 1.641 1.187 ( 0.728 1.172 0.900) 1.647 1.263 ( -1.093 -2.926 -0.614) 3.183 1.263 ( 0.959 -2.914 -0.614) 3.129 1.263 ( -0.959 2.914 -0.614) 3.129 1.263 ( 1.093 2.926 -0.614) 3.183 1.344 ( -0.520 -2.062 -0.269) 2.144 1.344 ( 0.518 -2.062 -0.269) 2.143 1.344 ( -0.518 2.062 -0.269) 2.143 1.344 ( 0.520 2.062 -0.269) 2.144 1.491 ( -1.028 -2.543 1.965) 3.374 1.491 ( -0.517 -2.504 1.965) 3.225 1.491 ( 0.517 2.504 1.965) 3.225 1.491 ( 1.028 2.543 1.965) 3.374 1.576 ( -0.984 -3.392 2.798) 4.506 1.576 ( 0.871 -3.384 2.798) 4.476 1.576 ( -0.871 3.384 2.798) 4.476 1.576 ( 0.984 3.392 2.798) 4.506 1.622 ( -2.182 -4.226 0.482) 4.781 1.622 ( 2.173 -4.225 0.482) 4.776 1.622 ( -2.173 4.225 0.482) 4.776 1.622 ( 2.182 4.226 0.482) 4.781 1.763 ( -1.368 -0.860 -1.635) 2.299 1.763 ( -0.719 -0.634 -1.635) 1.895 1.763 ( 0.719 0.634 -1.635) 1.895 1.763 ( 1.368 0.860 -1.635) 2.299 1.921 ( -2.087 -0.998 -4.628) 5.175 1.921 ( -1.497 0.684 -4.628) 4.912 1.921 ( 1.497 -0.684 -4.628) 4.912 1.921 ( 2.087 0.998 -4.628) 5.175 2.072 ( -2.281 -2.981 -1.687) 4.115 2.072 ( 1.714 -2.884 -1.687) 3.755 2.072 ( -1.714 2.884 -1.687) 3.755 2.072 ( 2.281 2.981 -1.687) 4.115 2.245 ( -1.639 -0.781 -2.740) 3.287 2.245 ( -0.883 0.365 -2.740) 2.902 2.245 ( 0.883 -0.365 -2.740) 2.902 2.245 ( 1.639 0.781 -2.740) 3.287 2.362 ( -0.817 -0.612 0.659) 1.215 2.362 ( 0.816 -0.612 0.659) 1.214 2.362 ( -0.816 0.612 0.659) 1.214 2.362 ( 0.817 0.612 0.659) 1.215 2.403 ( -1.455 -0.886 2.522) 3.043 2.403 ( -0.080 -0.507 2.522) 2.574 2.403 ( 0.080 0.507 2.522) 2.574 2.403 ( 1.455 0.886 2.522) 3.043 2.479 ( -0.945 -1.527 -0.061) 1.797 2.479 ( 0.839 -1.512 -0.061) 1.730 2.479 ( -0.839 1.512 -0.061) 1.730 2.479 ( 0.945 1.527 -0.061) 1.797 3.229 ( -1.841 -1.183 3.472) 4.105 3.229 ( -0.340 -0.763 3.472) 3.571 3.229 ( 0.340 0.763 3.472) 3.571 3.229 ( 1.841 1.183 3.472) 4.105 4.091 ( -1.960 -4.070 0.314) 4.528 4.091 ( 1.256 -3.999 0.314) 4.204 4.091 ( -1.256 3.999 0.314) 4.204 4.091 ( 1.960 4.070 0.314) 4.528 4.588 ( -1.737 -0.376 -1.049) 2.064 4.588 ( -1.732 0.370 -1.049) 2.058 4.588 ( 1.732 -0.370 -1.049) 2.058 4.588 ( 1.737 0.376 -1.049) 2.064 4.952 ( -1.012 -4.047 -1.939) 4.600 4.952 ( 0.750 -4.033 -1.939) 4.537 4.952 ( -0.750 4.033 -1.939) 4.537 4.952 ( 1.012 4.047 -1.939) 4.600 5.327 ( -0.885 -3.294 0.125) 3.413 5.327 ( 0.858 -3.293 0.125) 3.405 5.327 ( -0.858 3.293 0.125) 3.405 5.327 ( 0.885 3.294 0.125) 3.413 ======================= Grid point 75 (28/36) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 0.000 0.000 9.022) 9.022 0.735 ( 0.000 0.000 10.035) 10.035 0.762 ( 0.000 0.000 -3.403) 3.403 0.822 ( 0.000 0.000 2.752) 2.752 0.976 ( 0.000 0.000 2.064) 2.064 0.983 ( 0.000 0.000 -0.303) 0.303 0.999 ( 0.000 0.000 3.539) 3.539 1.019 ( 0.000 0.000 -0.440) 0.440 1.033 ( 0.000 0.000 1.186) 1.186 1.040 ( 0.000 0.000 0.935) 0.935 1.082 ( 0.000 0.000 5.611) 5.611 1.082 ( 0.000 0.000 3.141) 3.141 1.147 ( 0.000 0.000 2.540) 2.540 1.165 ( 0.000 0.000 -4.922) 4.922 1.198 ( 0.000 0.000 6.475) 6.475 1.236 ( 0.000 0.000 1.116) 1.116 1.255 ( 0.000 0.000 4.119) 4.119 1.297 ( 0.000 0.000 1.507) 1.507 1.299 ( 0.000 0.000 3.114) 3.114 1.310 ( 0.000 0.000 -2.014) 2.014 1.357 ( 0.000 0.000 -1.096) 1.096 1.358 ( 0.000 0.000 -4.764) 4.764 1.395 ( 0.000 0.000 0.290) 0.290 1.396 ( 0.000 0.000 -0.758) 0.758 1.407 ( 0.000 0.000 0.819) 0.819 1.425 ( 0.000 0.000 0.723) 0.723 1.440 ( 0.000 0.000 1.917) 1.917 1.462 ( 0.000 0.000 2.126) 2.126 1.462 ( 0.000 0.000 -8.754) 8.754 1.519 ( 0.000 0.000 -4.444) 4.444 1.604 ( 0.000 0.000 2.164) 2.164 1.642 ( 0.000 0.000 3.475) 3.475 1.656 ( 0.000 0.000 -1.607) 1.607 1.660 ( 0.000 0.000 -1.290) 1.290 1.674 ( 0.000 0.000 2.536) 2.536 1.721 ( 0.000 0.000 -4.488) 4.488 1.740 ( 0.000 0.000 -2.468) 2.468 1.752 ( 0.000 0.000 6.069) 6.069 1.754 ( 0.000 0.000 3.545) 3.545 1.803 ( 0.000 0.000 -3.194) 3.194 1.858 ( 0.000 0.000 -3.154) 3.154 1.885 ( 0.000 0.000 -1.220) 1.220 1.894 ( 0.000 0.000 -2.470) 2.470 1.894 ( 0.000 0.000 2.925) 2.925 1.925 ( 0.000 0.000 2.777) 2.777 1.999 ( 0.000 0.000 -2.361) 2.361 2.020 ( 0.000 0.000 -7.021) 7.021 2.044 ( 0.000 0.000 -8.953) 8.953 2.160 ( 0.000 0.000 1.964) 1.964 2.182 ( 0.000 0.000 5.290) 5.290 2.201 ( 0.000 0.000 -1.905) 1.905 2.264 ( 0.000 0.000 2.062) 2.062 2.278 ( 0.000 0.000 -4.595) 4.595 2.317 ( 0.000 0.000 -3.424) 3.424 2.350 ( 0.000 0.000 0.372) 0.372 2.361 ( 0.000 0.000 -1.063) 1.063 2.398 ( 0.000 0.000 0.157) 0.157 2.406 ( 0.000 0.000 -0.654) 0.654 2.452 ( 0.000 0.000 2.983) 2.983 2.471 ( 0.000 0.000 0.947) 0.947 2.502 ( 0.000 0.000 1.537) 1.537 2.516 ( 0.000 0.000 1.530) 1.530 2.531 ( 0.000 0.000 0.001) 0.001 2.545 ( 0.000 0.000 -2.853) 2.853 3.233 ( 0.000 0.000 3.196) 3.196 3.264 ( 0.000 0.000 0.600) 0.600 3.326 ( 0.000 0.000 1.480) 1.480 3.334 ( 0.000 0.000 -0.029) 0.029 3.983 ( 0.000 0.000 0.017) 0.017 3.983 ( 0.000 0.000 0.021) 0.021 4.125 ( 0.000 0.000 4.168) 4.168 4.212 ( 0.000 0.000 -4.802) 4.802 4.570 ( 0.000 0.000 0.177) 0.177 4.575 ( 0.000 0.000 -0.270) 0.270 4.659 ( 0.000 0.000 2.887) 2.887 4.717 ( 0.000 0.000 3.813) 3.813 4.731 ( 0.000 0.000 -2.796) 2.796 4.831 ( 0.000 0.000 -6.196) 6.196 5.044 ( 0.000 0.000 0.042) 0.042 5.052 ( 0.000 0.000 -0.772) 0.772 5.198 ( 0.000 0.000 0.740) 0.740 5.215 ( 0.000 0.000 -1.001) 1.001 5.406 ( 0.000 0.000 0.729) 0.729 5.419 ( 0.000 0.000 -0.705) 0.705 ======================= Grid point 76 (29/36) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 2.280 0.000 7.724) 8.053 0.703 ( -2.121 0.000 9.880) 10.105 0.752 ( -1.080 0.000 -0.979) 1.457 0.776 ( -4.356 0.000 3.463) 5.565 0.977 ( -0.476 0.000 1.221) 1.310 0.990 ( -0.441 0.000 3.459) 3.487 0.997 ( 1.340 0.000 0.357) 1.386 1.001 ( -1.491 0.000 1.915) 2.427 1.014 ( -1.783 0.000 2.193) 2.827 1.041 ( 0.123 0.000 -1.276) 1.282 1.095 ( 2.078 0.000 0.871) 2.253 1.110 ( 1.783 0.000 3.115) 3.589 1.135 ( 0.436 0.000 0.787) 0.900 1.177 ( 0.476 0.000 -3.417) 3.450 1.177 ( -0.029 0.000 4.236) 4.236 1.236 ( -3.251 0.000 0.767) 3.340 1.248 ( -0.457 0.000 2.919) 2.955 1.255 ( -2.335 0.000 2.220) 3.222 1.293 ( -0.613 0.000 0.343) 0.703 1.303 ( -2.891 0.000 2.207) 3.637 1.323 ( 1.355 0.000 -4.430) 4.633 1.363 ( -1.035 0.000 3.826) 3.963 1.365 ( 0.458 0.000 1.790) 1.848 1.375 ( -2.102 0.000 0.514) 2.164 1.396 ( -1.430 0.000 -2.489) 2.871 1.434 ( -3.148 0.000 -2.856) 4.251 1.481 ( 3.683 0.000 0.992) 3.815 1.484 ( 3.484 0.000 -1.950) 3.992 1.492 ( 1.923 0.000 0.848) 2.102 1.522 ( 2.266 0.000 -4.889) 5.389 1.619 ( -2.354 0.000 1.751) 2.934 1.626 ( 0.907 0.000 3.574) 3.687 1.664 ( 1.737 0.000 0.141) 1.742 1.671 ( -1.383 0.000 -2.994) 3.298 1.694 ( 2.353 0.000 0.912) 2.523 1.746 ( 1.826 0.000 -1.414) 2.310 1.751 ( 1.104 0.000 -2.307) 2.558 1.763 ( -0.348 0.000 -2.378) 2.403 1.773 ( 1.529 0.000 1.895) 2.435 1.816 ( 1.066 0.000 -2.838) 3.031 1.848 ( -2.296 0.000 3.118) 3.872 1.853 ( 0.755 0.000 1.999) 2.137 1.881 ( -1.824 0.000 1.047) 2.103 1.894 ( -1.038 0.000 -1.655) 1.954 1.926 ( 1.227 0.000 4.586) 4.748 1.999 ( 0.253 0.000 -3.715) 3.723 2.037 ( -0.696 0.000 -8.918) 8.945 2.057 ( 2.825 0.000 -6.588) 7.168 2.096 ( -4.388 0.000 2.943) 5.284 2.179 ( -1.971 0.000 -4.121) 4.568 2.214 ( 2.672 0.000 3.414) 4.335 2.279 ( 0.041 0.000 -3.070) 3.070 2.308 ( 2.584 0.000 0.385) 2.612 2.330 ( 0.893 0.000 -1.976) 2.168 2.342 ( -0.808 0.000 -0.215) 0.836 2.351 ( -0.882 0.000 -1.425) 1.676 2.393 ( -0.259 0.000 0.838) 0.878 2.404 ( -0.229 0.000 -0.361) 0.428 2.460 ( 0.739 0.000 2.771) 2.867 2.479 ( 0.602 0.000 1.162) 1.309 2.498 ( -0.217 0.000 1.221) 1.240 2.513 ( -0.146 0.000 1.141) 1.151 2.525 ( -0.500 0.000 -0.018) 0.500 2.533 ( -1.015 0.000 -2.053) 2.290 3.241 ( 0.813 0.000 3.030) 3.137 3.267 ( 0.278 0.000 0.978) 1.017 3.310 ( -1.107 0.000 1.608) 1.952 3.326 ( -0.862 0.000 -0.208) 0.887 3.983 ( 0.033 0.000 0.062) 0.071 3.984 ( 0.033 0.000 0.009) 0.034 4.167 ( 3.586 0.000 3.412) 4.950 4.236 ( 1.656 0.000 -3.818) 4.161 4.571 ( 0.033 0.000 0.107) 0.112 4.574 ( -0.079 0.000 -0.218) 0.232 4.617 ( -2.214 0.000 3.624) 4.247 4.686 ( -3.406 0.000 -2.833) 4.430 4.758 ( 2.090 0.000 1.330) 2.477 4.823 ( -0.848 0.000 -4.498) 4.577 5.045 ( 0.096 0.000 -0.072) 0.120 5.050 ( -0.112 0.000 -0.647) 0.657 5.201 ( 0.287 0.000 0.356) 0.457 5.213 ( -0.191 0.000 -0.859) 0.880 5.407 ( 0.165 0.000 0.508) 0.534 5.417 ( -0.200 0.000 -0.521) 0.558 ======================= Grid point 77 (30/36) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( -2.208 0.000 7.205) 7.536 0.696 ( 2.208 0.000 7.205) 7.536 0.715 ( -2.524 0.000 4.005) 4.734 0.715 ( 2.524 0.000 4.005) 4.734 0.975 ( -0.638 0.000 0.548) 0.841 0.975 ( 0.638 0.000 0.548) 0.841 0.984 ( -0.625 0.000 1.700) 1.811 0.984 ( 0.625 0.000 1.700) 1.811 1.032 ( -1.356 0.000 0.319) 1.393 1.032 ( 1.356 0.000 0.319) 1.393 1.148 ( -3.671 0.000 1.495) 3.964 1.148 ( 3.671 0.000 1.495) 3.964 1.153 ( -2.388 0.000 1.247) 2.694 1.153 ( 2.388 0.000 1.247) 2.694 1.185 ( -1.618 0.000 -0.653) 1.745 1.185 ( 1.618 0.000 -0.653) 1.745 1.235 ( -2.268 0.000 4.247) 4.815 1.235 ( 2.268 0.000 4.247) 4.815 1.264 ( -1.898 0.000 -1.618) 2.494 1.264 ( 1.898 0.000 -1.618) 2.494 1.355 ( -0.201 0.000 4.258) 4.262 1.355 ( 0.201 0.000 4.258) 4.262 1.360 ( -2.113 0.000 -5.955) 6.319 1.360 ( 2.113 0.000 -5.955) 6.319 1.385 ( -1.431 0.000 2.015) 2.471 1.385 ( 1.431 0.000 2.015) 2.471 1.523 ( -0.635 0.000 2.537) 2.615 1.523 ( 0.635 0.000 2.537) 2.615 1.539 ( -1.173 0.000 -2.026) 2.341 1.539 ( 1.173 0.000 -2.026) 2.341 1.616 ( -2.772 0.000 -4.202) 5.034 1.616 ( 2.772 0.000 -4.202) 5.034 1.656 ( -1.706 0.000 2.052) 2.668 1.656 ( 1.706 0.000 2.052) 2.668 1.747 ( -1.872 0.000 0.990) 2.118 1.747 ( 1.872 0.000 0.990) 2.118 1.765 ( -0.137 0.000 -1.795) 1.800 1.765 ( 0.137 0.000 -1.795) 1.800 1.809 ( -1.565 0.000 -2.564) 3.004 1.809 ( 1.565 0.000 -2.564) 3.004 1.841 ( -1.397 0.000 3.961) 4.200 1.841 ( 1.397 0.000 3.961) 4.200 1.866 ( -1.083 0.000 -0.486) 1.187 1.866 ( 1.083 0.000 -0.486) 1.187 1.995 ( -4.755 0.000 6.493) 8.048 1.995 ( 4.755 0.000 6.493) 8.048 2.016 ( -1.251 0.000 -7.547) 7.650 2.016 ( 1.251 0.000 -7.547) 7.650 2.127 ( -3.119 0.000 -7.010) 7.673 2.127 ( 3.119 0.000 -7.010) 7.673 2.265 ( -1.858 0.000 1.010) 2.115 2.265 ( 1.858 0.000 1.010) 2.115 2.334 ( -0.465 0.000 -1.992) 2.046 2.334 ( 0.465 0.000 -1.992) 2.046 2.338 ( -0.389 0.000 -0.936) 1.013 2.338 ( 0.389 0.000 -0.936) 1.013 2.396 ( -0.523 0.000 0.935) 1.071 2.396 ( 0.523 0.000 0.935) 1.071 2.476 ( -0.774 0.000 2.319) 2.444 2.476 ( 0.774 0.000 2.319) 2.444 2.510 ( -1.179 0.000 -0.510) 1.285 2.510 ( 1.179 0.000 -0.510) 1.285 2.515 ( -0.367 0.000 0.310) 0.480 2.515 ( 0.367 0.000 0.310) 0.480 3.262 ( -0.990 0.000 2.477) 2.667 3.262 ( 0.990 0.000 2.477) 2.667 3.305 ( -0.849 0.000 0.296) 0.900 3.305 ( 0.849 0.000 0.296) 0.900 3.984 ( -0.021 0.000 0.053) 0.057 3.984 ( 0.021 0.000 0.053) 0.057 4.236 ( -2.261 0.000 0.377) 2.292 4.236 ( 2.261 0.000 0.377) 2.292 4.572 ( -0.087 0.000 -0.065) 0.108 4.572 ( 0.087 0.000 -0.065) 0.108 4.617 ( -2.449 0.000 -0.196) 2.457 4.617 ( 2.449 0.000 -0.196) 2.457 4.797 ( -1.703 0.000 -1.504) 2.272 4.797 ( 1.703 0.000 -1.504) 2.272 5.048 ( -0.147 0.000 -0.355) 0.384 5.048 ( 0.147 0.000 -0.355) 0.384 5.208 ( -0.340 0.000 -0.368) 0.501 5.208 ( 0.340 0.000 -0.368) 0.501 5.412 ( -0.267 0.000 -0.023) 0.268 5.412 ( 0.267 0.000 -0.023) 0.268 ======================= Grid point 80 (31/36) ======================= q-point: ( 0.00 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 0.000 4.856 8.094) 9.439 0.738 ( 0.000 0.432 8.930) 8.940 0.829 ( 0.000 2.051 4.782) 5.204 0.880 ( 0.000 6.838 -5.208) 8.596 0.896 ( 0.000 -3.311 0.983) 3.454 0.928 ( 0.000 -1.856 0.514) 1.926 1.025 ( 0.000 2.375 2.523) 3.465 1.045 ( 0.000 2.133 1.054) 2.379 1.055 ( 0.000 -2.169 4.877) 5.338 1.077 ( 0.000 2.073 7.016) 7.316 1.097 ( 0.000 1.496 -0.351) 1.537 1.126 ( 0.000 -0.871 1.274) 1.543 1.143 ( 0.000 -1.774 0.460) 1.833 1.156 ( 0.000 6.368 1.603) 6.567 1.207 ( 0.000 -0.696 5.361) 5.406 1.239 ( 0.000 3.082 -0.581) 3.136 1.279 ( 0.000 0.232 -3.192) 3.200 1.279 ( 0.000 -1.440 3.497) 3.781 1.311 ( 0.000 -2.618 0.552) 2.676 1.320 ( 0.000 2.104 2.322) 3.133 1.343 ( 0.000 -0.696 -4.983) 5.032 1.361 ( 0.000 0.473 0.219) 0.522 1.376 ( 0.000 0.232 -1.194) 1.217 1.400 ( 0.000 0.367 -0.246) 0.442 1.414 ( 0.000 -0.187 1.202) 1.216 1.425 ( 0.000 1.076 0.486) 1.181 1.458 ( 0.000 -0.416 -7.794) 7.805 1.468 ( 0.000 0.434 1.708) 1.762 1.491 ( 0.000 3.098 1.076) 3.280 1.511 ( 0.000 -0.555 -1.764) 1.849 1.590 ( 0.000 -2.853 1.708) 3.325 1.616 ( 0.000 0.768 1.126) 1.363 1.626 ( 0.000 -2.195 -1.317) 2.560 1.640 ( 0.000 -1.922 -1.676) 2.550 1.695 ( 0.000 0.020 3.981) 3.981 1.728 ( 0.000 0.602 -1.401) 1.525 1.741 ( 0.000 0.686 -4.135) 4.191 1.753 ( 0.000 -0.861 3.832) 3.927 1.768 ( 0.000 0.842 7.383) 7.431 1.783 ( 0.000 -0.948 -4.612) 4.708 1.845 ( 0.000 -1.598 -0.783) 1.779 1.854 ( 0.000 -1.100 -0.640) 1.272 1.899 ( 0.000 -0.878 -3.620) 3.725 1.902 ( 0.000 0.239 0.541) 0.592 1.920 ( 0.000 0.384 1.945) 1.983 1.986 ( 0.000 -1.135 -2.442) 2.693 2.046 ( 0.000 1.715 -6.546) 6.767 2.053 ( 0.000 0.801 -8.089) 8.128 2.173 ( 0.000 0.756 1.638) 1.804 2.175 ( 0.000 -0.186 2.527) 2.534 2.236 ( 0.000 2.907 0.197) 2.913 2.284 ( 0.000 0.851 -3.523) 3.624 2.286 ( 0.000 1.669 0.931) 1.911 2.323 ( 0.000 0.386 -2.929) 2.954 2.347 ( 0.000 -0.211 -0.057) 0.219 2.355 ( 0.000 -0.276 -1.477) 1.502 2.384 ( 0.000 -1.378 0.863) 1.626 2.400 ( 0.000 -0.721 -0.941) 1.185 2.451 ( 0.000 -0.033 2.828) 2.828 2.471 ( 0.000 -0.200 0.740) 0.766 2.494 ( 0.000 -0.722 1.181) 1.384 2.510 ( 0.000 -1.599 0.081) 1.601 2.515 ( 0.000 -0.006 1.559) 1.559 2.533 ( 0.000 -0.884 -0.916) 1.273 3.235 ( 0.000 0.246 2.836) 2.847 3.257 ( 0.000 -0.560 0.927) 1.083 3.327 ( 0.000 0.102 1.456) 1.459 3.332 ( 0.000 -0.123 0.544) 0.558 3.995 ( 0.000 0.986 0.106) 0.992 3.996 ( 0.000 1.090 -0.024) 1.091 4.116 ( 0.000 -0.726 3.168) 3.251 4.178 ( 0.000 -2.897 -3.276) 4.374 4.557 ( 0.000 -0.514 0.855) 0.998 4.569 ( 0.000 0.601 -0.466) 0.761 4.670 ( 0.000 -0.765 0.404) 0.865 4.672 ( 0.000 -3.860 0.993) 3.986 4.796 ( 0.000 5.228 -0.001) 5.228 4.845 ( 0.000 2.350 -4.377) 4.968 5.010 ( 0.000 -2.931 -0.138) 2.935 5.017 ( 0.000 -2.839 -0.915) 2.983 5.241 ( 0.000 3.353 0.776) 3.441 5.258 ( 0.000 3.355 -0.891) 3.471 5.381 ( 0.000 -2.218 0.831) 2.369 5.396 ( 0.000 -2.093 -0.764) 2.228 ======================= Grid point 81 (32/36) ======================= q-point: ( 0.25 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( -1.539 1.271 9.497) 9.704 0.733 ( -0.129 3.332 7.251) 7.981 0.815 ( -1.391 4.383 3.474) 5.763 0.857 ( -1.398 3.565 -0.711) 3.895 0.877 ( -1.219 -3.747 3.206) 5.079 0.913 ( -1.355 -0.141 2.344) 2.711 1.005 ( -1.762 1.467 0.866) 2.451 1.042 ( -1.656 -1.375 0.592) 2.232 1.059 ( 0.569 1.877 2.038) 2.829 1.079 ( 2.106 2.210 3.008) 4.285 1.102 ( 1.685 0.790 1.504) 2.393 1.131 ( 0.325 -0.212 2.494) 2.525 1.161 ( 0.040 1.963 0.957) 2.185 1.176 ( 1.117 3.174 -1.822) 3.826 1.200 ( -0.410 0.672 1.227) 1.458 1.223 ( -1.406 0.843 1.414) 2.165 1.247 ( -2.735 0.372 1.372) 3.083 1.255 ( -2.061 -1.658 1.935) 3.277 1.278 ( 0.029 -1.196 -1.788) 2.152 1.321 ( -2.094 -0.494 0.837) 2.308 1.340 ( -2.030 -0.507 -1.348) 2.489 1.344 ( 1.351 0.424 0.410) 1.474 1.356 ( -2.613 -1.334 -1.426) 3.262 1.370 ( -0.892 -0.994 0.656) 1.488 1.407 ( -0.303 2.189 -0.682) 2.312 1.442 ( -0.743 1.122 -3.771) 4.004 1.471 ( 3.037 0.421 0.901) 3.196 1.502 ( 2.252 1.174 0.905) 2.696 1.525 ( 3.311 0.933 -1.748) 3.859 1.537 ( 1.954 3.038 -0.573) 3.657 1.597 ( -0.170 -0.969 1.260) 1.598 1.610 ( -0.353 -1.798 0.344) 1.865 1.655 ( 1.930 -1.575 1.952) 3.165 1.669 ( 0.771 -0.224 1.029) 1.305 1.685 ( 0.329 -1.425 1.305) 1.960 1.733 ( -1.137 -2.211 1.006) 2.682 1.752 ( 1.654 0.463 -2.727) 3.222 1.763 ( 1.261 1.099 -3.960) 4.299 1.774 ( 0.371 -0.343 -0.718) 0.878 1.795 ( 1.002 -1.340 1.329) 2.137 1.830 ( -1.484 -0.546 0.872) 1.806 1.855 ( -1.718 -0.410 1.869) 2.571 1.862 ( 0.025 -0.844 1.955) 2.129 1.904 ( -0.585 -0.886 -1.975) 2.242 1.936 ( 1.803 1.427 0.673) 2.396 1.998 ( 0.998 -0.192 -3.837) 3.970 2.053 ( -0.162 1.696 -5.685) 5.935 2.080 ( 2.324 1.085 -7.207) 7.649 2.111 ( -3.698 1.338 2.872) 4.869 2.176 ( -0.902 -0.852 -2.584) 2.866 2.221 ( -0.533 1.334 1.615) 2.162 2.272 ( -1.459 -0.347 -2.590) 2.992 2.320 ( 1.568 0.680 -0.258) 1.729 2.332 ( 0.369 0.279 -1.523) 1.592 2.347 ( -0.122 0.426 -1.062) 1.151 2.351 ( 0.108 0.131 -1.227) 1.238 2.388 ( 0.737 -0.464 1.194) 1.478 2.403 ( 0.557 -0.175 -0.356) 0.684 2.462 ( 0.896 0.160 2.384) 2.551 2.479 ( 0.489 -0.135 0.948) 1.075 2.493 ( -0.024 -0.858 1.058) 1.362 2.502 ( -0.816 -0.845 0.934) 1.501 2.508 ( -0.518 -0.936 0.836) 1.358 2.526 ( -0.664 -0.677 -0.774) 1.224 3.244 ( 0.918 0.308 2.692) 2.861 3.263 ( 0.627 -0.329 1.087) 1.297 3.310 ( -1.336 0.042 1.677) 2.145 3.322 ( -1.074 -0.357 0.420) 1.207 4.005 ( 0.798 1.844 0.188) 2.018 4.008 ( 0.827 2.087 -0.129) 2.248 4.141 ( 2.287 -2.022 2.647) 4.041 4.191 ( 0.833 -3.638 -2.521) 4.504 4.560 ( 0.506 -0.494 0.773) 1.048 4.571 ( 0.243 0.215 -0.488) 0.586 4.628 ( -2.546 -0.802 1.283) 2.962 4.654 ( -2.568 -2.566 -1.142) 3.806 4.809 ( 1.079 4.525 0.013) 4.652 4.843 ( -0.298 2.633 -3.196) 4.152 5.009 ( -0.025 -3.031 -0.230) 3.039 5.014 ( -0.223 -2.954 -0.783) 3.064 5.245 ( 0.299 3.366 0.450) 3.409 5.256 ( -0.157 3.372 -0.719) 3.451 5.383 ( 0.189 -2.208 0.587) 2.292 5.393 ( -0.226 -2.117 -0.554) 2.200 ======================= Grid point 82 (33/36) ======================= q-point: (-0.50 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( -1.163 1.862 8.272) 8.558 0.706 ( 1.163 1.862 8.272) 8.558 0.823 ( -1.809 4.863 1.860) 5.512 0.823 ( 1.809 4.863 1.860) 5.512 0.879 ( -1.402 -2.541 5.604) 6.311 0.879 ( 1.402 -2.541 5.604) 6.311 1.003 ( -1.447 0.392 -1.830) 2.365 1.003 ( 1.447 0.392 -1.830) 2.365 1.093 ( -2.130 1.419 2.853) 3.833 1.093 ( 2.130 1.419 2.853) 3.833 1.122 ( -0.475 1.174 0.156) 1.276 1.122 ( 0.475 1.174 0.156) 1.276 1.182 ( -2.806 0.600 0.712) 2.956 1.182 ( 2.806 0.600 0.712) 2.956 1.201 ( -0.554 1.316 -1.004) 1.745 1.201 ( 0.554 1.316 -1.004) 1.745 1.218 ( -1.567 0.413 2.630) 3.089 1.218 ( 1.567 0.413 2.630) 3.089 1.295 ( -1.158 -0.453 -2.029) 2.379 1.295 ( 1.158 -0.453 -2.029) 2.379 1.309 ( -0.379 -2.265 1.671) 2.840 1.309 ( 0.379 -2.265 1.671) 2.840 1.362 ( -0.421 -2.036 -0.137) 2.084 1.362 ( 0.421 -2.036 -0.137) 2.084 1.418 ( -1.079 4.283 -3.433) 5.594 1.418 ( 1.079 4.283 -3.433) 5.594 1.539 ( -0.865 0.260 2.669) 2.818 1.539 ( 0.865 0.260 2.669) 2.818 1.549 ( -1.463 1.812 1.773) 2.927 1.549 ( 1.463 1.812 1.773) 2.927 1.598 ( -1.707 -0.025 -1.889) 2.546 1.598 ( 1.707 -0.025 -1.889) 2.546 1.672 ( -1.375 -0.903 -0.118) 1.649 1.672 ( 1.375 -0.903 -0.118) 1.649 1.703 ( -1.221 -2.548 1.379) 3.144 1.703 ( 1.221 -2.548 1.379) 3.144 1.779 ( -0.735 0.383 -2.707) 2.831 1.779 ( 0.735 0.383 -2.707) 2.831 1.799 ( -1.294 -0.366 -0.959) 1.652 1.799 ( 1.294 -0.366 -0.959) 1.652 1.813 ( -0.969 -1.016 3.272) 3.561 1.813 ( 0.969 -1.016 3.272) 3.561 1.881 ( -1.116 -0.543 -0.549) 1.357 1.881 ( 1.116 -0.543 -0.549) 1.357 1.996 ( -2.835 1.471 -0.178) 3.199 1.996 ( 2.835 1.471 -0.178) 3.199 2.045 ( -0.375 1.248 -1.724) 2.161 2.045 ( 0.375 1.248 -1.724) 2.161 2.140 ( -2.447 1.354 -5.830) 6.466 2.140 ( 2.447 1.354 -5.830) 6.466 2.234 ( -1.727 -2.278 -0.179) 2.864 2.234 ( 1.727 -2.278 -0.179) 2.864 2.334 ( -0.487 0.174 -1.661) 1.740 2.334 ( 0.487 0.174 -1.661) 1.740 2.348 ( -0.475 0.365 -0.761) 0.969 2.348 ( 0.475 0.365 -0.761) 0.969 2.410 ( -0.611 1.200 0.872) 1.605 2.410 ( 0.611 1.200 0.872) 1.605 2.481 ( -0.882 0.415 2.064) 2.282 2.481 ( 0.882 0.415 2.064) 2.282 2.487 ( -0.400 -1.754 0.976) 2.046 2.487 ( 0.400 -1.754 0.976) 2.046 2.510 ( -0.761 -0.627 -0.359) 1.049 2.510 ( 0.761 -0.627 -0.359) 1.049 3.267 ( -0.972 0.484 2.253) 2.501 3.267 ( 0.972 0.484 2.253) 2.501 3.297 ( -0.848 -0.661 0.740) 1.305 3.297 ( 0.848 -0.661 0.740) 1.305 4.017 ( -0.127 2.912 0.066) 2.915 4.017 ( 0.127 2.912 0.066) 2.915 4.186 ( -1.569 -3.903 0.303) 4.217 4.186 ( 1.569 -3.903 0.303) 4.217 4.583 ( -0.385 0.088 -0.139) 0.419 4.583 ( 0.385 0.088 -0.139) 0.419 4.596 ( -1.685 -1.514 -0.260) 2.280 4.596 ( 1.685 -1.514 -0.260) 2.280 4.830 ( -0.934 3.467 -1.233) 3.797 4.830 ( 0.934 3.467 -1.233) 3.797 5.010 ( -0.140 -3.106 -0.491) 3.148 5.010 ( 0.140 -3.106 -0.491) 3.148 5.251 ( -0.322 3.381 -0.208) 3.403 5.251 ( 0.322 3.381 -0.208) 3.403 5.388 ( -0.302 -2.168 -0.001) 2.189 5.388 ( 0.302 -2.168 -0.001) 2.189 ======================= Grid point 85 (34/36) ======================= q-point: ( 0.00 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 0.000 -0.575 7.355) 7.377 0.752 ( 0.000 0.575 7.355) 7.377 0.866 ( 0.000 -0.561 0.132) 0.576 0.866 ( 0.000 0.561 0.132) 0.576 0.940 ( 0.000 -6.226 5.854) 8.546 0.940 ( 0.000 6.226 5.854) 8.546 1.043 ( 0.000 -4.445 -1.818) 4.802 1.043 ( 0.000 4.445 -1.818) 4.802 1.067 ( 0.000 -1.612 2.439) 2.924 1.067 ( 0.000 1.612 2.439) 2.924 1.126 ( 0.000 -0.102 -0.708) 0.716 1.126 ( 0.000 0.102 -0.708) 0.716 1.191 ( 0.000 -4.548 6.386) 7.840 1.191 ( 0.000 4.548 6.386) 7.840 1.236 ( 0.000 -1.663 3.694) 4.051 1.236 ( 0.000 1.663 3.694) 4.051 1.287 ( 0.000 -0.867 1.716) 1.923 1.287 ( 0.000 0.867 1.716) 1.923 1.298 ( 0.000 -2.381 -1.856) 3.019 1.298 ( 0.000 2.381 -1.856) 3.019 1.350 ( 0.000 -0.029 -3.574) 3.574 1.350 ( 0.000 0.029 -3.574) 3.574 1.402 ( 0.000 -0.648 -1.415) 1.556 1.402 ( 0.000 0.648 -1.415) 1.556 1.436 ( 0.000 -1.919 -2.484) 3.139 1.436 ( 0.000 1.919 -2.484) 3.139 1.451 ( 0.000 -1.774 -1.773) 2.508 1.451 ( 0.000 1.774 -1.773) 2.508 1.514 ( 0.000 -1.034 1.726) 2.012 1.514 ( 0.000 1.034 1.726) 2.012 1.564 ( 0.000 -1.758 1.559) 2.350 1.564 ( 0.000 1.758 1.559) 2.350 1.637 ( 0.000 -0.179 0.322) 0.368 1.637 ( 0.000 0.179 0.322) 0.368 1.704 ( 0.000 -1.947 4.344) 4.760 1.704 ( 0.000 1.947 4.344) 4.760 1.745 ( 0.000 -0.086 -3.701) 3.702 1.745 ( 0.000 0.086 -3.701) 3.702 1.771 ( 0.000 -0.111 0.422) 0.436 1.771 ( 0.000 0.111 0.422) 0.436 1.845 ( 0.000 -0.347 -1.325) 1.369 1.845 ( 0.000 0.347 -1.325) 1.369 1.879 ( 0.000 -0.391 1.839) 1.880 1.879 ( 0.000 0.391 1.839) 1.880 1.955 ( 0.000 -1.789 -2.297) 2.911 1.955 ( 0.000 1.789 -2.297) 2.911 2.066 ( 0.000 -0.022 -7.100) 7.100 2.066 ( 0.000 0.022 -7.100) 7.100 2.177 ( 0.000 -0.221 0.905) 0.931 2.177 ( 0.000 0.221 0.905) 0.931 2.295 ( 0.000 -1.302 0.318) 1.340 2.295 ( 0.000 1.302 0.318) 1.340 2.321 ( 0.000 -1.255 -1.389) 1.872 2.321 ( 0.000 1.255 -1.389) 1.872 2.347 ( 0.000 -0.678 -0.014) 0.678 2.347 ( 0.000 0.678 -0.014) 0.678 2.370 ( 0.000 -1.653 -1.865) 2.492 2.370 ( 0.000 1.653 -1.865) 2.492 2.457 ( 0.000 -0.786 2.119) 2.260 2.457 ( 0.000 0.786 2.119) 2.260 2.486 ( 0.000 -0.314 0.436) 0.537 2.486 ( 0.000 0.314 0.436) 0.537 2.519 ( 0.000 -0.409 1.126) 1.198 2.519 ( 0.000 0.409 1.126) 1.198 3.244 ( 0.000 -0.576 1.918) 2.003 3.244 ( 0.000 0.576 1.918) 2.003 3.329 ( 0.000 -0.134 1.218) 1.225 3.329 ( 0.000 0.134 1.218) 1.225 4.012 ( 0.000 -0.138 0.208) 0.249 4.012 ( 0.000 0.138 0.208) 0.249 4.119 ( 0.000 -1.735 -0.022) 1.735 4.119 ( 0.000 1.735 -0.022) 1.735 4.581 ( 0.000 -2.256 0.722) 2.369 4.581 ( 0.000 2.256 0.722) 2.369 4.620 ( 0.000 -2.249 -0.806) 2.389 4.620 ( 0.000 2.249 -0.806) 2.389 4.899 ( 0.000 -1.885 -0.711) 2.015 4.899 ( 0.000 1.885 -0.711) 2.015 4.952 ( 0.000 -1.159 -1.216) 1.680 4.952 ( 0.000 1.159 -1.216) 1.680 5.313 ( 0.000 -2.269 0.563) 2.338 5.313 ( 0.000 2.269 0.563) 2.338 5.339 ( 0.000 -2.254 -0.494) 2.307 5.339 ( 0.000 2.254 -0.494) 2.307 ======================= Grid point 87 (35/36) ======================= q-point: ( 0.25 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( 0.086 -1.569 7.144) 7.315 0.751 ( 0.086 1.569 7.144) 7.315 0.824 ( -3.308 -1.379 3.043) 4.701 0.824 ( -3.308 1.379 3.043) 4.701 0.942 ( 0.270 -5.449 4.955) 7.370 0.942 ( 0.270 5.449 4.955) 7.370 1.010 ( -2.362 -1.970 -0.581) 3.131 1.010 ( -2.362 1.970 -0.581) 3.131 1.112 ( 2.619 -0.579 3.043) 4.056 1.112 ( 2.619 0.579 3.043) 4.056 1.130 ( 0.765 -2.222 0.355) 2.377 1.130 ( 0.765 2.222 0.355) 2.377 1.175 ( -0.754 -3.697 2.668) 4.621 1.175 ( -0.754 3.697 2.668) 4.621 1.231 ( -0.630 -0.649 1.384) 1.653 1.231 ( -0.630 0.649 1.384) 1.653 1.262 ( -2.077 -2.252 -0.244) 3.073 1.262 ( -2.077 2.252 -0.244) 3.073 1.289 ( -0.912 -3.096 -0.669) 3.296 1.289 ( -0.912 3.096 -0.669) 3.296 1.315 ( -1.685 -0.522 -3.015) 3.493 1.315 ( -1.685 0.522 -3.015) 3.493 1.347 ( -3.576 -0.557 -2.062) 4.165 1.347 ( -3.576 0.557 -2.062) 4.165 1.463 ( 2.093 -1.556 0.134) 2.611 1.463 ( 2.093 1.556 0.134) 2.611 1.490 ( 2.646 -2.334 -1.829) 3.974 1.490 ( 2.646 2.334 -1.829) 3.974 1.564 ( 3.363 -1.902 2.572) 4.641 1.564 ( 3.363 1.902 2.572) 4.641 1.595 ( 1.811 -0.204 0.585) 1.914 1.595 ( 1.811 0.204 0.585) 1.914 1.639 ( -0.016 -1.276 1.235) 1.776 1.639 ( -0.016 1.276 1.235) 1.776 1.676 ( -2.119 -2.172 2.165) 3.728 1.676 ( -2.119 2.172 2.165) 3.728 1.761 ( 1.229 -0.256 -1.966) 2.332 1.761 ( 1.229 0.256 -1.966) 2.332 1.779 ( 0.779 -1.142 -0.647) 1.526 1.779 ( 0.779 1.142 -0.647) 1.526 1.843 ( -0.380 -1.026 0.544) 1.222 1.843 ( -0.380 1.026 0.544) 1.222 1.865 ( -1.368 -1.996 0.232) 2.430 1.865 ( -1.368 1.996 0.232) 2.430 1.976 ( 2.376 -1.822 -2.265) 3.754 1.976 ( 2.376 1.822 -2.265) 3.754 2.085 ( 0.534 -0.762 -5.125) 5.209 2.085 ( 0.534 0.762 -5.125) 5.209 2.145 ( -1.297 -1.760 -0.624) 2.273 2.145 ( -1.297 1.760 -0.624) 2.273 2.258 ( -3.243 -1.420 -0.495) 3.574 2.258 ( -3.243 1.420 -0.495) 3.574 2.334 ( 0.573 -0.560 -1.288) 1.517 2.334 ( 0.573 0.560 -1.288) 1.517 2.351 ( -0.118 -0.075 -0.954) 0.964 2.351 ( -0.118 0.075 -0.954) 0.964 2.390 ( 2.446 -0.928 0.259) 2.629 2.390 ( 2.446 0.928 0.259) 2.629 2.469 ( 0.724 -0.945 1.406) 1.842 2.469 ( 0.724 0.945 1.406) 1.842 2.479 ( -0.524 -0.341 0.879) 1.079 2.479 ( -0.524 0.341 0.879) 1.079 2.512 ( -0.660 -0.573 1.008) 1.334 2.512 ( -0.660 0.573 1.008) 1.334 3.254 ( 0.956 -0.509 1.837) 2.132 3.254 ( 0.956 0.509 1.837) 2.132 3.314 ( -1.405 -0.298 1.336) 1.962 3.314 ( -1.405 0.298 1.336) 1.962 4.041 ( 2.594 -0.467 0.196) 2.643 4.041 ( 2.594 0.467 0.196) 2.643 4.120 ( -0.198 -1.667 0.026) 1.679 4.120 ( -0.198 1.667 0.026) 1.679 4.573 ( -0.473 -1.560 0.433) 1.686 4.573 ( -0.473 1.560 0.433) 1.686 4.604 ( -1.421 -1.632 -0.728) 2.283 4.604 ( -1.421 1.632 -0.728) 2.283 4.907 ( 0.726 -1.728 -0.686) 1.996 4.907 ( 0.726 1.728 -0.686) 1.996 4.944 ( -0.711 -1.206 -1.048) 1.749 4.944 ( -0.711 1.206 -1.048) 1.749 5.317 ( 0.390 -2.254 0.372) 2.318 5.317 ( 0.390 2.254 0.372) 2.318 5.336 ( -0.336 -2.247 -0.367) 2.301 5.336 ( -0.336 2.247 -0.367) 2.301 ======================= Grid point 89 (36/36) ======================= q-point: (-0.50 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( -1.363 -3.644 6.108) 7.241 0.767 ( 0.794 -3.602 6.108) 7.135 0.767 ( -0.794 3.602 6.108) 7.135 0.767 ( 1.363 3.644 6.108) 7.241 0.963 ( -1.863 -3.696 2.762) 4.976 0.963 ( 1.768 -3.685 2.762) 4.933 0.963 ( -1.768 3.685 2.762) 4.933 0.963 ( 1.863 3.696 2.762) 4.976 1.139 ( -0.661 -2.443 1.525) 2.955 1.139 ( 0.470 -2.432 1.525) 2.909 1.139 ( -0.470 2.432 1.525) 2.909 1.139 ( 0.661 2.443 1.525) 2.955 1.198 ( -2.307 -2.123 0.459) 3.169 1.198 ( 0.962 -1.846 0.459) 2.132 1.198 ( -0.962 1.846 0.459) 2.132 1.198 ( 2.307 2.123 0.459) 3.169 1.256 ( -1.706 -2.327 -0.548) 2.937 1.256 ( 1.513 -2.294 -0.548) 2.802 1.256 ( -1.513 2.294 -0.548) 2.802 1.256 ( 1.706 2.327 -0.548) 2.937 1.302 ( -0.818 -2.252 -2.788) 3.676 1.302 ( 0.568 -2.233 -2.788) 3.617 1.302 ( -0.568 2.233 -2.788) 3.617 1.302 ( 0.818 2.252 -2.788) 3.676 1.508 ( -1.090 -3.076 -0.037) 3.263 1.508 ( 0.826 -3.055 -0.037) 3.165 1.508 ( -0.826 3.055 -0.037) 3.165 1.508 ( 1.090 3.076 -0.037) 3.263 1.606 ( -0.741 -3.466 1.190) 3.739 1.606 ( 0.609 -3.460 1.190) 3.709 1.606 ( -0.609 3.460 1.190) 3.709 1.606 ( 0.741 3.466 1.190) 3.739 1.645 ( -1.341 -3.187 1.940) 3.965 1.645 ( 1.199 -3.173 1.940) 3.907 1.645 ( -1.199 3.173 1.940) 3.907 1.645 ( 1.341 3.187 1.940) 3.965 1.782 ( -0.760 -0.721 -1.113) 1.529 1.782 ( 0.639 -0.691 -1.113) 1.458 1.782 ( -0.639 0.691 -1.113) 1.458 1.782 ( 0.760 0.721 -1.113) 1.529 1.843 ( -0.642 -2.507 -0.036) 2.588 1.843 ( 0.584 -2.504 -0.036) 2.571 1.843 ( -0.584 2.504 -0.036) 2.571 1.843 ( 0.642 2.507 -0.036) 2.588 2.039 ( -3.172 -1.540 -1.849) 3.982 2.039 ( -1.648 -0.731 -1.849) 2.583 2.039 ( 1.648 0.731 -1.849) 2.583 2.039 ( 3.172 1.540 -1.849) 3.982 2.184 ( -2.926 -2.146 -2.328) 4.311 2.184 ( -1.246 -1.689 -2.328) 3.135 2.184 ( 1.246 1.689 -2.328) 3.135 2.184 ( 2.926 2.146 -2.328) 4.311 2.344 ( -0.398 -0.622 -1.143) 1.361 2.344 ( 0.240 -0.602 -1.143) 1.313 2.344 ( -0.240 0.602 -1.143) 1.313 2.344 ( 0.398 0.622 -1.143) 1.361 2.444 ( -1.573 -1.765 1.051) 2.588 2.444 ( -0.743 -1.623 1.051) 2.072 2.444 ( 0.743 1.623 1.051) 2.072 2.444 ( 1.573 1.765 1.051) 2.588 2.494 ( -0.996 -0.749 0.994) 1.594 2.494 ( 0.491 -0.611 0.994) 1.266 2.494 ( -0.491 0.611 0.994) 1.266 2.494 ( 0.996 0.749 0.994) 1.594 3.281 ( -1.467 -0.676 1.605) 2.277 3.281 ( -0.880 -0.334 1.605) 1.861 3.281 ( 0.880 0.334 1.605) 1.861 3.281 ( 1.467 0.676 1.605) 2.277 4.096 ( -1.114 -4.176 0.143) 4.325 4.096 ( 0.030 -4.139 0.143) 4.142 4.096 ( -0.030 4.139 0.143) 4.142 4.096 ( 1.114 4.176 0.143) 4.325 4.576 ( -0.983 -0.057 -0.262) 1.018 4.576 ( -0.982 0.056 -0.262) 1.018 4.576 ( 0.982 -0.056 -0.262) 1.018 4.576 ( 0.983 0.057 -0.262) 1.018 4.926 ( -0.404 -4.693 -0.776) 4.774 4.926 ( 0.202 -4.690 -0.776) 4.758 4.926 ( -0.202 4.690 -0.776) 4.758 4.926 ( 0.404 4.693 -0.776) 4.774 5.327 ( -0.358 -3.415 -0.028) 3.434 5.327 ( 0.313 -3.414 -0.028) 3.428 5.327 ( -0.313 3.414 -0.028) 3.428 5.327 ( 0.358 3.415 -0.028) 3.434 =================== 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 3/9408 10.0 3.143 4.131 6.280 0.000 0.000 -0.000 3/9408 20.0 0.864 1.158 1.821 0.000 0.000 -0.000 3/9408 30.0 0.503 0.678 1.054 0.000 0.000 -0.000 3/9408 40.0 0.366 0.494 0.762 0.000 0.000 0.000 3/9408 50.0 0.294 0.398 0.606 0.000 0.000 0.000 3/9408 60.0 0.248 0.338 0.506 0.000 0.000 0.000 3/9408 70.0 0.216 0.296 0.436 0.000 0.000 0.000 3/9408 80.0 0.192 0.264 0.384 0.000 0.000 0.000 3/9408 90.0 0.173 0.240 0.343 0.000 0.000 0.000 3/9408 100.0 0.157 0.219 0.311 0.000 0.000 0.000 3/9408 110.0 0.144 0.202 0.284 0.000 0.000 0.000 3/9408 120.0 0.134 0.188 0.261 0.000 0.000 0.000 3/9408 130.0 0.124 0.175 0.242 0.000 0.000 0.000 3/9408 140.0 0.116 0.165 0.225 0.000 0.000 0.000 3/9408 150.0 0.109 0.155 0.211 0.000 0.000 0.000 3/9408 160.0 0.103 0.146 0.198 0.000 0.000 0.000 3/9408 170.0 0.097 0.139 0.187 0.000 0.000 0.000 3/9408 180.0 0.092 0.132 0.177 0.000 0.000 -0.000 3/9408 190.0 0.087 0.126 0.167 0.000 0.000 -0.000 3/9408 200.0 0.083 0.120 0.159 0.000 0.000 -0.000 3/9408 210.0 0.080 0.115 0.152 0.000 0.000 -0.000 3/9408 220.0 0.076 0.110 0.145 0.000 0.000 -0.000 3/9408 230.0 0.073 0.106 0.139 0.000 0.000 -0.000 3/9408 240.0 0.070 0.102 0.133 0.000 0.000 -0.000 3/9408 250.0 0.067 0.098 0.128 0.000 0.000 -0.000 3/9408 260.0 0.065 0.094 0.123 0.000 0.000 -0.000 3/9408 270.0 0.063 0.091 0.119 0.000 0.000 -0.000 3/9408 280.0 0.060 0.088 0.115 0.000 0.000 -0.000 3/9408 290.0 0.058 0.085 0.111 0.000 0.000 -0.000 3/9408 300.0 0.057 0.083 0.107 0.000 0.000 -0.000 3/9408 310.0 0.055 0.080 0.104 0.000 0.000 -0.000 3/9408 320.0 0.053 0.078 0.100 0.000 0.000 -0.000 3/9408 330.0 0.052 0.075 0.097 0.000 0.000 -0.000 3/9408 340.0 0.050 0.073 0.095 0.000 0.000 -0.000 3/9408 350.0 0.049 0.071 0.092 0.000 0.000 -0.000 3/9408 360.0 0.047 0.070 0.089 0.000 0.000 -0.000 3/9408 370.0 0.046 0.068 0.087 0.000 0.000 -0.000 3/9408 380.0 0.045 0.066 0.085 0.000 0.000 -0.000 3/9408 390.0 0.044 0.064 0.083 0.000 0.000 -0.000 3/9408 400.0 0.043 0.063 0.081 0.000 0.000 -0.000 3/9408 410.0 0.042 0.061 0.079 0.000 0.000 -0.000 3/9408 420.0 0.041 0.060 0.077 0.000 0.000 -0.000 3/9408 430.0 0.040 0.059 0.075 0.000 0.000 -0.000 3/9408 440.0 0.039 0.057 0.073 0.000 0.000 -0.000 3/9408 450.0 0.038 0.056 0.072 0.000 0.000 -0.000 3/9408 460.0 0.037 0.055 0.070 0.000 0.000 -0.000 3/9408 470.0 0.037 0.054 0.069 0.000 0.000 -0.000 3/9408 480.0 0.036 0.053 0.067 0.000 0.000 -0.000 3/9408 490.0 0.035 0.052 0.066 0.000 0.000 -0.000 3/9408 500.0 0.034 0.051 0.065 0.000 0.000 -0.000 3/9408 510.0 0.034 0.050 0.063 0.000 0.000 -0.000 3/9408 520.0 0.033 0.049 0.062 0.000 0.000 -0.000 3/9408 530.0 0.032 0.048 0.061 0.000 0.000 -0.000 3/9408 540.0 0.032 0.047 0.060 0.000 0.000 -0.000 3/9408 550.0 0.031 0.046 0.059 0.000 0.000 -0.000 3/9408 560.0 0.031 0.046 0.058 0.000 0.000 -0.000 3/9408 570.0 0.030 0.045 0.057 0.000 0.000 -0.000 3/9408 580.0 0.030 0.044 0.056 0.000 0.000 -0.000 3/9408 590.0 0.029 0.043 0.055 0.000 0.000 -0.000 3/9408 600.0 0.029 0.043 0.054 0.000 0.000 -0.000 3/9408 610.0 0.028 0.042 0.053 0.000 0.000 -0.000 3/9408 620.0 0.028 0.041 0.052 0.000 0.000 -0.000 3/9408 630.0 0.027 0.041 0.051 0.000 0.000 -0.000 3/9408 640.0 0.027 0.040 0.051 0.000 0.000 -0.000 3/9408 650.0 0.027 0.039 0.050 0.000 0.000 -0.000 3/9408 660.0 0.026 0.039 0.049 0.000 0.000 -0.000 3/9408 670.0 0.026 0.038 0.048 0.000 0.000 -0.000 3/9408 680.0 0.025 0.038 0.048 0.000 0.000 -0.000 3/9408 690.0 0.025 0.037 0.047 0.000 0.000 -0.000 3/9408 700.0 0.025 0.037 0.046 0.000 0.000 -0.000 3/9408 710.0 0.024 0.036 0.046 0.000 0.000 -0.000 3/9408 720.0 0.024 0.036 0.045 0.000 0.000 -0.000 3/9408 730.0 0.024 0.035 0.044 0.000 0.000 -0.000 3/9408 740.0 0.023 0.035 0.044 0.000 0.000 -0.000 3/9408 750.0 0.023 0.034 0.043 0.000 0.000 -0.000 3/9408 760.0 0.023 0.034 0.043 0.000 0.000 -0.000 3/9408 770.0 0.022 0.033 0.042 0.000 0.000 -0.000 3/9408 780.0 0.022 0.033 0.042 0.000 0.000 -0.000 3/9408 790.0 0.022 0.033 0.041 0.000 0.000 -0.000 3/9408 800.0 0.022 0.032 0.041 0.000 0.000 -0.000 3/9408 810.0 0.021 0.032 0.040 0.000 0.000 -0.000 3/9408 820.0 0.021 0.031 0.040 0.000 0.000 -0.000 3/9408 830.0 0.021 0.031 0.039 0.000 0.000 -0.000 3/9408 840.0 0.021 0.031 0.039 0.000 0.000 -0.000 3/9408 850.0 0.020 0.030 0.038 0.000 0.000 -0.000 3/9408 860.0 0.020 0.030 0.038 0.000 0.000 -0.000 3/9408 870.0 0.020 0.030 0.037 0.000 0.000 -0.000 3/9408 880.0 0.020 0.029 0.037 0.000 0.000 -0.000 3/9408 890.0 0.019 0.029 0.036 0.000 0.000 -0.000 3/9408 900.0 0.019 0.029 0.036 0.000 0.000 -0.000 3/9408 910.0 0.019 0.028 0.036 0.000 0.000 -0.000 3/9408 920.0 0.019 0.028 0.035 0.000 0.000 -0.000 3/9408 930.0 0.019 0.028 0.035 0.000 0.000 -0.000 3/9408 940.0 0.018 0.028 0.035 0.000 0.000 -0.000 3/9408 950.0 0.018 0.027 0.034 0.000 0.000 -0.000 3/9408 960.0 0.018 0.027 0.034 0.000 0.000 -0.000 3/9408 970.0 0.018 0.027 0.033 0.000 0.000 -0.000 3/9408 980.0 0.018 0.026 0.033 0.000 0.000 -0.000 3/9408 990.0 0.018 0.026 0.033 0.000 0.000 -0.000 3/9408 1000.0 0.017 0.026 0.032 0.000 0.000 -0.000 3/9408 Thermal conductivity related properties were written into "kappa-m447.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:43:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|