----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:54:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 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 12.418695120000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.418695120000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.418695120000001 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 4 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 *5 Si 0.19879039080381 0.56727536235190 0.94732444381681 28.085 6 Si 0.94732444381681 0.19879039080381 0.56727536235190 28.085 7 Si 0.80120960919619 0.06727536235190 0.55267555618319 28.085 8 Si 0.30120960919619 0.43272463764810 0.44732444381681 28.085 9 Si 0.55267555618319 0.80120960919619 0.06727536235190 28.085 10 Si 0.43272463764810 0.44732444381681 0.30120960919619 28.085 11 Si 0.06727536235190 0.55267555618319 0.80120960919619 28.085 12 Si 0.56727536235190 0.94732444381681 0.19879039080381 28.085 13 Si 0.06727536235190 0.94732444381681 0.30120960919619 28.085 14 Si 0.30120960919619 0.06727536235190 0.94732444381681 28.085 15 Si 0.94732444381681 0.30120960919619 0.06727536235190 28.085 16 Si 0.55267555618319 0.69879039080381 0.56727536235190 28.085 17 Si 0.80120960919619 0.43272463764810 0.05267555618319 28.085 18 Si 0.44732444381681 0.30120960919619 0.43272463764810 28.085 19 Si 0.19879039080381 0.93272463764810 0.44732444381681 28.085 20 Si 0.69879039080381 0.56727536235190 0.55267555618319 28.085 21 Si 0.44732444381681 0.19879039080381 0.93272463764810 28.085 22 Si 0.56727536235190 0.55267555618319 0.69879039080381 28.085 23 Si 0.93272463764810 0.44732444381681 0.19879039080381 28.085 24 Si 0.43272463764810 0.05267555618319 0.80120960919619 28.085 *25 Si 0.30381145502853 0.30381145502853 0.30381145502853 28.085 26 Si 0.19618854497147 0.69618854497147 0.80381145502853 28.085 27 Si 0.80381145502853 0.19618854497147 0.69618854497147 28.085 28 Si 0.69618854497147 0.80381145502853 0.19618854497147 28.085 29 Si 0.69618854497147 0.69618854497147 0.69618854497147 28.085 30 Si 0.80381145502853 0.30381145502853 0.19618854497147 28.085 31 Si 0.19618854497147 0.80381145502853 0.30381145502853 28.085 32 Si 0.30381145502853 0.19618854497147 0.80381145502853 28.085 33 Si 0.05267555618319 0.69879039080381 0.93272463764810 28.085 34 Si 0.69879039080381 0.93272463764810 0.05267555618319 28.085 35 Si 0.05267555618319 0.80120960919619 0.43272463764810 28.085 36 Si 0.93272463764810 0.05267555618319 0.69879039080381 28.085 *37 K 0.27392929433947 0.81049844128758 0.04357050257016 39.098 38 K 0.04357050257016 0.27392929433947 0.81049844128758 39.098 39 K 0.72607070566053 0.31049844128758 0.45642949742984 39.098 40 K 0.22607070566053 0.18950155871242 0.54357050257016 39.098 41 K 0.45642949742984 0.72607070566053 0.31049844128758 39.098 42 K 0.18950155871242 0.54357050257016 0.22607070566053 39.098 43 K 0.31049844128758 0.45642949742984 0.72607070566053 39.098 44 K 0.81049844128758 0.04357050257016 0.27392929433947 39.098 45 K 0.31049844128758 0.04357050257016 0.22607070566053 39.098 46 K 0.22607070566053 0.31049844128758 0.04357050257016 39.098 47 K 0.04357050257016 0.22607070566053 0.31049844128758 39.098 48 K 0.45642949742984 0.77392929433947 0.81049844128758 39.098 49 K 0.54357050257016 0.22607070566053 0.18950155871242 39.098 50 K 0.95642949742984 0.72607070566053 0.18950155871242 39.098 51 K 0.27392929433947 0.68950155871242 0.54357050257016 39.098 52 K 0.77392929433947 0.81049844128758 0.45642949742984 39.098 53 K 0.54357050257016 0.27392929433947 0.68950155871242 39.098 54 K 0.81049844128758 0.45642949742984 0.77392929433947 39.098 55 K 0.68950155871242 0.54357050257016 0.27392929433947 39.098 56 K 0.18950155871242 0.95642949742984 0.72607070566053 39.098 *57 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 58 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 59 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 60 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 61 K 0.95642949742984 0.77392929433947 0.68950155871242 39.098 62 K 0.77392929433947 0.68950155871242 0.95642949742984 39.098 63 K 0.68950155871242 0.95642949742984 0.77392929433947 39.098 64 K 0.72607070566053 0.18950155871242 0.95642949742984 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.418695120000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.418695120000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.418695120000001 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 2 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 3 4 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 4 *5 Si 0.19879039080381 0.56727536235190 0.94732444381681 28.085 > 5 6 Si 0.94732444381681 0.19879039080381 0.56727536235190 28.085 > 6 7 Si 0.80120960919619 0.06727536235190 0.55267555618319 28.085 > 7 8 Si 0.30120960919619 0.43272463764810 0.44732444381681 28.085 > 8 9 Si 0.55267555618319 0.80120960919619 0.06727536235190 28.085 > 9 10 Si 0.43272463764810 0.44732444381681 0.30120960919619 28.085 > 10 11 Si 0.06727536235190 0.55267555618319 0.80120960919619 28.085 > 11 12 Si 0.56727536235190 0.94732444381681 0.19879039080381 28.085 > 12 13 Si 0.06727536235190 0.94732444381681 0.30120960919619 28.085 > 13 14 Si 0.30120960919619 0.06727536235190 0.94732444381681 28.085 > 14 15 Si 0.94732444381681 0.30120960919619 0.06727536235190 28.085 > 15 16 Si 0.55267555618319 0.69879039080381 0.56727536235190 28.085 > 16 17 Si 0.80120960919619 0.43272463764810 0.05267555618319 28.085 > 17 18 Si 0.44732444381681 0.30120960919619 0.43272463764810 28.085 > 18 19 Si 0.19879039080381 0.93272463764810 0.44732444381681 28.085 > 19 20 Si 0.69879039080381 0.56727536235190 0.55267555618319 28.085 > 20 21 Si 0.44732444381681 0.19879039080381 0.93272463764810 28.085 > 21 22 Si 0.56727536235190 0.55267555618319 0.69879039080381 28.085 > 22 23 Si 0.93272463764810 0.44732444381681 0.19879039080381 28.085 > 23 24 Si 0.43272463764810 0.05267555618319 0.80120960919619 28.085 > 24 *25 Si 0.30381145502853 0.30381145502853 0.30381145502853 28.085 > 25 26 Si 0.19618854497147 0.69618854497147 0.80381145502853 28.085 > 26 27 Si 0.80381145502853 0.19618854497147 0.69618854497147 28.085 > 27 28 Si 0.69618854497147 0.80381145502853 0.19618854497147 28.085 > 28 29 Si 0.69618854497147 0.69618854497147 0.69618854497147 28.085 > 29 30 Si 0.80381145502853 0.30381145502853 0.19618854497147 28.085 > 30 31 Si 0.19618854497147 0.80381145502853 0.30381145502853 28.085 > 31 32 Si 0.30381145502853 0.19618854497147 0.80381145502853 28.085 > 32 33 Si 0.05267555618319 0.69879039080381 0.93272463764810 28.085 > 33 34 Si 0.69879039080381 0.93272463764810 0.05267555618319 28.085 > 34 35 Si 0.05267555618319 0.80120960919619 0.43272463764810 28.085 > 35 36 Si 0.93272463764810 0.05267555618319 0.69879039080381 28.085 > 36 *37 K 0.27392929433947 0.81049844128758 0.04357050257016 39.098 > 37 38 K 0.04357050257016 0.27392929433947 0.81049844128758 39.098 > 38 39 K 0.72607070566053 0.31049844128758 0.45642949742984 39.098 > 39 40 K 0.22607070566053 0.18950155871242 0.54357050257016 39.098 > 40 41 K 0.45642949742984 0.72607070566053 0.31049844128758 39.098 > 41 42 K 0.18950155871242 0.54357050257016 0.22607070566053 39.098 > 42 43 K 0.31049844128758 0.45642949742984 0.72607070566053 39.098 > 43 44 K 0.81049844128758 0.04357050257016 0.27392929433947 39.098 > 44 45 K 0.31049844128758 0.04357050257016 0.22607070566053 39.098 > 45 46 K 0.22607070566053 0.31049844128758 0.04357050257016 39.098 > 46 47 K 0.04357050257016 0.22607070566053 0.31049844128758 39.098 > 47 48 K 0.45642949742984 0.77392929433947 0.81049844128758 39.098 > 48 49 K 0.54357050257016 0.22607070566053 0.18950155871242 39.098 > 49 50 K 0.95642949742984 0.72607070566053 0.18950155871242 39.098 > 50 51 K 0.27392929433947 0.68950155871242 0.54357050257016 39.098 > 51 52 K 0.77392929433947 0.81049844128758 0.45642949742984 39.098 > 52 53 K 0.54357050257016 0.27392929433947 0.68950155871242 39.098 > 53 54 K 0.81049844128758 0.45642949742984 0.77392929433947 39.098 > 54 55 K 0.68950155871242 0.54357050257016 0.27392929433947 39.098 > 55 56 K 0.18950155871242 0.95642949742984 0.72607070566053 39.098 > 56 *57 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 57 58 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 58 59 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 59 60 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 60 61 K 0.95642949742984 0.77392929433947 0.68950155871242 39.098 > 61 62 K 0.77392929433947 0.68950155871242 0.95642949742984 39.098 > 62 63 K 0.68950155871242 0.95642949742984 0.77392929433947 39.098 > 63 64 K 0.72607070566053 0.18950155871242 0.95642949742984 39.098 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.418695120000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.418695120000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.418695120000001 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 2 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 3 4 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 4 *5 Si 0.19879039080381 0.56727536235190 0.94732444381681 28.085 > 5 6 Si 0.94732444381681 0.19879039080381 0.56727536235190 28.085 > 6 7 Si 0.80120960919619 0.06727536235190 0.55267555618319 28.085 > 7 8 Si 0.30120960919619 0.43272463764810 0.44732444381681 28.085 > 8 9 Si 0.55267555618319 0.80120960919619 0.06727536235190 28.085 > 9 10 Si 0.43272463764810 0.44732444381681 0.30120960919619 28.085 > 10 11 Si 0.06727536235190 0.55267555618319 0.80120960919619 28.085 > 11 12 Si 0.56727536235190 0.94732444381681 0.19879039080381 28.085 > 12 13 Si 0.06727536235190 0.94732444381681 0.30120960919619 28.085 > 13 14 Si 0.30120960919619 0.06727536235190 0.94732444381681 28.085 > 14 15 Si 0.94732444381681 0.30120960919619 0.06727536235190 28.085 > 15 16 Si 0.55267555618319 0.69879039080381 0.56727536235190 28.085 > 16 17 Si 0.80120960919619 0.43272463764810 0.05267555618319 28.085 > 17 18 Si 0.44732444381681 0.30120960919619 0.43272463764810 28.085 > 18 19 Si 0.19879039080381 0.93272463764810 0.44732444381681 28.085 > 19 20 Si 0.69879039080381 0.56727536235190 0.55267555618319 28.085 > 20 21 Si 0.44732444381681 0.19879039080381 0.93272463764810 28.085 > 21 22 Si 0.56727536235190 0.55267555618319 0.69879039080381 28.085 > 22 23 Si 0.93272463764810 0.44732444381681 0.19879039080381 28.085 > 23 24 Si 0.43272463764810 0.05267555618319 0.80120960919619 28.085 > 24 *25 Si 0.30381145502853 0.30381145502853 0.30381145502853 28.085 > 25 26 Si 0.19618854497147 0.69618854497147 0.80381145502853 28.085 > 26 27 Si 0.80381145502853 0.19618854497147 0.69618854497147 28.085 > 27 28 Si 0.69618854497147 0.80381145502853 0.19618854497147 28.085 > 28 29 Si 0.69618854497147 0.69618854497147 0.69618854497147 28.085 > 29 30 Si 0.80381145502853 0.30381145502853 0.19618854497147 28.085 > 30 31 Si 0.19618854497147 0.80381145502853 0.30381145502853 28.085 > 31 32 Si 0.30381145502853 0.19618854497147 0.80381145502853 28.085 > 32 33 Si 0.05267555618319 0.69879039080381 0.93272463764810 28.085 > 33 34 Si 0.69879039080381 0.93272463764810 0.05267555618319 28.085 > 34 35 Si 0.05267555618319 0.80120960919619 0.43272463764810 28.085 > 35 36 Si 0.93272463764810 0.05267555618319 0.69879039080381 28.085 > 36 *37 K 0.27392929433947 0.81049844128758 0.04357050257016 39.098 > 37 38 K 0.04357050257016 0.27392929433947 0.81049844128758 39.098 > 38 39 K 0.72607070566053 0.31049844128758 0.45642949742984 39.098 > 39 40 K 0.22607070566053 0.18950155871242 0.54357050257016 39.098 > 40 41 K 0.45642949742984 0.72607070566053 0.31049844128758 39.098 > 41 42 K 0.18950155871242 0.54357050257016 0.22607070566053 39.098 > 42 43 K 0.31049844128758 0.45642949742984 0.72607070566053 39.098 > 43 44 K 0.81049844128758 0.04357050257016 0.27392929433947 39.098 > 44 45 K 0.31049844128758 0.04357050257016 0.22607070566053 39.098 > 45 46 K 0.22607070566053 0.31049844128758 0.04357050257016 39.098 > 46 47 K 0.04357050257016 0.22607070566053 0.31049844128758 39.098 > 47 48 K 0.45642949742984 0.77392929433947 0.81049844128758 39.098 > 48 49 K 0.54357050257016 0.22607070566053 0.18950155871242 39.098 > 49 50 K 0.95642949742984 0.72607070566053 0.18950155871242 39.098 > 50 51 K 0.27392929433947 0.68950155871242 0.54357050257016 39.098 > 51 52 K 0.77392929433947 0.81049844128758 0.45642949742984 39.098 > 52 53 K 0.54357050257016 0.27392929433947 0.68950155871242 39.098 > 53 54 K 0.81049844128758 0.45642949742984 0.77392929433947 39.098 > 54 55 K 0.68950155871242 0.54357050257016 0.27392929433947 39.098 > 55 56 K 0.18950155871242 0.95642949742984 0.72607070566053 39.098 > 56 *57 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 57 58 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 58 59 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 59 60 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 60 61 K 0.95642949742984 0.77392929433947 0.68950155871242 39.098 > 61 62 K 0.77392929433947 0.68950155871242 0.95642949742984 39.098 > 62 63 K 0.68950155871242 0.95642949742984 0.77392929433947 39.098 > 63 64 K 0.72607070566053 0.18950155871242 0.95642949742984 39.098 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0631751 0.0000000 0.0000000 0.0000000 6.0631751 0.0000000 0.0000000 0.0000000 6.0631751 -------------------------- Born effective charges -------------------------- 1 Li 0.5722010 0.6060511 0.5890439 0.5890439 0.5722010 0.6060511 0.6060511 0.5890439 0.5722010 2 Li 0.5722010 -0.6060511 -0.5890439 -0.5890439 0.5722010 0.6060511 -0.6060511 0.5890439 0.5722010 3 Li 0.5722010 -0.6060511 0.5890439 -0.5890439 0.5722010 -0.6060511 0.6060511 -0.5890439 0.5722010 4 Li 0.5722010 0.6060511 -0.5890439 0.5890439 0.5722010 -0.6060511 -0.6060511 -0.5890439 0.5722010 5 Si -1.0479079 0.2750366 -0.2943307 0.1400872 -1.0263272 0.1500238 -0.3050561 0.2149453 -1.2103254 6 Si -1.2103254 -0.3050561 0.2149453 -0.2943307 -1.0479079 0.2750366 0.1500238 0.1400872 -1.0263272 7 Si -1.0479079 -0.2750366 -0.2943307 -0.1400872 -1.0263272 -0.1500238 -0.3050561 -0.2149453 -1.2103254 8 Si -1.0479079 0.2750366 0.2943307 0.1400872 -1.0263272 -0.1500238 0.3050561 -0.2149453 -1.2103254 9 Si -1.2103254 -0.3050561 -0.2149453 -0.2943307 -1.0479079 -0.2750366 -0.1500238 -0.1400872 -1.0263272 10 Si -1.0263272 -0.1500238 0.1400872 -0.2149453 -1.2103254 0.3050561 0.2750366 0.2943307 -1.0479079 11 Si -1.0263272 -0.1500238 -0.1400872 -0.2149453 -1.2103254 -0.3050561 -0.2750366 -0.2943307 -1.0479079 12 Si -1.0263272 0.1500238 0.1400872 0.2149453 -1.2103254 -0.3050561 0.2750366 -0.2943307 -1.0479079 13 Si -1.0263272 0.1500238 -0.1400872 0.2149453 -1.2103254 0.3050561 -0.2750366 0.2943307 -1.0479079 14 Si -1.0479079 -0.2750366 0.2943307 -0.1400872 -1.0263272 0.1500238 0.3050561 0.2149453 -1.2103254 15 Si -1.2103254 0.3050561 0.2149453 0.2943307 -1.0479079 -0.2750366 0.1500238 -0.1400872 -1.0263272 16 Si -1.2103254 0.3050561 -0.2149453 0.2943307 -1.0479079 0.2750366 -0.1500238 0.1400872 -1.0263272 17 Si -1.0479079 0.2750366 -0.2943307 0.1400872 -1.0263272 0.1500238 -0.3050561 0.2149453 -1.2103254 18 Si -1.2103254 0.3050561 -0.2149453 0.2943307 -1.0479079 0.2750366 -0.1500238 0.1400872 -1.0263272 19 Si -1.0479079 -0.2750366 -0.2943307 -0.1400872 -1.0263272 -0.1500238 -0.3050561 -0.2149453 -1.2103254 20 Si -1.0479079 0.2750366 0.2943307 0.1400872 -1.0263272 -0.1500238 0.3050561 -0.2149453 -1.2103254 21 Si -1.2103254 -0.3050561 -0.2149453 -0.2943307 -1.0479079 -0.2750366 -0.1500238 -0.1400872 -1.0263272 22 Si -1.0263272 -0.1500238 0.1400872 -0.2149453 -1.2103254 0.3050561 0.2750366 0.2943307 -1.0479079 23 Si -1.0263272 -0.1500238 -0.1400872 -0.2149453 -1.2103254 -0.3050561 -0.2750366 -0.2943307 -1.0479079 24 Si -1.0263272 0.1500238 0.1400872 0.2149453 -1.2103254 -0.3050561 0.2750366 -0.2943307 -1.0479079 25 Si -1.0090612 -0.4133008 -0.4888285 -0.4888285 -1.0090612 -0.4133008 -0.4133008 -0.4888285 -1.0090612 26 Si -1.0090612 -0.4133008 0.4888285 -0.4888285 -1.0090612 0.4133008 0.4133008 0.4888285 -1.0090612 27 Si -1.0090612 0.4133008 0.4888285 0.4888285 -1.0090612 -0.4133008 0.4133008 -0.4888285 -1.0090612 28 Si -1.0090612 0.4133008 -0.4888285 0.4888285 -1.0090612 0.4133008 -0.4133008 0.4888285 -1.0090612 29 Si -1.0090612 -0.4133008 -0.4888285 -0.4888285 -1.0090612 -0.4133008 -0.4133008 -0.4888285 -1.0090612 30 Si -1.0090612 -0.4133008 0.4888285 -0.4888285 -1.0090612 0.4133008 0.4133008 0.4888285 -1.0090612 31 Si -1.0090612 0.4133008 0.4888285 0.4888285 -1.0090612 -0.4133008 0.4133008 -0.4888285 -1.0090612 32 Si -1.0090612 0.4133008 -0.4888285 0.4888285 -1.0090612 0.4133008 -0.4133008 0.4888285 -1.0090612 33 Si -1.2103254 0.3050561 0.2149453 0.2943307 -1.0479079 -0.2750366 0.1500238 -0.1400872 -1.0263272 34 Si -1.0479079 -0.2750366 0.2943307 -0.1400872 -1.0263272 0.1500238 0.3050561 0.2149453 -1.2103254 35 Si -1.2103254 -0.3050561 0.2149453 -0.2943307 -1.0479079 0.2750366 0.1500238 0.1400872 -1.0263272 36 Si -1.0263272 0.1500238 -0.1400872 0.2149453 -1.2103254 0.3050561 -0.2750366 0.2943307 -1.0479079 37 K 1.0868736 0.4400716 0.0182377 0.4012056 1.0250999 0.2368692 0.0773951 0.0532514 1.1268435 38 K 1.1268435 0.0773951 0.0532514 0.0182377 1.0868736 0.4400716 0.2368692 0.4012056 1.0250999 39 K 1.0868736 -0.4400716 0.0182377 -0.4012056 1.0250999 -0.2368692 0.0773951 -0.0532514 1.1268435 40 K 1.0868736 0.4400716 -0.0182377 0.4012056 1.0250999 -0.2368692 -0.0773951 -0.0532514 1.1268435 41 K 1.1268435 0.0773951 -0.0532514 0.0182377 1.0868736 -0.4400716 -0.2368692 -0.4012056 1.0250999 42 K 1.0250999 -0.2368692 0.4012056 -0.0532514 1.1268435 -0.0773951 0.4400716 -0.0182377 1.0868736 43 K 1.0250999 -0.2368692 -0.4012056 -0.0532514 1.1268435 0.0773951 -0.4400716 0.0182377 1.0868736 44 K 1.0250999 0.2368692 0.4012056 0.0532514 1.1268435 0.0773951 0.4400716 0.0182377 1.0868736 45 K 1.0250999 0.2368692 -0.4012056 0.0532514 1.1268435 -0.0773951 -0.4400716 -0.0182377 1.0868736 46 K 1.0868736 -0.4400716 -0.0182377 -0.4012056 1.0250999 0.2368692 -0.0773951 0.0532514 1.1268435 47 K 1.1268435 -0.0773951 0.0532514 -0.0182377 1.0868736 -0.4400716 0.2368692 -0.4012056 1.0250999 48 K 1.1268435 -0.0773951 -0.0532514 -0.0182377 1.0868736 0.4400716 -0.2368692 0.4012056 1.0250999 49 K 1.1268435 -0.0773951 -0.0532514 -0.0182377 1.0868736 0.4400716 -0.2368692 0.4012056 1.0250999 50 K 1.1268435 0.0773951 0.0532514 0.0182377 1.0868736 0.4400716 0.2368692 0.4012056 1.0250999 51 K 1.0868736 -0.4400716 0.0182377 -0.4012056 1.0250999 -0.2368692 0.0773951 -0.0532514 1.1268435 52 K 1.0868736 0.4400716 -0.0182377 0.4012056 1.0250999 -0.2368692 -0.0773951 -0.0532514 1.1268435 53 K 1.1268435 0.0773951 -0.0532514 0.0182377 1.0868736 -0.4400716 -0.2368692 -0.4012056 1.0250999 54 K 1.0250999 -0.2368692 0.4012056 -0.0532514 1.1268435 -0.0773951 0.4400716 -0.0182377 1.0868736 55 K 1.0250999 -0.2368692 -0.4012056 -0.0532514 1.1268435 0.0773951 -0.4400716 0.0182377 1.0868736 56 K 1.0250999 0.2368692 0.4012056 0.0532514 1.1268435 0.0773951 0.4400716 0.0182377 1.0868736 57 K 1.5374087 -0.0726696 0.0119122 0.0119122 1.5374087 -0.0726696 -0.0726696 0.0119122 1.5374087 58 K 1.5374087 -0.0726696 -0.0119122 0.0119122 1.5374087 0.0726696 0.0726696 -0.0119122 1.5374087 59 K 1.5374087 0.0726696 -0.0119122 -0.0119122 1.5374087 -0.0726696 0.0726696 0.0119122 1.5374087 60 K 1.5374087 0.0726696 0.0119122 -0.0119122 1.5374087 0.0726696 -0.0726696 -0.0119122 1.5374087 61 K 1.1268435 -0.0773951 0.0532514 -0.0182377 1.0868736 -0.4400716 0.2368692 -0.4012056 1.0250999 62 K 1.0868736 -0.4400716 -0.0182377 -0.4012056 1.0250999 0.2368692 -0.0773951 0.0532514 1.1268435 63 K 1.0250999 0.2368692 -0.4012056 0.0532514 1.1268435 -0.0773951 -0.4400716 -0.0182377 1.0868736 64 K 1.0868736 0.4400716 0.0182377 0.4012056 1.0250999 0.2368692 0.0773951 0.0532514 1.1268435 ---------------------------------------------------------------------------- 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: 192/192 Permutation basis: 18336/18336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 812 Number of blocks in projector: 812 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: 520 Use submatrix version of eigh solver. (1) Block: 520 / 520 (2) Block: 250 / 520 (2) 232 eigenvectors found. (2) Block: 520 / 520 (2) 254 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 502 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 292 Use standard eigh solver. Tree of FC basis block matrices: - (812, 785), data: False |-- (292, 283), data: True |-- (520, 502), data: False |-- (520, 502), data: False |-- (520, 16), data: (520, 34) @ (34, 16) |-- (270, 254), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 320 - Time: 0.534 Solver_block: 200 / 320 - Time: 0.602 Solver_block: 300 / 320 - Time: 0.539 Solver_block: 320 / 320 - Time: 0.135 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.005 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 192/192 Permutation basis: 18336/18336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 812 Number of blocks in projector: 812 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: 520 Use submatrix version of eigh solver. (1) Block: 520 / 520 (2) Block: 250 / 520 (2) 232 eigenvectors found. (2) Block: 520 / 520 (2) 254 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 502 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 292 Use standard eigh solver. Tree of FC basis block matrices: - (812, 785), data: False |-- (292, 283), data: True |-- (520, 502), data: False |-- (520, 502), data: False |-- (520, 16), data: (520, 34) @ (34, 16) |-- (270, 254), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:54:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:54:35]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.418695120000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.418695120000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.418695120000001 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 4 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 5 Si 0.19879039080381 0.56727536235190 0.94732444381681 28.085 6 Si 0.94732444381681 0.19879039080381 0.56727536235190 28.085 7 Si 0.80120960919619 0.06727536235190 0.55267555618319 28.085 8 Si 0.30120960919619 0.43272463764810 0.44732444381681 28.085 9 Si 0.55267555618319 0.80120960919619 0.06727536235190 28.085 10 Si 0.43272463764810 0.44732444381681 0.30120960919619 28.085 11 Si 0.06727536235190 0.55267555618319 0.80120960919619 28.085 12 Si 0.56727536235190 0.94732444381681 0.19879039080381 28.085 13 Si 0.06727536235190 0.94732444381681 0.30120960919619 28.085 14 Si 0.30120960919619 0.06727536235190 0.94732444381681 28.085 15 Si 0.94732444381681 0.30120960919619 0.06727536235190 28.085 16 Si 0.55267555618319 0.69879039080381 0.56727536235190 28.085 17 Si 0.80120960919619 0.43272463764810 0.05267555618319 28.085 18 Si 0.44732444381681 0.30120960919619 0.43272463764810 28.085 19 Si 0.19879039080381 0.93272463764810 0.44732444381681 28.085 20 Si 0.69879039080381 0.56727536235190 0.55267555618319 28.085 21 Si 0.44732444381681 0.19879039080381 0.93272463764810 28.085 22 Si 0.56727536235190 0.55267555618319 0.69879039080381 28.085 23 Si 0.93272463764810 0.44732444381681 0.19879039080381 28.085 24 Si 0.43272463764810 0.05267555618319 0.80120960919619 28.085 25 Si 0.30381145502853 0.30381145502853 0.30381145502853 28.085 26 Si 0.19618854497147 0.69618854497147 0.80381145502853 28.085 27 Si 0.80381145502853 0.19618854497147 0.69618854497147 28.085 28 Si 0.69618854497147 0.80381145502853 0.19618854497147 28.085 29 Si 0.69618854497147 0.69618854497147 0.69618854497147 28.085 30 Si 0.80381145502853 0.30381145502853 0.19618854497147 28.085 31 Si 0.19618854497147 0.80381145502853 0.30381145502853 28.085 32 Si 0.30381145502853 0.19618854497147 0.80381145502853 28.085 33 Si 0.05267555618319 0.69879039080381 0.93272463764810 28.085 34 Si 0.69879039080381 0.93272463764810 0.05267555618319 28.085 35 Si 0.05267555618319 0.80120960919619 0.43272463764810 28.085 36 Si 0.93272463764810 0.05267555618319 0.69879039080381 28.085 37 K 0.27392929433947 0.81049844128758 0.04357050257016 39.098 38 K 0.04357050257016 0.27392929433947 0.81049844128758 39.098 39 K 0.72607070566053 0.31049844128758 0.45642949742984 39.098 40 K 0.22607070566053 0.18950155871242 0.54357050257016 39.098 41 K 0.45642949742984 0.72607070566053 0.31049844128758 39.098 42 K 0.18950155871242 0.54357050257016 0.22607070566053 39.098 43 K 0.31049844128758 0.45642949742984 0.72607070566053 39.098 44 K 0.81049844128758 0.04357050257016 0.27392929433947 39.098 45 K 0.31049844128758 0.04357050257016 0.22607070566053 39.098 46 K 0.22607070566053 0.31049844128758 0.04357050257016 39.098 47 K 0.04357050257016 0.22607070566053 0.31049844128758 39.098 48 K 0.45642949742984 0.77392929433947 0.81049844128758 39.098 49 K 0.54357050257016 0.22607070566053 0.18950155871242 39.098 50 K 0.95642949742984 0.72607070566053 0.18950155871242 39.098 51 K 0.27392929433947 0.68950155871242 0.54357050257016 39.098 52 K 0.77392929433947 0.81049844128758 0.45642949742984 39.098 53 K 0.54357050257016 0.27392929433947 0.68950155871242 39.098 54 K 0.81049844128758 0.45642949742984 0.77392929433947 39.098 55 K 0.68950155871242 0.54357050257016 0.27392929433947 39.098 56 K 0.18950155871242 0.95642949742984 0.72607070566053 39.098 57 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 58 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 59 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 60 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 61 K 0.95642949742984 0.77392929433947 0.68950155871242 39.098 62 K 0.77392929433947 0.68950155871242 0.95642949742984 39.098 63 K 0.68950155871242 0.95642949742984 0.77392929433947 39.098 64 K 0.72607070566053 0.18950155871242 0.95642949742984 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.418695120000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.418695120000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.418695120000001 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 2 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 3 4 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 4 5 Si 0.19879039080381 0.56727536235190 0.94732444381681 28.085 > 5 6 Si 0.94732444381681 0.19879039080381 0.56727536235190 28.085 > 6 7 Si 0.80120960919619 0.06727536235190 0.55267555618319 28.085 > 7 8 Si 0.30120960919619 0.43272463764810 0.44732444381681 28.085 > 8 9 Si 0.55267555618319 0.80120960919619 0.06727536235190 28.085 > 9 10 Si 0.43272463764810 0.44732444381681 0.30120960919619 28.085 > 10 11 Si 0.06727536235190 0.55267555618319 0.80120960919619 28.085 > 11 12 Si 0.56727536235190 0.94732444381681 0.19879039080381 28.085 > 12 13 Si 0.06727536235190 0.94732444381681 0.30120960919619 28.085 > 13 14 Si 0.30120960919619 0.06727536235190 0.94732444381681 28.085 > 14 15 Si 0.94732444381681 0.30120960919619 0.06727536235190 28.085 > 15 16 Si 0.55267555618319 0.69879039080381 0.56727536235190 28.085 > 16 17 Si 0.80120960919619 0.43272463764810 0.05267555618319 28.085 > 17 18 Si 0.44732444381681 0.30120960919619 0.43272463764810 28.085 > 18 19 Si 0.19879039080381 0.93272463764810 0.44732444381681 28.085 > 19 20 Si 0.69879039080381 0.56727536235190 0.55267555618319 28.085 > 20 21 Si 0.44732444381681 0.19879039080381 0.93272463764810 28.085 > 21 22 Si 0.56727536235190 0.55267555618319 0.69879039080381 28.085 > 22 23 Si 0.93272463764810 0.44732444381681 0.19879039080381 28.085 > 23 24 Si 0.43272463764810 0.05267555618319 0.80120960919619 28.085 > 24 25 Si 0.30381145502853 0.30381145502853 0.30381145502853 28.085 > 25 26 Si 0.19618854497147 0.69618854497147 0.80381145502853 28.085 > 26 27 Si 0.80381145502853 0.19618854497147 0.69618854497147 28.085 > 27 28 Si 0.69618854497147 0.80381145502853 0.19618854497147 28.085 > 28 29 Si 0.69618854497147 0.69618854497147 0.69618854497147 28.085 > 29 30 Si 0.80381145502853 0.30381145502853 0.19618854497147 28.085 > 30 31 Si 0.19618854497147 0.80381145502853 0.30381145502853 28.085 > 31 32 Si 0.30381145502853 0.19618854497147 0.80381145502853 28.085 > 32 33 Si 0.05267555618319 0.69879039080381 0.93272463764810 28.085 > 33 34 Si 0.69879039080381 0.93272463764810 0.05267555618319 28.085 > 34 35 Si 0.05267555618319 0.80120960919619 0.43272463764810 28.085 > 35 36 Si 0.93272463764810 0.05267555618319 0.69879039080381 28.085 > 36 37 K 0.27392929433947 0.81049844128758 0.04357050257016 39.098 > 37 38 K 0.04357050257016 0.27392929433947 0.81049844128758 39.098 > 38 39 K 0.72607070566053 0.31049844128758 0.45642949742984 39.098 > 39 40 K 0.22607070566053 0.18950155871242 0.54357050257016 39.098 > 40 41 K 0.45642949742984 0.72607070566053 0.31049844128758 39.098 > 41 42 K 0.18950155871242 0.54357050257016 0.22607070566053 39.098 > 42 43 K 0.31049844128758 0.45642949742984 0.72607070566053 39.098 > 43 44 K 0.81049844128758 0.04357050257016 0.27392929433947 39.098 > 44 45 K 0.31049844128758 0.04357050257016 0.22607070566053 39.098 > 45 46 K 0.22607070566053 0.31049844128758 0.04357050257016 39.098 > 46 47 K 0.04357050257016 0.22607070566053 0.31049844128758 39.098 > 47 48 K 0.45642949742984 0.77392929433947 0.81049844128758 39.098 > 48 49 K 0.54357050257016 0.22607070566053 0.18950155871242 39.098 > 49 50 K 0.95642949742984 0.72607070566053 0.18950155871242 39.098 > 50 51 K 0.27392929433947 0.68950155871242 0.54357050257016 39.098 > 51 52 K 0.77392929433947 0.81049844128758 0.45642949742984 39.098 > 52 53 K 0.54357050257016 0.27392929433947 0.68950155871242 39.098 > 53 54 K 0.81049844128758 0.45642949742984 0.77392929433947 39.098 > 54 55 K 0.68950155871242 0.54357050257016 0.27392929433947 39.098 > 55 56 K 0.18950155871242 0.95642949742984 0.72607070566053 39.098 > 56 57 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 57 58 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 58 59 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 59 60 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 60 61 K 0.95642949742984 0.77392929433947 0.68950155871242 39.098 > 61 62 K 0.77392929433947 0.68950155871242 0.95642949742984 39.098 > 62 63 K 0.68950155871242 0.95642949742984 0.77392929433947 39.098 > 63 64 K 0.72607070566053 0.18950155871242 0.95642949742984 39.098 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0631751 0.0000000 0.0000000 0.0000000 6.0631751 0.0000000 0.0000000 0.0000000 6.0631751 -------------------------- Born effective charges -------------------------- 1 Li 0.5722010 0.6060511 0.5890439 0.5890439 0.5722010 0.6060511 0.6060511 0.5890439 0.5722010 2 Li 0.5722010 -0.6060511 -0.5890439 -0.5890439 0.5722010 0.6060511 -0.6060511 0.5890439 0.5722010 3 Li 0.5722010 -0.6060511 0.5890439 -0.5890439 0.5722010 -0.6060511 0.6060511 -0.5890439 0.5722010 4 Li 0.5722010 0.6060511 -0.5890439 0.5890439 0.5722010 -0.6060511 -0.6060511 -0.5890439 0.5722010 5 Si -1.0479079 0.2750366 -0.2943307 0.1400872 -1.0263272 0.1500238 -0.3050561 0.2149453 -1.2103254 6 Si -1.2103254 -0.3050561 0.2149453 -0.2943307 -1.0479079 0.2750366 0.1500238 0.1400872 -1.0263272 7 Si -1.0479079 -0.2750366 -0.2943307 -0.1400872 -1.0263272 -0.1500238 -0.3050561 -0.2149453 -1.2103254 8 Si -1.0479079 0.2750366 0.2943307 0.1400872 -1.0263272 -0.1500238 0.3050561 -0.2149453 -1.2103254 9 Si -1.2103254 -0.3050561 -0.2149453 -0.2943307 -1.0479079 -0.2750366 -0.1500238 -0.1400872 -1.0263272 10 Si -1.0263272 -0.1500238 0.1400872 -0.2149453 -1.2103254 0.3050561 0.2750366 0.2943307 -1.0479079 11 Si -1.0263272 -0.1500238 -0.1400872 -0.2149453 -1.2103254 -0.3050561 -0.2750366 -0.2943307 -1.0479079 12 Si -1.0263272 0.1500238 0.1400872 0.2149453 -1.2103254 -0.3050561 0.2750366 -0.2943307 -1.0479079 13 Si -1.0263272 0.1500238 -0.1400872 0.2149453 -1.2103254 0.3050561 -0.2750366 0.2943307 -1.0479079 14 Si -1.0479079 -0.2750366 0.2943307 -0.1400872 -1.0263272 0.1500238 0.3050561 0.2149453 -1.2103254 15 Si -1.2103254 0.3050561 0.2149453 0.2943307 -1.0479079 -0.2750366 0.1500238 -0.1400872 -1.0263272 16 Si -1.2103254 0.3050561 -0.2149453 0.2943307 -1.0479079 0.2750366 -0.1500238 0.1400872 -1.0263272 17 Si -1.0479079 0.2750366 -0.2943307 0.1400872 -1.0263272 0.1500238 -0.3050561 0.2149453 -1.2103254 18 Si -1.2103254 0.3050561 -0.2149453 0.2943307 -1.0479079 0.2750366 -0.1500238 0.1400872 -1.0263272 19 Si -1.0479079 -0.2750366 -0.2943307 -0.1400872 -1.0263272 -0.1500238 -0.3050561 -0.2149453 -1.2103254 20 Si -1.0479079 0.2750366 0.2943307 0.1400872 -1.0263272 -0.1500238 0.3050561 -0.2149453 -1.2103254 21 Si -1.2103254 -0.3050561 -0.2149453 -0.2943307 -1.0479079 -0.2750366 -0.1500238 -0.1400872 -1.0263272 22 Si -1.0263272 -0.1500238 0.1400872 -0.2149453 -1.2103254 0.3050561 0.2750366 0.2943307 -1.0479079 23 Si -1.0263272 -0.1500238 -0.1400872 -0.2149453 -1.2103254 -0.3050561 -0.2750366 -0.2943307 -1.0479079 24 Si -1.0263272 0.1500238 0.1400872 0.2149453 -1.2103254 -0.3050561 0.2750366 -0.2943307 -1.0479079 25 Si -1.0090612 -0.4133008 -0.4888285 -0.4888285 -1.0090612 -0.4133008 -0.4133008 -0.4888285 -1.0090612 26 Si -1.0090612 -0.4133008 0.4888285 -0.4888285 -1.0090612 0.4133008 0.4133008 0.4888285 -1.0090612 27 Si -1.0090612 0.4133008 0.4888285 0.4888285 -1.0090612 -0.4133008 0.4133008 -0.4888285 -1.0090612 28 Si -1.0090612 0.4133008 -0.4888285 0.4888285 -1.0090612 0.4133008 -0.4133008 0.4888285 -1.0090612 29 Si -1.0090612 -0.4133008 -0.4888285 -0.4888285 -1.0090612 -0.4133008 -0.4133008 -0.4888285 -1.0090612 30 Si -1.0090612 -0.4133008 0.4888285 -0.4888285 -1.0090612 0.4133008 0.4133008 0.4888285 -1.0090612 31 Si -1.0090612 0.4133008 0.4888285 0.4888285 -1.0090612 -0.4133008 0.4133008 -0.4888285 -1.0090612 32 Si -1.0090612 0.4133008 -0.4888285 0.4888285 -1.0090612 0.4133008 -0.4133008 0.4888285 -1.0090612 33 Si -1.2103254 0.3050561 0.2149453 0.2943307 -1.0479079 -0.2750366 0.1500238 -0.1400872 -1.0263272 34 Si -1.0479079 -0.2750366 0.2943307 -0.1400872 -1.0263272 0.1500238 0.3050561 0.2149453 -1.2103254 35 Si -1.2103254 -0.3050561 0.2149453 -0.2943307 -1.0479079 0.2750366 0.1500238 0.1400872 -1.0263272 36 Si -1.0263272 0.1500238 -0.1400872 0.2149453 -1.2103254 0.3050561 -0.2750366 0.2943307 -1.0479079 37 K 1.0868736 0.4400716 0.0182377 0.4012056 1.0250999 0.2368692 0.0773951 0.0532514 1.1268435 38 K 1.1268435 0.0773951 0.0532514 0.0182377 1.0868736 0.4400716 0.2368692 0.4012056 1.0250999 39 K 1.0868736 -0.4400716 0.0182377 -0.4012056 1.0250999 -0.2368692 0.0773951 -0.0532514 1.1268435 40 K 1.0868736 0.4400716 -0.0182377 0.4012056 1.0250999 -0.2368692 -0.0773951 -0.0532514 1.1268435 41 K 1.1268435 0.0773951 -0.0532514 0.0182377 1.0868736 -0.4400716 -0.2368692 -0.4012056 1.0250999 42 K 1.0250999 -0.2368692 0.4012056 -0.0532514 1.1268435 -0.0773951 0.4400716 -0.0182377 1.0868736 43 K 1.0250999 -0.2368692 -0.4012056 -0.0532514 1.1268435 0.0773951 -0.4400716 0.0182377 1.0868736 44 K 1.0250999 0.2368692 0.4012056 0.0532514 1.1268435 0.0773951 0.4400716 0.0182377 1.0868736 45 K 1.0250999 0.2368692 -0.4012056 0.0532514 1.1268435 -0.0773951 -0.4400716 -0.0182377 1.0868736 46 K 1.0868736 -0.4400716 -0.0182377 -0.4012056 1.0250999 0.2368692 -0.0773951 0.0532514 1.1268435 47 K 1.1268435 -0.0773951 0.0532514 -0.0182377 1.0868736 -0.4400716 0.2368692 -0.4012056 1.0250999 48 K 1.1268435 -0.0773951 -0.0532514 -0.0182377 1.0868736 0.4400716 -0.2368692 0.4012056 1.0250999 49 K 1.1268435 -0.0773951 -0.0532514 -0.0182377 1.0868736 0.4400716 -0.2368692 0.4012056 1.0250999 50 K 1.1268435 0.0773951 0.0532514 0.0182377 1.0868736 0.4400716 0.2368692 0.4012056 1.0250999 51 K 1.0868736 -0.4400716 0.0182377 -0.4012056 1.0250999 -0.2368692 0.0773951 -0.0532514 1.1268435 52 K 1.0868736 0.4400716 -0.0182377 0.4012056 1.0250999 -0.2368692 -0.0773951 -0.0532514 1.1268435 53 K 1.1268435 0.0773951 -0.0532514 0.0182377 1.0868736 -0.4400716 -0.2368692 -0.4012056 1.0250999 54 K 1.0250999 -0.2368692 0.4012056 -0.0532514 1.1268435 -0.0773951 0.4400716 -0.0182377 1.0868736 55 K 1.0250999 -0.2368692 -0.4012056 -0.0532514 1.1268435 0.0773951 -0.4400716 0.0182377 1.0868736 56 K 1.0250999 0.2368692 0.4012056 0.0532514 1.1268435 0.0773951 0.4400716 0.0182377 1.0868736 57 K 1.5374087 -0.0726696 0.0119122 0.0119122 1.5374087 -0.0726696 -0.0726696 0.0119122 1.5374087 58 K 1.5374087 -0.0726696 -0.0119122 0.0119122 1.5374087 0.0726696 0.0726696 -0.0119122 1.5374087 59 K 1.5374087 0.0726696 -0.0119122 -0.0119122 1.5374087 -0.0726696 0.0726696 0.0119122 1.5374087 60 K 1.5374087 0.0726696 0.0119122 -0.0119122 1.5374087 0.0726696 -0.0726696 -0.0119122 1.5374087 61 K 1.1268435 -0.0773951 0.0532514 -0.0182377 1.0868736 -0.4400716 0.2368692 -0.4012056 1.0250999 62 K 1.0868736 -0.4400716 -0.0182377 -0.4012056 1.0250999 0.2368692 -0.0773951 0.0532514 1.1268435 63 K 1.0250999 0.2368692 -0.4012056 0.0532514 1.1268435 -0.0773951 -0.4400716 -0.0182377 1.0868736 64 K 1.0868736 0.4400716 0.0182377 0.4012056 1.0250999 0.2368692 0.0773951 0.0532514 1.1268435 ---------------------------------------------------------------------------- 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[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 37, 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[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yzy) 0.00000000 (zyy) 0.00000000 (zyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) 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 2026-01-07 19:54:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:54:47]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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 12.418695120000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.418695120000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.418695120000001 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 4 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 5 Si 0.19879039080381 0.56727536235190 0.94732444381681 28.085 6 Si 0.94732444381681 0.19879039080381 0.56727536235190 28.085 7 Si 0.80120960919619 0.06727536235190 0.55267555618319 28.085 8 Si 0.30120960919619 0.43272463764810 0.44732444381681 28.085 9 Si 0.55267555618319 0.80120960919619 0.06727536235190 28.085 10 Si 0.43272463764810 0.44732444381681 0.30120960919619 28.085 11 Si 0.06727536235190 0.55267555618319 0.80120960919619 28.085 12 Si 0.56727536235190 0.94732444381681 0.19879039080381 28.085 13 Si 0.06727536235190 0.94732444381681 0.30120960919619 28.085 14 Si 0.30120960919619 0.06727536235190 0.94732444381681 28.085 15 Si 0.94732444381681 0.30120960919619 0.06727536235190 28.085 16 Si 0.55267555618319 0.69879039080381 0.56727536235190 28.085 17 Si 0.80120960919619 0.43272463764810 0.05267555618319 28.085 18 Si 0.44732444381681 0.30120960919619 0.43272463764810 28.085 19 Si 0.19879039080381 0.93272463764810 0.44732444381681 28.085 20 Si 0.69879039080381 0.56727536235190 0.55267555618319 28.085 21 Si 0.44732444381681 0.19879039080381 0.93272463764810 28.085 22 Si 0.56727536235190 0.55267555618319 0.69879039080381 28.085 23 Si 0.93272463764810 0.44732444381681 0.19879039080381 28.085 24 Si 0.43272463764810 0.05267555618319 0.80120960919619 28.085 25 Si 0.30381145502853 0.30381145502853 0.30381145502853 28.085 26 Si 0.19618854497147 0.69618854497147 0.80381145502853 28.085 27 Si 0.80381145502853 0.19618854497147 0.69618854497147 28.085 28 Si 0.69618854497147 0.80381145502853 0.19618854497147 28.085 29 Si 0.69618854497147 0.69618854497147 0.69618854497147 28.085 30 Si 0.80381145502853 0.30381145502853 0.19618854497147 28.085 31 Si 0.19618854497147 0.80381145502853 0.30381145502853 28.085 32 Si 0.30381145502853 0.19618854497147 0.80381145502853 28.085 33 Si 0.05267555618319 0.69879039080381 0.93272463764810 28.085 34 Si 0.69879039080381 0.93272463764810 0.05267555618319 28.085 35 Si 0.05267555618319 0.80120960919619 0.43272463764810 28.085 36 Si 0.93272463764810 0.05267555618319 0.69879039080381 28.085 37 K 0.27392929433947 0.81049844128758 0.04357050257016 39.098 38 K 0.04357050257016 0.27392929433947 0.81049844128758 39.098 39 K 0.72607070566053 0.31049844128758 0.45642949742984 39.098 40 K 0.22607070566053 0.18950155871242 0.54357050257016 39.098 41 K 0.45642949742984 0.72607070566053 0.31049844128758 39.098 42 K 0.18950155871242 0.54357050257016 0.22607070566053 39.098 43 K 0.31049844128758 0.45642949742984 0.72607070566053 39.098 44 K 0.81049844128758 0.04357050257016 0.27392929433947 39.098 45 K 0.31049844128758 0.04357050257016 0.22607070566053 39.098 46 K 0.22607070566053 0.31049844128758 0.04357050257016 39.098 47 K 0.04357050257016 0.22607070566053 0.31049844128758 39.098 48 K 0.45642949742984 0.77392929433947 0.81049844128758 39.098 49 K 0.54357050257016 0.22607070566053 0.18950155871242 39.098 50 K 0.95642949742984 0.72607070566053 0.18950155871242 39.098 51 K 0.27392929433947 0.68950155871242 0.54357050257016 39.098 52 K 0.77392929433947 0.81049844128758 0.45642949742984 39.098 53 K 0.54357050257016 0.27392929433947 0.68950155871242 39.098 54 K 0.81049844128758 0.45642949742984 0.77392929433947 39.098 55 K 0.68950155871242 0.54357050257016 0.27392929433947 39.098 56 K 0.18950155871242 0.95642949742984 0.72607070566053 39.098 57 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 58 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 59 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 60 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 61 K 0.95642949742984 0.77392929433947 0.68950155871242 39.098 62 K 0.77392929433947 0.68950155871242 0.95642949742984 39.098 63 K 0.68950155871242 0.95642949742984 0.77392929433947 39.098 64 K 0.72607070566053 0.18950155871242 0.95642949742984 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.418695120000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.418695120000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.418695120000001 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 2 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 3 4 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 4 5 Si 0.19879039080381 0.56727536235190 0.94732444381681 28.085 > 5 6 Si 0.94732444381681 0.19879039080381 0.56727536235190 28.085 > 6 7 Si 0.80120960919619 0.06727536235190 0.55267555618319 28.085 > 7 8 Si 0.30120960919619 0.43272463764810 0.44732444381681 28.085 > 8 9 Si 0.55267555618319 0.80120960919619 0.06727536235190 28.085 > 9 10 Si 0.43272463764810 0.44732444381681 0.30120960919619 28.085 > 10 11 Si 0.06727536235190 0.55267555618319 0.80120960919619 28.085 > 11 12 Si 0.56727536235190 0.94732444381681 0.19879039080381 28.085 > 12 13 Si 0.06727536235190 0.94732444381681 0.30120960919619 28.085 > 13 14 Si 0.30120960919619 0.06727536235190 0.94732444381681 28.085 > 14 15 Si 0.94732444381681 0.30120960919619 0.06727536235190 28.085 > 15 16 Si 0.55267555618319 0.69879039080381 0.56727536235190 28.085 > 16 17 Si 0.80120960919619 0.43272463764810 0.05267555618319 28.085 > 17 18 Si 0.44732444381681 0.30120960919619 0.43272463764810 28.085 > 18 19 Si 0.19879039080381 0.93272463764810 0.44732444381681 28.085 > 19 20 Si 0.69879039080381 0.56727536235190 0.55267555618319 28.085 > 20 21 Si 0.44732444381681 0.19879039080381 0.93272463764810 28.085 > 21 22 Si 0.56727536235190 0.55267555618319 0.69879039080381 28.085 > 22 23 Si 0.93272463764810 0.44732444381681 0.19879039080381 28.085 > 23 24 Si 0.43272463764810 0.05267555618319 0.80120960919619 28.085 > 24 25 Si 0.30381145502853 0.30381145502853 0.30381145502853 28.085 > 25 26 Si 0.19618854497147 0.69618854497147 0.80381145502853 28.085 > 26 27 Si 0.80381145502853 0.19618854497147 0.69618854497147 28.085 > 27 28 Si 0.69618854497147 0.80381145502853 0.19618854497147 28.085 > 28 29 Si 0.69618854497147 0.69618854497147 0.69618854497147 28.085 > 29 30 Si 0.80381145502853 0.30381145502853 0.19618854497147 28.085 > 30 31 Si 0.19618854497147 0.80381145502853 0.30381145502853 28.085 > 31 32 Si 0.30381145502853 0.19618854497147 0.80381145502853 28.085 > 32 33 Si 0.05267555618319 0.69879039080381 0.93272463764810 28.085 > 33 34 Si 0.69879039080381 0.93272463764810 0.05267555618319 28.085 > 34 35 Si 0.05267555618319 0.80120960919619 0.43272463764810 28.085 > 35 36 Si 0.93272463764810 0.05267555618319 0.69879039080381 28.085 > 36 37 K 0.27392929433947 0.81049844128758 0.04357050257016 39.098 > 37 38 K 0.04357050257016 0.27392929433947 0.81049844128758 39.098 > 38 39 K 0.72607070566053 0.31049844128758 0.45642949742984 39.098 > 39 40 K 0.22607070566053 0.18950155871242 0.54357050257016 39.098 > 40 41 K 0.45642949742984 0.72607070566053 0.31049844128758 39.098 > 41 42 K 0.18950155871242 0.54357050257016 0.22607070566053 39.098 > 42 43 K 0.31049844128758 0.45642949742984 0.72607070566053 39.098 > 43 44 K 0.81049844128758 0.04357050257016 0.27392929433947 39.098 > 44 45 K 0.31049844128758 0.04357050257016 0.22607070566053 39.098 > 45 46 K 0.22607070566053 0.31049844128758 0.04357050257016 39.098 > 46 47 K 0.04357050257016 0.22607070566053 0.31049844128758 39.098 > 47 48 K 0.45642949742984 0.77392929433947 0.81049844128758 39.098 > 48 49 K 0.54357050257016 0.22607070566053 0.18950155871242 39.098 > 49 50 K 0.95642949742984 0.72607070566053 0.18950155871242 39.098 > 50 51 K 0.27392929433947 0.68950155871242 0.54357050257016 39.098 > 51 52 K 0.77392929433947 0.81049844128758 0.45642949742984 39.098 > 52 53 K 0.54357050257016 0.27392929433947 0.68950155871242 39.098 > 53 54 K 0.81049844128758 0.45642949742984 0.77392929433947 39.098 > 54 55 K 0.68950155871242 0.54357050257016 0.27392929433947 39.098 > 55 56 K 0.18950155871242 0.95642949742984 0.72607070566053 39.098 > 56 57 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 57 58 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 58 59 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 59 60 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 60 61 K 0.95642949742984 0.77392929433947 0.68950155871242 39.098 > 61 62 K 0.77392929433947 0.68950155871242 0.95642949742984 39.098 > 62 63 K 0.68950155871242 0.95642949742984 0.77392929433947 39.098 > 63 64 K 0.72607070566053 0.18950155871242 0.95642949742984 39.098 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.0631751 0.0000000 0.0000000 0.0000000 6.0631751 0.0000000 0.0000000 0.0000000 6.0631751 -------------------------- Born effective charges -------------------------- 1 Li 0.5722010 0.6060511 0.5890439 0.5890439 0.5722010 0.6060511 0.6060511 0.5890439 0.5722010 2 Li 0.5722010 -0.6060511 -0.5890439 -0.5890439 0.5722010 0.6060511 -0.6060511 0.5890439 0.5722010 3 Li 0.5722010 -0.6060511 0.5890439 -0.5890439 0.5722010 -0.6060511 0.6060511 -0.5890439 0.5722010 4 Li 0.5722010 0.6060511 -0.5890439 0.5890439 0.5722010 -0.6060511 -0.6060511 -0.5890439 0.5722010 5 Si -1.0479079 0.2750366 -0.2943307 0.1400872 -1.0263272 0.1500238 -0.3050561 0.2149453 -1.2103254 6 Si -1.2103254 -0.3050561 0.2149453 -0.2943307 -1.0479079 0.2750366 0.1500238 0.1400872 -1.0263272 7 Si -1.0479079 -0.2750366 -0.2943307 -0.1400872 -1.0263272 -0.1500238 -0.3050561 -0.2149453 -1.2103254 8 Si -1.0479079 0.2750366 0.2943307 0.1400872 -1.0263272 -0.1500238 0.3050561 -0.2149453 -1.2103254 9 Si -1.2103254 -0.3050561 -0.2149453 -0.2943307 -1.0479079 -0.2750366 -0.1500238 -0.1400872 -1.0263272 10 Si -1.0263272 -0.1500238 0.1400872 -0.2149453 -1.2103254 0.3050561 0.2750366 0.2943307 -1.0479079 11 Si -1.0263272 -0.1500238 -0.1400872 -0.2149453 -1.2103254 -0.3050561 -0.2750366 -0.2943307 -1.0479079 12 Si -1.0263272 0.1500238 0.1400872 0.2149453 -1.2103254 -0.3050561 0.2750366 -0.2943307 -1.0479079 13 Si -1.0263272 0.1500238 -0.1400872 0.2149453 -1.2103254 0.3050561 -0.2750366 0.2943307 -1.0479079 14 Si -1.0479079 -0.2750366 0.2943307 -0.1400872 -1.0263272 0.1500238 0.3050561 0.2149453 -1.2103254 15 Si -1.2103254 0.3050561 0.2149453 0.2943307 -1.0479079 -0.2750366 0.1500238 -0.1400872 -1.0263272 16 Si -1.2103254 0.3050561 -0.2149453 0.2943307 -1.0479079 0.2750366 -0.1500238 0.1400872 -1.0263272 17 Si -1.0479079 0.2750366 -0.2943307 0.1400872 -1.0263272 0.1500238 -0.3050561 0.2149453 -1.2103254 18 Si -1.2103254 0.3050561 -0.2149453 0.2943307 -1.0479079 0.2750366 -0.1500238 0.1400872 -1.0263272 19 Si -1.0479079 -0.2750366 -0.2943307 -0.1400872 -1.0263272 -0.1500238 -0.3050561 -0.2149453 -1.2103254 20 Si -1.0479079 0.2750366 0.2943307 0.1400872 -1.0263272 -0.1500238 0.3050561 -0.2149453 -1.2103254 21 Si -1.2103254 -0.3050561 -0.2149453 -0.2943307 -1.0479079 -0.2750366 -0.1500238 -0.1400872 -1.0263272 22 Si -1.0263272 -0.1500238 0.1400872 -0.2149453 -1.2103254 0.3050561 0.2750366 0.2943307 -1.0479079 23 Si -1.0263272 -0.1500238 -0.1400872 -0.2149453 -1.2103254 -0.3050561 -0.2750366 -0.2943307 -1.0479079 24 Si -1.0263272 0.1500238 0.1400872 0.2149453 -1.2103254 -0.3050561 0.2750366 -0.2943307 -1.0479079 25 Si -1.0090612 -0.4133008 -0.4888285 -0.4888285 -1.0090612 -0.4133008 -0.4133008 -0.4888285 -1.0090612 26 Si -1.0090612 -0.4133008 0.4888285 -0.4888285 -1.0090612 0.4133008 0.4133008 0.4888285 -1.0090612 27 Si -1.0090612 0.4133008 0.4888285 0.4888285 -1.0090612 -0.4133008 0.4133008 -0.4888285 -1.0090612 28 Si -1.0090612 0.4133008 -0.4888285 0.4888285 -1.0090612 0.4133008 -0.4133008 0.4888285 -1.0090612 29 Si -1.0090612 -0.4133008 -0.4888285 -0.4888285 -1.0090612 -0.4133008 -0.4133008 -0.4888285 -1.0090612 30 Si -1.0090612 -0.4133008 0.4888285 -0.4888285 -1.0090612 0.4133008 0.4133008 0.4888285 -1.0090612 31 Si -1.0090612 0.4133008 0.4888285 0.4888285 -1.0090612 -0.4133008 0.4133008 -0.4888285 -1.0090612 32 Si -1.0090612 0.4133008 -0.4888285 0.4888285 -1.0090612 0.4133008 -0.4133008 0.4888285 -1.0090612 33 Si -1.2103254 0.3050561 0.2149453 0.2943307 -1.0479079 -0.2750366 0.1500238 -0.1400872 -1.0263272 34 Si -1.0479079 -0.2750366 0.2943307 -0.1400872 -1.0263272 0.1500238 0.3050561 0.2149453 -1.2103254 35 Si -1.2103254 -0.3050561 0.2149453 -0.2943307 -1.0479079 0.2750366 0.1500238 0.1400872 -1.0263272 36 Si -1.0263272 0.1500238 -0.1400872 0.2149453 -1.2103254 0.3050561 -0.2750366 0.2943307 -1.0479079 37 K 1.0868736 0.4400716 0.0182377 0.4012056 1.0250999 0.2368692 0.0773951 0.0532514 1.1268435 38 K 1.1268435 0.0773951 0.0532514 0.0182377 1.0868736 0.4400716 0.2368692 0.4012056 1.0250999 39 K 1.0868736 -0.4400716 0.0182377 -0.4012056 1.0250999 -0.2368692 0.0773951 -0.0532514 1.1268435 40 K 1.0868736 0.4400716 -0.0182377 0.4012056 1.0250999 -0.2368692 -0.0773951 -0.0532514 1.1268435 41 K 1.1268435 0.0773951 -0.0532514 0.0182377 1.0868736 -0.4400716 -0.2368692 -0.4012056 1.0250999 42 K 1.0250999 -0.2368692 0.4012056 -0.0532514 1.1268435 -0.0773951 0.4400716 -0.0182377 1.0868736 43 K 1.0250999 -0.2368692 -0.4012056 -0.0532514 1.1268435 0.0773951 -0.4400716 0.0182377 1.0868736 44 K 1.0250999 0.2368692 0.4012056 0.0532514 1.1268435 0.0773951 0.4400716 0.0182377 1.0868736 45 K 1.0250999 0.2368692 -0.4012056 0.0532514 1.1268435 -0.0773951 -0.4400716 -0.0182377 1.0868736 46 K 1.0868736 -0.4400716 -0.0182377 -0.4012056 1.0250999 0.2368692 -0.0773951 0.0532514 1.1268435 47 K 1.1268435 -0.0773951 0.0532514 -0.0182377 1.0868736 -0.4400716 0.2368692 -0.4012056 1.0250999 48 K 1.1268435 -0.0773951 -0.0532514 -0.0182377 1.0868736 0.4400716 -0.2368692 0.4012056 1.0250999 49 K 1.1268435 -0.0773951 -0.0532514 -0.0182377 1.0868736 0.4400716 -0.2368692 0.4012056 1.0250999 50 K 1.1268435 0.0773951 0.0532514 0.0182377 1.0868736 0.4400716 0.2368692 0.4012056 1.0250999 51 K 1.0868736 -0.4400716 0.0182377 -0.4012056 1.0250999 -0.2368692 0.0773951 -0.0532514 1.1268435 52 K 1.0868736 0.4400716 -0.0182377 0.4012056 1.0250999 -0.2368692 -0.0773951 -0.0532514 1.1268435 53 K 1.1268435 0.0773951 -0.0532514 0.0182377 1.0868736 -0.4400716 -0.2368692 -0.4012056 1.0250999 54 K 1.0250999 -0.2368692 0.4012056 -0.0532514 1.1268435 -0.0773951 0.4400716 -0.0182377 1.0868736 55 K 1.0250999 -0.2368692 -0.4012056 -0.0532514 1.1268435 0.0773951 -0.4400716 0.0182377 1.0868736 56 K 1.0250999 0.2368692 0.4012056 0.0532514 1.1268435 0.0773951 0.4400716 0.0182377 1.0868736 57 K 1.5374087 -0.0726696 0.0119122 0.0119122 1.5374087 -0.0726696 -0.0726696 0.0119122 1.5374087 58 K 1.5374087 -0.0726696 -0.0119122 0.0119122 1.5374087 0.0726696 0.0726696 -0.0119122 1.5374087 59 K 1.5374087 0.0726696 -0.0119122 -0.0119122 1.5374087 -0.0726696 0.0726696 0.0119122 1.5374087 60 K 1.5374087 0.0726696 0.0119122 -0.0119122 1.5374087 0.0726696 -0.0726696 -0.0119122 1.5374087 61 K 1.1268435 -0.0773951 0.0532514 -0.0182377 1.0868736 -0.4400716 0.2368692 -0.4012056 1.0250999 62 K 1.0868736 -0.4400716 -0.0182377 -0.4012056 1.0250999 0.2368692 -0.0773951 0.0532514 1.1268435 63 K 1.0250999 0.2368692 -0.4012056 0.0532514 1.1268435 -0.0773951 -0.4400716 -0.0182377 1.0868736 64 K 1.0868736 0.4400716 0.0182377 0.4012056 1.0250999 0.2368692 0.0773951 0.0532514 1.1268435 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yzy) 0.00000000 (zyy) 0.00000000 (zyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 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: 0.33, 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: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 0.991 ( 0.000 0.000 0.000) 0.000 1.228 ( 0.000 0.000 0.000) 0.000 1.228 ( 0.000 0.000 0.000) 0.000 1.228 ( 0.000 0.000 0.000) 0.000 1.305 ( 0.000 0.000 0.000) 0.000 1.305 ( 0.000 0.000 0.000) 0.000 1.332 ( 0.000 0.000 0.000) 0.000 1.332 ( 0.000 0.000 0.000) 0.000 1.393 ( 0.000 0.000 0.000) 0.000 1.393 ( 0.000 0.000 0.000) 0.000 1.393 ( 0.000 0.000 0.000) 0.000 1.492 ( 0.000 0.000 0.000) 0.000 1.492 ( 0.000 0.000 0.000) 0.000 1.492 ( 0.000 0.000 0.000) 0.000 1.564 ( 0.000 0.000 0.000) 0.000 1.564 ( 0.000 0.000 0.000) 0.000 1.564 ( 0.000 0.000 0.000) 0.000 1.825 ( 0.000 0.000 0.000) 0.000 1.825 ( 0.000 0.000 0.000) 0.000 1.825 ( 0.000 0.000 0.000) 0.000 1.943 ( 0.000 0.000 0.000) 0.000 1.987 ( 0.000 0.000 0.000) 0.000 2.107 ( 0.000 0.000 0.000) 0.000 2.107 ( 0.000 0.000 0.000) 0.000 2.107 ( 0.000 0.000 0.000) 0.000 2.181 ( 0.000 0.000 0.000) 0.000 2.181 ( 0.000 0.000 0.000) 0.000 2.181 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.376 ( 0.000 0.000 0.000) 0.000 2.376 ( 0.000 0.000 0.000) 0.000 2.376 ( 0.000 0.000 0.000) 0.000 2.548 ( 0.000 0.000 0.000) 0.000 2.548 ( 0.000 0.000 0.000) 0.000 2.548 ( 0.000 0.000 0.000) 0.000 2.600 ( 0.000 0.000 0.000) 0.000 2.600 ( 0.000 0.000 0.000) 0.000 2.657 ( 0.000 0.000 0.000) 0.000 2.665 ( 0.000 0.000 0.000) 0.000 2.665 ( 0.000 0.000 0.000) 0.000 2.665 ( 0.000 0.000 0.000) 0.000 2.683 ( 0.000 0.000 0.000) 0.000 2.708 ( 0.000 0.000 0.000) 0.000 2.708 ( 0.000 0.000 0.000) 0.000 2.708 ( 0.000 0.000 0.000) 0.000 2.739 ( 0.000 0.000 0.000) 0.000 2.739 ( 0.000 0.000 0.000) 0.000 2.744 ( 0.000 0.000 0.000) 0.000 2.744 ( 0.000 0.000 0.000) 0.000 2.744 ( 0.000 0.000 0.000) 0.000 2.872 ( 0.000 0.000 0.000) 0.000 2.872 ( 0.000 0.000 0.000) 0.000 2.872 ( 0.000 0.000 0.000) 0.000 2.894 ( 0.000 0.000 0.000) 0.000 2.894 ( 0.000 0.000 0.000) 0.000 2.900 ( 0.000 0.000 0.000) 0.000 2.900 ( 0.000 0.000 0.000) 0.000 2.900 ( 0.000 0.000 0.000) 0.000 2.950 ( 0.000 0.000 0.000) 0.000 2.950 ( 0.000 0.000 0.000) 0.000 2.950 ( 0.000 0.000 0.000) 0.000 3.075 ( 0.000 0.000 0.000) 0.000 3.075 ( 0.000 0.000 0.000) 0.000 3.075 ( 0.000 0.000 0.000) 0.000 3.189 ( 0.000 0.000 0.000) 0.000 3.189 ( 0.000 0.000 0.000) 0.000 3.189 ( 0.000 0.000 0.000) 0.000 3.282 ( 0.000 0.000 0.000) 0.000 3.282 ( 0.000 0.000 0.000) 0.000 3.282 ( 0.000 0.000 0.000) 0.000 3.288 ( 0.000 0.000 0.000) 0.000 3.426 ( 0.000 0.000 0.000) 0.000 3.426 ( 0.000 0.000 0.000) 0.000 3.426 ( 0.000 0.000 0.000) 0.000 3.487 ( 0.000 0.000 0.000) 0.000 3.487 ( 0.000 0.000 0.000) 0.000 3.487 ( 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 3.611 ( 0.000 0.000 0.000) 0.000 3.619 ( 0.000 0.000 0.000) 0.000 3.742 ( 0.000 0.000 0.000) 0.000 3.742 ( 0.000 0.000 0.000) 0.000 3.779 ( 0.000 0.000 0.000) 0.000 3.779 ( 0.000 0.000 0.000) 0.000 3.779 ( 0.000 0.000 0.000) 0.000 3.810 ( 0.000 0.000 0.000) 0.000 3.810 ( 0.000 0.000 0.000) 0.000 3.810 ( 0.000 0.000 0.000) 0.000 3.902 ( 0.000 0.000 0.000) 0.000 3.902 ( 0.000 0.000 0.000) 0.000 3.902 ( 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 4.020 ( 0.000 0.000 0.000) 0.000 4.020 ( 0.000 0.000 0.000) 0.000 4.020 ( 0.000 0.000 0.000) 0.000 4.096 ( 0.000 0.000 0.000) 0.000 4.120 ( 0.000 0.000 0.000) 0.000 4.120 ( 0.000 0.000 0.000) 0.000 4.123 ( 0.000 0.000 0.000) 0.000 4.126 ( 0.000 0.000 0.000) 0.000 4.126 ( 0.000 0.000 0.000) 0.000 4.126 ( 0.000 0.000 0.000) 0.000 4.361 ( 0.000 0.000 0.000) 0.000 4.361 ( 0.000 0.000 0.000) 0.000 4.403 ( 0.000 0.000 0.000) 0.000 4.403 ( 0.000 0.000 0.000) 0.000 4.403 ( 0.000 0.000 0.000) 0.000 4.431 ( 0.000 0.000 0.000) 0.000 4.431 ( 0.000 0.000 0.000) 0.000 4.431 ( 0.000 0.000 0.000) 0.000 4.489 ( 0.000 0.000 0.000) 0.000 4.505 ( 0.000 0.000 0.000) 0.000 4.505 ( 0.000 0.000 0.000) 0.000 4.505 ( 0.000 0.000 0.000) 0.000 4.556 ( 0.000 0.000 0.000) 0.000 4.611 ( 0.000 0.000 0.000) 0.000 4.611 ( 0.000 0.000 0.000) 0.000 4.684 ( 0.000 0.000 0.000) 0.000 4.684 ( 0.000 0.000 0.000) 0.000 4.684 ( 0.000 0.000 0.000) 0.000 4.755 ( 0.000 0.000 0.000) 0.000 4.755 ( 0.000 0.000 0.000) 0.000 4.755 ( 0.000 0.000 0.000) 0.000 7.081 ( 0.000 0.000 0.000) 0.000 7.081 ( 0.000 0.000 0.000) 0.000 7.090 ( 0.000 0.000 0.000) 0.000 7.090 ( 0.000 0.000 0.000) 0.000 7.090 ( 0.000 0.000 0.000) 0.000 7.120 ( 0.000 0.000 0.000) 0.000 7.120 ( 0.000 0.000 0.000) 0.000 7.120 ( 0.000 0.000 0.000) 0.000 8.596 ( 0.000 0.000 0.000) 0.000 8.596 ( 0.000 0.000 0.000) 0.000 8.596 ( 0.000 0.000 0.000) 0.000 8.618 ( 0.000 0.000 0.000) 0.000 8.618 ( 0.000 0.000 0.000) 0.000 8.618 ( 0.000 0.000 0.000) 0.000 8.636 ( 0.000 0.000 0.000) 0.000 8.636 ( 0.000 0.000 0.000) 0.000 9.059 ( 0.000 0.000 0.000) 0.000 9.059 ( 0.000 0.000 0.000) 0.000 9.069 ( 0.000 0.000 0.000) 0.000 9.069 ( 0.000 0.000 0.000) 0.000 9.069 ( 0.000 0.000 0.000) 0.000 9.110 ( 0.000 0.000 0.000) 0.000 9.110 ( 0.000 0.000 0.000) 0.000 9.110 ( 0.000 0.000 0.000) 0.000 10.372 ( 0.000 0.000 0.000) 0.000 10.416 ( 0.000 0.000 0.000) 0.000 10.416 ( 0.000 0.000 0.000) 0.000 10.416 ( 0.000 0.000 0.000) 0.000 10.797 ( 0.000 0.000 0.000) 0.000 10.797 ( 0.000 0.000 0.000) 0.000 10.797 ( 0.000 0.000 0.000) 0.000 10.805 ( 0.000 0.000 0.000) 0.000 10.874 ( 0.000 0.000 0.000) 0.000 10.874 ( 0.000 0.000 0.000) 0.000 10.874 ( 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 10.897 ( 0.000 0.000 0.000) 0.000 10.898 ( 0.000 0.000 0.000) 0.000 10.898 ( 0.000 0.000 0.000) 0.000 10.898 ( 0.000 0.000 0.000) 0.000 10.905 ( 0.000 0.000 0.000) 0.000 10.905 ( 0.000 0.000 0.000) 0.000 10.911 ( 0.000 0.000 0.000) 0.000 10.911 ( 0.000 0.000 0.000) 0.000 10.915 ( 0.000 0.000 0.000) 0.000 10.915 ( 0.000 0.000 0.000) 0.000 10.915 ( 0.000 0.000 0.000) 0.000 13.020 ( 0.000 0.000 0.000) 0.000 13.077 ( 0.000 0.000 0.000) 0.000 13.077 ( 0.000 0.000 0.000) 0.000 13.077 ( 0.000 0.000 0.000) 0.000 14.451 ( 0.000 0.000 0.000) 0.000 14.463 ( 0.000 0.000 0.000) 0.000 14.463 ( 0.000 0.000 0.000) 0.000 14.463 ( 0.000 0.000 0.000) 0.000 14.497 ( 0.000 0.000 0.000) 0.000 14.500 ( 0.000 0.000 0.000) 0.000 14.500 ( 0.000 0.000 0.000) 0.000 14.500 ( 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: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 21.986 0.000 0.000) 21.986 0.494 ( 23.389 0.000 0.000) 23.389 0.836 ( 37.727 0.000 0.000) 37.727 1.017 ( 0.840 0.000 0.000) 0.840 1.140 ( -8.714 0.000 0.000) 8.714 1.198 ( -1.257 0.000 0.000) 1.257 1.241 ( 0.888 0.000 0.000) 0.888 1.286 ( -1.766 0.000 0.000) 1.766 1.300 ( -1.664 0.000 0.000) 1.664 1.314 ( 0.262 0.000 0.000) 0.262 1.383 ( -1.518 0.000 0.000) 1.518 1.392 ( 4.342 0.000 0.000) 4.342 1.397 ( 0.863 0.000 0.000) 0.863 1.447 ( 1.195 0.000 0.000) 1.195 1.468 ( -2.383 0.000 0.000) 2.383 1.471 ( -0.916 0.000 0.000) 0.916 1.485 ( -5.778 0.000 0.000) 5.778 1.641 ( 5.688 0.000 0.000) 5.688 1.662 ( 6.183 0.000 0.000) 6.183 1.721 ( 4.906 0.000 0.000) 4.906 1.800 ( -0.811 0.000 0.000) 0.811 1.849 ( 2.609 0.000 0.000) 2.609 1.864 ( 4.901 0.000 0.000) 4.901 1.888 ( -4.772 0.000 0.000) 4.772 2.003 ( -1.149 0.000 0.000) 1.149 2.051 ( -7.500 0.000 0.000) 7.500 2.096 ( -2.268 0.000 0.000) 2.268 2.126 ( 2.106 0.000 0.000) 2.106 2.144 ( -3.561 0.000 0.000) 3.561 2.150 ( -3.306 0.000 0.000) 3.306 2.192 ( 2.036 0.000 0.000) 2.036 2.222 ( 2.020 0.000 0.000) 2.020 2.242 ( -5.328 0.000 0.000) 5.328 2.269 ( -7.195 0.000 0.000) 7.195 2.273 ( 3.228 0.000 0.000) 3.228 2.339 ( 2.909 0.000 0.000) 2.909 2.365 ( 0.534 0.000 0.000) 0.534 2.405 ( -3.207 0.000 0.000) 3.207 2.479 ( -2.341 0.000 0.000) 2.341 2.535 ( -1.933 0.000 0.000) 1.933 2.549 ( -3.479 0.000 0.000) 3.479 2.571 ( -2.150 0.000 0.000) 2.150 2.591 ( -10.848 0.000 0.000) 10.848 2.599 ( -4.531 0.000 0.000) 4.531 2.620 ( 1.749 0.000 0.000) 1.749 2.632 ( 4.091 0.000 0.000) 4.091 2.657 ( 2.556 0.000 0.000) 2.556 2.659 ( -2.664 0.000 0.000) 2.664 2.669 ( -2.428 0.000 0.000) 2.428 2.670 ( 0.121 0.000 0.000) 0.121 2.709 ( -0.266 0.000 0.000) 0.266 2.733 ( -11.180 0.000 0.000) 11.180 2.754 ( -3.183 0.000 0.000) 3.183 2.766 ( -1.010 0.000 0.000) 1.010 2.779 ( 3.167 0.000 0.000) 3.167 2.786 ( 2.253 0.000 0.000) 2.253 2.804 ( -2.429 0.000 0.000) 2.429 2.839 ( -3.290 0.000 0.000) 3.290 2.845 ( -5.249 0.000 0.000) 5.249 2.876 ( -2.016 0.000 0.000) 2.016 2.898 ( -0.310 0.000 0.000) 0.310 2.911 ( 5.952 0.000 0.000) 5.952 2.925 ( 3.958 0.000 0.000) 3.958 2.953 ( 7.616 0.000 0.000) 7.616 2.984 ( 2.125 0.000 0.000) 2.125 2.995 ( -3.792 0.000 0.000) 3.792 2.999 ( 1.249 0.000 0.000) 1.249 3.020 ( 4.316 0.000 0.000) 4.316 3.094 ( 1.605 0.000 0.000) 1.605 3.116 ( 2.624 0.000 0.000) 2.624 3.149 ( -1.524 0.000 0.000) 1.524 3.161 ( -3.461 0.000 0.000) 3.461 3.216 ( 1.978 0.000 0.000) 1.978 3.271 ( 2.517 0.000 0.000) 2.517 3.323 ( 0.626 0.000 0.000) 0.626 3.339 ( 4.596 0.000 0.000) 4.596 3.342 ( 1.715 0.000 0.000) 1.715 3.444 ( 1.897 0.000 0.000) 1.897 3.470 ( -1.722 0.000 0.000) 1.722 3.477 ( 7.445 0.000 0.000) 7.445 3.505 ( -1.012 0.000 0.000) 1.012 3.518 ( 4.106 0.000 0.000) 4.106 3.527 ( 4.842 0.000 0.000) 4.842 3.557 ( -4.472 0.000 0.000) 4.472 3.570 ( -2.002 0.000 0.000) 2.002 3.648 ( -5.545 0.000 0.000) 5.545 3.655 ( 3.062 0.000 0.000) 3.062 3.719 ( -2.901 0.000 0.000) 2.901 3.749 ( 5.916 0.000 0.000) 5.916 3.756 ( 1.132 0.000 0.000) 1.132 3.796 ( 0.029 0.000 0.000) 0.029 3.801 ( -2.785 0.000 0.000) 2.785 3.808 ( 1.069 0.000 0.000) 1.069 3.820 ( 0.379 0.000 0.000) 0.379 3.853 ( 4.385 0.000 0.000) 4.385 3.860 ( -4.191 0.000 0.000) 4.191 3.904 ( 0.654 0.000 0.000) 0.654 3.909 ( -1.424 0.000 0.000) 1.424 3.922 ( -0.809 0.000 0.000) 0.809 3.927 ( -2.766 0.000 0.000) 2.766 3.980 ( -0.676 0.000 0.000) 0.676 4.003 ( 4.166 0.000 0.000) 4.166 4.055 ( 3.100 0.000 0.000) 3.100 4.059 ( -4.200 0.000 0.000) 4.200 4.084 ( -3.774 0.000 0.000) 3.774 4.106 ( 0.455 0.000 0.000) 0.455 4.117 ( 4.741 0.000 0.000) 4.741 4.119 ( -0.457 0.000 0.000) 0.457 4.140 ( -0.091 0.000 0.000) 0.091 4.152 ( 0.717 0.000 0.000) 0.717 4.169 ( 6.424 0.000 0.000) 6.424 4.241 ( -8.494 0.000 0.000) 8.494 4.280 ( -5.961 0.000 0.000) 5.961 4.322 ( -3.065 0.000 0.000) 3.065 4.332 ( -4.399 0.000 0.000) 4.399 4.458 ( 2.057 0.000 0.000) 2.057 4.463 ( 2.570 0.000 0.000) 2.570 4.504 ( -4.913 0.000 0.000) 4.913 4.505 ( 3.713 0.000 0.000) 3.713 4.513 ( 1.183 0.000 0.000) 1.183 4.535 ( 3.918 0.000 0.000) 3.918 4.539 ( 1.860 0.000 0.000) 1.860 4.574 ( -1.565 0.000 0.000) 1.565 4.595 ( 3.526 0.000 0.000) 3.526 4.617 ( 0.466 0.000 0.000) 0.466 4.639 ( -0.115 0.000 0.000) 0.115 4.665 ( -1.099 0.000 0.000) 1.099 4.678 ( -1.796 0.000 0.000) 1.796 4.723 ( -2.282 0.000 0.000) 2.282 4.730 ( -1.380 0.000 0.000) 1.380 4.837 ( 6.482 0.000 0.000) 6.482 5.088 ( -4.158 0.000 0.000) 4.158 7.083 ( 0.159 0.000 0.000) 0.159 7.087 ( 0.550 0.000 0.000) 0.550 7.089 ( -0.099 0.000 0.000) 0.099 7.093 ( 0.266 0.000 0.000) 0.266 7.094 ( 0.236 0.000 0.000) 0.236 7.114 ( -0.519 0.000 0.000) 0.519 7.117 ( -0.273 0.000 0.000) 0.273 7.117 ( -0.279 0.000 0.000) 0.279 8.598 ( 0.149 0.000 0.000) 0.149 8.598 ( 0.160 0.000 0.000) 0.160 8.602 ( 0.561 0.000 0.000) 0.561 8.615 ( -0.251 0.000 0.000) 0.251 8.615 ( -0.251 0.000 0.000) 0.251 8.621 ( 0.266 0.000 0.000) 0.266 8.630 ( -0.544 0.000 0.000) 0.544 8.634 ( -0.234 0.000 0.000) 0.234 9.060 ( 0.119 0.000 0.000) 0.119 9.067 ( 0.736 0.000 0.000) 0.736 9.067 ( -0.161 0.000 0.000) 0.161 9.074 ( 0.388 0.000 0.000) 0.388 9.074 ( 0.388 0.000 0.000) 0.388 9.103 ( -0.668 0.000 0.000) 0.668 9.106 ( -0.372 0.000 0.000) 0.372 9.106 ( -0.391 0.000 0.000) 0.391 10.377 ( 0.447 0.000 0.000) 0.447 10.407 ( -0.765 0.000 0.000) 0.765 10.422 ( 0.587 0.000 0.000) 0.587 10.461 ( -0.996 0.000 0.000) 0.996 10.797 ( 0.069 0.000 0.000) 0.069 10.798 ( 0.081 0.000 0.000) 0.081 10.799 ( 0.174 0.000 0.000) 0.174 10.805 ( -0.060 0.000 0.000) 0.060 10.874 ( 0.012 0.000 0.000) 0.012 10.874 ( 0.025 0.000 0.000) 0.025 10.878 ( 0.340 0.000 0.000) 0.340 10.885 ( -0.563 0.000 0.000) 0.563 10.887 ( -0.608 0.000 0.000) 0.608 10.897 ( -0.494 0.000 0.000) 0.494 10.898 ( 0.148 0.000 0.000) 0.148 10.904 ( 0.422 0.000 0.000) 0.422 10.907 ( 0.292 0.000 0.000) 0.292 10.907 ( 0.152 0.000 0.000) 0.152 10.909 ( -0.249 0.000 0.000) 0.249 10.914 ( 0.073 0.000 0.000) 0.073 10.915 ( 0.473 0.000 0.000) 0.473 10.916 ( 0.130 0.000 0.000) 0.130 10.917 ( 0.218 0.000 0.000) 0.218 10.926 ( -0.242 0.000 0.000) 0.242 13.030 ( 0.892 0.000 0.000) 0.892 13.070 ( -0.686 0.000 0.000) 0.686 13.089 ( 1.144 0.000 0.000) 1.144 13.153 ( -1.347 0.000 0.000) 1.347 14.454 ( 0.238 0.000 0.000) 0.238 14.462 ( -0.084 0.000 0.000) 0.084 14.463 ( -0.011 0.000 0.000) 0.011 14.463 ( -0.011 0.000 0.000) 0.011 14.498 ( 0.085 0.000 0.000) 0.085 14.500 ( -0.025 0.000 0.000) 0.025 14.500 ( -0.024 0.000 0.000) 0.024 14.500 ( -0.004 0.000 0.000) 0.004 ======================= Grid point 2 (3/11) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( -17.396 0.000 0.000) 17.396 0.863 ( 17.396 0.000 0.000) 17.396 0.899 ( -14.752 0.000 0.000) 14.752 0.899 ( 14.752 0.000 0.000) 14.752 1.214 ( -3.132 0.000 0.000) 3.132 1.214 ( 3.132 0.000 0.000) 3.132 1.259 ( -0.701 0.000 0.000) 0.701 1.259 ( 0.701 0.000 0.000) 0.701 1.334 ( -2.537 0.000 0.000) 2.537 1.334 ( 2.537 0.000 0.000) 2.537 1.353 ( -9.685 0.000 0.000) 9.685 1.353 ( 9.685 0.000 0.000) 9.685 1.423 ( -0.629 0.000 0.000) 0.629 1.423 ( 0.629 0.000 0.000) 0.629 1.449 ( -1.160 0.000 0.000) 1.160 1.449 ( 1.160 0.000 0.000) 1.160 1.695 ( -13.231 0.000 0.000) 13.231 1.695 ( 13.231 0.000 0.000) 13.231 1.771 ( -6.874 0.000 0.000) 6.874 1.771 ( 6.874 0.000 0.000) 6.874 1.778 ( -5.683 0.000 0.000) 5.683 1.778 ( 5.683 0.000 0.000) 5.683 1.866 ( -4.775 0.000 0.000) 4.775 1.866 ( 4.775 0.000 0.000) 4.775 2.009 ( -7.685 0.000 0.000) 7.685 2.009 ( 7.685 0.000 0.000) 7.685 2.011 ( -8.438 0.000 0.000) 8.438 2.011 ( 8.438 0.000 0.000) 8.438 2.128 ( -6.820 0.000 0.000) 6.820 2.128 ( 6.820 0.000 0.000) 6.820 2.178 ( -1.791 0.000 0.000) 1.791 2.178 ( 1.791 0.000 0.000) 1.791 2.255 ( -4.537 0.000 0.000) 4.537 2.255 ( 4.537 0.000 0.000) 4.537 2.322 ( -8.168 0.000 0.000) 8.168 2.322 ( 8.168 0.000 0.000) 8.168 2.395 ( -9.705 0.000 0.000) 9.705 2.395 ( 9.705 0.000 0.000) 9.705 2.418 ( -0.155 0.000 0.000) 0.155 2.418 ( 0.155 0.000 0.000) 0.155 2.467 ( -0.461 0.000 0.000) 0.461 2.467 ( 0.461 0.000 0.000) 0.461 2.576 ( -0.268 0.000 0.000) 0.268 2.576 ( 0.268 0.000 0.000) 0.268 2.635 ( -0.013 0.000 0.000) 0.013 2.635 ( 0.013 0.000 0.000) 0.013 2.646 ( -3.773 0.000 0.000) 3.773 2.646 ( 3.773 0.000 0.000) 3.773 2.669 ( -1.799 0.000 0.000) 1.799 2.669 ( 1.799 0.000 0.000) 1.799 2.682 ( -2.437 0.000 0.000) 2.437 2.682 ( 2.437 0.000 0.000) 2.437 2.753 ( -4.378 0.000 0.000) 4.378 2.753 ( 4.378 0.000 0.000) 4.378 2.759 ( -2.753 0.000 0.000) 2.753 2.759 ( 2.753 0.000 0.000) 2.753 2.835 ( -2.279 0.000 0.000) 2.279 2.835 ( 2.279 0.000 0.000) 2.279 2.849 ( -0.289 0.000 0.000) 0.289 2.849 ( 0.289 0.000 0.000) 0.289 2.905 ( -4.528 0.000 0.000) 4.528 2.905 ( 4.528 0.000 0.000) 4.528 2.983 ( -1.976 0.000 0.000) 1.976 2.983 ( 1.976 0.000 0.000) 1.976 2.996 ( -1.778 0.000 0.000) 1.778 2.996 ( 1.778 0.000 0.000) 1.778 3.095 ( -2.579 0.000 0.000) 2.579 3.095 ( 2.579 0.000 0.000) 2.579 3.097 ( -4.880 0.000 0.000) 4.880 3.097 ( 4.880 0.000 0.000) 4.880 3.135 ( -1.159 0.000 0.000) 1.159 3.135 ( 1.159 0.000 0.000) 1.159 3.271 ( -2.822 0.000 0.000) 2.822 3.271 ( 2.822 0.000 0.000) 2.822 3.318 ( -0.628 0.000 0.000) 0.628 3.318 ( 0.628 0.000 0.000) 0.628 3.435 ( -2.911 0.000 0.000) 2.911 3.435 ( 2.911 0.000 0.000) 2.911 3.502 ( -0.062 0.000 0.000) 0.062 3.502 ( 0.062 0.000 0.000) 0.062 3.503 ( -2.914 0.000 0.000) 2.914 3.503 ( 2.914 0.000 0.000) 2.914 3.585 ( -7.120 0.000 0.000) 7.120 3.585 ( 7.120 0.000 0.000) 7.120 3.631 ( -1.208 0.000 0.000) 1.208 3.631 ( 1.208 0.000 0.000) 1.208 3.660 ( -4.342 0.000 0.000) 4.342 3.660 ( 4.342 0.000 0.000) 4.342 3.749 ( -1.869 0.000 0.000) 1.869 3.749 ( 1.869 0.000 0.000) 1.869 3.774 ( -2.220 0.000 0.000) 2.220 3.774 ( 2.220 0.000 0.000) 2.220 3.805 ( -1.426 0.000 0.000) 1.426 3.805 ( 1.426 0.000 0.000) 1.426 3.863 ( -2.524 0.000 0.000) 2.524 3.863 ( 2.524 0.000 0.000) 2.524 3.922 ( -0.280 0.000 0.000) 0.280 3.922 ( 0.280 0.000 0.000) 0.280 3.946 ( -5.397 0.000 0.000) 5.397 3.946 ( 5.397 0.000 0.000) 5.397 3.977 ( -6.052 0.000 0.000) 6.052 3.977 ( 6.052 0.000 0.000) 6.052 4.058 ( -5.566 0.000 0.000) 5.566 4.058 ( 5.566 0.000 0.000) 5.566 4.098 ( -3.024 0.000 0.000) 3.024 4.098 ( 3.024 0.000 0.000) 3.024 4.107 ( -0.359 0.000 0.000) 0.359 4.107 ( 0.359 0.000 0.000) 0.359 4.154 ( -0.600 0.000 0.000) 0.600 4.154 ( 0.600 0.000 0.000) 0.600 4.155 ( -5.614 0.000 0.000) 5.614 4.155 ( 5.614 0.000 0.000) 5.614 4.285 ( -0.010 0.000 0.000) 0.010 4.285 ( 0.010 0.000 0.000) 0.010 4.369 ( -8.702 0.000 0.000) 8.702 4.369 ( 8.702 0.000 0.000) 8.702 4.491 ( -0.497 0.000 0.000) 0.497 4.491 ( 0.497 0.000 0.000) 0.497 4.541 ( -1.653 0.000 0.000) 1.653 4.541 ( 1.653 0.000 0.000) 1.653 4.581 ( -0.786 0.000 0.000) 0.786 4.581 ( 0.786 0.000 0.000) 0.786 4.600 ( -2.456 0.000 0.000) 2.456 4.600 ( 2.456 0.000 0.000) 2.456 4.604 ( -2.786 0.000 0.000) 2.786 4.604 ( 2.786 0.000 0.000) 2.786 4.643 ( -1.009 0.000 0.000) 1.009 4.643 ( 1.009 0.000 0.000) 1.009 4.714 ( -0.832 0.000 0.000) 0.832 4.714 ( 0.832 0.000 0.000) 0.832 4.976 ( -6.672 0.000 0.000) 6.672 4.976 ( 6.672 0.000 0.000) 6.672 7.086 ( -0.186 0.000 0.000) 0.186 7.086 ( 0.186 0.000 0.000) 0.186 7.098 ( -0.003 0.000 0.000) 0.003 7.098 ( 0.003 0.000 0.000) 0.003 7.101 ( -0.752 0.000 0.000) 0.752 7.101 ( 0.752 0.000 0.000) 0.752 7.113 ( -0.020 0.000 0.000) 0.020 7.113 ( 0.020 0.000 0.000) 0.020 8.600 ( -0.016 0.000 0.000) 0.016 8.600 ( 0.016 0.000 0.000) 0.016 8.611 ( -0.009 0.000 0.000) 0.009 8.611 ( 0.009 0.000 0.000) 0.009 8.616 ( -0.788 0.000 0.000) 0.788 8.616 ( 0.788 0.000 0.000) 0.788 8.628 ( -0.354 0.000 0.000) 0.354 8.628 ( 0.354 0.000 0.000) 0.354 9.064 ( -0.194 0.000 0.000) 0.194 9.064 ( 0.194 0.000 0.000) 0.194 9.080 ( -0.002 0.000 0.000) 0.002 9.080 ( 0.002 0.000 0.000) 0.002 9.085 ( -0.985 0.000 0.000) 0.985 9.085 ( 0.985 0.000 0.000) 0.985 9.100 ( -0.010 0.000 0.000) 0.010 9.100 ( 0.010 0.000 0.000) 0.010 10.390 ( -0.830 0.000 0.000) 0.830 10.390 ( 0.830 0.000 0.000) 0.830 10.439 ( -1.085 0.000 0.000) 1.085 10.439 ( 1.085 0.000 0.000) 1.085 10.799 ( -0.017 0.000 0.000) 0.017 10.799 ( 0.017 0.000 0.000) 0.017 10.803 ( -0.186 0.000 0.000) 0.186 10.803 ( 0.186 0.000 0.000) 0.186 10.876 ( -0.225 0.000 0.000) 0.225 10.876 ( 0.225 0.000 0.000) 0.225 10.877 ( -0.247 0.000 0.000) 0.247 10.877 ( 0.247 0.000 0.000) 0.247 10.887 ( -0.525 0.000 0.000) 0.525 10.887 ( 0.525 0.000 0.000) 0.525 10.903 ( -0.296 0.000 0.000) 0.296 10.903 ( 0.296 0.000 0.000) 0.296 10.910 ( -0.029 0.000 0.000) 0.029 10.910 ( 0.029 0.000 0.000) 0.029 10.912 ( -0.294 0.000 0.000) 0.294 10.912 ( 0.294 0.000 0.000) 0.294 10.920 ( -0.174 0.000 0.000) 0.174 10.920 ( 0.127 0.000 0.000) 0.127 10.920 ( -0.127 0.000 0.000) 0.127 10.920 ( 0.174 0.000 0.000) 0.174 13.051 ( -1.108 0.000 0.000) 1.108 13.051 ( 1.108 0.000 0.000) 1.108 13.120 ( -1.748 0.000 0.000) 1.748 13.120 ( 1.748 0.000 0.000) 1.748 14.459 ( -0.223 0.000 0.000) 0.223 14.459 ( 0.223 0.000 0.000) 0.223 14.463 ( -0.000 0.000 0.000) 0.000 14.463 ( 0.000 0.000 0.000) 0.000 14.499 ( -0.050 0.000 0.000) 0.050 14.499 ( 0.017 0.000 0.000) 0.017 14.499 ( -0.017 0.000 0.000) 0.017 14.499 ( 0.050 0.000 0.000) 0.050 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 13.628 15.864 0.000) 20.914 0.718 ( 16.191 14.577 0.000) 21.786 1.038 ( 1.119 -0.130 0.000) 1.126 1.075 ( 15.730 14.845 0.000) 21.629 1.122 ( 1.368 -1.140 0.000) 1.780 1.149 ( -2.811 -3.502 0.000) 4.491 1.172 ( -4.584 0.020 0.000) 4.584 1.251 ( -0.787 4.104 0.000) 4.179 1.303 ( 0.246 -1.759 0.000) 1.776 1.323 ( 2.096 1.959 0.000) 2.869 1.346 ( 0.661 -1.818 0.000) 1.934 1.416 ( 1.391 3.193 0.000) 3.483 1.417 ( -0.216 1.825 0.000) 1.838 1.460 ( 2.452 -1.684 0.000) 2.974 1.466 ( 0.479 -0.391 0.000) 0.618 1.548 ( 1.141 -2.591 0.000) 2.831 1.575 ( -2.834 1.396 0.000) 3.159 1.612 ( -5.628 3.507 0.000) 6.631 1.651 ( 8.128 1.443 0.000) 8.255 1.783 ( 10.800 3.767 0.000) 11.438 1.798 ( -3.236 -0.709 0.000) 3.312 1.855 ( 1.511 0.496 0.000) 1.590 1.873 ( 3.960 1.749 0.000) 4.329 1.905 ( -0.174 1.213 0.000) 1.226 1.992 ( -5.933 -3.519 0.000) 6.898 2.026 ( -0.136 1.450 0.000) 1.456 2.071 ( -6.105 -1.242 0.000) 6.230 2.107 ( -3.292 3.745 0.000) 4.986 2.118 ( 5.819 -3.888 0.000) 6.999 2.162 ( 3.050 -2.409 0.000) 3.887 2.202 ( -4.026 2.055 0.000) 4.520 2.214 ( 0.659 -1.436 0.000) 1.580 2.228 ( -0.949 -4.386 0.000) 4.488 2.291 ( 2.287 4.121 0.000) 4.713 2.293 ( -6.054 -4.088 0.000) 7.305 2.316 ( -5.342 3.054 0.000) 6.153 2.323 ( 4.942 -3.188 0.000) 5.881 2.366 ( -1.548 -0.273 0.000) 1.572 2.447 ( -4.000 -5.166 0.000) 6.534 2.481 ( -0.240 0.648 0.000) 0.691 2.535 ( -5.392 -0.866 0.000) 5.461 2.555 ( -3.823 -2.843 0.000) 4.764 2.566 ( -4.317 -0.560 0.000) 4.353 2.570 ( -1.397 -5.767 0.000) 5.934 2.613 ( 0.301 2.627 0.000) 2.644 2.626 ( 1.812 0.874 0.000) 2.012 2.658 ( -2.312 -3.129 0.000) 3.891 2.662 ( 2.231 -6.308 0.000) 6.691 2.682 ( -3.485 -6.205 0.000) 7.116 2.696 ( -0.325 1.525 0.000) 1.559 2.701 ( 1.812 2.811 0.000) 3.345 2.718 ( 4.575 -2.668 0.000) 5.296 2.760 ( -0.360 -4.606 0.000) 4.621 2.767 ( -1.323 0.863 0.000) 1.580 2.778 ( -1.712 2.193 0.000) 2.782 2.784 ( 0.756 -1.117 0.000) 1.349 2.798 ( -3.914 1.807 0.000) 4.311 2.829 ( 1.298 -2.018 0.000) 2.400 2.832 ( -6.008 -0.389 0.000) 6.021 2.846 ( -1.529 1.018 0.000) 1.837 2.869 ( 1.137 -4.578 0.000) 4.717 2.892 ( -1.463 3.842 0.000) 4.112 2.933 ( 2.624 0.208 0.000) 2.632 2.955 ( -2.342 3.629 0.000) 4.319 2.971 ( 0.147 -0.204 0.000) 0.252 2.988 ( 1.457 0.214 0.000) 1.473 3.026 ( 3.142 -4.549 0.000) 5.528 3.038 ( 0.140 5.262 0.000) 5.264 3.054 ( 2.339 2.089 0.000) 3.136 3.119 ( 0.960 -0.480 0.000) 1.074 3.141 ( 0.566 -1.119 0.000) 1.254 3.233 ( -3.743 2.436 0.000) 4.466 3.251 ( 3.485 0.052 0.000) 3.486 3.259 ( 1.808 4.643 0.000) 4.983 3.318 ( 3.345 -1.551 0.000) 3.687 3.330 ( -2.236 -2.312 0.000) 3.216 3.380 ( 3.395 3.576 0.000) 4.930 3.422 ( -1.676 -0.910 0.000) 1.907 3.454 ( -1.069 0.664 0.000) 1.259 3.478 ( -1.074 -2.181 0.000) 2.432 3.491 ( 3.234 1.647 0.000) 3.630 3.551 ( 1.294 0.725 0.000) 1.483 3.559 ( 1.622 1.980 0.000) 2.560 3.571 ( -3.203 -0.521 0.000) 3.245 3.585 ( 2.540 3.535 0.000) 4.353 3.634 ( -1.918 -0.854 0.000) 2.100 3.678 ( 0.528 -2.071 0.000) 2.138 3.699 ( -1.623 -3.529 0.000) 3.885 3.710 ( -2.079 0.415 0.000) 2.120 3.732 ( -0.087 0.721 0.000) 0.726 3.766 ( 1.858 -2.184 0.000) 2.867 3.800 ( 1.208 -0.563 0.000) 1.332 3.818 ( -2.395 1.681 0.000) 2.926 3.826 ( -0.124 0.157 0.000) 0.200 3.858 ( 0.132 3.355 0.000) 3.358 3.885 ( 0.228 1.153 0.000) 1.175 3.886 ( -0.685 -2.626 0.000) 2.714 3.928 ( 2.104 2.811 0.000) 3.511 3.960 ( 2.314 -2.948 0.000) 3.748 3.968 ( 2.698 0.966 0.000) 2.866 3.977 ( -0.276 4.910 0.000) 4.918 4.037 ( 1.267 -0.814 0.000) 1.506 4.053 ( -1.257 -0.635 0.000) 1.408 4.064 ( -0.699 -3.266 0.000) 3.340 4.088 ( -1.418 2.291 0.000) 2.695 4.097 ( 2.417 -1.510 0.000) 2.850 4.112 ( -0.200 -0.750 0.000) 0.777 4.126 ( -2.172 2.199 0.000) 3.090 4.139 ( 0.531 -1.527 0.000) 1.617 4.144 ( -0.472 -0.534 0.000) 0.713 4.164 ( -0.306 5.491 0.000) 5.500 4.173 ( 0.413 -2.782 0.000) 2.812 4.317 ( 4.724 -8.973 0.000) 10.141 4.319 ( -3.240 3.238 0.000) 4.581 4.381 ( -5.369 1.679 0.000) 5.625 4.389 ( 0.334 1.630 0.000) 1.664 4.430 ( -0.084 1.044 0.000) 1.047 4.491 ( -4.317 -2.778 0.000) 5.133 4.516 ( 3.531 0.452 0.000) 3.560 4.539 ( 3.285 -1.205 0.000) 3.499 4.550 ( 0.406 1.882 0.000) 1.926 4.554 ( 0.672 1.120 0.000) 1.306 4.577 ( -1.384 -0.282 0.000) 1.413 4.598 ( 0.393 0.570 0.000) 0.692 4.602 ( 0.781 0.211 0.000) 0.809 4.659 ( -0.201 0.360 0.000) 0.413 4.660 ( 0.695 0.180 0.000) 0.718 4.664 ( -0.262 0.061 0.000) 0.269 4.728 ( 0.423 0.384 0.000) 0.572 4.786 ( 4.810 -4.282 0.000) 6.440 4.810 ( -2.450 5.577 0.000) 6.092 5.034 ( -4.950 -4.323 0.000) 6.572 7.085 ( 0.001 0.125 0.000) 0.125 7.087 ( 0.315 -0.024 0.000) 0.316 7.089 ( -0.192 0.109 0.000) 0.221 7.096 ( 0.437 0.286 0.000) 0.522 7.098 ( 0.198 0.177 0.000) 0.265 7.109 ( -0.512 -0.219 0.000) 0.557 7.113 ( -0.094 -0.334 0.000) 0.347 7.117 ( -0.148 -0.119 0.000) 0.190 8.599 ( 0.177 0.125 0.000) 0.217 8.603 ( 0.077 0.488 0.000) 0.494 8.604 ( 0.471 0.108 0.000) 0.483 8.613 ( -0.094 -0.136 0.000) 0.165 8.617 ( -0.327 0.172 0.000) 0.369 8.618 ( 0.244 -0.223 0.000) 0.331 8.627 ( -0.400 -0.266 0.000) 0.480 8.629 ( -0.245 -0.361 0.000) 0.436 9.065 ( 0.267 0.253 0.000) 0.368 9.069 ( 0.390 0.202 0.000) 0.439 9.071 ( -0.139 0.377 0.000) 0.402 9.073 ( 0.426 0.069 0.000) 0.431 9.077 ( 0.259 0.308 0.000) 0.403 9.098 ( -0.643 -0.394 0.000) 0.755 9.100 ( -0.284 -0.571 0.000) 0.638 9.102 ( -0.387 -0.359 0.000) 0.528 10.380 ( 0.389 0.389 0.000) 0.550 10.411 ( -0.873 0.409 0.000) 0.964 10.411 ( 0.412 -0.886 0.000) 0.977 10.444 ( -1.145 -1.117 0.000) 1.600 10.798 ( 0.114 0.110 0.000) 0.158 10.800 ( 0.203 0.099 0.000) 0.226 10.802 ( 0.099 0.196 0.000) 0.219 10.806 ( 0.023 0.023 0.000) 0.033 10.873 ( 0.040 -0.032 0.000) 0.051 10.878 ( -0.005 0.241 0.000) 0.241 10.879 ( 0.303 0.093 0.000) 0.317 10.883 ( -0.122 -0.374 0.000) 0.393 10.885 ( -0.582 -0.052 0.000) 0.584 10.890 ( 0.239 -0.432 0.000) 0.494 10.897 ( -0.238 0.085 0.000) 0.253 10.901 ( -0.422 -0.194 0.000) 0.464 10.903 ( -0.019 0.099 0.000) 0.101 10.907 ( 0.000 -0.242 0.000) 0.242 10.909 ( -0.010 -0.059 0.000) 0.060 10.913 ( -0.116 -0.209 0.000) 0.239 10.920 ( 0.357 0.452 0.000) 0.575 10.922 ( 0.402 0.493 0.000) 0.636 10.923 ( 0.384 0.330 0.000) 0.506 10.932 ( 0.102 0.110 0.000) 0.150 13.040 ( 0.930 0.915 0.000) 1.304 13.081 ( 1.070 -0.740 0.000) 1.301 13.083 ( -0.698 1.103 0.000) 1.305 13.140 ( -1.215 -1.191 0.000) 1.702 14.456 ( 0.182 0.185 0.000) 0.260 14.462 ( -0.059 0.006 0.000) 0.059 14.462 ( 0.016 -0.054 0.000) 0.056 14.463 ( -0.004 -0.003 0.000) 0.005 14.498 ( 0.058 0.061 0.000) 0.084 14.500 ( -0.010 -0.008 0.000) 0.013 14.500 ( -0.009 0.009 0.000) 0.013 14.500 ( 0.013 -0.009 0.000) 0.016 ======================= Grid point 7 (5/11) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( -5.931 6.618 0.000) 8.886 0.920 ( 5.931 6.618 0.000) 8.886 1.003 ( -1.001 1.825 0.000) 2.081 1.003 ( 1.001 1.825 0.000) 2.081 1.152 ( -1.571 -1.795 0.000) 2.385 1.152 ( 1.571 -1.795 0.000) 2.385 1.263 ( -5.581 4.964 0.000) 7.470 1.263 ( 5.581 4.964 0.000) 7.470 1.326 ( -3.290 -1.111 0.000) 3.472 1.326 ( 3.290 -1.111 0.000) 3.472 1.346 ( -1.570 2.361 0.000) 2.835 1.346 ( 1.570 2.361 0.000) 2.835 1.443 ( -1.213 0.207 0.000) 1.230 1.443 ( 1.213 0.207 0.000) 1.230 1.522 ( -1.409 2.676 0.000) 3.024 1.522 ( 1.409 2.676 0.000) 3.024 1.656 ( -0.693 -3.770 0.000) 3.833 1.656 ( 0.693 -3.770 0.000) 3.833 1.762 ( -2.894 -4.111 0.000) 5.028 1.762 ( 2.894 -4.111 0.000) 5.028 1.882 ( -1.586 0.312 0.000) 1.617 1.882 ( 1.586 0.312 0.000) 1.617 1.912 ( -9.006 10.120 0.000) 13.548 1.912 ( 9.006 10.120 0.000) 13.548 1.982 ( -4.946 0.187 0.000) 4.950 1.982 ( 4.946 0.187 0.000) 4.950 2.026 ( -11.621 4.558 0.000) 12.483 2.026 ( 11.621 4.558 0.000) 12.483 2.101 ( -8.267 2.464 0.000) 8.627 2.101 ( 8.267 2.464 0.000) 8.627 2.215 ( -0.830 -3.526 0.000) 3.622 2.215 ( 0.830 -3.526 0.000) 3.622 2.239 ( -4.586 -7.969 0.000) 9.194 2.239 ( 4.586 -7.969 0.000) 9.194 2.281 ( -6.149 4.029 0.000) 7.351 2.281 ( 6.149 4.029 0.000) 7.351 2.356 ( -5.946 -0.538 0.000) 5.970 2.356 ( 5.946 -0.538 0.000) 5.970 2.438 ( -0.884 0.209 0.000) 0.909 2.438 ( 0.884 0.209 0.000) 0.909 2.458 ( -4.971 -1.062 0.000) 5.084 2.458 ( 4.971 -1.062 0.000) 5.084 2.551 ( -0.107 -0.849 0.000) 0.856 2.551 ( 0.107 -0.849 0.000) 0.856 2.602 ( -2.357 -3.562 0.000) 4.271 2.602 ( 2.357 -3.562 0.000) 4.271 2.648 ( -0.884 2.321 0.000) 2.483 2.648 ( 0.884 2.321 0.000) 2.483 2.669 ( -0.084 -2.324 0.000) 2.326 2.669 ( 0.084 -2.324 0.000) 2.326 2.717 ( -0.466 -0.077 0.000) 0.472 2.717 ( 0.466 -0.077 0.000) 0.472 2.768 ( -0.734 1.067 0.000) 1.295 2.768 ( 0.734 1.067 0.000) 1.295 2.792 ( -1.414 -2.099 0.000) 2.531 2.792 ( 1.414 -2.099 0.000) 2.531 2.816 ( -1.861 1.551 0.000) 2.423 2.816 ( 1.861 1.551 0.000) 2.423 2.824 ( -1.871 0.510 0.000) 1.939 2.824 ( 1.871 0.510 0.000) 1.939 2.884 ( -0.006 -3.828 0.000) 3.828 2.884 ( 0.006 -3.828 0.000) 3.828 2.935 ( -1.621 -0.709 0.000) 1.769 2.935 ( 1.621 -0.709 0.000) 1.769 2.996 ( -1.076 1.699 0.000) 2.011 2.996 ( 1.076 1.699 0.000) 2.011 3.057 ( -1.819 1.642 0.000) 2.450 3.057 ( 1.819 1.642 0.000) 2.450 3.092 ( -3.108 -5.209 0.000) 6.065 3.092 ( 3.108 -5.209 0.000) 6.065 3.194 ( -3.455 -1.907 0.000) 3.947 3.194 ( 3.455 -1.907 0.000) 3.947 3.263 ( -1.191 3.090 0.000) 3.312 3.263 ( 1.191 3.090 0.000) 3.312 3.326 ( -0.849 0.086 0.000) 0.853 3.326 ( 0.849 0.086 0.000) 0.853 3.432 ( -0.405 -0.714 0.000) 0.821 3.432 ( 0.405 -0.714 0.000) 0.821 3.469 ( -4.910 0.213 0.000) 4.915 3.469 ( 4.910 0.213 0.000) 4.915 3.526 ( -1.773 -0.417 0.000) 1.821 3.526 ( 1.773 -0.417 0.000) 1.821 3.538 ( -4.673 -1.221 0.000) 4.830 3.538 ( 4.673 -1.221 0.000) 4.830 3.619 ( -0.281 -0.091 0.000) 0.296 3.619 ( 0.281 -0.091 0.000) 0.296 3.681 ( -0.736 -4.635 0.000) 4.693 3.681 ( 0.736 -4.635 0.000) 4.693 3.739 ( -3.320 4.056 0.000) 5.241 3.739 ( 3.320 4.056 0.000) 5.241 3.766 ( -2.825 1.436 0.000) 3.169 3.766 ( 2.825 1.436 0.000) 3.169 3.823 ( -3.873 -0.623 0.000) 3.923 3.823 ( 3.873 -0.623 0.000) 3.923 3.857 ( -1.654 2.131 0.000) 2.698 3.857 ( 1.654 2.131 0.000) 2.698 3.944 ( -3.779 -0.438 0.000) 3.805 3.944 ( 3.779 -0.438 0.000) 3.805 3.984 ( -3.090 2.922 0.000) 4.252 3.984 ( 3.090 2.922 0.000) 4.252 4.000 ( -3.497 2.019 0.000) 4.038 4.000 ( 3.497 2.019 0.000) 4.038 4.031 ( -2.053 -3.843 0.000) 4.357 4.031 ( 2.053 -3.843 0.000) 4.357 4.086 ( -0.496 0.397 0.000) 0.635 4.086 ( 0.496 0.397 0.000) 0.635 4.117 ( -0.743 -0.326 0.000) 0.812 4.117 ( 0.743 -0.326 0.000) 0.812 4.149 ( -0.208 0.902 0.000) 0.926 4.149 ( 0.208 0.902 0.000) 0.926 4.191 ( -4.556 2.176 0.000) 5.049 4.191 ( 4.556 2.176 0.000) 5.049 4.294 ( -2.780 -2.118 0.000) 3.495 4.294 ( 2.780 -2.118 0.000) 3.495 4.377 ( -1.504 4.694 0.000) 4.930 4.377 ( 1.504 4.694 0.000) 4.930 4.449 ( -1.994 -6.792 0.000) 7.079 4.449 ( 1.994 -6.792 0.000) 7.079 4.525 ( -1.857 2.214 0.000) 2.890 4.525 ( 1.857 2.214 0.000) 2.890 4.563 ( -0.314 -1.448 0.000) 1.482 4.563 ( 0.314 -1.448 0.000) 1.482 4.614 ( -1.027 1.177 0.000) 1.562 4.614 ( 1.027 1.177 0.000) 1.562 4.625 ( -2.960 0.265 0.000) 2.972 4.625 ( 2.960 0.265 0.000) 2.972 4.665 ( -0.342 2.314 0.000) 2.339 4.665 ( 0.342 2.314 0.000) 2.339 4.757 ( -2.240 2.656 0.000) 3.474 4.757 ( 2.240 2.656 0.000) 3.474 4.908 ( -6.901 -5.503 0.000) 8.826 4.908 ( 6.901 -5.503 0.000) 8.826 7.086 ( -0.133 0.017 0.000) 0.134 7.086 ( 0.133 0.017 0.000) 0.134 7.096 ( -0.519 -0.380 0.000) 0.643 7.096 ( 0.519 -0.380 0.000) 0.643 7.102 ( -0.087 0.375 0.000) 0.385 7.102 ( 0.087 0.375 0.000) 0.385 7.113 ( -0.179 -0.031 0.000) 0.182 7.113 ( 0.179 -0.031 0.000) 0.182 8.603 ( -0.163 0.257 0.000) 0.304 8.603 ( 0.163 0.257 0.000) 0.304 8.611 ( -0.152 -0.018 0.000) 0.153 8.611 ( 0.152 -0.018 0.000) 0.153 8.617 ( -0.574 0.034 0.000) 0.576 8.617 ( 0.574 0.034 0.000) 0.576 8.624 ( -0.298 -0.298 0.000) 0.422 8.624 ( 0.298 -0.298 0.000) 0.422 9.068 ( -0.161 0.428 0.000) 0.458 9.068 ( 0.161 0.428 0.000) 0.458 9.080 ( -0.187 0.080 0.000) 0.203 9.080 ( 0.187 0.080 0.000) 0.203 9.083 ( -0.776 -0.219 0.000) 0.806 9.083 ( 0.776 -0.219 0.000) 0.806 9.095 ( -0.045 -0.421 0.000) 0.424 9.095 ( 0.045 -0.421 0.000) 0.424 10.393 ( -0.813 0.303 0.000) 0.867 10.393 ( 0.813 0.303 0.000) 0.867 10.424 ( -0.828 -1.157 0.000) 1.423 10.424 ( 0.828 -1.157 0.000) 1.423 10.801 ( -0.124 0.191 0.000) 0.228 10.801 ( 0.124 0.191 0.000) 0.228 10.804 ( -0.157 0.114 0.000) 0.194 10.804 ( 0.157 0.114 0.000) 0.194 10.876 ( -0.290 -0.026 0.000) 0.291 10.876 ( 0.290 -0.026 0.000) 0.291 10.879 ( -0.120 0.034 0.000) 0.125 10.879 ( 0.120 0.034 0.000) 0.125 10.889 ( -0.481 0.160 0.000) 0.507 10.889 ( 0.481 0.160 0.000) 0.507 10.895 ( -0.257 -0.323 0.000) 0.413 10.895 ( 0.257 -0.323 0.000) 0.413 10.905 ( -0.188 -0.295 0.000) 0.350 10.905 ( 0.188 -0.295 0.000) 0.350 10.910 ( -0.100 -0.171 0.000) 0.198 10.910 ( 0.100 -0.171 0.000) 0.198 10.925 ( -0.089 0.497 0.000) 0.505 10.925 ( 0.089 0.497 0.000) 0.505 10.929 ( -0.266 0.370 0.000) 0.456 10.929 ( 0.266 0.370 0.000) 0.456 13.063 ( -1.189 1.010 0.000) 1.560 13.063 ( 1.189 1.010 0.000) 1.560 13.110 ( -1.598 -0.923 0.000) 1.846 13.110 ( 1.598 -0.923 0.000) 1.846 14.460 ( -0.161 0.077 0.000) 0.178 14.460 ( 0.161 0.077 0.000) 0.178 14.463 ( -0.010 -0.010 0.000) 0.014 14.463 ( 0.010 -0.010 0.000) 0.014 14.499 ( -0.020 0.019 0.000) 0.028 14.499 ( 0.020 0.019 0.000) 0.028 14.500 ( -0.019 0.019 0.000) 0.026 14.500 ( 0.019 0.019 0.000) 0.026 ======================= Grid point 12 (6/11) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 3.691 -9.793 0.000) 10.465 0.950 ( 3.691 9.793 0.000) 10.465 0.979 ( 6.266 -10.355 0.000) 12.104 0.979 ( 6.266 10.355 0.000) 12.104 1.173 ( -0.498 -6.544 0.000) 6.563 1.173 ( -0.498 6.544 0.000) 6.563 1.174 ( -1.293 -1.122 0.000) 1.711 1.174 ( -1.293 1.122 0.000) 1.711 1.374 ( -0.445 -2.973 0.000) 3.006 1.374 ( -0.445 2.973 0.000) 3.006 1.416 ( 3.689 -3.615 0.000) 5.165 1.416 ( 3.689 3.615 0.000) 5.165 1.463 ( 2.249 -1.858 0.000) 2.918 1.463 ( 2.249 1.858 0.000) 2.918 1.467 ( 4.208 -3.212 0.000) 5.293 1.467 ( 4.208 3.212 0.000) 5.293 1.695 ( -7.220 -7.530 0.000) 10.433 1.695 ( -7.220 7.530 0.000) 10.433 1.698 ( -5.531 -4.852 0.000) 7.358 1.698 ( -5.531 4.852 0.000) 7.358 1.810 ( 6.964 -11.552 0.000) 13.488 1.810 ( 6.964 11.552 0.000) 13.488 1.906 ( 5.830 -4.196 0.000) 7.183 1.906 ( 5.830 4.196 0.000) 7.183 2.003 ( 0.166 -7.317 0.000) 7.319 2.003 ( 0.166 7.317 0.000) 7.319 2.062 ( 3.984 -2.216 0.000) 4.559 2.062 ( 3.984 2.216 0.000) 4.559 2.153 ( -4.413 -4.307 0.000) 6.166 2.153 ( -4.413 4.307 0.000) 6.166 2.207 ( 6.836 -6.060 0.000) 9.135 2.207 ( 6.836 6.060 0.000) 9.135 2.251 ( 0.474 -6.381 0.000) 6.398 2.251 ( 0.474 6.381 0.000) 6.398 2.297 ( -1.776 -7.619 0.000) 7.823 2.297 ( -1.776 7.619 0.000) 7.823 2.335 ( -6.577 -3.318 0.000) 7.367 2.335 ( -6.577 3.318 0.000) 7.367 2.446 ( 4.295 -4.693 0.000) 6.362 2.446 ( 4.295 4.693 0.000) 6.362 2.462 ( -4.978 -6.434 0.000) 8.135 2.462 ( -4.978 6.434 0.000) 8.135 2.536 ( -1.565 -2.839 0.000) 3.242 2.536 ( -1.565 2.839 0.000) 3.242 2.576 ( -3.535 -2.370 0.000) 4.256 2.576 ( -3.535 2.370 0.000) 4.256 2.639 ( 0.940 -4.328 0.000) 4.428 2.639 ( 0.940 4.328 0.000) 4.428 2.687 ( 2.197 -3.102 0.000) 3.801 2.687 ( 2.197 3.102 0.000) 3.801 2.697 ( 0.835 -1.605 0.000) 1.809 2.697 ( 0.835 1.605 0.000) 1.809 2.759 ( -0.408 -4.598 0.000) 4.616 2.759 ( -0.408 4.598 0.000) 4.616 2.771 ( -0.407 -2.687 0.000) 2.717 2.771 ( -0.407 2.687 0.000) 2.717 2.824 ( -2.314 -1.170 0.000) 2.593 2.824 ( -2.314 1.170 0.000) 2.593 2.831 ( -0.995 -1.637 0.000) 1.916 2.831 ( -0.995 1.637 0.000) 1.916 2.908 ( 0.126 -5.397 0.000) 5.399 2.908 ( 0.126 5.397 0.000) 5.399 2.939 ( -1.144 -1.099 0.000) 1.587 2.939 ( -1.144 1.099 0.000) 1.587 3.015 ( 0.956 -1.052 0.000) 1.421 3.015 ( 0.956 1.052 0.000) 1.421 3.034 ( -4.023 -5.838 0.000) 7.090 3.034 ( -4.023 5.838 0.000) 7.090 3.108 ( 0.803 -2.647 0.000) 2.766 3.108 ( 0.803 2.647 0.000) 2.766 3.180 ( 0.175 -5.849 0.000) 5.851 3.180 ( 0.175 5.849 0.000) 5.851 3.273 ( -1.843 -1.160 0.000) 2.177 3.273 ( -1.843 1.160 0.000) 2.177 3.304 ( 2.645 -1.414 0.000) 2.999 3.304 ( 2.645 1.414 0.000) 2.999 3.421 ( -1.496 -1.019 0.000) 1.810 3.421 ( -1.496 1.019 0.000) 1.810 3.495 ( 1.003 -5.182 0.000) 5.279 3.495 ( 1.003 5.182 0.000) 5.279 3.504 ( -0.627 -1.685 0.000) 1.798 3.504 ( -0.627 1.685 0.000) 1.798 3.582 ( -2.794 -3.620 0.000) 4.573 3.582 ( -2.794 3.620 0.000) 4.573 3.623 ( 1.253 -4.464 0.000) 4.636 3.623 ( 1.253 4.464 0.000) 4.636 3.638 ( -2.039 -2.416 0.000) 3.162 3.638 ( -2.039 2.416 0.000) 3.162 3.751 ( 0.250 -0.246 0.000) 0.350 3.751 ( 0.250 0.246 0.000) 0.350 3.788 ( 1.108 -4.515 0.000) 4.649 3.788 ( 1.108 4.515 0.000) 4.649 3.795 ( 2.343 -3.156 0.000) 3.931 3.795 ( 2.343 3.156 0.000) 3.931 3.901 ( 2.073 -0.663 0.000) 2.176 3.901 ( 2.073 0.663 0.000) 2.176 3.926 ( -1.417 -5.248 0.000) 5.436 3.926 ( -1.417 5.248 0.000) 5.436 3.958 ( -1.870 -3.568 0.000) 4.028 3.958 ( -1.870 3.568 0.000) 4.028 3.975 ( 3.802 -1.088 0.000) 3.955 3.975 ( 3.802 1.088 0.000) 3.955 4.087 ( -0.542 -3.183 0.000) 3.229 4.087 ( -0.542 3.183 0.000) 3.229 4.093 ( -1.543 -1.173 0.000) 1.938 4.093 ( -1.543 1.173 0.000) 1.938 4.127 ( -1.469 -0.723 0.000) 1.637 4.127 ( -1.469 0.723 0.000) 1.637 4.130 ( 0.758 -0.809 0.000) 1.109 4.130 ( 0.758 0.809 0.000) 1.109 4.145 ( 5.015 -5.848 0.000) 7.704 4.145 ( 5.015 5.848 0.000) 7.704 4.327 ( -4.050 -6.354 0.000) 7.535 4.327 ( -4.050 6.354 0.000) 7.535 4.392 ( 3.428 -2.194 0.000) 4.070 4.392 ( 3.428 2.194 0.000) 4.070 4.465 ( -0.011 -3.512 0.000) 3.512 4.465 ( -0.011 3.512 0.000) 3.512 4.504 ( -1.606 -3.348 0.000) 3.714 4.504 ( -1.606 3.348 0.000) 3.714 4.547 ( -0.947 -2.074 0.000) 2.280 4.547 ( -0.947 2.074 0.000) 2.280 4.603 ( -0.352 -1.492 0.000) 1.533 4.603 ( -0.352 1.492 0.000) 1.533 4.648 ( 2.263 -3.406 0.000) 4.089 4.648 ( 2.263 3.406 0.000) 4.089 4.661 ( 1.228 -1.278 0.000) 1.772 4.661 ( 1.228 1.278 0.000) 1.772 4.729 ( 1.798 -0.465 0.000) 1.857 4.729 ( 1.798 0.465 0.000) 1.857 4.930 ( -4.509 -5.912 0.000) 7.435 4.930 ( -4.509 5.912 0.000) 7.435 7.086 ( 0.021 -0.031 0.000) 0.037 7.086 ( 0.021 0.031 0.000) 0.037 7.094 ( -0.274 -0.358 0.000) 0.451 7.094 ( -0.274 0.358 0.000) 0.451 7.104 ( 0.287 -0.473 0.000) 0.553 7.104 ( 0.287 0.473 0.000) 0.553 7.112 ( -0.052 -0.358 0.000) 0.362 7.112 ( -0.052 0.358 0.000) 0.362 8.603 ( 0.229 -0.220 0.000) 0.318 8.603 ( 0.229 0.220 0.000) 0.318 8.614 ( 0.206 -0.191 0.000) 0.281 8.614 ( 0.206 0.191 0.000) 0.281 8.615 ( -0.174 -0.573 0.000) 0.598 8.615 ( -0.174 0.573 0.000) 0.598 8.624 ( -0.286 -0.183 0.000) 0.340 8.624 ( -0.286 0.183 0.000) 0.340 9.068 ( 0.402 -0.135 0.000) 0.424 9.068 ( 0.402 0.135 0.000) 0.424 9.080 ( -0.008 -0.274 0.000) 0.275 9.080 ( -0.008 0.274 0.000) 0.275 9.085 ( -0.039 -0.819 0.000) 0.820 9.085 ( -0.039 0.819 0.000) 0.820 9.094 ( -0.486 -0.226 0.000) 0.536 9.094 ( -0.486 0.226 0.000) 0.536 10.393 ( 0.303 -0.822 0.000) 0.876 10.393 ( 0.303 0.822 0.000) 0.876 10.424 ( -1.159 -0.859 0.000) 1.443 10.424 ( -1.159 0.859 0.000) 1.443 10.801 ( 0.189 -0.075 0.000) 0.203 10.801 ( 0.189 0.075 0.000) 0.203 10.805 ( 0.118 -0.109 0.000) 0.161 10.805 ( 0.118 0.109 0.000) 0.161 10.875 ( 0.004 -0.265 0.000) 0.265 10.875 ( 0.004 0.265 0.000) 0.265 10.882 ( -0.331 -0.212 0.000) 0.393 10.882 ( -0.331 0.212 0.000) 0.393 10.883 ( 0.398 -0.272 0.000) 0.482 10.883 ( 0.398 0.272 0.000) 0.482 10.899 ( -0.299 -0.075 0.000) 0.308 10.899 ( -0.299 0.075 0.000) 0.308 10.907 ( -0.163 -0.207 0.000) 0.264 10.907 ( -0.163 0.207 0.000) 0.264 10.908 ( -0.181 -0.233 0.000) 0.295 10.908 ( -0.181 0.233 0.000) 0.295 10.926 ( 0.389 -0.068 0.000) 0.395 10.926 ( 0.389 0.068 0.000) 0.395 10.930 ( 0.430 -0.278 0.000) 0.512 10.930 ( 0.430 0.278 0.000) 0.512 13.062 ( 0.980 -1.131 0.000) 1.497 13.062 ( 0.980 1.131 0.000) 1.497 13.110 ( -0.894 -1.548 0.000) 1.788 13.110 ( -0.894 1.548 0.000) 1.788 14.460 ( 0.084 -0.179 0.000) 0.198 14.460 ( 0.084 0.179 0.000) 0.198 14.462 ( -0.017 -0.031 0.000) 0.036 14.462 ( -0.017 0.031 0.000) 0.036 14.500 ( 0.018 -0.036 0.000) 0.040 14.500 ( 0.019 -0.000 0.000) 0.019 14.500 ( 0.019 0.001 0.000) 0.019 14.500 ( 0.018 0.035 0.000) 0.040 ======================= Grid point 14 (7/11) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( -1.226 -0.844 0.000) 1.489 0.995 ( 1.226 -0.844 0.000) 1.489 0.995 ( -1.226 0.844 0.000) 1.489 0.995 ( 1.226 0.844 0.000) 1.489 1.218 ( -1.495 -6.945 0.000) 7.104 1.218 ( 1.495 -6.945 0.000) 7.104 1.218 ( -1.495 6.945 0.000) 7.104 1.218 ( 1.495 6.945 0.000) 7.104 1.397 ( -3.897 -3.108 0.000) 4.985 1.397 ( 3.897 -3.108 0.000) 4.985 1.397 ( -3.897 3.108 0.000) 4.985 1.397 ( 3.897 3.108 0.000) 4.985 1.525 ( -0.330 -10.608 0.000) 10.614 1.525 ( 0.330 -10.608 0.000) 10.614 1.525 ( -0.330 10.608 0.000) 10.614 1.525 ( 0.330 10.608 0.000) 10.614 1.591 ( -0.918 -6.787 0.000) 6.849 1.591 ( 0.918 -6.787 0.000) 6.849 1.591 ( -0.918 6.787 0.000) 6.849 1.591 ( 0.918 6.787 0.000) 6.849 1.964 ( -6.187 -6.603 0.000) 9.049 1.964 ( 6.187 -6.603 0.000) 9.049 1.964 ( -6.187 6.603 0.000) 9.049 1.964 ( 6.187 6.603 0.000) 9.049 2.053 ( -5.796 -4.656 0.000) 7.435 2.053 ( 5.796 -4.656 0.000) 7.435 2.053 ( -5.796 4.656 0.000) 7.435 2.053 ( 5.796 4.656 0.000) 7.435 2.154 ( -7.023 -1.169 0.000) 7.120 2.154 ( -7.023 1.169 0.000) 7.120 2.154 ( 7.023 -1.169 0.000) 7.120 2.154 ( 7.023 1.169 0.000) 7.120 2.252 ( -0.347 -7.982 0.000) 7.989 2.252 ( 0.347 -7.982 0.000) 7.989 2.252 ( -0.347 7.982 0.000) 7.989 2.252 ( 0.347 7.982 0.000) 7.989 2.374 ( -5.823 -5.320 0.000) 7.887 2.374 ( 5.823 -5.320 0.000) 7.887 2.374 ( -5.823 5.320 0.000) 7.887 2.374 ( 5.823 5.320 0.000) 7.887 2.491 ( -1.074 -5.621 0.000) 5.722 2.491 ( 1.074 -5.621 0.000) 5.722 2.491 ( -1.074 5.621 0.000) 5.722 2.491 ( 1.074 5.621 0.000) 5.722 2.598 ( -4.931 -3.191 0.000) 5.873 2.598 ( 4.931 -3.191 0.000) 5.873 2.598 ( -4.931 3.191 0.000) 5.873 2.598 ( 4.931 3.191 0.000) 5.873 2.711 ( -0.939 -1.118 0.000) 1.460 2.711 ( 0.939 -1.118 0.000) 1.460 2.711 ( -0.939 1.118 0.000) 1.460 2.711 ( 0.939 1.118 0.000) 1.460 2.746 ( -1.564 -0.156 0.000) 1.572 2.746 ( -1.564 0.156 0.000) 1.572 2.746 ( 1.564 -0.156 0.000) 1.572 2.746 ( 1.564 0.156 0.000) 1.572 2.817 ( -1.242 -0.410 0.000) 1.308 2.817 ( -1.242 0.410 0.000) 1.308 2.817 ( 1.242 -0.410 0.000) 1.308 2.817 ( 1.242 0.410 0.000) 1.308 2.922 ( -1.516 -4.293 0.000) 4.553 2.922 ( 1.516 -4.293 0.000) 4.553 2.922 ( -1.516 4.293 0.000) 4.553 2.922 ( 1.516 4.293 0.000) 4.553 3.000 ( -1.622 -2.082 0.000) 2.639 3.000 ( 1.622 -2.082 0.000) 2.639 3.000 ( -1.622 2.082 0.000) 2.639 3.000 ( 1.622 2.082 0.000) 2.639 3.133 ( -2.132 -4.525 0.000) 5.002 3.133 ( 2.132 -4.525 0.000) 5.002 3.133 ( -2.132 4.525 0.000) 5.002 3.133 ( 2.132 4.525 0.000) 5.002 3.305 ( -2.385 -1.792 0.000) 2.983 3.305 ( 2.385 -1.792 0.000) 2.983 3.305 ( -2.385 1.792 0.000) 2.983 3.305 ( 2.385 1.792 0.000) 2.983 3.456 ( -3.942 -2.201 0.000) 4.515 3.456 ( 3.942 -2.201 0.000) 4.515 3.456 ( -3.942 2.201 0.000) 4.515 3.456 ( 3.942 2.201 0.000) 4.515 3.530 ( -2.009 -1.302 0.000) 2.394 3.530 ( 2.009 -1.302 0.000) 2.394 3.530 ( -2.009 1.302 0.000) 2.394 3.530 ( 2.009 1.302 0.000) 2.394 3.616 ( -0.532 -0.810 0.000) 0.969 3.616 ( 0.532 -0.810 0.000) 0.969 3.616 ( -0.532 0.810 0.000) 0.969 3.616 ( 0.532 0.810 0.000) 0.969 3.784 ( -1.845 -2.068 0.000) 2.771 3.784 ( 1.845 -2.068 0.000) 2.771 3.784 ( -1.845 2.068 0.000) 2.771 3.784 ( 1.845 2.068 0.000) 2.771 3.877 ( -4.149 -4.497 0.000) 6.119 3.877 ( 4.149 -4.497 0.000) 6.119 3.877 ( -4.149 4.497 0.000) 6.119 3.877 ( 4.149 4.497 0.000) 6.119 3.926 ( -0.598 -1.481 0.000) 1.598 3.926 ( 0.598 -1.481 0.000) 1.598 3.926 ( -0.598 1.481 0.000) 1.598 3.926 ( 0.598 1.481 0.000) 1.598 4.042 ( -3.073 -1.133 0.000) 3.275 4.042 ( -3.073 1.133 0.000) 3.275 4.042 ( 3.073 -1.133 0.000) 3.275 4.042 ( 3.073 1.133 0.000) 3.275 4.095 ( -1.294 -0.971 0.000) 1.618 4.095 ( 1.294 -0.971 0.000) 1.618 4.095 ( -1.294 0.971 0.000) 1.618 4.095 ( 1.294 0.971 0.000) 1.618 4.177 ( -3.435 -1.835 0.000) 3.894 4.177 ( 3.435 -1.835 0.000) 3.894 4.177 ( -3.435 1.835 0.000) 3.894 4.177 ( 3.435 1.835 0.000) 3.894 4.321 ( -5.240 -5.081 0.000) 7.299 4.321 ( 5.240 -5.081 0.000) 7.299 4.321 ( -5.240 5.081 0.000) 7.299 4.321 ( 5.240 5.081 0.000) 7.299 4.493 ( -0.012 -5.061 0.000) 5.061 4.493 ( 0.012 -5.061 0.000) 5.061 4.493 ( -0.012 5.061 0.000) 5.061 4.493 ( 0.012 5.061 0.000) 5.061 4.579 ( -2.366 -2.430 0.000) 3.392 4.579 ( 2.366 -2.430 0.000) 3.392 4.579 ( -2.366 2.430 0.000) 3.392 4.579 ( 2.366 2.430 0.000) 3.392 4.674 ( -0.134 -2.150 0.000) 2.154 4.674 ( 0.134 -2.150 0.000) 2.154 4.674 ( -0.134 2.150 0.000) 2.154 4.674 ( 0.134 2.150 0.000) 2.154 4.811 ( -6.229 -3.461 0.000) 7.126 4.811 ( 6.229 -3.461 0.000) 7.126 4.811 ( -6.229 3.461 0.000) 7.126 4.811 ( 6.229 3.461 0.000) 7.126 7.089 ( -0.237 -0.266 0.000) 0.356 7.089 ( 0.237 -0.266 0.000) 0.356 7.089 ( -0.237 0.266 0.000) 0.356 7.089 ( 0.237 0.266 0.000) 0.356 7.110 ( -0.203 -0.299 0.000) 0.361 7.110 ( 0.203 -0.299 0.000) 0.361 7.110 ( -0.203 0.299 0.000) 0.361 7.110 ( 0.203 0.299 0.000) 0.361 8.609 ( -0.368 -0.258 0.000) 0.450 8.609 ( 0.368 -0.258 0.000) 0.450 8.609 ( -0.368 0.258 0.000) 0.450 8.609 ( 0.368 0.258 0.000) 0.450 8.618 ( -0.253 -0.189 0.000) 0.316 8.618 ( 0.253 -0.189 0.000) 0.316 8.618 ( -0.253 0.189 0.000) 0.316 8.618 ( 0.253 0.189 0.000) 0.316 9.077 ( -0.373 -0.354 0.000) 0.515 9.077 ( 0.373 -0.354 0.000) 0.515 9.077 ( -0.373 0.354 0.000) 0.515 9.077 ( 0.373 0.354 0.000) 0.515 9.085 ( -0.207 -0.455 0.000) 0.500 9.085 ( 0.207 -0.455 0.000) 0.500 9.085 ( -0.207 0.455 0.000) 0.500 9.085 ( 0.207 0.455 0.000) 0.500 10.403 ( -0.776 -0.776 0.000) 1.098 10.403 ( 0.776 -0.776 0.000) 1.098 10.403 ( -0.776 0.776 0.000) 1.098 10.403 ( 0.776 0.776 0.000) 1.098 10.805 ( -0.140 -0.108 0.000) 0.177 10.805 ( 0.140 -0.108 0.000) 0.177 10.805 ( -0.140 0.108 0.000) 0.177 10.805 ( 0.140 0.108 0.000) 0.177 10.877 ( -0.184 -0.116 0.000) 0.218 10.877 ( 0.184 -0.116 0.000) 0.218 10.877 ( -0.184 0.116 0.000) 0.218 10.877 ( 0.184 0.116 0.000) 0.218 10.891 ( -0.416 -0.154 0.000) 0.444 10.891 ( -0.416 0.154 0.000) 0.444 10.891 ( 0.416 -0.154 0.000) 0.444 10.891 ( 0.416 0.154 0.000) 0.444 10.905 ( -0.044 -0.240 0.000) 0.244 10.905 ( 0.044 -0.240 0.000) 0.244 10.905 ( -0.044 0.240 0.000) 0.244 10.905 ( 0.044 0.240 0.000) 0.244 10.932 ( -0.164 -0.125 0.000) 0.207 10.932 ( 0.164 -0.125 0.000) 0.207 10.932 ( -0.164 0.125 0.000) 0.207 10.932 ( 0.164 0.125 0.000) 0.207 13.087 ( -1.350 -1.259 0.000) 1.846 13.087 ( 1.350 -1.259 0.000) 1.846 13.087 ( -1.350 1.259 0.000) 1.846 13.087 ( 1.350 1.259 0.000) 1.846 14.462 ( -0.062 -0.086 0.000) 0.106 14.462 ( 0.062 -0.086 0.000) 0.106 14.462 ( -0.062 0.086 0.000) 0.106 14.462 ( 0.062 0.086 0.000) 0.106 14.500 ( -0.005 -0.025 0.000) 0.025 14.500 ( 0.005 -0.025 0.000) 0.025 14.500 ( -0.005 0.025 0.000) 0.025 14.500 ( 0.005 0.025 0.000) 0.025 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 10.239 10.239 10.239) 17.734 0.824 ( 10.239 10.239 10.239) 17.734 1.025 ( 0.020 0.020 0.020) 0.035 1.110 ( -1.414 -1.414 -1.414) 2.450 1.110 ( -1.414 -1.414 -1.414) 2.450 1.117 ( -3.278 -3.278 -3.278) 5.678 1.255 ( 0.240 0.240 0.240) 0.416 1.255 ( 0.240 0.240 0.240) 0.416 1.277 ( 12.282 12.282 12.282) 21.273 1.320 ( -1.047 -1.047 -1.047) 1.813 1.320 ( -1.047 -1.047 -1.047) 1.813 1.397 ( 1.143 1.143 1.143) 1.980 1.468 ( 1.939 1.939 1.939) 3.359 1.468 ( 1.939 1.939 1.939) 3.359 1.582 ( 0.564 0.564 0.564) 0.978 1.582 ( 0.564 0.564 0.564) 0.978 1.584 ( 0.726 0.726 0.726) 1.258 1.655 ( 3.580 3.580 3.580) 6.201 1.667 ( 0.556 0.556 0.556) 0.963 1.667 ( 0.556 0.556 0.556) 0.963 1.797 ( -1.539 -1.539 -1.539) 2.666 1.909 ( 3.108 3.108 3.108) 5.384 1.909 ( 3.108 3.108 3.108) 5.384 1.984 ( 4.388 4.388 4.388) 7.601 2.019 ( -1.152 -1.152 -1.152) 1.995 2.019 ( -1.152 -1.152 -1.152) 1.995 2.026 ( -0.167 -0.167 -0.167) 0.289 2.114 ( 0.211 0.211 0.211) 0.366 2.114 ( 0.211 0.211 0.211) 0.366 2.123 ( 0.441 0.441 0.441) 0.763 2.218 ( 0.879 0.879 0.879) 1.523 2.231 ( 0.497 0.497 0.497) 0.860 2.231 ( 0.497 0.497 0.497) 0.860 2.264 ( -1.245 -1.245 -1.245) 2.156 2.264 ( -1.245 -1.245 -1.245) 2.156 2.331 ( -1.851 -1.851 -1.851) 3.206 2.331 ( -1.851 -1.851 -1.851) 3.206 2.339 ( -2.214 -2.214 -2.214) 3.835 2.425 ( -3.217 -3.217 -3.217) 5.572 2.425 ( -3.217 -3.217 -3.217) 5.572 2.455 ( 0.980 0.980 0.980) 1.698 2.518 ( -4.630 -4.630 -4.630) 8.019 2.518 ( -4.630 -4.630 -4.630) 8.019 2.578 ( -2.185 -2.185 -2.185) 3.785 2.633 ( 0.453 0.453 0.453) 0.785 2.633 ( 0.453 0.453 0.453) 0.785 2.655 ( 1.786 1.786 1.786) 3.094 2.671 ( -0.078 -0.078 -0.078) 0.136 2.671 ( -0.078 -0.078 -0.078) 0.136 2.705 ( -1.926 -1.926 -1.926) 3.336 2.705 ( -1.926 -1.926 -1.926) 3.336 2.707 ( -0.737 -0.737 -0.737) 1.277 2.776 ( 0.806 0.806 0.806) 1.396 2.776 ( 0.806 0.806 0.806) 1.396 2.789 ( -0.488 -0.488 -0.488) 0.845 2.789 ( -0.488 -0.488 -0.488) 0.845 2.790 ( -0.592 -0.592 -0.592) 1.025 2.826 ( -2.936 -2.936 -2.936) 5.086 2.830 ( -0.068 -0.068 -0.068) 0.118 2.830 ( -0.068 -0.068 -0.068) 0.118 2.858 ( 1.557 1.557 1.557) 2.697 2.895 ( 1.434 1.434 1.434) 2.484 2.932 ( 0.426 0.426 0.426) 0.738 2.932 ( 0.426 0.426 0.426) 0.738 2.990 ( -0.826 -0.826 -0.826) 1.431 2.990 ( -0.826 -0.826 -0.826) 1.431 3.016 ( -0.423 -0.423 -0.423) 0.732 3.022 ( 0.831 0.831 0.831) 1.440 3.022 ( 0.831 0.831 0.831) 1.440 3.118 ( 0.116 0.116 0.116) 0.201 3.171 ( 1.446 1.446 1.446) 2.504 3.215 ( -2.693 -2.693 -2.693) 4.665 3.215 ( -2.693 -2.693 -2.693) 4.665 3.296 ( 1.105 1.105 1.105) 1.914 3.296 ( 1.105 1.105 1.105) 1.914 3.342 ( -1.095 -1.095 -1.095) 1.896 3.429 ( 1.426 1.426 1.426) 2.471 3.443 ( 2.359 2.359 2.359) 4.085 3.453 ( 0.733 0.733 0.733) 1.270 3.453 ( 0.733 0.733 0.733) 1.270 3.488 ( 0.088 0.088 0.088) 0.153 3.521 ( -0.296 -0.296 -0.296) 0.513 3.563 ( -0.648 -0.648 -0.648) 1.123 3.563 ( -0.648 -0.648 -0.648) 1.123 3.648 ( 0.730 0.730 0.730) 1.264 3.648 ( 0.730 0.730 0.730) 1.264 3.649 ( -0.411 -0.411 -0.411) 0.712 3.704 ( 0.666 0.666 0.666) 1.153 3.704 ( 0.666 0.666 0.666) 1.153 3.739 ( 0.025 0.025 0.025) 0.043 3.788 ( -2.020 -2.020 -2.020) 3.499 3.814 ( 2.020 2.020 2.020) 3.499 3.814 ( 2.020 2.020 2.020) 3.499 3.866 ( -0.400 -0.400 -0.400) 0.693 3.866 ( -0.400 -0.400 -0.400) 0.693 3.883 ( 1.403 1.403 1.403) 2.430 3.883 ( 1.403 1.403 1.403) 2.430 3.903 ( 1.226 1.226 1.226) 2.123 3.948 ( -0.466 -0.466 -0.466) 0.807 3.984 ( 0.129 0.129 0.129) 0.224 3.984 ( 0.129 0.129 0.129) 0.224 4.020 ( -2.862 -2.862 -2.862) 4.957 4.039 ( -1.433 -1.433 -1.433) 2.483 4.039 ( -1.433 -1.433 -1.433) 2.483 4.048 ( -1.994 -1.994 -1.994) 3.454 4.094 ( -1.051 -1.051 -1.051) 1.821 4.104 ( -1.490 -1.490 -1.490) 2.581 4.104 ( -1.490 -1.490 -1.490) 2.581 4.118 ( -0.045 -0.045 -0.045) 0.078 4.134 ( -0.592 -0.592 -0.592) 1.026 4.134 ( -0.592 -0.592 -0.592) 1.026 4.276 ( -2.982 -2.982 -2.982) 5.165 4.293 ( 4.286 4.286 4.286) 7.424 4.293 ( 4.286 4.286 4.286) 7.424 4.436 ( 1.254 1.254 1.254) 2.173 4.436 ( 1.254 1.254 1.254) 2.173 4.438 ( -1.470 -1.470 -1.470) 2.546 4.512 ( 0.685 0.685 0.685) 1.187 4.512 ( 0.685 0.685 0.685) 1.187 4.532 ( 1.665 1.665 1.665) 2.885 4.562 ( 0.955 0.955 0.955) 1.655 4.575 ( 0.949 0.949 0.949) 1.644 4.575 ( 0.949 0.949 0.949) 1.644 4.606 ( -0.114 -0.114 -0.114) 0.198 4.606 ( -0.114 -0.114 -0.114) 0.198 4.609 ( -0.213 -0.213 -0.213) 0.369 4.675 ( 0.239 0.239 0.239) 0.413 4.675 ( 0.239 0.239 0.239) 0.413 4.748 ( -1.065 -1.065 -1.065) 1.845 4.748 ( -1.065 -1.065 -1.065) 1.845 4.798 ( 0.276 0.276 0.276) 0.479 4.992 ( -4.065 -4.065 -4.065) 7.041 7.084 ( -0.041 -0.041 -0.041) 0.071 7.084 ( -0.041 -0.041 -0.041) 0.071 7.092 ( -0.077 -0.077 -0.077) 0.134 7.092 ( -0.077 -0.077 -0.077) 0.134 7.104 ( 0.325 0.325 0.325) 0.562 7.109 ( -0.035 -0.035 -0.035) 0.061 7.109 ( -0.035 -0.035 -0.035) 0.061 7.118 ( -0.053 -0.053 -0.053) 0.091 8.600 ( 0.130 0.130 0.130) 0.226 8.606 ( 0.204 0.204 0.204) 0.354 8.606 ( 0.204 0.204 0.204) 0.354 8.612 ( -0.157 -0.157 -0.157) 0.272 8.618 ( 0.016 0.016 0.016) 0.027 8.618 ( 0.016 0.016 0.016) 0.027 8.626 ( -0.208 -0.208 -0.208) 0.361 8.626 ( -0.208 -0.208 -0.208) 0.361 9.069 ( 0.195 0.195 0.195) 0.338 9.069 ( 0.195 0.195 0.195) 0.338 9.071 ( 0.038 0.038 0.038) 0.066 9.078 ( 0.235 0.235 0.235) 0.407 9.078 ( 0.235 0.235 0.235) 0.407 9.092 ( -0.495 -0.495 -0.495) 0.857 9.098 ( -0.315 -0.315 -0.315) 0.545 9.098 ( -0.315 -0.315 -0.315) 0.545 10.384 ( 0.328 0.328 0.328) 0.567 10.409 ( -0.215 -0.215 -0.215) 0.372 10.409 ( -0.215 -0.215 -0.215) 0.372 10.429 ( -0.988 -0.988 -0.988) 1.711 10.801 ( 0.111 0.111 0.111) 0.191 10.801 ( 0.111 0.111 0.111) 0.191 10.802 ( 0.081 0.081 0.081) 0.141 10.807 ( 0.044 0.044 0.044) 0.077 10.875 ( 0.073 0.073 0.073) 0.126 10.875 ( 0.073 0.073 0.073) 0.126 10.883 ( -0.143 -0.143 -0.143) 0.248 10.883 ( -0.143 -0.143 -0.143) 0.248 10.884 ( 0.288 0.288 0.288) 0.499 10.891 ( 0.039 0.039 0.039) 0.067 10.895 ( -0.087 -0.087 -0.087) 0.151 10.895 ( -0.087 -0.087 -0.087) 0.151 10.903 ( -0.206 -0.206 -0.206) 0.357 10.903 ( -0.206 -0.206 -0.206) 0.357 10.906 ( -0.243 -0.243 -0.243) 0.422 10.906 ( -0.243 -0.243 -0.243) 0.422 10.927 ( 0.332 0.332 0.332) 0.575 10.927 ( 0.332 0.332 0.332) 0.575 10.927 ( 0.385 0.385 0.385) 0.667 10.936 ( 0.129 0.129 0.129) 0.223 13.050 ( 0.870 0.870 0.870) 1.507 13.084 ( 0.142 0.142 0.142) 0.245 13.084 ( 0.142 0.142 0.142) 0.245 13.128 ( -1.041 -1.041 -1.041) 1.803 14.458 ( 0.134 0.134 0.134) 0.232 14.462 ( -0.008 -0.008 -0.008) 0.013 14.462 ( -0.015 -0.015 -0.015) 0.026 14.462 ( -0.015 -0.015 -0.015) 0.026 14.499 ( 0.046 0.046 0.046) 0.080 14.500 ( 0.017 0.017 0.017) 0.030 14.500 ( 0.013 0.013 0.013) 0.022 14.500 ( 0.013 0.013 0.013) 0.022 ======================= Grid point 32 (9/11) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( -4.277 2.143 2.353) 5.331 0.972 ( 4.277 2.143 2.353) 5.331 1.014 ( -6.429 -0.297 0.243) 6.440 1.014 ( 6.429 -0.297 0.243) 6.440 1.131 ( -1.420 0.712 0.345) 1.625 1.131 ( 1.420 0.712 0.345) 1.625 1.252 ( -2.377 1.220 -1.957) 3.312 1.252 ( 2.377 1.220 -1.957) 3.312 1.303 ( -1.642 1.873 3.106) 3.981 1.303 ( 1.642 1.873 3.106) 3.981 1.417 ( -0.924 2.145 4.594) 5.153 1.417 ( 0.924 2.145 4.594) 5.153 1.476 ( -2.739 -0.282 1.442) 3.108 1.476 ( 2.739 -0.282 1.442) 3.108 1.540 ( -3.414 3.052 3.127) 5.545 1.540 ( 3.414 3.052 3.127) 5.545 1.663 ( -1.985 -1.251 -4.924) 5.455 1.663 ( 1.985 -1.251 -4.924) 5.455 1.726 ( -1.654 -5.730 -3.488) 6.909 1.726 ( 1.654 -5.730 -3.488) 6.909 1.876 ( -8.747 8.945 2.866) 12.835 1.876 ( 8.747 8.945 2.866) 12.835 1.939 ( -3.333 3.566 3.795) 6.183 1.939 ( 3.333 3.566 3.795) 6.183 2.042 ( -4.064 0.049 5.901) 7.165 2.042 ( 4.064 0.049 5.901) 7.165 2.083 ( -2.268 5.089 3.290) 6.470 2.083 ( 2.268 5.089 3.290) 6.470 2.131 ( -6.201 1.803 1.222) 6.573 2.131 ( 6.201 1.803 1.222) 6.573 2.211 ( -0.930 -0.592 -1.465) 1.833 2.211 ( 0.930 -0.592 -1.465) 1.833 2.229 ( -1.723 -3.936 1.334) 4.499 2.229 ( 1.723 -3.936 1.334) 4.499 2.293 ( -4.020 -0.698 -0.981) 4.197 2.293 ( 4.020 -0.698 -0.981) 4.197 2.344 ( -5.687 -2.411 0.052) 6.177 2.344 ( 5.687 -2.411 0.052) 6.177 2.363 ( -2.692 -1.565 -3.380) 4.596 2.363 ( 2.692 -1.565 -3.380) 4.596 2.434 ( -4.845 -0.745 -7.396) 8.873 2.434 ( 4.845 -0.745 -7.396) 8.873 2.523 ( -4.349 -4.721 1.349) 6.559 2.523 ( 4.349 -4.721 1.349) 6.559 2.590 ( -1.565 1.701 -0.696) 2.413 2.590 ( 1.565 1.701 -0.696) 2.413 2.646 ( -1.969 2.145 -0.246) 2.922 2.646 ( 1.969 2.145 -0.246) 2.922 2.693 ( -1.148 -1.127 2.213) 2.736 2.693 ( 1.148 -1.127 2.213) 2.736 2.731 ( -1.355 1.323 -1.958) 2.724 2.731 ( 1.355 1.323 -1.958) 2.724 2.753 ( -1.242 -0.315 1.014) 1.634 2.753 ( 1.242 -0.315 1.014) 1.634 2.773 ( -2.159 -0.115 -2.463) 3.278 2.773 ( 2.159 -0.115 -2.463) 3.278 2.815 ( -1.085 -1.770 0.903) 2.264 2.815 ( 1.085 -1.770 0.903) 2.264 2.847 ( -1.813 1.612 0.857) 2.573 2.847 ( 1.813 1.612 0.857) 2.573 2.884 ( -0.905 -1.534 -0.295) 1.805 2.884 ( 0.905 -1.534 -0.295) 1.805 2.939 ( -0.670 -0.025 -0.326) 0.745 2.939 ( 0.670 -0.025 -0.326) 0.745 2.994 ( -0.440 0.492 -0.184) 0.686 2.994 ( 0.440 0.492 -0.184) 0.686 3.030 ( -0.739 0.968 0.633) 1.372 3.030 ( 0.739 0.968 0.633) 1.372 3.067 ( -3.284 -3.647 -1.979) 5.291 3.067 ( 3.284 -3.647 -1.979) 5.291 3.173 ( -1.694 -3.214 -4.153) 5.518 3.173 ( 1.694 -3.214 -4.153) 5.518 3.261 ( -3.756 -1.054 -0.057) 3.901 3.261 ( 3.756 -1.054 -0.057) 3.901 3.305 ( -0.578 -0.410 -1.333) 1.510 3.305 ( 0.578 -0.410 -1.333) 1.510 3.451 ( -0.529 2.044 1.007) 2.339 3.451 ( 0.529 2.044 1.007) 2.339 3.484 ( -1.404 0.384 0.622) 1.582 3.484 ( 1.404 0.384 0.622) 1.582 3.526 ( -1.253 0.741 1.715) 2.249 3.526 ( 1.253 0.741 1.715) 2.249 3.540 ( -1.962 -0.367 -0.329) 2.024 3.540 ( 1.962 -0.367 -0.329) 2.024 3.621 ( -0.832 1.078 1.716) 2.190 3.621 ( 0.832 1.078 1.716) 2.190 3.679 ( -2.377 -1.624 -1.740) 3.364 3.679 ( 2.377 -1.624 -1.740) 3.364 3.758 ( -2.926 3.265 1.989) 4.815 3.758 ( 2.926 3.265 1.989) 4.815 3.808 ( -3.365 1.962 1.948) 4.355 3.808 ( 3.365 1.962 1.948) 4.355 3.823 ( -2.426 0.806 0.919) 2.717 3.823 ( 2.426 0.806 0.919) 2.717 3.889 ( -2.031 -1.471 0.568) 2.571 3.889 ( 2.031 -1.471 0.568) 2.571 3.921 ( -2.458 -1.500 -0.315) 2.897 3.921 ( 2.458 -1.500 -0.315) 2.897 3.951 ( -2.175 0.567 -0.220) 2.258 3.951 ( 2.175 0.567 -0.220) 2.258 3.977 ( -4.068 2.469 -2.011) 5.166 3.977 ( 4.068 2.469 -2.011) 5.166 4.023 ( -0.942 -2.938 -0.835) 3.196 4.023 ( 0.942 -2.938 -0.835) 3.196 4.056 ( -1.536 -1.834 -0.495) 2.443 4.056 ( 1.536 -1.834 -0.495) 2.443 4.097 ( -1.111 -1.476 -1.903) 2.652 4.097 ( 1.111 -1.476 -1.903) 2.652 4.123 ( -0.506 -0.734 -1.632) 1.860 4.123 ( 0.506 -0.734 -1.632) 1.860 4.181 ( -4.930 -6.115 -5.483) 9.579 4.181 ( 4.930 -6.115 -5.483) 9.579 4.342 ( -3.043 7.480 5.607) 9.831 4.342 ( 3.043 7.480 5.607) 9.831 4.427 ( -3.209 1.730 4.739) 5.979 4.427 ( 3.209 1.730 4.739) 5.979 4.496 ( -2.934 0.077 2.556) 3.892 4.496 ( 2.934 0.077 2.556) 3.892 4.530 ( -2.433 2.223 -0.039) 3.295 4.530 ( 2.433 2.223 -0.039) 3.295 4.571 ( -2.056 1.704 -1.599) 3.113 4.571 ( 2.056 1.704 -1.599) 3.113 4.598 ( -1.078 -1.049 0.621) 1.627 4.598 ( 1.078 -1.049 0.621) 1.627 4.628 ( -1.127 -0.508 0.322) 1.277 4.628 ( 1.127 -0.508 0.322) 1.277 4.668 ( -0.780 1.111 0.549) 1.464 4.668 ( 0.780 1.111 0.549) 1.464 4.725 ( -1.310 -0.276 -1.456) 1.978 4.725 ( 1.310 -0.276 -1.456) 1.978 4.883 ( -6.175 -4.070 -3.040) 7.996 4.883 ( 6.175 -4.070 -3.040) 7.996 7.084 ( -0.027 -0.097 -0.093) 0.137 7.084 ( 0.027 -0.097 -0.093) 0.137 7.091 ( -0.091 -0.335 -0.354) 0.496 7.091 ( 0.091 -0.335 -0.354) 0.496 7.108 ( -0.109 0.306 0.353) 0.480 7.108 ( 0.109 0.306 0.353) 0.480 7.114 ( -0.316 0.090 0.056) 0.333 7.114 ( 0.316 0.090 0.056) 0.333 8.604 ( -0.223 0.133 0.109) 0.281 8.604 ( 0.223 0.133 0.109) 0.281 8.611 ( -0.035 -0.166 -0.100) 0.197 8.611 ( 0.035 -0.166 -0.100) 0.197 8.618 ( -0.193 0.157 0.120) 0.276 8.618 ( 0.193 0.157 0.120) 0.276 8.623 ( -0.126 -0.085 -0.089) 0.176 8.623 ( 0.126 -0.085 -0.089) 0.176 9.070 ( -0.069 0.187 0.161) 0.256 9.070 ( 0.069 0.187 0.161) 0.256 9.079 ( -0.468 -0.125 -0.150) 0.507 9.079 ( 0.468 -0.125 -0.150) 0.507 9.083 ( -0.280 -0.020 0.086) 0.293 9.083 ( 0.280 -0.020 0.086) 0.293 9.092 ( -0.104 -0.214 -0.270) 0.360 9.092 ( 0.104 -0.214 -0.270) 0.360 10.394 ( -0.727 0.179 0.180) 0.770 10.394 ( 0.727 0.179 0.180) 0.770 10.415 ( -0.490 -0.734 -0.732) 1.147 10.415 ( 0.490 -0.734 -0.732) 1.147 10.802 ( -0.013 0.125 0.109) 0.166 10.802 ( 0.013 0.125 0.109) 0.166 10.806 ( -0.152 0.033 0.047) 0.162 10.806 ( 0.152 0.033 0.047) 0.162 10.877 ( -0.203 0.137 0.082) 0.259 10.877 ( 0.203 0.137 0.082) 0.259 10.880 ( -0.221 -0.034 0.073) 0.235 10.880 ( 0.221 -0.034 0.073) 0.235 10.889 ( -0.199 0.379 0.085) 0.437 10.889 ( 0.199 0.379 0.085) 0.437 10.895 ( -0.138 -0.265 0.002) 0.299 10.895 ( 0.138 -0.265 0.002) 0.299 10.901 ( -0.251 -0.421 -0.251) 0.551 10.901 ( 0.251 -0.421 -0.251) 0.551 10.903 ( -0.062 -0.216 -0.423) 0.479 10.903 ( 0.062 -0.216 -0.423) 0.479 10.930 ( -0.022 0.343 0.329) 0.476 10.930 ( 0.022 0.343 0.329) 0.476 10.934 ( -0.261 0.239 0.263) 0.441 10.934 ( 0.261 0.239 0.263) 0.441 13.070 ( -0.990 0.721 0.675) 1.398 13.070 ( 0.990 0.721 0.675) 1.398 13.104 ( -1.230 -0.645 -0.599) 1.512 13.104 ( 1.230 -0.645 -0.599) 1.512 14.460 ( -0.132 0.045 0.056) 0.150 14.460 ( 0.132 0.045 0.056) 0.150 14.462 ( -0.009 -0.012 -0.024) 0.029 14.462 ( 0.009 -0.012 -0.024) 0.029 14.500 ( -0.028 0.032 0.039) 0.058 14.500 ( 0.028 0.032 0.039) 0.058 14.500 ( -0.012 0.031 0.024) 0.041 14.500 ( 0.012 0.031 0.024) 0.041 ======================= Grid point 39 (10/11) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( -1.251 -1.248 -0.531) 1.845 0.993 ( 1.060 -1.203 -0.531) 1.689 0.993 ( -1.060 1.203 -0.531) 1.689 0.993 ( 1.251 1.248 -0.531) 1.845 1.195 ( -2.317 -3.947 -1.064) 4.699 1.195 ( -0.843 -3.797 -1.064) 4.032 1.195 ( 0.843 3.797 -1.064) 4.032 1.195 ( 2.317 3.947 -1.064) 4.699 1.424 ( -4.240 -3.134 3.006) 6.070 1.424 ( -1.666 -2.454 3.006) 4.223 1.424 ( 1.666 2.454 3.006) 4.223 1.424 ( 4.240 3.134 3.006) 6.070 1.545 ( -3.370 -8.164 1.451) 8.950 1.545 ( 2.745 -8.105 1.451) 8.679 1.545 ( -2.745 8.105 1.451) 8.679 1.545 ( 3.370 8.164 1.451) 8.950 1.607 ( -5.303 -4.018 -0.227) 6.657 1.607 ( 4.274 -3.698 -0.227) 5.656 1.607 ( -4.274 3.698 -0.227) 5.656 1.607 ( 5.303 4.018 -0.227) 6.657 1.996 ( -5.763 -2.181 3.970) 7.330 1.996 ( -3.999 0.673 3.970) 5.675 1.996 ( 3.999 -0.673 3.970) 5.675 1.996 ( 5.763 2.181 3.970) 7.330 2.099 ( -3.833 -3.295 0.908) 5.135 2.099 ( 0.574 -2.696 0.908) 2.902 2.099 ( -0.574 2.696 0.908) 2.902 2.099 ( 3.833 3.295 0.908) 5.135 2.160 ( -1.369 -4.987 1.697) 5.443 2.160 ( 1.363 -4.987 1.697) 5.441 2.160 ( -1.363 4.987 1.697) 5.441 2.160 ( 1.369 4.987 1.697) 5.443 2.255 ( -1.085 -1.207 1.024) 1.919 2.255 ( 0.249 -1.085 1.024) 1.512 2.255 ( -0.249 1.085 1.024) 1.512 2.255 ( 1.085 1.207 1.024) 1.919 2.326 ( -3.631 -2.822 -2.588) 5.277 2.326 ( 2.456 -2.486 -2.588) 4.348 2.326 ( -2.456 2.486 -2.588) 4.348 2.326 ( 3.631 2.822 -2.588) 5.277 2.448 ( -6.994 -2.923 -4.679) 8.908 2.448 ( -4.022 0.599 -4.679) 6.199 2.448 ( 4.022 -0.599 -4.679) 6.199 2.448 ( 6.994 2.923 -4.679) 8.908 2.626 ( -2.224 -2.421 2.501) 4.131 2.626 ( 1.735 -2.319 2.501) 3.826 2.626 ( -1.735 2.319 2.501) 3.826 2.626 ( 2.224 2.421 2.501) 4.131 2.709 ( -1.621 -1.734 0.054) 2.375 2.709 ( 1.472 -1.700 0.054) 2.249 2.709 ( -1.472 1.700 0.054) 2.249 2.709 ( 1.621 1.734 0.054) 2.375 2.752 ( -2.723 -1.043 0.732) 3.007 2.752 ( -1.829 0.267 0.732) 1.988 2.752 ( 1.829 -0.267 0.732) 1.988 2.752 ( 2.723 1.043 0.732) 3.007 2.830 ( -0.624 -3.428 -0.355) 3.503 2.830 ( 0.417 -3.420 -0.355) 3.464 2.830 ( -0.417 3.420 -0.355) 3.464 2.830 ( 0.624 3.428 -0.355) 3.503 2.918 ( -2.161 -4.050 -0.881) 4.674 2.918 ( 2.112 -4.043 -0.881) 4.646 2.918 ( -2.112 4.043 -0.881) 4.646 2.918 ( 2.161 4.050 -0.881) 4.674 3.007 ( -1.506 -1.269 1.163) 2.287 3.007 ( 1.213 -1.188 1.163) 2.058 3.007 ( -1.213 1.188 1.163) 2.058 3.007 ( 1.506 1.269 1.163) 2.287 3.084 ( -1.950 -3.959 -2.216) 4.939 3.084 ( 0.139 -3.838 -2.216) 4.434 3.084 ( -0.139 3.838 -2.216) 4.434 3.084 ( 1.950 3.959 -2.216) 4.939 3.272 ( -0.704 -1.974 -4.050) 4.561 3.272 ( -0.113 -1.943 -4.050) 4.494 3.272 ( 0.113 1.943 -4.050) 4.494 3.272 ( 0.704 1.974 -4.050) 4.561 3.489 ( -1.753 -1.722 2.101) 3.233 3.489 ( 1.160 -1.592 2.101) 2.880 3.489 ( -1.160 1.592 2.101) 2.880 3.489 ( 1.753 1.722 2.101) 3.233 3.541 ( -1.798 -0.561 1.888) 2.667 3.541 ( -1.405 -0.013 1.888) 2.353 3.541 ( 1.405 0.013 1.888) 2.353 3.541 ( 1.798 0.561 1.888) 2.667 3.638 ( -1.465 -1.494 1.229) 2.426 3.638 ( 1.349 -1.466 1.229) 2.341 3.638 ( -1.349 1.466 1.229) 2.341 3.638 ( 1.465 1.494 1.229) 2.426 3.809 ( -1.531 -1.416 2.497) 3.253 3.809 ( -1.155 -1.324 2.497) 3.053 3.809 ( 1.155 1.324 2.497) 3.053 3.809 ( 1.531 1.416 2.497) 3.253 3.867 ( -3.126 -3.149 -0.759) 4.502 3.867 ( 1.748 -2.870 -0.759) 3.445 3.867 ( -1.748 2.870 -0.759) 3.445 3.867 ( 3.126 3.149 -0.759) 4.502 3.934 ( -1.898 -3.092 -1.624) 3.975 3.934 ( 1.780 -3.074 -1.624) 3.906 3.934 ( -1.780 3.074 -1.624) 3.906 3.934 ( 1.898 3.092 -1.624) 3.975 4.000 ( -2.828 -3.781 -2.365) 5.281 4.000 ( 2.813 -3.778 -2.365) 5.271 4.000 ( -2.813 3.778 -2.365) 5.271 4.000 ( 2.828 3.781 -2.365) 5.281 4.047 ( -2.865 -2.335 -2.988) 4.753 4.047 ( 1.709 -2.032 -2.988) 3.997 4.047 ( -1.709 2.032 -2.988) 3.997 4.047 ( 2.865 2.335 -2.988) 4.753 4.113 ( -1.104 -0.387 -2.161) 2.457 4.113 ( -0.788 0.032 -2.161) 2.300 4.113 ( 0.788 -0.032 -2.161) 2.300 4.113 ( 1.104 0.387 -2.161) 2.457 4.440 ( -3.637 -2.220 5.741) 7.150 4.440 ( 3.552 -2.185 5.741) 7.096 4.440 ( -3.552 2.185 5.741) 7.096 4.440 ( 3.637 2.220 5.741) 7.150 4.520 ( -0.777 -3.855 2.503) 4.662 4.520 ( 0.602 -3.847 2.503) 4.629 4.520 ( -0.602 3.847 2.503) 4.629 4.520 ( 0.777 3.855 2.503) 4.662 4.584 ( -2.173 -1.634 0.890) 2.860 4.584 ( 2.138 -1.622 0.890) 2.827 4.584 ( -2.138 1.622 0.890) 2.827 4.584 ( 2.173 1.634 0.890) 2.860 4.647 ( -1.819 -2.797 -1.668) 3.730 4.647 ( 1.465 -2.744 -1.668) 3.530 4.647 ( -1.465 2.744 -1.668) 3.530 4.647 ( 1.819 2.797 -1.668) 3.730 4.787 ( -5.509 -5.111 -2.630) 7.961 4.787 ( 3.250 -4.601 -2.630) 6.217 4.787 ( -3.250 4.601 -2.630) 6.217 4.787 ( 5.509 5.111 -2.630) 7.961 7.085 ( -0.113 -0.171 -0.271) 0.339 7.085 ( -0.040 -0.162 -0.271) 0.318 7.085 ( 0.040 0.162 -0.271) 0.318 7.085 ( 0.113 0.171 -0.271) 0.339 7.113 ( -0.174 -0.194 0.243) 0.356 7.113 ( 0.173 -0.194 0.243) 0.356 7.113 ( -0.173 0.194 0.243) 0.356 7.113 ( 0.174 0.194 0.243) 0.356 8.607 ( -0.205 -0.184 -0.105) 0.295 8.607 ( 0.185 -0.178 -0.105) 0.278 8.607 ( -0.185 0.178 -0.105) 0.278 8.607 ( 0.205 0.184 -0.105) 0.295 8.621 ( -0.102 -0.132 0.155) 0.228 8.621 ( -0.028 -0.123 0.155) 0.200 8.621 ( 0.028 0.123 0.155) 0.200 8.621 ( 0.102 0.132 0.155) 0.228 9.074 ( -0.266 -0.256 -0.182) 0.411 9.074 ( 0.255 -0.253 -0.182) 0.403 9.074 ( -0.255 0.253 -0.182) 0.403 9.074 ( 0.266 0.256 -0.182) 0.411 9.087 ( -0.119 -0.263 0.072) 0.297 9.087 ( -0.057 -0.257 0.072) 0.273 9.087 ( 0.057 0.257 0.072) 0.273 9.087 ( 0.119 0.263 0.072) 0.297 10.401 ( -0.511 -0.516 -0.163) 0.745 10.401 ( 0.467 -0.506 -0.163) 0.707 10.401 ( -0.467 0.506 -0.163) 0.707 10.401 ( 0.511 0.516 -0.163) 0.745 10.805 ( -0.121 -0.113 0.018) 0.166 10.805 ( 0.120 -0.112 0.018) 0.165 10.805 ( -0.120 0.112 0.018) 0.165 10.805 ( 0.121 0.113 0.018) 0.166 10.879 ( -0.116 -0.089 0.226) 0.269 10.879 ( -0.004 -0.067 0.226) 0.236 10.879 ( 0.004 0.067 0.226) 0.236 10.879 ( 0.116 0.089 0.226) 0.269 10.893 ( -0.239 -0.134 0.057) 0.279 10.893 ( -0.016 -0.060 0.057) 0.085 10.893 ( 0.016 0.060 0.057) 0.085 10.893 ( 0.239 0.134 0.057) 0.279 10.899 ( -0.036 -0.256 -0.448) 0.518 10.899 ( 0.035 -0.256 -0.448) 0.518 10.899 ( -0.035 0.256 -0.448) 0.518 10.899 ( 0.036 0.256 -0.448) 0.518 10.935 ( -0.135 -0.121 0.218) 0.284 10.935 ( 0.122 -0.118 0.218) 0.276 10.935 ( -0.122 0.118 0.218) 0.276 10.935 ( 0.135 0.121 0.218) 0.284 13.087 ( -0.915 -0.907 0.036) 1.289 13.087 ( 0.698 -0.858 0.036) 1.106 13.087 ( -0.698 0.858 0.036) 1.106 13.087 ( 0.915 0.907 0.036) 1.289 14.462 ( -0.053 -0.060 0.001) 0.080 14.462 ( 0.053 -0.060 0.001) 0.080 14.462 ( -0.053 0.060 0.001) 0.080 14.462 ( 0.053 0.060 0.001) 0.080 14.501 ( -0.016 -0.020 0.043) 0.050 14.501 ( 0.016 -0.020 0.043) 0.050 14.501 ( -0.016 0.020 0.043) 0.050 14.501 ( 0.016 0.020 0.043) 0.050 ======================= Grid point 78 (11/11) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 0.000 0.000 0.000) 0.000 0.982 ( 0.000 0.000 0.000) 0.000 0.982 ( 0.000 0.000 0.000) 0.000 0.982 ( 0.000 0.000 0.000) 0.000 1.188 ( 0.000 0.000 0.000) 0.000 1.188 ( 0.000 0.000 0.000) 0.000 1.188 ( 0.000 0.000 0.000) 0.000 1.188 ( 0.000 0.000 0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.561 ( 0.000 0.000 0.000) 0.000 1.561 ( 0.000 0.000 0.000) 0.000 1.561 ( 0.000 0.000 0.000) 0.000 1.561 ( 0.000 0.000 0.000) 0.000 1.579 ( 0.000 0.000 0.000) 0.000 1.579 ( 0.000 0.000 0.000) 0.000 1.579 ( 0.000 0.000 0.000) 0.000 1.579 ( 0.000 0.000 0.000) 0.000 2.058 ( 0.000 0.000 0.000) 0.000 2.058 ( 0.000 0.000 0.000) 0.000 2.058 ( 0.000 0.000 0.000) 0.000 2.058 ( 0.000 0.000 0.000) 0.000 2.081 ( 0.000 0.000 0.000) 0.000 2.081 ( 0.000 0.000 0.000) 0.000 2.081 ( 0.000 0.000 0.000) 0.000 2.081 ( 0.000 0.000 0.000) 0.000 2.237 ( -0.000 -0.000 -0.000) 0.000 2.237 ( -0.000 -0.000 -0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.371 ( -0.000 -0.000 -0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 2.763 ( 0.000 0.000 0.000) 0.000 2.763 ( 0.000 0.000 0.000) 0.000 2.763 ( 0.000 0.000 0.000) 0.000 2.763 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 2.867 ( -0.000 -0.000 -0.000) 0.000 2.867 ( -0.000 -0.000 -0.000) 0.000 2.867 ( 0.000 0.000 0.000) 0.000 2.867 ( 0.000 0.000 0.000) 0.000 3.049 ( 0.000 0.000 0.000) 0.000 3.049 ( 0.000 0.000 0.000) 0.000 3.049 ( 0.000 0.000 0.000) 0.000 3.049 ( 0.000 0.000 0.000) 0.000 3.059 ( -0.000 -0.000 -0.000) 0.000 3.059 ( -0.000 -0.000 -0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 3.207 ( 0.000 0.000 0.000) 0.000 3.207 ( 0.000 0.000 0.000) 0.000 3.207 ( 0.000 0.000 0.000) 0.000 3.207 ( 0.000 0.000 0.000) 0.000 3.538 ( 0.000 0.000 0.000) 0.000 3.538 ( 0.000 0.000 0.000) 0.000 3.538 ( 0.000 0.000 0.000) 0.000 3.538 ( 0.000 0.000 0.000) 0.000 3.543 ( -0.000 -0.000 -0.000) 0.000 3.543 ( 0.000 0.000 0.000) 0.000 3.543 ( 0.000 0.000 0.000) 0.000 3.543 ( 0.000 0.000 0.000) 0.000 3.651 ( 0.000 0.000 0.000) 0.000 3.651 ( 0.000 0.000 0.000) 0.000 3.651 ( 0.000 0.000 0.000) 0.000 3.651 ( 0.000 0.000 0.000) 0.000 3.850 ( 0.000 0.000 0.000) 0.000 3.850 ( 0.000 0.000 0.000) 0.000 3.850 ( 0.000 0.000 0.000) 0.000 3.850 ( 0.000 0.000 0.000) 0.000 3.867 ( -0.000 -0.000 -0.000) 0.000 3.867 ( -0.000 -0.000 -0.000) 0.000 3.867 ( 0.000 0.000 0.000) 0.000 3.867 ( 0.000 0.000 0.000) 0.000 3.879 ( -0.000 -0.000 -0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 4.019 ( 0.000 0.000 0.000) 0.000 4.019 ( 0.000 0.000 0.000) 0.000 4.019 ( 0.000 0.000 0.000) 0.000 4.019 ( 0.000 0.000 0.000) 0.000 4.089 ( 0.000 0.000 0.000) 0.000 4.089 ( 0.000 0.000 0.000) 0.000 4.089 ( 0.000 0.000 0.000) 0.000 4.089 ( 0.000 0.000 0.000) 0.000 4.496 ( 0.000 0.000 0.000) 0.000 4.496 ( 0.000 0.000 0.000) 0.000 4.496 ( 0.000 0.000 0.000) 0.000 4.496 ( 0.000 0.000 0.000) 0.000 4.560 ( 0.000 0.000 0.000) 0.000 4.560 ( 0.000 0.000 0.000) 0.000 4.560 ( 0.000 0.000 0.000) 0.000 4.560 ( 0.000 0.000 0.000) 0.000 4.568 ( -0.000 -0.000 -0.000) 0.000 4.568 ( -0.000 -0.000 -0.000) 0.000 4.568 ( 0.000 0.000 0.000) 0.000 4.568 ( 0.000 0.000 0.000) 0.000 4.692 ( 0.000 0.000 0.000) 0.000 4.692 ( 0.000 0.000 0.000) 0.000 4.692 ( 0.000 0.000 0.000) 0.000 4.692 ( 0.000 0.000 0.000) 0.000 4.713 ( -0.000 -0.000 -0.000) 0.000 4.713 ( 0.000 0.000 0.000) 0.000 4.713 ( 0.000 0.000 0.000) 0.000 4.713 ( 0.000 0.000 0.000) 0.000 7.082 ( 0.000 0.000 0.000) 0.000 7.082 ( 0.000 0.000 0.000) 0.000 7.082 ( 0.000 0.000 0.000) 0.000 7.082 ( 0.000 0.000 0.000) 0.000 7.116 ( 0.000 0.000 0.000) 0.000 7.116 ( 0.000 0.000 0.000) 0.000 7.116 ( 0.000 0.000 0.000) 0.000 7.116 ( 0.000 0.000 0.000) 0.000 8.606 ( 0.000 0.000 0.000) 0.000 8.606 ( 0.000 0.000 0.000) 0.000 8.606 ( 0.000 0.000 0.000) 0.000 8.606 ( 0.000 0.000 0.000) 0.000 8.623 ( 0.000 0.000 0.000) 0.000 8.623 ( 0.000 0.000 0.000) 0.000 8.623 ( 0.000 0.000 0.000) 0.000 8.623 ( 0.000 0.000 0.000) 0.000 9.072 ( 0.000 0.000 0.000) 0.000 9.072 ( 0.000 0.000 0.000) 0.000 9.072 ( 0.000 0.000 0.000) 0.000 9.072 ( 0.000 0.000 0.000) 0.000 9.087 ( 0.000 0.000 0.000) 0.000 9.087 ( 0.000 0.000 0.000) 0.000 9.087 ( 0.000 0.000 0.000) 0.000 9.087 ( 0.000 0.000 0.000) 0.000 10.399 ( 0.000 0.000 0.000) 0.000 10.399 ( 0.000 0.000 0.000) 0.000 10.399 ( 0.000 0.000 0.000) 0.000 10.399 ( 0.000 0.000 0.000) 0.000 10.805 ( 0.000 0.000 0.000) 0.000 10.805 ( 0.000 0.000 0.000) 0.000 10.805 ( 0.000 0.000 0.000) 0.000 10.805 ( 0.000 0.000 0.000) 0.000 10.884 ( -0.000 -0.000 -0.000) 0.000 10.884 ( 0.000 0.000 0.000) 0.000 10.884 ( -0.000 -0.000 -0.000) 0.000 10.884 ( 0.000 0.000 0.000) 0.000 10.889 ( 0.000 0.000 0.000) 0.000 10.889 ( 0.000 0.000 0.000) 0.000 10.889 ( 0.000 0.000 0.000) 0.000 10.889 ( 0.000 0.000 0.000) 0.000 10.896 ( 0.000 0.000 0.000) 0.000 10.896 ( 0.000 0.000 0.000) 0.000 10.896 ( 0.000 0.000 0.000) 0.000 10.896 ( 0.000 0.000 0.000) 0.000 10.938 ( 0.000 0.000 0.000) 0.000 10.938 ( 0.000 0.000 0.000) 0.000 10.938 ( 0.000 0.000 0.000) 0.000 10.938 ( 0.000 0.000 0.000) 0.000 13.088 ( 0.000 0.000 0.000) 0.000 13.088 ( 0.000 0.000 0.000) 0.000 13.088 ( 0.000 0.000 0.000) 0.000 13.088 ( 0.000 0.000 0.000) 0.000 14.462 ( 0.000 0.000 0.000) 0.000 14.462 ( 0.000 0.000 0.000) 0.000 14.462 ( 0.000 0.000 0.000) 0.000 14.462 ( 0.000 0.000 0.000) 0.000 14.501 ( 0.000 0.000 0.000) 0.000 14.501 ( 0.000 0.000 0.000) 0.000 14.501 ( 0.000 0.000 0.000) 0.000 14.501 ( 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 3/12288 10.0 45.085 45.085 45.085 0.000 0.000 -0.000 3/12288 20.0 7.676 7.676 7.676 0.000 0.000 -0.000 3/12288 30.0 3.440 3.440 3.440 0.000 0.000 -0.000 3/12288 40.0 2.141 2.141 2.141 0.000 0.000 -0.000 3/12288 50.0 1.555 1.555 1.555 0.000 0.000 -0.000 3/12288 60.0 1.227 1.227 1.227 0.000 0.000 -0.000 3/12288 70.0 1.017 1.017 1.017 0.000 0.000 -0.000 3/12288 80.0 0.871 0.871 0.871 0.000 0.000 -0.000 3/12288 90.0 0.763 0.763 0.763 0.000 0.000 -0.000 3/12288 100.0 0.680 0.680 0.680 0.000 0.000 -0.000 3/12288 110.0 0.613 0.613 0.613 0.000 0.000 -0.000 3/12288 120.0 0.559 0.559 0.559 0.000 0.000 -0.000 3/12288 130.0 0.514 0.514 0.514 0.000 0.000 -0.000 3/12288 140.0 0.475 0.475 0.475 0.000 0.000 -0.000 3/12288 150.0 0.442 0.442 0.442 0.000 0.000 -0.000 3/12288 160.0 0.413 0.413 0.413 0.000 0.000 -0.000 3/12288 170.0 0.388 0.388 0.388 0.000 0.000 -0.000 3/12288 180.0 0.366 0.366 0.366 0.000 0.000 -0.000 3/12288 190.0 0.346 0.346 0.346 0.000 0.000 -0.000 3/12288 200.0 0.329 0.329 0.329 0.000 0.000 -0.000 3/12288 210.0 0.313 0.313 0.313 0.000 0.000 -0.000 3/12288 220.0 0.298 0.298 0.298 0.000 0.000 -0.000 3/12288 230.0 0.285 0.285 0.285 0.000 0.000 -0.000 3/12288 240.0 0.273 0.273 0.273 0.000 0.000 -0.000 3/12288 250.0 0.262 0.262 0.262 0.000 0.000 -0.000 3/12288 260.0 0.252 0.252 0.252 0.000 0.000 -0.000 3/12288 270.0 0.242 0.242 0.242 0.000 0.000 -0.000 3/12288 280.0 0.233 0.233 0.233 0.000 0.000 -0.000 3/12288 290.0 0.225 0.225 0.225 0.000 0.000 -0.000 3/12288 300.0 0.218 0.218 0.218 0.000 0.000 -0.000 3/12288 310.0 0.211 0.211 0.211 0.000 0.000 -0.000 3/12288 320.0 0.204 0.204 0.204 0.000 0.000 -0.000 3/12288 330.0 0.198 0.198 0.198 0.000 0.000 -0.000 3/12288 340.0 0.192 0.192 0.192 0.000 0.000 -0.000 3/12288 350.0 0.186 0.186 0.186 0.000 0.000 -0.000 3/12288 360.0 0.181 0.181 0.181 0.000 0.000 -0.000 3/12288 370.0 0.176 0.176 0.176 0.000 0.000 -0.000 3/12288 380.0 0.172 0.172 0.172 0.000 0.000 -0.000 3/12288 390.0 0.167 0.167 0.167 0.000 0.000 -0.000 3/12288 400.0 0.163 0.163 0.163 0.000 0.000 -0.000 3/12288 410.0 0.159 0.159 0.159 0.000 0.000 -0.000 3/12288 420.0 0.155 0.155 0.155 0.000 0.000 -0.000 3/12288 430.0 0.152 0.152 0.152 0.000 0.000 -0.000 3/12288 440.0 0.148 0.148 0.148 0.000 0.000 -0.000 3/12288 450.0 0.145 0.145 0.145 0.000 0.000 -0.000 3/12288 460.0 0.142 0.142 0.142 0.000 0.000 -0.000 3/12288 470.0 0.139 0.139 0.139 0.000 0.000 -0.000 3/12288 480.0 0.136 0.136 0.136 0.000 0.000 -0.000 3/12288 490.0 0.133 0.133 0.133 0.000 0.000 -0.000 3/12288 500.0 0.130 0.130 0.130 0.000 0.000 -0.000 3/12288 510.0 0.128 0.128 0.128 0.000 0.000 -0.000 3/12288 520.0 0.125 0.125 0.125 0.000 0.000 -0.000 3/12288 530.0 0.123 0.123 0.123 0.000 0.000 -0.000 3/12288 540.0 0.121 0.121 0.121 0.000 0.000 -0.000 3/12288 550.0 0.118 0.118 0.118 0.000 0.000 -0.000 3/12288 560.0 0.116 0.116 0.116 0.000 0.000 -0.000 3/12288 570.0 0.114 0.114 0.114 0.000 0.000 -0.000 3/12288 580.0 0.112 0.112 0.112 0.000 0.000 -0.000 3/12288 590.0 0.110 0.110 0.110 0.000 0.000 -0.000 3/12288 600.0 0.109 0.109 0.109 0.000 0.000 -0.000 3/12288 610.0 0.107 0.107 0.107 0.000 0.000 -0.000 3/12288 620.0 0.105 0.105 0.105 0.000 0.000 -0.000 3/12288 630.0 0.103 0.103 0.103 0.000 0.000 -0.000 3/12288 640.0 0.102 0.102 0.102 0.000 0.000 -0.000 3/12288 650.0 0.100 0.100 0.100 0.000 0.000 -0.000 3/12288 660.0 0.099 0.099 0.099 0.000 0.000 -0.000 3/12288 670.0 0.097 0.097 0.097 0.000 0.000 -0.000 3/12288 680.0 0.096 0.096 0.096 0.000 0.000 -0.000 3/12288 690.0 0.094 0.094 0.094 0.000 0.000 -0.000 3/12288 700.0 0.093 0.093 0.093 0.000 0.000 -0.000 3/12288 710.0 0.092 0.092 0.092 0.000 0.000 -0.000 3/12288 720.0 0.090 0.090 0.090 0.000 0.000 -0.000 3/12288 730.0 0.089 0.089 0.089 0.000 0.000 -0.000 3/12288 740.0 0.088 0.088 0.088 0.000 0.000 -0.000 3/12288 750.0 0.087 0.087 0.087 0.000 0.000 -0.000 3/12288 760.0 0.086 0.086 0.086 0.000 0.000 -0.000 3/12288 770.0 0.085 0.085 0.085 0.000 0.000 -0.000 3/12288 780.0 0.083 0.083 0.083 0.000 0.000 -0.000 3/12288 790.0 0.082 0.082 0.082 0.000 0.000 -0.000 3/12288 800.0 0.081 0.081 0.081 0.000 0.000 -0.000 3/12288 810.0 0.080 0.080 0.080 0.000 0.000 -0.000 3/12288 820.0 0.079 0.079 0.079 0.000 0.000 -0.000 3/12288 830.0 0.078 0.078 0.078 0.000 0.000 -0.000 3/12288 840.0 0.077 0.077 0.077 0.000 0.000 -0.000 3/12288 850.0 0.077 0.077 0.077 0.000 0.000 -0.000 3/12288 860.0 0.076 0.076 0.076 0.000 0.000 -0.000 3/12288 870.0 0.075 0.075 0.075 0.000 0.000 -0.000 3/12288 880.0 0.074 0.074 0.074 0.000 0.000 -0.000 3/12288 890.0 0.073 0.073 0.073 0.000 0.000 -0.000 3/12288 900.0 0.072 0.072 0.072 0.000 0.000 -0.000 3/12288 910.0 0.072 0.072 0.072 0.000 0.000 -0.000 3/12288 920.0 0.071 0.071 0.071 0.000 0.000 -0.000 3/12288 930.0 0.070 0.070 0.070 0.000 0.000 -0.000 3/12288 940.0 0.069 0.069 0.069 0.000 0.000 -0.000 3/12288 950.0 0.069 0.069 0.069 0.000 0.000 -0.000 3/12288 960.0 0.068 0.068 0.068 0.000 0.000 -0.000 3/12288 970.0 0.067 0.067 0.067 0.000 0.000 -0.000 3/12288 980.0 0.066 0.066 0.066 0.000 0.000 -0.000 3/12288 990.0 0.066 0.066 0.066 0.000 0.000 -0.000 3/12288 1000.0 0.065 0.065 0.065 0.000 0.000 -0.000 3/12288 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:58:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|