----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:18:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 19.510338820000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.068825040000004 0.000000000000000 c 0.000000000000000 0.000000000000000 6.575646250000000 Atomic positions (fractional): *1 K 0.32099997452651 0.04664798432377 0.77011888291662 39.098 *2 K 0.88055265084710 0.25000000000000 0.26266916952558 39.098 *3 K 0.60290925161334 0.25000000000000 0.45237523598165 39.098 4 K 0.61944734915290 0.75000000000000 0.76266916952558 39.098 5 K 0.38055265084710 0.25000000000000 0.23733083047442 39.098 6 K 0.39709074838666 0.75000000000000 0.54762476401835 39.098 7 K 0.17900002547350 0.95335201567623 0.27011888291662 39.098 8 K 0.10290925161334 0.25000000000000 0.04762476401835 39.098 9 K 0.32099997452651 0.45335201567623 0.77011888291662 39.098 10 K 0.82099997452650 0.45335201567623 0.72988111708338 39.098 11 K 0.17900002547350 0.54664798432377 0.27011888291662 39.098 12 K 0.82099997452650 0.04664798432377 0.72988111708338 39.098 *13 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 14 K 0.67900002547350 0.95335201567623 0.22988111708338 39.098 15 K 0.67900002547350 0.54664798432377 0.22988111708338 39.098 16 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 17 K 0.89709074838666 0.75000000000000 0.95237523598165 39.098 18 K 0.11944734915290 0.75000000000000 0.73733083047442 39.098 19 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 20 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 *21 As 0.45581977266915 0.25000000000000 0.73975130946791 74.922 22 As 0.95581977266915 0.25000000000000 0.76024869053209 74.922 *23 As 0.84729558832959 0.94798753443057 0.23668213882446 74.922 24 As 0.15270441167041 0.44798753443056 0.76331786117554 74.922 25 As 0.34729558832959 0.55201246556943 0.26331786117554 74.922 26 As 0.65270441167041 0.05201246556943 0.73668213882446 74.922 27 As 0.65270441167041 0.44798753443056 0.73668213882446 74.922 28 As 0.84729558832959 0.55201246556943 0.23668213882446 74.922 29 As 0.54418022733085 0.75000000000000 0.26024869053209 74.922 30 As 0.34729558832959 0.94798753443057 0.26331786117554 74.922 31 As 0.15270441167041 0.05201246556943 0.76331786117554 74.922 32 As 0.04418022733085 0.75000000000000 0.23975130946791 74.922 *33 Pb 0.54370450439425 0.38320922316434 0.97838669050440 207.200 34 Pb 0.45629549560575 0.61679077683566 0.02161330949560 207.200 *35 Pb 0.69305192112893 0.25000000000000 0.94101707465961 207.200 36 Pb 0.19305192112893 0.25000000000000 0.55898292534039 207.200 37 Pb 0.54370450439425 0.11679077683566 0.97838669050440 207.200 38 Pb 0.30694807887107 0.75000000000000 0.05898292534039 207.200 39 Pb 0.45629549560575 0.88320922316434 0.02161330949560 207.200 40 Pb 0.04370450439425 0.38320922316434 0.52161330949560 207.200 41 Pb 0.95629549560575 0.88320922316434 0.47838669050440 207.200 42 Pb 0.95629549560575 0.61679077683566 0.47838669050440 207.200 43 Pb 0.04370450439425 0.11679077683566 0.52161330949560 207.200 44 Pb 0.80694807887107 0.75000000000000 0.44101707465961 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 19.510338820000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.068825040000004 0.000000000000000 c 0.000000000000000 0.000000000000000 6.575646250000000 Atomic positions (fractional): *1 K 0.32099997452651 0.04664798432377 0.77011888291662 39.098 > 1 *2 K 0.88055265084710 0.25000000000000 0.26266916952558 39.098 > 2 *3 K 0.60290925161334 0.25000000000000 0.45237523598165 39.098 > 3 4 K 0.61944734915290 0.75000000000000 0.76266916952558 39.098 > 4 5 K 0.38055265084710 0.25000000000000 0.23733083047442 39.098 > 5 6 K 0.39709074838666 0.75000000000000 0.54762476401835 39.098 > 6 7 K 0.17900002547350 0.95335201567623 0.27011888291662 39.098 > 7 8 K 0.10290925161334 0.25000000000000 0.04762476401835 39.098 > 8 9 K 0.32099997452651 0.45335201567623 0.77011888291662 39.098 > 9 10 K 0.82099997452650 0.45335201567623 0.72988111708338 39.098 > 10 11 K 0.17900002547350 0.54664798432377 0.27011888291662 39.098 > 11 12 K 0.82099997452650 0.04664798432377 0.72988111708338 39.098 > 12 *13 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 13 14 K 0.67900002547350 0.95335201567623 0.22988111708338 39.098 > 14 15 K 0.67900002547350 0.54664798432377 0.22988111708338 39.098 > 15 16 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 16 17 K 0.89709074838666 0.75000000000000 0.95237523598165 39.098 > 17 18 K 0.11944734915290 0.75000000000000 0.73733083047442 39.098 > 18 19 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 19 20 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 20 *21 As 0.45581977266915 0.25000000000000 0.73975130946791 74.922 > 21 22 As 0.95581977266915 0.25000000000000 0.76024869053209 74.922 > 22 *23 As 0.84729558832959 0.94798753443057 0.23668213882446 74.922 > 23 24 As 0.15270441167041 0.44798753443056 0.76331786117554 74.922 > 24 25 As 0.34729558832959 0.55201246556943 0.26331786117554 74.922 > 25 26 As 0.65270441167041 0.05201246556943 0.73668213882446 74.922 > 26 27 As 0.65270441167041 0.44798753443056 0.73668213882446 74.922 > 27 28 As 0.84729558832959 0.55201246556943 0.23668213882446 74.922 > 28 29 As 0.54418022733085 0.75000000000000 0.26024869053209 74.922 > 29 30 As 0.34729558832959 0.94798753443057 0.26331786117554 74.922 > 30 31 As 0.15270441167041 0.05201246556943 0.76331786117554 74.922 > 31 32 As 0.04418022733085 0.75000000000000 0.23975130946791 74.922 > 32 *33 Pb 0.54370450439425 0.38320922316434 0.97838669050440 207.200 > 33 34 Pb 0.45629549560575 0.61679077683566 0.02161330949560 207.200 > 34 *35 Pb 0.69305192112893 0.25000000000000 0.94101707465961 207.200 > 35 36 Pb 0.19305192112893 0.25000000000000 0.55898292534039 207.200 > 36 37 Pb 0.54370450439425 0.11679077683566 0.97838669050440 207.200 > 37 38 Pb 0.30694807887107 0.75000000000000 0.05898292534039 207.200 > 38 39 Pb 0.45629549560575 0.88320922316434 0.02161330949560 207.200 > 39 40 Pb 0.04370450439425 0.38320922316434 0.52161330949560 207.200 > 40 41 Pb 0.95629549560575 0.88320922316434 0.47838669050440 207.200 > 41 42 Pb 0.95629549560575 0.61679077683566 0.47838669050440 207.200 > 42 43 Pb 0.04370450439425 0.11679077683566 0.52161330949560 207.200 > 43 44 Pb 0.80694807887107 0.75000000000000 0.44101707465961 207.200 > 44 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.510338820000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.068825040000004 0.000000000000000 c 0.000000000000000 0.000000000000000 13.151292500000000 Atomic positions (fractional): *1 K 0.32099997452651 0.04664798432377 0.38505944145831 39.098 > 1 2 K 0.32099997452651 0.04664798432377 0.88505944145831 39.098 > 1 *3 K 0.88055265084710 0.25000000000000 0.13133458476279 39.098 > 2 4 K 0.88055265084710 0.25000000000000 0.63133458476279 39.098 > 2 *5 K 0.60290925161334 0.25000000000000 0.22618761799082 39.098 > 3 6 K 0.60290925161334 0.25000000000000 0.72618761799082 39.098 > 3 7 K 0.61944734915290 0.75000000000000 0.38133458476279 39.098 > 4 8 K 0.61944734915290 0.75000000000000 0.88133458476279 39.098 > 4 9 K 0.38055265084710 0.25000000000000 0.11866541523721 39.098 > 5 10 K 0.38055265084710 0.25000000000000 0.61866541523721 39.098 > 5 11 K 0.39709074838666 0.75000000000000 0.27381238200918 39.098 > 6 12 K 0.39709074838666 0.75000000000000 0.77381238200918 39.098 > 6 13 K 0.17900002547350 0.95335201567623 0.13505944145831 39.098 > 7 14 K 0.17900002547350 0.95335201567623 0.63505944145831 39.098 > 7 15 K 0.10290925161334 0.25000000000000 0.02381238200918 39.098 > 8 16 K 0.10290925161334 0.25000000000000 0.52381238200918 39.098 > 8 17 K 0.32099997452651 0.45335201567623 0.38505944145831 39.098 > 9 18 K 0.32099997452651 0.45335201567623 0.88505944145831 39.098 > 9 19 K 0.82099997452650 0.45335201567623 0.36494055854169 39.098 > 10 20 K 0.82099997452650 0.45335201567623 0.86494055854169 39.098 > 10 21 K 0.17900002547350 0.54664798432377 0.13505944145831 39.098 > 11 22 K 0.17900002547350 0.54664798432377 0.63505944145831 39.098 > 11 23 K 0.82099997452650 0.04664798432377 0.36494055854169 39.098 > 12 24 K 0.82099997452650 0.04664798432377 0.86494055854169 39.098 > 12 *25 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 13 26 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 13 27 K 0.67900002547350 0.95335201567623 0.11494055854169 39.098 > 14 28 K 0.67900002547350 0.95335201567623 0.61494055854169 39.098 > 14 29 K 0.67900002547350 0.54664798432377 0.11494055854169 39.098 > 15 30 K 0.67900002547350 0.54664798432377 0.61494055854169 39.098 > 15 31 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 16 32 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 16 33 K 0.89709074838666 0.75000000000000 0.47618761799082 39.098 > 17 34 K 0.89709074838666 0.75000000000000 0.97618761799082 39.098 > 17 35 K 0.11944734915290 0.75000000000000 0.36866541523721 39.098 > 18 36 K 0.11944734915290 0.75000000000000 0.86866541523721 39.098 > 18 37 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 19 38 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 19 39 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 20 40 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 20 *41 As 0.45581977266915 0.25000000000000 0.36987565473395 74.922 > 21 42 As 0.45581977266915 0.25000000000000 0.86987565473395 74.922 > 21 43 As 0.95581977266915 0.25000000000000 0.38012434526605 74.922 > 22 44 As 0.95581977266915 0.25000000000000 0.88012434526605 74.922 > 22 *45 As 0.84729558832959 0.94798753443057 0.11834106941223 74.922 > 23 46 As 0.84729558832959 0.94798753443057 0.61834106941223 74.922 > 23 47 As 0.15270441167041 0.44798753443056 0.38165893058777 74.922 > 24 48 As 0.15270441167041 0.44798753443056 0.88165893058777 74.922 > 24 49 As 0.34729558832959 0.55201246556943 0.13165893058777 74.922 > 25 50 As 0.34729558832959 0.55201246556943 0.63165893058777 74.922 > 25 51 As 0.65270441167041 0.05201246556943 0.36834106941223 74.922 > 26 52 As 0.65270441167041 0.05201246556943 0.86834106941223 74.922 > 26 53 As 0.65270441167041 0.44798753443056 0.36834106941223 74.922 > 27 54 As 0.65270441167041 0.44798753443056 0.86834106941223 74.922 > 27 55 As 0.84729558832959 0.55201246556943 0.11834106941223 74.922 > 28 56 As 0.84729558832959 0.55201246556943 0.61834106941223 74.922 > 28 57 As 0.54418022733085 0.75000000000000 0.13012434526605 74.922 > 29 58 As 0.54418022733085 0.75000000000000 0.63012434526605 74.922 > 29 59 As 0.34729558832959 0.94798753443057 0.13165893058777 74.922 > 30 60 As 0.34729558832959 0.94798753443057 0.63165893058777 74.922 > 30 61 As 0.15270441167041 0.05201246556943 0.38165893058777 74.922 > 31 62 As 0.15270441167041 0.05201246556943 0.88165893058777 74.922 > 31 63 As 0.04418022733085 0.75000000000000 0.11987565473395 74.922 > 32 64 As 0.04418022733085 0.75000000000000 0.61987565473395 74.922 > 32 *65 Pb 0.54370450439425 0.38320922316434 0.48919334525220 207.200 > 33 66 Pb 0.54370450439425 0.38320922316434 0.98919334525220 207.200 > 33 67 Pb 0.45629549560575 0.61679077683566 0.01080665474780 207.200 > 34 68 Pb 0.45629549560575 0.61679077683566 0.51080665474780 207.200 > 34 *69 Pb 0.69305192112893 0.25000000000000 0.47050853732980 207.200 > 35 70 Pb 0.69305192112893 0.25000000000000 0.97050853732980 207.200 > 35 71 Pb 0.19305192112893 0.25000000000000 0.27949146267020 207.200 > 36 72 Pb 0.19305192112893 0.25000000000000 0.77949146267020 207.200 > 36 73 Pb 0.54370450439425 0.11679077683566 0.48919334525220 207.200 > 37 74 Pb 0.54370450439425 0.11679077683566 0.98919334525220 207.200 > 37 75 Pb 0.30694807887107 0.75000000000000 0.02949146267020 207.200 > 38 76 Pb 0.30694807887107 0.75000000000000 0.52949146267020 207.200 > 38 77 Pb 0.45629549560575 0.88320922316434 0.01080665474780 207.200 > 39 78 Pb 0.45629549560575 0.88320922316434 0.51080665474780 207.200 > 39 79 Pb 0.04370450439425 0.38320922316434 0.26080665474780 207.200 > 40 80 Pb 0.04370450439425 0.38320922316434 0.76080665474780 207.200 > 40 81 Pb 0.95629549560575 0.88320922316434 0.23919334525220 207.200 > 41 82 Pb 0.95629549560575 0.88320922316434 0.73919334525220 207.200 > 41 83 Pb 0.95629549560575 0.61679077683566 0.23919334525220 207.200 > 42 84 Pb 0.95629549560575 0.61679077683566 0.73919334525220 207.200 > 42 85 Pb 0.04370450439425 0.11679077683566 0.26080665474780 207.200 > 43 86 Pb 0.04370450439425 0.11679077683566 0.76080665474780 207.200 > 43 87 Pb 0.80694807887107 0.75000000000000 0.22050853732980 207.200 > 44 88 Pb 0.80694807887107 0.75000000000000 0.72050853732980 207.200 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.9569724 0.0000000 0.0000000 0.0000000 12.6115455 0.0000000 0.0000000 0.0000000 6.7895507 -------------------------- Born effective charges -------------------------- 1 K 1.6971172 -0.4864356 0.2184192 -0.4774872 1.2198820 -0.1792431 0.3438163 -0.1917346 1.0618512 2 K 1.5202029 0.0000000 0.2984895 0.0000000 1.7658697 0.0000000 0.2518151 0.0000000 1.2597901 3 K 0.1950767 0.0000000 -0.0216316 0.0000000 0.3673253 0.0000000 -0.0161598 0.0000000 1.1707909 4 K 1.5202029 0.0000000 -0.2984895 0.0000000 1.7658697 0.0000000 -0.2518151 0.0000000 1.2597901 5 K 1.5202029 0.0000000 -0.2984895 0.0000000 1.7658697 0.0000000 -0.2518151 0.0000000 1.2597901 6 K 0.1950767 0.0000000 -0.0216316 0.0000000 0.3673253 0.0000000 -0.0161598 0.0000000 1.1707909 7 K 1.6971172 -0.4864356 -0.2184192 -0.4774872 1.2198820 0.1792431 -0.3438163 0.1917346 1.0618512 8 K 0.1950767 0.0000000 0.0216316 0.0000000 0.3673253 0.0000000 0.0161598 0.0000000 1.1707909 9 K 1.6971172 0.4864356 0.2184192 0.4774872 1.2198820 0.1792431 0.3438163 0.1917346 1.0618512 10 K 1.6971172 0.4864356 -0.2184192 0.4774872 1.2198820 -0.1792431 -0.3438163 -0.1917346 1.0618512 11 K 1.6971172 0.4864356 -0.2184192 0.4774872 1.2198820 -0.1792431 -0.3438163 -0.1917346 1.0618512 12 K 1.6971172 -0.4864356 -0.2184192 -0.4774872 1.2198820 0.1792431 -0.3438163 0.1917346 1.0618512 13 K 0.4937488 -0.3344439 -0.1055896 -0.6066344 1.2451348 0.3933667 -0.0865214 0.1749462 1.4422411 14 K 1.6971172 -0.4864356 0.2184192 -0.4774872 1.2198820 -0.1792431 0.3438163 -0.1917346 1.0618512 15 K 1.6971172 0.4864356 0.2184192 0.4774872 1.2198820 0.1792431 0.3438163 0.1917346 1.0618512 16 K 0.4937488 -0.3344439 0.1055896 -0.6066344 1.2451348 -0.3933667 0.0865214 -0.1749462 1.4422411 17 K 0.1950767 0.0000000 0.0216316 0.0000000 0.3673253 0.0000000 0.0161598 0.0000000 1.1707909 18 K 1.5202029 0.0000000 0.2984895 0.0000000 1.7658697 0.0000000 0.2518151 0.0000000 1.2597901 19 K 0.4937488 0.3344439 0.1055896 0.6066344 1.2451348 0.3933667 0.0865214 0.1749462 1.4422411 20 K 0.4937488 0.3344439 -0.1055896 0.6066344 1.2451348 -0.3933667 -0.0865214 -0.1749462 1.4422411 21 As -2.4366604 0.0000000 -1.1200983 0.0000000 -2.2711257 0.0000000 -0.6080458 0.0000000 -1.9354131 22 As -2.4366604 0.0000000 1.1200983 0.0000000 -2.2711257 0.0000000 0.6080458 0.0000000 -1.9354131 23 As -1.9071780 0.7965575 -0.6316590 0.1721008 -3.1163040 1.2613022 -0.0279634 0.4281222 -1.5947706 24 As -1.9071780 -0.7965575 -0.6316590 -0.1721008 -3.1163040 -1.2613022 -0.0279634 -0.4281222 -1.5947706 25 As -1.9071780 -0.7965575 0.6316590 -0.1721008 -3.1163040 1.2613022 0.0279634 0.4281222 -1.5947706 26 As -1.9071780 0.7965575 0.6316590 0.1721008 -3.1163040 -1.2613022 0.0279634 -0.4281222 -1.5947706 27 As -1.9071780 -0.7965575 0.6316590 -0.1721008 -3.1163040 1.2613022 0.0279634 0.4281222 -1.5947706 28 As -1.9071780 -0.7965575 -0.6316590 -0.1721008 -3.1163040 -1.2613022 -0.0279634 -0.4281222 -1.5947706 29 As -2.4366604 0.0000000 -1.1200983 0.0000000 -2.2711257 0.0000000 -0.6080458 0.0000000 -1.9354131 30 As -1.9071780 0.7965575 0.6316590 0.1721008 -3.1163040 -1.2613022 0.0279634 -0.4281222 -1.5947706 31 As -1.9071780 0.7965575 -0.6316590 0.1721008 -3.1163040 1.2613022 -0.0279634 0.4281222 -1.5947706 32 As -2.4366604 0.0000000 1.1200983 0.0000000 -2.2711257 0.0000000 0.6080458 0.0000000 -1.9354131 33 Pb 0.8447989 -0.0240812 -0.0168390 -0.8225259 1.1619655 0.4978296 0.0521902 0.2133305 -0.2852578 34 Pb 0.8447989 -0.0240812 -0.0168390 -0.8225259 1.1619655 0.4978296 0.0521902 0.2133305 -0.2852578 35 Pb -1.0418442 0.0000000 -0.4274048 0.0000000 0.3617091 0.0000000 0.1187573 0.0000000 -0.3010547 36 Pb -1.0418442 0.0000000 0.4274048 0.0000000 0.3617091 0.0000000 -0.1187573 0.0000000 -0.3010547 37 Pb 0.8447989 0.0240812 -0.0168390 0.8225259 1.1619655 -0.4978296 0.0521902 -0.2133305 -0.2852578 38 Pb -1.0418442 0.0000000 -0.4274048 0.0000000 0.3617091 0.0000000 0.1187573 0.0000000 -0.3010547 39 Pb 0.8447989 0.0240812 -0.0168390 0.8225259 1.1619655 -0.4978296 0.0521902 -0.2133305 -0.2852578 40 Pb 0.8447989 -0.0240812 0.0168390 -0.8225259 1.1619655 -0.4978296 -0.0521902 -0.2133305 -0.2852578 41 Pb 0.8447989 0.0240812 0.0168390 0.8225259 1.1619655 0.4978296 -0.0521902 0.2133305 -0.2852578 42 Pb 0.8447989 -0.0240812 0.0168390 -0.8225259 1.1619655 -0.4978296 -0.0521902 -0.2133305 -0.2852578 43 Pb 0.8447989 0.0240812 0.0168390 0.8225259 1.1619655 0.4978296 -0.0521902 0.2133305 -0.2852578 44 Pb -1.0418442 0.0000000 0.4274048 0.0000000 0.3617091 0.0000000 -0.1187573 0.0000000 -0.3010547 ---------------------------------------------------------------------------- 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: 264/264 Permutation basis: 17556/17556 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2318 Number of blocks in projector: 2318 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: 550 Use submatrix version of eigh solver. (1) Block: 550 / 550 (2) Block: 250 / 550 (2) 234 eigenvectors found. (2) Block: 500 / 550 (2) 234 eigenvectors found. (2) Block: 550 / 550 (2) 41 eigenvectors found. (2) Complementary block size: 41 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 534 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 422 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 422 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 308 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 308 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 308 Use standard eigh solver. Tree of FC basis block matrices: - (2318, 2262), data: False |-- (308, 300), data: True |-- (308, 300), data: True |-- (308, 300), data: True |-- (422, 414), data: True |-- (422, 414), data: True |-- (550, 534), data: False |-- (550, 534), data: False |-- (550, 25), data: (550, 41) @ (41, 25) |-- (50, 41), data: True |-- (250, 234), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 88 / 88 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 720 - Time: 0.564 Solver_block: 200 / 720 - Time: 0.480 Solver_block: 300 / 720 - Time: 0.480 Solver_block: 400 / 720 - Time: 0.481 Solver_block: 500 / 720 - Time: 0.475 Solver_block: 600 / 720 - Time: 0.480 Solver_block: 700 / 720 - Time: 0.481 Solver_block: 720 / 720 - Time: 0.200 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.727 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 264/264 Permutation basis: 17556/17556 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2318 Number of blocks in projector: 2318 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: 550 Use submatrix version of eigh solver. (1) Block: 550 / 550 (2) Block: 250 / 550 (2) 234 eigenvectors found. (2) Block: 500 / 550 (2) 234 eigenvectors found. (2) Block: 550 / 550 (2) 41 eigenvectors found. (2) Complementary block size: 41 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 534 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 422 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 422 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 308 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 308 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 308 Use standard eigh solver. Tree of FC basis block matrices: - (2318, 2262), data: False |-- (308, 300), data: True |-- (308, 300), data: True |-- (308, 300), data: True |-- (422, 414), data: True |-- (422, 414), data: True |-- (550, 534), data: False |-- (550, 534), data: False |-- (550, 25), data: (550, 41) @ (41, 25) |-- (50, 41), data: True |-- (250, 234), data: True |-- (250, 234), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 21:18:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:18:47]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 19.510338820000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.068825040000004 0.000000000000000 c 0.000000000000000 0.000000000000000 6.575646250000000 Atomic positions (fractional): 1 K 0.32099997452651 0.04664798432377 0.77011888291662 39.098 2 K 0.88055265084710 0.25000000000000 0.26266916952558 39.098 3 K 0.60290925161334 0.25000000000000 0.45237523598165 39.098 4 K 0.61944734915290 0.75000000000000 0.76266916952558 39.098 5 K 0.38055265084710 0.25000000000000 0.23733083047442 39.098 6 K 0.39709074838666 0.75000000000000 0.54762476401835 39.098 7 K 0.17900002547350 0.95335201567623 0.27011888291662 39.098 8 K 0.10290925161334 0.25000000000000 0.04762476401835 39.098 9 K 0.32099997452651 0.45335201567623 0.77011888291662 39.098 10 K 0.82099997452650 0.45335201567623 0.72988111708338 39.098 11 K 0.17900002547350 0.54664798432377 0.27011888291662 39.098 12 K 0.82099997452650 0.04664798432377 0.72988111708338 39.098 13 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 14 K 0.67900002547350 0.95335201567623 0.22988111708338 39.098 15 K 0.67900002547350 0.54664798432377 0.22988111708338 39.098 16 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 17 K 0.89709074838666 0.75000000000000 0.95237523598165 39.098 18 K 0.11944734915290 0.75000000000000 0.73733083047442 39.098 19 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 20 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 21 As 0.45581977266915 0.25000000000000 0.73975130946791 74.922 22 As 0.95581977266915 0.25000000000000 0.76024869053209 74.922 23 As 0.84729558832959 0.94798753443057 0.23668213882446 74.922 24 As 0.15270441167041 0.44798753443056 0.76331786117554 74.922 25 As 0.34729558832959 0.55201246556943 0.26331786117554 74.922 26 As 0.65270441167041 0.05201246556943 0.73668213882446 74.922 27 As 0.65270441167041 0.44798753443056 0.73668213882446 74.922 28 As 0.84729558832959 0.55201246556943 0.23668213882446 74.922 29 As 0.54418022733085 0.75000000000000 0.26024869053209 74.922 30 As 0.34729558832959 0.94798753443057 0.26331786117554 74.922 31 As 0.15270441167041 0.05201246556943 0.76331786117554 74.922 32 As 0.04418022733085 0.75000000000000 0.23975130946791 74.922 33 Pb 0.54370450439425 0.38320922316434 0.97838669050440 207.200 34 Pb 0.45629549560575 0.61679077683566 0.02161330949560 207.200 35 Pb 0.69305192112893 0.25000000000000 0.94101707465961 207.200 36 Pb 0.19305192112893 0.25000000000000 0.55898292534039 207.200 37 Pb 0.54370450439425 0.11679077683566 0.97838669050440 207.200 38 Pb 0.30694807887107 0.75000000000000 0.05898292534039 207.200 39 Pb 0.45629549560575 0.88320922316434 0.02161330949560 207.200 40 Pb 0.04370450439425 0.38320922316434 0.52161330949560 207.200 41 Pb 0.95629549560575 0.88320922316434 0.47838669050440 207.200 42 Pb 0.95629549560575 0.61679077683566 0.47838669050440 207.200 43 Pb 0.04370450439425 0.11679077683566 0.52161330949560 207.200 44 Pb 0.80694807887107 0.75000000000000 0.44101707465961 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.510338820000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.068825040000004 0.000000000000000 c 0.000000000000000 0.000000000000000 13.151292500000000 Atomic positions (fractional): 1 K 0.32099997452651 0.04664798432377 0.38505944145831 39.098 > 1 2 K 0.32099997452651 0.04664798432377 0.88505944145831 39.098 > 1 3 K 0.88055265084710 0.25000000000000 0.13133458476279 39.098 > 3 4 K 0.88055265084710 0.25000000000000 0.63133458476279 39.098 > 3 5 K 0.60290925161334 0.25000000000000 0.22618761799082 39.098 > 5 6 K 0.60290925161334 0.25000000000000 0.72618761799082 39.098 > 5 7 K 0.61944734915290 0.75000000000000 0.38133458476279 39.098 > 7 8 K 0.61944734915290 0.75000000000000 0.88133458476279 39.098 > 7 9 K 0.38055265084710 0.25000000000000 0.11866541523721 39.098 > 9 10 K 0.38055265084710 0.25000000000000 0.61866541523721 39.098 > 9 11 K 0.39709074838666 0.75000000000000 0.27381238200918 39.098 > 11 12 K 0.39709074838666 0.75000000000000 0.77381238200918 39.098 > 11 13 K 0.17900002547350 0.95335201567623 0.13505944145831 39.098 > 13 14 K 0.17900002547350 0.95335201567623 0.63505944145831 39.098 > 13 15 K 0.10290925161334 0.25000000000000 0.02381238200918 39.098 > 15 16 K 0.10290925161334 0.25000000000000 0.52381238200918 39.098 > 15 17 K 0.32099997452651 0.45335201567623 0.38505944145831 39.098 > 17 18 K 0.32099997452651 0.45335201567623 0.88505944145831 39.098 > 17 19 K 0.82099997452650 0.45335201567623 0.36494055854169 39.098 > 19 20 K 0.82099997452650 0.45335201567623 0.86494055854169 39.098 > 19 21 K 0.17900002547350 0.54664798432377 0.13505944145831 39.098 > 21 22 K 0.17900002547350 0.54664798432377 0.63505944145831 39.098 > 21 23 K 0.82099997452650 0.04664798432377 0.36494055854169 39.098 > 23 24 K 0.82099997452650 0.04664798432377 0.86494055854169 39.098 > 23 25 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 25 26 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 25 27 K 0.67900002547350 0.95335201567623 0.11494055854169 39.098 > 27 28 K 0.67900002547350 0.95335201567623 0.61494055854169 39.098 > 27 29 K 0.67900002547350 0.54664798432377 0.11494055854169 39.098 > 29 30 K 0.67900002547350 0.54664798432377 0.61494055854169 39.098 > 29 31 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 31 32 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 31 33 K 0.89709074838666 0.75000000000000 0.47618761799082 39.098 > 33 34 K 0.89709074838666 0.75000000000000 0.97618761799082 39.098 > 33 35 K 0.11944734915290 0.75000000000000 0.36866541523721 39.098 > 35 36 K 0.11944734915290 0.75000000000000 0.86866541523721 39.098 > 35 37 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 37 38 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 37 39 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 39 40 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 39 41 As 0.45581977266915 0.25000000000000 0.36987565473395 74.922 > 41 42 As 0.45581977266915 0.25000000000000 0.86987565473395 74.922 > 41 43 As 0.95581977266915 0.25000000000000 0.38012434526605 74.922 > 43 44 As 0.95581977266915 0.25000000000000 0.88012434526605 74.922 > 43 45 As 0.84729558832959 0.94798753443057 0.11834106941223 74.922 > 45 46 As 0.84729558832959 0.94798753443057 0.61834106941223 74.922 > 45 47 As 0.15270441167041 0.44798753443056 0.38165893058777 74.922 > 47 48 As 0.15270441167041 0.44798753443056 0.88165893058777 74.922 > 47 49 As 0.34729558832959 0.55201246556943 0.13165893058777 74.922 > 49 50 As 0.34729558832959 0.55201246556943 0.63165893058777 74.922 > 49 51 As 0.65270441167041 0.05201246556943 0.36834106941223 74.922 > 51 52 As 0.65270441167041 0.05201246556943 0.86834106941223 74.922 > 51 53 As 0.65270441167041 0.44798753443056 0.36834106941223 74.922 > 53 54 As 0.65270441167041 0.44798753443056 0.86834106941223 74.922 > 53 55 As 0.84729558832959 0.55201246556943 0.11834106941223 74.922 > 55 56 As 0.84729558832959 0.55201246556943 0.61834106941223 74.922 > 55 57 As 0.54418022733085 0.75000000000000 0.13012434526605 74.922 > 57 58 As 0.54418022733085 0.75000000000000 0.63012434526605 74.922 > 57 59 As 0.34729558832959 0.94798753443057 0.13165893058777 74.922 > 59 60 As 0.34729558832959 0.94798753443057 0.63165893058777 74.922 > 59 61 As 0.15270441167041 0.05201246556943 0.38165893058777 74.922 > 61 62 As 0.15270441167041 0.05201246556943 0.88165893058777 74.922 > 61 63 As 0.04418022733085 0.75000000000000 0.11987565473395 74.922 > 63 64 As 0.04418022733085 0.75000000000000 0.61987565473395 74.922 > 63 65 Pb 0.54370450439425 0.38320922316434 0.48919334525220 207.200 > 65 66 Pb 0.54370450439425 0.38320922316434 0.98919334525220 207.200 > 65 67 Pb 0.45629549560575 0.61679077683566 0.01080665474780 207.200 > 67 68 Pb 0.45629549560575 0.61679077683566 0.51080665474780 207.200 > 67 69 Pb 0.69305192112893 0.25000000000000 0.47050853732980 207.200 > 69 70 Pb 0.69305192112893 0.25000000000000 0.97050853732980 207.200 > 69 71 Pb 0.19305192112893 0.25000000000000 0.27949146267020 207.200 > 71 72 Pb 0.19305192112893 0.25000000000000 0.77949146267020 207.200 > 71 73 Pb 0.54370450439425 0.11679077683566 0.48919334525220 207.200 > 73 74 Pb 0.54370450439425 0.11679077683566 0.98919334525220 207.200 > 73 75 Pb 0.30694807887107 0.75000000000000 0.02949146267020 207.200 > 75 76 Pb 0.30694807887107 0.75000000000000 0.52949146267020 207.200 > 75 77 Pb 0.45629549560575 0.88320922316434 0.01080665474780 207.200 > 77 78 Pb 0.45629549560575 0.88320922316434 0.51080665474780 207.200 > 77 79 Pb 0.04370450439425 0.38320922316434 0.26080665474780 207.200 > 79 80 Pb 0.04370450439425 0.38320922316434 0.76080665474780 207.200 > 79 81 Pb 0.95629549560575 0.88320922316434 0.23919334525220 207.200 > 81 82 Pb 0.95629549560575 0.88320922316434 0.73919334525220 207.200 > 81 83 Pb 0.95629549560575 0.61679077683566 0.23919334525220 207.200 > 83 84 Pb 0.95629549560575 0.61679077683566 0.73919334525220 207.200 > 83 85 Pb 0.04370450439425 0.11679077683566 0.26080665474780 207.200 > 85 86 Pb 0.04370450439425 0.11679077683566 0.76080665474780 207.200 > 85 87 Pb 0.80694807887107 0.75000000000000 0.22050853732980 207.200 > 87 88 Pb 0.80694807887107 0.75000000000000 0.72050853732980 207.200 > 87 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.9569724 0.0000000 0.0000000 0.0000000 12.6115455 0.0000000 0.0000000 0.0000000 6.7895507 -------------------------- Born effective charges -------------------------- 1 K 1.6971172 -0.4864356 0.2184192 -0.4774872 1.2198820 -0.1792431 0.3438163 -0.1917346 1.0618512 2 K 1.5202029 0.0000000 0.2984895 0.0000000 1.7658697 0.0000000 0.2518151 0.0000000 1.2597901 3 K 0.1950767 0.0000000 -0.0216316 0.0000000 0.3673253 0.0000000 -0.0161598 0.0000000 1.1707909 4 K 1.5202029 0.0000000 -0.2984895 0.0000000 1.7658697 0.0000000 -0.2518151 0.0000000 1.2597901 5 K 1.5202029 0.0000000 -0.2984895 0.0000000 1.7658697 0.0000000 -0.2518151 0.0000000 1.2597901 6 K 0.1950767 0.0000000 -0.0216316 0.0000000 0.3673253 0.0000000 -0.0161598 0.0000000 1.1707909 7 K 1.6971172 -0.4864356 -0.2184192 -0.4774872 1.2198820 0.1792431 -0.3438163 0.1917346 1.0618512 8 K 0.1950767 0.0000000 0.0216316 0.0000000 0.3673253 0.0000000 0.0161598 0.0000000 1.1707909 9 K 1.6971172 0.4864356 0.2184192 0.4774872 1.2198820 0.1792431 0.3438163 0.1917346 1.0618512 10 K 1.6971172 0.4864356 -0.2184192 0.4774872 1.2198820 -0.1792431 -0.3438163 -0.1917346 1.0618512 11 K 1.6971172 0.4864356 -0.2184192 0.4774872 1.2198820 -0.1792431 -0.3438163 -0.1917346 1.0618512 12 K 1.6971172 -0.4864356 -0.2184192 -0.4774872 1.2198820 0.1792431 -0.3438163 0.1917346 1.0618512 13 K 0.4937488 -0.3344439 -0.1055896 -0.6066344 1.2451348 0.3933667 -0.0865214 0.1749462 1.4422411 14 K 1.6971172 -0.4864356 0.2184192 -0.4774872 1.2198820 -0.1792431 0.3438163 -0.1917346 1.0618512 15 K 1.6971172 0.4864356 0.2184192 0.4774872 1.2198820 0.1792431 0.3438163 0.1917346 1.0618512 16 K 0.4937488 -0.3344439 0.1055896 -0.6066344 1.2451348 -0.3933667 0.0865214 -0.1749462 1.4422411 17 K 0.1950767 0.0000000 0.0216316 0.0000000 0.3673253 0.0000000 0.0161598 0.0000000 1.1707909 18 K 1.5202029 0.0000000 0.2984895 0.0000000 1.7658697 0.0000000 0.2518151 0.0000000 1.2597901 19 K 0.4937488 0.3344439 0.1055896 0.6066344 1.2451348 0.3933667 0.0865214 0.1749462 1.4422411 20 K 0.4937488 0.3344439 -0.1055896 0.6066344 1.2451348 -0.3933667 -0.0865214 -0.1749462 1.4422411 21 As -2.4366604 0.0000000 -1.1200983 0.0000000 -2.2711257 0.0000000 -0.6080458 0.0000000 -1.9354131 22 As -2.4366604 0.0000000 1.1200983 0.0000000 -2.2711257 0.0000000 0.6080458 0.0000000 -1.9354131 23 As -1.9071780 0.7965575 -0.6316590 0.1721008 -3.1163040 1.2613022 -0.0279634 0.4281222 -1.5947706 24 As -1.9071780 -0.7965575 -0.6316590 -0.1721008 -3.1163040 -1.2613022 -0.0279634 -0.4281222 -1.5947706 25 As -1.9071780 -0.7965575 0.6316590 -0.1721008 -3.1163040 1.2613022 0.0279634 0.4281222 -1.5947706 26 As -1.9071780 0.7965575 0.6316590 0.1721008 -3.1163040 -1.2613022 0.0279634 -0.4281222 -1.5947706 27 As -1.9071780 -0.7965575 0.6316590 -0.1721008 -3.1163040 1.2613022 0.0279634 0.4281222 -1.5947706 28 As -1.9071780 -0.7965575 -0.6316590 -0.1721008 -3.1163040 -1.2613022 -0.0279634 -0.4281222 -1.5947706 29 As -2.4366604 0.0000000 -1.1200983 0.0000000 -2.2711257 0.0000000 -0.6080458 0.0000000 -1.9354131 30 As -1.9071780 0.7965575 0.6316590 0.1721008 -3.1163040 -1.2613022 0.0279634 -0.4281222 -1.5947706 31 As -1.9071780 0.7965575 -0.6316590 0.1721008 -3.1163040 1.2613022 -0.0279634 0.4281222 -1.5947706 32 As -2.4366604 0.0000000 1.1200983 0.0000000 -2.2711257 0.0000000 0.6080458 0.0000000 -1.9354131 33 Pb 0.8447989 -0.0240812 -0.0168390 -0.8225259 1.1619655 0.4978296 0.0521902 0.2133305 -0.2852578 34 Pb 0.8447989 -0.0240812 -0.0168390 -0.8225259 1.1619655 0.4978296 0.0521902 0.2133305 -0.2852578 35 Pb -1.0418442 0.0000000 -0.4274048 0.0000000 0.3617091 0.0000000 0.1187573 0.0000000 -0.3010547 36 Pb -1.0418442 0.0000000 0.4274048 0.0000000 0.3617091 0.0000000 -0.1187573 0.0000000 -0.3010547 37 Pb 0.8447989 0.0240812 -0.0168390 0.8225259 1.1619655 -0.4978296 0.0521902 -0.2133305 -0.2852578 38 Pb -1.0418442 0.0000000 -0.4274048 0.0000000 0.3617091 0.0000000 0.1187573 0.0000000 -0.3010547 39 Pb 0.8447989 0.0240812 -0.0168390 0.8225259 1.1619655 -0.4978296 0.0521902 -0.2133305 -0.2852578 40 Pb 0.8447989 -0.0240812 0.0168390 -0.8225259 1.1619655 -0.4978296 -0.0521902 -0.2133305 -0.2852578 41 Pb 0.8447989 0.0240812 0.0168390 0.8225259 1.1619655 0.4978296 -0.0521902 0.2133305 -0.2852578 42 Pb 0.8447989 -0.0240812 0.0168390 -0.8225259 1.1619655 -0.4978296 -0.0521902 -0.2133305 -0.2852578 43 Pb 0.8447989 0.0240812 0.0168390 0.8225259 1.1619655 0.4978296 -0.0521902 0.2133305 -0.2852578 44 Pb -1.0418442 0.0000000 0.4274048 0.0000000 0.3617091 0.0000000 -0.1187573 0.0000000 -0.3010547 ---------------------------------------------------------------------------- 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[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, 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 (yzy) 0.00000001 (yzy) 0.00000001 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:19:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:19:12]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 19.510338820000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.068825040000004 0.000000000000000 c 0.000000000000000 0.000000000000000 6.575646250000000 Atomic positions (fractional): 1 K 0.32099997452651 0.04664798432377 0.77011888291662 39.098 2 K 0.88055265084710 0.25000000000000 0.26266916952558 39.098 3 K 0.60290925161334 0.25000000000000 0.45237523598165 39.098 4 K 0.61944734915290 0.75000000000000 0.76266916952558 39.098 5 K 0.38055265084710 0.25000000000000 0.23733083047442 39.098 6 K 0.39709074838666 0.75000000000000 0.54762476401835 39.098 7 K 0.17900002547350 0.95335201567623 0.27011888291662 39.098 8 K 0.10290925161334 0.25000000000000 0.04762476401835 39.098 9 K 0.32099997452651 0.45335201567623 0.77011888291662 39.098 10 K 0.82099997452650 0.45335201567623 0.72988111708338 39.098 11 K 0.17900002547350 0.54664798432377 0.27011888291662 39.098 12 K 0.82099997452650 0.04664798432377 0.72988111708338 39.098 13 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 14 K 0.67900002547350 0.95335201567623 0.22988111708338 39.098 15 K 0.67900002547350 0.54664798432377 0.22988111708338 39.098 16 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 17 K 0.89709074838666 0.75000000000000 0.95237523598165 39.098 18 K 0.11944734915290 0.75000000000000 0.73733083047442 39.098 19 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 20 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 21 As 0.45581977266915 0.25000000000000 0.73975130946791 74.922 22 As 0.95581977266915 0.25000000000000 0.76024869053209 74.922 23 As 0.84729558832959 0.94798753443057 0.23668213882446 74.922 24 As 0.15270441167041 0.44798753443056 0.76331786117554 74.922 25 As 0.34729558832959 0.55201246556943 0.26331786117554 74.922 26 As 0.65270441167041 0.05201246556943 0.73668213882446 74.922 27 As 0.65270441167041 0.44798753443056 0.73668213882446 74.922 28 As 0.84729558832959 0.55201246556943 0.23668213882446 74.922 29 As 0.54418022733085 0.75000000000000 0.26024869053209 74.922 30 As 0.34729558832959 0.94798753443057 0.26331786117554 74.922 31 As 0.15270441167041 0.05201246556943 0.76331786117554 74.922 32 As 0.04418022733085 0.75000000000000 0.23975130946791 74.922 33 Pb 0.54370450439425 0.38320922316434 0.97838669050440 207.200 34 Pb 0.45629549560575 0.61679077683566 0.02161330949560 207.200 35 Pb 0.69305192112893 0.25000000000000 0.94101707465961 207.200 36 Pb 0.19305192112893 0.25000000000000 0.55898292534039 207.200 37 Pb 0.54370450439425 0.11679077683566 0.97838669050440 207.200 38 Pb 0.30694807887107 0.75000000000000 0.05898292534039 207.200 39 Pb 0.45629549560575 0.88320922316434 0.02161330949560 207.200 40 Pb 0.04370450439425 0.38320922316434 0.52161330949560 207.200 41 Pb 0.95629549560575 0.88320922316434 0.47838669050440 207.200 42 Pb 0.95629549560575 0.61679077683566 0.47838669050440 207.200 43 Pb 0.04370450439425 0.11679077683566 0.52161330949560 207.200 44 Pb 0.80694807887107 0.75000000000000 0.44101707465961 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.510338820000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.068825040000004 0.000000000000000 c 0.000000000000000 0.000000000000000 13.151292500000000 Atomic positions (fractional): 1 K 0.32099997452651 0.04664798432377 0.38505944145831 39.098 > 1 2 K 0.32099997452651 0.04664798432377 0.88505944145831 39.098 > 1 3 K 0.88055265084710 0.25000000000000 0.13133458476279 39.098 > 3 4 K 0.88055265084710 0.25000000000000 0.63133458476279 39.098 > 3 5 K 0.60290925161334 0.25000000000000 0.22618761799082 39.098 > 5 6 K 0.60290925161334 0.25000000000000 0.72618761799082 39.098 > 5 7 K 0.61944734915290 0.75000000000000 0.38133458476279 39.098 > 7 8 K 0.61944734915290 0.75000000000000 0.88133458476279 39.098 > 7 9 K 0.38055265084710 0.25000000000000 0.11866541523721 39.098 > 9 10 K 0.38055265084710 0.25000000000000 0.61866541523721 39.098 > 9 11 K 0.39709074838666 0.75000000000000 0.27381238200918 39.098 > 11 12 K 0.39709074838666 0.75000000000000 0.77381238200918 39.098 > 11 13 K 0.17900002547350 0.95335201567623 0.13505944145831 39.098 > 13 14 K 0.17900002547350 0.95335201567623 0.63505944145831 39.098 > 13 15 K 0.10290925161334 0.25000000000000 0.02381238200918 39.098 > 15 16 K 0.10290925161334 0.25000000000000 0.52381238200918 39.098 > 15 17 K 0.32099997452651 0.45335201567623 0.38505944145831 39.098 > 17 18 K 0.32099997452651 0.45335201567623 0.88505944145831 39.098 > 17 19 K 0.82099997452650 0.45335201567623 0.36494055854169 39.098 > 19 20 K 0.82099997452650 0.45335201567623 0.86494055854169 39.098 > 19 21 K 0.17900002547350 0.54664798432377 0.13505944145831 39.098 > 21 22 K 0.17900002547350 0.54664798432377 0.63505944145831 39.098 > 21 23 K 0.82099997452650 0.04664798432377 0.36494055854169 39.098 > 23 24 K 0.82099997452650 0.04664798432377 0.86494055854169 39.098 > 23 25 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 25 26 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 25 27 K 0.67900002547350 0.95335201567623 0.11494055854169 39.098 > 27 28 K 0.67900002547350 0.95335201567623 0.61494055854169 39.098 > 27 29 K 0.67900002547350 0.54664798432377 0.11494055854169 39.098 > 29 30 K 0.67900002547350 0.54664798432377 0.61494055854169 39.098 > 29 31 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 31 32 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 31 33 K 0.89709074838666 0.75000000000000 0.47618761799082 39.098 > 33 34 K 0.89709074838666 0.75000000000000 0.97618761799082 39.098 > 33 35 K 0.11944734915290 0.75000000000000 0.36866541523721 39.098 > 35 36 K 0.11944734915290 0.75000000000000 0.86866541523721 39.098 > 35 37 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 37 38 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 37 39 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 39 40 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 39 41 As 0.45581977266915 0.25000000000000 0.36987565473395 74.922 > 41 42 As 0.45581977266915 0.25000000000000 0.86987565473395 74.922 > 41 43 As 0.95581977266915 0.25000000000000 0.38012434526605 74.922 > 43 44 As 0.95581977266915 0.25000000000000 0.88012434526605 74.922 > 43 45 As 0.84729558832959 0.94798753443057 0.11834106941223 74.922 > 45 46 As 0.84729558832959 0.94798753443057 0.61834106941223 74.922 > 45 47 As 0.15270441167041 0.44798753443056 0.38165893058777 74.922 > 47 48 As 0.15270441167041 0.44798753443056 0.88165893058777 74.922 > 47 49 As 0.34729558832959 0.55201246556943 0.13165893058777 74.922 > 49 50 As 0.34729558832959 0.55201246556943 0.63165893058777 74.922 > 49 51 As 0.65270441167041 0.05201246556943 0.36834106941223 74.922 > 51 52 As 0.65270441167041 0.05201246556943 0.86834106941223 74.922 > 51 53 As 0.65270441167041 0.44798753443056 0.36834106941223 74.922 > 53 54 As 0.65270441167041 0.44798753443056 0.86834106941223 74.922 > 53 55 As 0.84729558832959 0.55201246556943 0.11834106941223 74.922 > 55 56 As 0.84729558832959 0.55201246556943 0.61834106941223 74.922 > 55 57 As 0.54418022733085 0.75000000000000 0.13012434526605 74.922 > 57 58 As 0.54418022733085 0.75000000000000 0.63012434526605 74.922 > 57 59 As 0.34729558832959 0.94798753443057 0.13165893058777 74.922 > 59 60 As 0.34729558832959 0.94798753443057 0.63165893058777 74.922 > 59 61 As 0.15270441167041 0.05201246556943 0.38165893058777 74.922 > 61 62 As 0.15270441167041 0.05201246556943 0.88165893058777 74.922 > 61 63 As 0.04418022733085 0.75000000000000 0.11987565473395 74.922 > 63 64 As 0.04418022733085 0.75000000000000 0.61987565473395 74.922 > 63 65 Pb 0.54370450439425 0.38320922316434 0.48919334525220 207.200 > 65 66 Pb 0.54370450439425 0.38320922316434 0.98919334525220 207.200 > 65 67 Pb 0.45629549560575 0.61679077683566 0.01080665474780 207.200 > 67 68 Pb 0.45629549560575 0.61679077683566 0.51080665474780 207.200 > 67 69 Pb 0.69305192112893 0.25000000000000 0.47050853732980 207.200 > 69 70 Pb 0.69305192112893 0.25000000000000 0.97050853732980 207.200 > 69 71 Pb 0.19305192112893 0.25000000000000 0.27949146267020 207.200 > 71 72 Pb 0.19305192112893 0.25000000000000 0.77949146267020 207.200 > 71 73 Pb 0.54370450439425 0.11679077683566 0.48919334525220 207.200 > 73 74 Pb 0.54370450439425 0.11679077683566 0.98919334525220 207.200 > 73 75 Pb 0.30694807887107 0.75000000000000 0.02949146267020 207.200 > 75 76 Pb 0.30694807887107 0.75000000000000 0.52949146267020 207.200 > 75 77 Pb 0.45629549560575 0.88320922316434 0.01080665474780 207.200 > 77 78 Pb 0.45629549560575 0.88320922316434 0.51080665474780 207.200 > 77 79 Pb 0.04370450439425 0.38320922316434 0.26080665474780 207.200 > 79 80 Pb 0.04370450439425 0.38320922316434 0.76080665474780 207.200 > 79 81 Pb 0.95629549560575 0.88320922316434 0.23919334525220 207.200 > 81 82 Pb 0.95629549560575 0.88320922316434 0.73919334525220 207.200 > 81 83 Pb 0.95629549560575 0.61679077683566 0.23919334525220 207.200 > 83 84 Pb 0.95629549560575 0.61679077683566 0.73919334525220 207.200 > 83 85 Pb 0.04370450439425 0.11679077683566 0.26080665474780 207.200 > 85 86 Pb 0.04370450439425 0.11679077683566 0.76080665474780 207.200 > 85 87 Pb 0.80694807887107 0.75000000000000 0.22050853732980 207.200 > 87 88 Pb 0.80694807887107 0.75000000000000 0.72050853732980 207.200 > 87 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.9569724 0.0000000 0.0000000 0.0000000 12.6115455 0.0000000 0.0000000 0.0000000 6.7895507 -------------------------- Born effective charges -------------------------- 1 K 1.6971172 -0.4864356 0.2184192 -0.4774872 1.2198820 -0.1792431 0.3438163 -0.1917346 1.0618512 2 K 1.5202029 0.0000000 0.2984895 0.0000000 1.7658697 0.0000000 0.2518151 0.0000000 1.2597901 3 K 0.1950767 0.0000000 -0.0216316 0.0000000 0.3673253 0.0000000 -0.0161598 0.0000000 1.1707909 4 K 1.5202029 0.0000000 -0.2984895 0.0000000 1.7658697 0.0000000 -0.2518151 0.0000000 1.2597901 5 K 1.5202029 0.0000000 -0.2984895 0.0000000 1.7658697 0.0000000 -0.2518151 0.0000000 1.2597901 6 K 0.1950767 0.0000000 -0.0216316 0.0000000 0.3673253 0.0000000 -0.0161598 0.0000000 1.1707909 7 K 1.6971172 -0.4864356 -0.2184192 -0.4774872 1.2198820 0.1792431 -0.3438163 0.1917346 1.0618512 8 K 0.1950767 0.0000000 0.0216316 0.0000000 0.3673253 0.0000000 0.0161598 0.0000000 1.1707909 9 K 1.6971172 0.4864356 0.2184192 0.4774872 1.2198820 0.1792431 0.3438163 0.1917346 1.0618512 10 K 1.6971172 0.4864356 -0.2184192 0.4774872 1.2198820 -0.1792431 -0.3438163 -0.1917346 1.0618512 11 K 1.6971172 0.4864356 -0.2184192 0.4774872 1.2198820 -0.1792431 -0.3438163 -0.1917346 1.0618512 12 K 1.6971172 -0.4864356 -0.2184192 -0.4774872 1.2198820 0.1792431 -0.3438163 0.1917346 1.0618512 13 K 0.4937488 -0.3344439 -0.1055896 -0.6066344 1.2451348 0.3933667 -0.0865214 0.1749462 1.4422411 14 K 1.6971172 -0.4864356 0.2184192 -0.4774872 1.2198820 -0.1792431 0.3438163 -0.1917346 1.0618512 15 K 1.6971172 0.4864356 0.2184192 0.4774872 1.2198820 0.1792431 0.3438163 0.1917346 1.0618512 16 K 0.4937488 -0.3344439 0.1055896 -0.6066344 1.2451348 -0.3933667 0.0865214 -0.1749462 1.4422411 17 K 0.1950767 0.0000000 0.0216316 0.0000000 0.3673253 0.0000000 0.0161598 0.0000000 1.1707909 18 K 1.5202029 0.0000000 0.2984895 0.0000000 1.7658697 0.0000000 0.2518151 0.0000000 1.2597901 19 K 0.4937488 0.3344439 0.1055896 0.6066344 1.2451348 0.3933667 0.0865214 0.1749462 1.4422411 20 K 0.4937488 0.3344439 -0.1055896 0.6066344 1.2451348 -0.3933667 -0.0865214 -0.1749462 1.4422411 21 As -2.4366604 0.0000000 -1.1200983 0.0000000 -2.2711257 0.0000000 -0.6080458 0.0000000 -1.9354131 22 As -2.4366604 0.0000000 1.1200983 0.0000000 -2.2711257 0.0000000 0.6080458 0.0000000 -1.9354131 23 As -1.9071780 0.7965575 -0.6316590 0.1721008 -3.1163040 1.2613022 -0.0279634 0.4281222 -1.5947706 24 As -1.9071780 -0.7965575 -0.6316590 -0.1721008 -3.1163040 -1.2613022 -0.0279634 -0.4281222 -1.5947706 25 As -1.9071780 -0.7965575 0.6316590 -0.1721008 -3.1163040 1.2613022 0.0279634 0.4281222 -1.5947706 26 As -1.9071780 0.7965575 0.6316590 0.1721008 -3.1163040 -1.2613022 0.0279634 -0.4281222 -1.5947706 27 As -1.9071780 -0.7965575 0.6316590 -0.1721008 -3.1163040 1.2613022 0.0279634 0.4281222 -1.5947706 28 As -1.9071780 -0.7965575 -0.6316590 -0.1721008 -3.1163040 -1.2613022 -0.0279634 -0.4281222 -1.5947706 29 As -2.4366604 0.0000000 -1.1200983 0.0000000 -2.2711257 0.0000000 -0.6080458 0.0000000 -1.9354131 30 As -1.9071780 0.7965575 0.6316590 0.1721008 -3.1163040 -1.2613022 0.0279634 -0.4281222 -1.5947706 31 As -1.9071780 0.7965575 -0.6316590 0.1721008 -3.1163040 1.2613022 -0.0279634 0.4281222 -1.5947706 32 As -2.4366604 0.0000000 1.1200983 0.0000000 -2.2711257 0.0000000 0.6080458 0.0000000 -1.9354131 33 Pb 0.8447989 -0.0240812 -0.0168390 -0.8225259 1.1619655 0.4978296 0.0521902 0.2133305 -0.2852578 34 Pb 0.8447989 -0.0240812 -0.0168390 -0.8225259 1.1619655 0.4978296 0.0521902 0.2133305 -0.2852578 35 Pb -1.0418442 0.0000000 -0.4274048 0.0000000 0.3617091 0.0000000 0.1187573 0.0000000 -0.3010547 36 Pb -1.0418442 0.0000000 0.4274048 0.0000000 0.3617091 0.0000000 -0.1187573 0.0000000 -0.3010547 37 Pb 0.8447989 0.0240812 -0.0168390 0.8225259 1.1619655 -0.4978296 0.0521902 -0.2133305 -0.2852578 38 Pb -1.0418442 0.0000000 -0.4274048 0.0000000 0.3617091 0.0000000 0.1187573 0.0000000 -0.3010547 39 Pb 0.8447989 0.0240812 -0.0168390 0.8225259 1.1619655 -0.4978296 0.0521902 -0.2133305 -0.2852578 40 Pb 0.8447989 -0.0240812 0.0168390 -0.8225259 1.1619655 -0.4978296 -0.0521902 -0.2133305 -0.2852578 41 Pb 0.8447989 0.0240812 0.0168390 0.8225259 1.1619655 0.4978296 -0.0521902 0.2133305 -0.2852578 42 Pb 0.8447989 -0.0240812 0.0168390 -0.8225259 1.1619655 -0.4978296 -0.0521902 -0.2133305 -0.2852578 43 Pb 0.8447989 0.0240812 0.0168390 0.8225259 1.1619655 0.4978296 -0.0521902 0.2133305 -0.2852578 44 Pb -1.0418442 0.0000000 0.4274048 0.0000000 0.3617091 0.0000000 -0.1187573 0.0000000 -0.3010547 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yzy) 0.00000001 (yzy) 0.00000001 (yyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 3 4 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.36, Number of G-points: 311, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 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 0.454 ( 0.000 0.000 0.000) 0.000 0.507 ( 0.000 0.000 0.000) 0.000 0.827 ( 0.000 0.000 0.000) 0.000 0.837 ( 0.000 0.000 0.000) 0.000 0.884 ( 0.000 0.000 0.000) 0.000 0.892 ( 0.000 0.000 0.000) 0.000 0.894 ( 0.000 0.000 0.000) 0.000 0.929 ( 0.000 0.000 0.000) 0.000 1.042 ( 0.000 0.000 0.000) 0.000 1.051 ( 0.000 0.000 0.000) 0.000 1.137 ( 0.000 0.000 0.000) 0.000 1.141 ( 0.000 0.000 0.000) 0.000 1.181 ( 0.000 0.000 0.000) 0.000 1.196 ( 0.000 0.000 0.000) 0.000 1.216 ( 0.000 0.000 0.000) 0.000 1.268 ( 0.000 0.000 0.000) 0.000 1.293 ( 0.000 0.000 0.000) 0.000 1.350 ( 0.000 0.000 0.000) 0.000 1.412 ( 0.000 0.000 0.000) 0.000 1.475 ( 0.000 0.000 0.000) 0.000 1.553 ( 0.000 0.000 0.000) 0.000 1.560 ( 0.000 0.000 0.000) 0.000 1.560 ( 0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.637 ( 0.000 0.000 0.000) 0.000 1.638 ( 0.000 0.000 0.000) 0.000 1.656 ( 0.000 0.000 0.000) 0.000 1.666 ( 0.000 0.000 0.000) 0.000 1.674 ( 0.000 0.000 0.000) 0.000 1.681 ( 0.000 0.000 0.000) 0.000 1.690 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.833 ( 0.000 0.000 0.000) 0.000 1.879 ( 0.000 0.000 0.000) 0.000 1.912 ( 0.000 0.000 0.000) 0.000 1.956 ( 0.000 0.000 0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 2.062 ( 0.000 0.000 0.000) 0.000 2.069 ( 0.000 0.000 0.000) 0.000 2.071 ( 0.000 0.000 0.000) 0.000 2.084 ( 0.000 0.000 0.000) 0.000 2.085 ( 0.000 0.000 0.000) 0.000 2.095 ( 0.000 0.000 0.000) 0.000 2.145 ( 0.000 0.000 0.000) 0.000 2.160 ( 0.000 0.000 0.000) 0.000 2.162 ( 0.000 0.000 0.000) 0.000 2.164 ( 0.000 0.000 0.000) 0.000 2.178 ( 0.000 0.000 0.000) 0.000 2.230 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.287 ( 0.000 0.000 0.000) 0.000 2.336 ( 0.000 0.000 0.000) 0.000 2.380 ( 0.000 0.000 0.000) 0.000 2.400 ( 0.000 0.000 0.000) 0.000 2.401 ( 0.000 0.000 0.000) 0.000 2.425 ( 0.000 0.000 0.000) 0.000 2.469 ( 0.000 0.000 0.000) 0.000 2.478 ( 0.000 0.000 0.000) 0.000 2.506 ( 0.000 0.000 0.000) 0.000 2.506 ( 0.000 0.000 0.000) 0.000 2.573 ( 0.000 0.000 0.000) 0.000 2.593 ( 0.000 0.000 0.000) 0.000 2.622 ( 0.000 0.000 0.000) 0.000 2.636 ( 0.000 0.000 0.000) 0.000 2.732 ( 0.000 0.000 0.000) 0.000 2.760 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.779 ( 0.000 0.000 0.000) 0.000 2.805 ( 0.000 0.000 0.000) 0.000 2.815 ( 0.000 0.000 0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 2.930 ( 0.000 0.000 0.000) 0.000 2.973 ( 0.000 0.000 0.000) 0.000 2.982 ( 0.000 0.000 0.000) 0.000 2.990 ( 0.000 0.000 0.000) 0.000 2.993 ( 0.000 0.000 0.000) 0.000 3.029 ( 0.000 0.000 0.000) 0.000 3.078 ( 0.000 0.000 0.000) 0.000 3.090 ( 0.000 0.000 0.000) 0.000 3.098 ( 0.000 0.000 0.000) 0.000 3.100 ( 0.000 0.000 0.000) 0.000 3.108 ( 0.000 0.000 0.000) 0.000 3.138 ( 0.000 0.000 0.000) 0.000 3.153 ( 0.000 0.000 0.000) 0.000 3.179 ( 0.000 0.000 0.000) 0.000 3.235 ( 0.000 0.000 0.000) 0.000 3.266 ( 0.000 0.000 0.000) 0.000 3.272 ( 0.000 0.000 0.000) 0.000 3.390 ( 0.000 0.000 0.000) 0.000 3.397 ( 0.000 0.000 0.000) 0.000 3.464 ( 0.000 0.000 0.000) 0.000 3.504 ( 0.000 0.000 0.000) 0.000 3.531 ( 0.000 0.000 0.000) 0.000 3.557 ( 0.000 0.000 0.000) 0.000 3.662 ( 0.000 0.000 0.000) 0.000 3.714 ( 0.000 0.000 0.000) 0.000 3.802 ( 0.000 0.000 0.000) 0.000 3.888 ( 0.000 0.000 0.000) 0.000 4.021 ( 0.000 0.000 0.000) 0.000 4.034 ( 0.000 0.000 0.000) 0.000 4.053 ( 0.000 0.000 0.000) 0.000 4.058 ( 0.000 0.000 0.000) 0.000 4.154 ( 0.000 0.000 0.000) 0.000 4.204 ( 0.000 0.000 0.000) 0.000 4.333 ( 0.000 0.000 0.000) 0.000 4.349 ( 0.000 0.000 0.000) 0.000 4.381 ( 0.000 0.000 0.000) 0.000 4.497 ( 0.000 0.000 0.000) 0.000 4.542 ( 0.000 0.000 0.000) 0.000 4.650 ( 0.000 0.000 0.000) 0.000 4.685 ( 0.000 0.000 0.000) 0.000 4.708 ( 0.000 0.000 0.000) 0.000 4.709 ( 0.000 0.000 0.000) 0.000 4.714 ( 0.000 0.000 0.000) 0.000 4.718 ( 0.000 0.000 0.000) 0.000 4.772 ( 0.000 0.000 0.000) 0.000 4.803 ( 0.000 0.000 0.000) 0.000 4.809 ( 0.000 0.000 0.000) 0.000 4.809 ( 0.000 0.000 0.000) 0.000 4.919 ( 0.000 0.000 0.000) 0.000 4.982 ( 0.000 0.000 0.000) 0.000 5.012 ( 0.000 0.000 0.000) 0.000 5.137 ( 0.000 0.000 0.000) 0.000 5.192 ( 0.000 0.000 0.000) 0.000 5.221 ( 0.000 0.000 0.000) 0.000 5.287 ( 0.000 0.000 0.000) 0.000 5.290 ( 0.000 0.000 0.000) 0.000 5.312 ( 0.000 0.000 0.000) 0.000 5.354 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.202 ( 11.343 0.000 0.000) 11.343 0.232 ( 12.906 0.000 0.000) 12.906 0.375 ( -3.016 0.000 0.000) 3.016 0.376 ( 15.210 0.000 0.000) 15.210 0.424 ( -8.962 0.000 0.000) 8.962 0.681 ( -14.479 0.000 0.000) 14.479 0.864 ( 3.166 0.000 0.000) 3.166 0.884 ( -0.106 0.000 0.000) 0.106 0.887 ( -0.526 0.000 0.000) 0.526 0.904 ( -0.971 0.000 0.000) 0.971 0.946 ( 2.295 0.000 0.000) 2.295 1.002 ( -3.681 0.000 0.000) 3.681 1.090 ( 3.128 0.000 0.000) 3.128 1.130 ( -1.389 0.000 0.000) 1.389 1.157 ( 2.466 0.000 0.000) 2.466 1.201 ( -2.020 0.000 0.000) 2.020 1.221 ( 1.416 0.000 0.000) 1.416 1.228 ( 3.843 0.000 0.000) 3.843 1.261 ( -2.885 0.000 0.000) 2.885 1.270 ( -0.597 0.000 0.000) 0.597 1.365 ( 1.654 0.000 0.000) 1.654 1.397 ( -1.686 0.000 0.000) 1.686 1.471 ( 0.381 0.000 0.000) 0.381 1.504 ( -3.083 0.000 0.000) 3.083 1.570 ( 0.948 0.000 0.000) 0.948 1.581 ( 0.127 0.000 0.000) 0.127 1.633 ( -0.263 0.000 0.000) 0.263 1.633 ( -0.262 0.000 0.000) 0.262 1.653 ( 1.308 0.000 0.000) 1.308 1.664 ( 0.724 0.000 0.000) 0.724 1.670 ( -0.550 0.000 0.000) 0.550 1.672 ( 0.068 0.000 0.000) 0.068 1.687 ( 0.471 0.000 0.000) 0.471 1.691 ( -0.021 0.000 0.000) 0.021 1.815 ( 0.649 0.000 0.000) 0.649 1.847 ( -2.536 0.000 0.000) 2.536 1.903 ( 1.508 0.000 0.000) 1.508 1.919 ( -0.164 0.000 0.000) 0.164 1.975 ( 2.004 0.000 0.000) 2.004 2.012 ( -2.041 0.000 0.000) 2.041 2.063 ( -0.422 0.000 0.000) 0.422 2.065 ( -0.202 0.000 0.000) 0.202 2.066 ( -0.025 0.000 0.000) 0.025 2.069 ( -0.242 0.000 0.000) 0.242 2.115 ( 2.953 0.000 0.000) 2.953 2.135 ( 2.200 0.000 0.000) 2.200 2.144 ( 0.044 0.000 0.000) 0.044 2.154 ( -0.506 0.000 0.000) 0.506 2.154 ( -0.488 0.000 0.000) 0.488 2.166 ( -1.850 0.000 0.000) 1.850 2.193 ( 2.485 0.000 0.000) 2.485 2.237 ( -2.377 0.000 0.000) 2.377 2.245 ( 1.344 0.000 0.000) 1.344 2.272 ( -1.726 0.000 0.000) 1.726 2.333 ( 0.011 0.000 0.000) 0.011 2.336 ( -1.512 0.000 0.000) 1.512 2.351 ( -2.098 0.000 0.000) 2.098 2.355 ( -3.001 0.000 0.000) 3.001 2.474 ( 1.361 0.000 0.000) 1.361 2.499 ( -1.050 0.000 0.000) 1.050 2.517 ( 5.336 0.000 0.000) 5.336 2.526 ( 3.072 0.000 0.000) 3.072 2.568 ( -2.134 0.000 0.000) 2.134 2.569 ( 2.687 0.000 0.000) 2.687 2.585 ( 1.305 0.000 0.000) 1.305 2.611 ( -1.495 0.000 0.000) 1.495 2.618 ( 0.680 0.000 0.000) 0.680 2.715 ( -6.610 0.000 0.000) 6.610 2.740 ( 0.908 0.000 0.000) 0.908 2.771 ( -2.470 0.000 0.000) 2.470 2.795 ( 1.247 0.000 0.000) 1.247 2.801 ( 0.392 0.000 0.000) 0.392 2.809 ( 3.591 0.000 0.000) 3.591 2.854 ( -0.986 0.000 0.000) 0.986 2.942 ( 0.498 0.000 0.000) 0.498 2.965 ( -2.267 0.000 0.000) 2.267 2.974 ( 0.391 0.000 0.000) 0.391 2.985 ( -0.568 0.000 0.000) 0.568 3.062 ( 3.199 0.000 0.000) 3.199 3.090 ( 0.681 0.000 0.000) 0.681 3.091 ( 1.000 0.000 0.000) 1.000 3.092 ( 0.535 0.000 0.000) 0.535 3.097 ( -0.118 0.000 0.000) 0.118 3.108 ( -0.121 0.000 0.000) 0.121 3.112 ( 2.043 0.000 0.000) 2.043 3.116 ( -1.708 0.000 0.000) 1.708 3.120 ( -1.913 0.000 0.000) 1.913 3.185 ( -5.562 0.000 0.000) 5.562 3.215 ( 1.634 0.000 0.000) 1.634 3.237 ( -1.161 0.000 0.000) 1.161 3.321 ( 4.723 0.000 0.000) 4.723 3.390 ( -2.745 0.000 0.000) 2.745 3.428 ( 2.426 0.000 0.000) 2.426 3.456 ( -0.991 0.000 0.000) 0.991 3.568 ( 1.237 0.000 0.000) 1.237 3.571 ( 4.201 0.000 0.000) 4.201 3.593 ( -1.360 0.000 0.000) 1.360 3.653 ( -4.955 0.000 0.000) 4.955 3.695 ( 3.829 0.000 0.000) 3.829 3.779 ( -4.914 0.000 0.000) 4.914 3.915 ( 4.816 0.000 0.000) 4.816 3.999 ( -3.974 0.000 0.000) 3.974 4.050 ( -0.574 0.000 0.000) 0.574 4.057 ( -1.959 0.000 0.000) 1.959 4.100 ( 4.011 0.000 0.000) 4.011 4.166 ( -3.564 0.000 0.000) 3.564 4.235 ( 5.656 0.000 0.000) 5.656 4.317 ( -3.602 0.000 0.000) 3.602 4.354 ( 1.639 0.000 0.000) 1.639 4.375 ( -0.768 0.000 0.000) 0.768 4.546 ( 0.390 0.000 0.000) 0.390 4.552 ( -0.211 0.000 0.000) 0.211 4.657 ( 0.770 0.000 0.000) 0.770 4.674 ( -1.041 0.000 0.000) 1.041 4.709 ( 0.028 0.000 0.000) 0.028 4.709 ( -0.005 0.000 0.000) 0.005 4.715 ( 0.124 0.000 0.000) 0.124 4.717 ( -0.165 0.000 0.000) 0.165 4.784 ( 1.142 0.000 0.000) 1.142 4.802 ( -0.817 0.000 0.000) 0.817 4.804 ( 0.074 0.000 0.000) 0.074 4.806 ( -0.214 0.000 0.000) 0.214 4.988 ( 0.601 0.000 0.000) 0.601 4.998 ( -0.455 0.000 0.000) 0.455 5.033 ( 2.439 0.000 0.000) 2.439 5.088 ( -3.693 0.000 0.000) 3.693 5.234 ( 2.981 0.000 0.000) 2.981 5.240 ( 2.035 0.000 0.000) 2.035 5.275 ( -1.696 0.000 0.000) 1.696 5.282 ( -2.602 0.000 0.000) 2.602 5.369 ( 1.012 0.000 0.000) 1.012 5.381 ( -0.442 0.000 0.000) 0.442 ======================= Grid point 3 (3/30) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( 0.000 13.159 0.000) 13.159 0.322 ( 0.000 14.944 0.000) 14.944 0.487 ( 0.000 21.192 0.000) 21.192 0.553 ( 0.000 8.296 0.000) 8.296 0.558 ( 0.000 3.543 0.000) 3.543 0.752 ( 0.000 -5.986 0.000) 5.986 0.777 ( 0.000 -6.380 0.000) 6.380 0.819 ( 0.000 -7.221 0.000) 7.221 0.860 ( 0.000 -1.624 0.000) 1.624 0.897 ( 0.000 0.958 0.000) 0.958 0.943 ( 0.000 2.002 0.000) 2.002 1.021 ( 0.000 -2.315 0.000) 2.315 1.085 ( 0.000 -0.198 0.000) 0.198 1.111 ( 0.000 -4.918 0.000) 4.918 1.147 ( 0.000 4.623 0.000) 4.623 1.207 ( 0.000 -4.742 0.000) 4.742 1.208 ( 0.000 0.757 0.000) 0.757 1.218 ( 0.000 2.483 0.000) 2.483 1.286 ( 0.000 -0.356 0.000) 0.356 1.288 ( 0.000 -0.277 0.000) 0.277 1.368 ( 0.000 2.436 0.000) 2.436 1.390 ( 0.000 -1.272 0.000) 1.272 1.415 ( 0.000 -2.438 0.000) 2.438 1.478 ( 0.000 -6.158 0.000) 6.158 1.582 ( 0.000 1.768 0.000) 1.768 1.599 ( 0.000 3.770 0.000) 3.770 1.620 ( 0.000 -0.303 0.000) 0.303 1.666 ( 0.000 2.206 0.000) 2.206 1.668 ( 0.000 2.206 0.000) 2.206 1.673 ( 0.000 3.419 0.000) 3.419 1.680 ( 0.000 0.684 0.000) 0.684 1.730 ( 0.000 3.424 0.000) 3.424 1.793 ( 0.000 5.644 0.000) 5.644 1.816 ( 0.000 0.261 0.000) 0.261 1.833 ( 0.000 -0.034 0.000) 0.034 1.913 ( 0.000 -0.434 0.000) 0.434 1.918 ( 0.000 3.861 0.000) 3.861 1.949 ( 0.000 -1.963 0.000) 1.963 1.970 ( 0.000 2.069 0.000) 2.069 1.995 ( 0.000 -4.302 0.000) 4.302 1.996 ( 0.000 -6.212 0.000) 6.212 2.018 ( 0.000 -0.680 0.000) 0.680 2.022 ( 0.000 -2.183 0.000) 2.183 2.044 ( 0.000 -4.578 0.000) 4.578 2.065 ( 0.000 -2.549 0.000) 2.549 2.078 ( 0.000 -1.436 0.000) 1.436 2.110 ( 0.000 0.057 0.000) 0.057 2.130 ( 0.000 -0.117 0.000) 0.117 2.151 ( 0.000 -2.321 0.000) 2.321 2.208 ( 0.000 3.508 0.000) 3.508 2.242 ( 0.000 -4.742 0.000) 4.742 2.257 ( 0.000 0.925 0.000) 0.925 2.264 ( 0.000 2.143 0.000) 2.143 2.288 ( 0.000 -3.214 0.000) 3.214 2.306 ( 0.000 2.179 0.000) 2.179 2.311 ( 0.000 0.445 0.000) 0.445 2.405 ( 0.000 2.455 0.000) 2.455 2.435 ( 0.000 0.996 0.000) 0.996 2.436 ( 0.000 0.456 0.000) 0.456 2.456 ( 0.000 -0.572 0.000) 0.572 2.506 ( 0.000 -0.736 0.000) 0.736 2.515 ( 0.000 -0.285 0.000) 0.285 2.519 ( 0.000 0.320 0.000) 0.320 2.535 ( 0.000 -3.087 0.000) 3.087 2.588 ( 0.000 1.653 0.000) 1.653 2.623 ( 0.000 -0.979 0.000) 0.979 2.714 ( 0.000 -1.364 0.000) 1.364 2.726 ( 0.000 2.711 0.000) 2.711 2.730 ( 0.000 1.796 0.000) 1.796 2.761 ( 0.000 1.438 0.000) 1.438 2.771 ( 0.000 -4.159 0.000) 4.159 2.818 ( 0.000 0.988 0.000) 0.988 2.857 ( 0.000 4.683 0.000) 4.683 2.914 ( 0.000 4.007 0.000) 4.007 2.929 ( 0.000 0.904 0.000) 0.904 2.957 ( 0.000 -1.292 0.000) 1.292 2.969 ( 0.000 -0.750 0.000) 0.750 2.989 ( 0.000 0.710 0.000) 0.710 2.999 ( 0.000 -1.386 0.000) 1.386 3.037 ( 0.000 -2.664 0.000) 2.664 3.085 ( 0.000 -2.623 0.000) 2.623 3.088 ( 0.000 -2.205 0.000) 2.205 3.099 ( 0.000 0.178 0.000) 0.178 3.128 ( 0.000 3.765 0.000) 3.765 3.160 ( 0.000 -1.596 0.000) 1.596 3.161 ( 0.000 4.218 0.000) 4.218 3.186 ( 0.000 3.274 0.000) 3.274 3.230 ( 0.000 -0.463 0.000) 0.463 3.253 ( 0.000 -1.147 0.000) 1.147 3.267 ( 0.000 -0.380 0.000) 0.380 3.336 ( 0.000 0.103 0.000) 0.103 3.378 ( 0.000 -1.640 0.000) 1.640 3.382 ( 0.000 0.088 0.000) 0.088 3.457 ( 0.000 -0.349 0.000) 0.349 3.481 ( 0.000 -2.181 0.000) 2.181 3.501 ( 0.000 -2.259 0.000) 2.259 3.600 ( 0.000 3.693 0.000) 3.693 3.687 ( 0.000 1.466 0.000) 1.466 3.729 ( 0.000 1.267 0.000) 1.267 3.790 ( 0.000 -1.127 0.000) 1.127 3.932 ( 0.000 0.012 0.000) 0.012 3.978 ( 0.000 -2.424 0.000) 2.424 4.016 ( 0.000 -2.637 0.000) 2.637 4.025 ( 0.000 -1.168 0.000) 1.168 4.090 ( 0.000 1.974 0.000) 1.974 4.146 ( 0.000 -0.722 0.000) 0.722 4.238 ( 0.000 2.360 0.000) 2.360 4.305 ( 0.000 -1.130 0.000) 1.130 4.386 ( 0.000 1.998 0.000) 1.998 4.497 ( 0.000 -3.305 0.000) 3.305 4.502 ( 0.000 0.650 0.000) 0.650 4.558 ( 0.000 -1.359 0.000) 1.359 4.679 ( 0.000 2.443 0.000) 2.443 4.707 ( 0.000 1.030 0.000) 1.030 4.710 ( 0.000 0.056 0.000) 0.056 4.710 ( 0.000 0.132 0.000) 0.132 4.717 ( 0.000 0.783 0.000) 0.783 4.718 ( 0.000 -0.028 0.000) 0.028 4.766 ( 0.000 -0.568 0.000) 0.568 4.794 ( 0.000 -1.877 0.000) 1.877 4.822 ( 0.000 1.664 0.000) 1.664 4.824 ( 0.000 1.418 0.000) 1.418 4.903 ( 0.000 -1.454 0.000) 1.454 4.920 ( 0.000 -2.952 0.000) 2.952 5.103 ( 0.000 5.270 0.000) 5.270 5.185 ( 0.000 0.101 0.000) 0.101 5.191 ( 0.000 -0.129 0.000) 0.129 5.234 ( 0.000 1.105 0.000) 1.105 5.272 ( 0.000 -1.987 0.000) 1.987 5.280 ( 0.000 -0.654 0.000) 0.654 5.307 ( 0.000 -0.314 0.000) 0.314 5.330 ( 0.000 -1.669 0.000) 1.669 ======================= Grid point 4 (4/30) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 7.112 9.400 0.000) 11.788 0.378 ( 5.877 12.552 0.000) 13.860 0.481 ( -7.488 4.807 0.000) 8.898 0.490 ( -6.188 9.394 0.000) 11.249 0.596 ( 10.070 14.343 0.000) 17.525 0.730 ( -3.849 -0.087 0.000) 3.850 0.792 ( 1.651 -5.812 0.000) 6.042 0.821 ( -0.831 -6.049 0.000) 6.106 0.871 ( 0.608 -2.814 0.000) 2.879 0.886 ( -1.626 0.444 0.000) 1.686 0.948 ( 1.403 2.871 0.000) 3.195 0.989 ( -2.776 0.644 0.000) 2.850 1.090 ( 1.196 -3.603 0.000) 3.796 1.105 ( -0.586 -4.903 0.000) 4.938 1.139 ( 0.485 3.313 0.000) 3.348 1.181 ( -3.479 2.695 0.000) 4.401 1.217 ( 0.923 -4.187 0.000) 4.287 1.228 ( 0.325 -1.235 0.000) 1.277 1.279 ( -0.049 0.161 0.000) 0.169 1.286 ( -0.246 -0.485 0.000) 0.544 1.373 ( 0.757 1.564 0.000) 1.738 1.387 ( -0.582 -0.210 0.000) 0.619 1.432 ( 1.747 -2.896 0.000) 3.382 1.464 ( -1.596 -4.916 0.000) 5.168 1.573 ( -0.294 1.831 0.000) 1.855 1.581 ( -1.217 2.890 0.000) 3.136 1.634 ( 1.164 0.843 0.000) 1.438 1.656 ( -1.284 2.124 0.000) 2.482 1.674 ( 0.559 2.487 0.000) 2.550 1.678 ( 0.309 2.927 0.000) 2.943 1.700 ( 1.819 1.271 0.000) 2.219 1.724 ( -0.801 2.596 0.000) 2.716 1.789 ( -0.283 5.163 0.000) 5.170 1.795 ( -1.243 2.928 0.000) 3.181 1.853 ( 1.724 0.608 0.000) 1.828 1.885 ( -1.900 1.487 0.000) 2.412 1.930 ( 0.438 1.836 0.000) 1.888 1.944 ( -1.527 3.465 0.000) 3.786 1.964 ( 1.364 -1.801 0.000) 2.259 1.985 ( -0.950 -3.327 0.000) 3.460 2.007 ( 0.895 -5.042 0.000) 5.121 2.019 ( -0.355 -2.594 0.000) 2.619 2.025 ( 0.502 -2.793 0.000) 2.838 2.037 ( -0.758 -5.099 0.000) 5.155 2.062 ( -0.047 -1.962 0.000) 1.962 2.068 ( -0.778 -1.654 0.000) 1.828 2.113 ( 0.397 -0.263 0.000) 0.476 2.122 ( -0.530 -0.877 0.000) 1.025 2.176 ( 2.103 -0.352 0.000) 2.132 2.204 ( -0.721 2.409 0.000) 2.515 2.244 ( 0.255 -4.137 0.000) 4.145 2.247 ( -0.324 -0.811 0.000) 0.873 2.277 ( 0.012 -0.556 0.000) 0.556 2.285 ( 0.937 1.795 0.000) 2.025 2.289 ( -1.725 1.583 0.000) 2.341 2.305 ( -0.672 2.818 0.000) 2.897 2.384 ( -1.904 1.668 0.000) 2.531 2.385 ( -1.477 3.152 0.000) 3.481 2.448 ( 1.533 -0.394 0.000) 1.583 2.481 ( -1.954 -1.349 0.000) 2.374 2.496 ( 1.818 -1.982 0.000) 2.690 2.516 ( -0.584 -2.982 0.000) 3.039 2.553 ( 2.051 -2.034 0.000) 2.888 2.565 ( 1.472 -3.361 0.000) 3.669 2.602 ( 1.527 2.590 0.000) 3.006 2.607 ( 0.042 1.886 0.000) 1.886 2.704 ( -1.051 4.828 0.000) 4.941 2.722 ( -2.644 2.059 0.000) 3.352 2.739 ( 1.112 1.093 0.000) 1.559 2.760 ( 3.176 -2.439 0.000) 4.005 2.770 ( -1.885 -0.468 0.000) 1.943 2.807 ( -2.453 -1.148 0.000) 2.708 2.863 ( 0.157 2.684 0.000) 2.688 2.871 ( 0.427 3.758 0.000) 3.783 2.944 ( -0.099 0.031 0.000) 0.104 2.947 ( 0.170 -0.051 0.000) 0.177 2.983 ( 0.090 1.256 0.000) 1.259 2.984 ( 0.619 -1.606 0.000) 1.722 3.035 ( -0.172 -2.041 0.000) 2.049 3.052 ( -2.158 -2.189 0.000) 3.074 3.071 ( 4.545 -0.411 0.000) 4.564 3.098 ( 0.226 0.202 0.000) 0.303 3.102 ( -1.421 2.437 0.000) 2.821 3.136 ( 5.567 0.551 0.000) 5.594 3.155 ( -3.024 1.920 0.000) 3.582 3.186 ( 0.257 4.079 0.000) 4.087 3.190 ( 1.676 -1.625 0.000) 2.335 3.196 ( -2.439 1.976 0.000) 3.139 3.216 ( -1.727 -0.733 0.000) 1.876 3.249 ( -6.731 3.619 0.000) 7.643 3.306 ( 3.998 -1.292 0.000) 4.202 3.365 ( -2.109 -1.712 0.000) 2.716 3.408 ( 2.002 -1.111 0.000) 2.290 3.438 ( -1.579 -0.764 0.000) 1.754 3.506 ( 0.996 -4.745 0.000) 4.848 3.511 ( 0.311 -3.684 0.000) 3.697 3.628 ( 3.259 4.024 0.000) 5.178 3.689 ( -3.321 2.849 0.000) 4.376 3.713 ( 2.874 1.045 0.000) 3.058 3.778 ( -3.847 -0.535 0.000) 3.884 3.913 ( 2.946 0.149 0.000) 2.950 3.982 ( -3.682 -1.533 0.000) 3.988 4.006 ( 0.473 -3.587 0.000) 3.618 4.016 ( -0.842 -2.349 0.000) 2.495 4.135 ( 3.986 2.155 0.000) 4.531 4.201 ( 5.250 -1.327 0.000) 5.416 4.201 ( -3.496 2.372 0.000) 4.225 4.280 ( -3.359 -1.699 0.000) 3.764 4.405 ( 2.240 2.782 0.000) 3.572 4.457 ( -3.748 3.096 0.000) 4.861 4.511 ( 1.386 -2.565 0.000) 2.915 4.536 ( -1.440 -1.283 0.000) 1.928 4.686 ( 0.678 2.268 0.000) 2.367 4.699 ( -0.743 1.694 0.000) 1.850 4.710 ( 0.089 0.131 0.000) 0.158 4.712 ( -0.003 0.408 0.000) 0.408 4.714 ( -0.055 0.024 0.000) 0.060 4.716 ( -0.146 -0.053 0.000) 0.155 4.774 ( 0.716 -0.977 0.000) 1.211 4.785 ( -0.618 -1.549 0.000) 1.667 4.822 ( -0.017 1.678 0.000) 1.678 4.823 ( -0.108 1.543 0.000) 1.547 4.925 ( 0.494 -3.179 0.000) 3.217 4.926 ( 0.852 -3.359 0.000) 3.465 5.115 ( 1.363 4.642 0.000) 4.838 5.149 ( -2.482 2.730 0.000) 3.690 5.222 ( 2.346 -1.045 0.000) 2.568 5.250 ( 1.817 0.840 0.000) 2.001 5.257 ( -1.605 -1.735 0.000) 2.364 5.285 ( -1.980 0.239 0.000) 1.994 5.315 ( 2.150 -2.940 0.000) 3.643 5.334 ( -0.165 -2.423 0.000) 2.428 ======================= Grid point 6 (5/30) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 0.000 -11.376 0.000) 11.376 0.537 ( 0.000 11.376 0.000) 11.376 0.596 ( 0.000 -8.352 0.000) 8.352 0.596 ( 0.000 8.352 0.000) 8.352 0.652 ( 0.000 -0.446 0.000) 0.446 0.652 ( 0.000 0.446 0.000) 0.446 0.734 ( 0.000 -7.295 0.000) 7.295 0.734 ( 0.000 7.295 0.000) 7.295 0.932 ( 0.000 -2.279 0.000) 2.279 0.932 ( 0.000 2.279 0.000) 2.279 0.947 ( 0.000 -14.055 0.000) 14.055 0.947 ( 0.000 14.055 0.000) 14.055 1.049 ( 0.000 -5.236 0.000) 5.236 1.049 ( 0.000 5.236 0.000) 5.236 1.156 ( 0.000 -5.548 0.000) 5.548 1.156 ( 0.000 5.548 0.000) 5.548 1.250 ( 0.000 -1.467 0.000) 1.467 1.250 ( 0.000 1.467 0.000) 1.467 1.255 ( 0.000 -4.012 0.000) 4.012 1.255 ( 0.000 4.012 0.000) 4.012 1.383 ( 0.000 -1.507 0.000) 1.507 1.383 ( 0.000 1.507 0.000) 1.507 1.411 ( 0.000 -0.544 0.000) 0.544 1.411 ( 0.000 0.544 0.000) 0.544 1.620 ( 0.000 -0.666 0.000) 0.666 1.620 ( 0.000 0.666 0.000) 0.666 1.675 ( 0.000 -2.152 0.000) 2.152 1.675 ( 0.000 2.152 0.000) 2.152 1.682 ( 0.000 -0.410 0.000) 0.410 1.682 ( 0.000 0.410 0.000) 0.410 1.751 ( 0.000 -2.798 0.000) 2.798 1.751 ( 0.000 2.798 0.000) 2.798 1.830 ( 0.000 -0.442 0.000) 0.442 1.830 ( 0.000 0.442 0.000) 0.442 1.878 ( 0.000 -2.592 0.000) 2.592 1.878 ( 0.000 2.592 0.000) 2.592 1.926 ( 0.000 -0.666 0.000) 0.666 1.926 ( 0.000 0.666 0.000) 0.666 1.930 ( 0.000 -3.121 0.000) 3.121 1.930 ( 0.000 3.121 0.000) 3.121 2.016 ( 0.000 -0.074 0.000) 0.074 2.016 ( 0.000 0.074 0.000) 0.074 2.019 ( 0.000 -1.705 0.000) 1.705 2.019 ( 0.000 1.705 0.000) 1.705 2.055 ( 0.000 -2.697 0.000) 2.697 2.055 ( 0.000 2.697 0.000) 2.697 2.056 ( 0.000 -3.554 0.000) 3.554 2.056 ( 0.000 3.554 0.000) 3.554 2.174 ( 0.000 -2.900 0.000) 2.900 2.174 ( 0.000 2.900 0.000) 2.900 2.253 ( 0.000 -0.129 0.000) 0.129 2.253 ( 0.000 0.129 0.000) 0.129 2.281 ( 0.000 -1.387 0.000) 1.387 2.281 ( 0.000 1.387 0.000) 1.387 2.324 ( 0.000 -0.270 0.000) 0.270 2.324 ( 0.000 0.270 0.000) 0.270 2.444 ( 0.000 -0.346 0.000) 0.346 2.444 ( 0.000 0.346 0.000) 0.346 2.460 ( 0.000 -2.496 0.000) 2.496 2.460 ( 0.000 2.496 0.000) 2.496 2.479 ( 0.000 -2.596 0.000) 2.596 2.479 ( 0.000 2.596 0.000) 2.596 2.505 ( 0.000 -0.363 0.000) 0.363 2.505 ( 0.000 0.363 0.000) 0.363 2.645 ( 0.000 -2.933 0.000) 2.933 2.645 ( 0.000 2.933 0.000) 2.933 2.660 ( 0.000 -5.018 0.000) 5.018 2.660 ( 0.000 5.018 0.000) 5.018 2.768 ( 0.000 -0.248 0.000) 0.248 2.768 ( 0.000 0.248 0.000) 0.248 2.820 ( 0.000 -2.069 0.000) 2.069 2.820 ( 0.000 2.069 0.000) 2.069 2.944 ( 0.000 -0.141 0.000) 0.141 2.944 ( 0.000 0.141 0.000) 0.141 2.945 ( 0.000 -1.636 0.000) 1.636 2.945 ( 0.000 1.636 0.000) 1.636 2.966 ( 0.000 -2.463 0.000) 2.463 2.966 ( 0.000 2.463 0.000) 2.463 3.011 ( 0.000 -0.971 0.000) 0.971 3.011 ( 0.000 0.971 0.000) 0.971 3.034 ( 0.000 -0.606 0.000) 0.606 3.034 ( 0.000 0.606 0.000) 0.606 3.121 ( 0.000 -1.866 0.000) 1.866 3.121 ( 0.000 1.866 0.000) 1.866 3.200 ( 0.000 -2.441 0.000) 2.441 3.200 ( 0.000 2.441 0.000) 2.441 3.223 ( 0.000 -1.585 0.000) 1.585 3.223 ( 0.000 1.585 0.000) 1.585 3.246 ( 0.000 -1.969 0.000) 1.969 3.246 ( 0.000 1.969 0.000) 1.969 3.344 ( 0.000 -1.208 0.000) 1.208 3.344 ( 0.000 1.208 0.000) 1.208 3.421 ( 0.000 -3.155 0.000) 3.155 3.421 ( 0.000 3.155 0.000) 3.155 3.463 ( 0.000 -1.080 0.000) 1.080 3.463 ( 0.000 1.080 0.000) 1.080 3.677 ( 0.000 -2.770 0.000) 2.770 3.677 ( 0.000 2.770 0.000) 2.770 3.760 ( 0.000 -1.606 0.000) 1.606 3.760 ( 0.000 1.606 0.000) 1.606 3.941 ( 0.000 -1.035 0.000) 1.035 3.941 ( 0.000 1.035 0.000) 1.035 3.995 ( 0.000 -0.890 0.000) 0.890 3.995 ( 0.000 0.890 0.000) 0.890 4.125 ( 0.000 -1.348 0.000) 1.348 4.125 ( 0.000 1.348 0.000) 1.348 4.281 ( 0.000 -1.581 0.000) 1.581 4.281 ( 0.000 1.581 0.000) 1.581 4.432 ( 0.000 -2.687 0.000) 2.687 4.432 ( 0.000 2.687 0.000) 2.687 4.526 ( 0.000 -1.529 0.000) 1.529 4.526 ( 0.000 1.529 0.000) 1.529 4.710 ( 0.000 -0.046 0.000) 0.046 4.710 ( 0.000 0.046 0.000) 0.046 4.712 ( 0.000 -0.004 0.000) 0.004 4.712 ( 0.000 0.004 0.000) 0.004 4.743 ( 0.000 -2.730 0.000) 2.730 4.743 ( 0.000 2.730 0.000) 2.730 4.746 ( 0.000 -1.326 0.000) 1.326 4.746 ( 0.000 1.326 0.000) 1.326 4.864 ( 0.000 -2.149 0.000) 2.149 4.864 ( 0.000 2.149 0.000) 2.149 4.865 ( 0.000 -2.387 0.000) 2.387 4.865 ( 0.000 2.387 0.000) 2.387 5.188 ( 0.000 -0.143 0.000) 0.143 5.188 ( 0.000 0.143 0.000) 0.143 5.204 ( 0.000 -4.273 0.000) 4.273 5.204 ( 0.000 4.273 0.000) 4.273 5.260 ( 0.000 -1.236 0.000) 1.236 5.260 ( 0.000 1.236 0.000) 1.236 5.307 ( 0.000 -0.483 0.000) 0.483 5.307 ( 0.000 0.483 0.000) 0.483 ======================= Grid point 8 (6/30) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 2.650 -10.270 0.000) 10.606 0.562 ( 2.650 10.270 0.000) 10.606 0.611 ( -1.604 -7.549 0.000) 7.718 0.611 ( -1.604 7.549 0.000) 7.718 0.636 ( 1.815 -11.114 0.000) 11.262 0.636 ( 1.815 11.114 0.000) 11.262 0.697 ( -3.682 -8.783 0.000) 9.523 0.697 ( -3.682 8.783 0.000) 9.523 0.965 ( 2.828 -3.799 0.000) 4.735 0.965 ( 2.828 3.799 0.000) 4.735 0.978 ( 2.141 -10.295 0.000) 10.515 0.978 ( 2.141 10.295 0.000) 10.515 1.061 ( 1.708 -6.655 0.000) 6.871 1.061 ( 1.708 6.655 0.000) 6.871 1.120 ( -3.906 -7.167 0.000) 8.162 1.120 ( -3.906 7.167 0.000) 8.162 1.233 ( -0.984 -2.827 0.000) 2.993 1.233 ( -0.984 2.827 0.000) 2.993 1.237 ( -1.260 -3.949 0.000) 4.145 1.237 ( -1.260 3.949 0.000) 4.145 1.392 ( 0.751 -1.155 0.000) 1.377 1.392 ( 0.751 1.155 0.000) 1.377 1.404 ( -0.641 -0.877 0.000) 1.086 1.404 ( -0.641 0.877 0.000) 1.086 1.634 ( 1.324 -2.235 0.000) 2.598 1.634 ( 1.324 2.235 0.000) 2.598 1.659 ( -1.493 -2.817 0.000) 3.188 1.659 ( -1.493 2.817 0.000) 3.188 1.704 ( 2.267 -0.896 0.000) 2.437 1.704 ( 2.267 0.896 0.000) 2.437 1.740 ( -1.467 -2.152 0.000) 2.604 1.740 ( -1.467 2.152 0.000) 2.604 1.843 ( 1.386 -1.445 0.000) 2.002 1.843 ( 1.386 1.445 0.000) 2.002 1.867 ( -1.182 -2.220 0.000) 2.514 1.867 ( -1.182 2.220 0.000) 2.514 1.925 ( -0.103 -1.240 0.000) 1.244 1.925 ( -0.103 1.240 0.000) 1.244 1.926 ( -0.304 -2.809 0.000) 2.825 1.926 ( -0.304 2.809 0.000) 2.825 2.009 ( -0.460 -0.772 0.000) 0.899 2.009 ( -0.460 0.772 0.000) 0.899 2.010 ( -0.603 -1.530 0.000) 1.644 2.010 ( -0.603 1.530 0.000) 1.644 2.058 ( 0.168 -3.335 0.000) 3.339 2.058 ( 0.168 3.335 0.000) 3.339 2.058 ( 0.176 -3.196 0.000) 3.201 2.058 ( 0.176 3.196 0.000) 3.201 2.194 ( 2.028 -2.141 0.000) 2.949 2.194 ( 2.028 2.141 0.000) 2.949 2.231 ( -2.060 -0.845 0.000) 2.227 2.231 ( -2.060 0.845 0.000) 2.227 2.298 ( 1.512 -1.016 0.000) 1.821 2.298 ( 1.512 1.016 0.000) 1.821 2.320 ( -0.776 -0.930 0.000) 1.211 2.320 ( -0.776 0.930 0.000) 1.211 2.433 ( 0.078 -2.329 0.000) 2.331 2.433 ( 0.078 2.329 0.000) 2.331 2.453 ( -1.359 -1.779 0.000) 2.239 2.453 ( -1.359 1.779 0.000) 2.239 2.487 ( 0.206 -2.585 0.000) 2.594 2.487 ( 0.206 2.585 0.000) 2.594 2.489 ( -0.599 -2.004 0.000) 2.092 2.489 ( -0.599 2.004 0.000) 2.092 2.671 ( 1.812 -3.757 0.000) 4.171 2.671 ( 1.812 3.757 0.000) 4.171 2.676 ( 1.111 -4.264 0.000) 4.406 2.676 ( 1.111 4.264 0.000) 4.406 2.771 ( 0.727 -0.910 0.000) 1.165 2.771 ( 0.727 0.910 0.000) 1.165 2.801 ( -2.130 -2.004 0.000) 2.925 2.801 ( -2.130 2.004 0.000) 2.925 2.926 ( -0.728 -2.804 0.000) 2.897 2.926 ( -0.728 2.804 0.000) 2.897 2.932 ( -0.986 -2.270 0.000) 2.475 2.932 ( -0.986 2.270 0.000) 2.475 2.985 ( 1.557 -2.320 0.000) 2.794 2.985 ( 1.557 2.320 0.000) 2.794 3.001 ( -0.112 -1.182 0.000) 1.187 3.001 ( -0.112 1.182 0.000) 1.187 3.085 ( 3.254 -1.481 0.000) 3.575 3.085 ( 3.254 1.481 0.000) 3.575 3.153 ( -4.350 -1.645 0.000) 4.651 3.153 ( -4.350 1.645 0.000) 4.651 3.155 ( 3.702 -1.957 0.000) 4.187 3.155 ( 3.702 1.957 0.000) 4.187 3.208 ( -1.991 -0.891 0.000) 2.181 3.208 ( -1.991 0.891 0.000) 2.181 3.263 ( 2.194 -3.019 0.000) 3.732 3.263 ( 2.194 3.019 0.000) 3.732 3.317 ( -3.235 -3.286 0.000) 4.612 3.317 ( -3.235 3.286 0.000) 4.612 3.427 ( 1.012 -2.857 0.000) 3.031 3.427 ( 1.012 2.857 0.000) 3.031 3.450 ( -1.332 -1.971 0.000) 2.379 3.450 ( -1.332 1.971 0.000) 2.379 3.703 ( 2.655 -2.431 0.000) 3.600 3.703 ( 2.655 2.431 0.000) 3.600 3.747 ( -1.874 -2.402 0.000) 3.046 3.747 ( -1.874 2.402 0.000) 3.046 3.939 ( 0.881 -2.488 0.000) 2.640 3.939 ( 0.881 2.488 0.000) 2.640 3.973 ( -2.296 -1.194 0.000) 2.588 3.973 ( -2.296 1.194 0.000) 2.588 4.173 ( 4.451 -1.535 0.000) 4.708 4.173 ( 4.451 1.535 0.000) 4.708 4.246 ( -3.603 -1.866 0.000) 4.057 4.246 ( -3.603 1.866 0.000) 4.057 4.458 ( 2.493 -2.510 0.000) 3.538 4.458 ( 2.493 2.510 0.000) 3.538 4.503 ( -2.378 -1.846 0.000) 3.011 4.503 ( -2.378 1.846 0.000) 3.011 4.712 ( 0.076 -0.148 0.000) 0.167 4.712 ( 0.076 0.148 0.000) 0.167 4.712 ( 0.017 -0.144 0.000) 0.145 4.712 ( 0.017 0.144 0.000) 0.145 4.742 ( -0.010 -2.438 0.000) 2.438 4.742 ( -0.010 2.438 0.000) 2.438 4.744 ( -0.201 -1.783 0.000) 1.795 4.744 ( -0.201 1.783 0.000) 1.795 4.867 ( 0.158 -2.546 0.000) 2.551 4.867 ( 0.158 2.546 0.000) 2.551 4.867 ( 0.153 -2.523 0.000) 2.528 4.867 ( 0.153 2.523 0.000) 2.528 5.193 ( 0.504 -1.719 0.000) 1.792 5.193 ( 0.504 1.719 0.000) 1.792 5.201 ( -0.369 -3.551 0.000) 3.570 5.201 ( -0.369 3.551 0.000) 3.570 5.274 ( 1.375 -1.434 0.000) 1.987 5.274 ( 1.375 1.434 0.000) 1.987 5.297 ( -1.130 -1.043 0.000) 1.538 5.297 ( -1.130 1.043 0.000) 1.538 ======================= Grid point 15 (7/30) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.227 ( 0.000 0.000 12.118) 12.118 0.299 ( 0.000 0.000 15.194) 15.194 0.483 ( 0.000 0.000 23.970) 23.970 0.573 ( 0.000 0.000 6.202) 6.202 0.610 ( 0.000 0.000 13.340) 13.340 0.738 ( 0.000 0.000 -1.892) 1.892 0.909 ( 0.000 0.000 2.646) 2.646 0.922 ( 0.000 0.000 2.776) 2.776 0.923 ( 0.000 0.000 2.920) 2.920 0.958 ( 0.000 0.000 2.998) 2.998 0.980 ( 0.000 0.000 6.444) 6.444 1.070 ( 0.000 0.000 2.935) 2.935 1.104 ( 0.000 0.000 5.343) 5.343 1.125 ( 0.000 0.000 -1.033) 1.033 1.154 ( 0.000 0.000 2.001) 2.001 1.179 ( 0.000 0.000 -0.250) 0.250 1.193 ( 0.000 0.000 -0.241) 0.241 1.220 ( 0.000 0.000 0.237) 0.237 1.272 ( 0.000 0.000 0.566) 0.566 1.285 ( 0.000 0.000 -1.564) 1.564 1.355 ( 0.000 0.000 0.451) 0.451 1.387 ( 0.000 0.000 -2.319) 2.319 1.456 ( 0.000 0.000 -1.664) 1.664 1.537 ( 0.000 0.000 -1.714) 1.714 1.559 ( 0.000 0.000 -0.399) 0.399 1.573 ( 0.000 0.000 1.614) 1.614 1.611 ( 0.000 0.000 -0.760) 0.760 1.627 ( 0.000 0.000 -1.338) 1.338 1.631 ( 0.000 0.000 -2.143) 2.143 1.652 ( 0.000 0.000 -2.102) 2.102 1.670 ( 0.000 0.000 1.362) 1.362 1.676 ( 0.000 0.000 -1.168) 1.168 1.693 ( 0.000 0.000 0.885) 0.885 1.697 ( 0.000 0.000 1.282) 1.282 1.801 ( 0.000 0.000 -2.789) 2.789 1.825 ( 0.000 0.000 0.896) 0.896 1.907 ( 0.000 0.000 2.469) 2.469 1.930 ( 0.000 0.000 0.880) 0.880 1.971 ( 0.000 0.000 0.182) 0.182 2.029 ( 0.000 0.000 -2.117) 2.117 2.042 ( 0.000 0.000 -2.419) 2.419 2.048 ( 0.000 0.000 -0.756) 0.756 2.076 ( 0.000 0.000 -0.732) 0.732 2.082 ( 0.000 0.000 0.820) 0.820 2.099 ( 0.000 0.000 -0.650) 0.650 2.115 ( 0.000 0.000 -1.524) 1.524 2.119 ( 0.000 0.000 -0.612) 0.612 2.155 ( 0.000 0.000 0.398) 0.398 2.169 ( 0.000 0.000 0.229) 0.229 2.218 ( 0.000 0.000 2.146) 2.146 2.228 ( 0.000 0.000 1.560) 1.560 2.229 ( 0.000 0.000 -1.678) 1.678 2.248 ( 0.000 0.000 0.909) 0.909 2.268 ( 0.000 0.000 -0.998) 0.998 2.324 ( 0.000 0.000 -3.945) 3.945 2.372 ( 0.000 0.000 -2.659) 2.659 2.373 ( 0.000 0.000 1.709) 1.709 2.382 ( 0.000 0.000 -1.242) 1.242 2.470 ( 0.000 0.000 -2.273) 2.273 2.488 ( 0.000 0.000 3.302) 3.302 2.498 ( 0.000 0.000 -0.730) 0.730 2.532 ( 0.000 0.000 6.655) 6.655 2.566 ( 0.000 0.000 4.078) 4.078 2.586 ( 0.000 0.000 0.219) 0.219 2.614 ( 0.000 0.000 -0.484) 0.484 2.645 ( 0.000 0.000 0.967) 0.967 2.653 ( 0.000 0.000 -5.788) 5.788 2.657 ( 0.000 0.000 1.285) 1.285 2.746 ( 0.000 0.000 1.472) 1.472 2.748 ( 0.000 0.000 -1.220) 1.220 2.814 ( 0.000 0.000 -0.172) 0.172 2.816 ( 0.000 0.000 -2.824) 2.824 2.832 ( 0.000 0.000 2.609) 2.609 2.870 ( 0.000 0.000 3.448) 3.448 2.947 ( 0.000 0.000 1.304) 1.304 2.962 ( 0.000 0.000 -0.530) 0.530 2.974 ( 0.000 0.000 -1.752) 1.752 2.977 ( 0.000 0.000 -1.044) 1.044 2.998 ( 0.000 0.000 0.435) 0.435 3.048 ( 0.000 0.000 1.210) 1.210 3.070 ( 0.000 0.000 -2.266) 2.266 3.077 ( 0.000 0.000 -1.071) 1.071 3.081 ( 0.000 0.000 -1.580) 1.580 3.090 ( 0.000 0.000 -1.983) 1.983 3.100 ( 0.000 0.000 0.677) 0.677 3.143 ( 0.000 0.000 -0.825) 0.825 3.164 ( 0.000 0.000 2.707) 2.707 3.206 ( 0.000 0.000 -4.775) 4.775 3.228 ( 0.000 0.000 0.425) 0.425 3.272 ( 0.000 0.000 0.549) 0.549 3.272 ( 0.000 0.000 0.750) 0.750 3.381 ( 0.000 0.000 -1.773) 1.773 3.445 ( 0.000 0.000 2.423) 2.423 3.466 ( 0.000 0.000 0.772) 0.772 3.506 ( 0.000 0.000 -0.058) 0.058 3.542 ( 0.000 0.000 -1.023) 1.023 3.550 ( 0.000 0.000 1.933) 1.933 3.666 ( 0.000 0.000 0.421) 0.421 3.715 ( 0.000 0.000 0.198) 0.198 3.808 ( 0.000 0.000 0.677) 0.677 3.895 ( 0.000 0.000 0.691) 0.691 4.020 ( 0.000 0.000 -0.999) 0.999 4.027 ( 0.000 0.000 0.570) 0.570 4.069 ( 0.000 0.000 1.059) 1.059 4.085 ( 0.000 0.000 1.366) 1.366 4.155 ( 0.000 0.000 0.064) 0.064 4.199 ( 0.000 0.000 -0.589) 0.589 4.316 ( 0.000 0.000 -1.802) 1.802 4.335 ( 0.000 0.000 -1.365) 1.365 4.369 ( 0.000 0.000 -1.313) 1.313 4.504 ( 0.000 0.000 0.658) 0.658 4.571 ( 0.000 0.000 -0.204) 0.204 4.637 ( 0.000 0.000 -1.252) 1.252 4.668 ( 0.000 0.000 -1.631) 1.631 4.707 ( 0.000 0.000 -0.222) 0.222 4.708 ( 0.000 0.000 0.062) 0.062 4.723 ( 0.000 0.000 0.266) 0.266 4.760 ( 0.000 0.000 -1.131) 1.131 4.785 ( 0.000 0.000 -2.129) 2.129 4.794 ( 0.000 0.000 -0.950) 0.950 4.828 ( 0.000 0.000 1.907) 1.907 4.923 ( 0.000 0.000 0.411) 0.411 4.925 ( 0.000 0.000 0.648) 0.648 5.034 ( 0.000 0.000 2.039) 2.039 5.096 ( 0.000 0.000 -0.182) 0.182 5.143 ( 0.000 0.000 0.625) 0.625 5.192 ( 0.000 0.000 -0.013) 0.013 5.219 ( 0.000 0.000 -0.259) 0.259 5.271 ( 0.000 0.000 -1.537) 1.537 5.284 ( 0.000 0.000 -0.596) 0.596 5.313 ( 0.000 0.000 -1.608) 1.608 5.338 ( 0.000 0.000 -1.570) 1.570 ======================= Grid point 16 (8/30) ======================= q-point: ( 0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 10.502 0.000 8.624) 13.589 0.374 ( 7.494 0.000 11.683) 13.880 0.508 ( -6.921 0.000 7.683) 10.341 0.518 ( -8.227 0.000 9.821) 12.812 0.570 ( 8.670 0.000 18.290) 20.241 0.718 ( -5.632 0.000 6.393) 8.520 0.908 ( -0.032 0.000 2.531) 2.532 0.914 ( -0.695 0.000 2.706) 2.794 0.916 ( 1.055 0.000 3.626) 3.776 0.955 ( -2.430 0.000 4.235) 4.882 0.975 ( 2.211 0.000 2.940) 3.678 1.030 ( -3.699 0.000 2.809) 4.644 1.128 ( 1.875 0.000 3.839) 4.273 1.149 ( 2.763 0.000 -0.734) 2.859 1.150 ( -0.603 0.000 2.406) 2.481 1.195 ( -1.470 0.000 -0.674) 1.617 1.210 ( 1.843 0.000 -0.335) 1.874 1.234 ( 2.916 0.000 0.539) 2.965 1.252 ( -2.828 0.000 -0.664) 2.905 1.272 ( -0.669 0.000 0.267) 0.721 1.360 ( 0.878 0.000 -0.343) 0.942 1.380 ( -0.986 0.000 -1.544) 1.832 1.462 ( 1.252 0.000 -0.882) 1.532 1.504 ( -3.078 0.000 -0.443) 3.110 1.561 ( 0.804 0.000 -0.470) 0.931 1.575 ( -0.497 0.000 -0.110) 0.509 1.624 ( 0.951 0.000 -0.904) 1.312 1.631 ( 0.001 0.000 -1.210) 1.210 1.640 ( 0.956 0.000 -1.800) 2.038 1.650 ( -0.324 0.000 -2.142) 2.167 1.663 ( -0.126 0.000 1.085) 1.092 1.678 ( -1.382 0.000 0.373) 1.431 1.682 ( 0.712 0.000 -0.538) 0.892 1.693 ( -0.275 0.000 0.475) 0.549 1.813 ( 1.406 0.000 -0.414) 1.466 1.836 ( -0.460 0.000 -0.419) 0.622 1.910 ( 0.811 0.000 0.719) 1.084 1.930 ( -0.960 0.000 0.765) 1.228 1.976 ( 1.703 0.000 -0.010) 1.703 2.012 ( -2.035 0.000 0.294) 2.056 2.052 ( 1.149 0.000 -2.983) 3.196 2.056 ( 1.006 0.000 -0.269) 1.041 2.077 ( -0.810 0.000 -0.723) 1.086 2.079 ( -2.363 0.000 -1.272) 2.683 2.098 ( 0.406 0.000 -0.276) 0.491 2.109 ( -0.532 0.000 -2.618) 2.672 2.115 ( 2.956 0.000 0.978) 3.113 2.164 ( -2.073 0.000 1.174) 2.383 2.173 ( 1.528 0.000 1.316) 2.016 2.201 ( -1.575 0.000 2.006) 2.550 2.213 ( 0.571 0.000 0.539) 0.786 2.230 ( -0.546 0.000 0.008) 0.546 2.252 ( 0.096 0.000 -0.679) 0.686 2.260 ( -0.587 0.000 0.064) 0.590 2.316 ( 1.058 0.000 -1.250) 1.637 2.348 ( -0.317 0.000 0.742) 0.806 2.360 ( -2.989 0.000 -0.478) 3.027 2.368 ( -1.712 0.000 1.633) 2.366 2.475 ( 1.504 0.000 -1.354) 2.024 2.491 ( 3.000 0.000 -1.676) 3.437 2.510 ( -1.907 0.000 0.227) 1.920 2.551 ( 2.147 0.000 4.120) 4.646 2.560 ( -3.903 0.000 -1.883) 4.334 2.574 ( -0.259 0.000 2.714) 2.726 2.599 ( -0.671 0.000 -0.967) 1.177 2.624 ( -2.486 0.000 1.721) 3.024 2.627 ( 5.460 0.000 1.644) 5.703 2.708 ( -1.035 0.000 0.300) 1.078 2.757 ( 1.474 0.000 1.242) 1.927 2.774 ( 0.913 0.000 -1.341) 1.623 2.786 ( 1.123 0.000 0.482) 1.222 2.811 ( -0.245 0.000 1.729) 1.747 2.827 ( -0.641 0.000 -2.092) 2.188 2.851 ( -3.438 0.000 3.097) 4.627 2.943 ( 0.522 0.000 0.138) 0.540 2.964 ( -1.244 0.000 -0.147) 1.252 2.968 ( 0.322 0.000 -0.819) 0.880 2.974 ( -0.181 0.000 -1.135) 1.149 3.044 ( 2.723 0.000 -2.454) 3.666 3.055 ( 1.407 0.000 -1.473) 2.037 3.072 ( -0.190 0.000 -1.458) 1.471 3.077 ( -0.097 0.000 -2.762) 2.764 3.083 ( -1.396 0.000 -1.705) 2.204 3.096 ( -1.733 0.000 -2.797) 3.290 3.116 ( 2.586 0.000 2.695) 3.735 3.119 ( 2.114 0.000 0.192) 2.122 3.152 ( -1.421 0.000 2.973) 3.295 3.181 ( -3.968 0.000 -0.791) 4.047 3.230 ( 0.561 0.000 0.798) 0.975 3.248 ( -1.454 0.000 2.153) 2.598 3.302 ( 4.242 0.000 -1.582) 4.527 3.366 ( -2.660 0.000 -2.461) 3.624 3.451 ( 0.603 0.000 0.523) 0.798 3.458 ( -0.157 0.000 1.452) 1.460 3.545 ( 1.185 0.000 -2.086) 2.399 3.554 ( 0.514 0.000 -1.870) 1.939 3.585 ( 3.664 0.000 1.430) 3.934 3.656 ( -3.908 0.000 0.295) 3.919 3.708 ( 3.425 0.000 1.342) 3.679 3.787 ( -4.488 0.000 0.811) 4.561 3.917 ( 4.275 0.000 0.177) 4.278 3.994 ( -3.610 0.000 -0.483) 3.642 4.049 ( 0.921 0.000 0.372) 0.993 4.070 ( -1.596 0.000 1.276) 2.043 4.103 ( 3.427 0.000 0.221) 3.434 4.163 ( -3.322 0.000 -0.411) 3.348 4.214 ( 5.877 0.000 -1.126) 5.984 4.302 ( -3.796 0.000 -1.387) 4.041 4.339 ( 1.786 0.000 -1.615) 2.408 4.362 ( -0.867 0.000 -1.401) 1.648 4.531 ( 2.171 0.000 -0.093) 2.173 4.561 ( -1.202 0.000 -0.049) 1.203 4.644 ( 0.707 0.000 -1.303) 1.483 4.659 ( -0.906 0.000 -1.472) 1.729 4.707 ( 0.116 0.000 -0.178) 0.213 4.709 ( -0.049 0.000 0.001) 0.049 4.729 ( 1.015 0.000 0.714) 1.241 4.766 ( -3.199 0.000 0.816) 3.301 4.768 ( 0.820 0.000 -1.434) 1.652 4.781 ( -0.527 0.000 -1.913) 1.984 4.826 ( -0.139 0.000 2.037) 2.042 4.833 ( -1.848 0.000 3.337) 3.815 4.986 ( 2.344 0.000 0.332) 2.368 5.027 ( -3.110 0.000 1.866) 3.627 5.052 ( 2.047 0.000 1.727) 2.678 5.099 ( -3.269 0.000 1.061) 3.437 5.232 ( 2.798 0.000 -0.260) 2.810 5.235 ( 1.836 0.000 -0.503) 1.904 5.271 ( -1.600 0.000 -0.510) 1.679 5.274 ( -2.453 0.000 -0.861) 2.599 5.331 ( 2.222 0.000 -3.395) 4.057 5.350 ( -0.074 0.000 -2.456) 2.457 ======================= Grid point 18 (9/30) ======================= q-point: ( 0.00 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( 0.000 10.034 7.441) 12.492 0.381 ( 0.000 9.701 8.443) 12.861 0.599 ( 0.000 2.796 5.750) 6.394 0.685 ( 0.000 5.365 10.233) 11.554 0.699 ( 0.000 13.461 16.085) 20.975 0.716 ( 0.000 -2.077 -0.080) 2.079 0.824 ( 0.000 -6.962 3.345) 7.723 0.860 ( 0.000 -6.417 3.708) 7.412 0.922 ( 0.000 0.895 3.559) 3.670 0.962 ( 0.000 -0.913 6.259) 6.325 0.977 ( 0.000 2.005 3.304) 3.865 1.023 ( 0.000 -3.704 1.545) 4.014 1.056 ( 0.000 -3.595 -1.314) 3.827 1.130 ( 0.000 -3.202 0.630) 3.264 1.166 ( 0.000 3.860 2.148) 4.418 1.186 ( 0.000 -0.616 -1.400) 1.530 1.226 ( 0.000 -2.335 2.071) 3.121 1.231 ( 0.000 3.498 0.689) 3.565 1.283 ( 0.000 0.722 -0.601) 0.939 1.293 ( 0.000 0.613 0.594) 0.853 1.362 ( 0.000 1.394 -0.201) 1.409 1.377 ( 0.000 -0.853 -1.200) 1.472 1.413 ( 0.000 -2.167 -0.214) 2.178 1.468 ( 0.000 -5.277 -0.861) 5.347 1.595 ( 0.000 2.834 0.666) 2.911 1.614 ( 0.000 2.382 1.081) 2.616 1.618 ( 0.000 2.217 -0.575) 2.290 1.637 ( 0.000 0.526 -1.745) 1.823 1.659 ( 0.000 0.776 -2.058) 2.200 1.667 ( 0.000 1.004 0.293) 1.046 1.678 ( 0.000 3.321 -0.084) 3.322 1.697 ( 0.000 3.755 -2.818) 4.695 1.789 ( 0.000 5.277 -0.400) 5.292 1.822 ( 0.000 1.839 -1.775) 2.556 1.823 ( 0.000 0.224 0.275) 0.355 1.908 ( 0.000 5.880 -3.242) 6.715 1.920 ( 0.000 1.330 0.720) 1.512 1.931 ( 0.000 -0.596 1.342) 1.468 1.948 ( 0.000 -1.712 -0.193) 1.723 1.962 ( 0.000 -3.211 -2.043) 3.806 1.979 ( 0.000 -4.732 -1.798) 5.062 2.008 ( 0.000 -1.050 -1.384) 1.737 2.043 ( 0.000 -1.835 -0.060) 1.836 2.049 ( 0.000 -2.121 -1.795) 2.779 2.056 ( 0.000 -4.440 1.459) 4.673 2.086 ( 0.000 -3.121 1.130) 3.319 2.112 ( 0.000 -0.778 0.829) 1.137 2.152 ( 0.000 -0.735 1.700) 1.852 2.161 ( 0.000 -1.117 0.808) 1.378 2.212 ( 0.000 -0.066 -0.051) 0.083 2.231 ( 0.000 -1.142 -1.139) 1.612 2.252 ( 0.000 0.752 -1.291) 1.495 2.272 ( 0.000 -2.016 1.471) 2.496 2.277 ( 0.000 -1.526 -2.787) 3.177 2.301 ( 0.000 4.329 -0.184) 4.333 2.312 ( 0.000 1.793 0.231) 1.808 2.368 ( 0.000 0.924 0.203) 0.947 2.404 ( 0.000 -0.968 -4.572) 4.674 2.452 ( 0.000 -2.878 1.979) 3.493 2.456 ( 0.000 0.516 0.395) 0.650 2.523 ( 0.000 0.157 -0.286) 0.327 2.524 ( 0.000 -0.341 5.356) 5.367 2.570 ( 0.000 2.218 -0.723) 2.333 2.589 ( 0.000 -1.016 2.962) 3.131 2.598 ( 0.000 -2.530 3.230) 4.103 2.623 ( 0.000 1.272 1.472) 1.945 2.691 ( 0.000 3.807 -2.762) 4.703 2.713 ( 0.000 -2.249 -0.686) 2.352 2.749 ( 0.000 -1.062 1.239) 1.632 2.754 ( 0.000 -2.468 -0.930) 2.637 2.760 ( 0.000 3.577 0.328) 3.592 2.781 ( 0.000 -0.883 -1.846) 2.046 2.859 ( 0.000 0.524 -1.218) 1.326 2.910 ( 0.000 1.638 -0.216) 1.652 2.926 ( 0.000 0.422 -2.964) 2.994 2.944 ( 0.000 1.173 0.721) 1.377 2.972 ( 0.000 0.201 0.482) 0.522 3.004 ( 0.000 -1.222 -0.487) 1.316 3.014 ( 0.000 -2.465 -1.563) 2.918 3.029 ( 0.000 1.293 2.735) 3.025 3.063 ( 0.000 -2.075 -2.172) 3.004 3.079 ( 0.000 0.620 -1.524) 1.645 3.080 ( 0.000 -0.836 -0.593) 1.025 3.120 ( 0.000 2.169 -1.070) 2.418 3.136 ( 0.000 3.010 0.942) 3.154 3.184 ( 0.000 3.588 -0.062) 3.588 3.198 ( 0.000 0.418 -0.739) 0.849 3.221 ( 0.000 0.555 -0.502) 0.748 3.232 ( 0.000 0.750 -0.460) 0.880 3.257 ( 0.000 -1.352 0.308) 1.387 3.333 ( 0.000 3.159 -0.574) 3.211 3.367 ( 0.000 -1.237 -1.393) 1.863 3.417 ( 0.000 -1.958 3.125) 3.688 3.453 ( 0.000 -0.595 -0.545) 0.807 3.475 ( 0.000 -2.367 -0.907) 2.535 3.504 ( 0.000 -2.140 0.561) 2.212 3.610 ( 0.000 3.822 1.199) 4.006 3.688 ( 0.000 1.405 0.231) 1.424 3.733 ( 0.000 1.419 0.431) 1.483 3.796 ( 0.000 -1.160 0.638) 1.323 3.923 ( 0.000 1.076 -0.252) 1.105 3.988 ( 0.000 -2.396 1.010) 2.601 4.017 ( 0.000 -0.614 -0.604) 0.862 4.036 ( 0.000 -2.916 1.726) 3.388 4.097 ( 0.000 1.653 0.524) 1.734 4.146 ( 0.000 -0.683 -0.020) 0.683 4.234 ( 0.000 2.208 -0.543) 2.273 4.298 ( 0.000 -0.912 -0.776) 1.197 4.368 ( 0.000 2.245 -1.908) 2.946 4.441 ( 0.000 2.378 -4.071) 4.714 4.499 ( 0.000 -0.249 -0.430) 0.497 4.526 ( 0.000 -2.798 -1.181) 3.037 4.669 ( 0.000 2.524 -0.989) 2.710 4.696 ( 0.000 1.533 -1.257) 1.982 4.708 ( 0.000 0.340 -0.338) 0.480 4.710 ( 0.000 0.145 0.061) 0.157 4.723 ( 0.000 0.089 0.338) 0.349 4.753 ( 0.000 -0.630 -1.211) 1.365 4.763 ( 0.000 -2.053 -0.909) 2.245 4.794 ( 0.000 -1.734 -0.068) 1.736 4.842 ( 0.000 1.276 1.758) 2.173 4.848 ( 0.000 -1.629 3.822) 4.154 4.910 ( 0.000 -1.341 0.781) 1.552 4.941 ( 0.000 -3.831 2.087) 4.363 5.112 ( 0.000 4.089 0.884) 4.184 5.188 ( 0.000 0.884 0.178) 0.901 5.191 ( 0.000 -0.166 -0.019) 0.167 5.228 ( 0.000 0.834 -0.600) 1.028 5.258 ( 0.000 -1.335 -1.289) 1.855 5.275 ( 0.000 -0.956 -0.564) 1.110 5.295 ( 0.000 -0.548 -1.237) 1.353 5.316 ( 0.000 -1.601 -1.427) 2.145 ======================= Grid point 19 (10/30) ======================= q-point: ( 0.33 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 6.176 6.211 7.925) 11.812 0.454 ( 7.160 8.674 6.082) 12.787 0.539 ( -5.882 3.659 6.929) 9.798 0.592 ( -7.349 5.885 6.608) 11.502 0.734 ( 2.963 8.095 11.907) 14.700 0.753 ( 1.109 -0.276 4.907) 5.038 0.832 ( 1.584 -3.681 3.802) 5.524 0.869 ( -0.795 -3.491 4.393) 5.667 0.935 ( 0.986 0.244 4.887) 4.992 0.961 ( 0.030 -1.897 6.558) 6.827 0.970 ( -0.561 3.138 2.695) 4.175 0.993 ( -2.327 -1.164 0.864) 2.742 1.073 ( 1.946 -4.350 -0.719) 4.820 1.111 ( -2.047 -3.839 0.280) 4.360 1.156 ( 0.683 1.612 1.909) 2.591 1.187 ( -1.852 0.834 0.925) 2.233 1.227 ( 0.413 -2.129 0.893) 2.345 1.231 ( 0.049 1.169 0.662) 1.345 1.271 ( -0.023 0.645 -0.736) 0.979 1.286 ( -0.906 0.511 -0.024) 1.040 1.368 ( 0.686 0.972 -0.370) 1.246 1.378 ( -0.211 -0.179 -0.802) 0.848 1.429 ( 1.591 -2.844 -0.308) 3.273 1.456 ( -1.313 -4.525 -0.689) 4.762 1.587 ( -0.117 2.711 1.102) 2.929 1.598 ( -1.261 2.953 1.484) 3.538 1.624 ( 0.663 1.315 -1.464) 2.076 1.637 ( -0.521 1.199 -1.620) 2.081 1.674 ( 0.538 2.525 -0.132) 2.585 1.678 ( 0.131 2.847 0.013) 2.850 1.680 ( 1.628 1.100 -1.582) 2.523 1.698 ( -0.233 2.627 -2.439) 3.592 1.783 ( -0.385 4.619 -0.444) 4.656 1.789 ( -1.327 3.477 -0.791) 3.805 1.855 ( 1.693 1.122 -0.461) 2.083 1.885 ( -1.831 4.047 -0.927) 4.538 1.920 ( -0.062 1.560 -1.184) 1.959 1.925 ( -0.640 -0.500 -0.177) 0.832 1.956 ( 0.833 -3.136 -0.506) 3.284 1.965 ( -0.121 -3.640 -1.218) 3.841 1.990 ( 1.620 -2.538 -1.317) 3.286 2.017 ( 0.258 -0.828 -0.329) 0.927 2.026 ( -1.366 -2.855 -0.459) 3.198 2.037 ( -1.209 -3.456 0.514) 3.697 2.064 ( 1.124 -2.743 -0.691) 3.044 2.082 ( -0.737 -3.380 0.554) 3.504 2.120 ( 0.467 -1.020 1.007) 1.508 2.129 ( -0.918 -1.190 0.821) 1.713 2.192 ( 1.773 -0.371 1.066) 2.102 2.210 ( -0.363 0.228 0.110) 0.443 2.239 ( 0.066 -0.713 -1.155) 1.359 2.241 ( -0.760 -0.198 -1.410) 1.614 2.262 ( 0.542 -0.755 -0.109) 0.936 2.286 ( 1.100 0.740 0.331) 1.367 2.297 ( -1.235 2.736 0.605) 3.062 2.311 ( -0.529 2.659 0.650) 2.788 2.377 ( 0.908 0.401 -1.077) 1.465 2.388 ( -1.265 1.040 0.488) 1.709 2.444 ( 0.844 -2.229 -2.363) 3.356 2.473 ( -2.896 -0.060 0.122) 2.899 2.488 ( 1.551 -2.765 1.201) 3.390 2.521 ( -1.219 -0.978 2.375) 2.843 2.575 ( 0.728 -0.243 0.721) 1.053 2.588 ( -0.809 -1.602 3.201) 3.669 2.617 ( 1.705 1.140 0.073) 2.052 2.644 ( 1.715 1.661 3.399) 4.153 2.672 ( -1.060 3.347 -3.007) 4.622 2.705 ( -2.299 -1.177 -1.092) 2.804 2.739 ( 0.724 1.422 -0.060) 1.597 2.757 ( 2.485 -2.163 -0.770) 3.383 2.765 ( -0.581 -0.441 0.310) 0.793 2.800 ( -1.540 -0.954 -0.431) 1.862 2.873 ( 1.230 1.510 0.412) 1.991 2.891 ( 0.651 2.375 0.450) 2.503 2.915 ( -0.418 -0.889 -2.450) 2.639 2.943 ( -2.135 1.825 0.813) 2.924 2.973 ( 0.854 -0.716 -0.684) 1.307 2.993 ( -0.112 0.715 -0.141) 0.737 3.011 ( 0.665 -2.040 -2.063) 2.976 3.038 ( -1.981 -1.213 -1.519) 2.776 3.078 ( -0.010 0.823 -1.216) 1.468 3.082 ( -0.277 1.741 -0.674) 1.887 3.093 ( 3.452 -0.194 0.200) 3.464 3.138 ( 3.253 1.097 0.264) 3.444 3.155 ( 0.352 2.952 -0.392) 2.999 3.173 ( -1.144 2.690 -1.548) 3.308 3.187 ( -1.313 1.253 0.988) 2.067 3.212 ( 0.580 0.713 0.547) 1.069 3.225 ( -0.734 0.202 1.447) 1.634 3.253 ( -3.918 1.255 0.773) 4.185 3.299 ( 1.712 0.162 -0.848) 1.917 3.349 ( -2.272 -1.188 -1.854) 3.164 3.422 ( 0.524 -1.866 1.295) 2.331 3.434 ( -0.911 -1.110 -0.114) 1.440 3.498 ( 1.055 -3.230 -0.901) 3.515 3.508 ( -0.022 -3.200 -0.019) 3.200 3.638 ( 3.004 3.815 1.025) 4.963 3.692 ( -2.510 2.824 0.332) 3.793 3.722 ( 2.543 0.812 0.997) 2.849 3.785 ( -3.381 -0.653 0.628) 3.500 3.918 ( 2.645 0.448 0.538) 2.736 3.982 ( -3.340 -1.142 -0.012) 3.530 4.012 ( 0.777 -2.759 0.608) 2.930 4.028 ( -0.992 -2.888 1.310) 3.323 4.134 ( 3.549 2.043 -0.058) 4.095 4.186 ( 0.883 0.695 -0.838) 1.402 4.207 ( 0.633 0.542 -0.043) 0.835 4.273 ( -3.251 -1.499 -0.726) 3.652 4.385 ( 1.946 2.973 -1.965) 4.060 4.421 ( -1.984 3.345 -2.877) 4.838 4.508 ( 0.993 -1.924 -0.487) 2.219 4.523 ( -0.528 -2.432 -0.998) 2.681 4.676 ( 0.679 2.376 -1.033) 2.678 4.689 ( -0.754 1.984 -1.165) 2.421 4.708 ( 0.176 0.144 -0.187) 0.294 4.712 ( -0.085 0.279 -0.007) 0.292 4.725 ( 0.630 -0.326 0.641) 0.956 4.749 ( -1.860 -1.463 1.168) 2.639 4.759 ( 0.559 -0.903 -1.380) 1.741 4.770 ( -1.027 -1.212 -1.128) 1.949 4.838 ( -0.096 1.100 2.030) 2.311 4.840 ( -0.191 1.345 1.788) 2.245 4.934 ( 1.145 -3.010 1.041) 3.385 4.944 ( -0.016 -3.814 1.618) 4.143 5.122 ( 1.294 3.959 0.660) 4.217 5.154 ( -2.361 2.668 0.466) 3.593 5.221 ( 2.174 -1.028 -0.211) 2.414 5.239 ( 1.111 0.136 -0.955) 1.472 5.256 ( -0.899 -1.122 -0.220) 1.454 5.275 ( -1.789 0.125 -1.028) 2.067 5.296 ( 1.959 -1.987 -1.808) 3.325 5.317 ( -0.430 -2.160 -1.681) 2.770 ======================= Grid point 21 (11/30) ======================= q-point: ( 0.00 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 0.000 -4.026 3.160) 5.118 0.558 ( 0.000 4.026 3.160) 5.118 0.649 ( 0.000 -0.269 4.078) 4.087 0.649 ( 0.000 0.269 4.078) 4.087 0.675 ( 0.000 -1.787 4.253) 4.613 0.675 ( 0.000 1.787 4.253) 4.613 0.844 ( 0.000 -6.307 8.460) 10.552 0.844 ( 0.000 6.307 8.460) 10.552 0.954 ( 0.000 -3.515 2.702) 4.434 0.954 ( 0.000 3.515 2.702) 4.434 1.002 ( 0.000 -3.669 2.823) 4.629 1.002 ( 0.000 3.669 2.823) 4.629 1.056 ( 0.000 -8.479 3.067) 9.016 1.056 ( 0.000 8.479 3.067) 9.016 1.148 ( 0.000 -1.553 0.279) 1.578 1.148 ( 0.000 1.553 0.279) 1.578 1.248 ( 0.000 -2.329 0.176) 2.335 1.248 ( 0.000 2.329 0.176) 2.335 1.292 ( 0.000 -0.141 2.474) 2.478 1.292 ( 0.000 0.141 2.474) 2.478 1.378 ( 0.000 -1.800 -0.518) 1.873 1.378 ( 0.000 1.800 -0.518) 1.873 1.396 ( 0.000 -0.831 -1.363) 1.596 1.396 ( 0.000 0.831 -1.363) 1.596 1.636 ( 0.000 -0.209 1.095) 1.115 1.636 ( 0.000 0.209 1.095) 1.115 1.658 ( 0.000 -0.478 -2.275) 2.325 1.658 ( 0.000 0.478 -2.275) 2.325 1.682 ( 0.000 -0.206 0.201) 0.288 1.682 ( 0.000 0.206 0.201) 0.288 1.720 ( 0.000 -2.237 -2.155) 3.106 1.720 ( 0.000 2.237 -2.155) 3.106 1.832 ( 0.000 -0.280 -0.069) 0.288 1.832 ( 0.000 0.280 -0.069) 0.288 1.886 ( 0.000 -2.555 0.932) 2.720 1.886 ( 0.000 2.555 0.932) 2.720 1.912 ( 0.000 -0.442 -1.285) 1.359 1.912 ( 0.000 0.442 -1.285) 1.359 1.938 ( 0.000 -2.090 -0.236) 2.103 1.938 ( 0.000 2.090 -0.236) 2.103 1.992 ( 0.000 -0.631 -1.366) 1.504 1.992 ( 0.000 0.631 -1.366) 1.504 2.021 ( 0.000 -2.462 0.105) 2.464 2.021 ( 0.000 2.462 0.105) 2.464 2.038 ( 0.000 -4.032 -1.536) 4.314 2.038 ( 0.000 4.032 -1.536) 4.314 2.073 ( 0.000 -0.086 1.113) 1.116 2.073 ( 0.000 0.086 1.113) 1.116 2.186 ( 0.000 -2.356 1.322) 2.701 2.186 ( 0.000 2.356 1.322) 2.701 2.251 ( 0.000 -0.631 -1.555) 1.678 2.251 ( 0.000 0.631 -1.555) 1.678 2.269 ( 0.000 -1.468 -0.750) 1.649 2.269 ( 0.000 1.468 -0.750) 1.649 2.334 ( 0.000 -0.026 0.690) 0.690 2.334 ( 0.000 0.026 0.690) 0.690 2.394 ( 0.000 -1.665 -2.691) 3.165 2.394 ( 0.000 1.665 -2.691) 3.165 2.456 ( 0.000 -5.505 0.260) 5.511 2.456 ( 0.000 5.505 0.260) 5.511 2.490 ( 0.000 -2.139 3.592) 4.181 2.490 ( 0.000 2.139 3.592) 4.181 2.579 ( 0.000 -0.013 3.100) 3.100 2.579 ( 0.000 0.013 3.100) 3.100 2.646 ( 0.000 -5.092 -0.992) 5.188 2.646 ( 0.000 5.092 -0.992) 5.188 2.663 ( 0.000 -2.351 1.279) 2.677 2.663 ( 0.000 2.351 1.279) 2.677 2.751 ( 0.000 -0.007 -1.591) 1.591 2.751 ( 0.000 0.007 -1.591) 1.591 2.781 ( 0.000 -1.062 -2.728) 2.927 2.781 ( 0.000 1.062 -2.728) 2.927 2.913 ( 0.000 -1.694 -1.955) 2.587 2.913 ( 0.000 1.694 -1.955) 2.587 2.953 ( 0.000 -0.422 -0.920) 1.013 2.953 ( 0.000 0.422 -0.920) 1.013 2.975 ( 0.000 -0.535 0.503) 0.735 2.975 ( 0.000 0.535 0.503) 0.735 3.002 ( 0.000 -1.321 -0.604) 1.453 3.002 ( 0.000 1.321 -0.604) 1.453 3.051 ( 0.000 -1.015 1.079) 1.481 3.051 ( 0.000 1.015 1.079) 1.481 3.116 ( 0.000 -1.853 0.263) 1.872 3.116 ( 0.000 1.853 0.263) 1.872 3.194 ( 0.000 -1.518 -1.364) 2.041 3.194 ( 0.000 1.518 -1.364) 2.041 3.229 ( 0.000 -0.388 0.573) 0.692 3.229 ( 0.000 0.388 0.573) 0.692 3.241 ( 0.000 -0.680 0.134) 0.693 3.241 ( 0.000 0.680 0.134) 0.693 3.347 ( 0.000 -0.055 0.085) 0.102 3.347 ( 0.000 0.055 0.085) 0.102 3.428 ( 0.000 -2.232 0.407) 2.269 3.428 ( 0.000 2.232 0.407) 2.269 3.458 ( 0.000 -1.548 -0.124) 1.553 3.458 ( 0.000 1.548 -0.124) 1.553 3.684 ( 0.000 -2.400 0.761) 2.517 3.684 ( 0.000 2.400 0.761) 2.517 3.765 ( 0.000 -1.673 0.429) 1.727 3.765 ( 0.000 1.673 0.429) 1.727 3.945 ( 0.000 -1.499 0.549) 1.597 3.945 ( 0.000 1.499 0.549) 1.597 4.004 ( 0.000 -0.041 0.909) 0.910 4.004 ( 0.000 0.041 0.909) 0.910 4.127 ( 0.000 -1.200 0.183) 1.214 4.127 ( 0.000 1.200 0.183) 1.214 4.274 ( 0.000 -1.551 -0.726) 1.713 4.274 ( 0.000 1.551 -0.726) 1.713 4.423 ( 0.000 -2.807 -1.063) 3.002 4.423 ( 0.000 2.807 -1.063) 3.002 4.499 ( 0.000 -0.254 -2.468) 2.481 4.499 ( 0.000 0.254 -2.468) 2.481 4.706 ( 0.000 -0.094 -0.346) 0.359 4.706 ( 0.000 0.094 -0.346) 0.359 4.722 ( 0.000 -1.325 -0.369) 1.375 4.722 ( 0.000 1.325 -0.369) 1.375 4.732 ( 0.000 -0.768 -1.342) 1.547 4.732 ( 0.000 0.768 -1.342) 1.547 4.744 ( 0.000 -1.862 0.717) 1.996 4.744 ( 0.000 1.862 0.717) 1.996 4.869 ( 0.000 -0.921 1.068) 1.410 4.869 ( 0.000 0.921 1.068) 1.410 4.885 ( 0.000 -1.259 1.621) 2.053 4.885 ( 0.000 1.259 1.621) 2.053 5.180 ( 0.000 -1.486 -0.527) 1.577 5.180 ( 0.000 1.486 -0.527) 1.577 5.213 ( 0.000 -2.342 0.540) 2.403 5.213 ( 0.000 2.342 0.540) 2.403 5.250 ( 0.000 -1.234 -0.971) 1.570 5.250 ( 0.000 1.234 -0.971) 1.570 5.294 ( 0.000 -0.460 -1.320) 1.398 5.294 ( 0.000 0.460 -1.320) 1.398 ======================= Grid point 23 (12/30) ======================= q-point: ( 0.33 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 2.508 -5.568 3.198) 6.894 0.581 ( 2.508 5.568 3.198) 6.894 0.630 ( -2.679 -4.618 3.116) 6.182 0.630 ( -2.679 4.618 3.116) 6.182 0.709 ( 4.361 -5.971 6.002) 9.523 0.709 ( 4.361 5.971 6.002) 9.523 0.795 ( -4.853 -6.116 7.404) 10.760 0.795 ( -4.853 6.116 7.404) 10.760 0.983 ( 2.740 -3.339 2.166) 4.832 0.983 ( 2.740 3.339 2.166) 4.832 1.012 ( 0.024 -2.537 2.088) 3.286 1.012 ( 0.024 2.537 2.088) 3.286 1.075 ( 2.172 -7.291 2.873) 8.133 1.075 ( 2.172 7.291 2.873) 8.133 1.123 ( -2.713 -3.190 1.233) 4.366 1.123 ( -2.713 3.190 1.233) 4.366 1.249 ( 0.293 -2.460 1.210) 2.757 1.249 ( 0.293 2.460 1.210) 2.757 1.267 ( -1.903 -1.463 2.388) 3.386 1.267 ( -1.903 1.463 2.388) 3.386 1.384 ( 0.485 -1.318 -0.749) 1.592 1.384 ( 0.485 1.318 -0.749) 1.592 1.392 ( -0.421 -0.945 -1.160) 1.555 1.392 ( -0.421 0.945 -1.160) 1.555 1.640 ( 0.593 -1.279 0.172) 1.420 1.640 ( 0.593 1.279 0.172) 1.420 1.654 ( -0.809 -1.159 -0.987) 1.724 1.654 ( -0.809 1.159 -0.987) 1.724 1.696 ( 1.658 -0.126 -0.562) 1.755 1.696 ( 1.658 0.126 -0.562) 1.755 1.718 ( -0.552 -1.262 -1.808) 2.273 1.718 ( -0.552 1.262 -1.808) 2.273 1.843 ( 1.233 -1.659 -0.043) 2.067 1.843 ( 1.233 1.659 -0.043) 2.067 1.870 ( -1.644 -2.731 0.444) 3.218 1.870 ( -1.644 2.731 0.444) 3.218 1.916 ( 0.539 -1.351 -0.891) 1.705 1.916 ( 0.539 1.351 -0.891) 1.705 1.930 ( -0.873 -1.600 -0.163) 1.830 1.930 ( -0.873 1.600 -0.163) 1.830 1.989 ( 0.125 -1.636 -1.445) 2.186 1.989 ( 0.125 1.636 -1.445) 2.186 2.003 ( -1.298 -2.759 -0.794) 3.151 2.003 ( -1.298 2.759 -0.794) 3.151 2.056 ( 1.171 -2.559 -0.169) 2.819 2.056 ( 1.171 2.559 -0.169) 2.819 2.070 ( -0.443 -1.517 0.772) 1.759 2.070 ( -0.443 1.517 0.772) 1.759 2.202 ( 1.578 -1.541 0.687) 2.310 2.202 ( 1.578 1.541 0.687) 2.310 2.231 ( -1.676 -0.527 -0.592) 1.854 2.231 ( -1.676 0.527 -0.592) 1.854 2.296 ( 2.322 -1.081 -0.741) 2.666 2.296 ( 2.322 1.081 -0.741) 2.666 2.329 ( -1.079 -0.461 0.362) 1.228 2.329 ( -1.079 0.461 0.362) 1.228 2.398 ( 1.053 -1.873 -1.508) 2.625 2.398 ( 1.053 1.873 -1.508) 2.625 2.434 ( -2.484 -3.535 0.299) 4.331 2.434 ( -2.484 3.535 0.299) 4.331 2.501 ( 1.618 -3.469 2.420) 4.528 2.501 ( 1.618 3.469 2.420) 4.528 2.540 ( -2.805 -2.214 2.350) 4.277 2.540 ( -2.805 2.214 2.350) 4.277 2.671 ( 2.129 -3.106 -0.573) 3.809 2.671 ( 2.129 3.106 -0.573) 3.809 2.690 ( 0.998 -2.282 1.381) 2.848 2.690 ( 0.998 2.282 1.381) 2.848 2.741 ( 0.149 -1.691 -2.680) 3.172 2.741 ( 0.149 1.691 -2.680) 3.172 2.769 ( -1.779 -2.602 -2.077) 3.775 2.769 ( -1.779 2.602 -2.077) 3.775 2.913 ( 0.715 -2.373 -1.356) 2.825 2.913 ( 0.715 2.373 -1.356) 2.825 2.938 ( -1.869 -2.026 -1.142) 2.984 2.938 ( -1.869 2.026 -1.142) 2.984 2.983 ( 1.766 -0.265 0.792) 1.953 2.983 ( 1.766 0.265 0.792) 1.953 3.007 ( -0.433 -0.938 0.336) 1.086 3.007 ( -0.433 0.938 0.336) 1.086 3.085 ( 2.974 -0.457 -0.188) 3.015 3.085 ( 2.974 0.457 -0.188) 3.015 3.141 ( -1.208 -2.367 -0.465) 2.698 3.141 ( -1.208 2.367 -0.465) 2.698 3.166 ( 1.358 -1.555 0.479) 2.119 3.166 ( 1.358 1.555 0.479) 2.119 3.215 ( -1.866 -1.457 0.678) 2.463 3.215 ( -1.866 1.457 0.678) 2.463 3.260 ( 2.037 -2.053 -0.253) 2.903 3.260 ( 2.037 2.053 -0.253) 2.903 3.312 ( -3.518 -2.498 -0.519) 4.346 3.312 ( -3.518 2.498 -0.519) 4.346 3.433 ( 0.595 -1.925 0.334) 2.042 3.433 ( 0.595 1.925 0.334) 2.042 3.448 ( -1.021 -1.448 0.016) 1.772 3.448 ( -1.021 1.448 0.016) 1.772 3.709 ( 2.565 -2.278 0.637) 3.489 3.709 ( 2.565 2.278 0.637) 3.489 3.752 ( -1.845 -2.416 0.458) 3.074 3.752 ( -1.845 2.416 0.458) 3.074 3.947 ( 1.069 -2.317 0.864) 2.694 3.947 ( 1.069 2.317 0.864) 2.694 3.982 ( -2.272 -1.030 0.939) 2.666 3.982 ( -2.272 1.030 0.939) 2.666 4.171 ( 4.151 -1.422 -0.200) 4.393 4.171 ( 4.151 1.422 -0.200) 4.393 4.240 ( -3.450 -1.772 -0.589) 3.922 4.240 ( -3.450 1.772 -0.589) 3.922 4.446 ( 2.184 -2.468 -1.297) 3.541 4.446 ( 2.184 2.468 -1.297) 3.541 4.482 ( -1.790 -1.520 -1.972) 3.066 4.482 ( -1.790 1.520 -1.972) 3.066 4.710 ( 0.489 -0.170 -0.262) 0.581 4.710 ( 0.489 0.170 -0.262) 0.581 4.719 ( -0.414 -0.625 -0.195) 0.775 4.719 ( -0.414 0.625 -0.195) 0.775 4.731 ( 0.043 -1.054 -1.033) 1.477 4.731 ( 0.043 1.054 -1.033) 1.477 4.736 ( -0.509 -0.922 -0.061) 1.055 4.736 ( -0.509 0.922 -0.061) 1.055 4.875 ( 0.584 -0.965 1.209) 1.654 4.875 ( 0.584 0.965 1.209) 1.654 4.883 ( -0.258 -1.004 1.475) 1.803 4.883 ( -0.258 1.004 1.475) 1.803 5.189 ( 0.917 -2.103 -0.307) 2.315 5.189 ( 0.917 2.103 -0.307) 2.315 5.205 ( -0.827 -2.461 0.177) 2.602 5.205 ( -0.827 2.461 0.177) 2.602 5.263 ( 1.265 -1.189 -1.009) 2.008 5.263 ( 1.265 1.189 -1.009) 2.008 5.285 ( -1.035 -0.906 -1.231) 1.845 5.285 ( -1.035 0.906 -1.231) 1.845 ======================= Grid point 30 (13/30) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 0.000 0.000 11.991) 11.991 0.567 ( 0.000 0.000 12.635) 12.635 0.710 ( 0.000 0.000 7.375) 7.375 0.738 ( 0.000 0.000 3.188) 3.188 0.854 ( 0.000 0.000 10.279) 10.279 0.895 ( 0.000 0.000 15.354) 15.354 0.980 ( 0.000 0.000 4.577) 4.577 0.990 ( 0.000 0.000 4.092) 4.092 0.992 ( 0.000 0.000 4.100) 4.100 1.034 ( 0.000 0.000 4.236) 4.236 1.038 ( 0.000 0.000 1.721) 1.721 1.111 ( 0.000 0.000 0.098) 0.098 1.141 ( 0.000 0.000 2.883) 2.883 1.178 ( 0.000 0.000 1.501) 1.501 1.181 ( 0.000 0.000 0.574) 0.574 1.216 ( 0.000 0.000 -0.715) 0.715 1.224 ( 0.000 0.000 1.993) 1.993 1.248 ( 0.000 0.000 7.824) 7.824 1.272 ( 0.000 0.000 2.464) 2.464 1.295 ( 0.000 0.000 1.817) 1.817 1.344 ( 0.000 0.000 -1.544) 1.544 1.369 ( 0.000 0.000 1.157) 1.157 1.424 ( 0.000 0.000 -1.423) 1.423 1.501 ( 0.000 0.000 -2.093) 2.093 1.556 ( 0.000 0.000 0.176) 0.176 1.567 ( 0.000 0.000 -3.450) 3.450 1.592 ( 0.000 0.000 -1.682) 1.682 1.598 ( 0.000 0.000 -3.361) 3.361 1.606 ( 0.000 0.000 0.526) 0.526 1.613 ( 0.000 0.000 0.956) 0.956 1.659 ( 0.000 0.000 -0.603) 0.603 1.690 ( 0.000 0.000 -0.456) 0.456 1.702 ( 0.000 0.000 -0.168) 0.168 1.720 ( 0.000 0.000 1.173) 1.173 1.760 ( 0.000 0.000 0.107) 0.107 1.848 ( 0.000 0.000 1.123) 1.123 1.920 ( 0.000 0.000 -1.912) 1.912 1.923 ( 0.000 0.000 -4.281) 4.281 1.970 ( 0.000 0.000 1.667) 1.667 1.993 ( 0.000 0.000 1.753) 1.753 2.040 ( 0.000 0.000 -0.847) 0.847 2.049 ( 0.000 0.000 -1.551) 1.551 2.050 ( 0.000 0.000 0.954) 0.954 2.060 ( 0.000 0.000 -0.982) 0.982 2.080 ( 0.000 0.000 -0.098) 0.098 2.114 ( 0.000 0.000 0.713) 0.713 2.145 ( 0.000 0.000 0.768) 0.768 2.146 ( 0.000 0.000 -1.408) 1.408 2.161 ( 0.000 0.000 -0.954) 0.954 2.205 ( 0.000 0.000 -3.172) 3.172 2.210 ( 0.000 0.000 -0.509) 0.509 2.220 ( 0.000 0.000 -2.387) 2.387 2.224 ( 0.000 0.000 -2.702) 2.702 2.273 ( 0.000 0.000 -2.679) 2.679 2.280 ( 0.000 0.000 0.778) 0.778 2.339 ( 0.000 0.000 -2.503) 2.503 2.342 ( 0.000 0.000 1.464) 1.464 2.383 ( 0.000 0.000 -0.590) 0.590 2.486 ( 0.000 0.000 3.381) 3.381 2.486 ( 0.000 0.000 -0.218) 0.218 2.553 ( 0.000 0.000 -3.133) 3.133 2.554 ( 0.000 0.000 1.001) 1.001 2.595 ( 0.000 0.000 0.626) 0.626 2.600 ( 0.000 0.000 2.526) 2.526 2.655 ( 0.000 0.000 3.511) 3.511 2.660 ( 0.000 0.000 -1.213) 1.213 2.674 ( 0.000 0.000 2.166) 2.166 2.676 ( 0.000 0.000 6.857) 6.857 2.729 ( 0.000 0.000 0.049) 0.049 2.746 ( 0.000 0.000 -3.154) 3.154 2.794 ( 0.000 0.000 2.218) 2.218 2.810 ( 0.000 0.000 -0.134) 0.134 2.891 ( 0.000 0.000 2.667) 2.667 2.915 ( 0.000 0.000 1.432) 1.432 2.928 ( 0.000 0.000 -2.542) 2.542 2.947 ( 0.000 0.000 -1.111) 1.111 2.950 ( 0.000 0.000 -0.838) 0.838 2.960 ( 0.000 0.000 -0.804) 0.804 2.982 ( 0.000 0.000 -5.191) 5.191 2.985 ( 0.000 0.000 -1.739) 1.739 3.028 ( 0.000 0.000 -3.312) 3.312 3.049 ( 0.000 0.000 -1.525) 1.525 3.062 ( 0.000 0.000 0.203) 0.203 3.064 ( 0.000 0.000 -1.296) 1.296 3.115 ( 0.000 0.000 -4.368) 4.368 3.125 ( 0.000 0.000 -1.155) 1.155 3.164 ( 0.000 0.000 5.096) 5.096 3.235 ( 0.000 0.000 4.336) 4.336 3.264 ( 0.000 0.000 2.124) 2.124 3.284 ( 0.000 0.000 0.785) 0.785 3.287 ( 0.000 0.000 1.066) 1.066 3.329 ( 0.000 0.000 -3.522) 3.522 3.436 ( 0.000 0.000 -0.933) 0.933 3.488 ( 0.000 0.000 -1.402) 1.402 3.522 ( 0.000 0.000 2.802) 2.802 3.543 ( 0.000 0.000 0.811) 0.811 3.594 ( 0.000 0.000 2.392) 2.392 3.671 ( 0.000 0.000 -0.140) 0.140 3.729 ( 0.000 0.000 1.453) 1.453 3.827 ( 0.000 0.000 1.169) 1.169 3.912 ( 0.000 0.000 1.131) 1.131 4.005 ( 0.000 0.000 -0.404) 0.404 4.042 ( 0.000 0.000 1.055) 1.055 4.082 ( 0.000 0.000 -0.030) 0.030 4.119 ( 0.000 0.000 2.073) 2.073 4.152 ( 0.000 0.000 -0.444) 0.444 4.180 ( 0.000 0.000 -1.480) 1.480 4.268 ( 0.000 0.000 -2.934) 2.934 4.302 ( 0.000 0.000 -2.006) 2.006 4.330 ( 0.000 0.000 -2.741) 2.741 4.518 ( 0.000 0.000 0.753) 0.753 4.566 ( 0.000 0.000 -0.339) 0.339 4.608 ( 0.000 0.000 -1.685) 1.685 4.630 ( 0.000 0.000 -2.195) 2.195 4.701 ( 0.000 0.000 -0.311) 0.311 4.710 ( 0.000 0.000 0.018) 0.018 4.724 ( 0.000 0.000 -0.109) 0.109 4.736 ( 0.000 0.000 -1.236) 1.236 4.743 ( 0.000 0.000 -1.982) 1.982 4.770 ( 0.000 0.000 -1.508) 1.508 4.873 ( 0.000 0.000 2.481) 2.481 4.932 ( 0.000 0.000 0.432) 0.432 4.945 ( 0.000 0.000 1.470) 1.470 5.078 ( 0.000 0.000 2.439) 2.439 5.087 ( 0.000 0.000 -0.817) 0.817 5.159 ( 0.000 0.000 1.035) 1.035 5.190 ( 0.000 0.000 -0.300) 0.300 5.212 ( 0.000 0.000 -0.440) 0.440 5.236 ( 0.000 0.000 -1.854) 1.854 5.267 ( 0.000 0.000 -1.183) 1.183 5.275 ( 0.000 0.000 -2.103) 2.103 5.300 ( 0.000 0.000 -2.304) 2.304 ======================= Grid point 31 (14/30) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 6.963 0.000 9.694) 11.935 0.601 ( 3.653 0.000 11.272) 11.849 0.657 ( -7.411 0.000 6.183) 9.651 0.672 ( -3.926 0.000 8.672) 9.519 0.893 ( 3.233 0.000 10.831) 11.304 0.927 ( 1.390 0.000 13.078) 13.152 0.975 ( -0.089 0.000 4.370) 4.371 0.976 ( -0.318 0.000 2.512) 2.532 0.982 ( -0.705 0.000 4.257) 4.315 1.014 ( -2.633 0.000 2.738) 3.799 1.050 ( 1.870 0.000 4.437) 4.815 1.099 ( -3.370 0.000 3.607) 4.936 1.136 ( 2.608 0.000 -0.046) 2.609 1.179 ( -1.310 0.000 -0.735) 1.502 1.190 ( 1.166 0.000 1.384) 1.809 1.222 ( -2.286 0.000 3.836) 4.465 1.244 ( 1.658 0.000 3.545) 3.913 1.244 ( 2.879 0.000 0.680) 2.958 1.266 ( -0.807 0.000 4.069) 4.148 1.286 ( -1.427 0.000 1.310) 1.937 1.351 ( 0.670 0.000 -0.447) 0.806 1.363 ( -0.641 0.000 0.540) 0.839 1.441 ( 2.025 0.000 -1.214) 2.361 1.481 ( -2.160 0.000 -1.664) 2.727 1.561 ( 0.790 0.000 0.075) 0.793 1.570 ( 0.035 0.000 -2.654) 2.654 1.593 ( -0.157 0.000 -2.622) 2.626 1.600 ( 0.952 0.000 -1.173) 1.511 1.603 ( -1.063 0.000 -0.200) 1.082 1.613 ( 0.023 0.000 -0.333) 0.334 1.671 ( 1.291 0.000 -0.858) 1.550 1.681 ( -0.355 0.000 0.042) 0.357 1.693 ( -1.024 0.000 -0.611) 1.192 1.694 ( -1.530 0.000 1.648) 2.249 1.799 ( 2.975 0.000 -0.330) 2.993 1.841 ( -1.510 0.000 0.389) 1.559 1.900 ( -0.136 0.000 -2.454) 2.458 1.916 ( -1.272 0.000 -2.217) 2.556 1.987 ( 1.907 0.000 1.321) 2.320 2.016 ( 1.054 0.000 0.553) 1.190 2.030 ( -1.106 0.000 0.894) 1.422 2.046 ( 0.578 0.000 -1.431) 1.543 2.056 ( -0.425 0.000 -1.369) 1.434 2.058 ( -2.031 0.000 0.025) 2.031 2.065 ( 1.776 0.000 -0.400) 1.821 2.104 ( -2.578 0.000 -0.057) 2.579 2.136 ( 2.000 0.000 0.379) 2.035 2.164 ( -0.709 0.000 -1.068) 1.282 2.166 ( 0.813 0.000 -2.134) 2.283 2.188 ( -1.905 0.000 -2.840) 3.419 2.203 ( 0.555 0.000 -1.141) 1.269 2.221 ( -0.769 0.000 -1.072) 1.319 2.236 ( 2.003 0.000 -1.619) 2.576 2.265 ( -1.122 0.000 -1.873) 2.184 2.308 ( 2.657 0.000 1.039) 2.853 2.348 ( -0.854 0.000 1.207) 1.478 2.351 ( 1.485 0.000 -0.917) 1.745 2.380 ( -1.107 0.000 -0.754) 1.340 2.471 ( 0.654 0.000 -0.469) 0.805 2.481 ( 1.198 0.000 3.031) 3.260 2.521 ( -3.800 0.000 -1.591) 4.120 2.533 ( -3.791 0.000 1.932) 4.255 2.575 ( 1.311 0.000 -1.008) 1.654 2.610 ( -2.189 0.000 0.326) 2.213 2.646 ( 1.399 0.000 5.058) 5.247 2.665 ( -0.352 0.000 2.487) 2.512 2.674 ( 3.510 0.000 3.025) 4.634 2.728 ( 0.572 0.000 -2.172) 2.246 2.733 ( -1.231 0.000 1.963) 2.317 2.742 ( -0.730 0.000 -3.353) 3.432 2.813 ( 4.019 0.000 2.381) 4.671 2.826 ( 2.524 0.000 2.351) 3.449 2.868 ( -2.267 0.000 2.978) 3.743 2.904 ( -4.008 0.000 2.105) 4.527 2.934 ( 0.790 0.000 -2.575) 2.693 2.945 ( 0.633 0.000 -0.129) 0.646 2.947 ( -0.496 0.000 -1.846) 1.911 2.956 ( -0.003 0.000 -0.626) 0.626 2.985 ( 1.148 0.000 -4.285) 4.436 3.003 ( 0.036 0.000 -3.297) 3.297 3.013 ( 0.285 0.000 -2.525) 2.541 3.043 ( -2.238 0.000 -1.971) 2.982 3.046 ( -0.215 0.000 -1.073) 1.094 3.051 ( -0.981 0.000 -1.789) 2.041 3.118 ( 2.523 0.000 -0.392) 2.553 3.155 ( 0.109 0.000 -1.265) 1.270 3.188 ( 2.269 0.000 4.301) 4.863 3.223 ( -1.493 0.000 4.114) 4.377 3.255 ( -0.601 0.000 -0.672) 0.902 3.275 ( -0.069 0.000 0.467) 0.472 3.287 ( -0.388 0.000 0.948) 1.024 3.307 ( -1.707 0.000 -2.700) 3.195 3.450 ( 1.883 0.000 0.035) 1.883 3.489 ( -2.105 0.000 0.756) 2.236 3.515 ( 1.400 0.000 -0.473) 1.478 3.540 ( -0.853 0.000 0.095) 0.859 3.619 ( 2.554 0.000 1.946) 3.211 3.663 ( -1.832 0.000 0.348) 1.865 3.742 ( 2.702 0.000 2.077) 3.409 3.806 ( -3.475 0.000 0.971) 3.608 3.925 ( 2.904 0.000 0.791) 3.010 3.986 ( -2.947 0.000 -0.221) 2.955 4.066 ( 2.087 0.000 1.340) 2.480 4.102 ( 2.424 0.000 -0.496) 2.474 4.102 ( -1.871 0.000 2.003) 2.741 4.149 ( -2.728 0.000 -1.084) 2.935 4.195 ( 4.526 0.000 -1.054) 4.647 4.271 ( -3.527 0.000 -1.806) 3.962 4.294 ( 2.030 0.000 -2.907) 3.546 4.321 ( -1.060 0.000 -2.807) 3.001 4.534 ( 1.505 0.000 0.244) 1.525 4.557 ( -1.012 0.000 -0.256) 1.044 4.613 ( 0.544 0.000 -1.779) 1.860 4.624 ( -0.616 0.000 -2.025) 2.117 4.703 ( 0.254 0.000 -0.218) 0.334 4.709 ( -0.272 0.000 -0.086) 0.285 4.732 ( 1.105 0.000 -0.314) 1.149 4.739 ( 0.284 0.000 -1.478) 1.505 4.743 ( -0.130 0.000 -1.843) 1.848 4.757 ( -1.414 0.000 -1.098) 1.790 4.873 ( 0.216 0.000 2.579) 2.588 4.888 ( -1.871 0.000 2.373) 3.022 4.996 ( 3.117 0.000 0.542) 3.164 5.049 ( -3.214 0.000 0.366) 3.235 5.090 ( 1.402 0.000 2.155) 2.571 5.124 ( -2.426 0.000 1.454) 2.828 5.223 ( 1.325 0.000 -0.717) 1.507 5.224 ( 2.316 0.000 -0.583) 2.389 5.252 ( -1.718 0.000 -1.376) 2.201 5.256 ( -1.326 0.000 -1.022) 1.674 5.269 ( 2.177 0.000 -2.814) 3.558 5.297 ( -0.819 0.000 -2.853) 2.968 ======================= Grid point 33 (15/30) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 0.000 6.118 9.890) 11.629 0.584 ( 0.000 3.168 11.307) 11.742 0.733 ( 0.000 1.632 7.475) 7.651 0.749 ( 0.000 0.209 3.372) 3.379 0.875 ( 0.000 0.948 8.075) 8.130 0.896 ( 0.000 -7.176 4.383) 8.409 0.931 ( 0.000 -4.783 3.371) 5.851 0.980 ( 0.000 4.127 7.792) 8.818 1.001 ( 0.000 1.111 2.951) 3.153 1.034 ( 0.000 2.868 8.099) 8.592 1.045 ( 0.000 0.551 2.730) 2.785 1.070 ( 0.000 -1.709 3.547) 3.937 1.128 ( 0.000 -2.636 4.217) 4.973 1.142 ( 0.000 -2.980 0.828) 3.093 1.176 ( 0.000 -0.848 2.721) 2.850 1.212 ( 0.000 1.107 2.269) 2.525 1.239 ( 0.000 1.345 -0.100) 1.348 1.285 ( 0.000 2.068 3.224) 3.830 1.286 ( 0.000 2.687 1.857) 3.266 1.306 ( 0.000 -0.262 1.304) 1.330 1.358 ( 0.000 0.490 -0.174) 0.520 1.365 ( 0.000 -0.342 0.496) 0.602 1.412 ( 0.000 -1.355 0.245) 1.377 1.448 ( 0.000 -4.052 -1.238) 4.237 1.558 ( 0.000 0.691 -4.213) 4.270 1.587 ( 0.000 2.306 -1.920) 3.000 1.607 ( 0.000 0.041 -2.888) 2.888 1.622 ( 0.000 0.313 -0.516) 0.604 1.641 ( 0.000 2.801 -1.915) 3.393 1.650 ( 0.000 2.028 1.328) 2.424 1.680 ( 0.000 3.525 0.715) 3.597 1.689 ( 0.000 3.053 1.170) 3.270 1.755 ( 0.000 4.627 -3.869) 6.031 1.788 ( 0.000 1.907 -0.356) 1.940 1.796 ( 0.000 0.577 -2.926) 2.983 1.880 ( 0.000 2.463 -0.160) 2.468 1.919 ( 0.000 -0.028 -2.104) 2.104 1.920 ( 0.000 -0.057 -2.650) 2.651 1.956 ( 0.000 -2.704 1.346) 3.020 1.964 ( 0.000 -0.211 1.354) 1.371 1.967 ( 0.000 -3.136 -0.785) 3.233 1.975 ( 0.000 -1.278 2.350) 2.675 2.038 ( 0.000 -2.178 0.246) 2.192 2.055 ( 0.000 -0.157 0.738) 0.755 2.060 ( 0.000 -3.087 -0.763) 3.180 2.084 ( 0.000 -5.123 -1.076) 5.235 2.124 ( 0.000 -2.531 0.251) 2.544 2.164 ( 0.000 -1.320 -1.400) 1.924 2.173 ( 0.000 0.259 -1.025) 1.057 2.195 ( 0.000 1.008 -0.847) 1.317 2.202 ( 0.000 -1.575 -1.663) 2.290 2.218 ( 0.000 -1.694 -0.281) 1.717 2.243 ( 0.000 1.818 -1.415) 2.304 2.273 ( 0.000 0.928 -1.934) 2.145 2.308 ( 0.000 4.394 1.180) 4.550 2.312 ( 0.000 -1.345 -4.081) 4.297 2.352 ( 0.000 1.850 3.595) 4.043 2.354 ( 0.000 -1.403 -1.707) 2.210 2.484 ( 0.000 0.782 1.705) 1.876 2.529 ( 0.000 2.861 -0.253) 2.872 2.539 ( 0.000 -3.222 5.427) 6.311 2.571 ( 0.000 -0.002 2.481) 2.481 2.582 ( 0.000 0.818 -0.551) 0.986 2.602 ( 0.000 2.090 -0.464) 2.141 2.635 ( 0.000 -0.228 3.088) 3.096 2.651 ( 0.000 -0.929 1.631) 1.877 2.698 ( 0.000 -1.925 -0.245) 1.941 2.720 ( 0.000 1.368 1.677) 2.164 2.736 ( 0.000 -1.692 -1.268) 2.115 2.745 ( 0.000 -1.007 -0.180) 1.023 2.772 ( 0.000 -2.640 2.406) 3.572 2.788 ( 0.000 1.713 1.428) 2.230 2.833 ( 0.000 -1.693 -0.844) 1.891 2.856 ( 0.000 -1.823 -3.474) 3.923 2.913 ( 0.000 0.467 -0.581) 0.745 2.928 ( 0.000 -0.446 -2.240) 2.284 2.956 ( 0.000 -1.160 -2.343) 2.615 2.983 ( 0.000 0.931 0.302) 0.979 3.006 ( 0.000 0.332 -3.032) 3.051 3.012 ( 0.000 0.583 -0.009) 0.583 3.041 ( 0.000 -0.210 -1.261) 1.278 3.046 ( 0.000 0.708 -3.067) 3.148 3.067 ( 0.000 2.467 -0.112) 2.470 3.114 ( 0.000 2.950 -0.420) 2.980 3.144 ( 0.000 0.940 -2.087) 2.289 3.155 ( 0.000 2.440 -0.019) 2.440 3.206 ( 0.000 3.012 2.912) 4.190 3.236 ( 0.000 -0.129 0.723) 0.734 3.258 ( 0.000 -0.554 2.262) 2.328 3.267 ( 0.000 -1.634 0.841) 1.838 3.323 ( 0.000 -0.278 -2.900) 2.913 3.330 ( 0.000 3.058 0.268) 3.070 3.432 ( 0.000 -0.058 -1.000) 1.001 3.452 ( 0.000 -2.419 -1.226) 2.712 3.479 ( 0.000 -3.024 2.725) 4.071 3.521 ( 0.000 -1.738 1.055) 2.034 3.641 ( 0.000 3.430 1.815) 3.880 3.697 ( 0.000 1.777 0.561) 1.864 3.746 ( 0.000 1.161 0.944) 1.496 3.812 ( 0.000 -1.466 0.886) 1.713 3.930 ( 0.000 1.327 0.895) 1.601 4.009 ( 0.000 -0.932 0.562) 1.089 4.016 ( 0.000 -0.766 1.208) 1.430 4.073 ( 0.000 -2.925 1.987) 3.536 4.102 ( 0.000 1.349 -0.261) 1.374 4.144 ( 0.000 -0.499 -0.149) 0.521 4.215 ( 0.000 2.003 -1.473) 2.487 4.278 ( 0.000 -0.285 -1.230) 1.262 4.316 ( 0.000 2.437 -3.279) 4.085 4.371 ( 0.000 2.934 -3.565) 4.617 4.484 ( 0.000 -2.228 -1.083) 2.477 4.502 ( 0.000 -4.301 -1.422) 4.530 4.648 ( 0.000 2.642 -1.086) 2.857 4.667 ( 0.000 1.914 -1.598) 2.493 4.701 ( 0.000 -0.045 -0.469) 0.471 4.709 ( 0.000 -0.084 -0.438) 0.446 4.722 ( 0.000 -0.444 -0.405) 0.601 4.732 ( 0.000 -0.898 -1.562) 1.802 4.734 ( 0.000 0.271 -0.358) 0.449 4.777 ( 0.000 -0.049 -1.249) 1.250 4.883 ( 0.000 1.012 2.352) 2.561 4.907 ( 0.000 -1.530 2.117) 2.612 4.934 ( 0.000 -0.989 1.657) 1.929 4.984 ( 0.000 -4.348 1.991) 4.782 5.135 ( 0.000 2.194 1.480) 2.647 5.187 ( 0.000 1.626 -0.428) 1.681 5.188 ( 0.000 -0.318 -0.350) 0.473 5.213 ( 0.000 0.199 -0.853) 0.876 5.229 ( 0.000 -0.627 -1.635) 1.751 5.259 ( 0.000 -0.869 -1.100) 1.402 5.265 ( 0.000 -0.499 -1.631) 1.706 5.281 ( 0.000 -1.367 -1.994) 2.418 ======================= Grid point 34 (16/30) ======================= q-point: ( 0.33 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 5.278 4.796 8.420) 11.034 0.616 ( 2.957 2.909 9.965) 10.794 0.691 ( -3.923 2.113 7.501) 8.725 0.707 ( -4.187 3.084 6.700) 8.481 0.883 ( 0.644 -2.795 6.258) 6.884 0.890 ( -0.226 -5.329 4.866) 7.220 0.960 ( 2.079 -3.769 4.546) 6.261 0.983 ( 0.257 3.294 7.791) 8.462 1.004 ( -1.019 -0.657 2.006) 2.344 1.008 ( -0.804 1.862 3.354) 3.919 1.062 ( 1.575 2.838 6.305) 7.092 1.084 ( 1.874 -2.613 2.438) 4.035 1.101 ( -2.418 -0.383 4.428) 5.060 1.126 ( -2.026 -2.715 1.391) 3.662 1.201 ( 2.399 -0.809 3.757) 4.530 1.236 ( 0.774 0.226 3.368) 3.463 1.245 ( 1.166 1.040 0.579) 1.666 1.262 ( -1.150 1.709 1.740) 2.697 1.272 ( -1.238 2.001 2.736) 3.609 1.288 ( -2.051 0.212 0.775) 2.203 1.362 ( 0.503 0.302 0.109) 0.597 1.368 ( -0.015 0.043 0.145) 0.152 1.422 ( 1.055 -2.309 -0.250) 2.551 1.440 ( -0.862 -3.654 -0.946) 3.871 1.568 ( 0.962 0.948 -3.942) 4.167 1.583 ( -0.605 1.841 -3.035) 3.601 1.609 ( 0.405 0.914 -0.871) 1.326 1.620 ( -0.565 0.935 -0.392) 1.161 1.649 ( 0.692 2.431 -1.523) 2.951 1.653 ( 0.230 1.702 -0.376) 1.758 1.681 ( 0.224 3.538 0.779) 3.630 1.687 ( -0.335 3.380 0.739) 3.476 1.753 ( 0.282 4.004 -2.972) 4.995 1.770 ( -1.239 2.459 -1.434) 3.104 1.822 ( 1.977 1.098 -2.023) 3.034 1.860 ( -2.275 1.784 -0.744) 2.986 1.902 ( 0.054 0.282 -1.696) 1.720 1.914 ( -1.163 0.036 -1.539) 1.929 1.959 ( 0.182 -2.965 0.929) 3.113 1.960 ( 0.096 -3.264 0.844) 3.372 1.983 ( 1.774 -0.782 0.561) 2.018 2.004 ( 0.916 -1.605 -0.081) 1.850 2.025 ( -0.592 -1.911 0.499) 2.062 2.044 ( -1.307 -1.768 0.333) 2.224 2.066 ( 0.682 -2.789 0.263) 2.883 2.080 ( -0.606 -3.886 -0.360) 3.949 2.121 ( -0.050 -1.924 -0.853) 2.105 2.134 ( -1.638 0.135 -0.749) 1.806 2.184 ( 0.275 -1.452 -2.537) 2.936 2.190 ( -0.410 -0.940 -1.724) 2.006 2.216 ( 1.149 0.352 -0.213) 1.220 2.226 ( 0.291 0.073 -0.369) 0.476 2.247 ( 0.810 0.659 -1.584) 1.898 2.267 ( -1.063 1.396 -2.300) 2.893 2.327 ( 1.771 -2.009 -1.892) 3.279 2.332 ( 2.259 3.531 1.593) 4.485 2.346 ( -0.302 0.410 0.245) 0.565 2.366 ( -0.459 1.614 0.345) 1.714 2.465 ( -0.384 0.189 2.594) 2.629 2.494 ( -3.177 -0.853 3.085) 4.510 2.530 ( 0.655 1.915 0.088) 2.026 2.564 ( -2.860 0.610 1.894) 3.484 2.604 ( 1.094 0.037 1.323) 1.717 2.616 ( 2.510 1.764 1.137) 3.272 2.620 ( 0.954 0.396 0.535) 1.164 2.664 ( -1.288 -1.256 2.890) 3.404 2.688 ( -1.211 -1.184 1.374) 2.181 2.703 ( -1.984 -0.981 0.764) 2.341 2.731 ( 0.180 -2.718 -1.346) 3.039 2.742 ( 0.102 -1.809 -1.051) 2.095 2.763 ( 2.297 0.012 1.111) 2.552 2.809 ( -1.508 0.348 0.802) 1.743 2.847 ( 1.319 -2.916 -1.983) 3.765 2.861 ( -0.170 -2.981 -2.101) 3.651 2.909 ( 1.579 1.386 -0.119) 2.104 2.942 ( -0.843 -1.877 -2.630) 3.339 2.961 ( 1.039 1.150 -0.242) 1.569 2.982 ( -0.978 1.554 0.692) 1.962 2.990 ( 0.047 1.655 -0.624) 1.769 3.001 ( -0.750 1.033 -2.047) 2.413 3.051 ( 0.690 1.392 -1.462) 2.133 3.058 ( 0.929 2.062 -2.154) 3.123 3.080 ( 1.241 1.542 -0.676) 2.091 3.121 ( -1.231 1.315 -2.129) 2.789 3.147 ( 1.380 3.645 -0.101) 3.899 3.168 ( 0.431 2.338 0.247) 2.390 3.219 ( 1.013 0.670 2.295) 2.596 3.228 ( 1.296 0.415 0.301) 1.394 3.258 ( -0.015 -0.983 1.790) 2.042 3.270 ( -0.224 -1.334 0.843) 1.594 3.284 ( -3.614 0.947 -1.048) 3.881 3.301 ( -2.449 0.612 -1.843) 3.125 3.431 ( 0.701 -1.065 0.033) 1.276 3.453 ( -1.700 -2.134 1.339) 3.039 3.481 ( 1.884 -2.615 -0.513) 3.264 3.512 ( -1.326 -2.253 0.355) 2.638 3.664 ( 2.308 3.364 1.580) 4.375 3.700 ( -1.103 2.828 0.453) 3.069 3.749 ( 1.971 0.276 1.722) 2.632 3.799 ( -2.454 -0.946 0.730) 2.730 3.934 ( 1.926 1.082 1.214) 2.520 3.985 ( -2.873 0.013 0.454) 2.909 4.033 ( 1.621 -2.478 1.580) 3.356 4.061 ( -1.445 -2.931 2.039) 3.852 4.129 ( 2.726 1.808 -0.660) 3.337 4.169 ( 0.098 0.975 -0.938) 1.357 4.198 ( 1.048 0.393 -1.021) 1.515 4.254 ( -3.055 -1.155 -1.297) 3.514 4.334 ( 1.823 3.174 -3.198) 4.861 4.362 ( -1.124 3.139 -3.374) 4.744 4.491 ( 0.665 -2.860 -1.224) 3.181 4.500 ( -0.294 -3.852 -1.403) 4.110 4.652 ( 0.496 2.471 -1.215) 2.798 4.662 ( -0.508 2.116 -1.468) 2.625 4.703 ( 0.252 -0.077 -0.465) 0.534 4.708 ( -0.259 -0.137 -0.584) 0.653 4.730 ( 0.642 -0.300 -0.360) 0.795 4.733 ( 0.235 -0.550 -1.044) 1.203 4.734 ( 0.268 -0.346 -0.883) 0.985 4.759 ( -1.766 -0.335 -0.705) 1.931 4.883 ( -0.003 0.933 2.448) 2.620 4.888 ( -0.781 0.347 2.628) 2.763 4.960 ( 1.555 -2.495 1.448) 3.277 4.979 ( -0.680 -3.785 1.764) 4.231 5.138 ( 0.727 2.582 1.002) 2.863 5.161 ( -1.784 2.303 0.189) 2.919 5.211 ( 1.614 -1.079 -0.857) 2.123 5.219 ( 0.589 -0.385 -1.048) 1.262 5.247 ( 0.099 -0.768 -0.865) 1.161 5.252 ( -1.086 0.032 -1.170) 1.597 5.256 ( 0.912 -0.794 -2.007) 2.343 5.277 ( -0.767 -1.441 -2.251) 2.780 ======================= Grid point 36 (17/30) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 0.000 -2.372 6.564) 6.979 0.657 ( 0.000 2.372 6.564) 6.979 0.747 ( 0.000 -0.406 5.969) 5.982 0.747 ( 0.000 0.406 5.969) 5.982 0.784 ( 0.000 -1.569 6.484) 6.671 0.784 ( 0.000 1.569 6.484) 6.671 0.966 ( 0.000 -4.101 3.254) 5.235 0.966 ( 0.000 4.101 3.254) 5.235 1.030 ( 0.000 -0.937 4.891) 4.980 1.030 ( 0.000 0.937 4.891) 4.980 1.051 ( 0.000 -1.433 3.593) 3.869 1.051 ( 0.000 1.433 3.593) 3.869 1.131 ( 0.000 -2.184 3.357) 4.005 1.131 ( 0.000 2.184 3.357) 4.005 1.214 ( 0.000 -6.093 4.678) 7.682 1.214 ( 0.000 6.093 4.678) 7.682 1.253 ( 0.000 -0.466 1.260) 1.343 1.253 ( 0.000 0.466 1.260) 1.343 1.331 ( 0.000 -0.620 1.355) 1.490 1.331 ( 0.000 0.620 1.355) 1.490 1.367 ( 0.000 -1.481 0.066) 1.482 1.367 ( 0.000 1.481 0.066) 1.482 1.378 ( 0.000 -1.455 -0.129) 1.461 1.378 ( 0.000 1.455 -0.129) 1.461 1.588 ( 0.000 -1.596 -4.375) 4.658 1.588 ( 0.000 1.596 -4.375) 4.658 1.624 ( 0.000 -0.571 -2.607) 2.669 1.624 ( 0.000 0.571 -2.607) 2.669 1.682 ( 0.000 -2.203 -0.981) 2.411 1.682 ( 0.000 2.203 -0.981) 2.411 1.706 ( 0.000 -2.802 0.771) 2.906 1.706 ( 0.000 2.802 0.771) 2.906 1.832 ( 0.000 -1.117 0.524) 1.234 1.832 ( 0.000 1.117 0.524) 1.234 1.871 ( 0.000 -2.129 -2.644) 3.394 1.871 ( 0.000 2.129 -2.644) 3.394 1.889 ( 0.000 -3.717 -1.837) 4.146 1.889 ( 0.000 3.717 -1.837) 4.146 1.936 ( 0.000 -0.573 0.922) 1.085 1.936 ( 0.000 0.573 0.922) 1.085 1.976 ( 0.000 -1.133 -0.689) 1.326 1.976 ( 0.000 1.133 -0.689) 1.326 2.016 ( 0.000 -1.951 -0.023) 1.952 2.016 ( 0.000 1.951 -0.023) 1.952 2.023 ( 0.000 -3.001 0.260) 3.012 2.023 ( 0.000 3.001 0.260) 3.012 2.088 ( 0.000 -1.394 0.336) 1.434 2.088 ( 0.000 1.394 0.336) 1.434 2.197 ( 0.000 -0.761 -1.388) 1.583 2.197 ( 0.000 0.761 -1.388) 1.583 2.225 ( 0.000 -2.521 0.149) 2.526 2.225 ( 0.000 2.521 0.149) 2.526 2.248 ( 0.000 -0.143 -1.006) 1.016 2.248 ( 0.000 0.143 -1.006) 1.016 2.314 ( 0.000 -1.366 -2.312) 2.685 2.314 ( 0.000 1.366 -2.312) 2.685 2.394 ( 0.000 -0.054 1.531) 1.532 2.394 ( 0.000 0.054 1.531) 1.532 2.495 ( 0.000 -0.638 3.371) 3.431 2.495 ( 0.000 0.638 3.371) 3.431 2.572 ( 0.000 -1.364 4.059) 4.282 2.572 ( 0.000 1.364 4.059) 4.282 2.608 ( 0.000 -3.695 -0.472) 3.725 2.608 ( 0.000 3.695 -0.472) 3.725 2.645 ( 0.000 -0.600 2.386) 2.461 2.645 ( 0.000 0.600 2.386) 2.461 2.660 ( 0.000 -0.904 -1.544) 1.789 2.660 ( 0.000 0.904 -1.544) 1.789 2.714 ( 0.000 -0.084 -1.647) 1.649 2.714 ( 0.000 0.084 -1.647) 1.649 2.774 ( 0.000 -1.380 1.892) 2.342 2.774 ( 0.000 1.380 1.892) 2.342 2.868 ( 0.000 -2.249 -2.507) 3.368 2.868 ( 0.000 2.249 -2.507) 3.368 2.911 ( 0.000 -1.539 -3.228) 3.576 2.911 ( 0.000 1.539 -3.228) 3.576 2.970 ( 0.000 -2.092 -0.785) 2.234 2.970 ( 0.000 2.092 -0.785) 2.234 3.004 ( 0.000 -0.678 -0.018) 0.678 3.004 ( 0.000 0.678 -0.018) 0.678 3.054 ( 0.000 -0.653 -0.315) 0.725 3.054 ( 0.000 0.653 -0.315) 0.725 3.122 ( 0.000 -2.325 -0.707) 2.430 3.122 ( 0.000 2.325 -0.707) 2.430 3.170 ( 0.000 -1.886 -0.287) 1.908 3.170 ( 0.000 1.886 -0.287) 1.908 3.236 ( 0.000 -1.020 0.405) 1.097 3.236 ( 0.000 1.020 0.405) 1.097 3.250 ( 0.000 -0.547 0.131) 0.562 3.250 ( 0.000 0.547 0.131) 0.562 3.343 ( 0.000 -1.717 -0.405) 1.764 3.343 ( 0.000 1.717 -0.405) 1.764 3.421 ( 0.000 -0.016 -0.828) 0.829 3.421 ( 0.000 0.016 -0.828) 0.829 3.477 ( 0.000 -2.304 1.717) 2.873 3.477 ( 0.000 2.304 1.717) 2.873 3.704 ( 0.000 -1.825 1.304) 2.243 3.704 ( 0.000 1.825 1.304) 2.243 3.773 ( 0.000 -1.879 0.390) 1.919 3.773 ( 0.000 1.879 0.390) 1.919 3.964 ( 0.000 -2.068 1.442) 2.521 3.964 ( 0.000 2.068 1.442) 2.521 4.029 ( 0.000 -1.232 1.588) 2.010 4.029 ( 0.000 1.232 1.588) 2.010 4.128 ( 0.000 -1.089 -0.133) 1.097 4.128 ( 0.000 1.089 -0.133) 1.097 4.253 ( 0.000 -1.693 -1.485) 2.252 4.253 ( 0.000 1.693 -1.485) 2.252 4.391 ( 0.000 -3.394 -2.137) 4.011 4.391 ( 0.000 3.394 -2.137) 4.011 4.443 ( 0.000 -1.141 -3.229) 3.425 4.443 ( 0.000 1.141 -3.229) 3.425 4.689 ( 0.000 -0.788 -1.228) 1.459 4.689 ( 0.000 0.788 -1.228) 1.459 4.700 ( 0.000 -0.656 -1.610) 1.739 4.700 ( 0.000 0.656 -1.610) 1.739 4.716 ( 0.000 -0.243 -0.093) 0.260 4.716 ( 0.000 0.243 -0.093) 0.260 4.754 ( 0.000 -1.566 0.091) 1.569 4.754 ( 0.000 1.566 0.091) 1.569 4.902 ( 0.000 -0.395 2.101) 2.138 4.902 ( 0.000 0.395 2.101) 2.138 4.923 ( 0.000 -1.471 2.258) 2.695 4.923 ( 0.000 1.471 2.258) 2.695 5.172 ( 0.000 -1.265 -0.285) 1.297 5.172 ( 0.000 1.265 -0.285) 1.297 5.214 ( 0.000 -0.794 -0.716) 1.069 5.214 ( 0.000 0.794 -0.716) 1.069 5.229 ( 0.000 -1.616 -0.884) 1.842 5.229 ( 0.000 1.616 -0.884) 1.842 5.263 ( 0.000 -0.324 -1.680) 1.711 5.263 ( 0.000 0.324 -1.680) 1.711 ======================= Grid point 38 (18/30) ======================= q-point: ( 0.33 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 37 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 2.438 -2.099 6.490) 7.243 0.680 ( 2.438 2.099 6.490) 7.243 0.725 ( -2.378 -1.261 6.135) 6.699 0.725 ( -2.378 1.261 6.135) 6.699 0.827 ( 4.519 -3.916 6.110) 8.549 0.827 ( 4.519 3.916 6.110) 8.549 0.916 ( -5.109 -4.534 4.867) 8.387 0.916 ( -5.109 4.534 4.867) 8.387 1.034 ( 1.309 -1.880 3.235) 3.965 1.034 ( 1.309 1.880 3.235) 3.965 1.055 ( -0.603 -2.518 2.507) 3.604 1.055 ( -0.603 2.518 2.507) 3.604 1.152 ( 2.228 -3.425 4.273) 5.913 1.152 ( 2.228 3.425 4.273) 5.913 1.194 ( -2.186 -5.146 4.388) 7.108 1.194 ( -2.186 5.146 4.388) 7.108 1.273 ( 1.878 -0.781 1.698) 2.649 1.273 ( 1.878 0.781 1.698) 2.649 1.309 ( -2.113 -0.204 1.895) 2.846 1.309 ( -2.113 0.204 1.895) 2.846 1.370 ( 0.351 -1.373 -0.287) 1.446 1.370 ( 0.351 1.373 -0.287) 1.446 1.376 ( -0.297 -1.415 -0.059) 1.447 1.376 ( -0.297 1.415 -0.059) 1.447 1.600 ( 1.162 -1.416 -3.936) 4.341 1.600 ( 1.162 1.416 -3.936) 4.341 1.618 ( -0.780 -0.929 -3.084) 3.314 1.618 ( -0.780 0.929 -3.084) 3.314 1.689 ( 0.671 -2.065 -0.686) 2.277 1.689 ( 0.671 2.065 -0.686) 2.277 1.701 ( -0.582 -2.344 0.206) 2.424 1.701 ( -0.582 2.344 0.206) 2.424 1.845 ( 1.356 -1.880 0.071) 2.319 1.845 ( 1.356 1.880 0.071) 2.319 1.871 ( -1.187 -0.173 -1.488) 1.911 1.871 ( -1.187 0.173 -1.488) 1.911 1.886 ( 1.119 -4.102 -1.561) 4.530 1.886 ( 1.119 4.102 -1.561) 4.530 1.919 ( -2.054 -2.476 -0.283) 3.229 1.919 ( -2.054 2.476 -0.283) 3.229 1.975 ( 0.757 -1.524 0.231) 1.717 1.975 ( 0.757 1.524 0.231) 1.717 1.997 ( -1.491 -2.491 0.514) 2.949 1.997 ( -1.491 2.491 0.514) 2.949 2.048 ( 1.850 -2.452 -0.532) 3.117 2.048 ( 1.850 2.452 -0.532) 3.117 2.077 ( -1.295 -1.798 -0.197) 2.224 2.077 ( -1.295 1.798 -0.197) 2.224 2.203 ( 0.685 -1.322 -0.911) 1.746 2.203 ( 0.685 1.322 -0.911) 1.746 2.217 ( -0.808 -2.008 0.030) 2.165 2.217 ( -0.808 2.008 0.030) 2.165 2.270 ( 2.282 -1.997 -1.565) 3.413 2.270 ( 2.282 1.997 -1.565) 3.413 2.305 ( -1.397 -2.306 -2.169) 3.460 2.305 ( -1.397 2.306 -2.169) 3.460 2.419 ( 2.759 -0.590 2.299) 3.640 2.419 ( 2.759 0.590 2.299) 3.640 2.470 ( -2.673 -0.510 2.593) 3.759 2.470 ( -2.673 0.510 2.593) 3.759 2.569 ( 0.195 -2.976 4.241) 5.185 2.569 ( 0.195 2.976 4.241) 5.185 2.590 ( -2.041 -2.283 3.421) 4.591 2.590 ( -2.041 2.283 3.421) 4.591 2.645 ( 1.649 -1.696 -1.826) 2.989 2.645 ( 1.649 1.696 -1.826) 2.989 2.674 ( -0.758 -2.485 -2.490) 3.598 2.674 ( -0.758 2.485 -2.490) 3.598 2.719 ( 1.561 -1.885 0.193) 2.455 2.719 ( 1.561 1.885 0.193) 2.455 2.757 ( -2.138 -2.773 0.788) 3.589 2.757 ( -2.138 2.773 0.788) 3.589 2.875 ( 1.114 -2.807 -2.171) 3.719 2.875 ( 1.114 2.807 -2.171) 3.719 2.897 ( -1.069 -2.535 -2.684) 3.844 2.897 ( -1.069 2.535 -2.684) 3.844 2.994 ( 1.198 -1.297 -0.337) 1.798 2.994 ( 1.198 1.297 -0.337) 1.798 3.006 ( -0.019 -0.589 -0.680) 0.900 3.006 ( -0.019 0.589 -0.680) 0.900 3.078 ( 2.822 -0.497 -0.281) 2.879 3.078 ( 2.822 0.497 -0.281) 2.879 3.128 ( -1.695 -1.833 -0.871) 2.645 3.128 ( -1.695 1.834 -0.871) 2.645 3.180 ( 3.018 -1.367 0.746) 3.396 3.180 ( 3.018 1.367 0.746) 3.396 3.228 ( -1.302 -2.079 0.446) 2.493 3.228 ( -1.302 2.079 0.446) 2.493 3.255 ( 0.863 -1.201 -0.363) 1.523 3.255 ( 0.863 1.201 -0.363) 1.523 3.299 ( -4.017 -1.774 -0.732) 4.452 3.299 ( -4.017 1.774 -0.732) 4.452 3.432 ( 1.241 -1.519 -0.151) 1.967 3.432 ( 1.241 1.519 -0.151) 1.967 3.459 ( -1.709 -2.368 1.014) 3.091 3.459 ( -1.709 2.368 1.014) 3.091 3.727 ( 2.233 -2.014 1.180) 3.230 3.727 ( 2.233 2.014 1.180) 3.230 3.763 ( -1.493 -2.284 0.611) 2.796 3.763 ( -1.493 2.284 0.611) 2.796 3.972 ( 1.381 -2.272 1.752) 3.184 3.972 ( 1.381 2.272 1.752) 3.184 4.007 ( -2.171 -1.651 1.710) 3.219 4.007 ( -2.171 1.651 1.710) 3.219 4.163 ( 3.421 -1.304 -0.694) 3.727 4.163 ( 3.421 1.304 -0.694) 3.727 4.223 ( -3.073 -1.715 -1.285) 3.746 4.223 ( -3.073 1.715 -1.285) 3.746 4.410 ( 1.650 -2.801 -2.387) 4.033 4.410 ( 1.650 2.801 -2.387) 4.033 4.434 ( -1.036 -1.754 -2.922) 3.562 4.434 ( -1.036 1.754 -2.922) 3.562 4.691 ( 0.256 -0.779 -1.335) 1.567 4.691 ( 0.256 0.779 -1.335) 1.567 4.697 ( -0.314 -0.725 -1.528) 1.720 4.697 ( -0.314 0.725 -1.528) 1.720 4.723 ( 0.827 -0.119 0.015) 0.835 4.723 ( 0.827 0.119 0.015) 0.835 4.742 ( -1.186 -0.944 0.142) 1.523 4.742 ( -1.186 0.944 0.142) 1.523 4.909 ( 0.691 -1.057 2.095) 2.446 4.909 ( 0.691 1.057 2.095) 2.446 4.920 ( -0.436 -1.313 2.176) 2.579 4.920 ( -0.436 1.313 2.176) 2.579 5.182 ( 1.070 -1.657 -0.409) 2.015 5.182 ( 1.070 1.657 -0.409) 2.015 5.202 ( -1.096 -1.449 -0.574) 1.906 5.202 ( -1.096 1.449 -0.574) 1.906 5.241 ( 0.935 -0.411 -1.175) 1.557 5.241 ( 0.935 0.411 -1.175) 1.557 5.256 ( -0.746 -0.505 -1.535) 1.780 5.256 ( -0.746 0.505 -1.535) 1.780 ======================= Grid point 45 (19/30) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 0.000 0.000 10.032) 10.032 0.767 ( 0.000 0.000 8.096) 8.096 0.804 ( 0.000 0.000 3.074) 3.074 0.830 ( 0.000 0.000 4.680) 4.680 0.974 ( 0.000 0.000 3.161) 3.161 0.994 ( 0.000 0.000 0.357) 0.357 1.046 ( 0.000 0.000 0.745) 0.745 1.065 ( 0.000 0.000 3.792) 3.792 1.077 ( 0.000 0.000 5.025) 5.025 1.078 ( 0.000 0.000 1.060) 1.060 1.104 ( 0.000 0.000 -0.939) 0.939 1.136 ( 0.000 0.000 -1.470) 1.470 1.139 ( 0.000 0.000 1.029) 1.029 1.198 ( 0.000 0.000 -0.999) 0.999 1.212 ( 0.000 0.000 2.709) 2.709 1.260 ( 0.000 0.000 4.215) 4.215 1.272 ( 0.000 0.000 6.144) 6.144 1.316 ( 0.000 0.000 -0.037) 0.037 1.324 ( 0.000 0.000 0.807) 0.807 1.342 ( 0.000 0.000 3.313) 3.313 1.410 ( 0.000 0.000 -0.054) 0.054 1.413 ( 0.000 0.000 7.143) 7.143 1.433 ( 0.000 0.000 5.390) 5.390 1.455 ( 0.000 0.000 -2.662) 2.662 1.488 ( 0.000 0.000 -4.418) 4.418 1.518 ( 0.000 0.000 -3.876) 3.876 1.577 ( 0.000 0.000 0.204) 0.204 1.585 ( 0.000 0.000 1.813) 1.813 1.622 ( 0.000 0.000 0.078) 0.078 1.623 ( 0.000 0.000 -0.147) 0.147 1.650 ( 0.000 0.000 -0.473) 0.473 1.669 ( 0.000 0.000 0.673) 0.673 1.683 ( 0.000 0.000 -1.824) 1.824 1.743 ( 0.000 0.000 1.123) 1.123 1.804 ( 0.000 0.000 2.810) 2.810 1.836 ( 0.000 0.000 -3.043) 3.043 1.843 ( 0.000 0.000 -2.904) 2.904 1.884 ( 0.000 0.000 -1.061) 1.061 2.007 ( 0.000 0.000 1.686) 1.686 2.015 ( 0.000 0.000 -0.346) 0.346 2.029 ( 0.000 0.000 1.661) 1.661 2.039 ( 0.000 0.000 -1.070) 1.070 2.060 ( 0.000 0.000 1.507) 1.507 2.063 ( 0.000 0.000 0.232) 0.232 2.069 ( 0.000 0.000 -0.328) 0.328 2.107 ( 0.000 0.000 -2.258) 2.258 2.121 ( 0.000 0.000 -2.876) 2.876 2.123 ( 0.000 0.000 -2.587) 2.587 2.135 ( 0.000 0.000 -1.766) 1.766 2.151 ( 0.000 0.000 -2.466) 2.466 2.171 ( 0.000 0.000 -1.858) 1.858 2.192 ( 0.000 0.000 2.712) 2.712 2.199 ( 0.000 0.000 -3.865) 3.865 2.213 ( 0.000 0.000 0.970) 0.970 2.299 ( 0.000 0.000 -2.241) 2.241 2.321 ( 0.000 0.000 2.741) 2.741 2.348 ( 0.000 0.000 -3.042) 3.042 2.374 ( 0.000 0.000 0.813) 0.813 2.493 ( 0.000 0.000 0.731) 0.731 2.517 ( 0.000 0.000 -0.930) 0.930 2.552 ( 0.000 0.000 0.255) 0.255 2.553 ( 0.000 0.000 3.129) 3.129 2.616 ( 0.000 0.000 1.151) 1.151 2.619 ( 0.000 0.000 -2.026) 2.026 2.644 ( 0.000 0.000 0.231) 0.231 2.685 ( 0.000 0.000 -2.416) 2.416 2.726 ( 0.000 0.000 3.845) 3.845 2.729 ( 0.000 0.000 3.659) 3.659 2.765 ( 0.000 0.000 3.577) 3.577 2.790 ( 0.000 0.000 4.558) 4.558 2.815 ( 0.000 0.000 0.746) 0.746 2.833 ( 0.000 0.000 1.282) 1.282 2.850 ( 0.000 0.000 -3.689) 3.689 2.884 ( 0.000 0.000 -3.531) 3.531 2.901 ( 0.000 0.000 -2.578) 2.578 2.928 ( 0.000 0.000 -1.941) 1.941 2.941 ( 0.000 0.000 -1.993) 1.993 2.943 ( 0.000 0.000 -1.012) 1.012 2.954 ( 0.000 0.000 -1.450) 1.450 2.956 ( 0.000 0.000 1.021) 1.021 2.978 ( 0.000 0.000 0.857) 0.857 3.023 ( 0.000 0.000 -1.880) 1.880 3.031 ( 0.000 0.000 -0.401) 0.401 3.055 ( 0.000 0.000 -1.018) 1.018 3.071 ( 0.000 0.000 -0.570) 0.570 3.099 ( 0.000 0.000 -1.489) 1.489 3.262 ( 0.000 0.000 -1.260) 1.260 3.262 ( 0.000 0.000 4.693) 4.693 3.263 ( 0.000 0.000 -2.783) 2.783 3.309 ( 0.000 0.000 2.853) 2.853 3.309 ( 0.000 0.000 1.055) 1.055 3.316 ( 0.000 0.000 1.218) 1.218 3.432 ( 0.000 0.000 0.686) 0.686 3.468 ( 0.000 0.000 -0.771) 0.771 3.558 ( 0.000 0.000 0.701) 0.701 3.559 ( 0.000 0.000 1.079) 1.079 3.632 ( 0.000 0.000 1.490) 1.490 3.662 ( 0.000 0.000 -0.581) 0.581 3.769 ( 0.000 0.000 2.566) 2.566 3.841 ( 0.000 0.000 -0.132) 0.132 3.939 ( 0.000 0.000 1.755) 1.755 4.014 ( 0.000 0.000 1.390) 1.390 4.057 ( 0.000 0.000 -2.404) 2.404 4.068 ( 0.000 0.000 1.597) 1.597 4.132 ( 0.000 0.000 -1.277) 1.277 4.140 ( 0.000 0.000 -2.766) 2.766 4.165 ( 0.000 0.000 2.391) 2.391 4.225 ( 0.000 0.000 -1.122) 1.122 4.260 ( 0.000 0.000 -2.359) 2.359 4.272 ( 0.000 0.000 -3.020) 3.020 4.532 ( 0.000 0.000 0.721) 0.721 4.558 ( 0.000 0.000 -0.525) 0.525 4.581 ( 0.000 0.000 -0.992) 0.992 4.592 ( 0.000 0.000 -1.567) 1.567 4.698 ( 0.000 0.000 -0.013) 0.013 4.708 ( 0.000 0.000 -0.240) 0.240 4.716 ( 0.000 0.000 -0.870) 0.870 4.717 ( 0.000 0.000 -0.718) 0.718 4.721 ( 0.000 0.000 -0.127) 0.127 4.742 ( 0.000 0.000 -1.295) 1.295 4.913 ( 0.000 0.000 1.646) 1.646 4.938 ( 0.000 0.000 0.120) 0.120 4.980 ( 0.000 0.000 2.137) 2.137 5.063 ( 0.000 0.000 -1.783) 1.783 5.122 ( 0.000 0.000 2.101) 2.101 5.179 ( 0.000 0.000 -0.860) 0.860 5.182 ( 0.000 0.000 1.358) 1.358 5.203 ( 0.000 0.000 -0.408) 0.408 5.208 ( 0.000 0.000 -0.998) 0.998 5.241 ( 0.000 0.000 -1.560) 1.560 5.242 ( 0.000 0.000 -1.148) 1.148 5.258 ( 0.000 0.000 -1.838) 1.838 ======================= Grid point 46 (20/30) ======================= q-point: ( 0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 3.387 0.000 8.370) 9.029 0.768 ( -3.629 0.000 5.028) 6.201 0.781 ( 1.540 0.000 7.260) 7.421 0.812 ( -1.812 0.000 5.558) 5.846 0.987 ( 1.088 0.000 1.947) 2.230 0.997 ( 0.050 0.000 0.430) 0.433 1.049 ( 0.673 0.000 0.874) 1.104 1.062 ( -0.132 0.000 4.232) 4.235 1.065 ( -0.368 0.000 3.953) 3.971 1.076 ( -2.278 0.000 0.118) 2.281 1.102 ( 1.283 0.000 0.791) 1.507 1.118 ( -0.589 0.000 -0.408) 0.716 1.164 ( 1.143 0.000 0.966) 1.496 1.184 ( -1.247 0.000 0.640) 1.401 1.246 ( 2.811 0.000 2.707) 3.903 1.275 ( 1.123 0.000 3.952) 4.109 1.287 ( 1.866 0.000 4.527) 4.896 1.295 ( -1.253 0.000 0.547) 1.367 1.317 ( -1.509 0.000 0.308) 1.540 1.325 ( -1.961 0.000 3.047) 3.623 1.413 ( 0.481 0.000 6.495) 6.513 1.424 ( 1.468 0.000 -0.519) 1.557 1.427 ( -0.764 0.000 5.576) 5.628 1.447 ( -1.006 0.000 -1.873) 2.126 1.493 ( 0.640 0.000 -4.414) 4.460 1.508 ( -0.946 0.000 -4.082) 4.190 1.590 ( 1.234 0.000 0.051) 1.235 1.599 ( 1.427 0.000 1.724) 2.238 1.612 ( -1.172 0.000 -0.292) 1.208 1.621 ( -0.635 0.000 0.685) 0.934 1.650 ( 0.458 0.000 -0.992) 1.092 1.669 ( -1.340 0.000 -1.655) 2.129 1.686 ( 1.896 0.000 1.208) 2.248 1.723 ( -2.005 0.000 1.320) 2.401 1.811 ( 0.680 0.000 0.433) 0.806 1.828 ( -1.227 0.000 -1.924) 2.282 1.852 ( 1.499 0.000 -1.603) 2.195 1.876 ( -1.042 0.000 -1.196) 1.586 2.014 ( 0.933 0.000 1.294) 1.595 2.022 ( 0.676 0.000 -0.668) 0.951 2.034 ( -0.594 0.000 -0.954) 1.124 2.035 ( 0.309 0.000 0.881) 0.934 2.044 ( -1.406 0.000 0.373) 1.455 2.058 ( -1.036 0.000 -0.455) 1.132 2.071 ( 1.061 0.000 0.615) 1.226 2.093 ( -1.497 0.000 -1.065) 1.837 2.116 ( 0.531 0.000 -2.484) 2.540 2.121 ( 0.298 0.000 -1.941) 1.964 2.131 ( -0.673 0.000 -1.898) 2.014 2.140 ( -1.983 0.000 -1.806) 2.682 2.177 ( 1.548 0.000 -3.279) 3.626 2.198 ( -0.676 0.000 -3.819) 3.878 2.206 ( 1.480 0.000 2.404) 2.823 2.222 ( 0.010 0.000 1.381) 1.381 2.317 ( 1.832 0.000 -2.544) 3.135 2.343 ( -0.822 0.000 -2.941) 3.053 2.351 ( 3.015 0.000 2.709) 4.054 2.389 ( 0.082 0.000 1.654) 1.656 2.469 ( -0.551 0.000 0.236) 0.599 2.499 ( -2.375 0.000 -0.931) 2.551 2.548 ( 0.077 0.000 2.983) 2.984 2.560 ( -0.211 0.000 0.817) 0.844 2.590 ( -0.581 0.000 2.559) 2.624 2.609 ( -1.254 0.000 -0.210) 1.271 2.659 ( 0.655 0.000 -2.125) 2.224 2.674 ( -0.974 0.000 -3.125) 3.273 2.734 ( 0.311 0.000 3.541) 3.554 2.737 ( -0.851 0.000 2.699) 2.830 2.740 ( 1.636 0.000 3.852) 4.185 2.775 ( -1.941 0.000 2.473) 3.143 2.839 ( 1.152 0.000 -2.020) 2.325 2.855 ( 3.533 0.000 0.687) 3.600 2.875 ( -2.798 0.000 -3.175) 4.232 2.898 ( -0.376 0.000 -3.114) 3.137 2.901 ( 2.056 0.000 -0.414) 2.097 2.921 ( -0.452 0.000 -1.870) 1.924 2.930 ( 2.046 0.000 0.777) 2.189 2.932 ( 0.851 0.000 -0.319) 0.909 2.956 ( -0.440 0.000 -0.047) 0.442 2.969 ( -0.944 0.000 0.268) 0.982 2.984 ( 0.862 0.000 0.292) 0.910 3.023 ( -3.267 0.000 -0.363) 3.287 3.024 ( 0.400 0.000 -0.921) 1.004 3.034 ( -0.441 0.000 -0.438) 0.622 3.110 ( 4.452 0.000 -0.298) 4.462 3.130 ( 3.020 0.000 -1.406) 3.331 3.222 ( -3.863 0.000 -1.738) 4.236 3.226 ( -3.595 0.000 -2.984) 4.672 3.267 ( 0.891 0.000 3.694) 3.800 3.292 ( -1.662 0.000 2.749) 3.212 3.307 ( 0.281 0.000 0.906) 0.949 3.315 ( -0.422 0.000 0.701) 0.818 3.457 ( 2.481 0.000 0.731) 2.586 3.485 ( 0.849 0.000 -0.571) 1.024 3.527 ( -1.652 0.000 1.006) 1.934 3.545 ( -1.966 0.000 0.195) 1.976 3.652 ( 1.645 0.000 1.282) 2.086 3.667 ( 0.043 0.000 0.094) 0.103 3.780 ( 1.539 0.000 1.863) 2.417 3.819 ( -2.396 0.000 0.231) 2.408 3.948 ( 1.678 0.000 1.635) 2.343 3.991 ( -2.650 0.000 0.707) 2.742 4.079 ( 2.438 0.000 -1.604) 2.918 4.097 ( 2.832 0.000 1.861) 3.389 4.121 ( -2.026 0.000 -1.953) 2.814 4.144 ( -2.133 0.000 2.285) 3.126 4.170 ( 3.629 0.000 -1.545) 3.944 4.233 ( -3.019 0.000 -2.129) 3.694 4.242 ( 1.507 0.000 -2.067) 2.558 4.264 ( -0.929 0.000 -2.820) 2.969 4.539 ( 0.701 0.000 0.278) 0.754 4.552 ( -0.667 0.000 -0.338) 0.748 4.583 ( 0.298 0.000 -1.134) 1.172 4.589 ( -0.321 0.000 -1.419) 1.455 4.700 ( 0.328 0.000 -0.010) 0.328 4.707 ( -0.263 0.000 -0.111) 0.286 4.717 ( 0.051 0.000 -0.847) 0.848 4.717 ( 0.018 0.000 -0.772) 0.772 4.723 ( 0.441 0.000 -0.498) 0.665 4.735 ( -0.727 0.000 -1.092) 1.312 4.915 ( 0.336 0.000 1.746) 1.778 4.926 ( -0.838 0.000 1.437) 1.664 5.005 ( 2.233 0.000 0.556) 2.301 5.043 ( -1.978 0.000 -0.902) 2.174 5.129 ( 0.843 0.000 1.846) 2.029 5.150 ( -1.570 0.000 1.134) 1.936 5.210 ( 0.897 0.000 -0.497) 1.025 5.211 ( 1.606 0.000 -0.620) 1.721 5.224 ( 0.849 0.000 -1.426) 1.660 5.232 ( -0.454 0.000 -0.940) 1.044 5.233 ( -0.894 0.000 -1.311) 1.587 5.250 ( -1.000 0.000 -1.911) 2.157 ======================= Grid point 48 (21/30) ======================= q-point: ( 0.00 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 0.000 3.268 8.482) 9.090 0.773 ( 0.000 1.170 7.896) 7.982 0.817 ( 0.000 0.639 2.925) 2.994 0.852 ( 0.000 0.833 4.107) 4.191 0.959 ( 0.000 -3.555 2.074) 4.116 0.964 ( 0.000 0.175 2.085) 2.092 1.004 ( 0.000 -4.473 4.457) 6.314 1.050 ( 0.000 -0.520 3.100) 3.144 1.073 ( 0.000 0.921 3.706) 3.818 1.085 ( 0.000 2.158 1.011) 2.383 1.127 ( 0.000 -1.412 -0.258) 1.435 1.130 ( 0.000 -0.427 1.581) 1.638 1.156 ( 0.000 3.623 0.305) 3.636 1.166 ( 0.000 -1.874 1.540) 2.426 1.238 ( 0.000 0.528 0.236) 0.578 1.248 ( 0.000 -0.929 3.651) 3.768 1.276 ( 0.000 -0.415 1.577) 1.631 1.317 ( 0.000 -0.603 2.313) 2.390 1.341 ( 0.000 0.849 1.056) 1.355 1.341 ( 0.000 2.805 3.369) 4.384 1.388 ( 0.000 -2.764 0.656) 2.840 1.403 ( 0.000 -1.812 2.526) 3.109 1.428 ( 0.000 0.087 2.029) 2.031 1.434 ( 0.000 -1.863 1.435) 2.351 1.478 ( 0.000 0.912 -3.575) 3.690 1.516 ( 0.000 0.740 -4.001) 4.069 1.579 ( 0.000 -1.768 -0.986) 2.024 1.590 ( 0.000 -1.749 -2.358) 2.936 1.623 ( 0.000 1.862 -0.254) 1.879 1.658 ( 0.000 1.964 -1.793) 2.660 1.693 ( 0.000 0.987 0.704) 1.213 1.704 ( 0.000 5.146 0.279) 5.154 1.707 ( 0.000 5.354 0.203) 5.358 1.744 ( 0.000 -1.284 -2.073) 2.439 1.798 ( 0.000 0.162 1.334) 1.344 1.861 ( 0.000 1.451 -1.881) 2.376 1.865 ( 0.000 1.585 -2.273) 2.771 1.875 ( 0.000 -0.813 -2.160) 2.308 1.984 ( 0.000 -1.541 2.295) 2.764 1.995 ( 0.000 -2.199 2.296) 3.179 1.995 ( 0.000 -1.704 1.393) 2.201 2.026 ( 0.000 -0.699 2.281) 2.386 2.047 ( 0.000 -0.889 -0.169) 0.905 2.049 ( 0.000 -1.467 0.804) 1.673 2.061 ( 0.000 -1.098 -0.228) 1.121 2.065 ( 0.000 -4.810 -0.263) 4.817 2.119 ( 0.000 0.499 -1.550) 1.629 2.124 ( 0.000 -1.895 -2.097) 2.827 2.130 ( 0.000 -0.732 -0.943) 1.194 2.158 ( 0.000 1.304 -3.707) 3.930 2.201 ( 0.000 -0.905 0.266) 0.944 2.204 ( 0.000 1.807 -1.859) 2.592 2.206 ( 0.000 2.771 -2.043) 3.443 2.237 ( 0.000 1.510 0.132) 1.516 2.261 ( 0.000 -1.609 -1.769) 2.391 2.315 ( 0.000 -1.732 -2.253) 2.842 2.349 ( 0.000 3.333 2.736) 4.312 2.407 ( 0.000 3.084 1.292) 3.343 2.511 ( 0.000 1.956 -0.438) 2.004 2.535 ( 0.000 -1.094 3.448) 3.617 2.536 ( 0.000 1.925 -1.775) 2.619 2.596 ( 0.000 1.534 0.144) 1.540 2.619 ( 0.000 0.067 0.178) 0.190 2.644 ( 0.000 -0.793 1.579) 1.767 2.653 ( 0.000 1.394 0.754) 1.585 2.684 ( 0.000 0.030 -0.397) 0.398 2.714 ( 0.000 -1.650 3.471) 3.843 2.732 ( 0.000 -1.361 1.871) 2.314 2.751 ( 0.000 -2.391 1.106) 2.635 2.765 ( 0.000 -1.436 2.700) 3.058 2.787 ( 0.000 -3.807 -1.074) 3.956 2.798 ( 0.000 0.135 -1.108) 1.116 2.819 ( 0.000 -0.112 1.196) 1.201 2.860 ( 0.000 0.634 0.339) 0.719 2.874 ( 0.000 -2.072 -2.296) 3.093 2.884 ( 0.000 -2.349 0.195) 2.357 2.940 ( 0.000 -0.535 -0.904) 1.051 2.954 ( 0.000 0.862 -1.854) 2.044 2.978 ( 0.000 -0.117 -1.071) 1.077 2.985 ( 0.000 1.117 -2.318) 2.573 3.005 ( 0.000 2.016 -0.777) 2.160 3.011 ( 0.000 3.178 -2.271) 3.906 3.065 ( 0.000 1.375 0.300) 1.408 3.091 ( 0.000 1.769 -1.185) 2.129 3.134 ( 0.000 3.192 -0.073) 3.193 3.141 ( 0.000 3.656 -0.917) 3.769 3.239 ( 0.000 -1.265 -0.449) 1.343 3.242 ( 0.000 -0.727 -0.706) 1.013 3.274 ( 0.000 -2.200 0.323) 2.224 3.288 ( 0.000 -1.763 0.523) 1.839 3.308 ( 0.000 1.799 2.124) 2.784 3.343 ( 0.000 0.926 0.881) 1.278 3.419 ( 0.000 -0.645 -0.191) 0.673 3.435 ( 0.000 -2.316 -0.633) 2.400 3.522 ( 0.000 -2.150 1.752) 2.773 3.538 ( 0.000 -1.492 0.658) 1.631 3.672 ( 0.000 3.035 1.348) 3.321 3.702 ( 0.000 2.731 -0.140) 2.735 3.773 ( 0.000 -0.024 1.850) 1.850 3.822 ( 0.000 -1.758 -0.008) 1.758 3.956 ( 0.000 1.587 1.888) 2.466 4.027 ( 0.000 1.015 1.224) 1.590 4.047 ( 0.000 -1.473 1.779) 2.309 4.081 ( 0.000 1.710 -1.539) 2.301 4.096 ( 0.000 -2.038 -0.057) 2.038 4.146 ( 0.000 -0.595 -0.038) 0.596 4.182 ( 0.000 1.458 -1.221) 1.901 4.250 ( 0.000 -1.017 -2.166) 2.393 4.262 ( 0.000 3.421 -1.501) 3.736 4.304 ( 0.000 2.824 -3.184) 4.256 4.463 ( 0.000 -4.183 -0.897) 4.278 4.474 ( 0.000 -5.215 -1.346) 5.386 4.633 ( 0.000 2.575 -0.457) 2.616 4.642 ( 0.000 2.104 -0.956) 2.311 4.690 ( 0.000 -0.663 -0.522) 0.844 4.694 ( 0.000 -0.893 -0.748) 1.165 4.714 ( 0.000 0.059 -0.281) 0.287 4.718 ( 0.000 0.046 -0.156) 0.162 4.732 ( 0.000 0.827 0.069) 0.830 4.754 ( 0.000 0.552 -1.114) 1.243 4.922 ( 0.000 0.819 1.560) 1.762 4.934 ( 0.000 -0.126 0.862) 0.871 4.970 ( 0.000 -0.824 1.985) 2.149 5.009 ( 0.000 -3.113 0.553) 3.161 5.164 ( 0.000 1.650 1.390) 2.157 5.174 ( 0.000 0.295 -0.524) 0.601 5.178 ( 0.000 -0.293 -0.621) 0.686 5.198 ( 0.000 -0.389 -0.639) 0.748 5.201 ( 0.000 -0.494 -1.090) 1.196 5.231 ( 0.000 -0.725 -1.794) 1.935 5.242 ( 0.000 -0.025 -0.693) 0.693 5.251 ( 0.000 -0.609 -1.067) 1.229 ======================= Grid point 49 (22/30) ======================= q-point: ( 0.33 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 2.757 2.868 7.134) 8.168 0.778 ( -1.173 1.636 6.028) 6.355 0.807 ( 0.669 1.436 5.478) 5.702 0.837 ( -1.716 1.622 5.232) 5.741 0.958 ( 0.009 -2.739 2.222) 3.528 0.962 ( -0.302 -2.256 2.260) 3.208 1.025 ( 2.181 -3.197 3.200) 5.021 1.058 ( -0.482 -1.309 3.043) 3.347 1.062 ( -0.237 1.311 2.739) 3.046 1.077 ( -0.749 -0.965 2.286) 2.592 1.123 ( 0.157 2.095 0.249) 2.116 1.137 ( -0.926 3.337 0.381) 3.484 1.141 ( 0.512 -1.647 2.091) 2.711 1.160 ( -1.083 -1.461 1.691) 2.483 1.253 ( 1.394 -1.046 0.211) 1.755 1.264 ( 1.181 -0.833 0.945) 1.727 1.278 ( 0.270 0.038 1.957) 1.976 1.304 ( -1.671 0.777 2.377) 3.008 1.331 ( 0.175 1.847 3.543) 3.999 1.343 ( -0.647 1.337 2.353) 2.783 1.389 ( 0.377 -2.394 0.981) 2.615 1.399 ( -0.489 -2.102 1.386) 2.565 1.430 ( 0.455 -0.824 2.410) 2.587 1.437 ( -0.098 -1.310 2.029) 2.417 1.487 ( 1.014 1.036 -3.827) 4.093 1.507 ( -1.016 1.014 -3.959) 4.211 1.584 ( 0.387 -2.243 -1.566) 2.762 1.589 ( -0.179 -2.098 -2.258) 3.087 1.631 ( 0.909 2.234 -0.415) 2.447 1.649 ( -1.007 2.353 -1.093) 2.783 1.699 ( 0.386 2.756 0.231) 2.792 1.702 ( -0.159 5.222 0.563) 5.254 1.710 ( 0.679 2.858 -0.247) 2.948 1.730 ( -1.307 -0.699 -1.810) 2.340 1.811 ( 1.491 0.499 0.508) 1.652 1.844 ( -2.017 1.187 -0.875) 2.499 1.865 ( 0.489 0.952 -1.857) 2.143 1.873 ( -0.314 -0.005 -2.242) 2.264 1.986 ( 0.287 -1.345 2.223) 2.614 1.993 ( -0.405 -1.678 2.184) 2.783 1.999 ( 0.821 -2.439 1.043) 2.777 2.019 ( -1.007 -2.186 1.076) 2.636 2.040 ( 0.050 -0.774 0.590) 0.974 2.047 ( -0.498 -1.061 0.063) 1.174 2.061 ( 0.574 -2.449 -0.359) 2.541 2.074 ( -0.251 -2.490 -0.531) 2.559 2.103 ( -0.639 -2.118 -0.803) 2.354 2.113 ( -0.993 -1.388 -1.170) 2.070 2.135 ( 1.123 1.634 -1.725) 2.628 2.157 ( -0.821 2.400 -2.312) 3.432 2.199 ( -0.068 1.460 -2.012) 2.487 2.202 ( -0.210 1.299 -1.985) 2.382 2.221 ( 1.336 0.020 0.000) 1.336 2.235 ( -0.294 0.998 -0.296) 1.081 2.285 ( 1.993 -1.583 -1.787) 3.110 2.309 ( -0.771 -1.756 -2.069) 2.821 2.378 ( 2.734 3.085 2.382) 4.762 2.412 ( -0.392 2.806 1.730) 3.320 2.492 ( -0.745 1.538 -0.364) 1.747 2.510 ( -1.764 0.845 -0.901) 2.154 2.550 ( 0.961 0.691 2.381) 2.659 2.579 ( -2.199 0.844 1.512) 2.799 2.621 ( 1.405 1.323 0.406) 1.973 2.646 ( -1.050 0.476 0.855) 1.435 2.664 ( 1.143 1.148 -1.741) 2.378 2.683 ( -0.768 0.898 -1.965) 2.293 2.692 ( 0.875 -2.048 4.367) 4.902 2.724 ( -2.713 0.242 2.677) 3.819 2.752 ( -0.663 -3.359 2.469) 4.221 2.754 ( -0.870 -4.924 1.443) 5.204 2.790 ( 0.923 0.702 0.799) 1.409 2.804 ( -0.152 -0.680 -0.490) 0.852 2.816 ( 2.576 -3.106 -0.448) 4.060 2.858 ( -1.718 -3.419 -0.431) 3.851 2.890 ( 0.804 -1.500 0.520) 1.780 2.892 ( 0.461 -1.100 -1.666) 2.049 2.951 ( 0.402 1.414 -2.676) 3.053 2.957 ( 0.635 0.489 -1.255) 1.489 2.969 ( -0.521 0.959 -1.723) 2.039 2.978 ( -0.710 0.574 -2.115) 2.304 3.031 ( 3.557 3.770 0.376) 5.197 3.041 ( 1.875 2.919 0.454) 3.499 3.075 ( -0.336 2.206 -0.120) 2.234 3.090 ( -0.386 1.687 -1.106) 2.054 3.144 ( 1.598 3.200 -0.229) 3.584 3.161 ( 1.858 3.103 -0.903) 3.728 3.209 ( -2.554 -0.591 -1.100) 2.842 3.223 ( -2.075 0.075 -2.358) 3.142 3.272 ( 0.321 -1.512 1.394) 2.081 3.288 ( -0.022 -1.297 0.802) 1.525 3.291 ( -0.602 -0.709 1.439) 1.714 3.310 ( -3.324 -0.031 0.850) 3.431 3.435 ( 2.044 -1.311 0.488) 2.477 3.458 ( 1.273 -1.679 -0.438) 2.152 3.494 ( -1.691 -2.224 1.313) 3.087 3.517 ( -2.319 -2.056 0.088) 3.100 3.692 ( 1.675 3.079 1.221) 3.712 3.708 ( 0.110 2.992 0.249) 3.004 3.781 ( 1.200 -0.264 1.580) 2.001 3.810 ( -1.561 -1.080 0.305) 1.922 3.964 ( 1.393 1.627 1.917) 2.875 4.002 ( -2.482 1.137 1.204) 2.984 4.067 ( 1.908 -1.865 1.720) 3.174 4.094 ( -0.569 -1.917 0.835) 2.167 4.109 ( 2.257 1.128 -1.032) 2.726 4.154 ( -1.963 0.969 -0.233) 2.202 4.168 ( 2.236 -0.261 -1.980) 2.998 4.222 ( -2.893 -1.051 -2.073) 3.711 4.279 ( 1.456 3.352 -2.128) 4.229 4.299 ( -0.748 3.072 -2.884) 4.279 4.468 ( 0.416 -4.354 -1.052) 4.498 4.473 ( -0.184 -4.871 -1.273) 5.038 4.635 ( 0.222 2.464 -0.595) 2.545 4.639 ( -0.262 2.229 -0.845) 2.398 4.691 ( 0.109 -0.756 -0.580) 0.959 4.693 ( -0.127 -0.880 -0.700) 1.132 4.718 ( 0.416 0.246 -0.190) 0.519 4.726 ( 0.814 0.158 -0.331) 0.893 4.727 ( -0.494 0.615 -0.037) 0.790 4.743 ( -1.025 0.371 -0.834) 1.373 4.924 ( 0.242 0.786 1.713) 1.901 4.930 ( -0.405 0.519 1.625) 1.753 4.984 ( 1.230 -1.682 1.049) 2.333 5.002 ( -0.807 -2.709 0.590) 2.888 5.157 ( -0.202 1.251 0.919) 1.565 5.162 ( -0.688 1.242 0.021) 1.420 5.194 ( 0.910 -1.051 -0.780) 1.594 5.201 ( 0.143 -0.833 -0.862) 1.207 5.219 ( 1.425 -0.434 -1.317) 1.988 5.229 ( -0.031 -0.312 -1.283) 1.320 5.235 ( -0.621 0.117 -0.668) 0.919 5.243 ( -0.959 -0.519 -1.087) 1.540 ======================= Grid point 51 (23/30) ======================= q-point: ( 0.00 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 0.000 -2.229 5.654) 6.078 0.779 ( 0.000 2.229 5.654) 6.078 0.838 ( 0.000 -1.235 2.947) 3.195 0.838 ( 0.000 1.235 2.947) 3.195 0.916 ( 0.000 -1.839 6.839) 7.082 0.916 ( 0.000 1.839 6.839) 7.082 1.017 ( 0.000 -3.210 2.372) 3.992 1.017 ( 0.000 3.210 2.372) 3.992 1.100 ( 0.000 -0.151 1.809) 1.815 1.100 ( 0.000 0.151 1.809) 1.815 1.110 ( 0.000 -2.135 3.409) 4.023 1.110 ( 0.000 2.135 3.409) 4.023 1.189 ( 0.000 -3.778 1.327) 4.005 1.189 ( 0.000 3.778 1.327) 4.005 1.224 ( 0.000 -2.091 -1.261) 2.442 1.224 ( 0.000 2.091 -1.261) 2.442 1.302 ( 0.000 -1.421 1.602) 2.141 1.302 ( 0.000 1.421 1.602) 2.141 1.350 ( 0.000 -0.135 1.283) 1.291 1.350 ( 0.000 0.135 1.283) 1.291 1.382 ( 0.000 -0.683 0.629) 0.929 1.382 ( 0.000 0.683 0.629) 0.929 1.409 ( 0.000 -0.916 2.334) 2.508 1.409 ( 0.000 0.916 2.334) 2.508 1.516 ( 0.000 -2.070 -2.608) 3.330 1.516 ( 0.000 2.070 -2.608) 3.330 1.555 ( 0.000 -1.377 -3.779) 4.022 1.555 ( 0.000 1.377 -3.779) 4.022 1.661 ( 0.000 -1.657 -0.783) 1.833 1.661 ( 0.000 1.657 -0.783) 1.833 1.711 ( 0.000 -1.429 -0.489) 1.510 1.711 ( 0.000 1.429 -0.489) 1.510 1.819 ( 0.000 -0.662 -1.750) 1.871 1.819 ( 0.000 0.662 -1.750) 1.871 1.844 ( 0.000 -4.089 -2.131) 4.611 1.844 ( 0.000 4.089 -2.131) 4.611 1.859 ( 0.000 -3.409 1.260) 3.635 1.859 ( 0.000 3.409 1.260) 3.634 1.931 ( 0.000 -1.990 -1.276) 2.364 1.931 ( 0.000 1.990 -1.276) 2.364 1.990 ( 0.000 -0.717 2.038) 2.160 1.990 ( 0.000 0.717 2.038) 2.160 2.034 ( 0.000 -0.175 1.440) 1.451 2.034 ( 0.000 0.175 1.440) 1.451 2.040 ( 0.000 -0.297 1.179) 1.216 2.040 ( 0.000 0.297 1.179) 1.216 2.085 ( 0.000 -0.599 -0.532) 0.801 2.085 ( 0.000 0.599 -0.532) 0.801 2.173 ( 0.000 -0.355 -0.695) 0.780 2.173 ( 0.000 0.355 -0.695) 0.780 2.215 ( 0.000 -2.086 -1.769) 2.735 2.215 ( 0.000 2.086 -1.769) 2.735 2.232 ( 0.000 -0.889 -0.324) 0.947 2.232 ( 0.000 0.889 -0.324) 0.947 2.275 ( 0.000 -2.452 -1.619) 2.938 2.275 ( 0.000 2.452 -1.619) 2.938 2.438 ( 0.000 -3.008 2.807) 4.114 2.438 ( 0.000 3.008 2.807) 4.114 2.538 ( 0.000 -2.324 0.626) 2.407 2.538 ( 0.000 2.324 0.626) 2.407 2.580 ( 0.000 -4.365 -1.559) 4.635 2.580 ( 0.000 4.365 -1.559) 4.635 2.611 ( 0.000 -0.634 -0.698) 0.943 2.611 ( 0.000 0.634 -0.698) 0.943 2.664 ( 0.000 -1.303 2.817) 3.104 2.664 ( 0.000 1.303 2.817) 3.104 2.702 ( 0.000 -1.163 1.748) 2.099 2.702 ( 0.000 1.163 1.748) 2.099 2.712 ( 0.000 -1.813 1.718) 2.498 2.712 ( 0.000 1.813 1.718) 2.498 2.812 ( 0.000 -1.034 -0.389) 1.105 2.812 ( 0.000 1.034 -0.389) 1.105 2.835 ( 0.000 -1.196 -0.062) 1.198 2.835 ( 0.000 1.196 -0.062) 1.198 2.858 ( 0.000 -0.878 -0.064) 0.881 2.858 ( 0.000 0.878 -0.064) 0.881 2.943 ( 0.000 -0.969 -2.170) 2.377 2.943 ( 0.000 0.969 -2.170) 2.377 2.986 ( 0.000 -0.508 -1.377) 1.468 2.986 ( 0.000 0.508 -1.377) 1.468 3.058 ( 0.000 -1.238 0.538) 1.349 3.058 ( 0.000 1.238 0.538) 1.349 3.092 ( 0.000 -2.431 -2.008) 3.153 3.092 ( 0.000 2.431 -2.008) 3.153 3.176 ( 0.000 -1.896 0.466) 1.953 3.176 ( 0.000 1.896 0.466) 1.953 3.235 ( 0.000 -0.296 -0.551) 0.625 3.235 ( 0.000 0.296 -0.551) 0.625 3.241 ( 0.000 -1.786 -0.791) 1.953 3.241 ( 0.000 1.786 -0.791) 1.954 3.342 ( 0.000 -0.740 0.391) 0.837 3.342 ( 0.000 0.740 0.391) 0.837 3.408 ( 0.000 -0.251 -0.442) 0.508 3.408 ( 0.000 0.251 -0.442) 0.508 3.510 ( 0.000 -0.918 1.490) 1.750 3.510 ( 0.000 0.918 1.490) 1.750 3.730 ( 0.000 -1.628 1.283) 2.073 3.730 ( 0.000 1.628 1.283) 2.073 3.777 ( 0.000 -1.942 0.001) 1.942 3.777 ( 0.000 1.942 0.001) 1.942 4.000 ( 0.000 -2.464 2.305) 3.374 4.000 ( 0.000 2.464 2.305) 3.374 4.057 ( 0.000 -1.621 1.015) 1.913 4.057 ( 0.000 1.621 1.015) 1.913 4.121 ( 0.000 -1.761 -0.501) 1.831 4.121 ( 0.000 1.761 -0.500) 1.831 4.217 ( 0.000 -1.857 -2.110) 2.811 4.217 ( 0.000 1.857 -2.110) 2.811 4.353 ( 0.000 -3.400 -1.581) 3.750 4.353 ( 0.000 3.400 -1.581) 3.750 4.385 ( 0.000 -1.831 -2.595) 3.176 4.385 ( 0.000 1.831 -2.595) 3.176 4.670 ( 0.000 -0.690 -0.676) 0.966 4.670 ( 0.000 0.690 -0.676) 0.966 4.675 ( 0.000 -0.602 -0.946) 1.121 4.675 ( 0.000 0.602 -0.946) 1.121 4.717 ( 0.000 -0.139 0.138) 0.196 4.717 ( 0.000 0.139 0.138) 0.196 4.751 ( 0.000 -0.763 -0.295) 0.818 4.751 ( 0.000 0.763 -0.295) 0.818 4.937 ( 0.000 -0.007 1.405) 1.405 4.937 ( 0.000 0.007 1.405) 1.405 4.963 ( 0.000 -1.004 1.685) 1.962 4.963 ( 0.000 1.004 1.685) 1.962 5.168 ( 0.000 -0.395 -0.189) 0.437 5.168 ( 0.000 0.395 -0.189) 0.437 5.193 ( 0.000 -0.170 -1.025) 1.039 5.193 ( 0.000 0.170 -1.025) 1.039 5.212 ( 0.000 -1.439 -1.082) 1.800 5.212 ( 0.000 1.439 -1.082) 1.800 5.242 ( 0.000 -0.100 -0.513) 0.523 5.242 ( 0.000 0.100 -0.513) 0.523 ======================= Grid point 53 (24/30) ======================= q-point: ( 0.33 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 2.009 -2.236 5.368) 6.153 0.799 ( 2.009 2.236 5.368) 6.153 0.831 ( -1.251 -2.181 4.154) 4.856 0.831 ( -1.251 2.181 4.154) 4.856 0.935 ( 2.482 -2.592 5.138) 6.267 0.935 ( 2.482 2.592 5.138) 6.267 0.989 ( -3.014 -3.494 2.873) 5.436 0.989 ( -3.014 3.494 2.873) 5.436 1.099 ( 0.243 -1.817 2.960) 3.482 1.099 ( 0.243 1.817 2.960) 3.482 1.106 ( -0.429 -2.282 3.178) 3.936 1.106 ( -0.429 2.282 3.178) 3.936 1.200 ( 1.013 -3.688 0.206) 3.830 1.200 ( 1.013 3.688 0.206) 3.830 1.217 ( -0.805 -3.078 -1.027) 3.343 1.217 ( -0.805 3.078 -1.027) 3.343 1.315 ( 1.355 -1.320 1.496) 2.412 1.315 ( 1.356 1.320 1.496) 2.412 1.340 ( -1.262 -0.836 1.176) 1.917 1.340 ( -1.262 0.836 1.176) 1.917 1.386 ( 0.703 -0.678 1.616) 1.888 1.386 ( 0.703 0.678 1.616) 1.888 1.402 ( -0.852 -0.844 2.395) 2.679 1.402 ( -0.852 0.844 2.395) 2.679 1.525 ( 1.033 -2.020 -3.238) 3.954 1.525 ( 1.033 2.020 -3.238) 3.954 1.545 ( -1.058 -1.635 -3.769) 4.242 1.545 ( -1.058 1.635 -3.769) 4.242 1.674 ( 1.299 -1.518 -0.774) 2.142 1.674 ( 1.299 1.518 -0.774) 2.142 1.698 ( -1.303 -1.331 -0.644) 1.971 1.698 ( -1.303 1.331 -0.644) 1.971 1.822 ( 0.386 -1.123 -1.686) 2.062 1.822 ( 0.386 1.123 -1.686) 2.062 1.833 ( -0.798 -2.870 -1.771) 3.465 1.833 ( -0.798 2.870 -1.771) 3.466 1.880 ( 1.919 -3.218 0.473) 3.776 1.880 ( 1.919 3.218 0.473) 3.776 1.915 ( -1.802 -2.579 -0.524) 3.189 1.915 ( -1.802 2.579 -0.524) 3.189 1.999 ( 0.997 -1.228 1.973) 2.529 1.999 ( 0.997 1.228 1.973) 2.529 2.022 ( -1.440 -1.418 1.785) 2.697 2.022 ( -1.440 1.418 1.785) 2.697 2.045 ( 0.958 -0.952 0.238) 1.371 2.045 ( 0.958 0.952 0.238) 1.371 2.067 ( -1.469 -0.822 -0.529) 1.764 2.067 ( -1.469 0.822 -0.529) 1.764 2.192 ( 1.635 -0.940 -0.249) 1.903 2.192 ( 1.635 0.940 -0.249) 1.903 2.218 ( -1.296 -0.463 -0.284) 1.405 2.218 ( -1.296 0.463 -0.284) 1.405 2.238 ( 1.973 -2.523 -1.543) 3.555 2.238 ( 1.973 2.523 -1.543) 3.555 2.266 ( -1.085 -2.565 -1.720) 3.273 2.266 ( -1.085 2.565 -1.720) 3.273 2.460 ( 2.223 -2.582 1.827) 3.866 2.460 ( 2.223 2.582 1.827) 3.866 2.503 ( -2.707 -2.016 0.705) 3.448 2.503 ( -2.707 2.016 0.705) 3.448 2.595 ( 0.927 -2.667 -1.189) 3.064 2.595 ( 0.927 2.667 -1.189) 3.064 2.614 ( -0.465 -0.818 -1.652) 1.901 2.614 ( -0.465 0.818 -1.652) 1.901 2.663 ( 0.654 -1.687 3.868) 4.271 2.663 ( 0.654 1.687 3.868) 4.271 2.687 ( -1.552 -1.318 2.616) 3.315 2.687 ( -1.552 1.318 2.616) 3.315 2.728 ( 2.238 -2.735 1.178) 3.725 2.728 ( 2.238 2.735 1.178) 3.725 2.779 ( -3.257 -2.362 0.983) 4.142 2.779 ( -3.257 2.362 0.983) 4.142 2.846 ( 0.666 -1.234 -0.837) 1.633 2.846 ( 0.666 1.234 -0.837) 1.633 2.854 ( -0.036 -1.431 -0.608) 1.556 2.854 ( -0.036 1.431 -0.608) 1.556 2.963 ( 1.552 -0.150 -2.476) 2.926 2.963 ( 1.552 0.150 -2.476) 2.926 2.983 ( -0.620 -0.388 -1.829) 1.969 2.983 ( -0.620 0.388 -1.829) 1.969 3.078 ( 2.211 -0.420 0.251) 2.265 3.078 ( 2.211 0.420 0.251) 2.265 3.109 ( -0.034 -0.224 -1.133) 1.155 3.109 ( -0.034 0.224 -1.133) 1.155 3.192 ( 2.799 -2.759 0.634) 3.981 3.192 ( 2.799 2.759 0.634) 3.981 3.229 ( -0.673 -1.275 -0.146) 1.449 3.229 ( -0.673 1.275 -0.146) 1.449 3.242 ( 0.372 -1.466 -0.984) 1.805 3.242 ( 0.372 1.466 -0.984) 1.805 3.290 ( -4.796 -0.843 -0.185) 4.873 3.290 ( -4.796 0.843 -0.185) 4.873 3.432 ( 2.273 -0.991 0.113) 2.483 3.432 ( 2.273 0.991 0.113) 2.483 3.479 ( -2.902 -1.125 0.879) 3.234 3.479 ( -2.902 1.125 0.879) 3.234 3.750 ( 1.764 -1.586 1.146) 2.634 3.750 ( 1.764 1.586 1.146) 2.634 3.773 ( -0.724 -1.856 0.429) 2.038 3.773 ( -0.724 1.856 0.429) 2.038 4.012 ( 1.460 -2.630 2.372) 3.831 4.012 ( 1.460 2.630 2.372) 3.831 4.043 ( -1.671 -2.327 1.793) 3.379 4.043 ( -1.671 2.327 1.793) 3.379 4.143 ( 2.461 -1.589 -1.425) 3.257 4.143 ( 2.461 1.589 -1.425) 3.257 4.191 ( -2.674 -1.804 -1.990) 3.791 4.191 ( -2.674 1.804 -1.990) 3.791 4.366 ( 1.137 -2.993 -1.870) 3.708 4.366 ( 1.137 2.993 -1.870) 3.708 4.381 ( -0.526 -2.240 -2.356) 3.293 4.381 ( -0.526 2.240 -2.356) 3.293 4.671 ( 0.097 -0.680 -0.735) 1.006 4.671 ( 0.097 0.680 -0.735) 1.006 4.673 ( -0.144 -0.636 -0.870) 1.087 4.673 ( -0.144 0.636 -0.870) 1.087 4.724 ( 0.787 -0.258 0.070) 0.831 4.724 ( 0.787 0.258 0.070) 0.831 4.741 ( -0.981 -0.564 -0.134) 1.140 4.741 ( -0.981 0.564 -0.134) 1.140 4.945 ( 0.764 -0.654 1.442) 1.758 4.945 ( 0.764 0.654 1.442) 1.758 4.957 ( -0.597 -0.921 1.587) 1.929 4.957 ( -0.597 0.921 1.587) 1.929 5.173 ( 0.598 -0.786 -0.485) 1.100 5.173 ( 0.598 0.786 -0.485) 1.100 5.185 ( -0.717 -0.670 -0.932) 1.353 5.185 ( -0.717 0.670 -0.932) 1.353 5.221 ( 0.851 -0.535 -0.849) 1.316 5.221 ( 0.851 0.535 -0.849) 1.316 5.235 ( -0.700 -0.074 -0.596) 0.922 5.235 ( -0.700 0.074 -0.596) 0.922 ======================= Grid point 60 (25/30) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 0.000 0.000 -3.600) 3.600 0.811 ( 0.000 0.000 3.600) 3.600 0.863 ( 0.000 0.000 -1.696) 1.696 0.863 ( 0.000 0.000 1.696) 1.696 0.999 ( 0.000 0.000 -0.046) 0.046 0.999 ( 0.000 0.000 0.046) 0.046 1.056 ( 0.000 0.000 -1.757) 1.757 1.056 ( 0.000 0.000 1.757) 1.757 1.104 ( 0.000 0.000 -1.636) 1.636 1.104 ( 0.000 0.000 1.636) 1.636 1.122 ( 0.000 0.000 -2.123) 2.123 1.122 ( 0.000 0.000 2.123) 2.123 1.161 ( 0.000 0.000 -3.368) 3.368 1.161 ( 0.000 0.000 3.368) 3.368 1.264 ( 0.000 0.000 -2.491) 2.491 1.264 ( 0.000 0.000 2.491) 2.491 1.333 ( 0.000 0.000 -0.619) 0.619 1.333 ( 0.000 0.000 0.619) 0.619 1.381 ( 0.000 0.000 -4.293) 4.293 1.381 ( 0.000 0.000 4.293) 4.293 1.409 ( 0.000 0.000 -1.782) 1.782 1.409 ( 0.000 0.000 1.782) 1.782 1.446 ( 0.000 0.000 -2.879) 2.879 1.446 ( 0.000 0.000 2.879) 2.879 1.494 ( 0.000 0.000 -0.381) 0.381 1.494 ( 0.000 0.000 0.381) 0.381 1.596 ( 0.000 0.000 -1.562) 1.562 1.596 ( 0.000 0.000 1.562) 1.562 1.622 ( 0.000 0.000 -1.330) 1.330 1.622 ( 0.000 0.000 1.330) 1.330 1.645 ( 0.000 0.000 -1.328) 1.328 1.645 ( 0.000 0.000 1.328) 1.328 1.727 ( 0.000 0.000 -3.628) 3.628 1.727 ( 0.000 0.000 3.628) 3.628 1.797 ( 0.000 0.000 -0.573) 0.573 1.797 ( 0.000 0.000 0.573) 0.573 1.861 ( 0.000 0.000 -1.789) 1.789 1.861 ( 0.000 0.000 1.789) 1.789 2.023 ( 0.000 0.000 -0.730) 0.730 2.023 ( 0.000 0.000 0.730) 0.730 2.034 ( 0.000 0.000 -0.977) 0.977 2.034 ( 0.000 0.000 0.977) 0.977 2.065 ( 0.000 0.000 -0.526) 0.526 2.065 ( 0.000 0.000 0.526) 0.526 2.082 ( 0.000 0.000 -0.179) 0.179 2.082 ( 0.000 0.000 0.179) 0.179 2.102 ( 0.000 0.000 -1.368) 1.368 2.102 ( 0.000 0.000 1.368) 1.368 2.103 ( 0.000 0.000 -2.587) 2.587 2.103 ( 0.000 0.000 2.587) 2.587 2.155 ( 0.000 0.000 -0.448) 0.448 2.155 ( 0.000 0.000 0.448) 0.448 2.241 ( 0.000 0.000 -1.113) 1.113 2.241 ( 0.000 0.000 1.113) 1.113 2.280 ( 0.000 0.000 -3.099) 3.099 2.280 ( 0.000 0.000 3.099) 3.099 2.366 ( 0.000 0.000 -1.593) 1.593 2.366 ( 0.000 0.000 1.593) 1.593 2.505 ( 0.000 0.000 -0.500) 0.500 2.505 ( 0.000 0.000 0.500) 0.500 2.573 ( 0.000 0.000 -1.849) 1.849 2.573 ( 0.000 0.000 1.849) 1.849 2.607 ( 0.000 0.000 -2.696) 2.696 2.607 ( 0.000 0.000 2.696) 2.696 2.656 ( 0.000 0.000 -1.870) 1.870 2.656 ( 0.000 0.000 1.870) 1.870 2.788 ( 0.000 0.000 -2.688) 2.688 2.788 ( 0.000 0.000 2.688) 2.688 2.807 ( 0.000 0.000 -4.284) 4.284 2.807 ( 0.000 0.000 4.284) 4.284 2.831 ( 0.000 0.000 -0.272) 0.272 2.831 ( 0.000 0.000 0.272) 0.272 2.853 ( 0.000 0.000 -4.153) 4.153 2.853 ( 0.000 0.000 4.153) 4.153 2.858 ( 0.000 0.000 -1.286) 1.286 2.858 ( 0.000 0.000 1.286) 1.286 2.927 ( 0.000 0.000 -0.127) 0.127 2.927 ( 0.000 0.000 0.127) 0.127 2.943 ( 0.000 0.000 -1.101) 1.101 2.943 ( 0.000 0.000 1.101) 1.101 3.022 ( 0.000 0.000 -2.369) 2.369 3.022 ( 0.000 0.000 2.369) 2.369 3.023 ( 0.000 0.000 -0.649) 0.649 3.023 ( 0.000 0.000 0.649) 0.649 3.074 ( 0.000 0.000 -0.882) 0.882 3.074 ( 0.000 0.000 0.882) 0.882 3.241 ( 0.000 0.000 -0.411) 0.411 3.241 ( 0.000 0.000 0.411) 0.411 3.323 ( 0.000 0.000 -0.323) 0.323 3.323 ( 0.000 0.000 0.323) 0.323 3.324 ( 0.000 0.000 -1.402) 1.402 3.324 ( 0.000 0.000 1.402) 1.402 3.452 ( 0.000 0.000 -1.022) 1.022 3.452 ( 0.000 0.000 1.022) 1.022 3.567 ( 0.000 0.000 -0.124) 0.124 3.567 ( 0.000 0.000 0.124) 0.124 3.651 ( 0.000 0.000 -0.637) 0.637 3.651 ( 0.000 0.000 0.637) 0.637 3.817 ( 0.000 0.000 -2.206) 2.206 3.817 ( 0.000 0.000 2.206) 2.206 3.985 ( 0.000 0.000 -3.095) 3.095 3.985 ( 0.000 0.000 3.095) 3.095 4.078 ( 0.000 0.000 -3.460) 3.460 4.078 ( 0.000 0.000 3.460) 3.460 4.101 ( 0.000 0.000 -1.838) 1.838 4.101 ( 0.000 0.000 1.838) 1.838 4.213 ( 0.000 0.000 -2.571) 2.571 4.213 ( 0.000 0.000 2.571) 2.571 4.228 ( 0.000 0.000 -1.356) 1.356 4.228 ( 0.000 0.000 1.356) 1.356 4.546 ( 0.000 0.000 -0.710) 0.710 4.546 ( 0.000 0.000 0.710) 0.710 4.574 ( 0.000 0.000 -0.319) 0.319 4.574 ( 0.000 0.000 0.319) 0.319 4.701 ( 0.000 0.000 -0.352) 0.352 4.701 ( 0.000 0.000 0.352) 0.352 4.709 ( 0.000 0.000 -0.064) 0.064 4.709 ( 0.000 0.000 0.064) 0.064 4.724 ( 0.000 0.000 -0.522) 0.522 4.724 ( 0.000 0.000 0.522) 0.522 4.934 ( 0.000 0.000 -0.588) 0.588 4.934 ( 0.000 0.000 0.588) 0.588 5.023 ( 0.000 0.000 -2.285) 2.285 5.023 ( 0.000 0.000 2.285) 2.285 5.157 ( 0.000 0.000 -1.514) 1.514 5.157 ( 0.000 0.000 1.514) 1.514 5.199 ( 0.000 0.000 -0.031) 0.031 5.199 ( 0.000 0.000 0.031) 0.031 5.210 ( 0.000 0.000 -1.590) 1.590 5.210 ( 0.000 0.000 1.590) 1.590 5.236 ( 0.000 0.000 -0.464) 0.464 5.236 ( 0.000 0.000 0.464) 0.464 ======================= Grid point 62 (26/30) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( -0.046 0.000 -1.795) 1.795 0.810 ( -0.046 0.000 1.795) 1.795 0.861 ( -0.083 0.000 -0.844) 0.848 0.861 ( -0.083 0.000 0.844) 0.848 1.003 ( 0.258 0.000 -0.055) 0.264 1.003 ( 0.258 0.000 0.055) 0.264 1.052 ( -0.288 0.000 -0.897) 0.942 1.052 ( -0.288 0.000 0.897) 0.942 1.097 ( -0.433 0.000 -0.657) 0.786 1.097 ( -0.433 0.000 0.657) 0.786 1.124 ( 0.214 0.000 -1.099) 1.120 1.124 ( 0.214 0.000 1.099) 1.120 1.171 ( 0.643 0.000 -1.380) 1.522 1.171 ( 0.643 0.000 1.380) 1.522 1.276 ( 0.918 0.000 -1.395) 1.670 1.276 ( 0.918 0.000 1.395) 1.670 1.326 ( -0.608 0.000 -0.545) 0.817 1.326 ( -0.608 0.000 0.545) 0.817 1.385 ( 0.399 0.000 -3.739) 3.760 1.385 ( 0.399 0.000 3.739) 3.760 1.400 ( -0.758 0.000 -2.681) 2.786 1.400 ( -0.758 0.000 2.681) 2.786 1.448 ( 0.057 0.000 -1.283) 1.285 1.448 ( 0.057 0.000 1.284) 1.285 1.491 ( -0.220 0.000 -0.327) 0.394 1.491 ( -0.220 0.000 0.327) 0.394 1.598 ( 0.177 0.000 -0.789) 0.808 1.598 ( 0.177 0.000 0.789) 0.808 1.620 ( -0.164 0.000 -0.724) 0.743 1.620 ( -0.164 0.000 0.724) 0.743 1.647 ( 0.142 0.000 -0.786) 0.799 1.647 ( 0.142 0.000 0.786) 0.799 1.729 ( 0.172 0.000 -1.938) 1.945 1.729 ( 0.172 0.000 1.938) 1.945 1.791 ( -0.420 0.000 -0.376) 0.563 1.791 ( -0.420 0.000 0.376) 0.563 1.862 ( 0.043 0.000 -0.915) 0.916 1.862 ( 0.043 0.000 0.915) 0.916 2.020 ( -0.207 0.000 -0.421) 0.469 2.020 ( -0.207 0.000 0.421) 0.469 2.035 ( 0.257 0.000 -0.829) 0.868 2.035 ( 0.257 0.000 0.829) 0.868 2.048 ( -1.130 0.000 -0.232) 1.153 2.048 ( -1.130 0.000 0.232) 1.153 2.076 ( -0.337 0.000 -0.406) 0.527 2.076 ( -0.337 0.000 0.406) 0.527 2.105 ( -0.030 0.000 -0.623) 0.623 2.105 ( -0.030 0.000 0.623) 0.623 2.109 ( 0.363 0.000 -1.618) 1.658 2.109 ( 0.363 0.000 1.618) 1.658 2.150 ( -0.378 0.000 -0.811) 0.895 2.150 ( -0.378 0.000 0.811) 0.895 2.255 ( 1.226 0.000 -1.429) 1.883 2.255 ( 1.226 0.000 1.429) 1.883 2.282 ( -0.074 0.000 -2.265) 2.266 2.282 ( -0.074 0.000 2.265) 2.266 2.392 ( 2.245 0.000 -1.251) 2.570 2.392 ( 2.245 0.000 1.251) 2.570 2.481 ( -2.107 0.000 -0.906) 2.293 2.481 ( -2.107 0.000 0.906) 2.293 2.578 ( 0.298 0.000 -1.080) 1.120 2.578 ( 0.298 0.000 1.080) 1.120 2.610 ( 0.689 0.000 -2.257) 2.360 2.610 ( 0.689 0.000 2.257) 2.360 2.638 ( -1.650 0.000 -1.736) 2.395 2.638 ( -1.650 0.000 1.736) 2.395 2.778 ( -1.148 0.000 -1.325) 1.753 2.778 ( -1.148 0.000 1.325) 1.753 2.814 ( 0.542 0.000 -2.756) 2.808 2.814 ( 0.542 0.000 2.756) 2.808 2.815 ( -0.468 0.000 -2.147) 2.198 2.815 ( -0.468 0.000 2.147) 2.198 2.832 ( -0.041 0.000 -2.054) 2.055 2.832 ( -0.041 0.000 2.054) 2.055 2.894 ( 0.573 0.000 -0.526) 0.778 2.894 ( 0.573 0.000 0.526) 0.778 2.942 ( 1.394 0.000 -0.972) 1.700 2.942 ( 1.394 0.000 0.972) 1.700 2.964 ( 1.740 0.000 -1.634) 2.387 2.964 ( 1.740 0.000 1.634) 2.387 3.009 ( -1.194 0.000 -1.330) 1.787 3.009 ( -1.194 0.000 1.330) 1.787 3.024 ( -0.321 0.000 -0.699) 0.769 3.024 ( -0.321 0.000 0.699) 0.769 3.110 ( 4.326 0.000 -0.491) 4.354 3.110 ( 4.326 0.000 0.491) 4.354 3.200 ( -4.394 0.000 -0.294) 4.404 3.200 ( -4.394 0.000 0.294) 4.404 3.313 ( -0.788 0.000 -0.780) 1.109 3.313 ( -0.788 0.000 0.780) 1.109 3.317 ( -0.291 0.000 -0.258) 0.389 3.317 ( -0.291 0.000 0.258) 0.389 3.472 ( 1.797 0.000 -0.746) 1.946 3.472 ( 1.797 0.000 0.746) 1.946 3.542 ( -2.094 0.000 -0.475) 2.147 3.542 ( -2.094 0.000 0.475) 2.147 3.666 ( 1.033 0.000 -0.289) 1.073 3.666 ( 1.033 0.000 0.289) 1.073 3.810 ( -0.543 0.000 -1.130) 1.254 3.810 ( -0.543 0.000 1.130) 1.254 3.984 ( -0.031 0.000 -1.797) 1.797 3.984 ( -0.031 0.000 1.797) 1.797 4.078 ( 0.029 0.000 -1.923) 1.923 4.078 ( 0.029 0.000 1.923) 1.923 4.135 ( 3.275 0.000 -1.982) 3.828 4.135 ( 3.275 0.000 1.982) 3.828 4.190 ( -2.565 0.000 -2.381) 3.499 4.190 ( -2.565 0.000 2.381) 3.499 4.228 ( -0.007 0.000 -0.694) 0.694 4.228 ( -0.007 0.000 0.694) 0.694 4.545 ( -0.074 0.000 -0.359) 0.367 4.545 ( -0.074 0.000 0.359) 0.367 4.574 ( -0.013 0.000 -0.159) 0.160 4.574 ( -0.013 0.000 0.159) 0.160 4.703 ( 0.172 0.000 -0.250) 0.303 4.703 ( 0.172 0.000 0.250) 0.303 4.709 ( 0.026 0.000 -0.032) 0.042 4.709 ( 0.026 0.000 0.032) 0.042 4.720 ( -0.296 0.000 -0.342) 0.452 4.720 ( -0.296 0.000 0.342) 0.452 4.937 ( 0.182 0.000 -0.355) 0.399 4.937 ( 0.182 0.000 0.355) 0.399 5.021 ( -0.099 0.000 -1.166) 1.170 5.021 ( -0.099 0.000 1.166) 1.170 5.156 ( -0.045 0.000 -0.740) 0.741 5.156 ( -0.045 0.000 0.740) 0.741 5.207 ( 0.852 0.000 -0.304) 0.904 5.207 ( 0.852 0.000 0.304) 0.904 5.211 ( 0.040 0.000 -0.778) 0.779 5.211 ( 0.040 0.000 0.778) 0.779 5.228 ( -0.818 0.000 -0.464) 0.940 5.228 ( -0.818 0.000 0.464) 0.940 ======================= Grid point 66 (27/30) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 0.000 1.110 -2.876) 3.083 0.823 ( 0.000 1.110 2.876) 3.083 0.871 ( 0.000 0.108 -2.051) 2.054 0.871 ( 0.000 0.108 2.051) 2.054 0.981 ( 0.000 -0.524 -0.238) 0.575 0.981 ( 0.000 -0.524 0.238) 0.575 1.075 ( 0.000 -0.522 -1.351) 1.448 1.075 ( 0.000 -0.522 1.351) 1.448 1.100 ( 0.000 1.323 -1.838) 2.265 1.100 ( 0.000 1.323 1.838) 2.265 1.126 ( 0.000 0.716 -1.492) 1.655 1.126 ( 0.000 0.716 1.492) 1.655 1.167 ( 0.000 0.477 -1.551) 1.623 1.167 ( 0.000 0.477 1.551) 1.623 1.250 ( 0.000 -1.855 -1.515) 2.395 1.250 ( 0.000 -1.855 1.515) 2.395 1.334 ( 0.000 0.136 -2.562) 2.566 1.334 ( 0.000 0.136 2.562) 2.566 1.368 ( 0.000 -1.707 -1.895) 2.551 1.368 ( 0.000 -1.707 1.895) 2.551 1.384 ( 0.000 -0.919 -1.733) 1.962 1.384 ( 0.000 -0.919 1.733) 1.962 1.458 ( 0.000 0.182 -1.047) 1.062 1.458 ( 0.000 0.182 1.047) 1.062 1.472 ( 0.000 -0.528 -0.541) 0.756 1.472 ( 0.000 -0.528 0.541) 0.756 1.562 ( 0.000 -3.256 -0.139) 3.259 1.562 ( 0.000 -3.256 0.139) 3.259 1.628 ( 0.000 1.661 -0.854) 1.868 1.628 ( 0.000 1.661 0.854) 1.868 1.703 ( 0.000 3.612 -0.122) 3.615 1.703 ( 0.000 3.612 0.122) 3.615 1.721 ( 0.000 1.244 -0.867) 1.516 1.721 ( 0.000 1.244 0.867) 1.516 1.829 ( 0.000 0.219 -1.592) 1.607 1.829 ( 0.000 0.219 1.592) 1.607 1.845 ( 0.000 0.294 -0.405) 0.500 1.845 ( 0.000 0.294 0.405) 0.500 2.016 ( 0.000 -2.805 -0.627) 2.874 2.016 ( 0.000 -2.805 0.627) 2.874 2.032 ( 0.000 -1.836 -0.884) 2.038 2.032 ( 0.000 -1.836 0.884) 2.038 2.060 ( 0.000 -1.469 -0.932) 1.740 2.060 ( 0.000 -1.469 0.932) 1.740 2.067 ( 0.000 -1.103 -0.831) 1.381 2.067 ( 0.000 -1.103 0.831) 1.381 2.085 ( 0.000 1.316 -0.793) 1.537 2.085 ( 0.000 1.316 0.793) 1.537 2.122 ( 0.000 2.204 -0.252) 2.218 2.122 ( 0.000 2.204 0.252) 2.218 2.178 ( 0.000 2.230 -0.046) 2.230 2.178 ( 0.000 2.230 0.046) 2.230 2.221 ( 0.000 -2.310 -1.511) 2.760 2.221 ( 0.000 -2.310 1.511) 2.760 2.271 ( 0.000 0.161 -2.141) 2.147 2.271 ( 0.000 0.161 2.141) 2.147 2.396 ( 0.000 3.365 -1.932) 3.880 2.396 ( 0.000 3.365 1.932) 3.880 2.514 ( 0.000 1.514 -0.630) 1.640 2.514 ( 0.000 1.514 0.630) 1.640 2.595 ( 0.000 -0.340 -0.883) 0.946 2.595 ( 0.000 -0.340 0.883) 0.946 2.618 ( 0.000 0.039 -2.054) 2.055 2.618 ( 0.000 0.039 2.054) 2.055 2.675 ( 0.000 2.125 -0.905) 2.310 2.675 ( 0.000 2.125 0.905) 2.310 2.748 ( 0.000 -4.059 -0.342) 4.074 2.748 ( 0.000 -4.059 0.342) 4.074 2.774 ( 0.000 -1.865 -0.170) 1.873 2.774 ( 0.000 -1.865 0.170) 1.873 2.793 ( 0.000 -1.216 -1.774) 2.151 2.793 ( 0.000 -1.216 1.774) 2.151 2.845 ( 0.000 -1.071 -0.337) 1.122 2.845 ( 0.000 -1.071 0.337) 1.122 2.887 ( 0.000 1.762 -2.739) 3.257 2.887 ( 0.000 1.762 2.739) 3.257 2.921 ( 0.000 -1.039 -1.585) 1.895 2.921 ( 0.000 -1.039 1.585) 1.895 2.968 ( 0.000 -0.326 -0.885) 0.943 2.968 ( 0.000 -0.326 0.885) 0.943 2.985 ( 0.000 3.388 -0.425) 3.415 2.985 ( 0.000 3.388 0.425) 3.415 3.075 ( 0.000 1.018 -0.601) 1.182 3.075 ( 0.000 1.018 0.601) 1.182 3.132 ( 0.000 3.907 -0.035) 3.907 3.132 ( 0.000 3.907 0.035) 3.907 3.230 ( 0.000 -0.533 -0.121) 0.547 3.230 ( 0.000 -0.533 0.121) 0.547 3.285 ( 0.000 -2.904 -0.501) 2.947 3.285 ( 0.000 -2.904 0.501) 2.947 3.345 ( 0.000 0.766 -1.076) 1.321 3.345 ( 0.000 0.766 1.076) 1.321 3.424 ( 0.000 -1.915 -0.530) 1.987 3.424 ( 0.000 -1.915 0.530) 1.987 3.543 ( 0.000 -1.490 -0.337) 1.528 3.543 ( 0.000 -1.490 0.337) 1.528 3.692 ( 0.000 3.043 -0.796) 3.145 3.692 ( 0.000 3.043 0.796) 3.145 3.807 ( 0.000 -1.171 -1.518) 1.917 3.807 ( 0.000 -1.171 1.518) 1.917 4.003 ( 0.000 1.686 -2.924) 3.376 4.003 ( 0.000 1.686 2.924) 3.376 4.076 ( 0.000 -0.544 -1.585) 1.675 4.076 ( 0.000 -0.544 1.585) 1.675 4.105 ( 0.000 0.587 -3.065) 3.120 4.105 ( 0.000 0.587 3.065) 3.120 4.204 ( 0.000 -0.801 -2.339) 2.472 4.204 ( 0.000 -0.801 2.339) 2.472 4.261 ( 0.000 3.043 -1.198) 3.270 4.261 ( 0.000 3.043 1.198) 3.270 4.457 ( 0.000 -5.256 -0.343) 5.267 4.457 ( 0.000 -5.256 0.343) 5.267 4.631 ( 0.000 2.331 -0.234) 2.343 4.631 ( 0.000 2.331 0.234) 2.343 4.686 ( 0.000 -0.952 -0.123) 0.960 4.686 ( 0.000 -0.952 0.123) 0.960 4.715 ( 0.000 0.317 -0.183) 0.365 4.715 ( 0.000 0.317 0.183) 0.365 4.738 ( 0.000 0.832 -0.544) 0.994 4.738 ( 0.000 0.832 0.544) 0.994 4.940 ( 0.000 0.565 -0.315) 0.647 4.940 ( 0.000 0.565 0.315) 0.647 5.002 ( 0.000 -1.533 -1.225) 1.962 5.002 ( 0.000 -1.533 1.225) 1.962 5.167 ( 0.000 0.396 -0.309) 0.502 5.167 ( 0.000 0.396 0.309) 0.502 5.191 ( 0.000 -0.573 -0.118) 0.585 5.191 ( 0.000 -0.573 0.118) 0.585 5.198 ( 0.000 -0.486 -1.587) 1.660 5.198 ( 0.000 -0.486 1.587) 1.660 5.238 ( 0.000 0.045 -0.258) 0.262 5.238 ( 0.000 0.045 0.258) 0.262 ======================= Grid point 68 (28/30) ======================= q-point: ( 0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 0.090 1.317 -1.443) 1.956 0.823 ( 0.089 1.317 1.443) 1.956 0.878 ( 0.366 1.068 -1.063) 1.551 0.878 ( 0.366 1.068 1.063) 1.551 0.980 ( 0.036 -1.467 -0.190) 1.479 0.980 ( 0.036 -1.467 0.190) 1.479 1.076 ( 0.092 -1.918 -1.022) 2.175 1.076 ( 0.092 -1.918 1.022) 2.175 1.096 ( -0.280 3.188 -1.328) 3.465 1.096 ( -0.280 3.188 1.328) 3.465 1.127 ( -0.013 0.719 -1.182) 1.383 1.127 ( -0.013 0.719 1.182) 1.383 1.167 ( 0.051 -0.256 -1.054) 1.085 1.167 ( 0.051 -0.256 1.054) 1.085 1.253 ( 0.193 -2.209 -0.744) 2.339 1.253 ( 0.193 -2.209 0.744) 2.339 1.337 ( 0.206 1.015 -2.053) 2.299 1.337 ( 0.206 1.015 2.053) 2.299 1.362 ( -0.451 -1.892 -1.897) 2.717 1.362 ( -0.451 -1.892 1.897) 2.717 1.382 ( -0.117 -1.099 -0.953) 1.459 1.382 ( -0.117 -1.099 0.953) 1.459 1.455 ( -0.263 0.696 -0.662) 0.996 1.455 ( -0.263 0.696 0.662) 0.996 1.479 ( 0.496 -1.012 -0.269) 1.159 1.479 ( 0.496 -1.012 0.269) 1.159 1.560 ( -0.123 -3.361 -0.144) 3.367 1.560 ( -0.123 -3.361 0.144) 3.367 1.631 ( 0.246 1.938 -0.482) 2.012 1.631 ( 0.246 1.938 0.482) 2.012 1.703 ( 0.193 3.253 -0.431) 3.287 1.703 ( 0.193 3.253 0.431) 3.287 1.713 ( -0.740 1.008 -0.400) 1.313 1.713 ( -0.740 1.008 0.400) 1.313 1.831 ( 0.294 1.448 -1.358) 2.007 1.831 ( 0.294 1.448 1.358) 2.007 1.843 ( -0.251 -0.648 -0.671) 0.966 1.843 ( -0.251 -0.648 0.671) 0.966 2.016 ( -0.024 -2.902 -0.603) 2.964 2.016 ( -0.024 -2.902 0.603) 2.964 2.029 ( -0.227 -1.740 -0.496) 1.823 2.029 ( -0.227 -1.740 0.496) 1.823 2.051 ( -0.128 -0.456 -0.548) 0.725 2.051 ( -0.128 -0.456 0.548) 0.725 2.061 ( -0.749 -0.600 -0.950) 1.350 2.061 ( -0.749 -0.600 0.950) 1.350 2.082 ( -0.198 -0.977 -0.303) 1.042 2.082 ( -0.198 -0.977 0.303) 1.042 2.128 ( 0.473 3.682 -0.310) 3.725 2.128 ( 0.473 3.682 0.310) 3.725 2.176 ( -0.178 2.097 -0.132) 2.109 2.176 ( -0.178 2.097 0.132) 2.109 2.235 ( 0.863 -2.604 -0.922) 2.894 2.235 ( 0.863 -2.604 0.922) 2.894 2.273 ( 0.204 0.271 -1.293) 1.337 2.273 ( 0.204 0.271 1.293) 1.337 2.415 ( 1.647 2.694 -1.272) 3.404 2.415 ( 1.647 2.694 1.272) 3.404 2.491 ( -1.908 1.352 -0.672) 2.433 2.491 ( -1.908 1.352 0.672) 2.433 2.601 ( 0.474 -0.664 -1.423) 1.640 2.601 ( 0.474 -0.664 1.423) 1.640 2.611 ( -0.538 0.174 -1.915) 1.996 2.611 ( -0.538 0.174 1.915) 1.996 2.667 ( -0.517 2.972 -0.420) 3.046 2.667 ( -0.517 2.972 0.420) 3.046 2.748 ( -0.304 -2.680 -1.010) 2.880 2.748 ( -0.304 -2.680 1.010) 2.880 2.768 ( -0.095 -2.820 -0.421) 2.852 2.768 ( -0.095 -2.820 0.421) 2.853 2.805 ( 1.081 -1.152 -0.697) 1.727 2.805 ( 1.081 -1.152 0.697) 1.727 2.828 ( -1.293 -0.059 -1.982) 2.367 2.828 ( -1.293 -0.059 1.982) 2.367 2.905 ( 0.752 0.072 -2.104) 2.236 2.905 ( 0.752 0.072 2.104) 2.236 2.929 ( 0.673 -1.275 -1.313) 1.950 2.929 ( 0.673 -1.275 1.313) 1.950 2.938 ( -0.743 0.416 -0.989) 1.305 2.938 ( -0.743 0.416 0.989) 1.305 3.046 ( 3.251 2.963 -0.375) 4.415 3.046 ( 3.251 2.963 0.375) 4.415 3.075 ( 0.001 1.827 -0.357) 1.861 3.075 ( 0.001 1.827 0.357) 1.861 3.144 ( 1.834 3.107 -0.478) 3.639 3.144 ( 1.834 3.107 0.478) 3.639 3.200 ( -3.236 0.478 -0.221) 3.279 3.200 ( -3.236 0.478 0.221) 3.279 3.288 ( 0.508 -2.464 -0.497) 2.564 3.288 ( 0.508 -2.464 0.497) 2.564 3.314 ( -2.326 -0.749 -0.520) 2.499 3.314 ( -2.326 -0.749 0.520) 2.499 3.447 ( 2.068 -1.557 -0.687) 2.678 3.447 ( 2.068 -1.557 0.687) 2.678 3.513 ( -2.564 -1.972 -0.574) 3.285 3.513 ( -2.564 -1.972 0.574) 3.285 3.707 ( 1.057 3.112 -0.349) 3.305 3.707 ( 1.057 3.112 0.349) 3.305 3.805 ( -0.207 -0.749 -0.818) 1.128 3.805 ( -0.207 -0.749 0.818) 1.128 4.003 ( -0.035 1.802 -1.659) 2.449 4.003 ( -0.035 1.802 1.659) 2.449 4.085 ( 0.216 0.193 -1.271) 1.303 4.085 ( 0.216 0.193 1.271) 1.303 4.123 ( 2.458 -0.814 -2.300) 3.463 4.123 ( 2.458 -0.814 2.300) 3.463 4.179 ( -2.512 -0.892 -2.201) 3.457 4.179 ( -2.512 -0.892 2.201) 3.457 4.264 ( 0.209 3.253 -0.600) 3.314 4.264 ( 0.209 3.253 0.600) 3.314 4.458 ( 0.085 -5.119 -0.172) 5.122 4.458 ( 0.085 -5.119 0.172) 5.122 4.630 ( -0.030 2.350 -0.118) 2.353 4.630 ( -0.030 2.350 0.118) 2.353 4.686 ( -0.011 -0.973 -0.063) 0.976 4.686 ( -0.011 -0.973 0.063) 0.976 4.720 ( 0.538 0.433 -0.259) 0.738 4.720 ( 0.538 0.433 0.259) 0.738 4.731 ( -0.658 0.707 -0.442) 1.062 4.731 ( -0.658 0.707 0.442) 1.062 4.943 ( 0.245 0.666 -0.242) 0.750 4.943 ( 0.245 0.666 0.242) 0.750 5.001 ( -0.135 -1.618 -0.651) 1.749 5.001 ( -0.135 -1.618 0.651) 1.749 5.166 ( -0.119 0.482 -0.209) 0.539 5.166 ( -0.119 0.482 0.209) 0.539 5.188 ( -0.108 -1.071 -0.404) 1.150 5.188 ( -0.108 -1.071 0.404) 1.149 5.210 ( 0.997 -0.150 -0.435) 1.098 5.210 ( 0.997 -0.150 0.435) 1.098 5.231 ( -0.764 0.111 -0.219) 0.802 5.231 ( -0.764 0.111 0.219) 0.802 ======================= Grid point 72 (29/30) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 0.000 0.000 0.000) 0.000 0.850 ( 0.000 -0.000 0.000) 0.000 0.853 ( 0.000 0.000 -0.000) 0.000 0.853 ( 0.000 -0.000 -0.000) 0.000 0.997 ( 0.000 0.000 0.000) 0.000 0.997 ( 0.000 -0.000 0.000) 0.000 1.039 ( 0.000 -0.000 0.000) 0.000 1.039 ( 0.000 0.000 -0.000) 0.000 1.119 ( 0.000 0.000 0.000) 0.000 1.119 ( 0.000 0.000 0.000) 0.000 1.162 ( 0.000 -0.000 0.000) 0.000 1.162 ( 0.000 0.000 0.000) 0.000 1.174 ( 0.000 -0.000 -0.000) 0.000 1.174 ( 0.000 0.000 0.000) 0.000 1.208 ( 0.000 -0.000 -0.000) 0.000 1.208 ( 0.000 0.000 0.000) 0.000 1.321 ( 0.000 -0.000 0.000) 0.000 1.321 ( 0.000 0.000 0.000) 0.000 1.354 ( 0.000 0.000 -0.000) 0.000 1.354 ( 0.000 0.000 0.000) 0.000 1.400 ( 0.000 0.000 0.000) 0.000 1.400 ( 0.000 0.000 0.000) 0.000 1.419 ( 0.000 -0.000 -0.000) 0.000 1.419 ( 0.000 -0.000 0.000) 0.000 1.495 ( 0.000 0.000 0.000) 0.000 1.495 ( 0.000 0.000 0.000) 0.000 1.517 ( 0.000 -0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.655 ( 0.000 0.000 0.000) 0.000 1.655 ( 0.000 0.000 0.000) 0.000 1.702 ( 0.000 -0.000 0.000) 0.000 1.702 ( 0.000 0.000 0.000) 0.000 1.805 ( 0.000 0.000 -0.000) 0.000 1.805 ( 0.000 0.000 0.000) 0.000 1.821 ( 0.000 -0.000 0.000) 0.000 1.821 ( 0.000 -0.000 0.000) 0.000 1.875 ( 0.000 -0.000 -0.000) 0.000 1.875 ( 0.000 0.000 0.000) 0.000 1.914 ( 0.000 0.000 -0.000) 0.000 1.914 ( 0.000 0.000 0.000) 0.000 2.028 ( 0.000 -0.000 0.000) 0.000 2.028 ( 0.000 0.000 0.000) 0.000 2.032 ( 0.000 -0.000 -0.000) 0.000 2.032 ( 0.000 0.000 -0.000) 0.000 2.069 ( 0.000 -0.000 0.000) 0.000 2.069 ( 0.000 0.000 0.000) 0.000 2.071 ( 0.000 -0.000 -0.000) 0.000 2.071 ( 0.000 0.000 -0.000) 0.000 2.175 ( 0.000 0.000 0.000) 0.000 2.175 ( 0.000 0.000 0.000) 0.000 2.184 ( 0.000 -0.000 0.000) 0.000 2.184 ( 0.000 -0.000 0.000) 0.000 2.230 ( 0.000 -0.000 0.000) 0.000 2.230 ( 0.000 0.000 0.000) 0.000 2.257 ( 0.000 0.000 0.000) 0.000 2.257 ( 0.000 0.000 0.000) 0.000 2.473 ( 0.000 0.000 -0.000) 0.000 2.473 ( 0.000 0.000 0.000) 0.000 2.539 ( 0.000 0.000 0.000) 0.000 2.539 ( 0.000 0.000 0.000) 0.000 2.561 ( 0.000 -0.000 0.000) 0.000 2.561 ( 0.000 -0.000 0.000) 0.000 2.598 ( 0.000 -0.000 -0.000) 0.000 2.598 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 -0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 -0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.790 ( 0.000 -0.000 0.000) 0.000 2.790 ( 0.000 0.000 0.000) 0.000 2.832 ( 0.000 -0.000 0.000) 0.000 2.832 ( 0.000 0.000 0.000) 0.000 2.901 ( 0.000 0.000 -0.000) 0.000 2.901 ( 0.000 0.000 -0.000) 0.000 2.909 ( 0.000 0.000 0.000) 0.000 2.909 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 -0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 3.054 ( 0.000 0.000 0.000) 0.000 3.054 ( 0.000 -0.000 0.000) 0.000 3.074 ( 0.000 -0.000 0.000) 0.000 3.074 ( 0.000 0.000 -0.000) 0.000 3.182 ( 0.000 -0.000 0.000) 0.000 3.182 ( 0.000 0.000 0.000) 0.000 3.227 ( 0.000 -0.000 0.000) 0.000 3.227 ( 0.000 0.000 0.000) 0.000 3.232 ( 0.000 -0.000 -0.000) 0.000 3.232 ( 0.000 0.000 0.000) 0.000 3.348 ( 0.000 0.000 0.000) 0.000 3.348 ( 0.000 0.000 0.000) 0.000 3.404 ( 0.000 0.000 0.000) 0.000 3.404 ( 0.000 0.000 0.000) 0.000 3.525 ( 0.000 0.000 -0.000) 0.000 3.525 ( 0.000 0.000 0.000) 0.000 3.745 ( 0.000 -0.000 0.000) 0.000 3.745 ( 0.000 0.000 0.000) 0.000 3.775 ( 0.000 -0.000 0.000) 0.000 3.775 ( 0.000 0.000 0.000) 0.000 4.044 ( 0.000 0.000 -0.000) 0.000 4.044 ( 0.000 0.000 0.000) 0.000 4.048 ( 0.000 -0.000 -0.000) 0.000 4.048 ( 0.000 -0.000 0.000) 0.000 4.119 ( 0.000 0.000 0.000) 0.000 4.119 ( 0.000 0.000 0.000) 0.000 4.191 ( 0.000 -0.000 -0.000) 0.000 4.191 ( 0.000 0.000 0.000) 0.000 4.338 ( 0.000 -0.000 0.000) 0.000 4.338 ( 0.000 0.000 -0.000) 0.000 4.357 ( 0.000 -0.000 0.000) 0.000 4.357 ( 0.000 0.000 0.000) 0.000 4.664 ( 0.000 -0.000 0.000) 0.000 4.664 ( 0.000 -0.000 0.000) 0.000 4.665 ( 0.000 0.000 0.000) 0.000 4.665 ( 0.000 0.000 -0.000) 0.000 4.719 ( 0.000 0.000 0.000) 0.000 4.719 ( 0.000 0.000 0.000) 0.000 4.747 ( 0.000 0.000 0.000) 0.000 4.747 ( 0.000 0.000 0.000) 0.000 4.951 ( 0.000 0.000 0.000) 0.000 4.951 ( 0.000 -0.000 0.000) 0.000 4.980 ( 0.000 0.000 0.000) 0.000 4.980 ( 0.000 0.000 0.000) 0.000 5.165 ( 0.000 0.000 0.000) 0.000 5.165 ( 0.000 -0.000 0.000) 0.000 5.183 ( 0.000 0.000 0.000) 0.000 5.183 ( 0.000 0.000 0.000) 0.000 5.200 ( 0.000 0.000 0.000) 0.000 5.200 ( 0.000 0.000 0.000) 0.000 5.237 ( 0.000 -0.000 0.000) 0.000 5.237 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 76 (30/30) ======================= q-point: ( 0.33 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 0.932 -0.000 0.000) 0.932 0.861 ( 0.932 0.000 0.000) 0.932 0.864 ( 0.713 -0.000 -0.000) 0.713 0.864 ( 0.713 0.000 -0.000) 0.713 0.997 ( 0.190 -0.000 0.000) 0.190 0.997 ( 0.190 0.000 0.000) 0.190 1.015 ( -1.928 -0.000 0.000) 1.928 1.015 ( -1.928 0.000 -0.000) 1.928 1.134 ( 1.337 0.000 0.000) 1.337 1.134 ( 1.337 0.000 0.000) 1.337 1.155 ( -0.877 -0.000 0.000) 0.877 1.155 ( -0.877 0.000 0.000) 0.877 1.183 ( 0.806 -0.000 0.000) 0.806 1.183 ( 0.806 0.000 0.000) 0.806 1.198 ( -0.935 -0.000 0.000) 0.935 1.198 ( -0.935 0.000 -0.000) 0.935 1.328 ( 0.811 -0.000 0.000) 0.811 1.328 ( 0.811 0.000 0.000) 0.811 1.345 ( -0.960 0.000 -0.000) 0.960 1.345 ( -0.960 0.000 0.000) 0.960 1.411 ( 1.000 0.000 0.000) 1.000 1.411 ( 1.000 0.000 0.000) 1.000 1.422 ( -0.049 -0.000 -0.000) 0.049 1.422 ( -0.049 -0.000 0.000) 0.049 1.494 ( 0.202 -0.000 0.000) 0.202 1.494 ( 0.202 0.000 0.000) 0.202 1.506 ( -0.993 -0.000 0.000) 0.993 1.506 ( -0.993 0.000 0.000) 0.993 1.666 ( 1.123 0.000 0.000) 1.123 1.666 ( 1.123 0.000 0.000) 1.123 1.688 ( -1.312 -0.000 0.000) 1.312 1.688 ( -1.312 0.000 0.000) 1.312 1.806 ( 0.230 -0.000 0.000) 0.230 1.806 ( 0.230 0.000 0.000) 0.230 1.814 ( -0.630 -0.000 0.000) 0.630 1.814 ( -0.630 0.000 0.000) 0.630 1.887 ( 1.180 -0.000 -0.000) 1.180 1.887 ( 1.180 0.000 0.000) 1.180 1.907 ( -0.897 0.000 0.000) 0.897 1.907 ( -0.897 0.000 0.000) 0.897 2.032 ( 0.251 -0.000 -0.000) 0.251 2.032 ( 0.252 0.001 0.000) 0.252 2.032 ( 0.016 -0.000 -0.000) 0.016 2.032 ( 0.016 -0.000 0.000) 0.016 2.055 ( -0.579 0.000 -0.000) 0.579 2.055 ( -0.579 0.000 0.000) 0.579 2.061 ( -0.876 0.000 -0.000) 0.876 2.061 ( -0.876 0.000 0.000) 0.876 2.195 ( 0.999 -0.000 0.000) 0.999 2.195 ( 0.999 0.000 -0.000) 0.999 2.199 ( 1.324 -0.000 0.000) 1.324 2.199 ( 1.324 0.000 0.000) 1.324 2.229 ( 0.344 -0.000 0.000) 0.344 2.229 ( 0.344 0.000 0.000) 0.344 2.248 ( -1.085 0.000 -0.000) 1.085 2.248 ( -1.085 0.000 0.000) 1.085 2.479 ( 0.896 -0.000 -0.000) 0.896 2.479 ( 0.896 0.000 0.000) 0.896 2.506 ( -2.182 0.000 0.000) 2.182 2.506 ( -2.182 0.000 0.000) 2.182 2.583 ( 1.148 -0.000 -0.000) 1.148 2.583 ( 1.148 -0.000 0.000) 1.148 2.595 ( -0.379 0.000 -0.000) 0.379 2.595 ( -0.379 0.000 0.000) 0.379 2.701 ( -0.010 -0.000 0.000) 0.010 2.701 ( -0.010 0.000 0.000) 0.010 2.707 ( -0.777 -0.000 0.000) 0.777 2.707 ( -0.777 0.000 0.000) 0.777 2.751 ( 1.835 0.000 0.000) 1.835 2.751 ( 1.835 0.000 -0.000) 1.835 2.778 ( -1.228 -0.000 0.000) 1.228 2.778 ( -1.228 0.000 0.000) 1.228 2.844 ( 1.362 -0.000 0.000) 1.362 2.844 ( 1.362 0.000 0.000) 1.362 2.879 ( -2.381 0.000 0.000) 2.381 2.879 ( -2.381 0.000 0.000) 2.381 2.930 ( 1.626 0.000 -0.000) 1.626 2.930 ( 1.626 0.000 0.000) 1.626 2.948 ( -0.813 0.000 -0.000) 0.813 2.948 ( -0.813 0.000 0.000) 0.813 3.084 ( 1.144 -0.000 0.000) 1.144 3.084 ( 1.144 -0.000 0.000) 1.144 3.093 ( 1.399 0.000 0.000) 1.399 3.093 ( 1.399 0.000 0.000) 1.399 3.201 ( 3.247 -0.000 0.000) 3.247 3.201 ( 3.247 0.000 0.000) 3.247 3.227 ( -0.033 -0.000 0.000) 0.033 3.227 ( -0.033 0.000 0.000) 0.033 3.229 ( -0.159 -0.000 -0.000) 0.159 3.229 ( -0.159 0.000 -0.000) 0.159 3.289 ( -5.452 0.000 0.000) 5.452 3.289 ( -5.452 0.000 0.000) 5.452 3.433 ( 2.636 -0.000 0.000) 2.636 3.433 ( 2.636 0.000 0.000) 2.636 3.488 ( -3.427 0.000 0.000) 3.427 3.488 ( -3.427 0.000 0.000) 3.427 3.763 ( 1.409 -0.000 0.000) 1.409 3.763 ( 1.409 0.000 0.000) 1.409 3.777 ( -0.134 -0.000 0.000) 0.134 3.777 ( -0.134 0.000 0.000) 0.134 4.050 ( 0.665 0.000 -0.000) 0.665 4.050 ( 0.665 0.000 0.000) 0.665 4.057 ( 0.303 -0.000 -0.000) 0.303 4.057 ( 0.303 -0.000 0.000) 0.303 4.124 ( 1.237 -0.000 -0.000) 1.237 4.124 ( 1.237 0.000 0.000) 1.237 4.164 ( -2.642 -0.000 0.000) 2.642 4.164 ( -2.642 0.000 0.000) 2.642 4.347 ( 0.799 -0.000 0.000) 0.799 4.347 ( 0.799 0.000 -0.000) 0.799 4.357 ( -0.213 -0.000 0.000) 0.213 4.357 ( -0.213 0.000 0.000) 0.213 4.664 ( 0.021 -0.000 0.000) 0.021 4.664 ( 0.021 0.000 0.000) 0.021 4.665 ( -0.058 -0.000 -0.000) 0.058 4.665 ( -0.058 0.000 0.000) 0.058 4.725 ( 0.689 0.000 0.000) 0.689 4.725 ( 0.689 0.000 0.000) 0.689 4.739 ( -0.820 0.000 0.000) 0.820 4.739 ( -0.820 0.000 0.000) 0.820 4.959 ( 0.830 -0.000 0.000) 0.830 4.959 ( 0.830 0.000 0.000) 0.830 4.974 ( -0.712 0.000 0.000) 0.712 4.974 ( -0.712 0.000 0.000) 0.712 5.168 ( 0.303 -0.000 0.000) 0.303 5.168 ( 0.303 0.000 0.000) 0.303 5.175 ( -0.571 -0.000 -0.000) 0.571 5.175 ( -0.571 0.000 0.000) 0.571 5.213 ( 1.093 -0.000 0.000) 1.093 5.213 ( 1.093 0.000 0.000) 1.093 5.230 ( -0.818 0.000 0.000) 0.818 5.230 ( -0.818 0.000 0.000) 0.818 =================== 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 3/12672 10.0 43.860 35.991 64.915 0.000 0.000 0.000 3/12672 20.0 6.400 6.216 11.317 0.000 0.000 0.000 3/12672 30.0 2.663 2.832 4.908 0.000 0.000 0.000 3/12672 40.0 1.597 1.787 2.978 0.000 0.000 0.000 3/12672 50.0 1.134 1.306 2.118 0.000 0.000 0.000 3/12672 60.0 0.882 1.033 1.644 0.000 0.000 0.000 3/12672 70.0 0.724 0.857 1.346 0.000 0.000 0.000 3/12672 80.0 0.616 0.735 1.142 0.000 0.000 0.000 3/12672 90.0 0.537 0.644 0.993 0.000 0.000 0.000 3/12672 100.0 0.477 0.574 0.880 0.000 0.000 0.000 3/12672 110.0 0.429 0.517 0.790 0.000 0.000 0.000 3/12672 120.0 0.390 0.472 0.718 0.000 0.000 0.000 3/12672 130.0 0.358 0.434 0.658 0.000 0.000 0.000 3/12672 140.0 0.331 0.401 0.607 0.000 0.000 0.000 3/12672 150.0 0.307 0.373 0.564 0.000 0.000 0.000 3/12672 160.0 0.287 0.349 0.527 0.000 0.000 0.000 3/12672 170.0 0.270 0.328 0.494 0.000 0.000 0.000 3/12672 180.0 0.254 0.310 0.466 0.000 0.000 0.000 3/12672 190.0 0.240 0.293 0.440 0.000 0.000 0.000 3/12672 200.0 0.228 0.278 0.417 0.000 0.000 0.000 3/12672 210.0 0.217 0.264 0.397 0.000 0.000 0.000 3/12672 220.0 0.207 0.252 0.378 0.000 0.000 0.000 3/12672 230.0 0.198 0.241 0.361 0.000 0.000 0.000 3/12672 240.0 0.189 0.231 0.346 0.000 0.000 0.000 3/12672 250.0 0.181 0.222 0.332 0.000 0.000 0.000 3/12672 260.0 0.174 0.213 0.319 0.000 0.000 0.000 3/12672 270.0 0.168 0.205 0.307 0.000 0.000 0.000 3/12672 280.0 0.162 0.198 0.296 0.000 0.000 0.000 3/12672 290.0 0.156 0.191 0.285 0.000 0.000 0.000 3/12672 300.0 0.151 0.184 0.276 0.000 0.000 0.000 3/12672 310.0 0.146 0.178 0.267 0.000 0.000 0.000 3/12672 320.0 0.141 0.173 0.258 0.000 0.000 0.000 3/12672 330.0 0.137 0.167 0.250 0.000 0.000 0.000 3/12672 340.0 0.133 0.162 0.243 0.000 0.000 0.000 3/12672 350.0 0.129 0.158 0.236 0.000 0.000 0.000 3/12672 360.0 0.125 0.153 0.229 0.000 0.000 0.000 3/12672 370.0 0.122 0.149 0.223 0.000 0.000 0.000 3/12672 380.0 0.119 0.145 0.217 0.000 0.000 0.000 3/12672 390.0 0.116 0.142 0.211 0.000 0.000 0.000 3/12672 400.0 0.113 0.138 0.206 0.000 0.000 0.000 3/12672 410.0 0.110 0.135 0.201 0.000 0.000 0.000 3/12672 420.0 0.107 0.131 0.196 0.000 0.000 0.000 3/12672 430.0 0.105 0.128 0.192 0.000 0.000 0.000 3/12672 440.0 0.102 0.125 0.187 0.000 0.000 0.000 3/12672 450.0 0.100 0.123 0.183 0.000 0.000 0.000 3/12672 460.0 0.098 0.120 0.179 0.000 0.000 0.000 3/12672 470.0 0.096 0.117 0.175 0.000 0.000 0.000 3/12672 480.0 0.094 0.115 0.171 0.000 0.000 0.000 3/12672 490.0 0.092 0.113 0.168 0.000 0.000 0.000 3/12672 500.0 0.090 0.110 0.165 0.000 0.000 0.000 3/12672 510.0 0.088 0.108 0.161 0.000 0.000 0.000 3/12672 520.0 0.087 0.106 0.158 0.000 0.000 0.000 3/12672 530.0 0.085 0.104 0.155 0.000 0.000 0.000 3/12672 540.0 0.083 0.102 0.152 0.000 0.000 0.000 3/12672 550.0 0.082 0.100 0.150 0.000 0.000 0.000 3/12672 560.0 0.080 0.098 0.147 0.000 0.000 0.000 3/12672 570.0 0.079 0.097 0.144 0.000 0.000 0.000 3/12672 580.0 0.078 0.095 0.142 0.000 0.000 0.000 3/12672 590.0 0.076 0.093 0.139 0.000 0.000 0.000 3/12672 600.0 0.075 0.092 0.137 0.000 0.000 0.000 3/12672 610.0 0.074 0.090 0.135 0.000 0.000 0.000 3/12672 620.0 0.073 0.089 0.133 0.000 0.000 0.000 3/12672 630.0 0.071 0.088 0.130 0.000 0.000 0.000 3/12672 640.0 0.070 0.086 0.128 0.000 0.000 0.000 3/12672 650.0 0.069 0.085 0.126 0.000 0.000 0.000 3/12672 660.0 0.068 0.084 0.125 0.000 0.000 0.000 3/12672 670.0 0.067 0.082 0.123 0.000 0.000 0.000 3/12672 680.0 0.066 0.081 0.121 0.000 0.000 0.000 3/12672 690.0 0.065 0.080 0.119 0.000 0.000 0.000 3/12672 700.0 0.064 0.079 0.117 0.000 0.000 0.000 3/12672 710.0 0.063 0.078 0.116 0.000 0.000 0.000 3/12672 720.0 0.063 0.077 0.114 0.000 0.000 0.000 3/12672 730.0 0.062 0.076 0.113 0.000 0.000 0.000 3/12672 740.0 0.061 0.074 0.111 0.000 0.000 0.000 3/12672 750.0 0.060 0.074 0.110 0.000 0.000 0.000 3/12672 760.0 0.059 0.073 0.108 0.000 0.000 0.000 3/12672 770.0 0.058 0.072 0.107 0.000 0.000 0.000 3/12672 780.0 0.058 0.071 0.105 0.000 0.000 0.000 3/12672 790.0 0.057 0.070 0.104 0.000 0.000 0.000 3/12672 800.0 0.056 0.069 0.103 0.000 0.000 0.000 3/12672 810.0 0.056 0.068 0.101 0.000 0.000 0.000 3/12672 820.0 0.055 0.067 0.100 0.000 0.000 0.000 3/12672 830.0 0.054 0.066 0.099 0.000 0.000 0.000 3/12672 840.0 0.054 0.066 0.098 0.000 0.000 0.000 3/12672 850.0 0.053 0.065 0.097 0.000 0.000 0.000 3/12672 860.0 0.052 0.064 0.095 0.000 0.000 0.000 3/12672 870.0 0.052 0.063 0.094 0.000 0.000 0.000 3/12672 880.0 0.051 0.063 0.093 0.000 0.000 0.000 3/12672 890.0 0.051 0.062 0.092 0.000 0.000 0.000 3/12672 900.0 0.050 0.061 0.091 0.000 0.000 0.000 3/12672 910.0 0.049 0.061 0.090 0.000 0.000 0.000 3/12672 920.0 0.049 0.060 0.089 0.000 0.000 0.000 3/12672 930.0 0.048 0.059 0.088 0.000 0.000 0.000 3/12672 940.0 0.048 0.059 0.087 0.000 0.000 0.000 3/12672 950.0 0.047 0.058 0.086 0.000 0.000 0.000 3/12672 960.0 0.047 0.057 0.086 0.000 0.000 0.000 3/12672 970.0 0.046 0.057 0.085 0.000 0.000 0.000 3/12672 980.0 0.046 0.056 0.084 0.000 0.000 0.000 3/12672 990.0 0.045 0.056 0.083 0.000 0.000 0.000 3/12672 1000.0 0.045 0.055 0.082 0.000 0.000 0.000 3/12672 Thermal conductivity related properties were written into "kappa-m348.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:24:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|