----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:20:04]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.094717480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.094717480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.094717480000000 Atomic positions (fractional): *1 P 0.44827524748829 0.55172475251171 0.05172475251171 30.974 2 P 0.05172475251171 0.44827524748829 0.55172475251171 30.974 3 P 0.55172475251171 0.05172475251171 0.44827524748829 30.974 4 P 0.94827524748829 0.94827524748829 0.94827524748829 30.974 5 P 0.55172475251171 0.44827524748829 0.94827524748829 30.974 6 P 0.94827524748829 0.55172475251171 0.44827524748829 30.974 7 P 0.44827524748829 0.94827524748829 0.55172475251171 30.974 8 P 0.05172475251171 0.05172475251171 0.05172475251171 30.974 *9 P 0.10405443534028 0.60405443534028 0.89594556465972 30.974 10 P 0.89594556465972 0.10405443534028 0.60405443534028 30.974 11 P 0.60405443534028 0.89594556465972 0.10405443534028 30.974 12 P 0.39594556465973 0.39594556465973 0.39594556465973 30.974 13 P 0.89594556465972 0.39594556465973 0.10405443534028 30.974 14 P 0.10405443534028 0.89594556465972 0.39594556465973 30.974 15 P 0.39594556465973 0.10405443534028 0.89594556465972 30.974 16 P 0.60405443534028 0.60405443534028 0.60405443534028 30.974 *17 Cl 0.18649793652638 0.57033921043341 0.23215331761002 35.453 18 Cl 0.23215331761002 0.18649793652638 0.57033921043341 35.453 19 Cl 0.57033921043341 0.23215331761002 0.18649793652638 35.453 20 Cl 0.92966078956659 0.76784668238998 0.68649793652638 35.453 21 Cl 0.73215331761002 0.31350206347362 0.42966078956659 35.453 22 Cl 0.42966078956659 0.73215331761002 0.31350206347362 35.453 23 Cl 0.26784668238998 0.81350206347362 0.07033921043341 35.453 24 Cl 0.76784668238998 0.68649793652638 0.92966078956659 35.453 25 Cl 0.07033921043341 0.26784668238998 0.81350206347362 35.453 26 Cl 0.68649793652638 0.92966078956659 0.76784668238998 35.453 27 Cl 0.81350206347362 0.07033921043341 0.26784668238998 35.453 28 Cl 0.31350206347362 0.42966078956659 0.73215331761002 35.453 29 Cl 0.81350206347362 0.42966078956659 0.76784668238998 35.453 30 Cl 0.76784668238998 0.81350206347362 0.42966078956659 35.453 31 Cl 0.42966078956659 0.76784668238998 0.81350206347362 35.453 32 Cl 0.07033921043341 0.23215331761002 0.31350206347362 35.453 33 Cl 0.26784668238998 0.68649793652638 0.57033921043341 35.453 34 Cl 0.57033921043341 0.26784668238998 0.68649793652638 35.453 35 Cl 0.73215331761002 0.18649793652638 0.92966078956659 35.453 36 Cl 0.23215331761002 0.31350206347362 0.07033921043341 35.453 37 Cl 0.92966078956659 0.73215331761002 0.18649793652638 35.453 38 Cl 0.31350206347362 0.07033921043341 0.23215331761002 35.453 39 Cl 0.18649793652638 0.92966078956659 0.73215331761002 35.453 40 Cl 0.68649793652638 0.57033921043341 0.26784668238998 35.453 *41 Cd 0.22180080812671 0.72180080812671 0.77819919187329 112.411 42 Cd 0.77819919187329 0.22180080812671 0.72180080812671 112.411 43 Cd 0.72180080812671 0.77819919187329 0.22180080812671 112.411 44 Cd 0.27819919187329 0.27819919187329 0.27819919187329 112.411 45 Cd 0.77819919187329 0.27819919187329 0.22180080812671 112.411 46 Cd 0.22180080812671 0.77819919187329 0.27819919187329 112.411 47 Cd 0.27819919187329 0.22180080812671 0.77819919187329 112.411 48 Cd 0.72180080812671 0.72180080812671 0.72180080812671 112.411 *49 Cd 0.24870816449539 0.52658683032121 0.01463806285453 112.411 50 Cd 0.01463806285453 0.24870816449539 0.52658683032121 112.411 51 Cd 0.52658683032121 0.01463806285453 0.24870816449539 112.411 52 Cd 0.97341316967879 0.98536193714547 0.74870816449539 112.411 53 Cd 0.51463806285453 0.25129183550461 0.47341316967879 112.411 54 Cd 0.47341316967879 0.51463806285453 0.25129183550461 112.411 55 Cd 0.48536193714547 0.75129183550461 0.02658683032121 112.411 56 Cd 0.98536193714547 0.74870816449539 0.97341316967879 112.411 57 Cd 0.02658683032121 0.48536193714547 0.75129183550461 112.411 58 Cd 0.74870816449539 0.97341316967879 0.98536193714547 112.411 59 Cd 0.75129183550461 0.02658683032121 0.48536193714547 112.411 60 Cd 0.25129183550461 0.47341316967879 0.51463806285453 112.411 61 Cd 0.75129183550461 0.47341316967879 0.98536193714547 112.411 62 Cd 0.98536193714547 0.75129183550461 0.47341316967879 112.411 63 Cd 0.47341316967879 0.98536193714547 0.75129183550461 112.411 64 Cd 0.02658683032121 0.01463806285453 0.25129183550461 112.411 65 Cd 0.48536193714547 0.74870816449539 0.52658683032121 112.411 66 Cd 0.52658683032121 0.48536193714547 0.74870816449539 112.411 67 Cd 0.51463806285453 0.24870816449539 0.97341316967879 112.411 68 Cd 0.01463806285453 0.25129183550461 0.02658683032121 112.411 69 Cd 0.97341316967879 0.51463806285453 0.24870816449539 112.411 70 Cd 0.25129183550461 0.02658683032121 0.01463806285453 112.411 71 Cd 0.24870816449539 0.97341316967879 0.51463806285453 112.411 72 Cd 0.74870816449539 0.52658683032121 0.48536193714547 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.094717480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.094717480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.094717480000000 Atomic positions (fractional): *1 P 0.44827524748829 0.55172475251171 0.05172475251171 30.974 > 1 2 P 0.05172475251171 0.44827524748829 0.55172475251171 30.974 > 2 3 P 0.55172475251171 0.05172475251171 0.44827524748829 30.974 > 3 4 P 0.94827524748829 0.94827524748829 0.94827524748829 30.974 > 4 5 P 0.55172475251171 0.44827524748829 0.94827524748829 30.974 > 5 6 P 0.94827524748829 0.55172475251171 0.44827524748829 30.974 > 6 7 P 0.44827524748829 0.94827524748829 0.55172475251171 30.974 > 7 8 P 0.05172475251171 0.05172475251171 0.05172475251171 30.974 > 8 *9 P 0.10405443534028 0.60405443534028 0.89594556465972 30.974 > 9 10 P 0.89594556465972 0.10405443534028 0.60405443534028 30.974 > 10 11 P 0.60405443534028 0.89594556465972 0.10405443534028 30.974 > 11 12 P 0.39594556465973 0.39594556465973 0.39594556465973 30.974 > 12 13 P 0.89594556465972 0.39594556465973 0.10405443534028 30.974 > 13 14 P 0.10405443534028 0.89594556465972 0.39594556465973 30.974 > 14 15 P 0.39594556465973 0.10405443534028 0.89594556465972 30.974 > 15 16 P 0.60405443534028 0.60405443534028 0.60405443534028 30.974 > 16 *17 Cl 0.18649793652638 0.57033921043341 0.23215331761002 35.453 > 17 18 Cl 0.23215331761002 0.18649793652638 0.57033921043341 35.453 > 18 19 Cl 0.57033921043341 0.23215331761002 0.18649793652638 35.453 > 19 20 Cl 0.92966078956659 0.76784668238998 0.68649793652638 35.453 > 20 21 Cl 0.73215331761002 0.31350206347362 0.42966078956659 35.453 > 21 22 Cl 0.42966078956659 0.73215331761002 0.31350206347362 35.453 > 22 23 Cl 0.26784668238998 0.81350206347362 0.07033921043341 35.453 > 23 24 Cl 0.76784668238998 0.68649793652638 0.92966078956659 35.453 > 24 25 Cl 0.07033921043341 0.26784668238998 0.81350206347362 35.453 > 25 26 Cl 0.68649793652638 0.92966078956659 0.76784668238998 35.453 > 26 27 Cl 0.81350206347362 0.07033921043341 0.26784668238998 35.453 > 27 28 Cl 0.31350206347362 0.42966078956659 0.73215331761002 35.453 > 28 29 Cl 0.81350206347362 0.42966078956659 0.76784668238998 35.453 > 29 30 Cl 0.76784668238998 0.81350206347362 0.42966078956659 35.453 > 30 31 Cl 0.42966078956659 0.76784668238998 0.81350206347362 35.453 > 31 32 Cl 0.07033921043341 0.23215331761002 0.31350206347362 35.453 > 32 33 Cl 0.26784668238998 0.68649793652638 0.57033921043341 35.453 > 33 34 Cl 0.57033921043341 0.26784668238998 0.68649793652638 35.453 > 34 35 Cl 0.73215331761002 0.18649793652638 0.92966078956659 35.453 > 35 36 Cl 0.23215331761002 0.31350206347362 0.07033921043341 35.453 > 36 37 Cl 0.92966078956659 0.73215331761002 0.18649793652638 35.453 > 37 38 Cl 0.31350206347362 0.07033921043341 0.23215331761002 35.453 > 38 39 Cl 0.18649793652638 0.92966078956659 0.73215331761002 35.453 > 39 40 Cl 0.68649793652638 0.57033921043341 0.26784668238998 35.453 > 40 *41 Cd 0.22180080812671 0.72180080812671 0.77819919187329 112.411 > 41 42 Cd 0.77819919187329 0.22180080812671 0.72180080812671 112.411 > 42 43 Cd 0.72180080812671 0.77819919187329 0.22180080812671 112.411 > 43 44 Cd 0.27819919187329 0.27819919187329 0.27819919187329 112.411 > 44 45 Cd 0.77819919187329 0.27819919187329 0.22180080812671 112.411 > 45 46 Cd 0.22180080812671 0.77819919187329 0.27819919187329 112.411 > 46 47 Cd 0.27819919187329 0.22180080812671 0.77819919187329 112.411 > 47 48 Cd 0.72180080812671 0.72180080812671 0.72180080812671 112.411 > 48 *49 Cd 0.24870816449539 0.52658683032121 0.01463806285453 112.411 > 49 50 Cd 0.01463806285453 0.24870816449539 0.52658683032121 112.411 > 50 51 Cd 0.52658683032121 0.01463806285453 0.24870816449539 112.411 > 51 52 Cd 0.97341316967879 0.98536193714547 0.74870816449539 112.411 > 52 53 Cd 0.51463806285453 0.25129183550461 0.47341316967879 112.411 > 53 54 Cd 0.47341316967879 0.51463806285453 0.25129183550461 112.411 > 54 55 Cd 0.48536193714547 0.75129183550461 0.02658683032121 112.411 > 55 56 Cd 0.98536193714547 0.74870816449539 0.97341316967879 112.411 > 56 57 Cd 0.02658683032121 0.48536193714547 0.75129183550461 112.411 > 57 58 Cd 0.74870816449539 0.97341316967879 0.98536193714547 112.411 > 58 59 Cd 0.75129183550461 0.02658683032121 0.48536193714547 112.411 > 59 60 Cd 0.25129183550461 0.47341316967879 0.51463806285453 112.411 > 60 61 Cd 0.75129183550461 0.47341316967879 0.98536193714547 112.411 > 61 62 Cd 0.98536193714547 0.75129183550461 0.47341316967879 112.411 > 62 63 Cd 0.47341316967879 0.98536193714547 0.75129183550461 112.411 > 63 64 Cd 0.02658683032121 0.01463806285453 0.25129183550461 112.411 > 64 65 Cd 0.48536193714547 0.74870816449539 0.52658683032121 112.411 > 65 66 Cd 0.52658683032121 0.48536193714547 0.74870816449539 112.411 > 66 67 Cd 0.51463806285453 0.24870816449539 0.97341316967879 112.411 > 67 68 Cd 0.01463806285453 0.25129183550461 0.02658683032121 112.411 > 68 69 Cd 0.97341316967879 0.51463806285453 0.24870816449539 112.411 > 69 70 Cd 0.25129183550461 0.02658683032121 0.01463806285453 112.411 > 70 71 Cd 0.24870816449539 0.97341316967879 0.51463806285453 112.411 > 71 72 Cd 0.74870816449539 0.52658683032121 0.48536193714547 112.411 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.094717480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.094717480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.094717480000000 Atomic positions (fractional): *1 P 0.44827524748829 0.55172475251171 0.05172475251171 30.974 > 1 2 P 0.05172475251171 0.44827524748829 0.55172475251171 30.974 > 2 3 P 0.55172475251171 0.05172475251171 0.44827524748829 30.974 > 3 4 P 0.94827524748829 0.94827524748829 0.94827524748829 30.974 > 4 5 P 0.55172475251171 0.44827524748829 0.94827524748829 30.974 > 5 6 P 0.94827524748829 0.55172475251171 0.44827524748829 30.974 > 6 7 P 0.44827524748829 0.94827524748829 0.55172475251171 30.974 > 7 8 P 0.05172475251171 0.05172475251171 0.05172475251171 30.974 > 8 *9 P 0.10405443534028 0.60405443534028 0.89594556465972 30.974 > 9 10 P 0.89594556465972 0.10405443534028 0.60405443534028 30.974 > 10 11 P 0.60405443534028 0.89594556465972 0.10405443534028 30.974 > 11 12 P 0.39594556465973 0.39594556465973 0.39594556465973 30.974 > 12 13 P 0.89594556465972 0.39594556465973 0.10405443534028 30.974 > 13 14 P 0.10405443534028 0.89594556465972 0.39594556465973 30.974 > 14 15 P 0.39594556465973 0.10405443534028 0.89594556465972 30.974 > 15 16 P 0.60405443534028 0.60405443534028 0.60405443534028 30.974 > 16 *17 Cl 0.18649793652638 0.57033921043341 0.23215331761002 35.453 > 17 18 Cl 0.23215331761002 0.18649793652638 0.57033921043341 35.453 > 18 19 Cl 0.57033921043341 0.23215331761002 0.18649793652638 35.453 > 19 20 Cl 0.92966078956659 0.76784668238998 0.68649793652638 35.453 > 20 21 Cl 0.73215331761002 0.31350206347362 0.42966078956659 35.453 > 21 22 Cl 0.42966078956659 0.73215331761002 0.31350206347362 35.453 > 22 23 Cl 0.26784668238998 0.81350206347362 0.07033921043341 35.453 > 23 24 Cl 0.76784668238998 0.68649793652638 0.92966078956659 35.453 > 24 25 Cl 0.07033921043341 0.26784668238998 0.81350206347362 35.453 > 25 26 Cl 0.68649793652638 0.92966078956659 0.76784668238998 35.453 > 26 27 Cl 0.81350206347362 0.07033921043341 0.26784668238998 35.453 > 27 28 Cl 0.31350206347362 0.42966078956659 0.73215331761002 35.453 > 28 29 Cl 0.81350206347362 0.42966078956659 0.76784668238998 35.453 > 29 30 Cl 0.76784668238998 0.81350206347362 0.42966078956659 35.453 > 30 31 Cl 0.42966078956659 0.76784668238998 0.81350206347362 35.453 > 31 32 Cl 0.07033921043341 0.23215331761002 0.31350206347362 35.453 > 32 33 Cl 0.26784668238998 0.68649793652638 0.57033921043341 35.453 > 33 34 Cl 0.57033921043341 0.26784668238998 0.68649793652638 35.453 > 34 35 Cl 0.73215331761002 0.18649793652638 0.92966078956659 35.453 > 35 36 Cl 0.23215331761002 0.31350206347362 0.07033921043341 35.453 > 36 37 Cl 0.92966078956659 0.73215331761002 0.18649793652638 35.453 > 37 38 Cl 0.31350206347362 0.07033921043341 0.23215331761002 35.453 > 38 39 Cl 0.18649793652638 0.92966078956659 0.73215331761002 35.453 > 39 40 Cl 0.68649793652638 0.57033921043341 0.26784668238998 35.453 > 40 *41 Cd 0.22180080812671 0.72180080812671 0.77819919187329 112.411 > 41 42 Cd 0.77819919187329 0.22180080812671 0.72180080812671 112.411 > 42 43 Cd 0.72180080812671 0.77819919187329 0.22180080812671 112.411 > 43 44 Cd 0.27819919187329 0.27819919187329 0.27819919187329 112.411 > 44 45 Cd 0.77819919187329 0.27819919187329 0.22180080812671 112.411 > 45 46 Cd 0.22180080812671 0.77819919187329 0.27819919187329 112.411 > 46 47 Cd 0.27819919187329 0.22180080812671 0.77819919187329 112.411 > 47 48 Cd 0.72180080812671 0.72180080812671 0.72180080812671 112.411 > 48 *49 Cd 0.24870816449539 0.52658683032121 0.01463806285453 112.411 > 49 50 Cd 0.01463806285453 0.24870816449539 0.52658683032121 112.411 > 50 51 Cd 0.52658683032121 0.01463806285453 0.24870816449539 112.411 > 51 52 Cd 0.97341316967879 0.98536193714547 0.74870816449539 112.411 > 52 53 Cd 0.51463806285453 0.25129183550461 0.47341316967879 112.411 > 53 54 Cd 0.47341316967879 0.51463806285453 0.25129183550461 112.411 > 54 55 Cd 0.48536193714547 0.75129183550461 0.02658683032121 112.411 > 55 56 Cd 0.98536193714547 0.74870816449539 0.97341316967879 112.411 > 56 57 Cd 0.02658683032121 0.48536193714547 0.75129183550461 112.411 > 57 58 Cd 0.74870816449539 0.97341316967879 0.98536193714547 112.411 > 58 59 Cd 0.75129183550461 0.02658683032121 0.48536193714547 112.411 > 59 60 Cd 0.25129183550461 0.47341316967879 0.51463806285453 112.411 > 60 61 Cd 0.75129183550461 0.47341316967879 0.98536193714547 112.411 > 61 62 Cd 0.98536193714547 0.75129183550461 0.47341316967879 112.411 > 62 63 Cd 0.47341316967879 0.98536193714547 0.75129183550461 112.411 > 63 64 Cd 0.02658683032121 0.01463806285453 0.25129183550461 112.411 > 64 65 Cd 0.48536193714547 0.74870816449539 0.52658683032121 112.411 > 65 66 Cd 0.52658683032121 0.48536193714547 0.74870816449539 112.411 > 66 67 Cd 0.51463806285453 0.24870816449539 0.97341316967879 112.411 > 67 68 Cd 0.01463806285453 0.25129183550461 0.02658683032121 112.411 > 68 69 Cd 0.97341316967879 0.51463806285453 0.24870816449539 112.411 > 69 70 Cd 0.25129183550461 0.02658683032121 0.01463806285453 112.411 > 70 71 Cd 0.24870816449539 0.97341316967879 0.51463806285453 112.411 > 71 72 Cd 0.74870816449539 0.52658683032121 0.48536193714547 112.411 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.9781448 0.0000000 0.0000000 0.0000000 5.9781448 0.0000000 0.0000000 0.0000000 5.9781448 -------------------------- Born effective charges -------------------------- 1 P -1.0057914 -0.2757185 -0.3227369 -0.3227369 -1.0057914 0.2757185 -0.2757185 0.3227369 -1.0057914 2 P -1.0057914 -0.2757185 0.3227369 -0.3227369 -1.0057914 -0.2757185 0.2757185 -0.3227369 -1.0057914 3 P -1.0057914 0.2757185 -0.3227369 0.3227369 -1.0057914 -0.2757185 -0.2757185 -0.3227369 -1.0057914 4 P -1.0057914 0.2757185 0.3227369 0.3227369 -1.0057914 0.2757185 0.2757185 0.3227369 -1.0057914 5 P -1.0057914 -0.2757185 -0.3227369 -0.3227369 -1.0057914 0.2757185 -0.2757185 0.3227369 -1.0057914 6 P -1.0057914 -0.2757185 0.3227369 -0.3227369 -1.0057914 -0.2757185 0.2757185 -0.3227369 -1.0057914 7 P -1.0057914 0.2757185 -0.3227369 0.3227369 -1.0057914 -0.2757185 -0.2757185 -0.3227369 -1.0057914 8 P -1.0057914 0.2757185 0.3227369 0.3227369 -1.0057914 0.2757185 0.2757185 0.3227369 -1.0057914 9 P -1.3597229 0.1224369 -0.0863177 0.0863177 -1.3597229 -0.1224369 -0.1224369 -0.0863177 -1.3597229 10 P -1.3597229 -0.1224369 -0.0863177 -0.0863177 -1.3597229 0.1224369 -0.1224369 0.0863177 -1.3597229 11 P -1.3597229 -0.1224369 0.0863177 -0.0863177 -1.3597229 -0.1224369 0.1224369 -0.0863177 -1.3597229 12 P -1.3597229 0.1224369 0.0863177 0.0863177 -1.3597229 0.1224369 0.1224369 0.0863177 -1.3597229 13 P -1.3597229 0.1224369 -0.0863177 0.0863177 -1.3597229 -0.1224369 -0.1224369 -0.0863177 -1.3597229 14 P -1.3597229 -0.1224369 -0.0863177 -0.0863177 -1.3597229 0.1224369 -0.1224369 0.0863177 -1.3597229 15 P -1.3597229 -0.1224369 0.0863177 -0.0863177 -1.3597229 -0.1224369 0.1224369 -0.0863177 -1.3597229 16 P -1.3597229 0.1224369 0.0863177 0.0863177 -1.3597229 0.1224369 0.1224369 0.0863177 -1.3597229 17 Cl -1.9075783 -0.2721282 0.3335909 -0.2444951 -1.7013731 -0.2172719 0.3638535 -0.2872697 -1.6615872 18 Cl -1.6615872 0.3638535 -0.2872697 0.3335909 -1.9075783 -0.2721282 -0.2172719 -0.2444951 -1.7013731 19 Cl -1.7013731 -0.2172719 -0.2444951 -0.2872697 -1.6615872 0.3638535 -0.2721282 0.3335909 -1.9075783 20 Cl -1.7013731 -0.2172719 0.2444951 -0.2872697 -1.6615872 -0.3638535 0.2721282 -0.3335909 -1.9075783 21 Cl -1.6615872 -0.3638535 0.2872697 -0.3335909 -1.9075783 -0.2721282 0.2172719 -0.2444951 -1.7013731 22 Cl -1.7013731 0.2172719 -0.2444951 0.2872697 -1.6615872 -0.3638535 -0.2721282 -0.3335909 -1.9075783 23 Cl -1.6615872 0.3638535 0.2872697 0.3335909 -1.9075783 0.2721282 0.2172719 0.2444951 -1.7013731 24 Cl -1.6615872 -0.3638535 -0.2872697 -0.3335909 -1.9075783 0.2721282 -0.2172719 0.2444951 -1.7013731 25 Cl -1.7013731 0.2172719 0.2444951 0.2872697 -1.6615872 0.3638535 0.2721282 0.3335909 -1.9075783 26 Cl -1.9075783 0.2721282 -0.3335909 0.2444951 -1.7013731 -0.2172719 -0.3638535 -0.2872697 -1.6615872 27 Cl -1.9075783 0.2721282 0.3335909 0.2444951 -1.7013731 0.2172719 0.3638535 0.2872697 -1.6615872 28 Cl -1.9075783 -0.2721282 -0.3335909 -0.2444951 -1.7013731 0.2172719 -0.3638535 0.2872697 -1.6615872 29 Cl -1.9075783 -0.2721282 0.3335909 -0.2444951 -1.7013731 -0.2172719 0.3638535 -0.2872697 -1.6615872 30 Cl -1.6615872 0.3638535 -0.2872697 0.3335909 -1.9075783 -0.2721282 -0.2172719 -0.2444951 -1.7013731 31 Cl -1.7013731 -0.2172719 -0.2444951 -0.2872697 -1.6615872 0.3638535 -0.2721282 0.3335909 -1.9075783 32 Cl -1.7013731 -0.2172719 0.2444951 -0.2872697 -1.6615872 -0.3638535 0.2721282 -0.3335909 -1.9075783 33 Cl -1.6615872 -0.3638535 0.2872697 -0.3335909 -1.9075783 -0.2721282 0.2172719 -0.2444951 -1.7013731 34 Cl -1.7013731 0.2172719 -0.2444951 0.2872697 -1.6615872 -0.3638535 -0.2721282 -0.3335909 -1.9075783 35 Cl -1.6615872 0.3638535 0.2872697 0.3335909 -1.9075783 0.2721282 0.2172719 0.2444951 -1.7013731 36 Cl -1.6615872 -0.3638535 -0.2872697 -0.3335909 -1.9075783 0.2721282 -0.2172719 0.2444951 -1.7013731 37 Cl -1.7013731 0.2172719 0.2444951 0.2872697 -1.6615872 0.3638535 0.2721282 0.3335909 -1.9075783 38 Cl -1.9075783 0.2721282 -0.3335909 0.2444951 -1.7013731 -0.2172719 -0.3638535 -0.2872697 -1.6615872 39 Cl -1.9075783 0.2721282 0.3335909 0.2444951 -1.7013731 0.2172719 0.3638535 0.2872697 -1.6615872 40 Cl -1.9075783 -0.2721282 -0.3335909 -0.2444951 -1.7013731 0.2172719 -0.3638535 0.2872697 -1.6615872 41 Cd 2.0238112 0.0820850 -0.2422286 0.2422286 2.0238112 -0.0820850 -0.0820850 -0.2422286 2.0238112 42 Cd 2.0238112 -0.0820850 -0.2422286 -0.2422286 2.0238112 0.0820850 -0.0820850 0.2422286 2.0238112 43 Cd 2.0238112 -0.0820850 0.2422286 -0.2422286 2.0238112 -0.0820850 0.0820850 -0.2422286 2.0238112 44 Cd 2.0238112 0.0820850 0.2422286 0.2422286 2.0238112 0.0820850 0.0820850 0.2422286 2.0238112 45 Cd 2.0238112 0.0820850 -0.2422286 0.2422286 2.0238112 -0.0820850 -0.0820850 -0.2422286 2.0238112 46 Cd 2.0238112 -0.0820850 -0.2422286 -0.2422286 2.0238112 0.0820850 -0.0820850 0.2422286 2.0238112 47 Cd 2.0238112 -0.0820850 0.2422286 -0.2422286 2.0238112 -0.0820850 0.0820850 -0.2422286 2.0238112 48 Cd 2.0238112 0.0820850 0.2422286 0.2422286 2.0238112 0.0820850 0.0820850 0.2422286 2.0238112 49 Cd 2.0470738 0.0702802 0.1057334 -0.1558092 1.7227587 -0.4132810 0.3646107 -0.4489962 1.8424092 50 Cd 1.8424092 0.3646107 -0.4489962 0.1057334 2.0470738 0.0702802 -0.4132810 -0.1558092 1.7227587 51 Cd 1.7227587 -0.4132810 -0.1558092 -0.4489962 1.8424092 0.3646107 0.0702802 0.1057334 2.0470738 52 Cd 1.7227587 -0.4132810 0.1558092 -0.4489962 1.8424092 -0.3646107 -0.0702802 -0.1057334 2.0470738 53 Cd 1.8424092 -0.3646107 0.4489962 -0.1057334 2.0470738 0.0702802 0.4132810 -0.1558092 1.7227587 54 Cd 1.7227587 0.4132810 -0.1558092 0.4489962 1.8424092 -0.3646107 0.0702802 -0.1057334 2.0470738 55 Cd 1.8424092 0.3646107 0.4489962 0.1057334 2.0470738 -0.0702802 0.4132810 0.1558092 1.7227587 56 Cd 1.8424092 -0.3646107 -0.4489962 -0.1057334 2.0470738 -0.0702802 -0.4132810 0.1558092 1.7227587 57 Cd 1.7227587 0.4132810 0.1558092 0.4489962 1.8424092 0.3646107 -0.0702802 0.1057334 2.0470738 58 Cd 2.0470738 -0.0702802 -0.1057334 0.1558092 1.7227587 -0.4132810 -0.3646107 -0.4489962 1.8424092 59 Cd 2.0470738 -0.0702802 0.1057334 0.1558092 1.7227587 0.4132810 0.3646107 0.4489962 1.8424092 60 Cd 2.0470738 0.0702802 -0.1057334 -0.1558092 1.7227587 0.4132810 -0.3646107 0.4489962 1.8424092 61 Cd 2.0470738 0.0702802 0.1057334 -0.1558092 1.7227587 -0.4132810 0.3646107 -0.4489962 1.8424092 62 Cd 1.8424092 0.3646107 -0.4489962 0.1057334 2.0470738 0.0702802 -0.4132810 -0.1558092 1.7227587 63 Cd 1.7227587 -0.4132810 -0.1558092 -0.4489962 1.8424092 0.3646107 0.0702802 0.1057334 2.0470738 64 Cd 1.7227587 -0.4132810 0.1558092 -0.4489962 1.8424092 -0.3646107 -0.0702802 -0.1057334 2.0470738 65 Cd 1.8424092 -0.3646107 0.4489962 -0.1057334 2.0470738 0.0702802 0.4132810 -0.1558092 1.7227587 66 Cd 1.7227587 0.4132810 -0.1558092 0.4489962 1.8424092 -0.3646107 0.0702802 -0.1057334 2.0470738 67 Cd 1.8424092 0.3646107 0.4489962 0.1057334 2.0470738 -0.0702802 0.4132810 0.1558092 1.7227587 68 Cd 1.8424092 -0.3646107 -0.4489962 -0.1057334 2.0470738 -0.0702802 -0.4132810 0.1558092 1.7227587 69 Cd 1.7227587 0.4132810 0.1558092 0.4489962 1.8424092 0.3646107 -0.0702802 0.1057334 2.0470738 70 Cd 2.0470738 -0.0702802 -0.1057334 0.1558092 1.7227587 -0.4132810 -0.3646107 -0.4489962 1.8424092 71 Cd 2.0470738 -0.0702802 0.1057334 0.1558092 1.7227587 0.4132810 0.3646107 0.4489962 1.8424092 72 Cd 2.0470738 0.0702802 -0.1057334 -0.1558092 1.7227587 0.4132810 -0.3646107 0.4489962 1.8424092 ---------------------------------------------------------------------------- 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: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1008 Number of blocks in projector: 1008 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 136 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 360 Use standard eigh solver. Tree of FC basis block matrices: - (1008, 981), data: False |-- (360, 351), data: True |-- (648, 630), data: False |-- (648, 12), data: (648, 30) @ (30, 12) |-- (148, 136), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 400 - Time: 0.709 Solver_block: 200 / 400 - Time: 0.709 Solver_block: 300 / 400 - Time: 0.707 Solver_block: 400 / 400 - Time: 0.707 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.851 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1008 Number of blocks in projector: 1008 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 136 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 360 Use standard eigh solver. Tree of FC basis block matrices: - (1008, 981), data: False |-- (360, 351), data: True |-- (648, 630), data: False |-- (648, 12), data: (648, 30) @ (30, 12) |-- (148, 136), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:20:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:20:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.094717480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.094717480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.094717480000000 Atomic positions (fractional): 1 P 0.44827524748829 0.55172475251171 0.05172475251171 30.974 2 P 0.05172475251171 0.44827524748829 0.55172475251171 30.974 3 P 0.55172475251171 0.05172475251171 0.44827524748829 30.974 4 P 0.94827524748829 0.94827524748829 0.94827524748829 30.974 5 P 0.55172475251171 0.44827524748829 0.94827524748829 30.974 6 P 0.94827524748829 0.55172475251171 0.44827524748829 30.974 7 P 0.44827524748829 0.94827524748829 0.55172475251171 30.974 8 P 0.05172475251171 0.05172475251171 0.05172475251171 30.974 9 P 0.10405443534028 0.60405443534028 0.89594556465972 30.974 10 P 0.89594556465972 0.10405443534028 0.60405443534028 30.974 11 P 0.60405443534028 0.89594556465972 0.10405443534028 30.974 12 P 0.39594556465973 0.39594556465973 0.39594556465973 30.974 13 P 0.89594556465972 0.39594556465973 0.10405443534028 30.974 14 P 0.10405443534028 0.89594556465972 0.39594556465973 30.974 15 P 0.39594556465973 0.10405443534028 0.89594556465972 30.974 16 P 0.60405443534028 0.60405443534028 0.60405443534028 30.974 17 Cl 0.18649793652638 0.57033921043341 0.23215331761002 35.453 18 Cl 0.23215331761002 0.18649793652638 0.57033921043341 35.453 19 Cl 0.57033921043341 0.23215331761002 0.18649793652638 35.453 20 Cl 0.92966078956659 0.76784668238998 0.68649793652638 35.453 21 Cl 0.73215331761002 0.31350206347362 0.42966078956659 35.453 22 Cl 0.42966078956659 0.73215331761002 0.31350206347362 35.453 23 Cl 0.26784668238998 0.81350206347362 0.07033921043341 35.453 24 Cl 0.76784668238998 0.68649793652638 0.92966078956659 35.453 25 Cl 0.07033921043341 0.26784668238998 0.81350206347362 35.453 26 Cl 0.68649793652638 0.92966078956659 0.76784668238998 35.453 27 Cl 0.81350206347362 0.07033921043341 0.26784668238998 35.453 28 Cl 0.31350206347362 0.42966078956659 0.73215331761002 35.453 29 Cl 0.81350206347362 0.42966078956659 0.76784668238998 35.453 30 Cl 0.76784668238998 0.81350206347362 0.42966078956659 35.453 31 Cl 0.42966078956659 0.76784668238998 0.81350206347362 35.453 32 Cl 0.07033921043341 0.23215331761002 0.31350206347362 35.453 33 Cl 0.26784668238998 0.68649793652638 0.57033921043341 35.453 34 Cl 0.57033921043341 0.26784668238998 0.68649793652638 35.453 35 Cl 0.73215331761002 0.18649793652638 0.92966078956659 35.453 36 Cl 0.23215331761002 0.31350206347362 0.07033921043341 35.453 37 Cl 0.92966078956659 0.73215331761002 0.18649793652638 35.453 38 Cl 0.31350206347362 0.07033921043341 0.23215331761002 35.453 39 Cl 0.18649793652638 0.92966078956659 0.73215331761002 35.453 40 Cl 0.68649793652638 0.57033921043341 0.26784668238998 35.453 41 Cd 0.22180080812671 0.72180080812671 0.77819919187329 112.411 42 Cd 0.77819919187329 0.22180080812671 0.72180080812671 112.411 43 Cd 0.72180080812671 0.77819919187329 0.22180080812671 112.411 44 Cd 0.27819919187329 0.27819919187329 0.27819919187329 112.411 45 Cd 0.77819919187329 0.27819919187329 0.22180080812671 112.411 46 Cd 0.22180080812671 0.77819919187329 0.27819919187329 112.411 47 Cd 0.27819919187329 0.22180080812671 0.77819919187329 112.411 48 Cd 0.72180080812671 0.72180080812671 0.72180080812671 112.411 49 Cd 0.24870816449539 0.52658683032121 0.01463806285453 112.411 50 Cd 0.01463806285453 0.24870816449539 0.52658683032121 112.411 51 Cd 0.52658683032121 0.01463806285453 0.24870816449539 112.411 52 Cd 0.97341316967879 0.98536193714547 0.74870816449539 112.411 53 Cd 0.51463806285453 0.25129183550461 0.47341316967879 112.411 54 Cd 0.47341316967879 0.51463806285453 0.25129183550461 112.411 55 Cd 0.48536193714547 0.75129183550461 0.02658683032121 112.411 56 Cd 0.98536193714547 0.74870816449539 0.97341316967879 112.411 57 Cd 0.02658683032121 0.48536193714547 0.75129183550461 112.411 58 Cd 0.74870816449539 0.97341316967879 0.98536193714547 112.411 59 Cd 0.75129183550461 0.02658683032121 0.48536193714547 112.411 60 Cd 0.25129183550461 0.47341316967879 0.51463806285453 112.411 61 Cd 0.75129183550461 0.47341316967879 0.98536193714547 112.411 62 Cd 0.98536193714547 0.75129183550461 0.47341316967879 112.411 63 Cd 0.47341316967879 0.98536193714547 0.75129183550461 112.411 64 Cd 0.02658683032121 0.01463806285453 0.25129183550461 112.411 65 Cd 0.48536193714547 0.74870816449539 0.52658683032121 112.411 66 Cd 0.52658683032121 0.48536193714547 0.74870816449539 112.411 67 Cd 0.51463806285453 0.24870816449539 0.97341316967879 112.411 68 Cd 0.01463806285453 0.25129183550461 0.02658683032121 112.411 69 Cd 0.97341316967879 0.51463806285453 0.24870816449539 112.411 70 Cd 0.25129183550461 0.02658683032121 0.01463806285453 112.411 71 Cd 0.24870816449539 0.97341316967879 0.51463806285453 112.411 72 Cd 0.74870816449539 0.52658683032121 0.48536193714547 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.094717480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.094717480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.094717480000000 Atomic positions (fractional): 1 P 0.44827524748829 0.55172475251171 0.05172475251171 30.974 > 1 2 P 0.05172475251171 0.44827524748829 0.55172475251171 30.974 > 2 3 P 0.55172475251171 0.05172475251171 0.44827524748829 30.974 > 3 4 P 0.94827524748829 0.94827524748829 0.94827524748829 30.974 > 4 5 P 0.55172475251171 0.44827524748829 0.94827524748829 30.974 > 5 6 P 0.94827524748829 0.55172475251171 0.44827524748829 30.974 > 6 7 P 0.44827524748829 0.94827524748829 0.55172475251171 30.974 > 7 8 P 0.05172475251171 0.05172475251171 0.05172475251171 30.974 > 8 9 P 0.10405443534028 0.60405443534028 0.89594556465972 30.974 > 9 10 P 0.89594556465972 0.10405443534028 0.60405443534028 30.974 > 10 11 P 0.60405443534028 0.89594556465972 0.10405443534028 30.974 > 11 12 P 0.39594556465973 0.39594556465973 0.39594556465973 30.974 > 12 13 P 0.89594556465972 0.39594556465973 0.10405443534028 30.974 > 13 14 P 0.10405443534028 0.89594556465972 0.39594556465973 30.974 > 14 15 P 0.39594556465973 0.10405443534028 0.89594556465972 30.974 > 15 16 P 0.60405443534028 0.60405443534028 0.60405443534028 30.974 > 16 17 Cl 0.18649793652638 0.57033921043341 0.23215331761002 35.453 > 17 18 Cl 0.23215331761002 0.18649793652638 0.57033921043341 35.453 > 18 19 Cl 0.57033921043341 0.23215331761002 0.18649793652638 35.453 > 19 20 Cl 0.92966078956659 0.76784668238998 0.68649793652638 35.453 > 20 21 Cl 0.73215331761002 0.31350206347362 0.42966078956659 35.453 > 21 22 Cl 0.42966078956659 0.73215331761002 0.31350206347362 35.453 > 22 23 Cl 0.26784668238998 0.81350206347362 0.07033921043341 35.453 > 23 24 Cl 0.76784668238998 0.68649793652638 0.92966078956659 35.453 > 24 25 Cl 0.07033921043341 0.26784668238998 0.81350206347362 35.453 > 25 26 Cl 0.68649793652638 0.92966078956659 0.76784668238998 35.453 > 26 27 Cl 0.81350206347362 0.07033921043341 0.26784668238998 35.453 > 27 28 Cl 0.31350206347362 0.42966078956659 0.73215331761002 35.453 > 28 29 Cl 0.81350206347362 0.42966078956659 0.76784668238998 35.453 > 29 30 Cl 0.76784668238998 0.81350206347362 0.42966078956659 35.453 > 30 31 Cl 0.42966078956659 0.76784668238998 0.81350206347362 35.453 > 31 32 Cl 0.07033921043341 0.23215331761002 0.31350206347362 35.453 > 32 33 Cl 0.26784668238998 0.68649793652638 0.57033921043341 35.453 > 33 34 Cl 0.57033921043341 0.26784668238998 0.68649793652638 35.453 > 34 35 Cl 0.73215331761002 0.18649793652638 0.92966078956659 35.453 > 35 36 Cl 0.23215331761002 0.31350206347362 0.07033921043341 35.453 > 36 37 Cl 0.92966078956659 0.73215331761002 0.18649793652638 35.453 > 37 38 Cl 0.31350206347362 0.07033921043341 0.23215331761002 35.453 > 38 39 Cl 0.18649793652638 0.92966078956659 0.73215331761002 35.453 > 39 40 Cl 0.68649793652638 0.57033921043341 0.26784668238998 35.453 > 40 41 Cd 0.22180080812671 0.72180080812671 0.77819919187329 112.411 > 41 42 Cd 0.77819919187329 0.22180080812671 0.72180080812671 112.411 > 42 43 Cd 0.72180080812671 0.77819919187329 0.22180080812671 112.411 > 43 44 Cd 0.27819919187329 0.27819919187329 0.27819919187329 112.411 > 44 45 Cd 0.77819919187329 0.27819919187329 0.22180080812671 112.411 > 45 46 Cd 0.22180080812671 0.77819919187329 0.27819919187329 112.411 > 46 47 Cd 0.27819919187329 0.22180080812671 0.77819919187329 112.411 > 47 48 Cd 0.72180080812671 0.72180080812671 0.72180080812671 112.411 > 48 49 Cd 0.24870816449539 0.52658683032121 0.01463806285453 112.411 > 49 50 Cd 0.01463806285453 0.24870816449539 0.52658683032121 112.411 > 50 51 Cd 0.52658683032121 0.01463806285453 0.24870816449539 112.411 > 51 52 Cd 0.97341316967879 0.98536193714547 0.74870816449539 112.411 > 52 53 Cd 0.51463806285453 0.25129183550461 0.47341316967879 112.411 > 53 54 Cd 0.47341316967879 0.51463806285453 0.25129183550461 112.411 > 54 55 Cd 0.48536193714547 0.75129183550461 0.02658683032121 112.411 > 55 56 Cd 0.98536193714547 0.74870816449539 0.97341316967879 112.411 > 56 57 Cd 0.02658683032121 0.48536193714547 0.75129183550461 112.411 > 57 58 Cd 0.74870816449539 0.97341316967879 0.98536193714547 112.411 > 58 59 Cd 0.75129183550461 0.02658683032121 0.48536193714547 112.411 > 59 60 Cd 0.25129183550461 0.47341316967879 0.51463806285453 112.411 > 60 61 Cd 0.75129183550461 0.47341316967879 0.98536193714547 112.411 > 61 62 Cd 0.98536193714547 0.75129183550461 0.47341316967879 112.411 > 62 63 Cd 0.47341316967879 0.98536193714547 0.75129183550461 112.411 > 63 64 Cd 0.02658683032121 0.01463806285453 0.25129183550461 112.411 > 64 65 Cd 0.48536193714547 0.74870816449539 0.52658683032121 112.411 > 65 66 Cd 0.52658683032121 0.48536193714547 0.74870816449539 112.411 > 66 67 Cd 0.51463806285453 0.24870816449539 0.97341316967879 112.411 > 67 68 Cd 0.01463806285453 0.25129183550461 0.02658683032121 112.411 > 68 69 Cd 0.97341316967879 0.51463806285453 0.24870816449539 112.411 > 69 70 Cd 0.25129183550461 0.02658683032121 0.01463806285453 112.411 > 70 71 Cd 0.24870816449539 0.97341316967879 0.51463806285453 112.411 > 71 72 Cd 0.74870816449539 0.52658683032121 0.48536193714547 112.411 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.9781448 0.0000000 0.0000000 0.0000000 5.9781448 0.0000000 0.0000000 0.0000000 5.9781448 -------------------------- Born effective charges -------------------------- 1 P -1.0057914 -0.2757185 -0.3227369 -0.3227369 -1.0057914 0.2757185 -0.2757185 0.3227369 -1.0057914 2 P -1.0057914 -0.2757185 0.3227369 -0.3227369 -1.0057914 -0.2757185 0.2757185 -0.3227369 -1.0057914 3 P -1.0057914 0.2757185 -0.3227369 0.3227369 -1.0057914 -0.2757185 -0.2757185 -0.3227369 -1.0057914 4 P -1.0057914 0.2757185 0.3227369 0.3227369 -1.0057914 0.2757185 0.2757185 0.3227369 -1.0057914 5 P -1.0057914 -0.2757185 -0.3227369 -0.3227369 -1.0057914 0.2757185 -0.2757185 0.3227369 -1.0057914 6 P -1.0057914 -0.2757185 0.3227369 -0.3227369 -1.0057914 -0.2757185 0.2757185 -0.3227369 -1.0057914 7 P -1.0057914 0.2757185 -0.3227369 0.3227369 -1.0057914 -0.2757185 -0.2757185 -0.3227369 -1.0057914 8 P -1.0057914 0.2757185 0.3227369 0.3227369 -1.0057914 0.2757185 0.2757185 0.3227369 -1.0057914 9 P -1.3597229 0.1224369 -0.0863177 0.0863177 -1.3597229 -0.1224369 -0.1224369 -0.0863177 -1.3597229 10 P -1.3597229 -0.1224369 -0.0863177 -0.0863177 -1.3597229 0.1224369 -0.1224369 0.0863177 -1.3597229 11 P -1.3597229 -0.1224369 0.0863177 -0.0863177 -1.3597229 -0.1224369 0.1224369 -0.0863177 -1.3597229 12 P -1.3597229 0.1224369 0.0863177 0.0863177 -1.3597229 0.1224369 0.1224369 0.0863177 -1.3597229 13 P -1.3597229 0.1224369 -0.0863177 0.0863177 -1.3597229 -0.1224369 -0.1224369 -0.0863177 -1.3597229 14 P -1.3597229 -0.1224369 -0.0863177 -0.0863177 -1.3597229 0.1224369 -0.1224369 0.0863177 -1.3597229 15 P -1.3597229 -0.1224369 0.0863177 -0.0863177 -1.3597229 -0.1224369 0.1224369 -0.0863177 -1.3597229 16 P -1.3597229 0.1224369 0.0863177 0.0863177 -1.3597229 0.1224369 0.1224369 0.0863177 -1.3597229 17 Cl -1.9075783 -0.2721282 0.3335909 -0.2444951 -1.7013731 -0.2172719 0.3638535 -0.2872697 -1.6615872 18 Cl -1.6615872 0.3638535 -0.2872697 0.3335909 -1.9075783 -0.2721282 -0.2172719 -0.2444951 -1.7013731 19 Cl -1.7013731 -0.2172719 -0.2444951 -0.2872697 -1.6615872 0.3638535 -0.2721282 0.3335909 -1.9075783 20 Cl -1.7013731 -0.2172719 0.2444951 -0.2872697 -1.6615872 -0.3638535 0.2721282 -0.3335909 -1.9075783 21 Cl -1.6615872 -0.3638535 0.2872697 -0.3335909 -1.9075783 -0.2721282 0.2172719 -0.2444951 -1.7013731 22 Cl -1.7013731 0.2172719 -0.2444951 0.2872697 -1.6615872 -0.3638535 -0.2721282 -0.3335909 -1.9075783 23 Cl -1.6615872 0.3638535 0.2872697 0.3335909 -1.9075783 0.2721282 0.2172719 0.2444951 -1.7013731 24 Cl -1.6615872 -0.3638535 -0.2872697 -0.3335909 -1.9075783 0.2721282 -0.2172719 0.2444951 -1.7013731 25 Cl -1.7013731 0.2172719 0.2444951 0.2872697 -1.6615872 0.3638535 0.2721282 0.3335909 -1.9075783 26 Cl -1.9075783 0.2721282 -0.3335909 0.2444951 -1.7013731 -0.2172719 -0.3638535 -0.2872697 -1.6615872 27 Cl -1.9075783 0.2721282 0.3335909 0.2444951 -1.7013731 0.2172719 0.3638535 0.2872697 -1.6615872 28 Cl -1.9075783 -0.2721282 -0.3335909 -0.2444951 -1.7013731 0.2172719 -0.3638535 0.2872697 -1.6615872 29 Cl -1.9075783 -0.2721282 0.3335909 -0.2444951 -1.7013731 -0.2172719 0.3638535 -0.2872697 -1.6615872 30 Cl -1.6615872 0.3638535 -0.2872697 0.3335909 -1.9075783 -0.2721282 -0.2172719 -0.2444951 -1.7013731 31 Cl -1.7013731 -0.2172719 -0.2444951 -0.2872697 -1.6615872 0.3638535 -0.2721282 0.3335909 -1.9075783 32 Cl -1.7013731 -0.2172719 0.2444951 -0.2872697 -1.6615872 -0.3638535 0.2721282 -0.3335909 -1.9075783 33 Cl -1.6615872 -0.3638535 0.2872697 -0.3335909 -1.9075783 -0.2721282 0.2172719 -0.2444951 -1.7013731 34 Cl -1.7013731 0.2172719 -0.2444951 0.2872697 -1.6615872 -0.3638535 -0.2721282 -0.3335909 -1.9075783 35 Cl -1.6615872 0.3638535 0.2872697 0.3335909 -1.9075783 0.2721282 0.2172719 0.2444951 -1.7013731 36 Cl -1.6615872 -0.3638535 -0.2872697 -0.3335909 -1.9075783 0.2721282 -0.2172719 0.2444951 -1.7013731 37 Cl -1.7013731 0.2172719 0.2444951 0.2872697 -1.6615872 0.3638535 0.2721282 0.3335909 -1.9075783 38 Cl -1.9075783 0.2721282 -0.3335909 0.2444951 -1.7013731 -0.2172719 -0.3638535 -0.2872697 -1.6615872 39 Cl -1.9075783 0.2721282 0.3335909 0.2444951 -1.7013731 0.2172719 0.3638535 0.2872697 -1.6615872 40 Cl -1.9075783 -0.2721282 -0.3335909 -0.2444951 -1.7013731 0.2172719 -0.3638535 0.2872697 -1.6615872 41 Cd 2.0238112 0.0820850 -0.2422286 0.2422286 2.0238112 -0.0820850 -0.0820850 -0.2422286 2.0238112 42 Cd 2.0238112 -0.0820850 -0.2422286 -0.2422286 2.0238112 0.0820850 -0.0820850 0.2422286 2.0238112 43 Cd 2.0238112 -0.0820850 0.2422286 -0.2422286 2.0238112 -0.0820850 0.0820850 -0.2422286 2.0238112 44 Cd 2.0238112 0.0820850 0.2422286 0.2422286 2.0238112 0.0820850 0.0820850 0.2422286 2.0238112 45 Cd 2.0238112 0.0820850 -0.2422286 0.2422286 2.0238112 -0.0820850 -0.0820850 -0.2422286 2.0238112 46 Cd 2.0238112 -0.0820850 -0.2422286 -0.2422286 2.0238112 0.0820850 -0.0820850 0.2422286 2.0238112 47 Cd 2.0238112 -0.0820850 0.2422286 -0.2422286 2.0238112 -0.0820850 0.0820850 -0.2422286 2.0238112 48 Cd 2.0238112 0.0820850 0.2422286 0.2422286 2.0238112 0.0820850 0.0820850 0.2422286 2.0238112 49 Cd 2.0470738 0.0702802 0.1057334 -0.1558092 1.7227587 -0.4132810 0.3646107 -0.4489962 1.8424092 50 Cd 1.8424092 0.3646107 -0.4489962 0.1057334 2.0470738 0.0702802 -0.4132810 -0.1558092 1.7227587 51 Cd 1.7227587 -0.4132810 -0.1558092 -0.4489962 1.8424092 0.3646107 0.0702802 0.1057334 2.0470738 52 Cd 1.7227587 -0.4132810 0.1558092 -0.4489962 1.8424092 -0.3646107 -0.0702802 -0.1057334 2.0470738 53 Cd 1.8424092 -0.3646107 0.4489962 -0.1057334 2.0470738 0.0702802 0.4132810 -0.1558092 1.7227587 54 Cd 1.7227587 0.4132810 -0.1558092 0.4489962 1.8424092 -0.3646107 0.0702802 -0.1057334 2.0470738 55 Cd 1.8424092 0.3646107 0.4489962 0.1057334 2.0470738 -0.0702802 0.4132810 0.1558092 1.7227587 56 Cd 1.8424092 -0.3646107 -0.4489962 -0.1057334 2.0470738 -0.0702802 -0.4132810 0.1558092 1.7227587 57 Cd 1.7227587 0.4132810 0.1558092 0.4489962 1.8424092 0.3646107 -0.0702802 0.1057334 2.0470738 58 Cd 2.0470738 -0.0702802 -0.1057334 0.1558092 1.7227587 -0.4132810 -0.3646107 -0.4489962 1.8424092 59 Cd 2.0470738 -0.0702802 0.1057334 0.1558092 1.7227587 0.4132810 0.3646107 0.4489962 1.8424092 60 Cd 2.0470738 0.0702802 -0.1057334 -0.1558092 1.7227587 0.4132810 -0.3646107 0.4489962 1.8424092 61 Cd 2.0470738 0.0702802 0.1057334 -0.1558092 1.7227587 -0.4132810 0.3646107 -0.4489962 1.8424092 62 Cd 1.8424092 0.3646107 -0.4489962 0.1057334 2.0470738 0.0702802 -0.4132810 -0.1558092 1.7227587 63 Cd 1.7227587 -0.4132810 -0.1558092 -0.4489962 1.8424092 0.3646107 0.0702802 0.1057334 2.0470738 64 Cd 1.7227587 -0.4132810 0.1558092 -0.4489962 1.8424092 -0.3646107 -0.0702802 -0.1057334 2.0470738 65 Cd 1.8424092 -0.3646107 0.4489962 -0.1057334 2.0470738 0.0702802 0.4132810 -0.1558092 1.7227587 66 Cd 1.7227587 0.4132810 -0.1558092 0.4489962 1.8424092 -0.3646107 0.0702802 -0.1057334 2.0470738 67 Cd 1.8424092 0.3646107 0.4489962 0.1057334 2.0470738 -0.0702802 0.4132810 0.1558092 1.7227587 68 Cd 1.8424092 -0.3646107 -0.4489962 -0.1057334 2.0470738 -0.0702802 -0.4132810 0.1558092 1.7227587 69 Cd 1.7227587 0.4132810 0.1558092 0.4489962 1.8424092 0.3646107 -0.0702802 0.1057334 2.0470738 70 Cd 2.0470738 -0.0702802 -0.1057334 0.1558092 1.7227587 -0.4132810 -0.3646107 -0.4489962 1.8424092 71 Cd 2.0470738 -0.0702802 0.1057334 0.1558092 1.7227587 0.4132810 0.3646107 0.4489962 1.8424092 72 Cd 2.0470738 0.0702802 -0.1057334 -0.1558092 1.7227587 0.4132810 -0.3646107 0.4489962 1.8424092 ---------------------------------------------------------------------------- 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] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) 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 08:20:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:20:32]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.094717480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.094717480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.094717480000000 Atomic positions (fractional): 1 P 0.44827524748829 0.55172475251171 0.05172475251171 30.974 2 P 0.05172475251171 0.44827524748829 0.55172475251171 30.974 3 P 0.55172475251171 0.05172475251171 0.44827524748829 30.974 4 P 0.94827524748829 0.94827524748829 0.94827524748829 30.974 5 P 0.55172475251171 0.44827524748829 0.94827524748829 30.974 6 P 0.94827524748829 0.55172475251171 0.44827524748829 30.974 7 P 0.44827524748829 0.94827524748829 0.55172475251171 30.974 8 P 0.05172475251171 0.05172475251171 0.05172475251171 30.974 9 P 0.10405443534028 0.60405443534028 0.89594556465972 30.974 10 P 0.89594556465972 0.10405443534028 0.60405443534028 30.974 11 P 0.60405443534028 0.89594556465972 0.10405443534028 30.974 12 P 0.39594556465973 0.39594556465973 0.39594556465973 30.974 13 P 0.89594556465972 0.39594556465973 0.10405443534028 30.974 14 P 0.10405443534028 0.89594556465972 0.39594556465973 30.974 15 P 0.39594556465973 0.10405443534028 0.89594556465972 30.974 16 P 0.60405443534028 0.60405443534028 0.60405443534028 30.974 17 Cl 0.18649793652638 0.57033921043341 0.23215331761002 35.453 18 Cl 0.23215331761002 0.18649793652638 0.57033921043341 35.453 19 Cl 0.57033921043341 0.23215331761002 0.18649793652638 35.453 20 Cl 0.92966078956659 0.76784668238998 0.68649793652638 35.453 21 Cl 0.73215331761002 0.31350206347362 0.42966078956659 35.453 22 Cl 0.42966078956659 0.73215331761002 0.31350206347362 35.453 23 Cl 0.26784668238998 0.81350206347362 0.07033921043341 35.453 24 Cl 0.76784668238998 0.68649793652638 0.92966078956659 35.453 25 Cl 0.07033921043341 0.26784668238998 0.81350206347362 35.453 26 Cl 0.68649793652638 0.92966078956659 0.76784668238998 35.453 27 Cl 0.81350206347362 0.07033921043341 0.26784668238998 35.453 28 Cl 0.31350206347362 0.42966078956659 0.73215331761002 35.453 29 Cl 0.81350206347362 0.42966078956659 0.76784668238998 35.453 30 Cl 0.76784668238998 0.81350206347362 0.42966078956659 35.453 31 Cl 0.42966078956659 0.76784668238998 0.81350206347362 35.453 32 Cl 0.07033921043341 0.23215331761002 0.31350206347362 35.453 33 Cl 0.26784668238998 0.68649793652638 0.57033921043341 35.453 34 Cl 0.57033921043341 0.26784668238998 0.68649793652638 35.453 35 Cl 0.73215331761002 0.18649793652638 0.92966078956659 35.453 36 Cl 0.23215331761002 0.31350206347362 0.07033921043341 35.453 37 Cl 0.92966078956659 0.73215331761002 0.18649793652638 35.453 38 Cl 0.31350206347362 0.07033921043341 0.23215331761002 35.453 39 Cl 0.18649793652638 0.92966078956659 0.73215331761002 35.453 40 Cl 0.68649793652638 0.57033921043341 0.26784668238998 35.453 41 Cd 0.22180080812671 0.72180080812671 0.77819919187329 112.411 42 Cd 0.77819919187329 0.22180080812671 0.72180080812671 112.411 43 Cd 0.72180080812671 0.77819919187329 0.22180080812671 112.411 44 Cd 0.27819919187329 0.27819919187329 0.27819919187329 112.411 45 Cd 0.77819919187329 0.27819919187329 0.22180080812671 112.411 46 Cd 0.22180080812671 0.77819919187329 0.27819919187329 112.411 47 Cd 0.27819919187329 0.22180080812671 0.77819919187329 112.411 48 Cd 0.72180080812671 0.72180080812671 0.72180080812671 112.411 49 Cd 0.24870816449539 0.52658683032121 0.01463806285453 112.411 50 Cd 0.01463806285453 0.24870816449539 0.52658683032121 112.411 51 Cd 0.52658683032121 0.01463806285453 0.24870816449539 112.411 52 Cd 0.97341316967879 0.98536193714547 0.74870816449539 112.411 53 Cd 0.51463806285453 0.25129183550461 0.47341316967879 112.411 54 Cd 0.47341316967879 0.51463806285453 0.25129183550461 112.411 55 Cd 0.48536193714547 0.75129183550461 0.02658683032121 112.411 56 Cd 0.98536193714547 0.74870816449539 0.97341316967879 112.411 57 Cd 0.02658683032121 0.48536193714547 0.75129183550461 112.411 58 Cd 0.74870816449539 0.97341316967879 0.98536193714547 112.411 59 Cd 0.75129183550461 0.02658683032121 0.48536193714547 112.411 60 Cd 0.25129183550461 0.47341316967879 0.51463806285453 112.411 61 Cd 0.75129183550461 0.47341316967879 0.98536193714547 112.411 62 Cd 0.98536193714547 0.75129183550461 0.47341316967879 112.411 63 Cd 0.47341316967879 0.98536193714547 0.75129183550461 112.411 64 Cd 0.02658683032121 0.01463806285453 0.25129183550461 112.411 65 Cd 0.48536193714547 0.74870816449539 0.52658683032121 112.411 66 Cd 0.52658683032121 0.48536193714547 0.74870816449539 112.411 67 Cd 0.51463806285453 0.24870816449539 0.97341316967879 112.411 68 Cd 0.01463806285453 0.25129183550461 0.02658683032121 112.411 69 Cd 0.97341316967879 0.51463806285453 0.24870816449539 112.411 70 Cd 0.25129183550461 0.02658683032121 0.01463806285453 112.411 71 Cd 0.24870816449539 0.97341316967879 0.51463806285453 112.411 72 Cd 0.74870816449539 0.52658683032121 0.48536193714547 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.094717480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.094717480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.094717480000000 Atomic positions (fractional): 1 P 0.44827524748829 0.55172475251171 0.05172475251171 30.974 > 1 2 P 0.05172475251171 0.44827524748829 0.55172475251171 30.974 > 2 3 P 0.55172475251171 0.05172475251171 0.44827524748829 30.974 > 3 4 P 0.94827524748829 0.94827524748829 0.94827524748829 30.974 > 4 5 P 0.55172475251171 0.44827524748829 0.94827524748829 30.974 > 5 6 P 0.94827524748829 0.55172475251171 0.44827524748829 30.974 > 6 7 P 0.44827524748829 0.94827524748829 0.55172475251171 30.974 > 7 8 P 0.05172475251171 0.05172475251171 0.05172475251171 30.974 > 8 9 P 0.10405443534028 0.60405443534028 0.89594556465972 30.974 > 9 10 P 0.89594556465972 0.10405443534028 0.60405443534028 30.974 > 10 11 P 0.60405443534028 0.89594556465972 0.10405443534028 30.974 > 11 12 P 0.39594556465973 0.39594556465973 0.39594556465973 30.974 > 12 13 P 0.89594556465972 0.39594556465973 0.10405443534028 30.974 > 13 14 P 0.10405443534028 0.89594556465972 0.39594556465973 30.974 > 14 15 P 0.39594556465973 0.10405443534028 0.89594556465972 30.974 > 15 16 P 0.60405443534028 0.60405443534028 0.60405443534028 30.974 > 16 17 Cl 0.18649793652638 0.57033921043341 0.23215331761002 35.453 > 17 18 Cl 0.23215331761002 0.18649793652638 0.57033921043341 35.453 > 18 19 Cl 0.57033921043341 0.23215331761002 0.18649793652638 35.453 > 19 20 Cl 0.92966078956659 0.76784668238998 0.68649793652638 35.453 > 20 21 Cl 0.73215331761002 0.31350206347362 0.42966078956659 35.453 > 21 22 Cl 0.42966078956659 0.73215331761002 0.31350206347362 35.453 > 22 23 Cl 0.26784668238998 0.81350206347362 0.07033921043341 35.453 > 23 24 Cl 0.76784668238998 0.68649793652638 0.92966078956659 35.453 > 24 25 Cl 0.07033921043341 0.26784668238998 0.81350206347362 35.453 > 25 26 Cl 0.68649793652638 0.92966078956659 0.76784668238998 35.453 > 26 27 Cl 0.81350206347362 0.07033921043341 0.26784668238998 35.453 > 27 28 Cl 0.31350206347362 0.42966078956659 0.73215331761002 35.453 > 28 29 Cl 0.81350206347362 0.42966078956659 0.76784668238998 35.453 > 29 30 Cl 0.76784668238998 0.81350206347362 0.42966078956659 35.453 > 30 31 Cl 0.42966078956659 0.76784668238998 0.81350206347362 35.453 > 31 32 Cl 0.07033921043341 0.23215331761002 0.31350206347362 35.453 > 32 33 Cl 0.26784668238998 0.68649793652638 0.57033921043341 35.453 > 33 34 Cl 0.57033921043341 0.26784668238998 0.68649793652638 35.453 > 34 35 Cl 0.73215331761002 0.18649793652638 0.92966078956659 35.453 > 35 36 Cl 0.23215331761002 0.31350206347362 0.07033921043341 35.453 > 36 37 Cl 0.92966078956659 0.73215331761002 0.18649793652638 35.453 > 37 38 Cl 0.31350206347362 0.07033921043341 0.23215331761002 35.453 > 38 39 Cl 0.18649793652638 0.92966078956659 0.73215331761002 35.453 > 39 40 Cl 0.68649793652638 0.57033921043341 0.26784668238998 35.453 > 40 41 Cd 0.22180080812671 0.72180080812671 0.77819919187329 112.411 > 41 42 Cd 0.77819919187329 0.22180080812671 0.72180080812671 112.411 > 42 43 Cd 0.72180080812671 0.77819919187329 0.22180080812671 112.411 > 43 44 Cd 0.27819919187329 0.27819919187329 0.27819919187329 112.411 > 44 45 Cd 0.77819919187329 0.27819919187329 0.22180080812671 112.411 > 45 46 Cd 0.22180080812671 0.77819919187329 0.27819919187329 112.411 > 46 47 Cd 0.27819919187329 0.22180080812671 0.77819919187329 112.411 > 47 48 Cd 0.72180080812671 0.72180080812671 0.72180080812671 112.411 > 48 49 Cd 0.24870816449539 0.52658683032121 0.01463806285453 112.411 > 49 50 Cd 0.01463806285453 0.24870816449539 0.52658683032121 112.411 > 50 51 Cd 0.52658683032121 0.01463806285453 0.24870816449539 112.411 > 51 52 Cd 0.97341316967879 0.98536193714547 0.74870816449539 112.411 > 52 53 Cd 0.51463806285453 0.25129183550461 0.47341316967879 112.411 > 53 54 Cd 0.47341316967879 0.51463806285453 0.25129183550461 112.411 > 54 55 Cd 0.48536193714547 0.75129183550461 0.02658683032121 112.411 > 55 56 Cd 0.98536193714547 0.74870816449539 0.97341316967879 112.411 > 56 57 Cd 0.02658683032121 0.48536193714547 0.75129183550461 112.411 > 57 58 Cd 0.74870816449539 0.97341316967879 0.98536193714547 112.411 > 58 59 Cd 0.75129183550461 0.02658683032121 0.48536193714547 112.411 > 59 60 Cd 0.25129183550461 0.47341316967879 0.51463806285453 112.411 > 60 61 Cd 0.75129183550461 0.47341316967879 0.98536193714547 112.411 > 61 62 Cd 0.98536193714547 0.75129183550461 0.47341316967879 112.411 > 62 63 Cd 0.47341316967879 0.98536193714547 0.75129183550461 112.411 > 63 64 Cd 0.02658683032121 0.01463806285453 0.25129183550461 112.411 > 64 65 Cd 0.48536193714547 0.74870816449539 0.52658683032121 112.411 > 65 66 Cd 0.52658683032121 0.48536193714547 0.74870816449539 112.411 > 66 67 Cd 0.51463806285453 0.24870816449539 0.97341316967879 112.411 > 67 68 Cd 0.01463806285453 0.25129183550461 0.02658683032121 112.411 > 68 69 Cd 0.97341316967879 0.51463806285453 0.24870816449539 112.411 > 69 70 Cd 0.25129183550461 0.02658683032121 0.01463806285453 112.411 > 70 71 Cd 0.24870816449539 0.97341316967879 0.51463806285453 112.411 > 71 72 Cd 0.74870816449539 0.52658683032121 0.48536193714547 112.411 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.9781448 0.0000000 0.0000000 0.0000000 5.9781448 0.0000000 0.0000000 0.0000000 5.9781448 -------------------------- Born effective charges -------------------------- 1 P -1.0057914 -0.2757185 -0.3227369 -0.3227369 -1.0057914 0.2757185 -0.2757185 0.3227369 -1.0057914 2 P -1.0057914 -0.2757185 0.3227369 -0.3227369 -1.0057914 -0.2757185 0.2757185 -0.3227369 -1.0057914 3 P -1.0057914 0.2757185 -0.3227369 0.3227369 -1.0057914 -0.2757185 -0.2757185 -0.3227369 -1.0057914 4 P -1.0057914 0.2757185 0.3227369 0.3227369 -1.0057914 0.2757185 0.2757185 0.3227369 -1.0057914 5 P -1.0057914 -0.2757185 -0.3227369 -0.3227369 -1.0057914 0.2757185 -0.2757185 0.3227369 -1.0057914 6 P -1.0057914 -0.2757185 0.3227369 -0.3227369 -1.0057914 -0.2757185 0.2757185 -0.3227369 -1.0057914 7 P -1.0057914 0.2757185 -0.3227369 0.3227369 -1.0057914 -0.2757185 -0.2757185 -0.3227369 -1.0057914 8 P -1.0057914 0.2757185 0.3227369 0.3227369 -1.0057914 0.2757185 0.2757185 0.3227369 -1.0057914 9 P -1.3597229 0.1224369 -0.0863177 0.0863177 -1.3597229 -0.1224369 -0.1224369 -0.0863177 -1.3597229 10 P -1.3597229 -0.1224369 -0.0863177 -0.0863177 -1.3597229 0.1224369 -0.1224369 0.0863177 -1.3597229 11 P -1.3597229 -0.1224369 0.0863177 -0.0863177 -1.3597229 -0.1224369 0.1224369 -0.0863177 -1.3597229 12 P -1.3597229 0.1224369 0.0863177 0.0863177 -1.3597229 0.1224369 0.1224369 0.0863177 -1.3597229 13 P -1.3597229 0.1224369 -0.0863177 0.0863177 -1.3597229 -0.1224369 -0.1224369 -0.0863177 -1.3597229 14 P -1.3597229 -0.1224369 -0.0863177 -0.0863177 -1.3597229 0.1224369 -0.1224369 0.0863177 -1.3597229 15 P -1.3597229 -0.1224369 0.0863177 -0.0863177 -1.3597229 -0.1224369 0.1224369 -0.0863177 -1.3597229 16 P -1.3597229 0.1224369 0.0863177 0.0863177 -1.3597229 0.1224369 0.1224369 0.0863177 -1.3597229 17 Cl -1.9075783 -0.2721282 0.3335909 -0.2444951 -1.7013731 -0.2172719 0.3638535 -0.2872697 -1.6615872 18 Cl -1.6615872 0.3638535 -0.2872697 0.3335909 -1.9075783 -0.2721282 -0.2172719 -0.2444951 -1.7013731 19 Cl -1.7013731 -0.2172719 -0.2444951 -0.2872697 -1.6615872 0.3638535 -0.2721282 0.3335909 -1.9075783 20 Cl -1.7013731 -0.2172719 0.2444951 -0.2872697 -1.6615872 -0.3638535 0.2721282 -0.3335909 -1.9075783 21 Cl -1.6615872 -0.3638535 0.2872697 -0.3335909 -1.9075783 -0.2721282 0.2172719 -0.2444951 -1.7013731 22 Cl -1.7013731 0.2172719 -0.2444951 0.2872697 -1.6615872 -0.3638535 -0.2721282 -0.3335909 -1.9075783 23 Cl -1.6615872 0.3638535 0.2872697 0.3335909 -1.9075783 0.2721282 0.2172719 0.2444951 -1.7013731 24 Cl -1.6615872 -0.3638535 -0.2872697 -0.3335909 -1.9075783 0.2721282 -0.2172719 0.2444951 -1.7013731 25 Cl -1.7013731 0.2172719 0.2444951 0.2872697 -1.6615872 0.3638535 0.2721282 0.3335909 -1.9075783 26 Cl -1.9075783 0.2721282 -0.3335909 0.2444951 -1.7013731 -0.2172719 -0.3638535 -0.2872697 -1.6615872 27 Cl -1.9075783 0.2721282 0.3335909 0.2444951 -1.7013731 0.2172719 0.3638535 0.2872697 -1.6615872 28 Cl -1.9075783 -0.2721282 -0.3335909 -0.2444951 -1.7013731 0.2172719 -0.3638535 0.2872697 -1.6615872 29 Cl -1.9075783 -0.2721282 0.3335909 -0.2444951 -1.7013731 -0.2172719 0.3638535 -0.2872697 -1.6615872 30 Cl -1.6615872 0.3638535 -0.2872697 0.3335909 -1.9075783 -0.2721282 -0.2172719 -0.2444951 -1.7013731 31 Cl -1.7013731 -0.2172719 -0.2444951 -0.2872697 -1.6615872 0.3638535 -0.2721282 0.3335909 -1.9075783 32 Cl -1.7013731 -0.2172719 0.2444951 -0.2872697 -1.6615872 -0.3638535 0.2721282 -0.3335909 -1.9075783 33 Cl -1.6615872 -0.3638535 0.2872697 -0.3335909 -1.9075783 -0.2721282 0.2172719 -0.2444951 -1.7013731 34 Cl -1.7013731 0.2172719 -0.2444951 0.2872697 -1.6615872 -0.3638535 -0.2721282 -0.3335909 -1.9075783 35 Cl -1.6615872 0.3638535 0.2872697 0.3335909 -1.9075783 0.2721282 0.2172719 0.2444951 -1.7013731 36 Cl -1.6615872 -0.3638535 -0.2872697 -0.3335909 -1.9075783 0.2721282 -0.2172719 0.2444951 -1.7013731 37 Cl -1.7013731 0.2172719 0.2444951 0.2872697 -1.6615872 0.3638535 0.2721282 0.3335909 -1.9075783 38 Cl -1.9075783 0.2721282 -0.3335909 0.2444951 -1.7013731 -0.2172719 -0.3638535 -0.2872697 -1.6615872 39 Cl -1.9075783 0.2721282 0.3335909 0.2444951 -1.7013731 0.2172719 0.3638535 0.2872697 -1.6615872 40 Cl -1.9075783 -0.2721282 -0.3335909 -0.2444951 -1.7013731 0.2172719 -0.3638535 0.2872697 -1.6615872 41 Cd 2.0238112 0.0820850 -0.2422286 0.2422286 2.0238112 -0.0820850 -0.0820850 -0.2422286 2.0238112 42 Cd 2.0238112 -0.0820850 -0.2422286 -0.2422286 2.0238112 0.0820850 -0.0820850 0.2422286 2.0238112 43 Cd 2.0238112 -0.0820850 0.2422286 -0.2422286 2.0238112 -0.0820850 0.0820850 -0.2422286 2.0238112 44 Cd 2.0238112 0.0820850 0.2422286 0.2422286 2.0238112 0.0820850 0.0820850 0.2422286 2.0238112 45 Cd 2.0238112 0.0820850 -0.2422286 0.2422286 2.0238112 -0.0820850 -0.0820850 -0.2422286 2.0238112 46 Cd 2.0238112 -0.0820850 -0.2422286 -0.2422286 2.0238112 0.0820850 -0.0820850 0.2422286 2.0238112 47 Cd 2.0238112 -0.0820850 0.2422286 -0.2422286 2.0238112 -0.0820850 0.0820850 -0.2422286 2.0238112 48 Cd 2.0238112 0.0820850 0.2422286 0.2422286 2.0238112 0.0820850 0.0820850 0.2422286 2.0238112 49 Cd 2.0470738 0.0702802 0.1057334 -0.1558092 1.7227587 -0.4132810 0.3646107 -0.4489962 1.8424092 50 Cd 1.8424092 0.3646107 -0.4489962 0.1057334 2.0470738 0.0702802 -0.4132810 -0.1558092 1.7227587 51 Cd 1.7227587 -0.4132810 -0.1558092 -0.4489962 1.8424092 0.3646107 0.0702802 0.1057334 2.0470738 52 Cd 1.7227587 -0.4132810 0.1558092 -0.4489962 1.8424092 -0.3646107 -0.0702802 -0.1057334 2.0470738 53 Cd 1.8424092 -0.3646107 0.4489962 -0.1057334 2.0470738 0.0702802 0.4132810 -0.1558092 1.7227587 54 Cd 1.7227587 0.4132810 -0.1558092 0.4489962 1.8424092 -0.3646107 0.0702802 -0.1057334 2.0470738 55 Cd 1.8424092 0.3646107 0.4489962 0.1057334 2.0470738 -0.0702802 0.4132810 0.1558092 1.7227587 56 Cd 1.8424092 -0.3646107 -0.4489962 -0.1057334 2.0470738 -0.0702802 -0.4132810 0.1558092 1.7227587 57 Cd 1.7227587 0.4132810 0.1558092 0.4489962 1.8424092 0.3646107 -0.0702802 0.1057334 2.0470738 58 Cd 2.0470738 -0.0702802 -0.1057334 0.1558092 1.7227587 -0.4132810 -0.3646107 -0.4489962 1.8424092 59 Cd 2.0470738 -0.0702802 0.1057334 0.1558092 1.7227587 0.4132810 0.3646107 0.4489962 1.8424092 60 Cd 2.0470738 0.0702802 -0.1057334 -0.1558092 1.7227587 0.4132810 -0.3646107 0.4489962 1.8424092 61 Cd 2.0470738 0.0702802 0.1057334 -0.1558092 1.7227587 -0.4132810 0.3646107 -0.4489962 1.8424092 62 Cd 1.8424092 0.3646107 -0.4489962 0.1057334 2.0470738 0.0702802 -0.4132810 -0.1558092 1.7227587 63 Cd 1.7227587 -0.4132810 -0.1558092 -0.4489962 1.8424092 0.3646107 0.0702802 0.1057334 2.0470738 64 Cd 1.7227587 -0.4132810 0.1558092 -0.4489962 1.8424092 -0.3646107 -0.0702802 -0.1057334 2.0470738 65 Cd 1.8424092 -0.3646107 0.4489962 -0.1057334 2.0470738 0.0702802 0.4132810 -0.1558092 1.7227587 66 Cd 1.7227587 0.4132810 -0.1558092 0.4489962 1.8424092 -0.3646107 0.0702802 -0.1057334 2.0470738 67 Cd 1.8424092 0.3646107 0.4489962 0.1057334 2.0470738 -0.0702802 0.4132810 0.1558092 1.7227587 68 Cd 1.8424092 -0.3646107 -0.4489962 -0.1057334 2.0470738 -0.0702802 -0.4132810 0.1558092 1.7227587 69 Cd 1.7227587 0.4132810 0.1558092 0.4489962 1.8424092 0.3646107 -0.0702802 0.1057334 2.0470738 70 Cd 2.0470738 -0.0702802 -0.1057334 0.1558092 1.7227587 -0.4132810 -0.3646107 -0.4489962 1.8424092 71 Cd 2.0470738 -0.0702802 0.1057334 0.1558092 1.7227587 0.4132810 0.3646107 0.4489962 1.8424092 72 Cd 2.0470738 0.0702802 -0.1057334 -0.1558092 1.7227587 0.4132810 -0.3646107 0.4489962 1.8424092 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 4 ] 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: 0.34, Number of G-points: 305, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/11) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 11 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 0.890 ( 0.000 0.000 0.000) 0.000 0.890 ( 0.000 0.000 0.000) 0.000 0.890 ( 0.000 0.000 0.000) 0.000 1.049 ( 0.000 0.000 0.000) 0.000 1.049 ( 0.000 0.000 0.000) 0.000 1.049 ( 0.000 0.000 0.000) 0.000 1.092 ( 0.000 0.000 0.000) 0.000 1.092 ( 0.000 0.000 0.000) 0.000 1.128 ( 0.000 0.000 0.000) 0.000 1.128 ( 0.000 0.000 0.000) 0.000 1.128 ( 0.000 0.000 0.000) 0.000 1.142 ( 0.000 0.000 0.000) 0.000 1.158 ( 0.000 0.000 0.000) 0.000 1.158 ( 0.000 0.000 0.000) 0.000 1.204 ( 0.000 0.000 0.000) 0.000 1.204 ( 0.000 0.000 0.000) 0.000 1.204 ( 0.000 0.000 0.000) 0.000 1.239 ( 0.000 0.000 0.000) 0.000 1.284 ( 0.000 0.000 0.000) 0.000 1.284 ( 0.000 0.000 0.000) 0.000 1.284 ( 0.000 0.000 0.000) 0.000 1.325 ( 0.000 0.000 0.000) 0.000 1.325 ( 0.000 0.000 0.000) 0.000 1.328 ( 0.000 0.000 0.000) 0.000 1.328 ( 0.000 0.000 0.000) 0.000 1.328 ( 0.000 0.000 0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.546 ( 0.000 0.000 0.000) 0.000 1.546 ( 0.000 0.000 0.000) 0.000 1.546 ( 0.000 0.000 0.000) 0.000 1.585 ( 0.000 0.000 0.000) 0.000 1.604 ( 0.000 0.000 0.000) 0.000 1.604 ( 0.000 0.000 0.000) 0.000 1.604 ( 0.000 0.000 0.000) 0.000 1.659 ( 0.000 0.000 0.000) 0.000 1.659 ( 0.000 0.000 0.000) 0.000 1.662 ( 0.000 0.000 0.000) 0.000 1.662 ( 0.000 0.000 0.000) 0.000 1.662 ( 0.000 0.000 0.000) 0.000 1.701 ( 0.000 0.000 0.000) 0.000 1.701 ( 0.000 0.000 0.000) 0.000 1.730 ( 0.000 0.000 0.000) 0.000 1.730 ( 0.000 0.000 0.000) 0.000 1.730 ( 0.000 0.000 0.000) 0.000 1.748 ( 0.000 0.000 0.000) 0.000 1.748 ( 0.000 0.000 0.000) 0.000 1.748 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.897 ( 0.000 0.000 0.000) 0.000 1.897 ( 0.000 0.000 0.000) 0.000 1.897 ( 0.000 0.000 0.000) 0.000 1.935 ( 0.000 0.000 0.000) 0.000 1.935 ( 0.000 0.000 0.000) 0.000 2.105 ( 0.000 0.000 0.000) 0.000 2.105 ( 0.000 0.000 0.000) 0.000 2.105 ( 0.000 0.000 0.000) 0.000 2.143 ( 0.000 0.000 0.000) 0.000 2.143 ( 0.000 0.000 0.000) 0.000 2.143 ( 0.000 0.000 0.000) 0.000 2.228 ( 0.000 0.000 0.000) 0.000 2.270 ( 0.000 0.000 0.000) 0.000 2.270 ( 0.000 0.000 0.000) 0.000 2.270 ( 0.000 0.000 0.000) 0.000 2.315 ( 0.000 0.000 0.000) 0.000 2.315 ( 0.000 0.000 0.000) 0.000 2.355 ( 0.000 0.000 0.000) 0.000 2.355 ( 0.000 0.000 0.000) 0.000 2.355 ( 0.000 0.000 0.000) 0.000 2.413 ( 0.000 0.000 0.000) 0.000 2.413 ( 0.000 0.000 0.000) 0.000 2.448 ( 0.000 0.000 0.000) 0.000 2.448 ( 0.000 0.000 0.000) 0.000 2.448 ( 0.000 0.000 0.000) 0.000 2.485 ( 0.000 0.000 0.000) 0.000 2.485 ( 0.000 0.000 0.000) 0.000 2.485 ( 0.000 0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 3.140 ( 0.000 0.000 0.000) 0.000 3.235 ( 0.000 0.000 0.000) 0.000 3.235 ( 0.000 0.000 0.000) 0.000 3.235 ( 0.000 0.000 0.000) 0.000 3.243 ( 0.000 0.000 0.000) 0.000 3.327 ( 0.000 0.000 0.000) 0.000 3.327 ( 0.000 0.000 0.000) 0.000 3.327 ( 0.000 0.000 0.000) 0.000 3.336 ( 0.000 0.000 0.000) 0.000 3.336 ( 0.000 0.000 0.000) 0.000 3.365 ( 0.000 0.000 0.000) 0.000 3.365 ( 0.000 0.000 0.000) 0.000 3.365 ( 0.000 0.000 0.000) 0.000 3.514 ( 0.000 0.000 0.000) 0.000 3.514 ( 0.000 0.000 0.000) 0.000 3.514 ( 0.000 0.000 0.000) 0.000 3.611 ( 0.000 0.000 0.000) 0.000 3.611 ( 0.000 0.000 0.000) 0.000 3.625 ( 0.000 0.000 0.000) 0.000 3.625 ( 0.000 0.000 0.000) 0.000 3.625 ( 0.000 0.000 0.000) 0.000 3.726 ( 0.000 0.000 0.000) 0.000 3.726 ( 0.000 0.000 0.000) 0.000 3.726 ( 0.000 0.000 0.000) 0.000 3.921 ( 0.000 0.000 0.000) 0.000 3.921 ( 0.000 0.000 0.000) 0.000 3.921 ( 0.000 0.000 0.000) 0.000 3.955 ( 0.000 0.000 0.000) 0.000 3.955 ( 0.000 0.000 0.000) 0.000 3.955 ( 0.000 0.000 0.000) 0.000 4.106 ( 0.000 0.000 0.000) 0.000 4.555 ( 0.000 0.000 0.000) 0.000 4.555 ( 0.000 0.000 0.000) 0.000 4.555 ( 0.000 0.000 0.000) 0.000 4.645 ( 0.000 0.000 0.000) 0.000 4.645 ( 0.000 0.000 0.000) 0.000 4.645 ( 0.000 0.000 0.000) 0.000 4.663 ( 0.000 0.000 0.000) 0.000 4.683 ( 0.000 0.000 0.000) 0.000 4.683 ( 0.000 0.000 0.000) 0.000 4.683 ( 0.000 0.000 0.000) 0.000 4.748 ( 0.000 0.000 0.000) 0.000 4.748 ( 0.000 0.000 0.000) 0.000 4.757 ( 0.000 0.000 0.000) 0.000 4.757 ( 0.000 0.000 0.000) 0.000 4.757 ( 0.000 0.000 0.000) 0.000 4.790 ( 0.000 0.000 0.000) 0.000 4.790 ( 0.000 0.000 0.000) 0.000 4.950 ( 0.000 0.000 0.000) 0.000 4.950 ( 0.000 0.000 0.000) 0.000 4.950 ( 0.000 0.000 0.000) 0.000 5.058 ( 0.000 0.000 0.000) 0.000 5.058 ( 0.000 0.000 0.000) 0.000 5.058 ( 0.000 0.000 0.000) 0.000 5.131 ( 0.000 0.000 0.000) 0.000 5.131 ( 0.000 0.000 0.000) 0.000 5.131 ( 0.000 0.000 0.000) 0.000 5.181 ( 0.000 0.000 0.000) 0.000 5.181 ( 0.000 0.000 0.000) 0.000 5.197 ( 0.000 0.000 0.000) 0.000 5.197 ( 0.000 0.000 0.000) 0.000 5.197 ( 0.000 0.000 0.000) 0.000 5.233 ( 0.000 0.000 0.000) 0.000 5.233 ( 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 5.237 ( 0.000 0.000 0.000) 0.000 5.314 ( 0.000 0.000 0.000) 0.000 5.314 ( 0.000 0.000 0.000) 0.000 5.314 ( 0.000 0.000 0.000) 0.000 5.452 ( 0.000 0.000 0.000) 0.000 5.604 ( 0.000 0.000 0.000) 0.000 5.656 ( 0.000 0.000 0.000) 0.000 5.656 ( 0.000 0.000 0.000) 0.000 5.656 ( 0.000 0.000 0.000) 0.000 6.249 ( 0.000 0.000 0.000) 0.000 6.329 ( 0.000 0.000 0.000) 0.000 6.339 ( 0.000 0.000 0.000) 0.000 6.339 ( 0.000 0.000 0.000) 0.000 6.339 ( 0.000 0.000 0.000) 0.000 6.492 ( 0.000 0.000 0.000) 0.000 6.492 ( 0.000 0.000 0.000) 0.000 6.492 ( 0.000 0.000 0.000) 0.000 7.112 ( 0.000 0.000 0.000) 0.000 7.112 ( 0.000 0.000 0.000) 0.000 7.112 ( 0.000 0.000 0.000) 0.000 7.348 ( 0.000 0.000 0.000) 0.000 8.687 ( 0.000 0.000 0.000) 0.000 8.687 ( 0.000 0.000 0.000) 0.000 8.687 ( 0.000 0.000 0.000) 0.000 8.761 ( 0.000 0.000 0.000) 0.000 8.769 ( 0.000 0.000 0.000) 0.000 8.843 ( 0.000 0.000 0.000) 0.000 8.843 ( 0.000 0.000 0.000) 0.000 8.843 ( 0.000 0.000 0.000) 0.000 9.285 ( 0.000 0.000 0.000) 0.000 9.285 ( 0.000 0.000 0.000) 0.000 9.338 ( 0.000 0.000 0.000) 0.000 9.338 ( 0.000 0.000 0.000) 0.000 9.338 ( 0.000 0.000 0.000) 0.000 9.628 ( 0.000 0.000 0.000) 0.000 9.628 ( 0.000 0.000 0.000) 0.000 9.628 ( 0.000 0.000 0.000) 0.000 9.936 ( 0.000 0.000 0.000) 0.000 9.936 ( 0.000 0.000 0.000) 0.000 9.984 ( 0.000 0.000 0.000) 0.000 9.984 ( 0.000 0.000 0.000) 0.000 9.984 ( 0.000 0.000 0.000) 0.000 10.342 ( 0.000 0.000 0.000) 0.000 10.342 ( 0.000 0.000 0.000) 0.000 10.342 ( 0.000 0.000 0.000) 0.000 10.631 ( 0.000 0.000 0.000) 0.000 10.631 ( 0.000 0.000 0.000) 0.000 10.631 ( 0.000 0.000 0.000) 0.000 10.664 ( 0.000 0.000 0.000) 0.000 10.664 ( 0.000 0.000 0.000) 0.000 10.664 ( 0.000 0.000 0.000) 0.000 10.666 ( 0.000 0.000 0.000) 0.000 10.666 ( 0.000 0.000 0.000) 0.000 10.673 ( 0.000 0.000 0.000) 0.000 10.673 ( 0.000 0.000 0.000) 0.000 10.673 ( 0.000 0.000 0.000) 0.000 10.879 ( 0.000 0.000 0.000) 0.000 10.879 ( 0.000 0.000 0.000) 0.000 10.879 ( 0.000 0.000 0.000) 0.000 10.897 ( 0.000 0.000 0.000) 0.000 10.897 ( 0.000 0.000 0.000) 0.000 14.693 ( 0.000 0.000 0.000) 0.000 14.693 ( 0.000 0.000 0.000) 0.000 14.693 ( 0.000 0.000 0.000) 0.000 14.697 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/11) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( 16.864 0.000 0.000) 16.864 0.361 ( 16.852 0.000 0.000) 16.852 0.712 ( 30.549 0.000 0.000) 30.549 0.844 ( -1.826 0.000 0.000) 1.826 0.857 ( -2.894 0.000 0.000) 2.894 0.894 ( 1.319 0.000 0.000) 1.319 0.921 ( -9.583 0.000 0.000) 9.583 1.037 ( -8.833 0.000 0.000) 8.833 1.046 ( -1.295 0.000 0.000) 1.295 1.061 ( -2.955 0.000 0.000) 2.955 1.064 ( -4.012 0.000 0.000) 4.012 1.082 ( -0.473 0.000 0.000) 0.473 1.097 ( 0.221 0.000 0.000) 0.221 1.104 ( -0.397 0.000 0.000) 0.397 1.109 ( -4.306 0.000 0.000) 4.306 1.109 ( 0.993 0.000 0.000) 0.993 1.166 ( -1.925 0.000 0.000) 1.925 1.173 ( -4.399 0.000 0.000) 4.399 1.176 ( 0.298 0.000 0.000) 0.298 1.184 ( -0.158 0.000 0.000) 0.158 1.220 ( 2.738 0.000 0.000) 2.738 1.273 ( -3.360 0.000 0.000) 3.360 1.288 ( -3.028 0.000 0.000) 3.028 1.315 ( 1.556 0.000 0.000) 1.556 1.337 ( 2.030 0.000 0.000) 2.030 1.368 ( 3.783 0.000 0.000) 3.783 1.379 ( 5.128 0.000 0.000) 5.128 1.384 ( 3.388 0.000 0.000) 3.388 1.402 ( 4.349 0.000 0.000) 4.349 1.439 ( 0.799 0.000 0.000) 0.799 1.455 ( -2.035 0.000 0.000) 2.035 1.470 ( 1.951 0.000 0.000) 1.951 1.487 ( -1.713 0.000 0.000) 1.713 1.494 ( -4.304 0.000 0.000) 4.304 1.509 ( 1.639 0.000 0.000) 1.639 1.543 ( -1.882 0.000 0.000) 1.882 1.551 ( -0.687 0.000 0.000) 0.687 1.571 ( 1.059 0.000 0.000) 1.059 1.581 ( -2.672 0.000 0.000) 2.672 1.583 ( -2.084 0.000 0.000) 2.084 1.593 ( -1.258 0.000 0.000) 1.258 1.595 ( 2.481 0.000 0.000) 2.481 1.629 ( -2.603 0.000 0.000) 2.603 1.676 ( 0.488 0.000 0.000) 0.488 1.694 ( 1.128 0.000 0.000) 1.128 1.701 ( -2.381 0.000 0.000) 2.381 1.715 ( -0.447 0.000 0.000) 0.447 1.717 ( 2.097 0.000 0.000) 2.097 1.719 ( 0.954 0.000 0.000) 0.954 1.749 ( 1.910 0.000 0.000) 1.910 1.795 ( -1.696 0.000 0.000) 1.696 1.798 ( 1.372 0.000 0.000) 1.372 1.839 ( -2.496 0.000 0.000) 2.496 1.863 ( 4.763 0.000 0.000) 4.763 1.872 ( 3.112 0.000 0.000) 3.112 1.881 ( -0.974 0.000 0.000) 0.974 1.915 ( 4.948 0.000 0.000) 4.948 1.929 ( 2.286 0.000 0.000) 2.286 1.929 ( -0.810 0.000 0.000) 0.810 1.991 ( -4.351 0.000 0.000) 4.351 1.993 ( 4.881 0.000 0.000) 4.881 2.058 ( 4.097 0.000 0.000) 4.097 2.116 ( 0.161 0.000 0.000) 0.161 2.139 ( -0.494 0.000 0.000) 0.494 2.142 ( -0.194 0.000 0.000) 0.194 2.143 ( 1.827 0.000 0.000) 1.827 2.181 ( 1.539 0.000 0.000) 1.539 2.209 ( -5.538 0.000 0.000) 5.538 2.216 ( -3.001 0.000 0.000) 3.001 2.220 ( -1.081 0.000 0.000) 1.081 2.235 ( -5.469 0.000 0.000) 5.469 2.247 ( -2.188 0.000 0.000) 2.188 2.326 ( -0.511 0.000 0.000) 0.511 2.336 ( -1.684 0.000 0.000) 1.684 2.372 ( 0.513 0.000 0.000) 0.513 2.377 ( 0.903 0.000 0.000) 0.903 2.393 ( -0.375 0.000 0.000) 0.375 2.409 ( -0.345 0.000 0.000) 0.345 2.413 ( -1.499 0.000 0.000) 1.499 2.433 ( -1.197 0.000 0.000) 1.197 2.468 ( -0.238 0.000 0.000) 0.238 2.473 ( 1.414 0.000 0.000) 1.414 2.484 ( -0.219 0.000 0.000) 0.219 2.516 ( 1.062 0.000 0.000) 1.062 2.613 ( 7.618 0.000 0.000) 7.618 3.067 ( -12.731 0.000 0.000) 12.731 3.156 ( 1.427 0.000 0.000) 1.427 3.248 ( 1.085 0.000 0.000) 1.085 3.265 ( 0.766 0.000 0.000) 0.766 3.268 ( 3.053 0.000 0.000) 3.053 3.293 ( -1.285 0.000 0.000) 1.285 3.308 ( -0.260 0.000 0.000) 0.260 3.323 ( -0.575 0.000 0.000) 0.575 3.364 ( 1.522 0.000 0.000) 1.522 3.366 ( 2.685 0.000 0.000) 2.685 3.368 ( -1.339 0.000 0.000) 1.339 3.382 ( 1.952 0.000 0.000) 1.952 3.423 ( 4.866 0.000 0.000) 4.866 3.504 ( -1.666 0.000 0.000) 1.666 3.573 ( 2.743 0.000 0.000) 2.743 3.593 ( -2.227 0.000 0.000) 2.227 3.602 ( -2.365 0.000 0.000) 2.365 3.613 ( -0.037 0.000 0.000) 0.037 3.628 ( 0.660 0.000 0.000) 0.660 3.635 ( 0.511 0.000 0.000) 0.511 3.675 ( -4.525 0.000 0.000) 4.525 3.701 ( -9.803 0.000 0.000) 9.803 3.718 ( -1.015 0.000 0.000) 1.015 3.720 ( -2.588 0.000 0.000) 2.588 3.777 ( -0.824 0.000 0.000) 0.824 3.783 ( -6.262 0.000 0.000) 6.262 3.788 ( 2.456 0.000 0.000) 2.456 4.014 ( 2.337 0.000 0.000) 2.337 4.154 ( 9.191 0.000 0.000) 9.191 4.157 ( 4.762 0.000 0.000) 4.762 4.208 ( 5.924 0.000 0.000) 5.924 4.500 ( -4.420 0.000 0.000) 4.420 4.510 ( -4.306 0.000 0.000) 4.306 4.556 ( 1.224 0.000 0.000) 1.224 4.614 ( -1.378 0.000 0.000) 1.378 4.641 ( -1.228 0.000 0.000) 1.228 4.645 ( -2.000 0.000 0.000) 2.000 4.662 ( -1.506 0.000 0.000) 1.506 4.669 ( 1.497 0.000 0.000) 1.497 4.677 ( 2.092 0.000 0.000) 2.092 4.680 ( -0.509 0.000 0.000) 0.509 4.740 ( -0.784 0.000 0.000) 0.784 4.767 ( -2.054 0.000 0.000) 2.054 4.771 ( 1.632 0.000 0.000) 1.632 4.782 ( 1.261 0.000 0.000) 1.261 4.825 ( 2.915 0.000 0.000) 2.915 4.840 ( 5.804 0.000 0.000) 5.804 4.929 ( 0.548 0.000 0.000) 0.548 4.933 ( -0.188 0.000 0.000) 0.188 4.945 ( -0.399 0.000 0.000) 0.399 4.945 ( 0.640 0.000 0.000) 0.640 5.031 ( -2.619 0.000 0.000) 2.619 5.081 ( -0.263 0.000 0.000) 0.263 5.108 ( -1.528 0.000 0.000) 1.528 5.143 ( 2.520 0.000 0.000) 2.520 5.144 ( 1.528 0.000 0.000) 1.528 5.166 ( -0.403 0.000 0.000) 0.403 5.179 ( -0.986 0.000 0.000) 0.986 5.206 ( 1.597 0.000 0.000) 1.597 5.210 ( 0.837 0.000 0.000) 0.837 5.231 ( 1.624 0.000 0.000) 1.624 5.237 ( -0.303 0.000 0.000) 0.303 5.246 ( 1.207 0.000 0.000) 1.207 5.248 ( 0.868 0.000 0.000) 0.868 5.249 ( 1.079 0.000 0.000) 1.079 5.271 ( 2.267 0.000 0.000) 2.267 5.304 ( -0.240 0.000 0.000) 0.240 5.312 ( -0.332 0.000 0.000) 0.332 5.332 ( 1.631 0.000 0.000) 1.631 5.346 ( -8.773 0.000 0.000) 8.773 5.509 ( -6.319 0.000 0.000) 6.319 5.664 ( 0.885 0.000 0.000) 0.885 5.668 ( 1.327 0.000 0.000) 1.327 5.693 ( 1.070 0.000 0.000) 1.070 5.774 ( -2.512 0.000 0.000) 2.512 6.272 ( 1.813 0.000 0.000) 1.813 6.333 ( -0.677 0.000 0.000) 0.677 6.346 ( 1.545 0.000 0.000) 1.545 6.358 ( 1.606 0.000 0.000) 1.606 6.364 ( 2.214 0.000 0.000) 2.214 6.469 ( -1.905 0.000 0.000) 1.905 6.470 ( -1.997 0.000 0.000) 1.997 6.475 ( -1.538 0.000 0.000) 1.538 7.116 ( 0.203 0.000 0.000) 0.203 7.116 ( 0.276 0.000 0.000) 0.276 7.145 ( 3.014 0.000 0.000) 3.014 7.311 ( -3.318 0.000 0.000) 3.318 8.692 ( 0.448 0.000 0.000) 0.448 8.698 ( 1.077 0.000 0.000) 1.077 8.720 ( -0.869 0.000 0.000) 0.869 8.754 ( -0.821 0.000 0.000) 0.821 8.787 ( 1.298 0.000 0.000) 1.298 8.834 ( -0.569 0.000 0.000) 0.569 8.835 ( -0.759 0.000 0.000) 0.759 8.838 ( -0.429 0.000 0.000) 0.429 9.291 ( 0.615 0.000 0.000) 0.615 9.329 ( -0.820 0.000 0.000) 0.820 9.330 ( 4.149 0.000 0.000) 4.149 9.367 ( 2.642 0.000 0.000) 2.642 9.397 ( 2.177 0.000 0.000) 2.177 9.565 ( -5.288 0.000 0.000) 5.288 9.583 ( -4.187 0.000 0.000) 4.187 9.591 ( -3.264 0.000 0.000) 3.264 9.945 ( 0.757 0.000 0.000) 0.757 9.979 ( -0.531 0.000 0.000) 0.531 10.010 ( 6.060 0.000 0.000) 6.060 10.020 ( 3.063 0.000 0.000) 3.063 10.031 ( 3.512 0.000 0.000) 3.512 10.284 ( -5.176 0.000 0.000) 5.176 10.303 ( -3.121 0.000 0.000) 3.121 10.308 ( -2.808 0.000 0.000) 2.808 10.621 ( 0.026 0.000 0.000) 0.026 10.629 ( -0.199 0.000 0.000) 0.199 10.630 ( 0.092 0.000 0.000) 0.092 10.643 ( -0.586 0.000 0.000) 0.586 10.665 ( -0.085 0.000 0.000) 0.085 10.669 ( -0.212 0.000 0.000) 0.212 10.669 ( 1.502 0.000 0.000) 1.502 10.703 ( 2.887 0.000 0.000) 2.887 10.713 ( 2.750 0.000 0.000) 2.750 10.744 ( 4.358 0.000 0.000) 4.358 10.792 ( -2.736 0.000 0.000) 2.736 10.860 ( -1.680 0.000 0.000) 1.680 10.861 ( -1.594 0.000 0.000) 1.594 10.881 ( -1.630 0.000 0.000) 1.630 10.882 ( 0.337 0.000 0.000) 0.337 10.896 ( -0.148 0.000 0.000) 0.148 14.694 ( 0.003 0.000 0.000) 0.003 14.694 ( 0.003 0.000 0.000) 0.003 14.694 ( 0.044 0.000 0.000) 0.044 14.696 ( -0.038 0.000 0.000) 0.038 ======================= Grid point 2 (3/11) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( -13.317 0.000 0.000) 13.317 0.678 ( 13.317 0.000 0.000) 13.317 0.683 ( -13.735 0.000 0.000) 13.735 0.683 ( 13.735 0.000 0.000) 13.735 0.891 ( -6.707 0.000 0.000) 6.707 0.891 ( 6.707 0.000 0.000) 6.707 0.940 ( -1.731 0.000 0.000) 1.731 0.940 ( 1.731 0.000 0.000) 1.731 1.007 ( -0.414 0.000 0.000) 0.414 1.007 ( 0.414 0.000 0.000) 0.414 1.083 ( -0.789 0.000 0.000) 0.789 1.083 ( 0.789 0.000 0.000) 0.789 1.113 ( -1.113 0.000 0.000) 1.113 1.113 ( 1.113 0.000 0.000) 1.113 1.114 ( -2.858 0.000 0.000) 2.858 1.114 ( 2.858 0.000 0.000) 2.858 1.144 ( -2.224 0.000 0.000) 2.224 1.144 ( 2.224 0.000 0.000) 2.224 1.217 ( -2.693 0.000 0.000) 2.693 1.217 ( 2.693 0.000 0.000) 2.693 1.226 ( -0.710 0.000 0.000) 0.710 1.226 ( 0.710 0.000 0.000) 0.710 1.278 ( -15.075 0.000 0.000) 15.075 1.278 ( 15.075 0.000 0.000) 15.075 1.384 ( -3.515 0.000 0.000) 3.515 1.384 ( 3.515 0.000 0.000) 3.515 1.385 ( -2.634 0.000 0.000) 2.634 1.385 ( 2.634 0.000 0.000) 2.634 1.404 ( -0.433 0.000 0.000) 0.433 1.404 ( 0.433 0.000 0.000) 0.433 1.467 ( -1.028 0.000 0.000) 1.028 1.467 ( 1.028 0.000 0.000) 1.028 1.476 ( -2.087 0.000 0.000) 2.087 1.476 ( 2.087 0.000 0.000) 2.087 1.528 ( -0.200 0.000 0.000) 0.200 1.528 ( 0.200 0.000 0.000) 0.200 1.551 ( -1.467 0.000 0.000) 1.467 1.551 ( 1.467 0.000 0.000) 1.467 1.571 ( -1.758 0.000 0.000) 1.758 1.571 ( 1.758 0.000 0.000) 1.758 1.629 ( -1.419 0.000 0.000) 1.419 1.629 ( 1.419 0.000 0.000) 1.419 1.664 ( -0.681 0.000 0.000) 0.681 1.664 ( 0.681 0.000 0.000) 0.681 1.701 ( -2.139 0.000 0.000) 2.139 1.701 ( 2.139 0.000 0.000) 2.139 1.708 ( -2.999 0.000 0.000) 2.999 1.708 ( 2.999 0.000 0.000) 2.999 1.766 ( -3.520 0.000 0.000) 3.520 1.766 ( 3.520 0.000 0.000) 3.520 1.783 ( -2.860 0.000 0.000) 2.860 1.783 ( 2.860 0.000 0.000) 2.860 1.826 ( -4.987 0.000 0.000) 4.987 1.826 ( 4.987 0.000 0.000) 4.987 1.889 ( -0.583 0.000 0.000) 0.583 1.889 ( 0.583 0.000 0.000) 0.583 1.950 ( -0.872 0.000 0.000) 0.872 1.950 ( 0.872 0.000 0.000) 0.872 1.997 ( -8.085 0.000 0.000) 8.085 1.997 ( 8.085 0.000 0.000) 8.085 2.074 ( -6.642 0.000 0.000) 6.642 2.074 ( 6.642 0.000 0.000) 6.642 2.094 ( -3.405 0.000 0.000) 3.405 2.094 ( 3.405 0.000 0.000) 3.405 2.123 ( -1.713 0.000 0.000) 1.713 2.123 ( 1.713 0.000 0.000) 1.713 2.183 ( -1.222 0.000 0.000) 1.222 2.183 ( 1.222 0.000 0.000) 1.222 2.185 ( -0.494 0.000 0.000) 0.494 2.185 ( 0.494 0.000 0.000) 0.494 2.219 ( -1.343 0.000 0.000) 1.343 2.219 ( 1.343 0.000 0.000) 1.343 2.306 ( -0.327 0.000 0.000) 0.327 2.306 ( 0.327 0.000 0.000) 0.327 2.383 ( -0.985 0.000 0.000) 0.985 2.383 ( 0.985 0.000 0.000) 0.985 2.401 ( -0.001 0.000 0.000) 0.001 2.401 ( 0.001 0.000 0.000) 0.001 2.405 ( -1.502 0.000 0.000) 1.502 2.405 ( 1.502 0.000 0.000) 1.502 2.474 ( -0.609 0.000 0.000) 0.609 2.474 ( 0.609 0.000 0.000) 0.609 2.508 ( -1.605 0.000 0.000) 1.605 2.508 ( 1.605 0.000 0.000) 1.605 2.807 ( -11.221 0.000 0.000) 11.221 2.807 ( 11.221 0.000 0.000) 11.221 3.201 ( -3.093 0.000 0.000) 3.093 3.201 ( 3.093 0.000 0.000) 3.093 3.296 ( -2.708 0.000 0.000) 2.708 3.296 ( 2.708 0.000 0.000) 2.708 3.320 ( -1.577 0.000 0.000) 1.577 3.320 ( 1.577 0.000 0.000) 1.577 3.322 ( -0.850 0.000 0.000) 0.850 3.322 ( 0.850 0.000 0.000) 0.850 3.437 ( -3.918 0.000 0.000) 3.918 3.437 ( 3.918 0.000 0.000) 3.918 3.448 ( -3.768 0.000 0.000) 3.768 3.448 ( 3.768 0.000 0.000) 3.768 3.486 ( -3.004 0.000 0.000) 3.004 3.486 ( 3.004 0.000 0.000) 3.004 3.526 ( -4.691 0.000 0.000) 4.691 3.526 ( 4.691 0.000 0.000) 4.691 3.616 ( -0.372 0.000 0.000) 0.372 3.616 ( 0.372 0.000 0.000) 0.372 3.638 ( -0.072 0.000 0.000) 0.072 3.638 ( 0.072 0.000 0.000) 0.072 3.668 ( -1.154 0.000 0.000) 1.154 3.668 ( 1.154 0.000 0.000) 1.154 3.727 ( -1.895 0.000 0.000) 1.895 3.727 ( 1.895 0.000 0.000) 1.895 3.795 ( -1.263 0.000 0.000) 1.263 3.795 ( 1.263 0.000 0.000) 1.263 4.117 ( -6.038 0.000 0.000) 6.038 4.117 ( 6.038 0.000 0.000) 6.038 4.287 ( -1.062 0.000 0.000) 1.062 4.287 ( 1.062 0.000 0.000) 1.062 4.426 ( -0.471 0.000 0.000) 0.471 4.426 ( 0.471 0.000 0.000) 0.471 4.596 ( -0.977 0.000 0.000) 0.977 4.596 ( 0.977 0.000 0.000) 0.977 4.634 ( -0.833 0.000 0.000) 0.833 4.634 ( 0.833 0.000 0.000) 0.833 4.646 ( -2.033 0.000 0.000) 2.033 4.646 ( 2.033 0.000 0.000) 2.033 4.716 ( -1.564 0.000 0.000) 1.564 4.716 ( 1.564 0.000 0.000) 1.564 4.716 ( -2.651 0.000 0.000) 2.651 4.716 ( 2.651 0.000 0.000) 2.651 4.794 ( -0.264 0.000 0.000) 0.264 4.794 ( 0.264 0.000 0.000) 0.264 4.876 ( -1.473 0.000 0.000) 1.473 4.876 ( 1.473 0.000 0.000) 1.473 4.938 ( -0.302 0.000 0.000) 0.302 4.938 ( 0.302 0.000 0.000) 0.302 4.966 ( -3.025 0.000 0.000) 3.025 4.966 ( 3.025 0.000 0.000) 3.025 5.082 ( -0.770 0.000 0.000) 0.770 5.082 ( 0.770 0.000 0.000) 0.770 5.088 ( -10.851 0.000 0.000) 10.851 5.088 ( 10.851 0.000 0.000) 10.851 5.170 ( -0.171 0.000 0.000) 0.171 5.170 ( 0.171 0.000 0.000) 0.171 5.173 ( -1.240 0.000 0.000) 1.240 5.173 ( 1.240 0.000 0.000) 1.240 5.229 ( -0.619 0.000 0.000) 0.619 5.229 ( 0.619 0.000 0.000) 0.619 5.236 ( -1.616 0.000 0.000) 1.616 5.236 ( 1.616 0.000 0.000) 1.616 5.265 ( -0.057 0.000 0.000) 0.057 5.265 ( 0.057 0.000 0.000) 0.057 5.296 ( -0.902 0.000 0.000) 0.902 5.296 ( 0.902 0.000 0.000) 0.902 5.303 ( -0.225 0.000 0.000) 0.225 5.303 ( 0.225 0.000 0.000) 0.225 5.385 ( -4.579 0.000 0.000) 4.579 5.385 ( 4.579 0.000 0.000) 4.579 5.689 ( -1.153 0.000 0.000) 1.153 5.689 ( 1.153 0.000 0.000) 1.153 5.713 ( -2.907 0.000 0.000) 2.907 5.713 ( 2.907 0.000 0.000) 2.907 6.309 ( -1.586 0.000 0.000) 1.586 6.309 ( 1.586 0.000 0.000) 1.586 6.379 ( -0.681 0.000 0.000) 0.681 6.379 ( 0.681 0.000 0.000) 0.681 6.418 ( -2.775 0.000 0.000) 2.775 6.418 ( 2.775 0.000 0.000) 2.775 6.444 ( -0.558 0.000 0.000) 0.558 6.444 ( 0.558 0.000 0.000) 0.558 7.119 ( -0.031 0.000 0.000) 0.031 7.119 ( 0.031 0.000 0.000) 0.031 7.226 ( -4.472 0.000 0.000) 4.472 7.226 ( 4.472 0.000 0.000) 4.472 8.704 ( -0.699 0.000 0.000) 0.699 8.704 ( 0.699 0.000 0.000) 0.699 8.727 ( -1.553 0.000 0.000) 1.553 8.727 ( 1.553 0.000 0.000) 1.553 8.814 ( -1.217 0.000 0.000) 1.217 8.814 ( 1.217 0.000 0.000) 1.217 8.830 ( -0.197 0.000 0.000) 0.197 8.830 ( 0.197 0.000 0.000) 0.197 9.309 ( -1.007 0.000 0.000) 1.007 9.309 ( 1.007 0.000 0.000) 1.007 9.424 ( -1.392 0.000 0.000) 1.392 9.424 ( 1.392 0.000 0.000) 1.392 9.441 ( -6.170 0.000 0.000) 6.170 9.441 ( 6.170 0.000 0.000) 6.170 9.529 ( -0.945 0.000 0.000) 0.945 9.529 ( 0.945 0.000 0.000) 0.945 9.963 ( -0.926 0.000 0.000) 0.926 9.963 ( 0.926 0.000 0.000) 0.926 10.074 ( -0.683 0.000 0.000) 0.683 10.074 ( 0.683 0.000 0.000) 0.683 10.152 ( -7.111 0.000 0.000) 7.111 10.152 ( 7.111 0.000 0.000) 7.111 10.261 ( -0.436 0.000 0.000) 0.436 10.261 ( 0.436 0.000 0.000) 0.436 10.624 ( -0.183 0.000 0.000) 0.183 10.624 ( 0.183 0.000 0.000) 0.183 10.635 ( -0.321 0.000 0.000) 0.321 10.635 ( 0.321 0.000 0.000) 0.321 10.665 ( -0.113 0.000 0.000) 0.113 10.665 ( 0.113 0.000 0.000) 0.113 10.724 ( -3.451 0.000 0.000) 3.451 10.724 ( 3.451 0.000 0.000) 3.451 10.750 ( -0.424 0.000 0.000) 0.424 10.750 ( 0.424 0.000 0.000) 0.424 10.828 ( -3.446 0.000 0.000) 3.446 10.828 ( 3.446 0.000 0.000) 3.446 10.832 ( -0.141 0.000 0.000) 0.141 10.832 ( 0.141 0.000 0.000) 0.141 10.890 ( -0.353 0.000 0.000) 0.353 10.890 ( 0.353 0.000 0.000) 0.353 14.694 ( -0.000 0.000 0.000) 0.000 14.694 ( 0.000 0.000 0.000) 0.000 14.695 ( -0.059 0.000 0.000) 0.059 14.695 ( 0.059 0.000 0.000) 0.059 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 11.214 11.251 0.000) 15.885 0.580 ( 12.238 11.995 0.000) 17.136 0.837 ( -0.866 0.099 0.000) 0.872 0.847 ( 2.050 -1.992 0.000) 2.858 0.898 ( 0.403 3.159 0.000) 3.185 0.908 ( 15.419 15.856 0.000) 22.117 0.940 ( -5.891 -0.447 0.000) 5.908 0.994 ( -3.850 -4.825 0.000) 6.173 0.996 ( 1.014 -3.768 0.000) 3.902 1.031 ( -0.475 -2.829 0.000) 2.868 1.039 ( -2.104 -0.295 0.000) 2.124 1.066 ( -1.222 -0.728 0.000) 1.423 1.082 ( -1.075 -2.188 0.000) 2.438 1.087 ( 0.901 -4.559 0.000) 4.647 1.100 ( -3.287 0.242 0.000) 3.296 1.107 ( -0.679 -0.169 0.000) 0.700 1.138 ( -0.222 0.353 0.000) 0.417 1.166 ( -0.834 -0.248 0.000) 0.870 1.180 ( 0.721 -0.130 0.000) 0.733 1.194 ( 0.358 -0.014 0.000) 0.358 1.209 ( -5.802 1.945 0.000) 6.119 1.259 ( -0.133 -3.028 0.000) 3.031 1.279 ( 0.245 -1.170 0.000) 1.196 1.314 ( 1.415 -3.171 0.000) 3.472 1.348 ( -0.601 0.095 0.000) 0.609 1.355 ( -1.472 2.086 0.000) 2.553 1.383 ( -3.822 -3.300 0.000) 5.050 1.407 ( 1.235 1.578 0.000) 2.004 1.412 ( -0.855 0.653 0.000) 1.075 1.432 ( -0.123 0.164 0.000) 0.205 1.463 ( -0.002 -0.570 0.000) 0.570 1.470 ( 1.202 0.203 0.000) 1.219 1.476 ( 2.767 0.392 0.000) 2.794 1.506 ( -2.826 -3.370 0.000) 4.399 1.512 ( 2.136 2.477 0.000) 3.271 1.530 ( -0.479 0.091 0.000) 0.488 1.530 ( 2.454 -2.105 0.000) 3.233 1.536 ( -1.192 -1.183 0.000) 1.680 1.542 ( -0.838 2.612 0.000) 2.743 1.553 ( 1.194 -0.575 0.000) 1.325 1.573 ( -1.741 -0.351 0.000) 1.776 1.631 ( 2.492 1.809 0.000) 3.079 1.651 ( -1.826 0.292 0.000) 1.850 1.660 ( 0.176 1.494 0.000) 1.504 1.677 ( -1.273 -0.628 0.000) 1.420 1.688 ( 0.904 -3.408 0.000) 3.526 1.704 ( -1.109 -0.383 0.000) 1.174 1.736 ( -2.983 0.490 0.000) 3.023 1.760 ( -0.205 0.341 0.000) 0.398 1.762 ( -1.323 -1.253 0.000) 1.822 1.768 ( 0.923 2.170 0.000) 2.358 1.816 ( -1.849 2.607 0.000) 3.196 1.836 ( 0.990 -0.511 0.000) 1.114 1.872 ( 3.213 -0.679 0.000) 3.284 1.881 ( 4.017 3.251 0.000) 5.168 1.910 ( 3.300 0.271 0.000) 3.311 1.952 ( 2.139 3.515 0.000) 4.114 1.957 ( 1.523 -0.019 0.000) 1.523 1.973 ( 2.964 1.619 0.000) 3.377 2.000 ( -2.700 2.279 0.000) 3.534 2.003 ( 0.523 -0.321 0.000) 0.614 2.056 ( 0.405 0.103 0.000) 0.418 2.086 ( 1.091 1.143 0.000) 1.580 2.129 ( -2.132 -0.528 0.000) 2.196 2.138 ( 0.905 -0.196 0.000) 0.926 2.146 ( -2.174 -1.489 0.000) 2.635 2.165 ( -1.616 0.289 0.000) 1.642 2.173 ( -0.719 -4.051 0.000) 4.114 2.185 ( -3.120 -1.161 0.000) 3.329 2.202 ( -2.174 -2.967 0.000) 3.679 2.224 ( -0.758 -0.434 0.000) 0.873 2.263 ( -0.705 -5.118 0.000) 5.166 2.290 ( -0.744 1.003 0.000) 1.249 2.348 ( 1.273 -1.447 0.000) 1.928 2.354 ( -0.570 -0.776 0.000) 0.963 2.364 ( -1.261 -0.630 0.000) 1.410 2.384 ( 0.175 0.997 0.000) 1.013 2.408 ( -0.310 1.206 0.000) 1.245 2.415 ( -1.023 0.137 0.000) 1.032 2.446 ( 0.070 -0.222 0.000) 0.232 2.474 ( 1.048 0.815 0.000) 1.327 2.474 ( 0.760 0.706 0.000) 1.038 2.507 ( -0.698 1.018 0.000) 1.234 2.515 ( 1.273 -0.253 0.000) 1.298 2.672 ( 5.984 5.822 0.000) 8.349 3.100 ( 3.589 -12.049 0.000) 12.573 3.104 ( -10.396 3.460 0.000) 10.956 3.185 ( -0.184 2.656 0.000) 2.662 3.256 ( -0.135 0.264 0.000) 0.297 3.281 ( 0.697 -2.693 0.000) 2.782 3.296 ( -2.124 0.608 0.000) 2.209 3.311 ( -1.036 -0.506 0.000) 1.153 3.312 ( 0.437 -0.338 0.000) 0.553 3.342 ( 1.021 2.223 0.000) 2.446 3.382 ( 2.130 0.590 0.000) 2.210 3.395 ( -0.219 0.981 0.000) 1.005 3.419 ( 1.875 3.126 0.000) 3.645 3.430 ( 3.610 1.169 0.000) 3.794 3.538 ( -4.244 -2.180 0.000) 4.771 3.572 ( 5.100 -1.448 0.000) 5.301 3.575 ( -2.669 1.253 0.000) 2.948 3.600 ( -0.427 -2.359 0.000) 2.398 3.602 ( -0.440 -2.502 0.000) 2.541 3.608 ( -2.324 0.229 0.000) 2.335 3.636 ( 0.223 0.133 0.000) 0.260 3.641 ( -3.051 -3.382 0.000) 4.555 3.645 ( -2.407 -4.740 0.000) 5.316 3.664 ( -1.764 -0.919 0.000) 1.989 3.722 ( -4.473 1.889 0.000) 4.856 3.727 ( -0.193 -1.247 0.000) 1.262 3.755 ( -1.191 -2.719 0.000) 2.968 3.784 ( -0.144 0.758 0.000) 0.771 4.034 ( 2.924 2.967 0.000) 4.166 4.226 ( -0.181 3.264 0.000) 3.269 4.247 ( 6.355 1.940 0.000) 6.644 4.280 ( 7.454 7.668 0.000) 10.694 4.440 ( -3.196 -5.099 0.000) 6.018 4.514 ( -3.705 1.042 0.000) 3.849 4.539 ( 1.659 -2.390 0.000) 2.909 4.597 ( -1.179 -1.362 0.000) 1.801 4.627 ( -0.587 -0.236 0.000) 0.632 4.633 ( -0.131 -0.310 0.000) 0.336 4.660 ( 0.656 -0.474 0.000) 0.809 4.671 ( -0.279 -1.297 0.000) 1.327 4.683 ( -0.094 1.703 0.000) 1.706 4.708 ( -0.327 1.562 0.000) 1.596 4.745 ( 1.475 -1.590 0.000) 2.169 4.765 ( -0.176 1.901 0.000) 1.909 4.781 ( 0.072 2.778 0.000) 2.779 4.817 ( -0.137 1.039 0.000) 1.048 4.829 ( 4.250 -1.057 0.000) 4.380 4.853 ( 0.425 3.151 0.000) 3.180 4.902 ( 0.664 0.095 0.000) 0.671 4.935 ( -0.016 0.399 0.000) 0.400 4.942 ( 0.006 -0.265 0.000) 0.265 4.981 ( 0.789 1.243 0.000) 1.472 5.043 ( 1.061 -2.637 0.000) 2.842 5.064 ( -2.021 1.185 0.000) 2.343 5.092 ( -1.074 -0.700 0.000) 1.283 5.151 ( 1.463 0.875 0.000) 1.704 5.158 ( 1.969 1.631 0.000) 2.557 5.181 ( 0.295 0.963 0.000) 1.007 5.192 ( -0.828 1.345 0.000) 1.579 5.207 ( 0.757 0.648 0.000) 0.996 5.221 ( -1.794 -5.121 0.000) 5.426 5.229 ( -1.642 -1.989 0.000) 2.579 5.241 ( 0.088 1.201 0.000) 1.204 5.241 ( 0.093 2.112 0.000) 2.114 5.258 ( 1.567 -0.832 0.000) 1.774 5.270 ( -2.559 -2.131 0.000) 3.330 5.278 ( 0.471 1.913 0.000) 1.970 5.282 ( 1.657 0.706 0.000) 1.801 5.312 ( 0.037 0.106 0.000) 0.112 5.329 ( 1.870 -0.309 0.000) 1.895 5.333 ( 0.108 1.536 0.000) 1.540 5.466 ( -3.825 -4.119 0.000) 5.621 5.653 ( -0.249 0.076 0.000) 0.261 5.662 ( -0.360 0.407 0.000) 0.544 5.703 ( 0.181 -0.209 0.000) 0.276 5.738 ( -2.334 -2.507 0.000) 3.425 6.289 ( 1.477 1.431 0.000) 2.056 6.346 ( 1.249 -0.915 0.000) 1.548 6.347 ( -0.636 1.286 0.000) 1.435 6.358 ( 0.630 0.989 0.000) 1.172 6.382 ( 1.600 1.574 0.000) 2.245 6.456 ( -1.381 -1.186 0.000) 1.820 6.457 ( -1.147 -1.253 0.000) 1.699 6.459 ( -1.154 -1.285 0.000) 1.727 7.123 ( 0.615 0.614 0.000) 0.869 7.143 ( 2.541 -0.173 0.000) 2.547 7.144 ( -0.144 2.559 0.000) 2.564 7.282 ( -2.698 -2.694 0.000) 3.813 8.701 ( 0.818 0.405 0.000) 0.913 8.702 ( 0.339 0.988 0.000) 1.045 8.721 ( 0.021 -0.197 0.000) 0.198 8.750 ( -0.479 -0.533 0.000) 0.716 8.794 ( 0.623 0.632 0.000) 0.888 8.826 ( -0.665 -0.534 0.000) 0.853 8.830 ( -0.457 -0.658 0.000) 0.801 8.830 ( -0.562 -0.491 0.000) 0.746 9.307 ( 0.145 1.075 0.000) 1.085 9.328 ( 2.688 -0.169 0.000) 2.694 9.338 ( -1.420 1.606 0.000) 2.143 9.386 ( 3.611 2.100 0.000) 4.178 9.426 ( 1.872 1.842 0.000) 2.626 9.507 ( -4.614 -3.023 0.000) 5.516 9.548 ( -1.609 -3.750 0.000) 4.080 9.582 ( -2.697 -1.715 0.000) 3.196 9.967 ( 0.333 1.439 0.000) 1.477 9.998 ( -1.061 2.337 0.000) 2.566 10.003 ( 4.461 -0.597 0.000) 4.501 10.063 ( 3.569 3.314 0.000) 4.870 10.065 ( 2.156 2.707 0.000) 3.460 10.239 ( -4.786 -2.726 0.000) 5.508 10.266 ( -1.927 -3.881 0.000) 4.333 10.294 ( -2.180 -2.023 0.000) 2.974 10.626 ( 0.402 0.339 0.000) 0.526 10.629 ( 0.271 0.678 0.000) 0.730 10.643 ( 0.946 0.286 0.000) 0.988 10.651 ( -0.252 0.369 0.000) 0.447 10.665 ( 0.816 -0.153 0.000) 0.830 10.668 ( 0.073 0.260 0.000) 0.270 10.670 ( 0.467 0.137 0.000) 0.487 10.710 ( -1.057 1.618 0.000) 1.933 10.727 ( 2.329 1.428 0.000) 2.731 10.759 ( 3.151 1.377 0.000) 3.439 10.802 ( -0.962 0.125 0.000) 0.970 10.843 ( -1.227 -1.444 0.000) 1.894 10.861 ( -1.318 -1.063 0.000) 1.693 10.867 ( 0.381 -1.427 0.000) 1.477 10.869 ( -1.826 0.004 0.000) 1.826 10.887 ( -0.388 -0.698 0.000) 0.799 14.694 ( 0.009 0.009 0.000) 0.013 14.694 ( 0.038 -0.003 0.000) 0.038 14.694 ( -0.003 0.038 0.000) 0.039 14.696 ( -0.032 -0.032 0.000) 0.046 ======================= Grid point 7 (5/11) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( -6.535 5.036 0.000) 8.250 0.724 ( 6.535 5.036 0.000) 8.250 0.816 ( -2.917 8.100 0.000) 8.609 0.816 ( 2.917 8.100 0.000) 8.609 0.913 ( -2.582 -1.857 0.000) 3.180 0.913 ( 2.582 -1.857 0.000) 3.180 0.926 ( -3.924 2.833 0.000) 4.840 0.926 ( 3.924 2.833 0.000) 4.840 1.003 ( -0.101 0.991 0.000) 0.996 1.003 ( 0.101 0.991 0.000) 0.996 1.047 ( -0.308 -2.845 0.000) 2.862 1.047 ( 0.308 -2.845 0.000) 2.862 1.089 ( -0.014 -1.885 0.000) 1.885 1.089 ( 0.014 -1.885 0.000) 1.885 1.127 ( -1.701 -0.985 0.000) 1.966 1.127 ( 1.701 -0.985 0.000) 1.966 1.152 ( -1.067 -0.096 0.000) 1.071 1.152 ( 1.067 -0.096 0.000) 1.071 1.172 ( -4.438 -2.259 0.000) 4.980 1.172 ( 4.438 -2.259 0.000) 4.980 1.230 ( -0.254 -2.371 0.000) 2.385 1.230 ( 0.254 -2.371 0.000) 2.385 1.282 ( -5.360 2.508 0.000) 5.918 1.282 ( 5.360 2.508 0.000) 5.918 1.328 ( -0.589 -2.555 0.000) 2.622 1.328 ( 0.589 -2.555 0.000) 2.622 1.387 ( -0.935 -0.428 0.000) 1.029 1.387 ( 0.935 -0.428 0.000) 1.029 1.434 ( -0.844 -3.442 0.000) 3.544 1.434 ( 0.844 -3.442 0.000) 3.544 1.446 ( -1.293 1.836 0.000) 2.245 1.446 ( 1.293 1.836 0.000) 2.245 1.500 ( -1.119 2.849 0.000) 3.061 1.500 ( 1.119 2.849 0.000) 3.061 1.534 ( -0.789 0.140 0.000) 0.801 1.534 ( 0.789 0.140 0.000) 0.801 1.546 ( -1.214 -0.817 0.000) 1.464 1.546 ( 1.214 -0.817 0.000) 1.464 1.565 ( -3.217 1.941 0.000) 3.757 1.565 ( 3.217 1.941 0.000) 3.757 1.620 ( -1.149 -3.556 0.000) 3.737 1.620 ( 1.149 -3.556 0.000) 3.737 1.655 ( -1.940 -1.906 0.000) 2.720 1.655 ( 1.940 -1.906 0.000) 2.720 1.663 ( -0.052 1.127 0.000) 1.128 1.663 ( 0.052 1.127 0.000) 1.128 1.690 ( -0.975 0.388 0.000) 1.050 1.690 ( 0.975 0.388 0.000) 1.050 1.748 ( -0.056 -1.140 0.000) 1.142 1.748 ( 0.056 -1.140 0.000) 1.142 1.811 ( -1.417 -0.039 0.000) 1.418 1.811 ( 1.417 -0.039 0.000) 1.418 1.851 ( -5.907 2.707 0.000) 6.498 1.851 ( 5.907 2.707 0.000) 6.498 1.924 ( -0.976 3.286 0.000) 3.427 1.924 ( 0.976 3.286 0.000) 3.427 1.979 ( -1.693 2.375 0.000) 2.916 1.979 ( 1.693 2.375 0.000) 2.916 2.030 ( -4.643 1.734 0.000) 4.956 2.030 ( 4.643 1.734 0.000) 4.956 2.040 ( -4.076 -3.444 0.000) 5.336 2.040 ( 4.076 -3.444 0.000) 5.336 2.057 ( -4.987 -1.884 0.000) 5.331 2.057 ( 4.987 -1.884 0.000) 5.331 2.130 ( -0.873 -0.076 0.000) 0.876 2.130 ( 0.873 -0.076 0.000) 0.876 2.146 ( -0.173 -0.721 0.000) 0.742 2.146 ( 0.173 -0.721 0.000) 0.742 2.194 ( -1.639 -2.349 0.000) 2.864 2.194 ( 1.639 -2.349 0.000) 2.864 2.211 ( -1.915 -1.995 0.000) 2.765 2.211 ( 1.915 -1.995 0.000) 2.765 2.325 ( -2.094 1.329 0.000) 2.480 2.325 ( 2.094 1.329 0.000) 2.480 2.354 ( -0.105 -1.831 0.000) 1.834 2.354 ( 0.105 -1.831 0.000) 1.834 2.399 ( -0.428 1.157 0.000) 1.233 2.399 ( 0.428 1.157 0.000) 1.233 2.420 ( -1.732 0.672 0.000) 1.858 2.420 ( 1.732 0.672 0.000) 1.858 2.490 ( -0.582 1.270 0.000) 1.397 2.490 ( 0.582 1.270 0.000) 1.397 2.511 ( -1.383 0.204 0.000) 1.398 2.511 ( 1.383 0.204 0.000) 1.398 2.855 ( -11.299 4.797 0.000) 12.275 2.855 ( 11.299 4.797 0.000) 12.275 3.206 ( -1.764 -3.697 0.000) 4.096 3.206 ( 1.764 -3.697 0.000) 4.096 3.224 ( -2.522 -3.515 0.000) 4.326 3.224 ( 2.522 -3.515 0.000) 4.326 3.292 ( -0.359 -1.858 0.000) 1.893 3.292 ( 0.359 -1.858 0.000) 1.893 3.337 ( -1.651 0.955 0.000) 1.907 3.337 ( 1.651 0.955 0.000) 1.907 3.427 ( -0.057 -1.212 0.000) 1.213 3.427 ( 0.057 -1.212 0.000) 1.213 3.445 ( -2.266 0.947 0.000) 2.456 3.445 ( 2.266 0.947 0.000) 2.456 3.515 ( -1.960 1.653 0.000) 2.564 3.515 ( 1.960 1.653 0.000) 2.564 3.549 ( -0.650 2.981 0.000) 3.051 3.549 ( 0.650 2.981 0.000) 3.051 3.609 ( -0.426 -2.572 0.000) 2.607 3.609 ( 0.426 -2.572 0.000) 2.607 3.625 ( -0.289 1.256 0.000) 1.289 3.625 ( 0.289 1.256 0.000) 1.289 3.663 ( -1.115 -1.045 0.000) 1.528 3.663 ( 1.115 -1.045 0.000) 1.528 3.695 ( -2.015 -1.542 0.000) 2.537 3.695 ( 2.015 -1.542 0.000) 2.537 3.758 ( -1.577 -3.214 0.000) 3.580 3.758 ( 1.577 -3.214 0.000) 3.580 4.142 ( -6.363 3.064 0.000) 7.062 4.142 ( 6.363 3.064 0.000) 7.062 4.363 ( -4.034 0.250 0.000) 4.042 4.363 ( 4.034 0.250 0.000) 4.042 4.416 ( -5.034 2.890 0.000) 5.805 4.416 ( 5.034 2.890 0.000) 5.805 4.576 ( -1.224 -1.582 0.000) 2.000 4.576 ( 1.224 -1.582 0.000) 2.000 4.630 ( -0.648 0.081 0.000) 0.653 4.630 ( 0.648 0.081 0.000) 0.653 4.674 ( -0.352 -1.630 0.000) 1.668 4.674 ( 0.352 -1.630 0.000) 1.668 4.678 ( -1.528 2.710 0.000) 3.111 4.678 ( 1.528 2.710 0.000) 3.111 4.765 ( -0.491 2.077 0.000) 2.134 4.765 ( 0.491 2.077 0.000) 2.134 4.790 ( -2.125 -0.594 0.000) 2.206 4.790 ( 2.125 -0.594 0.000) 2.206 4.885 ( -1.040 1.016 0.000) 1.454 4.885 ( 1.040 1.016 0.000) 1.454 4.929 ( -0.975 0.508 0.000) 1.100 4.929 ( 0.975 0.508 0.000) 1.100 5.001 ( -1.080 -1.159 0.000) 1.584 5.001 ( 1.080 -1.159 0.000) 1.584 5.032 ( -4.785 -1.611 0.000) 5.049 5.032 ( 4.785 -1.611 0.000) 5.049 5.073 ( -0.180 -0.845 0.000) 0.864 5.073 ( 0.180 -0.845 0.000) 0.864 5.174 ( -0.479 0.650 0.000) 0.807 5.174 ( 0.479 0.650 0.000) 0.807 5.192 ( -0.310 1.504 0.000) 1.536 5.192 ( 0.310 1.504 0.000) 1.536 5.223 ( -0.640 -0.531 0.000) 0.832 5.223 ( 0.640 -0.531 0.000) 0.832 5.249 ( -0.585 0.693 0.000) 0.907 5.249 ( 0.585 0.693 0.000) 0.907 5.267 ( -0.703 -0.521 0.000) 0.876 5.267 ( 0.703 -0.521 0.000) 0.876 5.293 ( -0.567 1.366 0.000) 1.479 5.293 ( 0.567 1.366 0.000) 1.479 5.331 ( -0.764 0.929 0.000) 1.202 5.331 ( 0.764 0.929 0.000) 1.202 5.379 ( -3.618 -1.078 0.000) 3.775 5.379 ( 3.618 -1.078 0.000) 3.775 5.657 ( -0.321 -1.333 0.000) 1.371 5.657 ( 0.321 -1.333 0.000) 1.371 5.704 ( -0.563 -1.293 0.000) 1.410 5.704 ( 0.563 -1.293 0.000) 1.410 6.323 ( -1.566 1.165 0.000) 1.952 6.323 ( 1.566 1.165 0.000) 1.952 6.369 ( -0.277 -0.826 0.000) 0.871 6.369 ( 0.277 -0.826 0.000) 0.871 6.420 ( -1.866 0.192 0.000) 1.876 6.420 ( 1.866 0.192 0.000) 1.876 6.441 ( -0.168 -0.382 0.000) 0.417 6.441 ( 0.168 -0.382 0.000) 0.417 7.136 ( -0.577 1.559 0.000) 1.662 7.136 ( 0.577 1.559 0.000) 1.662 7.211 ( -3.720 -1.332 0.000) 3.951 7.211 ( 3.720 -1.332 0.000) 3.951 8.709 ( -0.221 0.605 0.000) 0.644 8.709 ( 0.221 0.605 0.000) 0.644 8.732 ( -1.077 0.150 0.000) 1.087 8.732 ( 1.077 0.150 0.000) 1.087 8.810 ( -0.864 -0.223 0.000) 0.893 8.810 ( 0.864 -0.223 0.000) 0.893 8.823 ( -0.096 -0.596 0.000) 0.604 8.823 ( 0.096 -0.596 0.000) 0.604 9.315 ( -0.807 0.959 0.000) 1.253 9.315 ( 0.807 0.959 0.000) 1.253 9.408 ( -4.514 -2.225 0.000) 5.032 9.408 ( 4.514 -2.225 0.000) 5.032 9.454 ( -1.158 1.801 0.000) 2.142 9.454 ( 1.158 1.801 0.000) 2.142 9.522 ( -0.902 -0.762 0.000) 1.181 9.522 ( 0.902 -0.762 0.000) 1.181 9.979 ( -0.776 1.680 0.000) 1.850 9.979 ( 0.776 1.680 0.000) 1.850 10.099 ( -0.753 -0.718 0.000) 1.040 10.099 ( 0.753 -0.718 0.000) 1.040 10.126 ( -4.892 0.622 0.000) 4.932 10.126 ( 4.892 0.622 0.000) 4.932 10.246 ( -1.231 -1.726 0.000) 2.120 10.246 ( 1.231 -1.726 0.000) 2.120 10.633 ( -0.123 0.817 0.000) 0.827 10.633 ( 0.123 0.817 0.000) 0.827 10.647 ( -0.087 1.059 0.000) 1.063 10.647 ( 0.087 1.059 0.000) 1.063 10.669 ( -0.136 0.188 0.000) 0.232 10.669 ( 0.136 0.188 0.000) 0.232 10.701 ( -1.059 -1.418 0.000) 1.770 10.701 ( 1.059 -1.418 0.000) 1.770 10.771 ( -1.459 1.358 0.000) 1.993 10.771 ( 1.459 1.358 0.000) 1.993 10.820 ( -2.529 0.080 0.000) 2.530 10.820 ( 2.529 0.080 0.000) 2.530 10.833 ( -1.087 -0.561 0.000) 1.224 10.833 ( 1.087 -0.561 0.000) 1.224 10.877 ( -0.498 -1.224 0.000) 1.322 10.877 ( 0.498 -1.224 0.000) 1.322 14.694 ( -0.009 0.024 0.000) 0.026 14.694 ( 0.009 0.024 0.000) 0.026 14.695 ( -0.050 -0.018 0.000) 0.053 14.695 ( 0.050 -0.018 0.000) 0.053 ======================= Grid point 12 (6/11) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 5.083 -10.611 0.000) 11.765 0.745 ( 5.083 10.611 0.000) 11.765 0.775 ( 6.431 -6.758 0.000) 9.328 0.775 ( 6.431 6.758 0.000) 9.328 0.923 ( 2.574 -3.625 0.000) 4.446 0.923 ( 2.574 3.625 0.000) 4.446 0.937 ( 0.030 -1.273 0.000) 1.273 0.937 ( 0.030 1.273 0.000) 1.273 1.004 ( 0.739 -3.698 0.000) 3.771 1.004 ( 0.739 3.698 0.000) 3.771 1.053 ( -1.688 -1.198 0.000) 2.069 1.053 ( -1.688 1.198 0.000) 2.069 1.084 ( -2.686 -2.771 0.000) 3.859 1.084 ( -2.686 2.771 0.000) 3.859 1.100 ( -1.467 -0.142 0.000) 1.474 1.100 ( -1.467 0.142 0.000) 1.474 1.155 ( 0.892 -2.105 0.000) 2.287 1.155 ( 0.892 2.105 0.000) 2.287 1.191 ( -4.376 -2.727 0.000) 5.156 1.191 ( -4.376 2.727 0.000) 5.156 1.230 ( -0.206 -3.511 0.000) 3.517 1.230 ( -0.206 3.511 0.000) 3.517 1.291 ( 1.756 -6.979 0.000) 7.196 1.291 ( 1.756 6.979 0.000) 7.196 1.347 ( -1.275 -5.793 0.000) 5.932 1.347 ( -1.275 5.793 0.000) 5.932 1.371 ( -1.277 -2.808 0.000) 3.085 1.371 ( -1.277 2.808 0.000) 3.085 1.428 ( -4.053 -2.603 0.000) 4.817 1.428 ( -4.053 2.603 0.000) 4.817 1.433 ( 1.696 -0.857 0.000) 1.900 1.433 ( 1.696 0.857 0.000) 1.900 1.492 ( 0.964 -1.120 0.000) 1.478 1.492 ( 0.964 1.120 0.000) 1.478 1.530 ( 0.044 -0.485 0.000) 0.487 1.530 ( 0.044 0.485 0.000) 0.487 1.530 ( 1.234 -1.649 0.000) 2.060 1.530 ( 1.234 1.649 0.000) 2.060 1.561 ( 0.571 -1.727 0.000) 1.819 1.561 ( 0.571 1.727 0.000) 1.819 1.626 ( -0.174 -1.040 0.000) 1.055 1.626 ( -0.174 1.040 0.000) 1.055 1.656 ( -0.633 -1.942 0.000) 2.043 1.656 ( -0.633 1.942 0.000) 2.043 1.698 ( -0.150 -1.462 0.000) 1.469 1.698 ( -0.150 1.462 0.000) 1.469 1.704 ( -2.451 -2.447 0.000) 3.463 1.704 ( -2.451 2.447 0.000) 3.463 1.794 ( 0.139 -2.200 0.000) 2.204 1.794 ( 0.139 2.200 0.000) 2.204 1.796 ( 0.678 -4.384 0.000) 4.436 1.796 ( 0.678 4.384 0.000) 4.436 1.834 ( 2.369 -3.892 0.000) 4.556 1.834 ( 2.369 3.892 0.000) 4.556 1.897 ( 1.091 -4.441 0.000) 4.573 1.897 ( 1.091 4.441 0.000) 4.573 1.981 ( 2.562 -1.307 0.000) 2.876 1.981 ( 2.562 1.307 0.000) 2.876 2.003 ( 0.651 -6.330 0.000) 6.363 2.003 ( 0.651 6.330 0.000) 6.363 2.066 ( 0.336 -3.017 0.000) 3.036 2.066 ( 0.336 3.017 0.000) 3.036 2.091 ( -1.474 -3.146 0.000) 3.475 2.091 ( -1.474 3.146 0.000) 3.475 2.102 ( -2.765 -2.089 0.000) 3.466 2.102 ( -2.765 2.089 0.000) 3.466 2.164 ( -1.257 -0.472 0.000) 1.342 2.164 ( -1.257 0.472 0.000) 1.342 2.174 ( -0.204 -3.110 0.000) 3.117 2.174 ( -0.204 3.110 0.000) 3.117 2.201 ( -2.081 -1.604 0.000) 2.628 2.201 ( -2.081 1.604 0.000) 2.628 2.309 ( 0.881 -1.788 0.000) 1.993 2.309 ( 0.881 1.788 0.000) 1.993 2.350 ( -1.093 -0.910 0.000) 1.423 2.350 ( -1.093 0.910 0.000) 1.423 2.411 ( 0.280 -0.841 0.000) 0.886 2.411 ( 0.280 0.841 0.000) 0.886 2.432 ( 0.885 -0.892 0.000) 1.257 2.432 ( 0.885 0.892 0.000) 1.257 2.498 ( 1.585 -1.357 0.000) 2.086 2.498 ( 1.585 1.357 0.000) 2.086 2.503 ( -0.128 -1.375 0.000) 1.381 2.503 ( -0.128 1.375 0.000) 1.381 2.848 ( 4.567 -10.935 0.000) 11.850 2.848 ( 4.567 10.935 0.000) 11.850 3.193 ( -2.895 -4.592 0.000) 5.428 3.193 ( -2.895 4.592 0.000) 5.428 3.261 ( -4.632 -4.151 0.000) 6.220 3.261 ( -4.632 4.151 0.000) 6.220 3.281 ( -1.949 -1.495 0.000) 2.456 3.281 ( -1.949 1.495 0.000) 2.456 3.338 ( 2.069 -2.614 0.000) 3.334 3.338 ( 2.069 2.614 0.000) 3.334 3.425 ( -3.544 -3.137 0.000) 4.733 3.425 ( -3.544 3.137 0.000) 4.733 3.472 ( 2.462 -1.506 0.000) 2.886 3.472 ( 2.462 1.506 0.000) 2.886 3.479 ( 2.348 -5.623 0.000) 6.093 3.479 ( 2.348 5.623 0.000) 6.093 3.547 ( 2.274 -1.960 0.000) 3.002 3.547 ( 2.274 1.960 0.000) 3.002 3.607 ( -0.277 -0.931 0.000) 0.971 3.607 ( -0.277 0.931 0.000) 0.971 3.624 ( -0.575 -0.829 0.000) 1.008 3.624 ( -0.575 0.829 0.000) 1.008 3.645 ( -1.690 -1.773 0.000) 2.449 3.645 ( -1.690 1.773 0.000) 2.449 3.716 ( -1.199 -1.089 0.000) 1.620 3.716 ( -1.199 1.089 0.000) 1.620 3.771 ( -3.216 -2.093 0.000) 3.838 3.771 ( -3.216 2.093 0.000) 3.838 4.156 ( 3.885 -7.590 0.000) 8.527 4.156 ( 3.885 7.590 0.000) 8.527 4.316 ( -0.594 -5.231 0.000) 5.264 4.316 ( -0.594 5.231 0.000) 5.264 4.446 ( 3.607 -6.329 0.000) 7.285 4.446 ( 3.607 6.329 0.000) 7.285 4.564 ( -1.951 -2.195 0.000) 2.937 4.564 ( -1.951 2.195 0.000) 2.937 4.640 ( 0.548 -1.190 0.000) 1.310 4.640 ( 0.548 1.190 0.000) 1.310 4.641 ( 0.097 -1.203 0.000) 1.207 4.641 ( 0.097 1.203 0.000) 1.207 4.715 ( 0.239 -1.414 0.000) 1.434 4.715 ( 0.239 1.414 0.000) 1.434 4.750 ( 1.078 -2.593 0.000) 2.809 4.750 ( 1.078 2.593 0.000) 2.809 4.801 ( 0.974 -1.558 0.000) 1.838 4.801 ( 0.974 1.558 0.000) 1.838 4.890 ( 0.921 -0.684 0.000) 1.148 4.890 ( 0.921 0.684 0.000) 1.148 4.942 ( 0.168 -0.094 0.000) 0.193 4.942 ( 0.168 0.094 0.000) 0.193 4.978 ( -1.412 -4.338 0.000) 4.563 4.978 ( -1.412 4.338 0.000) 4.563 5.030 ( -1.605 -7.025 0.000) 7.207 5.030 ( -1.605 7.025 0.000) 7.207 5.079 ( -0.471 -0.689 0.000) 0.835 5.079 ( -0.471 0.689 0.000) 0.835 5.179 ( 0.863 -1.373 0.000) 1.621 5.179 ( 0.863 1.373 0.000) 1.621 5.198 ( 0.973 -1.731 0.000) 1.986 5.198 ( 0.973 1.731 0.000) 1.986 5.230 ( 0.093 -1.402 0.000) 1.405 5.230 ( 0.093 1.402 0.000) 1.405 5.236 ( 0.012 -2.280 0.000) 2.280 5.236 ( 0.012 2.280 0.000) 2.280 5.269 ( 0.524 -1.081 0.000) 1.202 5.269 ( 0.524 1.081 0.000) 1.202 5.299 ( 0.200 -1.230 0.000) 1.246 5.299 ( 0.200 1.230 0.000) 1.246 5.321 ( 1.417 -0.459 0.000) 1.489 5.321 ( 1.417 0.459 0.000) 1.489 5.371 ( -1.263 -3.429 0.000) 3.654 5.371 ( -1.263 3.429 0.000) 3.654 5.679 ( -0.823 -1.797 0.000) 1.977 5.679 ( -0.823 1.797 0.000) 1.977 5.688 ( -1.742 -2.022 0.000) 2.669 5.688 ( -1.742 2.022 0.000) 2.669 6.321 ( 1.088 -1.498 0.000) 1.851 6.321 ( 1.088 1.498 0.000) 1.851 6.371 ( -0.755 -0.386 0.000) 0.848 6.371 ( -0.755 0.386 0.000) 0.848 6.422 ( 0.269 -2.001 0.000) 2.019 6.422 ( 0.269 2.001 0.000) 2.019 6.438 ( -0.453 -0.151 0.000) 0.478 6.438 ( -0.453 0.151 0.000) 0.478 7.136 ( 1.546 -0.544 0.000) 1.639 7.136 ( 1.546 0.544 0.000) 1.639 7.212 ( -1.319 -3.697 0.000) 3.925 7.212 ( -1.319 3.697 0.000) 3.925 8.712 ( 0.694 -0.554 0.000) 0.888 8.712 ( 0.694 0.554 0.000) 0.888 8.729 ( 0.056 -1.369 0.000) 1.371 8.729 ( 0.056 1.369 0.000) 1.371 8.811 ( -0.180 -0.971 0.000) 0.988 8.811 ( -0.180 0.971 0.000) 0.988 8.822 ( -0.633 -0.202 0.000) 0.664 8.822 ( -0.633 0.202 0.000) 0.664 9.322 ( 1.193 -0.454 0.000) 1.277 9.322 ( 1.193 0.454 0.000) 1.277 9.396 ( -2.139 -3.505 0.000) 4.106 9.396 ( -2.139 3.505 0.000) 4.106 9.457 ( 1.492 -4.453 0.000) 4.697 9.457 ( 1.492 4.453 0.000) 4.697 9.524 ( -0.773 -3.300 0.000) 3.390 9.524 ( -0.773 3.300 0.000) 3.390 9.989 ( 2.126 -0.748 0.000) 2.254 9.989 ( 2.126 0.748 0.000) 2.254 10.063 ( -1.008 -3.010 0.000) 3.175 10.063 ( -1.008 3.010 0.000) 3.175 10.161 ( 0.852 -5.552 0.000) 5.617 10.161 ( 0.852 5.552 0.000) 5.617 10.237 ( -2.111 -2.641 0.000) 3.381 10.237 ( -2.111 2.641 0.000) 3.381 10.635 ( 0.965 -0.544 0.000) 1.108 10.635 ( 0.965 0.544 0.000) 1.108 10.645 ( 0.773 -0.750 0.000) 1.077 10.645 ( 0.773 0.750 0.000) 1.077 10.667 ( 0.291 -0.240 0.000) 0.377 10.667 ( 0.291 0.240 0.000) 0.377 10.705 ( -1.494 -2.079 0.000) 2.560 10.705 ( -1.494 2.079 0.000) 2.560 10.767 ( 1.449 -1.608 0.000) 2.165 10.767 ( 1.449 1.608 0.000) 2.165 10.825 ( -0.502 -2.072 0.000) 2.132 10.825 ( -0.502 2.072 0.000) 2.132 10.832 ( 0.184 -1.345 0.000) 1.357 10.832 ( 0.184 1.345 0.000) 1.357 10.874 ( -1.371 -0.396 0.000) 1.427 10.874 ( -1.371 0.396 0.000) 1.427 14.694 ( 0.024 -0.009 0.000) 0.025 14.694 ( 0.024 0.009 0.000) 0.025 14.695 ( -0.018 -0.050 0.000) 0.053 14.695 ( -0.018 0.050 0.000) 0.053 ======================= Grid point 14 (7/11) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( -1.840 -4.264 0.000) 4.644 0.830 ( 1.840 -4.264 0.000) 4.644 0.830 ( -1.840 4.264 0.000) 4.644 0.830 ( 1.840 4.264 0.000) 4.644 0.974 ( -1.455 -5.364 0.000) 5.558 0.974 ( 1.455 -5.364 0.000) 5.558 0.974 ( -1.455 5.364 0.000) 5.558 0.974 ( 1.455 5.364 0.000) 5.558 1.005 ( -2.516 -2.984 0.000) 3.903 1.005 ( 2.516 -2.984 0.000) 3.903 1.005 ( -2.516 2.984 0.000) 3.903 1.005 ( 2.516 2.984 0.000) 3.903 1.061 ( -2.551 -3.889 0.000) 4.651 1.061 ( 2.551 -3.889 0.000) 4.651 1.061 ( -2.551 3.889 0.000) 4.651 1.061 ( 2.551 3.889 0.000) 4.651 1.144 ( -2.370 -2.111 0.000) 3.174 1.144 ( 2.370 -2.111 0.000) 3.174 1.144 ( -2.370 2.111 0.000) 3.174 1.144 ( 2.370 2.111 0.000) 3.174 1.249 ( -3.030 -4.293 0.000) 5.254 1.249 ( 3.030 -4.293 0.000) 5.254 1.249 ( -3.030 4.293 0.000) 5.254 1.249 ( 3.030 4.293 0.000) 5.254 1.355 ( -0.555 -3.385 0.000) 3.430 1.355 ( 0.555 -3.385 0.000) 3.430 1.355 ( -0.555 3.385 0.000) 3.430 1.355 ( 0.555 3.385 0.000) 3.430 1.424 ( -2.871 -3.007 0.000) 4.157 1.424 ( 2.871 -3.007 0.000) 4.157 1.424 ( -2.871 3.007 0.000) 4.157 1.424 ( 2.871 3.007 0.000) 4.157 1.531 ( -2.875 -1.426 0.000) 3.209 1.531 ( -2.875 1.426 0.000) 3.209 1.531 ( 2.875 -1.426 0.000) 3.209 1.531 ( 2.875 1.426 0.000) 3.209 1.552 ( -0.624 -0.535 0.000) 0.822 1.552 ( 0.624 -0.535 0.000) 0.822 1.552 ( -0.624 0.535 0.000) 0.822 1.552 ( 0.624 0.535 0.000) 0.822 1.637 ( -1.572 -1.201 0.000) 1.978 1.637 ( 1.572 -1.201 0.000) 1.978 1.637 ( -1.572 1.201 0.000) 1.978 1.637 ( 1.572 1.201 0.000) 1.978 1.687 ( -0.800 -0.681 0.000) 1.051 1.687 ( 0.800 -0.681 0.000) 1.051 1.687 ( -0.800 0.681 0.000) 1.051 1.687 ( 0.800 0.681 0.000) 1.051 1.786 ( -0.630 -4.620 0.000) 4.662 1.786 ( 0.630 -4.620 0.000) 4.662 1.786 ( -0.630 4.620 0.000) 4.662 1.786 ( 0.630 4.620 0.000) 4.662 1.903 ( -2.498 -2.916 0.000) 3.840 1.903 ( 2.498 -2.916 0.000) 3.840 1.903 ( -2.498 2.916 0.000) 3.840 1.903 ( 2.498 2.916 0.000) 3.840 2.017 ( -2.207 -1.134 0.000) 2.481 2.017 ( 2.207 -1.134 0.000) 2.481 2.017 ( -2.207 1.134 0.000) 2.481 2.017 ( 2.207 1.134 0.000) 2.481 2.035 ( -0.936 -2.192 0.000) 2.384 2.035 ( 0.936 -2.192 0.000) 2.384 2.035 ( -0.936 2.192 0.000) 2.384 2.035 ( 0.936 2.192 0.000) 2.384 2.133 ( -2.765 -1.669 0.000) 3.230 2.133 ( 2.765 -1.669 0.000) 3.230 2.133 ( -2.765 1.669 0.000) 3.230 2.133 ( 2.765 1.669 0.000) 3.230 2.165 ( -0.029 -2.304 0.000) 2.305 2.165 ( 0.029 -2.304 0.000) 2.305 2.165 ( -0.029 2.304 0.000) 2.305 2.165 ( 0.029 2.304 0.000) 2.305 2.333 ( -0.998 -0.222 0.000) 1.022 2.333 ( -0.998 0.222 0.000) 1.022 2.333 ( 0.998 -0.222 0.000) 1.022 2.333 ( 0.998 0.222 0.000) 1.022 2.425 ( -1.049 -0.647 0.000) 1.233 2.425 ( 1.049 -0.647 0.000) 1.233 2.425 ( -1.049 0.647 0.000) 1.233 2.425 ( 1.049 0.647 0.000) 1.233 2.511 ( -0.373 -0.566 0.000) 0.678 2.511 ( 0.373 -0.566 0.000) 0.678 2.511 ( -0.373 0.566 0.000) 0.678 2.511 ( 0.373 0.566 0.000) 0.678 3.010 ( -10.469 -9.821 0.000) 14.354 3.010 ( 10.469 -9.821 0.000) 14.354 3.010 ( -10.469 9.821 0.000) 14.354 3.010 ( 10.469 9.821 0.000) 14.354 3.246 ( -1.120 -2.063 0.000) 2.347 3.246 ( 1.120 -2.063 0.000) 2.347 3.246 ( -1.120 2.063 0.000) 2.347 3.246 ( 1.120 2.063 0.000) 2.347 3.377 ( -1.669 -2.618 0.000) 3.104 3.377 ( 1.669 -2.618 0.000) 3.104 3.377 ( -1.669 2.618 0.000) 3.104 3.377 ( 1.669 2.618 0.000) 3.104 3.506 ( -0.475 -3.086 0.000) 3.122 3.506 ( 0.475 -3.086 0.000) 3.122 3.506 ( -0.475 3.086 0.000) 3.122 3.506 ( 0.475 3.086 0.000) 3.122 3.596 ( -1.563 -1.040 0.000) 1.878 3.596 ( 1.563 -1.040 0.000) 1.878 3.596 ( -1.563 1.040 0.000) 1.878 3.596 ( 1.563 1.040 0.000) 1.878 3.632 ( -0.299 -0.658 0.000) 0.722 3.632 ( 0.299 -0.658 0.000) 0.722 3.632 ( -0.299 0.658 0.000) 0.722 3.632 ( 0.299 0.658 0.000) 0.722 3.696 ( -1.494 -2.169 0.000) 2.634 3.696 ( 1.494 -2.169 0.000) 2.634 3.696 ( -1.494 2.169 0.000) 2.634 3.696 ( 1.494 2.169 0.000) 2.634 4.251 ( -4.532 -6.856 0.000) 8.218 4.251 ( 4.532 -6.856 0.000) 8.218 4.251 ( -4.532 6.856 0.000) 8.218 4.251 ( 4.532 6.856 0.000) 8.218 4.524 ( -2.503 -3.934 0.000) 4.662 4.524 ( 2.503 -3.934 0.000) 4.662 4.524 ( -2.503 3.934 0.000) 4.662 4.524 ( 2.503 3.934 0.000) 4.662 4.646 ( -0.185 -1.167 0.000) 1.182 4.646 ( 0.185 -1.167 0.000) 1.182 4.646 ( -0.185 1.167 0.000) 1.182 4.646 ( 0.185 1.167 0.000) 1.182 4.740 ( -1.679 -2.728 0.000) 3.204 4.740 ( 1.679 -2.728 0.000) 3.204 4.740 ( -1.679 2.728 0.000) 3.204 4.740 ( 1.679 2.728 0.000) 3.204 4.854 ( -4.285 -5.494 0.000) 6.968 4.854 ( 4.285 -5.494 0.000) 6.968 4.854 ( -4.285 5.494 0.000) 6.968 4.854 ( 4.285 5.494 0.000) 6.968 4.937 ( -0.404 -0.506 0.000) 0.647 4.937 ( 0.404 -0.506 0.000) 0.647 4.937 ( -0.404 0.506 0.000) 0.647 4.937 ( 0.404 0.506 0.000) 0.647 5.057 ( -1.682 -0.978 0.000) 1.946 5.057 ( 1.682 -0.978 0.000) 1.946 5.057 ( -1.682 0.978 0.000) 1.946 5.057 ( 1.682 0.978 0.000) 1.946 5.198 ( -0.729 -1.473 0.000) 1.644 5.198 ( 0.729 -1.473 0.000) 1.644 5.198 ( -0.729 1.473 0.000) 1.644 5.198 ( 0.729 1.473 0.000) 1.644 5.234 ( -0.282 -1.983 0.000) 2.003 5.234 ( 0.282 -1.983 0.000) 2.003 5.234 ( -0.282 1.983 0.000) 2.003 5.234 ( 0.282 1.983 0.000) 2.003 5.292 ( -1.197 -2.433 0.000) 2.711 5.292 ( 1.197 -2.433 0.000) 2.711 5.292 ( -1.197 2.433 0.000) 2.711 5.292 ( 1.197 2.433 0.000) 2.711 5.345 ( -0.955 -1.305 0.000) 1.617 5.345 ( 0.955 -1.305 0.000) 1.617 5.345 ( -0.955 1.305 0.000) 1.617 5.345 ( 0.955 1.305 0.000) 1.617 5.667 ( -0.071 -1.790 0.000) 1.791 5.667 ( 0.071 -1.790 0.000) 1.791 5.667 ( -0.071 1.790 0.000) 1.791 5.667 ( 0.071 1.790 0.000) 1.791 6.348 ( -1.365 -1.154 0.000) 1.788 6.348 ( 1.365 -1.154 0.000) 1.788 6.348 ( -1.365 1.154 0.000) 1.788 6.348 ( 1.365 1.154 0.000) 1.788 6.429 ( -0.416 -0.637 0.000) 0.761 6.429 ( 0.416 -0.637 0.000) 0.761 6.429 ( -0.416 0.637 0.000) 0.761 6.429 ( 0.416 0.637 0.000) 0.761 7.175 ( -2.041 -2.004 0.000) 2.860 7.175 ( 2.041 -2.004 0.000) 2.860 7.175 ( -2.041 2.004 0.000) 2.860 7.175 ( 2.041 2.004 0.000) 2.860 8.726 ( -0.429 -0.739 0.000) 0.855 8.726 ( 0.429 -0.739 0.000) 0.855 8.726 ( -0.429 0.739 0.000) 0.855 8.726 ( 0.429 0.739 0.000) 0.855 8.811 ( -0.283 -0.393 0.000) 0.484 8.811 ( 0.283 -0.393 0.000) 0.484 8.811 ( -0.283 0.393 0.000) 0.484 8.811 ( 0.283 0.393 0.000) 0.484 9.354 ( -1.797 -2.565 0.000) 3.132 9.354 ( 1.797 -2.565 0.000) 3.132 9.354 ( -1.797 2.565 0.000) 3.132 9.354 ( 1.797 2.565 0.000) 3.132 9.495 ( -1.857 -1.827 0.000) 2.605 9.495 ( 1.857 -1.827 0.000) 2.605 9.495 ( -1.857 1.827 0.000) 2.605 9.495 ( 1.857 1.827 0.000) 2.605 10.033 ( -1.878 -3.413 0.000) 3.895 10.033 ( 1.878 -3.413 0.000) 3.895 10.033 ( -1.878 3.413 0.000) 3.895 10.033 ( 1.878 3.413 0.000) 3.895 10.190 ( -2.014 -3.425 0.000) 3.973 10.190 ( 2.014 -3.425 0.000) 3.973 10.190 ( -2.014 3.425 0.000) 3.973 10.190 ( 2.014 3.425 0.000) 3.973 10.654 ( -0.366 -0.911 0.000) 0.982 10.654 ( 0.366 -0.911 0.000) 0.982 10.654 ( -0.366 0.911 0.000) 0.982 10.654 ( 0.366 0.911 0.000) 0.982 10.677 ( -0.926 -0.979 0.000) 1.347 10.677 ( 0.926 -0.979 0.000) 1.347 10.677 ( -0.926 0.979 0.000) 1.347 10.677 ( 0.926 0.979 0.000) 1.347 10.802 ( -1.651 -1.596 0.000) 2.297 10.802 ( 1.651 -1.596 0.000) 2.297 10.802 ( -1.651 1.596 0.000) 2.297 10.802 ( 1.651 1.596 0.000) 2.297 10.845 ( -1.143 -1.579 0.000) 1.949 10.845 ( 1.143 -1.579 0.000) 1.949 10.845 ( -1.143 1.579 0.000) 1.949 10.845 ( 1.143 1.579 0.000) 1.949 14.694 ( -0.030 -0.030 0.000) 0.042 14.694 ( 0.030 -0.030 0.000) 0.042 14.694 ( -0.030 0.030 0.000) 0.042 14.694 ( 0.030 0.030 0.000) 0.042 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 8.846 8.846 8.846) 15.321 0.663 ( 8.846 8.846 8.846) 15.321 0.862 ( 1.118 1.118 1.118) 1.937 0.862 ( 1.118 1.118 1.118) 1.937 0.883 ( 1.491 1.491 1.491) 2.582 0.966 ( -1.184 -1.184 -1.184) 2.050 0.966 ( -1.184 -1.184 -1.184) 2.050 1.000 ( -0.949 -0.949 -0.949) 1.643 1.000 ( -0.949 -0.949 -0.949) 1.643 1.013 ( 5.828 5.828 5.828) 10.095 1.032 ( 0.646 0.646 0.646) 1.118 1.064 ( -0.801 -0.801 -0.801) 1.388 1.064 ( -0.801 -0.801 -0.801) 1.388 1.101 ( 1.942 1.942 1.942) 3.363 1.122 ( -0.625 -0.625 -0.625) 1.083 1.122 ( -0.625 -0.625 -0.625) 1.083 1.127 ( -0.276 -0.276 -0.276) 0.478 1.130 ( -0.799 -0.799 -0.799) 1.384 1.130 ( -0.799 -0.799 -0.799) 1.384 1.164 ( -1.147 -1.147 -1.147) 1.987 1.243 ( -3.322 -3.322 -3.322) 5.754 1.243 ( -3.322 -3.322 -3.322) 5.754 1.289 ( 2.376 2.376 2.376) 4.115 1.298 ( -1.530 -1.530 -1.530) 2.649 1.298 ( -1.530 -1.530 -1.530) 2.649 1.331 ( 0.074 0.074 0.074) 0.128 1.389 ( -2.055 -2.055 -2.055) 3.559 1.389 ( -2.055 -2.055 -2.055) 3.559 1.398 ( 0.090 0.090 0.090) 0.155 1.436 ( -1.461 -1.461 -1.461) 2.530 1.466 ( -1.106 -1.106 -1.106) 1.916 1.466 ( -1.106 -1.106 -1.106) 1.916 1.482 ( 0.441 0.441 0.441) 0.764 1.495 ( -0.438 -0.438 -0.438) 0.759 1.495 ( -0.438 -0.438 -0.438) 0.759 1.509 ( 1.426 1.426 1.426) 2.470 1.517 ( 1.989 1.989 1.989) 3.445 1.517 ( 1.989 1.989 1.989) 3.445 1.561 ( 2.144 2.144 2.144) 3.713 1.577 ( -0.552 -0.552 -0.552) 0.955 1.577 ( -0.552 -0.552 -0.552) 0.955 1.619 ( 0.004 0.004 0.004) 0.006 1.647 ( -0.253 -0.253 -0.253) 0.439 1.647 ( -0.253 -0.253 -0.253) 0.439 1.660 ( -0.226 -0.226 -0.226) 0.391 1.721 ( 0.147 0.147 0.147) 0.255 1.721 ( 0.147 0.147 0.147) 0.255 1.730 ( -0.806 -0.806 -0.806) 1.397 1.740 ( -0.950 -0.950 -0.950) 1.646 1.740 ( -0.950 -0.950 -0.950) 1.646 1.819 ( 0.352 0.352 0.352) 0.610 1.819 ( 0.352 0.352 0.352) 0.610 1.849 ( 2.305 2.305 2.305) 3.992 1.866 ( 0.960 0.960 0.960) 1.662 1.898 ( 0.600 0.600 0.600) 1.039 1.898 ( 0.600 0.600 0.600) 1.039 1.974 ( 1.838 1.838 1.838) 3.184 1.974 ( 1.838 1.838 1.838) 3.184 1.991 ( 1.031 1.031 1.031) 1.786 2.010 ( 0.267 0.267 0.267) 0.462 2.010 ( 0.267 0.267 0.267) 0.462 2.064 ( -0.620 -0.620 -0.620) 1.073 2.100 ( -0.039 -0.039 -0.039) 0.067 2.100 ( -0.039 -0.039 -0.039) 0.067 2.125 ( -3.412 -3.412 -3.412) 5.911 2.139 ( 0.025 0.025 0.025) 0.043 2.139 ( 0.025 0.025 0.025) 0.043 2.163 ( -1.145 -1.145 -1.145) 1.984 2.173 ( -1.487 -1.487 -1.487) 2.575 2.173 ( -1.487 -1.487 -1.487) 2.575 2.226 ( -0.996 -0.996 -0.996) 1.725 2.241 ( -2.805 -2.805 -2.805) 4.859 2.312 ( -0.160 -0.160 -0.160) 0.278 2.312 ( -0.160 -0.160 -0.160) 0.278 2.361 ( 0.013 0.013 0.013) 0.023 2.361 ( 0.013 0.013 0.013) 0.023 2.393 ( 0.817 0.817 0.817) 1.415 2.393 ( 0.817 0.817 0.817) 1.415 2.445 ( 0.103 0.103 0.103) 0.178 2.445 ( 0.103 0.103 0.103) 0.178 2.457 ( 0.712 0.712 0.712) 1.234 2.490 ( 0.500 0.500 0.500) 0.866 2.518 ( 0.206 0.206 0.206) 0.356 2.518 ( 0.206 0.206 0.206) 0.356 2.726 ( 5.448 5.448 5.448) 9.437 3.102 ( -1.219 -1.219 -1.219) 2.112 3.159 ( -1.660 -1.660 -1.660) 2.875 3.159 ( -1.660 -1.660 -1.660) 2.875 3.210 ( 1.186 1.186 1.186) 2.054 3.250 ( -0.284 -0.284 -0.284) 0.493 3.276 ( -1.390 -1.390 -1.390) 2.407 3.276 ( -1.390 -1.390 -1.390) 2.407 3.327 ( -0.478 -0.478 -0.478) 0.828 3.365 ( -0.263 -0.263 -0.263) 0.456 3.365 ( -0.263 -0.263 -0.263) 0.456 3.400 ( -0.471 -0.471 -0.471) 0.816 3.440 ( 2.372 2.372 2.372) 4.108 3.440 ( 2.372 2.372 2.372) 4.108 3.558 ( -1.730 -1.730 -1.730) 2.996 3.558 ( -1.730 -1.730 -1.730) 2.996 3.576 ( 0.162 0.162 0.162) 0.281 3.576 ( 0.162 0.162 0.162) 0.281 3.584 ( -2.721 -2.721 -2.721) 4.713 3.613 ( -1.456 -1.456 -1.456) 2.521 3.616 ( 0.347 0.347 0.347) 0.601 3.616 ( 0.347 0.347 0.347) 0.601 3.650 ( -0.143 -0.143 -0.143) 0.247 3.650 ( -0.143 -0.143 -0.143) 0.247 3.717 ( -1.997 -1.997 -1.997) 3.459 3.721 ( -0.903 -0.903 -0.903) 1.564 3.721 ( -0.903 -0.903 -0.903) 1.564 3.776 ( -0.714 -0.714 -0.714) 1.236 4.050 ( 2.787 2.787 2.787) 4.828 4.242 ( 0.783 0.783 0.783) 1.355 4.316 ( 1.814 1.814 1.814) 3.142 4.316 ( 1.814 1.814 1.814) 3.142 4.444 ( 0.268 0.268 0.268) 0.464 4.444 ( 0.268 0.268 0.268) 0.464 4.582 ( -0.805 -0.805 -0.805) 1.394 4.603 ( 1.012 1.012 1.012) 1.753 4.628 ( 0.074 0.074 0.074) 0.128 4.628 ( 0.074 0.074 0.074) 0.128 4.658 ( -0.156 -0.156 -0.156) 0.270 4.658 ( -0.156 -0.156 -0.156) 0.270 4.697 ( 0.021 0.021 0.021) 0.036 4.741 ( 0.036 0.036 0.036) 0.062 4.741 ( 0.036 0.036 0.036) 0.062 4.766 ( 1.887 1.887 1.887) 3.268 4.794 ( 0.563 0.563 0.563) 0.975 4.794 ( 0.563 0.563 0.563) 0.975 4.856 ( 0.520 0.520 0.520) 0.900 4.856 ( 0.520 0.520 0.520) 0.900 4.878 ( -0.644 -0.644 -0.644) 1.116 4.923 ( -0.284 -0.284 -0.284) 0.492 4.923 ( -0.284 -0.284 -0.284) 0.492 5.022 ( 0.748 0.748 0.748) 1.295 5.063 ( 0.518 0.518 0.518) 0.897 5.063 ( 0.518 0.518 0.518) 0.897 5.102 ( 0.093 0.093 0.093) 0.162 5.154 ( 1.028 1.028 1.028) 1.780 5.154 ( 1.028 1.028 1.028) 1.780 5.164 ( -5.817 -5.817 -5.817) 10.076 5.200 ( 0.621 0.621 0.621) 1.075 5.200 ( 0.621 0.621 0.621) 1.075 5.227 ( 0.619 0.619 0.619) 1.072 5.227 ( 0.619 0.619 0.619) 1.072 5.236 ( 0.074 0.074 0.074) 0.128 5.262 ( 0.230 0.230 0.230) 0.399 5.262 ( 0.230 0.230 0.230) 0.399 5.267 ( 0.511 0.511 0.511) 0.885 5.286 ( 0.865 0.865 0.865) 1.498 5.286 ( 0.865 0.865 0.865) 1.498 5.316 ( 0.128 0.128 0.128) 0.222 5.334 ( 0.405 0.405 0.405) 0.702 5.334 ( 0.405 0.405 0.405) 0.702 5.431 ( -2.934 -2.934 -2.934) 5.081 5.648 ( -0.508 -0.508 -0.508) 0.879 5.648 ( -0.508 -0.508 -0.508) 0.879 5.698 ( -0.776 -0.776 -0.776) 1.345 5.704 ( -2.218 -2.218 -2.218) 3.842 6.304 ( 1.313 1.313 1.313) 2.274 6.355 ( 0.335 0.335 0.335) 0.580 6.355 ( 0.335 0.335 0.335) 0.580 6.363 ( 0.658 0.658 0.658) 1.140 6.386 ( 0.722 0.722 0.722) 1.250 6.444 ( -0.990 -0.990 -0.990) 1.715 6.444 ( -0.990 -0.990 -0.990) 1.715 6.452 ( -0.914 -0.914 -0.914) 1.584 7.142 ( 0.866 0.866 0.866) 1.500 7.148 ( 0.876 0.876 0.876) 1.517 7.148 ( 0.876 0.876 0.876) 1.517 7.259 ( -2.115 -2.115 -2.115) 3.663 8.710 ( 0.661 0.661 0.661) 1.144 8.710 ( 0.661 0.661 0.661) 1.144 8.723 ( 0.154 0.154 0.154) 0.267 8.749 ( -0.246 -0.246 -0.246) 0.427 8.795 ( 0.249 0.249 0.249) 0.431 8.820 ( -0.546 -0.546 -0.546) 0.946 8.820 ( -0.546 -0.546 -0.546) 0.946 8.824 ( -0.532 -0.532 -0.532) 0.922 9.307 ( -0.129 -0.129 -0.129) 0.224 9.307 ( -0.129 -0.129 -0.129) 0.224 9.371 ( 0.161 0.161 0.161) 0.278 9.371 ( 0.161 0.161 0.161) 0.278 9.462 ( 2.533 2.533 2.533) 4.387 9.503 ( -0.978 -0.978 -0.978) 1.694 9.503 ( -0.978 -0.978 -0.978) 1.694 9.597 ( -0.707 -0.707 -0.707) 1.224 9.973 ( 0.211 0.211 0.211) 0.365 9.973 ( 0.211 0.211 0.211) 0.365 10.046 ( 0.718 0.718 0.718) 1.244 10.046 ( 0.718 0.718 0.718) 1.244 10.111 ( 2.899 2.899 2.899) 5.021 10.220 ( -1.972 -1.972 -1.972) 3.415 10.220 ( -1.972 -1.972 -1.972) 3.415 10.300 ( -1.438 -1.438 -1.438) 2.491 10.634 ( 0.426 0.426 0.426) 0.737 10.634 ( 0.426 0.426 0.426) 0.737 10.641 ( 0.255 0.255 0.255) 0.442 10.666 ( 0.332 0.332 0.332) 0.576 10.666 ( 0.332 0.332 0.332) 0.576 10.669 ( -0.115 -0.115 -0.115) 0.199 10.674 ( 0.145 0.145 0.145) 0.251 10.674 ( 0.145 0.145 0.145) 0.251 10.769 ( 1.506 1.506 1.506) 2.608 10.769 ( 1.506 1.506 1.506) 2.608 10.803 ( -0.266 -0.266 -0.266) 0.460 10.840 ( -1.044 -1.044 -1.044) 1.808 10.855 ( -0.734 -0.734 -0.734) 1.271 10.855 ( -0.734 -0.734 -0.734) 1.271 10.866 ( -0.736 -0.736 -0.736) 1.274 10.866 ( -0.736 -0.736 -0.736) 1.274 14.694 ( 0.013 0.013 0.013) 0.022 14.694 ( 0.013 0.013 0.013) 0.022 14.694 ( 0.013 0.013 0.013) 0.022 14.696 ( -0.026 -0.026 -0.026) 0.045 ======================= Grid point 32 (9/11) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( -2.082 3.910 6.204) 7.623 0.809 ( 2.082 3.910 6.204) 7.623 0.848 ( -3.079 6.909 2.835) 8.078 0.848 ( 3.079 6.909 2.835) 8.078 0.934 ( -2.779 1.467 1.482) 3.474 0.934 ( 2.779 1.467 1.482) 3.474 0.953 ( -2.267 -0.598 2.803) 3.654 0.953 ( 2.267 -0.598 2.803) 3.654 1.006 ( -4.994 2.396 0.812) 5.598 1.006 ( 4.994 2.396 0.812) 5.598 1.058 ( -1.583 -1.230 -2.461) 3.174 1.058 ( 1.583 -1.230 -2.461) 3.174 1.069 ( -0.591 -0.701 -0.413) 1.006 1.069 ( 0.591 -0.701 -0.413) 1.006 1.106 ( -1.644 -2.422 -0.440) 2.960 1.106 ( 1.644 -2.422 -0.440) 2.960 1.128 ( -1.305 1.398 -0.836) 2.087 1.128 ( 1.305 1.398 -0.836) 2.087 1.171 ( -2.654 -3.149 -1.559) 4.403 1.171 ( 2.654 -3.149 -1.559) 4.403 1.209 ( -2.991 -1.904 -2.637) 4.419 1.209 ( 2.991 -1.904 -2.637) 4.419 1.258 ( -3.429 -2.495 -1.961) 4.672 1.258 ( 3.429 -2.495 -1.961) 4.672 1.331 ( -2.389 0.054 0.953) 2.573 1.331 ( 2.389 0.054 0.953) 2.573 1.368 ( -2.452 -1.160 -2.842) 3.929 1.368 ( 2.452 -1.160 -2.842) 3.929 1.417 ( -1.131 -2.137 0.062) 2.419 1.417 ( 1.131 -2.137 0.062) 2.419 1.456 ( -0.437 1.025 -2.614) 2.842 1.456 ( 0.437 1.025 -2.614) 2.842 1.471 ( -1.058 -0.104 1.390) 1.750 1.471 ( 1.058 -0.104 1.390) 1.750 1.512 ( -1.723 0.350 0.120) 1.762 1.512 ( 1.723 0.350 0.120) 1.762 1.558 ( -2.654 1.865 1.094) 3.423 1.558 ( 2.654 1.865 1.094) 3.423 1.578 ( -1.137 0.639 -0.587) 1.430 1.578 ( 1.137 0.639 -0.587) 1.430 1.603 ( -1.752 -0.797 -0.160) 1.932 1.603 ( 1.752 -0.797 -0.160) 1.932 1.663 ( -2.462 0.161 -0.089) 2.469 1.663 ( 2.462 0.161 -0.089) 2.469 1.682 ( -2.170 1.023 0.688) 2.496 1.682 ( 2.170 1.023 0.688) 2.496 1.698 ( -2.865 -1.989 1.804) 3.927 1.698 ( 2.865 -1.989 1.804) 3.927 1.758 ( -1.240 -1.431 0.234) 1.908 1.758 ( 1.240 -1.431 0.234) 1.908 1.810 ( -1.133 -0.318 -0.235) 1.200 1.810 ( 1.133 -0.318 -0.235) 1.200 1.869 ( -2.922 2.283 -0.016) 3.709 1.869 ( 2.922 2.283 -0.016) 3.709 1.914 ( -2.254 1.613 0.133) 2.775 1.914 ( 2.254 1.613 0.133) 2.775 1.976 ( -2.632 0.021 -0.225) 2.642 1.976 ( 2.632 0.021 -0.225) 2.642 2.019 ( -0.833 1.610 1.767) 2.532 2.019 ( 0.833 1.610 1.767) 2.532 2.057 ( -3.041 -0.404 -0.010) 3.067 2.057 ( 3.041 -0.404 -0.010) 3.067 2.069 ( -3.567 -1.735 0.574) 4.008 2.069 ( 3.567 -1.735 0.574) 4.008 2.103 ( -2.086 -1.640 -2.361) 3.552 2.103 ( 2.086 -1.640 -2.361) 3.552 2.146 ( -1.038 0.246 -0.390) 1.136 2.146 ( 1.038 0.246 -0.390) 1.136 2.173 ( -1.794 -2.241 -2.765) 3.986 2.173 ( 1.794 -2.241 -2.765) 3.986 2.197 ( -2.332 -0.963 -0.800) 2.647 2.197 ( 2.332 -0.963 -0.800) 2.647 2.322 ( -0.857 0.659 -0.238) 1.107 2.322 ( 0.857 0.659 -0.238) 1.107 2.345 ( -1.575 0.656 0.856) 1.909 2.345 ( 1.575 0.656 0.856) 1.909 2.420 ( -0.685 0.937 0.913) 1.477 2.420 ( 0.685 0.937 0.913) 1.477 2.434 ( -0.271 0.439 1.214) 1.319 2.434 ( 0.271 0.439 1.214) 1.319 2.496 ( -1.391 0.219 0.089) 1.411 2.496 ( 1.391 0.219 0.089) 1.411 2.512 ( -0.623 0.219 0.245) 0.704 2.512 ( 0.623 0.219 0.245) 0.704 2.898 ( -10.800 4.859 4.520) 12.676 2.898 ( 10.800 4.859 4.520) 12.676 3.187 ( -2.582 -2.371 -2.744) 4.451 3.187 ( 2.582 -2.371 -2.744) 4.451 3.241 ( -0.205 -2.323 -0.367) 2.360 3.241 ( 0.205 -2.323 -0.367) 2.360 3.264 ( -0.590 -1.935 -2.494) 3.212 3.264 ( 0.590 -1.935 -2.494) 3.212 3.317 ( -1.700 0.214 -0.150) 1.719 3.317 ( 1.700 0.214 -0.150) 1.719 3.390 ( -0.929 -1.648 -1.989) 2.745 3.390 ( 0.929 -1.648 -1.989) 2.745 3.486 ( -2.852 0.932 3.040) 4.271 3.486 ( 2.852 0.932 3.040) 4.271 3.515 ( -2.730 2.925 -0.034) 4.001 3.515 ( 2.730 2.925 -0.034) 4.001 3.546 ( -1.541 0.362 0.414) 1.636 3.546 ( 1.541 0.362 0.414) 1.636 3.596 ( -0.751 -1.785 -0.853) 2.116 3.596 ( 0.751 -1.785 -0.853) 2.116 3.623 ( -0.487 0.935 0.552) 1.190 3.623 ( 0.487 0.935 0.552) 1.190 3.660 ( -1.111 0.437 -0.652) 1.360 3.660 ( 1.111 0.437 -0.652) 1.360 3.692 ( -0.938 -1.490 -0.551) 1.845 3.692 ( 0.938 -1.490 -0.551) 1.845 3.741 ( -2.088 -3.047 -2.477) 4.447 3.741 ( 2.088 -3.047 -2.477) 4.447 4.162 ( -6.986 1.735 2.575) 7.644 4.162 ( 6.986 1.735 2.575) 7.644 4.326 ( -2.805 -1.694 -3.607) 4.873 4.326 ( 2.805 -1.694 -3.607) 4.873 4.477 ( -2.997 3.816 5.155) 7.080 4.477 ( 2.997 3.816 5.155) 7.080 4.573 ( -0.509 0.843 -0.006) 0.985 4.573 ( 0.509 0.843 -0.006) 0.985 4.636 ( -0.564 -0.100 0.531) 0.781 4.636 ( 0.564 -0.100 0.531) 0.781 4.654 ( -0.108 0.330 -0.705) 0.786 4.654 ( 0.108 0.330 -0.705) 0.786 4.710 ( -2.101 0.309 1.088) 2.386 4.710 ( 2.101 0.309 1.088) 2.386 4.772 ( -1.016 0.393 0.913) 1.422 4.772 ( 1.016 0.393 0.913) 1.422 4.804 ( -1.838 1.139 0.561) 2.234 4.804 ( 1.838 1.139 0.561) 2.234 4.877 ( -0.409 -0.905 -0.075) 0.996 4.877 ( 0.409 -0.905 -0.075) 0.996 4.919 ( -1.512 -0.775 -1.348) 2.169 4.919 ( 1.512 -0.775 -1.348) 2.169 4.941 ( -6.562 -4.539 -4.696) 9.259 4.941 ( 6.562 -4.539 -4.696) 9.259 5.064 ( -0.855 3.211 2.945) 4.440 5.064 ( 0.855 3.211 2.945) 4.440 5.093 ( -1.443 1.097 1.449) 2.321 5.093 ( 1.443 1.097 1.449) 2.321 5.187 ( -1.593 0.892 0.545) 1.906 5.187 ( 1.593 0.892 0.545) 1.906 5.201 ( -1.431 0.171 1.171) 1.857 5.201 ( 1.431 0.171 1.171) 1.857 5.231 ( -1.024 -0.091 0.389) 1.099 5.231 ( 1.024 -0.091 0.389) 1.099 5.249 ( -1.516 1.024 -0.642) 1.939 5.249 ( 1.516 1.024 -0.642) 1.939 5.273 ( -0.138 -0.388 0.580) 0.711 5.273 ( 0.138 -0.388 0.580) 0.711 5.295 ( -0.583 0.400 0.408) 0.816 5.295 ( 0.583 0.400 0.408) 0.816 5.331 ( -0.452 0.300 0.043) 0.544 5.331 ( 0.452 0.300 0.043) 0.544 5.364 ( -2.840 -0.678 -1.201) 3.157 5.364 ( 2.840 -0.678 -1.201) 3.157 5.645 ( -0.313 -1.621 -0.797) 1.834 5.645 ( 0.313 -1.621 -0.797) 1.834 5.679 ( -0.472 -1.396 -1.948) 2.443 5.679 ( 0.472 -1.396 -1.948) 2.443 6.334 ( -1.413 1.177 1.069) 2.127 6.334 ( 1.413 1.177 1.069) 2.127 6.372 ( -0.297 -0.056 0.085) 0.314 6.372 ( 0.297 -0.056 0.085) 0.314 6.414 ( -1.644 -0.398 -0.356) 1.729 6.414 ( 1.644 -0.398 -0.356) 1.729 6.434 ( -0.270 -0.550 -0.625) 0.876 6.434 ( 0.270 -0.550 -0.625) 0.876 7.150 ( -0.161 1.199 1.178) 1.689 7.150 ( 0.161 1.199 1.178) 1.689 7.203 ( -2.999 -0.850 -0.832) 3.226 7.203 ( 2.999 -0.850 -0.832) 3.226 8.719 ( -0.227 0.620 0.765) 1.011 8.719 ( 0.227 0.620 0.765) 1.011 8.735 ( -1.008 0.336 0.167) 1.076 8.735 ( 1.008 0.336 0.167) 1.076 8.806 ( -0.720 -0.341 -0.279) 0.845 8.806 ( 0.720 -0.341 -0.279) 0.845 8.815 ( -0.164 -0.557 -0.606) 0.840 8.815 ( 0.164 -0.557 -0.606) 0.840 9.309 ( -0.156 -0.444 -0.180) 0.504 9.309 ( 0.156 -0.444 -0.180) 0.504 9.369 ( -0.592 -2.473 -2.790) 3.775 9.369 ( 0.592 -2.473 -2.790) 3.775 9.485 ( -0.707 2.758 2.764) 3.968 9.485 ( 0.707 2.758 2.764) 3.968 9.547 ( -3.504 1.032 1.073) 3.807 9.547 ( 3.504 1.032 1.073) 3.807 9.979 ( -0.117 -0.051 0.354) 0.376 9.979 ( 0.117 -0.051 0.354) 0.376 10.057 ( -0.845 -1.842 -2.735) 3.404 10.057 ( 0.845 -1.842 -2.735) 3.404 10.162 ( -2.481 1.446 2.280) 3.667 10.162 ( 2.481 1.446 2.280) 3.667 10.242 ( -3.147 -0.418 -0.756) 3.264 10.242 ( 3.147 -0.418 -0.756) 3.264 10.638 ( -0.075 0.418 0.531) 0.680 10.638 ( 0.075 0.418 0.531) 0.680 10.653 ( -0.662 0.506 0.328) 0.895 10.653 ( 0.662 0.506 0.328) 0.895 10.672 ( -0.238 0.295 0.300) 0.483 10.672 ( 0.238 0.295 0.300) 0.483 10.685 ( -0.514 -0.880 -0.773) 1.279 10.685 ( 0.514 -0.880 -0.773) 1.279 10.789 ( -0.469 1.152 0.985) 1.587 10.789 ( 0.469 1.152 0.985) 1.587 10.813 ( -1.047 -0.460 -0.403) 1.212 10.813 ( 1.047 -0.460 -0.403) 1.212 10.834 ( -0.164 -0.238 0.018) 0.290 10.834 ( 0.164 -0.238 0.018) 0.290 10.862 ( -0.156 -0.990 -1.176) 1.546 10.862 ( 0.156 -0.990 -1.176) 1.546 14.694 ( -0.001 0.018 0.018) 0.025 14.694 ( 0.001 0.018 0.018) 0.025 14.695 ( -0.042 -0.012 -0.011) 0.045 14.695 ( 0.042 -0.012 -0.011) 0.045 ======================= Grid point 39 (10/11) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( -0.807 -3.129 4.883) 5.855 0.888 ( 0.770 -3.127 4.883) 5.849 0.888 ( -0.770 3.127 4.883) 5.849 0.888 ( 0.807 3.129 4.883) 5.855 0.990 ( -1.090 -4.517 1.317) 4.829 0.990 ( 1.056 -4.515 1.317) 4.820 0.990 ( -1.056 4.515 1.317) 4.820 0.990 ( 1.090 4.517 1.317) 4.829 1.019 ( -3.343 -3.572 0.478) 4.916 1.019 ( 2.527 -3.401 0.478) 4.264 1.019 ( -2.527 3.401 0.478) 4.264 1.019 ( 3.343 3.572 0.478) 4.916 1.058 ( -4.373 -2.823 -0.279) 5.213 1.058 ( 3.083 -2.359 -0.279) 3.892 1.058 ( -3.083 2.359 -0.279) 3.892 1.058 ( 4.373 2.823 -0.279) 5.213 1.134 ( -1.084 -2.181 -1.266) 2.745 1.134 ( 1.083 -2.181 -1.266) 2.745 1.134 ( -1.083 2.181 -1.266) 2.745 1.134 ( 1.084 2.181 -1.266) 2.745 1.205 ( -1.474 -3.267 -2.630) 4.446 1.205 ( 0.811 -3.209 -2.630) 4.227 1.205 ( -0.811 3.209 -2.630) 4.227 1.205 ( 1.474 3.267 -2.630) 4.446 1.338 ( -0.936 -1.683 -1.901) 2.706 1.338 ( 0.246 -1.622 -1.901) 2.511 1.338 ( -0.246 1.622 -1.901) 2.511 1.338 ( 0.936 1.683 -1.901) 2.706 1.426 ( -0.430 -2.327 -0.905) 2.534 1.426 ( 0.333 -2.323 -0.905) 2.516 1.426 ( -0.333 2.323 -0.905) 2.516 1.426 ( 0.430 2.327 -0.905) 2.534 1.496 ( -1.501 -0.987 -0.289) 1.819 1.496 ( -1.086 -0.840 -0.289) 1.403 1.496 ( 1.086 0.840 -0.289) 1.403 1.496 ( 1.501 0.987 -0.289) 1.819 1.570 ( -3.397 -1.816 1.003) 3.981 1.570 ( -0.444 -0.679 1.003) 1.290 1.570 ( 0.444 0.679 1.003) 1.290 1.570 ( 3.397 1.816 1.003) 3.981 1.643 ( -1.831 -1.664 0.379) 2.503 1.643 ( 0.250 -1.395 0.379) 1.467 1.643 ( -0.250 1.395 0.379) 1.467 1.643 ( 1.831 1.664 0.379) 2.503 1.701 ( -0.445 -0.926 1.179) 1.564 1.701 ( -0.299 -0.912 1.179) 1.520 1.701 ( 0.299 0.912 1.179) 1.520 1.701 ( 0.445 0.926 1.179) 1.564 1.784 ( -2.156 -3.817 -1.322) 4.579 1.784 ( 1.166 -3.707 -1.322) 4.105 1.784 ( -1.166 3.707 -1.322) 4.105 1.784 ( 2.156 3.817 -1.322) 4.579 1.891 ( -3.480 -2.428 -0.677) 4.297 1.891 ( 1.471 -1.846 -0.677) 2.455 1.891 ( -1.471 1.846 -0.677) 2.455 1.891 ( 3.480 2.428 -0.677) 4.297 2.007 ( -3.430 -2.458 1.702) 4.551 2.007 ( 3.421 -2.455 1.702) 4.542 2.007 ( -3.421 2.455 1.702) 4.542 2.007 ( 3.430 2.458 1.702) 4.551 2.058 ( -1.177 -1.870 1.007) 2.428 2.058 ( 1.130 -1.863 1.007) 2.400 2.058 ( -1.130 1.863 1.007) 2.400 2.058 ( 1.177 1.870 1.007) 2.428 2.111 ( -2.213 -1.154 -3.330) 4.162 2.111 ( -0.045 -0.329 -3.330) 3.347 2.111 ( 0.045 0.329 -3.330) 3.347 2.111 ( 2.213 1.154 -3.330) 4.162 2.161 ( -1.904 -1.814 -0.666) 2.713 2.161 ( 0.981 -1.620 -0.666) 2.008 2.161 ( -0.981 1.620 -0.666) 2.008 2.161 ( 1.904 1.814 -0.666) 2.713 2.342 ( -0.885 -0.932 1.326) 1.847 2.342 ( -0.111 -0.822 1.326) 1.564 2.342 ( 0.111 0.822 1.326) 1.564 2.342 ( 0.885 0.932 1.326) 1.847 2.440 ( -0.777 -0.449 1.048) 1.380 2.440 ( 0.240 -0.254 1.048) 1.105 2.440 ( -0.240 0.254 1.048) 1.105 2.440 ( 0.777 0.449 1.048) 1.380 2.507 ( -0.822 -0.675 -0.283) 1.101 2.507 ( 0.243 -0.549 -0.283) 0.664 2.507 ( -0.243 0.549 -0.283) 0.664 2.507 ( 0.822 0.675 -0.283) 1.101 3.043 ( -8.810 -8.593 2.857) 12.634 3.043 ( 8.569 -8.532 2.857) 12.425 3.043 ( -8.569 8.532 2.857) 12.425 3.043 ( 8.810 8.593 2.857) 12.634 3.232 ( -0.571 -0.971 -1.367) 1.771 3.232 ( 0.486 -0.959 -1.367) 1.740 3.232 ( -0.486 0.959 -1.367) 1.740 3.232 ( 0.571 0.971 -1.367) 1.771 3.353 ( -1.943 -2.190 -1.811) 3.442 3.353 ( 1.539 -2.109 -1.811) 3.177 3.353 ( -1.539 2.109 -1.811) 3.177 3.353 ( 1.943 2.190 -1.811) 3.442 3.521 ( -0.298 -2.173 1.682) 2.764 3.521 ( 0.251 -2.171 1.682) 2.758 3.521 ( -0.251 2.171 1.682) 2.758 3.521 ( 0.298 2.173 1.682) 2.764 3.575 ( -1.703 -0.865 -1.648) 2.523 3.575 ( -0.098 -0.157 -1.648) 1.658 3.575 ( 0.098 0.157 -1.648) 1.658 3.575 ( 1.703 0.865 -1.648) 2.523 3.646 ( -1.460 -1.371 0.557) 2.079 3.646 ( 0.407 -1.178 0.557) 1.365 3.646 ( -0.407 1.178 0.557) 1.365 3.646 ( 1.460 1.371 0.557) 2.079 3.682 ( -1.772 -1.234 -1.323) 2.532 3.682 ( 1.758 -1.229 -1.323) 2.520 3.682 ( -1.758 1.229 -1.323) 2.520 3.682 ( 1.772 1.234 -1.323) 2.532 4.240 ( -4.278 -5.146 -0.576) 6.717 4.240 ( 3.839 -5.059 -0.576) 6.376 4.240 ( -3.839 5.059 -0.576) 6.376 4.240 ( 4.278 5.146 -0.576) 6.717 4.560 ( -1.136 -2.627 3.293) 4.363 4.560 ( -0.183 -2.567 3.293) 4.179 4.560 ( 0.183 2.567 3.293) 4.179 4.560 ( 1.136 2.627 3.293) 4.363 4.645 ( -0.121 -0.801 -0.120) 0.819 4.645 ( 0.068 -0.800 -0.120) 0.811 4.645 ( -0.068 0.800 -0.120) 0.811 4.645 ( 0.121 0.801 -0.120) 0.819 4.756 ( -3.356 -3.134 -0.280) 4.600 4.756 ( 2.430 -2.912 -0.280) 3.803 4.756 ( -2.430 2.912 -0.280) 3.803 4.756 ( 3.356 3.134 -0.280) 4.600 4.826 ( -3.146 -3.392 -1.121) 4.760 4.826 ( 2.739 -3.303 -1.121) 4.435 4.826 ( -2.739 3.303 -1.121) 4.435 4.826 ( 3.146 3.392 -1.121) 4.760 4.903 ( -0.833 -1.278 -2.228) 2.700 4.903 ( -0.268 -1.216 -2.228) 2.552 4.903 ( 0.268 1.216 -2.228) 2.552 4.903 ( 0.833 1.278 -2.228) 2.700 5.106 ( -0.570 -0.418 3.611) 3.679 5.106 ( -0.206 -0.322 3.611) 3.631 5.106 ( 0.206 0.322 3.611) 3.631 5.106 ( 0.570 0.418 3.611) 3.679 5.211 ( -1.579 -1.030 0.887) 2.083 5.211 ( 0.140 -0.665 0.887) 1.117 5.211 ( -0.140 0.665 0.887) 1.117 5.211 ( 1.579 1.030 0.887) 2.083 5.230 ( -0.854 -1.997 -0.162) 2.178 5.230 ( 0.843 -1.995 -0.162) 2.172 5.230 ( -0.843 1.995 -0.162) 2.172 5.230 ( 0.854 1.997 -0.162) 2.178 5.292 ( -0.834 -1.531 -0.999) 2.009 5.292 ( 0.428 -1.488 -0.999) 1.843 5.292 ( -0.428 1.488 -0.999) 1.843 5.292 ( 0.834 1.531 -0.999) 2.009 5.340 ( -1.019 -1.201 0.312) 1.606 5.340 ( 0.893 -1.176 0.312) 1.509 5.340 ( -0.893 1.176 0.312) 1.509 5.340 ( 1.019 1.201 0.312) 1.606 5.644 ( -0.764 -1.367 -1.759) 2.355 5.644 ( 0.339 -1.324 -1.759) 2.227 5.644 ( -0.339 1.324 -1.759) 2.227 5.644 ( 0.764 1.367 -1.759) 2.355 6.360 ( -1.167 -1.077 1.083) 1.922 6.360 ( 1.030 -1.042 1.083) 1.822 6.360 ( -1.030 1.042 1.083) 1.822 6.360 ( 1.167 1.077 1.083) 1.922 6.418 ( -0.711 -0.763 -0.982) 1.432 6.418 ( 0.492 -0.719 -0.982) 1.312 6.418 ( -0.492 0.719 -0.982) 1.312 6.418 ( 0.711 0.763 -0.982) 1.432 7.178 ( -1.433 -1.423 0.233) 2.033 7.178 ( 1.405 -1.416 0.233) 2.008 7.178 ( -1.405 1.416 0.233) 2.008 7.178 ( 1.433 1.423 0.233) 2.033 8.733 ( -0.428 -0.541 0.613) 0.923 8.733 ( 0.389 -0.534 0.613) 0.901 8.733 ( -0.389 0.534 0.613) 0.901 8.733 ( 0.428 0.541 0.613) 0.923 8.805 ( -0.275 -0.317 -0.522) 0.670 8.805 ( 0.269 -0.316 -0.522) 0.666 8.805 ( -0.269 0.316 -0.522) 0.666 8.805 ( 0.275 0.317 -0.522) 0.670 9.321 ( -0.836 -1.546 -1.985) 2.651 9.321 ( -0.384 -1.501 -1.985) 2.518 9.321 ( 0.384 1.501 -1.985) 2.518 9.321 ( 0.836 1.546 -1.985) 2.651 9.539 ( -1.820 -1.825 3.000) 3.955 9.539 ( 1.613 -1.775 3.000) 3.841 9.539 ( -1.613 1.775 3.000) 3.841 9.539 ( 1.820 1.825 3.000) 3.955 10.004 ( -1.241 -2.214 -2.075) 3.278 10.004 ( -0.325 -2.132 -2.075) 2.993 10.004 ( 0.325 2.132 -2.075) 2.993 10.004 ( 1.241 2.214 -2.075) 3.278 10.209 ( -2.166 -2.443 1.208) 3.481 10.209 ( 1.970 -2.401 1.208) 3.332 10.209 ( -1.970 2.401 1.208) 3.332 10.209 ( 2.166 2.443 1.208) 3.481 10.651 ( -0.528 -0.674 -0.082) 0.860 10.651 ( 0.462 -0.661 -0.082) 0.811 10.651 ( -0.462 0.661 -0.082) 0.811 10.651 ( 0.528 0.674 -0.082) 0.860 10.678 ( -0.239 -0.348 0.156) 0.450 10.678 ( 0.238 -0.348 0.156) 0.449 10.678 ( -0.238 0.348 0.156) 0.449 10.678 ( 0.239 0.348 0.156) 0.450 10.804 ( -0.651 -0.677 -0.088) 0.944 10.804 ( 0.586 -0.662 -0.088) 0.889 10.804 ( -0.586 0.662 -0.088) 0.889 10.804 ( 0.651 0.677 -0.088) 0.944 10.840 ( -0.644 -0.994 -0.298) 1.221 10.840 ( 0.345 -0.956 -0.298) 1.059 10.840 ( -0.345 0.956 -0.298) 1.059 10.840 ( 0.644 0.994 -0.298) 1.221 14.694 ( -0.021 -0.021 0.003) 0.030 14.694 ( 0.021 -0.021 0.003) 0.030 14.694 ( -0.021 0.021 0.003) 0.030 14.694 ( 0.021 0.021 0.003) 0.030 ======================= Grid point 78 (11/11) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( -0.000 -0.000 -0.000) 0.000 0.986 ( -0.000 -0.000 -0.000) 0.000 0.986 ( 0.000 0.000 0.000) 0.000 0.986 ( 0.000 0.000 0.000) 0.000 0.999 ( 0.000 0.000 0.000) 0.000 0.999 ( 0.000 0.000 0.000) 0.000 0.999 ( 0.000 0.000 0.000) 0.000 0.999 ( 0.000 0.000 0.000) 0.000 1.007 ( 0.000 0.000 0.000) 0.000 1.007 ( 0.000 0.000 0.000) 0.000 1.007 ( 0.000 0.000 0.000) 0.000 1.007 ( 0.000 0.000 0.000) 0.000 1.044 ( 0.000 0.000 0.000) 0.000 1.044 ( 0.000 0.000 0.000) 0.000 1.044 ( 0.000 0.000 0.000) 0.000 1.044 ( 0.000 0.000 0.000) 0.000 1.108 ( 0.000 0.000 0.000) 0.000 1.108 ( 0.000 0.000 0.000) 0.000 1.108 ( 0.000 0.000 0.000) 0.000 1.108 ( 0.000 0.000 0.000) 0.000 1.180 ( 0.000 0.000 0.000) 0.000 1.180 ( 0.000 0.000 0.000) 0.000 1.180 ( 0.000 0.000 0.000) 0.000 1.180 ( 0.000 0.000 0.000) 0.000 1.315 ( 0.000 0.000 0.000) 0.000 1.315 ( 0.000 0.000 0.000) 0.000 1.315 ( 0.000 0.000 0.000) 0.000 1.315 ( 0.000 0.000 0.000) 0.000 1.403 ( 0.000 0.000 0.000) 0.000 1.403 ( 0.000 0.000 0.000) 0.000 1.403 ( 0.000 0.000 0.000) 0.000 1.403 ( 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 1.495 ( 0.000 0.000 0.000) 0.000 1.495 ( 0.000 0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.674 ( -0.000 -0.000 -0.000) 0.000 1.674 ( 0.000 0.000 0.000) 0.000 1.674 ( 0.000 0.000 0.000) 0.000 1.674 ( 0.000 0.000 0.000) 0.000 1.677 ( -0.000 -0.000 -0.000) 0.000 1.677 ( -0.000 -0.000 -0.000) 0.000 1.677 ( -0.000 -0.000 -0.000) 0.000 1.677 ( 0.000 0.000 0.000) 0.000 1.759 ( 0.000 0.000 0.000) 0.000 1.759 ( 0.000 0.000 0.000) 0.000 1.759 ( 0.000 0.000 0.000) 0.000 1.759 ( 0.000 0.000 0.000) 0.000 1.909 ( 0.000 0.000 0.000) 0.000 1.909 ( 0.000 0.000 0.000) 0.000 1.909 ( 0.000 0.000 0.000) 0.000 1.909 ( 0.000 0.000 0.000) 0.000 2.013 ( -0.000 -0.000 -0.000) 0.000 2.013 ( 0.000 0.000 0.000) 0.000 2.013 ( 0.000 0.000 0.000) 0.000 2.013 ( 0.000 0.000 0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.080 ( 0.000 0.000 0.000) 0.000 2.080 ( 0.000 0.000 0.000) 0.000 2.080 ( 0.000 0.000 0.000) 0.000 2.080 ( 0.000 0.000 0.000) 0.000 2.130 ( 0.000 0.000 0.000) 0.000 2.130 ( 0.000 0.000 0.000) 0.000 2.130 ( 0.000 0.000 0.000) 0.000 2.130 ( 0.000 0.000 0.000) 0.000 2.365 ( 0.000 0.000 0.000) 0.000 2.365 ( 0.000 0.000 0.000) 0.000 2.365 ( 0.000 0.000 0.000) 0.000 2.365 ( 0.000 0.000 0.000) 0.000 2.452 ( 0.000 0.000 0.000) 0.000 2.452 ( 0.000 0.000 0.000) 0.000 2.452 ( 0.000 0.000 0.000) 0.000 2.452 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 3.088 ( 0.000 0.000 0.000) 0.000 3.088 ( 0.000 0.000 0.000) 0.000 3.088 ( 0.000 0.000 0.000) 0.000 3.088 ( 0.000 0.000 0.000) 0.000 3.209 ( -0.000 -0.000 -0.000) 0.000 3.209 ( 0.000 0.000 0.000) 0.000 3.209 ( 0.000 0.000 0.000) 0.000 3.209 ( 0.000 0.000 0.000) 0.000 3.328 ( 0.000 0.000 0.000) 0.000 3.328 ( 0.000 0.000 0.000) 0.000 3.328 ( 0.000 0.000 0.000) 0.000 3.328 ( 0.000 0.000 0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.637 ( 0.000 0.000 0.000) 0.000 3.637 ( 0.000 0.000 0.000) 0.000 3.637 ( 0.000 0.000 0.000) 0.000 3.637 ( 0.000 0.000 0.000) 0.000 3.670 ( 0.000 0.000 0.000) 0.000 3.670 ( 0.000 0.000 0.000) 0.000 3.670 ( 0.000 0.000 0.000) 0.000 3.670 ( 0.000 0.000 0.000) 0.000 4.234 ( 0.000 0.000 0.000) 0.000 4.234 ( 0.000 0.000 0.000) 0.000 4.234 ( 0.000 0.000 0.000) 0.000 4.234 ( 0.000 0.000 0.000) 0.000 4.626 ( -0.000 -0.000 -0.000) 0.000 4.626 ( -0.000 -0.000 -0.000) 0.000 4.626 ( 0.000 0.000 0.000) 0.000 4.626 ( 0.000 0.000 0.000) 0.000 4.644 ( 0.000 0.000 0.000) 0.000 4.644 ( 0.000 0.000 0.000) 0.000 4.644 ( 0.000 0.000 0.000) 0.000 4.644 ( 0.000 0.000 0.000) 0.000 4.706 ( 0.000 0.000 0.000) 0.000 4.706 ( 0.000 0.000 0.000) 0.000 4.706 ( 0.000 0.000 0.000) 0.000 4.706 ( 0.000 0.000 0.000) 0.000 4.851 ( -0.000 -0.000 -0.000) 0.000 4.851 ( -0.000 -0.000 -0.000) 0.000 4.851 ( 0.000 0.000 0.000) 0.000 4.851 ( 0.000 0.000 0.000) 0.000 4.859 ( 0.000 0.000 0.000) 0.000 4.859 ( 0.000 0.000 0.000) 0.000 4.859 ( 0.000 0.000 0.000) 0.000 4.859 ( 0.000 0.000 0.000) 0.000 5.158 ( 0.000 0.000 0.000) 0.000 5.158 ( 0.000 0.000 0.000) 0.000 5.158 ( 0.000 0.000 0.000) 0.000 5.158 ( 0.000 0.000 0.000) 0.000 5.226 ( 0.000 0.000 0.000) 0.000 5.226 ( 0.000 0.000 0.000) 0.000 5.226 ( 0.000 0.000 0.000) 0.000 5.226 ( 0.000 0.000 0.000) 0.000 5.231 ( 0.000 0.000 0.000) 0.000 5.231 ( 0.000 0.000 0.000) 0.000 5.231 ( 0.000 0.000 0.000) 0.000 5.231 ( 0.000 0.000 0.000) 0.000 5.259 ( 0.000 0.000 0.000) 0.000 5.259 ( 0.000 0.000 0.000) 0.000 5.259 ( 0.000 0.000 0.000) 0.000 5.259 ( 0.000 0.000 0.000) 0.000 5.351 ( 0.000 0.000 0.000) 0.000 5.351 ( 0.000 0.000 0.000) 0.000 5.351 ( 0.000 0.000 0.000) 0.000 5.351 ( 0.000 0.000 0.000) 0.000 5.621 ( 0.000 0.000 0.000) 0.000 5.621 ( 0.000 0.000 0.000) 0.000 5.621 ( 0.000 0.000 0.000) 0.000 5.621 ( 0.000 0.000 0.000) 0.000 6.383 ( 0.000 0.000 0.000) 0.000 6.383 ( 0.000 0.000 0.000) 0.000 6.383 ( 0.000 0.000 0.000) 0.000 6.383 ( 0.000 0.000 0.000) 0.000 6.397 ( -0.000 -0.000 -0.000) 0.000 6.397 ( 0.000 0.000 0.000) 0.000 6.397 ( 0.000 0.000 0.000) 0.000 6.397 ( 0.000 0.000 0.000) 0.000 7.182 ( 0.000 0.000 0.000) 0.000 7.182 ( 0.000 0.000 0.000) 0.000 7.182 ( 0.000 0.000 0.000) 0.000 7.182 ( 0.000 0.000 0.000) 0.000 8.742 ( 0.000 0.000 0.000) 0.000 8.742 ( 0.000 0.000 0.000) 0.000 8.742 ( 0.000 0.000 0.000) 0.000 8.742 ( 0.000 0.000 0.000) 0.000 8.797 ( -0.000 -0.000 -0.000) 0.000 8.797 ( 0.000 0.000 0.000) 0.000 8.797 ( 0.000 0.000 0.000) 0.000 8.797 ( 0.000 0.000 0.000) 0.000 9.299 ( 0.000 0.000 0.000) 0.000 9.299 ( 0.000 0.000 0.000) 0.000 9.299 ( 0.000 0.000 0.000) 0.000 9.299 ( 0.000 0.000 0.000) 0.000 9.577 ( 0.000 0.000 0.000) 0.000 9.577 ( 0.000 0.000 0.000) 0.000 9.577 ( 0.000 0.000 0.000) 0.000 9.577 ( 0.000 0.000 0.000) 0.000 9.978 ( 0.000 0.000 0.000) 0.000 9.978 ( 0.000 0.000 0.000) 0.000 9.978 ( 0.000 0.000 0.000) 0.000 9.978 ( 0.000 0.000 0.000) 0.000 10.223 ( 0.000 0.000 0.000) 0.000 10.223 ( 0.000 0.000 0.000) 0.000 10.223 ( 0.000 0.000 0.000) 0.000 10.223 ( 0.000 0.000 0.000) 0.000 10.651 ( 0.000 0.000 0.000) 0.000 10.651 ( 0.000 0.000 0.000) 0.000 10.651 ( 0.000 0.000 0.000) 0.000 10.651 ( 0.000 0.000 0.000) 0.000 10.681 ( 0.000 0.000 0.000) 0.000 10.681 ( 0.000 0.000 0.000) 0.000 10.681 ( 0.000 0.000 0.000) 0.000 10.681 ( 0.000 0.000 0.000) 0.000 10.799 ( 0.000 0.000 0.000) 0.000 10.799 ( 0.000 0.000 0.000) 0.000 10.799 ( 0.000 0.000 0.000) 0.000 10.799 ( 0.000 0.000 0.000) 0.000 10.838 ( 0.000 0.000 0.000) 0.000 10.838 ( 0.000 0.000 0.000) 0.000 10.838 ( 0.000 0.000 0.000) 0.000 10.838 ( 0.000 0.000 0.000) 0.000 14.694 ( 0.000 0.000 0.000) 0.000 14.694 ( 0.000 0.000 0.000) 0.000 14.694 ( 0.000 0.000 0.000) 0.000 14.694 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 89.982 89.982 89.982 0.000 0.000 0.000 3/13824 20.0 20.006 20.006 20.006 0.000 0.000 0.000 3/13824 30.0 9.865 9.865 9.865 0.000 0.000 0.000 3/13824 40.0 6.241 6.241 6.241 0.000 0.000 0.000 3/13824 50.0 4.453 4.453 4.453 0.000 0.000 0.000 3/13824 60.0 3.421 3.421 3.421 0.000 0.000 0.000 3/13824 70.0 2.765 2.765 2.765 0.000 0.000 0.000 3/13824 80.0 2.317 2.317 2.317 0.000 0.000 0.000 3/13824 90.0 1.994 1.994 1.994 0.000 0.000 0.000 3/13824 100.0 1.751 1.751 1.751 0.000 0.000 0.000 3/13824 110.0 1.561 1.561 1.561 0.000 0.000 0.000 3/13824 120.0 1.410 1.410 1.410 0.000 0.000 0.000 3/13824 130.0 1.286 1.286 1.286 0.000 0.000 0.000 3/13824 140.0 1.183 1.183 1.183 0.000 0.000 0.000 3/13824 150.0 1.095 1.095 1.095 0.000 0.000 0.000 3/13824 160.0 1.020 1.020 1.020 0.000 0.000 0.000 3/13824 170.0 0.955 0.955 0.955 0.000 0.000 0.000 3/13824 180.0 0.898 0.898 0.898 0.000 0.000 0.000 3/13824 190.0 0.847 0.847 0.847 0.000 0.000 0.000 3/13824 200.0 0.802 0.802 0.802 0.000 0.000 0.000 3/13824 210.0 0.762 0.762 0.762 0.000 0.000 0.000 3/13824 220.0 0.726 0.726 0.726 0.000 0.000 0.000 3/13824 230.0 0.693 0.693 0.693 0.000 0.000 0.000 3/13824 240.0 0.663 0.663 0.663 0.000 0.000 0.000 3/13824 250.0 0.635 0.635 0.635 0.000 0.000 0.000 3/13824 260.0 0.610 0.610 0.610 0.000 0.000 0.000 3/13824 270.0 0.586 0.586 0.586 0.000 0.000 0.000 3/13824 280.0 0.565 0.565 0.565 0.000 0.000 0.000 3/13824 290.0 0.545 0.545 0.545 0.000 0.000 0.000 3/13824 300.0 0.526 0.526 0.526 0.000 0.000 0.000 3/13824 310.0 0.509 0.509 0.509 0.000 0.000 0.000 3/13824 320.0 0.492 0.492 0.492 0.000 0.000 0.000 3/13824 330.0 0.477 0.477 0.477 0.000 0.000 0.000 3/13824 340.0 0.463 0.463 0.463 0.000 0.000 0.000 3/13824 350.0 0.449 0.449 0.449 0.000 0.000 0.000 3/13824 360.0 0.437 0.437 0.437 0.000 0.000 0.000 3/13824 370.0 0.425 0.425 0.425 0.000 0.000 0.000 3/13824 380.0 0.413 0.413 0.413 0.000 0.000 0.000 3/13824 390.0 0.403 0.403 0.403 0.000 0.000 0.000 3/13824 400.0 0.392 0.392 0.392 0.000 0.000 0.000 3/13824 410.0 0.383 0.383 0.383 0.000 0.000 0.000 3/13824 420.0 0.373 0.373 0.373 0.000 0.000 0.000 3/13824 430.0 0.365 0.365 0.365 0.000 0.000 0.000 3/13824 440.0 0.356 0.356 0.356 0.000 0.000 0.000 3/13824 450.0 0.348 0.348 0.348 0.000 0.000 0.000 3/13824 460.0 0.341 0.341 0.341 0.000 0.000 0.000 3/13824 470.0 0.333 0.333 0.333 0.000 0.000 0.000 3/13824 480.0 0.326 0.326 0.326 0.000 0.000 0.000 3/13824 490.0 0.320 0.320 0.320 0.000 0.000 0.000 3/13824 500.0 0.313 0.313 0.313 0.000 0.000 0.000 3/13824 510.0 0.307 0.307 0.307 0.000 0.000 0.000 3/13824 520.0 0.301 0.301 0.301 0.000 0.000 0.000 3/13824 530.0 0.295 0.295 0.295 0.000 0.000 0.000 3/13824 540.0 0.290 0.290 0.290 0.000 0.000 0.000 3/13824 550.0 0.284 0.284 0.284 0.000 0.000 0.000 3/13824 560.0 0.279 0.279 0.279 0.000 0.000 0.000 3/13824 570.0 0.274 0.274 0.274 0.000 0.000 0.000 3/13824 580.0 0.270 0.270 0.270 0.000 0.000 0.000 3/13824 590.0 0.265 0.265 0.265 0.000 0.000 0.000 3/13824 600.0 0.261 0.261 0.261 0.000 0.000 0.000 3/13824 610.0 0.256 0.256 0.256 0.000 0.000 0.000 3/13824 620.0 0.252 0.252 0.252 0.000 0.000 0.000 3/13824 630.0 0.248 0.248 0.248 0.000 0.000 0.000 3/13824 640.0 0.244 0.244 0.244 0.000 0.000 0.000 3/13824 650.0 0.240 0.240 0.240 0.000 0.000 0.000 3/13824 660.0 0.237 0.237 0.237 0.000 0.000 0.000 3/13824 670.0 0.233 0.233 0.233 0.000 0.000 0.000 3/13824 680.0 0.230 0.230 0.230 0.000 0.000 0.000 3/13824 690.0 0.226 0.226 0.226 0.000 0.000 0.000 3/13824 700.0 0.223 0.223 0.223 0.000 0.000 0.000 3/13824 710.0 0.220 0.220 0.220 0.000 0.000 0.000 3/13824 720.0 0.217 0.217 0.217 0.000 0.000 0.000 3/13824 730.0 0.214 0.214 0.214 0.000 0.000 0.000 3/13824 740.0 0.211 0.211 0.211 0.000 0.000 0.000 3/13824 750.0 0.208 0.208 0.208 0.000 0.000 0.000 3/13824 760.0 0.206 0.206 0.206 0.000 0.000 0.000 3/13824 770.0 0.203 0.203 0.203 0.000 0.000 0.000 3/13824 780.0 0.200 0.200 0.200 0.000 0.000 0.000 3/13824 790.0 0.198 0.198 0.198 0.000 0.000 0.000 3/13824 800.0 0.195 0.195 0.195 0.000 0.000 0.000 3/13824 810.0 0.193 0.193 0.193 0.000 0.000 0.000 3/13824 820.0 0.190 0.190 0.190 0.000 0.000 0.000 3/13824 830.0 0.188 0.188 0.188 0.000 0.000 0.000 3/13824 840.0 0.186 0.186 0.186 0.000 0.000 0.000 3/13824 850.0 0.184 0.184 0.184 0.000 0.000 0.000 3/13824 860.0 0.182 0.182 0.182 0.000 0.000 0.000 3/13824 870.0 0.179 0.179 0.179 0.000 0.000 0.000 3/13824 880.0 0.177 0.177 0.177 0.000 0.000 0.000 3/13824 890.0 0.175 0.175 0.175 0.000 0.000 0.000 3/13824 900.0 0.173 0.173 0.173 0.000 0.000 0.000 3/13824 910.0 0.172 0.172 0.172 0.000 0.000 0.000 3/13824 920.0 0.170 0.170 0.170 0.000 0.000 0.000 3/13824 930.0 0.168 0.168 0.168 0.000 0.000 0.000 3/13824 940.0 0.166 0.166 0.166 0.000 0.000 0.000 3/13824 950.0 0.164 0.164 0.164 0.000 0.000 0.000 3/13824 960.0 0.163 0.163 0.163 0.000 0.000 0.000 3/13824 970.0 0.161 0.161 0.161 0.000 0.000 0.000 3/13824 980.0 0.159 0.159 0.159 0.000 0.000 0.000 3/13824 990.0 0.158 0.158 0.158 0.000 0.000 0.000 3/13824 1000.0 0.156 0.156 0.156 0.000 0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:23:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|