----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:24:18]------------------------- 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 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.222972130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.260192690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.415042400000001 Atomic positions (fractional): *1 Sc 0.05648843374224 0.25000000000000 0.10963778763925 44.956 2 Sc 0.94351156625776 0.75000000000000 0.89036221236075 44.956 3 Sc 0.55648843374224 0.25000000000000 0.39036221236075 44.956 4 Sc 0.44351156625776 0.75000000000000 0.60963778763925 44.956 *5 Sc 0.92034813509169 0.75000000000000 0.40417129156370 44.956 6 Sc 0.07965186490831 0.25000000000000 0.59582870843630 44.956 7 Sc 0.42034813509169 0.75000000000000 0.09582870843630 44.956 8 Sc 0.57965186490831 0.25000000000000 0.90417129156370 44.956 *9 Te 0.52766735738658 0.75000000000000 0.78469819070079 127.600 10 Te 0.47233264261342 0.25000000000000 0.21530180929921 127.600 11 Te 0.02766735738658 0.75000000000000 0.71530180929921 127.600 12 Te 0.97233264261342 0.25000000000000 0.28469819070079 127.600 *13 Te 0.91219109678668 0.75000000000000 0.07475553770423 127.600 14 Te 0.08780890321332 0.25000000000000 0.92524446229577 127.600 15 Te 0.41219109678668 0.75000000000000 0.42524446229577 127.600 16 Te 0.58780890321332 0.25000000000000 0.57475553770423 127.600 *17 Te 0.70395568452345 0.75000000000000 0.35163272681388 127.600 18 Te 0.29604431547655 0.25000000000000 0.64836727318612 127.600 19 Te 0.20395568452345 0.75000000000000 0.14836727318612 127.600 20 Te 0.79604431547655 0.25000000000000 0.85163272681388 127.600 *21 Te 0.62375757201055 0.75000000000000 0.02651047506865 127.600 22 Te 0.37624242798946 0.25000000000000 0.97348952493135 127.600 23 Te 0.12375757201055 0.75000000000000 0.47348952493135 127.600 24 Te 0.87624242798945 0.25000000000000 0.52651047506865 127.600 *25 Ba 0.73807766144991 0.25000000000000 0.17278652971139 137.327 26 Ba 0.26192233855009 0.75000000000000 0.82721347028862 137.327 27 Ba 0.23807766144991 0.25000000000000 0.32721347028862 137.327 28 Ba 0.76192233855009 0.75000000000000 0.67278652971138 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.222972130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.260192690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.415042400000001 Atomic positions (fractional): *1 Sc 0.05648843374224 0.25000000000000 0.10963778763925 44.956 > 1 2 Sc 0.94351156625776 0.75000000000000 0.89036221236075 44.956 > 2 3 Sc 0.55648843374224 0.25000000000000 0.39036221236075 44.956 > 3 4 Sc 0.44351156625776 0.75000000000000 0.60963778763925 44.956 > 4 *5 Sc 0.92034813509169 0.75000000000000 0.40417129156370 44.956 > 5 6 Sc 0.07965186490831 0.25000000000000 0.59582870843630 44.956 > 6 7 Sc 0.42034813509169 0.75000000000000 0.09582870843630 44.956 > 7 8 Sc 0.57965186490831 0.25000000000000 0.90417129156370 44.956 > 8 *9 Te 0.52766735738658 0.75000000000000 0.78469819070079 127.600 > 9 10 Te 0.47233264261342 0.25000000000000 0.21530180929921 127.600 > 10 11 Te 0.02766735738658 0.75000000000000 0.71530180929921 127.600 > 11 12 Te 0.97233264261342 0.25000000000000 0.28469819070079 127.600 > 12 *13 Te 0.91219109678668 0.75000000000000 0.07475553770423 127.600 > 13 14 Te 0.08780890321332 0.25000000000000 0.92524446229577 127.600 > 14 15 Te 0.41219109678668 0.75000000000000 0.42524446229577 127.600 > 15 16 Te 0.58780890321332 0.25000000000000 0.57475553770423 127.600 > 16 *17 Te 0.70395568452345 0.75000000000000 0.35163272681388 127.600 > 17 18 Te 0.29604431547655 0.25000000000000 0.64836727318612 127.600 > 18 19 Te 0.20395568452345 0.75000000000000 0.14836727318612 127.600 > 19 20 Te 0.79604431547655 0.25000000000000 0.85163272681388 127.600 > 20 *21 Te 0.62375757201055 0.75000000000000 0.02651047506865 127.600 > 21 22 Te 0.37624242798946 0.25000000000000 0.97348952493135 127.600 > 22 23 Te 0.12375757201055 0.75000000000000 0.47348952493135 127.600 > 23 24 Te 0.87624242798945 0.25000000000000 0.52651047506865 127.600 > 24 *25 Ba 0.73807766144991 0.25000000000000 0.17278652971139 137.327 > 25 26 Ba 0.26192233855009 0.75000000000000 0.82721347028862 137.327 > 26 27 Ba 0.23807766144991 0.25000000000000 0.32721347028862 137.327 > 27 28 Ba 0.76192233855009 0.75000000000000 0.67278652971138 137.327 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.222972130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.040770760000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.415042400000001 Atomic positions (fractional): *1 Sc 0.05648843374224 0.06250000000000 0.10963778763925 44.956 > 1 2 Sc 0.05648843374224 0.31250000000000 0.10963778763925 44.956 > 1 3 Sc 0.05648843374224 0.56250000000000 0.10963778763925 44.956 > 1 4 Sc 0.05648843374224 0.81250000000000 0.10963778763925 44.956 > 1 5 Sc 0.94351156625776 0.18750000000000 0.89036221236075 44.956 > 2 6 Sc 0.94351156625776 0.43750000000000 0.89036221236075 44.956 > 2 7 Sc 0.94351156625776 0.68750000000000 0.89036221236075 44.956 > 2 8 Sc 0.94351156625776 0.93750000000000 0.89036221236075 44.956 > 2 9 Sc 0.55648843374224 0.06250000000000 0.39036221236075 44.956 > 3 10 Sc 0.55648843374224 0.31250000000000 0.39036221236075 44.956 > 3 11 Sc 0.55648843374224 0.56250000000000 0.39036221236075 44.956 > 3 12 Sc 0.55648843374224 0.81250000000000 0.39036221236075 44.956 > 3 13 Sc 0.44351156625776 0.18750000000000 0.60963778763925 44.956 > 4 14 Sc 0.44351156625776 0.43750000000000 0.60963778763925 44.956 > 4 15 Sc 0.44351156625776 0.68750000000000 0.60963778763925 44.956 > 4 16 Sc 0.44351156625776 0.93750000000000 0.60963778763925 44.956 > 4 *17 Sc 0.92034813509169 0.18750000000000 0.40417129156370 44.956 > 5 18 Sc 0.92034813509169 0.43750000000000 0.40417129156370 44.956 > 5 19 Sc 0.92034813509169 0.68750000000000 0.40417129156370 44.956 > 5 20 Sc 0.92034813509169 0.93750000000000 0.40417129156370 44.956 > 5 21 Sc 0.07965186490831 0.06250000000000 0.59582870843630 44.956 > 6 22 Sc 0.07965186490831 0.31250000000000 0.59582870843630 44.956 > 6 23 Sc 0.07965186490831 0.56250000000000 0.59582870843630 44.956 > 6 24 Sc 0.07965186490831 0.81250000000000 0.59582870843630 44.956 > 6 25 Sc 0.42034813509169 0.18750000000000 0.09582870843630 44.956 > 7 26 Sc 0.42034813509169 0.43750000000000 0.09582870843630 44.956 > 7 27 Sc 0.42034813509169 0.68750000000000 0.09582870843630 44.956 > 7 28 Sc 0.42034813509169 0.93750000000000 0.09582870843630 44.956 > 7 29 Sc 0.57965186490831 0.06250000000000 0.90417129156370 44.956 > 8 30 Sc 0.57965186490831 0.31250000000000 0.90417129156370 44.956 > 8 31 Sc 0.57965186490831 0.56250000000000 0.90417129156370 44.956 > 8 32 Sc 0.57965186490831 0.81250000000000 0.90417129156370 44.956 > 8 *33 Te 0.52766735738658 0.18750000000000 0.78469819070079 127.600 > 9 34 Te 0.52766735738658 0.43750000000000 0.78469819070079 127.600 > 9 35 Te 0.52766735738658 0.68750000000000 0.78469819070079 127.600 > 9 36 Te 0.52766735738658 0.93750000000000 0.78469819070079 127.600 > 9 37 Te 0.47233264261342 0.06250000000000 0.21530180929921 127.600 > 10 38 Te 0.47233264261342 0.31250000000000 0.21530180929921 127.600 > 10 39 Te 0.47233264261342 0.56250000000000 0.21530180929921 127.600 > 10 40 Te 0.47233264261342 0.81250000000000 0.21530180929921 127.600 > 10 41 Te 0.02766735738658 0.18750000000000 0.71530180929921 127.600 > 11 42 Te 0.02766735738658 0.43750000000000 0.71530180929921 127.600 > 11 43 Te 0.02766735738658 0.68750000000000 0.71530180929921 127.600 > 11 44 Te 0.02766735738658 0.93750000000000 0.71530180929921 127.600 > 11 45 Te 0.97233264261342 0.06250000000000 0.28469819070079 127.600 > 12 46 Te 0.97233264261342 0.31250000000000 0.28469819070079 127.600 > 12 47 Te 0.97233264261342 0.56250000000000 0.28469819070079 127.600 > 12 48 Te 0.97233264261342 0.81250000000000 0.28469819070079 127.600 > 12 *49 Te 0.91219109678668 0.18750000000000 0.07475553770423 127.600 > 13 50 Te 0.91219109678668 0.43750000000000 0.07475553770423 127.600 > 13 51 Te 0.91219109678668 0.68750000000000 0.07475553770423 127.600 > 13 52 Te 0.91219109678668 0.93750000000000 0.07475553770423 127.600 > 13 53 Te 0.08780890321332 0.06250000000000 0.92524446229577 127.600 > 14 54 Te 0.08780890321332 0.31250000000000 0.92524446229577 127.600 > 14 55 Te 0.08780890321332 0.56250000000000 0.92524446229577 127.600 > 14 56 Te 0.08780890321332 0.81250000000000 0.92524446229577 127.600 > 14 57 Te 0.41219109678668 0.18750000000000 0.42524446229577 127.600 > 15 58 Te 0.41219109678668 0.43750000000000 0.42524446229577 127.600 > 15 59 Te 0.41219109678668 0.68750000000000 0.42524446229577 127.600 > 15 60 Te 0.41219109678668 0.93750000000000 0.42524446229577 127.600 > 15 61 Te 0.58780890321332 0.06250000000000 0.57475553770423 127.600 > 16 62 Te 0.58780890321332 0.31250000000000 0.57475553770423 127.600 > 16 63 Te 0.58780890321332 0.56250000000000 0.57475553770423 127.600 > 16 64 Te 0.58780890321332 0.81250000000000 0.57475553770423 127.600 > 16 *65 Te 0.70395568452345 0.18750000000000 0.35163272681388 127.600 > 17 66 Te 0.70395568452345 0.43750000000000 0.35163272681388 127.600 > 17 67 Te 0.70395568452345 0.68750000000000 0.35163272681388 127.600 > 17 68 Te 0.70395568452345 0.93750000000000 0.35163272681388 127.600 > 17 69 Te 0.29604431547655 0.06250000000000 0.64836727318612 127.600 > 18 70 Te 0.29604431547655 0.31250000000000 0.64836727318612 127.600 > 18 71 Te 0.29604431547655 0.56250000000000 0.64836727318612 127.600 > 18 72 Te 0.29604431547655 0.81250000000000 0.64836727318612 127.600 > 18 73 Te 0.20395568452345 0.18750000000000 0.14836727318612 127.600 > 19 74 Te 0.20395568452345 0.43750000000000 0.14836727318612 127.600 > 19 75 Te 0.20395568452345 0.68750000000000 0.14836727318612 127.600 > 19 76 Te 0.20395568452345 0.93750000000000 0.14836727318612 127.600 > 19 77 Te 0.79604431547655 0.06250000000000 0.85163272681388 127.600 > 20 78 Te 0.79604431547655 0.31250000000000 0.85163272681388 127.600 > 20 79 Te 0.79604431547655 0.56250000000000 0.85163272681388 127.600 > 20 80 Te 0.79604431547655 0.81250000000000 0.85163272681388 127.600 > 20 *81 Te 0.62375757201055 0.18750000000000 0.02651047506865 127.600 > 21 82 Te 0.62375757201055 0.43750000000000 0.02651047506865 127.600 > 21 83 Te 0.62375757201055 0.68750000000000 0.02651047506865 127.600 > 21 84 Te 0.62375757201055 0.93750000000000 0.02651047506865 127.600 > 21 85 Te 0.37624242798946 0.06250000000000 0.97348952493135 127.600 > 22 86 Te 0.37624242798946 0.31250000000000 0.97348952493135 127.600 > 22 87 Te 0.37624242798946 0.56250000000000 0.97348952493135 127.600 > 22 88 Te 0.37624242798946 0.81250000000000 0.97348952493135 127.600 > 22 89 Te 0.12375757201055 0.18750000000000 0.47348952493135 127.600 > 23 90 Te 0.12375757201055 0.43750000000000 0.47348952493135 127.600 > 23 91 Te 0.12375757201055 0.68750000000000 0.47348952493135 127.600 > 23 92 Te 0.12375757201055 0.93750000000000 0.47348952493135 127.600 > 23 93 Te 0.87624242798945 0.06250000000000 0.52651047506865 127.600 > 24 94 Te 0.87624242798945 0.31250000000000 0.52651047506865 127.600 > 24 95 Te 0.87624242798945 0.56250000000000 0.52651047506865 127.600 > 24 96 Te 0.87624242798945 0.81250000000000 0.52651047506865 127.600 > 24 *97 Ba 0.73807766144991 0.06250000000000 0.17278652971139 137.327 > 25 98 Ba 0.73807766144991 0.31250000000000 0.17278652971139 137.327 > 25 99 Ba 0.73807766144991 0.56250000000000 0.17278652971139 137.327 > 25 100 Ba 0.73807766144991 0.81250000000000 0.17278652971139 137.327 > 25 101 Ba 0.26192233855009 0.18750000000000 0.82721347028862 137.327 > 26 102 Ba 0.26192233855009 0.43750000000000 0.82721347028862 137.327 > 26 103 Ba 0.26192233855009 0.68750000000000 0.82721347028862 137.327 > 26 104 Ba 0.26192233855009 0.93750000000000 0.82721347028862 137.327 > 26 105 Ba 0.23807766144991 0.06250000000000 0.32721347028862 137.327 > 27 106 Ba 0.23807766144991 0.31250000000000 0.32721347028862 137.327 > 27 107 Ba 0.23807766144991 0.56250000000000 0.32721347028862 137.327 > 27 108 Ba 0.23807766144991 0.81250000000000 0.32721347028862 137.327 > 27 109 Ba 0.76192233855009 0.18750000000000 0.67278652971138 137.327 > 28 110 Ba 0.76192233855009 0.43750000000000 0.67278652971138 137.327 > 28 111 Ba 0.76192233855009 0.68750000000000 0.67278652971138 137.327 > 28 112 Ba 0.76192233855009 0.93750000000000 0.67278652971138 137.327 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.4674890 0.0000000 0.0000000 0.0000000 14.7597310 0.0000000 0.0000000 0.0000000 14.0829137 -------------------------- Born effective charges -------------------------- 1 Sc 3.2707704 0.0000000 0.2057018 0.0000000 5.6355755 0.0000000 0.0960169 0.0000000 5.1760016 2 Sc 3.2707704 0.0000000 0.2057018 0.0000000 5.6355755 0.0000000 0.0960169 0.0000000 5.1760016 3 Sc 3.2707704 0.0000000 -0.2057018 0.0000000 5.6355755 0.0000000 -0.0960169 0.0000000 5.1760016 4 Sc 3.2707704 0.0000000 -0.2057018 0.0000000 5.6355755 0.0000000 -0.0960169 0.0000000 5.1760016 5 Sc 3.7690354 0.0000000 0.5475512 0.0000000 5.6590527 0.0000000 0.2438173 0.0000000 4.0883727 6 Sc 3.7690354 0.0000000 0.5475512 0.0000000 5.6590527 0.0000000 0.2438173 0.0000000 4.0883727 7 Sc 3.7690354 0.0000000 -0.5475512 0.0000000 5.6590527 0.0000000 -0.2438173 0.0000000 4.0883727 8 Sc 3.7690354 0.0000000 -0.5475512 0.0000000 5.6590527 0.0000000 -0.2438173 0.0000000 4.0883727 9 Te -2.0565650 0.0000000 -0.6897782 0.0000000 -3.0725546 0.0000000 -0.9936849 0.0000000 -4.2316215 10 Te -2.0565650 0.0000000 -0.6897782 0.0000000 -3.0725546 0.0000000 -0.9936849 0.0000000 -4.2316215 11 Te -2.0565650 0.0000000 0.6897782 0.0000000 -3.0725546 0.0000000 0.9936849 0.0000000 -4.2316215 12 Te -2.0565650 0.0000000 0.6897782 0.0000000 -3.0725546 0.0000000 0.9936849 0.0000000 -4.2316215 13 Te -2.3506989 0.0000000 0.1408378 0.0000000 -3.5058614 0.0000000 -0.3633836 0.0000000 -2.8305474 14 Te -2.3506989 0.0000000 0.1408378 0.0000000 -3.5058614 0.0000000 -0.3633836 0.0000000 -2.8305474 15 Te -2.3506989 0.0000000 -0.1408378 0.0000000 -3.5058614 0.0000000 0.3633836 0.0000000 -2.8305474 16 Te -2.3506989 0.0000000 -0.1408378 0.0000000 -3.5058614 0.0000000 0.3633836 0.0000000 -2.8305474 17 Te -3.6590126 0.0000000 0.2043708 0.0000000 -3.7324956 0.0000000 0.1221659 0.0000000 -2.2937722 18 Te -3.6590126 0.0000000 0.2043708 0.0000000 -3.7324956 0.0000000 0.1221659 0.0000000 -2.2937722 19 Te -3.6590126 0.0000000 -0.2043708 0.0000000 -3.7324956 0.0000000 -0.1221659 0.0000000 -2.2937722 20 Te -3.6590126 0.0000000 -0.2043708 0.0000000 -3.7324956 0.0000000 -0.1221659 0.0000000 -2.2937722 21 Te -2.0478533 0.0000000 -0.1678334 0.0000000 -3.5531029 0.0000000 -0.2305424 0.0000000 -3.1875065 22 Te -2.0478533 0.0000000 -0.1678334 0.0000000 -3.5531029 0.0000000 -0.2305424 0.0000000 -3.1875065 23 Te -2.0478533 0.0000000 0.1678334 0.0000000 -3.5531029 0.0000000 0.2305424 0.0000000 -3.1875065 24 Te -2.0478533 0.0000000 0.1678334 0.0000000 -3.5531029 0.0000000 0.2305424 0.0000000 -3.1875065 25 Ba 3.0743240 0.0000000 -0.1730746 0.0000000 2.5693863 0.0000000 0.3096445 0.0000000 3.2790733 26 Ba 3.0743240 0.0000000 -0.1730746 0.0000000 2.5693863 0.0000000 0.3096445 0.0000000 3.2790733 27 Ba 3.0743240 0.0000000 0.1730746 0.0000000 2.5693863 0.0000000 -0.3096445 0.0000000 3.2790733 28 Ba 3.0743240 0.0000000 0.1730746 0.0000000 2.5693863 0.0000000 -0.3096445 0.0000000 3.2790733 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.214 Solver_block: 200 / 480 - Time: 3.146 Solver_block: 300 / 480 - Time: 3.074 Solver_block: 400 / 480 - Time: 3.078 Solver_block: 480 / 480 - Time: 2.518 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.148 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 03:25:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:25:01]------------------------- 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 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.222972130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.260192690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.415042400000001 Atomic positions (fractional): 1 Sc 0.05648843374224 0.25000000000000 0.10963778763925 44.956 2 Sc 0.94351156625776 0.75000000000000 0.89036221236075 44.956 3 Sc 0.55648843374224 0.25000000000000 0.39036221236075 44.956 4 Sc 0.44351156625776 0.75000000000000 0.60963778763925 44.956 5 Sc 0.92034813509169 0.75000000000000 0.40417129156370 44.956 6 Sc 0.07965186490831 0.25000000000000 0.59582870843630 44.956 7 Sc 0.42034813509169 0.75000000000000 0.09582870843630 44.956 8 Sc 0.57965186490831 0.25000000000000 0.90417129156370 44.956 9 Te 0.52766735738658 0.75000000000000 0.78469819070079 127.600 10 Te 0.47233264261342 0.25000000000000 0.21530180929921 127.600 11 Te 0.02766735738658 0.75000000000000 0.71530180929921 127.600 12 Te 0.97233264261342 0.25000000000000 0.28469819070079 127.600 13 Te 0.91219109678668 0.75000000000000 0.07475553770423 127.600 14 Te 0.08780890321332 0.25000000000000 0.92524446229577 127.600 15 Te 0.41219109678668 0.75000000000000 0.42524446229577 127.600 16 Te 0.58780890321332 0.25000000000000 0.57475553770423 127.600 17 Te 0.70395568452345 0.75000000000000 0.35163272681388 127.600 18 Te 0.29604431547655 0.25000000000000 0.64836727318612 127.600 19 Te 0.20395568452345 0.75000000000000 0.14836727318612 127.600 20 Te 0.79604431547655 0.25000000000000 0.85163272681388 127.600 21 Te 0.62375757201055 0.75000000000000 0.02651047506865 127.600 22 Te 0.37624242798946 0.25000000000000 0.97348952493135 127.600 23 Te 0.12375757201055 0.75000000000000 0.47348952493135 127.600 24 Te 0.87624242798945 0.25000000000000 0.52651047506865 127.600 25 Ba 0.73807766144991 0.25000000000000 0.17278652971139 137.327 26 Ba 0.26192233855009 0.75000000000000 0.82721347028862 137.327 27 Ba 0.23807766144991 0.25000000000000 0.32721347028862 137.327 28 Ba 0.76192233855009 0.75000000000000 0.67278652971138 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.222972130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.040770760000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.415042400000001 Atomic positions (fractional): 1 Sc 0.05648843374224 0.06250000000000 0.10963778763925 44.956 > 1 2 Sc 0.05648843374224 0.31250000000000 0.10963778763925 44.956 > 1 3 Sc 0.05648843374224 0.56250000000000 0.10963778763925 44.956 > 1 4 Sc 0.05648843374224 0.81250000000000 0.10963778763925 44.956 > 1 5 Sc 0.94351156625776 0.18750000000000 0.89036221236075 44.956 > 5 6 Sc 0.94351156625776 0.43750000000000 0.89036221236075 44.956 > 5 7 Sc 0.94351156625776 0.68750000000000 0.89036221236075 44.956 > 5 8 Sc 0.94351156625776 0.93750000000000 0.89036221236075 44.956 > 5 9 Sc 0.55648843374224 0.06250000000000 0.39036221236075 44.956 > 9 10 Sc 0.55648843374224 0.31250000000000 0.39036221236075 44.956 > 9 11 Sc 0.55648843374224 0.56250000000000 0.39036221236075 44.956 > 9 12 Sc 0.55648843374224 0.81250000000000 0.39036221236075 44.956 > 9 13 Sc 0.44351156625776 0.18750000000000 0.60963778763925 44.956 > 13 14 Sc 0.44351156625776 0.43750000000000 0.60963778763925 44.956 > 13 15 Sc 0.44351156625776 0.68750000000000 0.60963778763925 44.956 > 13 16 Sc 0.44351156625776 0.93750000000000 0.60963778763925 44.956 > 13 17 Sc 0.92034813509169 0.18750000000000 0.40417129156370 44.956 > 17 18 Sc 0.92034813509169 0.43750000000000 0.40417129156370 44.956 > 17 19 Sc 0.92034813509169 0.68750000000000 0.40417129156370 44.956 > 17 20 Sc 0.92034813509169 0.93750000000000 0.40417129156370 44.956 > 17 21 Sc 0.07965186490831 0.06250000000000 0.59582870843630 44.956 > 21 22 Sc 0.07965186490831 0.31250000000000 0.59582870843630 44.956 > 21 23 Sc 0.07965186490831 0.56250000000000 0.59582870843630 44.956 > 21 24 Sc 0.07965186490831 0.81250000000000 0.59582870843630 44.956 > 21 25 Sc 0.42034813509169 0.18750000000000 0.09582870843630 44.956 > 25 26 Sc 0.42034813509169 0.43750000000000 0.09582870843630 44.956 > 25 27 Sc 0.42034813509169 0.68750000000000 0.09582870843630 44.956 > 25 28 Sc 0.42034813509169 0.93750000000000 0.09582870843630 44.956 > 25 29 Sc 0.57965186490831 0.06250000000000 0.90417129156370 44.956 > 29 30 Sc 0.57965186490831 0.31250000000000 0.90417129156370 44.956 > 29 31 Sc 0.57965186490831 0.56250000000000 0.90417129156370 44.956 > 29 32 Sc 0.57965186490831 0.81250000000000 0.90417129156370 44.956 > 29 33 Te 0.52766735738658 0.18750000000000 0.78469819070079 127.600 > 33 34 Te 0.52766735738658 0.43750000000000 0.78469819070079 127.600 > 33 35 Te 0.52766735738658 0.68750000000000 0.78469819070079 127.600 > 33 36 Te 0.52766735738658 0.93750000000000 0.78469819070079 127.600 > 33 37 Te 0.47233264261342 0.06250000000000 0.21530180929921 127.600 > 37 38 Te 0.47233264261342 0.31250000000000 0.21530180929921 127.600 > 37 39 Te 0.47233264261342 0.56250000000000 0.21530180929921 127.600 > 37 40 Te 0.47233264261342 0.81250000000000 0.21530180929921 127.600 > 37 41 Te 0.02766735738658 0.18750000000000 0.71530180929921 127.600 > 41 42 Te 0.02766735738658 0.43750000000000 0.71530180929921 127.600 > 41 43 Te 0.02766735738658 0.68750000000000 0.71530180929921 127.600 > 41 44 Te 0.02766735738658 0.93750000000000 0.71530180929921 127.600 > 41 45 Te 0.97233264261342 0.06250000000000 0.28469819070079 127.600 > 45 46 Te 0.97233264261342 0.31250000000000 0.28469819070079 127.600 > 45 47 Te 0.97233264261342 0.56250000000000 0.28469819070079 127.600 > 45 48 Te 0.97233264261342 0.81250000000000 0.28469819070079 127.600 > 45 49 Te 0.91219109678668 0.18750000000000 0.07475553770423 127.600 > 49 50 Te 0.91219109678668 0.43750000000000 0.07475553770423 127.600 > 49 51 Te 0.91219109678668 0.68750000000000 0.07475553770423 127.600 > 49 52 Te 0.91219109678668 0.93750000000000 0.07475553770423 127.600 > 49 53 Te 0.08780890321332 0.06250000000000 0.92524446229577 127.600 > 53 54 Te 0.08780890321332 0.31250000000000 0.92524446229577 127.600 > 53 55 Te 0.08780890321332 0.56250000000000 0.92524446229577 127.600 > 53 56 Te 0.08780890321332 0.81250000000000 0.92524446229577 127.600 > 53 57 Te 0.41219109678668 0.18750000000000 0.42524446229577 127.600 > 57 58 Te 0.41219109678668 0.43750000000000 0.42524446229577 127.600 > 57 59 Te 0.41219109678668 0.68750000000000 0.42524446229577 127.600 > 57 60 Te 0.41219109678668 0.93750000000000 0.42524446229577 127.600 > 57 61 Te 0.58780890321332 0.06250000000000 0.57475553770423 127.600 > 61 62 Te 0.58780890321332 0.31250000000000 0.57475553770423 127.600 > 61 63 Te 0.58780890321332 0.56250000000000 0.57475553770423 127.600 > 61 64 Te 0.58780890321332 0.81250000000000 0.57475553770423 127.600 > 61 65 Te 0.70395568452345 0.18750000000000 0.35163272681388 127.600 > 65 66 Te 0.70395568452345 0.43750000000000 0.35163272681388 127.600 > 65 67 Te 0.70395568452345 0.68750000000000 0.35163272681388 127.600 > 65 68 Te 0.70395568452345 0.93750000000000 0.35163272681388 127.600 > 65 69 Te 0.29604431547655 0.06250000000000 0.64836727318612 127.600 > 69 70 Te 0.29604431547655 0.31250000000000 0.64836727318612 127.600 > 69 71 Te 0.29604431547655 0.56250000000000 0.64836727318612 127.600 > 69 72 Te 0.29604431547655 0.81250000000000 0.64836727318612 127.600 > 69 73 Te 0.20395568452345 0.18750000000000 0.14836727318612 127.600 > 73 74 Te 0.20395568452345 0.43750000000000 0.14836727318612 127.600 > 73 75 Te 0.20395568452345 0.68750000000000 0.14836727318612 127.600 > 73 76 Te 0.20395568452345 0.93750000000000 0.14836727318612 127.600 > 73 77 Te 0.79604431547655 0.06250000000000 0.85163272681388 127.600 > 77 78 Te 0.79604431547655 0.31250000000000 0.85163272681388 127.600 > 77 79 Te 0.79604431547655 0.56250000000000 0.85163272681388 127.600 > 77 80 Te 0.79604431547655 0.81250000000000 0.85163272681388 127.600 > 77 81 Te 0.62375757201055 0.18750000000000 0.02651047506865 127.600 > 81 82 Te 0.62375757201055 0.43750000000000 0.02651047506865 127.600 > 81 83 Te 0.62375757201055 0.68750000000000 0.02651047506865 127.600 > 81 84 Te 0.62375757201055 0.93750000000000 0.02651047506865 127.600 > 81 85 Te 0.37624242798946 0.06250000000000 0.97348952493135 127.600 > 85 86 Te 0.37624242798946 0.31250000000000 0.97348952493135 127.600 > 85 87 Te 0.37624242798946 0.56250000000000 0.97348952493135 127.600 > 85 88 Te 0.37624242798946 0.81250000000000 0.97348952493135 127.600 > 85 89 Te 0.12375757201055 0.18750000000000 0.47348952493135 127.600 > 89 90 Te 0.12375757201055 0.43750000000000 0.47348952493135 127.600 > 89 91 Te 0.12375757201055 0.68750000000000 0.47348952493135 127.600 > 89 92 Te 0.12375757201055 0.93750000000000 0.47348952493135 127.600 > 89 93 Te 0.87624242798945 0.06250000000000 0.52651047506865 127.600 > 93 94 Te 0.87624242798945 0.31250000000000 0.52651047506865 127.600 > 93 95 Te 0.87624242798945 0.56250000000000 0.52651047506865 127.600 > 93 96 Te 0.87624242798945 0.81250000000000 0.52651047506865 127.600 > 93 97 Ba 0.73807766144991 0.06250000000000 0.17278652971139 137.327 > 97 98 Ba 0.73807766144991 0.31250000000000 0.17278652971139 137.327 > 97 99 Ba 0.73807766144991 0.56250000000000 0.17278652971139 137.327 > 97 100 Ba 0.73807766144991 0.81250000000000 0.17278652971139 137.327 > 97 101 Ba 0.26192233855009 0.18750000000000 0.82721347028862 137.327 > 101 102 Ba 0.26192233855009 0.43750000000000 0.82721347028862 137.327 > 101 103 Ba 0.26192233855009 0.68750000000000 0.82721347028862 137.327 > 101 104 Ba 0.26192233855009 0.93750000000000 0.82721347028862 137.327 > 101 105 Ba 0.23807766144991 0.06250000000000 0.32721347028862 137.327 > 105 106 Ba 0.23807766144991 0.31250000000000 0.32721347028862 137.327 > 105 107 Ba 0.23807766144991 0.56250000000000 0.32721347028862 137.327 > 105 108 Ba 0.23807766144991 0.81250000000000 0.32721347028862 137.327 > 105 109 Ba 0.76192233855009 0.18750000000000 0.67278652971138 137.327 > 109 110 Ba 0.76192233855009 0.43750000000000 0.67278652971138 137.327 > 109 111 Ba 0.76192233855009 0.68750000000000 0.67278652971138 137.327 > 109 112 Ba 0.76192233855009 0.93750000000000 0.67278652971138 137.327 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.4674890 0.0000000 0.0000000 0.0000000 14.7597310 0.0000000 0.0000000 0.0000000 14.0829137 -------------------------- Born effective charges -------------------------- 1 Sc 3.2707704 0.0000000 0.2057018 0.0000000 5.6355755 0.0000000 0.0960169 0.0000000 5.1760016 2 Sc 3.2707704 0.0000000 0.2057018 0.0000000 5.6355755 0.0000000 0.0960169 0.0000000 5.1760016 3 Sc 3.2707704 0.0000000 -0.2057018 0.0000000 5.6355755 0.0000000 -0.0960169 0.0000000 5.1760016 4 Sc 3.2707704 0.0000000 -0.2057018 0.0000000 5.6355755 0.0000000 -0.0960169 0.0000000 5.1760016 5 Sc 3.7690354 0.0000000 0.5475512 0.0000000 5.6590527 0.0000000 0.2438173 0.0000000 4.0883727 6 Sc 3.7690354 0.0000000 0.5475512 0.0000000 5.6590527 0.0000000 0.2438173 0.0000000 4.0883727 7 Sc 3.7690354 0.0000000 -0.5475512 0.0000000 5.6590527 0.0000000 -0.2438173 0.0000000 4.0883727 8 Sc 3.7690354 0.0000000 -0.5475512 0.0000000 5.6590527 0.0000000 -0.2438173 0.0000000 4.0883727 9 Te -2.0565650 0.0000000 -0.6897782 0.0000000 -3.0725546 0.0000000 -0.9936849 0.0000000 -4.2316215 10 Te -2.0565650 0.0000000 -0.6897782 0.0000000 -3.0725546 0.0000000 -0.9936849 0.0000000 -4.2316215 11 Te -2.0565650 0.0000000 0.6897782 0.0000000 -3.0725546 0.0000000 0.9936849 0.0000000 -4.2316215 12 Te -2.0565650 0.0000000 0.6897782 0.0000000 -3.0725546 0.0000000 0.9936849 0.0000000 -4.2316215 13 Te -2.3506989 0.0000000 0.1408378 0.0000000 -3.5058614 0.0000000 -0.3633836 0.0000000 -2.8305474 14 Te -2.3506989 0.0000000 0.1408378 0.0000000 -3.5058614 0.0000000 -0.3633836 0.0000000 -2.8305474 15 Te -2.3506989 0.0000000 -0.1408378 0.0000000 -3.5058614 0.0000000 0.3633836 0.0000000 -2.8305474 16 Te -2.3506989 0.0000000 -0.1408378 0.0000000 -3.5058614 0.0000000 0.3633836 0.0000000 -2.8305474 17 Te -3.6590126 0.0000000 0.2043708 0.0000000 -3.7324956 0.0000000 0.1221659 0.0000000 -2.2937722 18 Te -3.6590126 0.0000000 0.2043708 0.0000000 -3.7324956 0.0000000 0.1221659 0.0000000 -2.2937722 19 Te -3.6590126 0.0000000 -0.2043708 0.0000000 -3.7324956 0.0000000 -0.1221659 0.0000000 -2.2937722 20 Te -3.6590126 0.0000000 -0.2043708 0.0000000 -3.7324956 0.0000000 -0.1221659 0.0000000 -2.2937722 21 Te -2.0478533 0.0000000 -0.1678334 0.0000000 -3.5531029 0.0000000 -0.2305424 0.0000000 -3.1875065 22 Te -2.0478533 0.0000000 -0.1678334 0.0000000 -3.5531029 0.0000000 -0.2305424 0.0000000 -3.1875065 23 Te -2.0478533 0.0000000 0.1678334 0.0000000 -3.5531029 0.0000000 0.2305424 0.0000000 -3.1875065 24 Te -2.0478533 0.0000000 0.1678334 0.0000000 -3.5531029 0.0000000 0.2305424 0.0000000 -3.1875065 25 Ba 3.0743240 0.0000000 -0.1730746 0.0000000 2.5693863 0.0000000 0.3096445 0.0000000 3.2790733 26 Ba 3.0743240 0.0000000 -0.1730746 0.0000000 2.5693863 0.0000000 0.3096445 0.0000000 3.2790733 27 Ba 3.0743240 0.0000000 0.1730746 0.0000000 2.5693863 0.0000000 -0.3096445 0.0000000 3.2790733 28 Ba 3.0743240 0.0000000 0.1730746 0.0000000 2.5693863 0.0000000 -0.3096445 0.0000000 3.2790733 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:25:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:25:28]------------------------- 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 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.222972130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.260192690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.415042400000001 Atomic positions (fractional): 1 Sc 0.05648843374224 0.25000000000000 0.10963778763925 44.956 2 Sc 0.94351156625776 0.75000000000000 0.89036221236075 44.956 3 Sc 0.55648843374224 0.25000000000000 0.39036221236075 44.956 4 Sc 0.44351156625776 0.75000000000000 0.60963778763925 44.956 5 Sc 0.92034813509169 0.75000000000000 0.40417129156370 44.956 6 Sc 0.07965186490831 0.25000000000000 0.59582870843630 44.956 7 Sc 0.42034813509169 0.75000000000000 0.09582870843630 44.956 8 Sc 0.57965186490831 0.25000000000000 0.90417129156370 44.956 9 Te 0.52766735738658 0.75000000000000 0.78469819070079 127.600 10 Te 0.47233264261342 0.25000000000000 0.21530180929921 127.600 11 Te 0.02766735738658 0.75000000000000 0.71530180929921 127.600 12 Te 0.97233264261342 0.25000000000000 0.28469819070079 127.600 13 Te 0.91219109678668 0.75000000000000 0.07475553770423 127.600 14 Te 0.08780890321332 0.25000000000000 0.92524446229577 127.600 15 Te 0.41219109678668 0.75000000000000 0.42524446229577 127.600 16 Te 0.58780890321332 0.25000000000000 0.57475553770423 127.600 17 Te 0.70395568452345 0.75000000000000 0.35163272681388 127.600 18 Te 0.29604431547655 0.25000000000000 0.64836727318612 127.600 19 Te 0.20395568452345 0.75000000000000 0.14836727318612 127.600 20 Te 0.79604431547655 0.25000000000000 0.85163272681388 127.600 21 Te 0.62375757201055 0.75000000000000 0.02651047506865 127.600 22 Te 0.37624242798946 0.25000000000000 0.97348952493135 127.600 23 Te 0.12375757201055 0.75000000000000 0.47348952493135 127.600 24 Te 0.87624242798945 0.25000000000000 0.52651047506865 127.600 25 Ba 0.73807766144991 0.25000000000000 0.17278652971139 137.327 26 Ba 0.26192233855009 0.75000000000000 0.82721347028862 137.327 27 Ba 0.23807766144991 0.25000000000000 0.32721347028862 137.327 28 Ba 0.76192233855009 0.75000000000000 0.67278652971138 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.222972130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.040770760000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.415042400000001 Atomic positions (fractional): 1 Sc 0.05648843374224 0.06250000000000 0.10963778763925 44.956 > 1 2 Sc 0.05648843374224 0.31250000000000 0.10963778763925 44.956 > 1 3 Sc 0.05648843374224 0.56250000000000 0.10963778763925 44.956 > 1 4 Sc 0.05648843374224 0.81250000000000 0.10963778763925 44.956 > 1 5 Sc 0.94351156625776 0.18750000000000 0.89036221236075 44.956 > 5 6 Sc 0.94351156625776 0.43750000000000 0.89036221236075 44.956 > 5 7 Sc 0.94351156625776 0.68750000000000 0.89036221236075 44.956 > 5 8 Sc 0.94351156625776 0.93750000000000 0.89036221236075 44.956 > 5 9 Sc 0.55648843374224 0.06250000000000 0.39036221236075 44.956 > 9 10 Sc 0.55648843374224 0.31250000000000 0.39036221236075 44.956 > 9 11 Sc 0.55648843374224 0.56250000000000 0.39036221236075 44.956 > 9 12 Sc 0.55648843374224 0.81250000000000 0.39036221236075 44.956 > 9 13 Sc 0.44351156625776 0.18750000000000 0.60963778763925 44.956 > 13 14 Sc 0.44351156625776 0.43750000000000 0.60963778763925 44.956 > 13 15 Sc 0.44351156625776 0.68750000000000 0.60963778763925 44.956 > 13 16 Sc 0.44351156625776 0.93750000000000 0.60963778763925 44.956 > 13 17 Sc 0.92034813509169 0.18750000000000 0.40417129156370 44.956 > 17 18 Sc 0.92034813509169 0.43750000000000 0.40417129156370 44.956 > 17 19 Sc 0.92034813509169 0.68750000000000 0.40417129156370 44.956 > 17 20 Sc 0.92034813509169 0.93750000000000 0.40417129156370 44.956 > 17 21 Sc 0.07965186490831 0.06250000000000 0.59582870843630 44.956 > 21 22 Sc 0.07965186490831 0.31250000000000 0.59582870843630 44.956 > 21 23 Sc 0.07965186490831 0.56250000000000 0.59582870843630 44.956 > 21 24 Sc 0.07965186490831 0.81250000000000 0.59582870843630 44.956 > 21 25 Sc 0.42034813509169 0.18750000000000 0.09582870843630 44.956 > 25 26 Sc 0.42034813509169 0.43750000000000 0.09582870843630 44.956 > 25 27 Sc 0.42034813509169 0.68750000000000 0.09582870843630 44.956 > 25 28 Sc 0.42034813509169 0.93750000000000 0.09582870843630 44.956 > 25 29 Sc 0.57965186490831 0.06250000000000 0.90417129156370 44.956 > 29 30 Sc 0.57965186490831 0.31250000000000 0.90417129156370 44.956 > 29 31 Sc 0.57965186490831 0.56250000000000 0.90417129156370 44.956 > 29 32 Sc 0.57965186490831 0.81250000000000 0.90417129156370 44.956 > 29 33 Te 0.52766735738658 0.18750000000000 0.78469819070079 127.600 > 33 34 Te 0.52766735738658 0.43750000000000 0.78469819070079 127.600 > 33 35 Te 0.52766735738658 0.68750000000000 0.78469819070079 127.600 > 33 36 Te 0.52766735738658 0.93750000000000 0.78469819070079 127.600 > 33 37 Te 0.47233264261342 0.06250000000000 0.21530180929921 127.600 > 37 38 Te 0.47233264261342 0.31250000000000 0.21530180929921 127.600 > 37 39 Te 0.47233264261342 0.56250000000000 0.21530180929921 127.600 > 37 40 Te 0.47233264261342 0.81250000000000 0.21530180929921 127.600 > 37 41 Te 0.02766735738658 0.18750000000000 0.71530180929921 127.600 > 41 42 Te 0.02766735738658 0.43750000000000 0.71530180929921 127.600 > 41 43 Te 0.02766735738658 0.68750000000000 0.71530180929921 127.600 > 41 44 Te 0.02766735738658 0.93750000000000 0.71530180929921 127.600 > 41 45 Te 0.97233264261342 0.06250000000000 0.28469819070079 127.600 > 45 46 Te 0.97233264261342 0.31250000000000 0.28469819070079 127.600 > 45 47 Te 0.97233264261342 0.56250000000000 0.28469819070079 127.600 > 45 48 Te 0.97233264261342 0.81250000000000 0.28469819070079 127.600 > 45 49 Te 0.91219109678668 0.18750000000000 0.07475553770423 127.600 > 49 50 Te 0.91219109678668 0.43750000000000 0.07475553770423 127.600 > 49 51 Te 0.91219109678668 0.68750000000000 0.07475553770423 127.600 > 49 52 Te 0.91219109678668 0.93750000000000 0.07475553770423 127.600 > 49 53 Te 0.08780890321332 0.06250000000000 0.92524446229577 127.600 > 53 54 Te 0.08780890321332 0.31250000000000 0.92524446229577 127.600 > 53 55 Te 0.08780890321332 0.56250000000000 0.92524446229577 127.600 > 53 56 Te 0.08780890321332 0.81250000000000 0.92524446229577 127.600 > 53 57 Te 0.41219109678668 0.18750000000000 0.42524446229577 127.600 > 57 58 Te 0.41219109678668 0.43750000000000 0.42524446229577 127.600 > 57 59 Te 0.41219109678668 0.68750000000000 0.42524446229577 127.600 > 57 60 Te 0.41219109678668 0.93750000000000 0.42524446229577 127.600 > 57 61 Te 0.58780890321332 0.06250000000000 0.57475553770423 127.600 > 61 62 Te 0.58780890321332 0.31250000000000 0.57475553770423 127.600 > 61 63 Te 0.58780890321332 0.56250000000000 0.57475553770423 127.600 > 61 64 Te 0.58780890321332 0.81250000000000 0.57475553770423 127.600 > 61 65 Te 0.70395568452345 0.18750000000000 0.35163272681388 127.600 > 65 66 Te 0.70395568452345 0.43750000000000 0.35163272681388 127.600 > 65 67 Te 0.70395568452345 0.68750000000000 0.35163272681388 127.600 > 65 68 Te 0.70395568452345 0.93750000000000 0.35163272681388 127.600 > 65 69 Te 0.29604431547655 0.06250000000000 0.64836727318612 127.600 > 69 70 Te 0.29604431547655 0.31250000000000 0.64836727318612 127.600 > 69 71 Te 0.29604431547655 0.56250000000000 0.64836727318612 127.600 > 69 72 Te 0.29604431547655 0.81250000000000 0.64836727318612 127.600 > 69 73 Te 0.20395568452345 0.18750000000000 0.14836727318612 127.600 > 73 74 Te 0.20395568452345 0.43750000000000 0.14836727318612 127.600 > 73 75 Te 0.20395568452345 0.68750000000000 0.14836727318612 127.600 > 73 76 Te 0.20395568452345 0.93750000000000 0.14836727318612 127.600 > 73 77 Te 0.79604431547655 0.06250000000000 0.85163272681388 127.600 > 77 78 Te 0.79604431547655 0.31250000000000 0.85163272681388 127.600 > 77 79 Te 0.79604431547655 0.56250000000000 0.85163272681388 127.600 > 77 80 Te 0.79604431547655 0.81250000000000 0.85163272681388 127.600 > 77 81 Te 0.62375757201055 0.18750000000000 0.02651047506865 127.600 > 81 82 Te 0.62375757201055 0.43750000000000 0.02651047506865 127.600 > 81 83 Te 0.62375757201055 0.68750000000000 0.02651047506865 127.600 > 81 84 Te 0.62375757201055 0.93750000000000 0.02651047506865 127.600 > 81 85 Te 0.37624242798946 0.06250000000000 0.97348952493135 127.600 > 85 86 Te 0.37624242798946 0.31250000000000 0.97348952493135 127.600 > 85 87 Te 0.37624242798946 0.56250000000000 0.97348952493135 127.600 > 85 88 Te 0.37624242798946 0.81250000000000 0.97348952493135 127.600 > 85 89 Te 0.12375757201055 0.18750000000000 0.47348952493135 127.600 > 89 90 Te 0.12375757201055 0.43750000000000 0.47348952493135 127.600 > 89 91 Te 0.12375757201055 0.68750000000000 0.47348952493135 127.600 > 89 92 Te 0.12375757201055 0.93750000000000 0.47348952493135 127.600 > 89 93 Te 0.87624242798945 0.06250000000000 0.52651047506865 127.600 > 93 94 Te 0.87624242798945 0.31250000000000 0.52651047506865 127.600 > 93 95 Te 0.87624242798945 0.56250000000000 0.52651047506865 127.600 > 93 96 Te 0.87624242798945 0.81250000000000 0.52651047506865 127.600 > 93 97 Ba 0.73807766144991 0.06250000000000 0.17278652971139 137.327 > 97 98 Ba 0.73807766144991 0.31250000000000 0.17278652971139 137.327 > 97 99 Ba 0.73807766144991 0.56250000000000 0.17278652971139 137.327 > 97 100 Ba 0.73807766144991 0.81250000000000 0.17278652971139 137.327 > 97 101 Ba 0.26192233855009 0.18750000000000 0.82721347028862 137.327 > 101 102 Ba 0.26192233855009 0.43750000000000 0.82721347028862 137.327 > 101 103 Ba 0.26192233855009 0.68750000000000 0.82721347028862 137.327 > 101 104 Ba 0.26192233855009 0.93750000000000 0.82721347028862 137.327 > 101 105 Ba 0.23807766144991 0.06250000000000 0.32721347028862 137.327 > 105 106 Ba 0.23807766144991 0.31250000000000 0.32721347028862 137.327 > 105 107 Ba 0.23807766144991 0.56250000000000 0.32721347028862 137.327 > 105 108 Ba 0.23807766144991 0.81250000000000 0.32721347028862 137.327 > 105 109 Ba 0.76192233855009 0.18750000000000 0.67278652971138 137.327 > 109 110 Ba 0.76192233855009 0.43750000000000 0.67278652971138 137.327 > 109 111 Ba 0.76192233855009 0.68750000000000 0.67278652971138 137.327 > 109 112 Ba 0.76192233855009 0.93750000000000 0.67278652971138 137.327 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.4674890 0.0000000 0.0000000 0.0000000 14.7597310 0.0000000 0.0000000 0.0000000 14.0829137 -------------------------- Born effective charges -------------------------- 1 Sc 3.2707704 0.0000000 0.2057018 0.0000000 5.6355755 0.0000000 0.0960169 0.0000000 5.1760016 2 Sc 3.2707704 0.0000000 0.2057018 0.0000000 5.6355755 0.0000000 0.0960169 0.0000000 5.1760016 3 Sc 3.2707704 0.0000000 -0.2057018 0.0000000 5.6355755 0.0000000 -0.0960169 0.0000000 5.1760016 4 Sc 3.2707704 0.0000000 -0.2057018 0.0000000 5.6355755 0.0000000 -0.0960169 0.0000000 5.1760016 5 Sc 3.7690354 0.0000000 0.5475512 0.0000000 5.6590527 0.0000000 0.2438173 0.0000000 4.0883727 6 Sc 3.7690354 0.0000000 0.5475512 0.0000000 5.6590527 0.0000000 0.2438173 0.0000000 4.0883727 7 Sc 3.7690354 0.0000000 -0.5475512 0.0000000 5.6590527 0.0000000 -0.2438173 0.0000000 4.0883727 8 Sc 3.7690354 0.0000000 -0.5475512 0.0000000 5.6590527 0.0000000 -0.2438173 0.0000000 4.0883727 9 Te -2.0565650 0.0000000 -0.6897782 0.0000000 -3.0725546 0.0000000 -0.9936849 0.0000000 -4.2316215 10 Te -2.0565650 0.0000000 -0.6897782 0.0000000 -3.0725546 0.0000000 -0.9936849 0.0000000 -4.2316215 11 Te -2.0565650 0.0000000 0.6897782 0.0000000 -3.0725546 0.0000000 0.9936849 0.0000000 -4.2316215 12 Te -2.0565650 0.0000000 0.6897782 0.0000000 -3.0725546 0.0000000 0.9936849 0.0000000 -4.2316215 13 Te -2.3506989 0.0000000 0.1408378 0.0000000 -3.5058614 0.0000000 -0.3633836 0.0000000 -2.8305474 14 Te -2.3506989 0.0000000 0.1408378 0.0000000 -3.5058614 0.0000000 -0.3633836 0.0000000 -2.8305474 15 Te -2.3506989 0.0000000 -0.1408378 0.0000000 -3.5058614 0.0000000 0.3633836 0.0000000 -2.8305474 16 Te -2.3506989 0.0000000 -0.1408378 0.0000000 -3.5058614 0.0000000 0.3633836 0.0000000 -2.8305474 17 Te -3.6590126 0.0000000 0.2043708 0.0000000 -3.7324956 0.0000000 0.1221659 0.0000000 -2.2937722 18 Te -3.6590126 0.0000000 0.2043708 0.0000000 -3.7324956 0.0000000 0.1221659 0.0000000 -2.2937722 19 Te -3.6590126 0.0000000 -0.2043708 0.0000000 -3.7324956 0.0000000 -0.1221659 0.0000000 -2.2937722 20 Te -3.6590126 0.0000000 -0.2043708 0.0000000 -3.7324956 0.0000000 -0.1221659 0.0000000 -2.2937722 21 Te -2.0478533 0.0000000 -0.1678334 0.0000000 -3.5531029 0.0000000 -0.2305424 0.0000000 -3.1875065 22 Te -2.0478533 0.0000000 -0.1678334 0.0000000 -3.5531029 0.0000000 -0.2305424 0.0000000 -3.1875065 23 Te -2.0478533 0.0000000 0.1678334 0.0000000 -3.5531029 0.0000000 0.2305424 0.0000000 -3.1875065 24 Te -2.0478533 0.0000000 0.1678334 0.0000000 -3.5531029 0.0000000 0.2305424 0.0000000 -3.1875065 25 Ba 3.0743240 0.0000000 -0.1730746 0.0000000 2.5693863 0.0000000 0.3096445 0.0000000 3.2790733 26 Ba 3.0743240 0.0000000 -0.1730746 0.0000000 2.5693863 0.0000000 0.3096445 0.0000000 3.2790733 27 Ba 3.0743240 0.0000000 0.1730746 0.0000000 2.5693863 0.0000000 -0.3096445 0.0000000 3.2790733 28 Ba 3.0743240 0.0000000 0.1730746 0.0000000 2.5693863 0.0000000 -0.3096445 0.0000000 3.2790733 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 12 3 ] 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: 0.44, Number of G-points: 293, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.061 ( 0.000 0.000 0.000) 0.000 1.106 ( 0.000 0.000 0.000) 0.000 1.192 ( 0.000 0.000 0.000) 0.000 1.249 ( 0.000 0.000 0.000) 0.000 1.270 ( 0.000 0.000 0.000) 0.000 1.385 ( 0.000 0.000 0.000) 0.000 1.475 ( 0.000 0.000 0.000) 0.000 1.485 ( 0.000 0.000 0.000) 0.000 1.513 ( 0.000 0.000 0.000) 0.000 1.526 ( 0.000 0.000 0.000) 0.000 1.631 ( 0.000 0.000 0.000) 0.000 1.637 ( 0.000 0.000 0.000) 0.000 1.755 ( 0.000 0.000 0.000) 0.000 1.774 ( 0.000 0.000 0.000) 0.000 1.797 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.882 ( 0.000 0.000 0.000) 0.000 1.970 ( 0.000 0.000 0.000) 0.000 2.063 ( 0.000 0.000 0.000) 0.000 2.137 ( 0.000 0.000 0.000) 0.000 2.155 ( 0.000 0.000 0.000) 0.000 2.368 ( 0.000 0.000 0.000) 0.000 2.375 ( 0.000 0.000 0.000) 0.000 2.383 ( 0.000 0.000 0.000) 0.000 2.392 ( 0.000 0.000 0.000) 0.000 2.418 ( 0.000 0.000 0.000) 0.000 2.427 ( 0.000 0.000 0.000) 0.000 2.517 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.546 ( 0.000 0.000 0.000) 0.000 2.672 ( 0.000 0.000 0.000) 0.000 2.747 ( 0.000 0.000 0.000) 0.000 2.779 ( 0.000 0.000 0.000) 0.000 2.814 ( 0.000 0.000 0.000) 0.000 2.894 ( 0.000 0.000 0.000) 0.000 2.896 ( 0.000 0.000 0.000) 0.000 2.917 ( 0.000 0.000 0.000) 0.000 2.973 ( 0.000 0.000 0.000) 0.000 3.000 ( 0.000 0.000 0.000) 0.000 3.003 ( 0.000 0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.023 ( 0.000 0.000 0.000) 0.000 3.043 ( 0.000 0.000 0.000) 0.000 3.123 ( 0.000 0.000 0.000) 0.000 3.134 ( 0.000 0.000 0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.164 ( 0.000 0.000 0.000) 0.000 3.172 ( 0.000 0.000 0.000) 0.000 3.225 ( 0.000 0.000 0.000) 0.000 3.477 ( 0.000 0.000 0.000) 0.000 3.608 ( 0.000 0.000 0.000) 0.000 3.699 ( 0.000 0.000 0.000) 0.000 3.746 ( 0.000 0.000 0.000) 0.000 3.889 ( 0.000 0.000 0.000) 0.000 3.957 ( 0.000 0.000 0.000) 0.000 3.973 ( 0.000 0.000 0.000) 0.000 4.033 ( 0.000 0.000 0.000) 0.000 4.514 ( 0.000 0.000 0.000) 0.000 4.578 ( 0.000 0.000 0.000) 0.000 4.587 ( 0.000 0.000 0.000) 0.000 4.612 ( 0.000 0.000 0.000) 0.000 4.781 ( 0.000 0.000 0.000) 0.000 4.797 ( 0.000 0.000 0.000) 0.000 4.951 ( 0.000 0.000 0.000) 0.000 4.957 ( 0.000 0.000 0.000) 0.000 5.146 ( 0.000 0.000 0.000) 0.000 5.199 ( 0.000 0.000 0.000) 0.000 5.208 ( 0.000 0.000 0.000) 0.000 5.662 ( 0.000 0.000 0.000) 0.000 5.672 ( 0.000 0.000 0.000) 0.000 5.842 ( 0.000 0.000 0.000) 0.000 6.021 ( 0.000 0.000 0.000) 0.000 6.040 ( 0.000 0.000 0.000) 0.000 6.594 ( 0.000 0.000 0.000) 0.000 6.621 ( 0.000 0.000 0.000) 0.000 6.738 ( 0.000 0.000 0.000) 0.000 6.867 ( 0.000 0.000 0.000) 0.000 6.936 ( 0.000 0.000 0.000) 0.000 6.993 ( 0.000 0.000 0.000) 0.000 7.095 ( 0.000 0.000 0.000) 0.000 7.164 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( 18.627 0.000 0.000) 18.627 0.407 ( 21.132 0.000 0.000) 21.132 0.689 ( 35.612 0.000 0.000) 35.612 0.939 ( -9.432 0.000 0.000) 9.432 1.099 ( -11.972 0.000 0.000) 11.972 1.143 ( -2.812 0.000 0.000) 2.812 1.160 ( -6.493 0.000 0.000) 6.493 1.273 ( -0.614 0.000 0.000) 0.614 1.319 ( 4.764 0.000 0.000) 4.764 1.359 ( -1.630 0.000 0.000) 1.630 1.504 ( -4.020 0.000 0.000) 4.020 1.534 ( -5.374 0.000 0.000) 5.374 1.609 ( 7.886 0.000 0.000) 7.886 1.639 ( -7.102 0.000 0.000) 7.102 1.680 ( 4.564 0.000 0.000) 4.564 1.709 ( 2.822 0.000 0.000) 2.822 1.757 ( -6.150 0.000 0.000) 6.150 1.819 ( 3.627 0.000 0.000) 3.627 1.830 ( -2.068 0.000 0.000) 2.068 1.938 ( -5.311 0.000 0.000) 5.311 2.062 ( -3.534 0.000 0.000) 3.534 2.074 ( 7.899 0.000 0.000) 7.899 2.104 ( 4.360 0.000 0.000) 4.360 2.156 ( -2.723 0.000 0.000) 2.723 2.173 ( 0.130 0.000 0.000) 0.130 2.330 ( -4.563 0.000 0.000) 4.563 2.340 ( -5.114 0.000 0.000) 5.114 2.355 ( 0.221 0.000 0.000) 0.221 2.406 ( 0.029 0.000 0.000) 0.029 2.410 ( -3.002 0.000 0.000) 3.002 2.510 ( -6.900 0.000 0.000) 6.900 2.546 ( 1.772 0.000 0.000) 1.772 2.625 ( 2.727 0.000 0.000) 2.727 2.676 ( -7.906 0.000 0.000) 7.906 2.748 ( 9.317 0.000 0.000) 9.317 2.785 ( -1.473 0.000 0.000) 1.473 2.834 ( 2.022 0.000 0.000) 2.022 2.890 ( -5.120 0.000 0.000) 5.120 2.893 ( -0.247 0.000 0.000) 0.247 2.920 ( 1.777 0.000 0.000) 1.777 2.956 ( -2.736 0.000 0.000) 2.736 2.964 ( -0.868 0.000 0.000) 0.868 3.025 ( -0.577 0.000 0.000) 0.577 3.044 ( 0.475 0.000 0.000) 0.475 3.045 ( -2.512 0.000 0.000) 2.512 3.084 ( 5.269 0.000 0.000) 5.269 3.112 ( -2.041 0.000 0.000) 2.041 3.153 ( -0.377 0.000 0.000) 0.377 3.163 ( 4.395 0.000 0.000) 4.395 3.183 ( 1.060 0.000 0.000) 1.060 3.222 ( -0.480 0.000 0.000) 0.480 3.272 ( 1.231 0.000 0.000) 1.231 3.482 ( -1.461 0.000 0.000) 1.461 3.576 ( -3.534 0.000 0.000) 3.534 3.729 ( 2.483 0.000 0.000) 2.483 3.767 ( 1.331 0.000 0.000) 1.331 3.916 ( 2.568 0.000 0.000) 2.568 3.973 ( 1.761 0.000 0.000) 1.761 3.979 ( 0.162 0.000 0.000) 0.162 4.038 ( -0.405 0.000 0.000) 0.405 4.526 ( 1.188 0.000 0.000) 1.188 4.572 ( -0.662 0.000 0.000) 0.662 4.591 ( 0.348 0.000 0.000) 0.348 4.608 ( -0.396 0.000 0.000) 0.396 4.780 ( 0.000 0.000 0.000) 0.000 4.793 ( -0.455 0.000 0.000) 0.455 4.952 ( 0.130 0.000 0.000) 0.130 4.957 ( -0.043 0.000 0.000) 0.043 5.229 ( 2.998 0.000 0.000) 2.998 5.259 ( 3.896 0.000 0.000) 3.896 5.445 ( 0.435 0.000 0.000) 0.435 5.533 ( -5.850 0.000 0.000) 5.850 5.830 ( 7.509 0.000 0.000) 7.509 5.853 ( 1.093 0.000 0.000) 1.093 6.033 ( 3.227 0.000 0.000) 3.227 6.469 ( -10.517 0.000 0.000) 10.517 6.648 ( 3.354 0.000 0.000) 3.354 6.649 ( 2.882 0.000 0.000) 2.882 6.834 ( -3.177 0.000 0.000) 3.177 6.891 ( -5.956 0.000 0.000) 5.956 6.953 ( -0.314 0.000 0.000) 0.314 6.963 ( -0.324 0.000 0.000) 0.324 7.146 ( 2.962 0.000 0.000) 2.962 7.181 ( 0.402 0.000 0.000) 0.402 ======================= Grid point 2 (3/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( -16.059 0.000 0.000) 16.059 0.692 ( 16.059 0.000 0.000) 16.059 0.790 ( -19.028 0.000 0.000) 19.028 0.790 ( 19.028 0.000 0.000) 19.028 1.083 ( -0.351 0.000 0.000) 0.351 1.083 ( 0.351 0.000 0.000) 0.351 1.334 ( -29.555 0.000 0.000) 29.555 1.334 ( 29.555 0.000 0.000) 29.555 1.377 ( -10.173 0.000 0.000) 10.173 1.377 ( 10.173 0.000 0.000) 10.173 1.388 ( -1.291 0.000 0.000) 1.291 1.388 ( 1.291 0.000 0.000) 1.291 1.493 ( -4.883 0.000 0.000) 4.883 1.493 ( 4.883 0.000 0.000) 4.883 1.734 ( -0.437 0.000 0.000) 0.437 1.734 ( 0.437 0.000 0.000) 0.437 1.741 ( -5.883 0.000 0.000) 5.883 1.741 ( 5.883 0.000 0.000) 5.883 1.869 ( -1.127 0.000 0.000) 1.127 1.869 ( 1.127 0.000 0.000) 1.127 2.148 ( -1.596 0.000 0.000) 1.596 2.148 ( 1.596 0.000 0.000) 1.596 2.216 ( -6.839 0.000 0.000) 6.839 2.216 ( 6.839 0.000 0.000) 6.839 2.221 ( -7.214 0.000 0.000) 7.214 2.221 ( 7.214 0.000 0.000) 7.214 2.237 ( -11.874 0.000 0.000) 11.874 2.237 ( 11.874 0.000 0.000) 11.874 2.422 ( -1.044 0.000 0.000) 1.044 2.422 ( 1.044 0.000 0.000) 1.044 2.459 ( -6.914 0.000 0.000) 6.914 2.459 ( 6.914 0.000 0.000) 6.914 2.669 ( -3.670 0.000 0.000) 3.670 2.669 ( 3.670 0.000 0.000) 3.670 2.737 ( -3.597 0.000 0.000) 3.597 2.737 ( 3.597 0.000 0.000) 3.597 2.875 ( -1.810 0.000 0.000) 1.810 2.875 ( 1.810 0.000 0.000) 1.810 2.945 ( -0.991 0.000 0.000) 0.991 2.945 ( 0.991 0.000 0.000) 0.991 2.951 ( -6.456 0.000 0.000) 6.456 2.951 ( 6.456 0.000 0.000) 6.456 2.974 ( -3.381 0.000 0.000) 3.381 2.974 ( 3.381 0.000 0.000) 3.381 3.070 ( -2.074 0.000 0.000) 2.074 3.070 ( 2.074 0.000 0.000) 2.074 3.158 ( -0.858 0.000 0.000) 0.858 3.158 ( 0.858 0.000 0.000) 0.858 3.206 ( -1.153 0.000 0.000) 1.153 3.206 ( 1.153 0.000 0.000) 1.153 3.248 ( -4.020 0.000 0.000) 4.020 3.248 ( 4.020 0.000 0.000) 4.020 3.496 ( -3.566 0.000 0.000) 3.566 3.496 ( 3.566 0.000 0.000) 3.566 3.769 ( -1.256 0.000 0.000) 1.256 3.769 ( 1.256 0.000 0.000) 1.256 3.964 ( -1.901 0.000 0.000) 1.901 3.964 ( 1.901 0.000 0.000) 1.901 4.014 ( -2.104 0.000 0.000) 2.104 4.014 ( 2.104 0.000 0.000) 2.104 4.552 ( -1.388 0.000 0.000) 1.388 4.552 ( 1.388 0.000 0.000) 1.388 4.599 ( -0.502 0.000 0.000) 0.502 4.599 ( 0.502 0.000 0.000) 0.502 4.784 ( -0.384 0.000 0.000) 0.384 4.784 ( 0.384 0.000 0.000) 0.384 4.955 ( -0.128 0.000 0.000) 0.128 4.955 ( 0.128 0.000 0.000) 0.128 5.286 ( -1.752 0.000 0.000) 1.752 5.286 ( 1.752 0.000 0.000) 1.752 5.460 ( -1.713 0.000 0.000) 1.713 5.460 ( 1.713 0.000 0.000) 1.713 5.877 ( -0.921 0.000 0.000) 0.921 5.877 ( 0.921 0.000 0.000) 0.921 6.220 ( -14.227 0.000 0.000) 14.227 6.220 ( 14.227 0.000 0.000) 14.227 6.703 ( -0.420 0.000 0.000) 0.420 6.703 ( 0.420 0.000 0.000) 0.420 6.792 ( -1.856 0.000 0.000) 1.856 6.792 ( 1.856 0.000 0.000) 1.856 6.956 ( -0.322 0.000 0.000) 0.322 6.956 ( 0.322 0.000 0.000) 0.322 7.181 ( -0.712 0.000 0.000) 0.712 7.181 ( 0.712 0.000 0.000) 0.712 ======================= Grid point 5 (4/42) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 0.000 21.527 0.000) 21.527 0.468 ( 0.000 23.361 0.000) 23.361 0.745 ( 0.000 36.196 0.000) 36.196 1.121 ( 0.000 5.718 0.000) 5.718 1.191 ( 0.000 8.227 0.000) 8.227 1.220 ( 0.000 1.084 0.000) 1.084 1.286 ( 0.000 3.905 0.000) 3.905 1.314 ( 0.000 2.447 0.000) 2.447 1.450 ( 0.000 0.069 0.000) 0.069 1.458 ( 0.000 2.504 0.000) 2.504 1.468 ( 0.000 6.600 0.000) 6.600 1.543 ( 0.000 1.371 0.000) 1.371 1.641 ( 0.000 7.584 0.000) 7.584 1.700 ( 0.000 3.228 0.000) 3.228 1.716 ( 0.000 10.403 0.000) 10.403 1.739 ( 0.000 -3.089 0.000) 3.089 1.760 ( 0.000 0.788 0.000) 0.788 1.846 ( 0.000 7.846 0.000) 7.846 1.867 ( 0.000 -5.767 0.000) 5.767 1.940 ( 0.000 7.945 0.000) 7.945 2.040 ( 0.000 7.788 0.000) 7.788 2.056 ( 0.000 5.843 0.000) 5.843 2.169 ( 0.000 -0.653 0.000) 0.653 2.269 ( 0.000 5.588 0.000) 5.588 2.285 ( 0.000 -3.005 0.000) 3.005 2.367 ( 0.000 -3.622 0.000) 3.622 2.417 ( 0.000 1.550 0.000) 1.550 2.433 ( 0.000 0.676 0.000) 0.676 2.478 ( 0.000 9.119 0.000) 9.119 2.479 ( 0.000 6.625 0.000) 6.625 2.489 ( 0.000 -3.323 0.000) 3.323 2.541 ( 0.000 2.389 0.000) 2.389 2.548 ( 0.000 -0.415 0.000) 0.415 2.643 ( 0.000 -2.010 0.000) 2.010 2.752 ( 0.000 -1.605 0.000) 1.605 2.754 ( 0.000 0.433 0.000) 0.433 2.836 ( 0.000 -0.068 0.000) 0.068 2.857 ( 0.000 -1.950 0.000) 1.950 2.888 ( 0.000 -0.012 0.000) 0.012 2.905 ( 0.000 -4.693 0.000) 4.693 2.918 ( 0.000 -3.293 0.000) 3.293 2.925 ( 0.000 -0.322 0.000) 0.322 2.974 ( 0.000 -2.621 0.000) 2.621 3.034 ( 0.000 -0.118 0.000) 0.118 3.051 ( 0.000 4.026 0.000) 4.026 3.151 ( 0.000 6.266 0.000) 6.266 3.151 ( 0.000 2.938 0.000) 2.938 3.166 ( 0.000 2.371 0.000) 2.371 3.166 ( 0.000 3.909 0.000) 3.909 3.192 ( 0.000 2.702 0.000) 2.702 3.230 ( 0.000 2.691 0.000) 2.691 3.270 ( 0.000 3.520 0.000) 3.520 3.458 ( 0.000 -1.034 0.000) 1.034 3.561 ( 0.000 -4.045 0.000) 4.045 3.697 ( 0.000 -0.154 0.000) 0.154 3.719 ( 0.000 -2.580 0.000) 2.580 3.877 ( 0.000 -0.877 0.000) 0.877 3.884 ( 0.000 -5.697 0.000) 5.697 3.953 ( 0.000 -1.963 0.000) 1.963 3.980 ( 0.000 -3.956 0.000) 3.956 4.690 ( 0.000 14.565 0.000) 14.565 4.694 ( 0.000 10.144 0.000) 10.144 4.773 ( 0.000 13.163 0.000) 13.163 4.887 ( 0.000 8.289 0.000) 8.289 4.901 ( 0.000 6.887 0.000) 6.887 4.937 ( 0.000 12.643 0.000) 12.643 5.051 ( 0.000 7.112 0.000) 7.112 5.191 ( 0.000 5.027 0.000) 5.027 5.215 ( 0.000 1.688 0.000) 1.688 5.281 ( 0.000 8.055 0.000) 8.055 5.675 ( 0.000 1.293 0.000) 1.293 5.778 ( 0.000 10.707 0.000) 10.707 5.863 ( 0.000 2.050 0.000) 2.050 6.057 ( 0.000 3.218 0.000) 3.218 6.061 ( 0.000 1.319 0.000) 1.319 6.509 ( 0.000 -8.173 0.000) 8.173 6.538 ( 0.000 -7.961 0.000) 7.961 6.648 ( 0.000 -8.347 0.000) 8.347 6.787 ( 0.000 -7.884 0.000) 7.884 6.834 ( 0.000 -9.751 0.000) 9.751 6.876 ( 0.000 -10.983 0.000) 10.983 6.894 ( 0.000 -0.948 0.000) 0.948 6.987 ( 0.000 -10.470 0.000) 10.470 7.060 ( 0.000 -9.842 0.000) 9.842 ======================= Grid point 6 (5/42) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 13.782 13.721 0.000) 19.448 0.582 ( 10.664 18.086 0.000) 20.996 0.998 ( 18.962 22.584 0.000) 29.488 1.049 ( -4.486 12.947 0.000) 13.702 1.177 ( -6.380 4.924 0.000) 8.059 1.184 ( -2.637 4.310 0.000) 5.053 1.209 ( -9.838 6.066 0.000) 11.558 1.282 ( 0.304 3.250 0.000) 3.264 1.325 ( -2.186 -0.856 0.000) 2.347 1.433 ( 2.785 5.733 0.000) 6.374 1.528 ( 0.543 1.085 0.000) 1.213 1.577 ( -4.254 1.272 0.000) 4.441 1.646 ( -5.954 1.365 0.000) 6.109 1.672 ( 1.468 7.870 0.000) 8.006 1.682 ( 5.101 6.311 0.000) 8.114 1.797 ( 4.632 5.043 0.000) 6.847 1.811 ( 0.048 0.875 0.000) 0.876 1.875 ( 2.570 7.779 0.000) 8.192 1.904 ( 3.265 -1.210 0.000) 3.482 1.953 ( -4.925 4.698 0.000) 6.807 2.003 ( -1.397 3.149 0.000) 3.445 2.070 ( -3.160 5.539 0.000) 6.376 2.141 ( -3.983 -4.288 0.000) 5.852 2.166 ( -2.906 1.898 0.000) 3.471 2.240 ( -4.964 -4.693 0.000) 6.832 2.297 ( 0.269 8.832 0.000) 8.836 2.313 ( -2.844 0.880 0.000) 2.977 2.433 ( -0.452 1.691 0.000) 1.750 2.445 ( 0.261 4.337 0.000) 4.345 2.500 ( -4.822 0.309 0.000) 4.832 2.507 ( -0.420 6.856 0.000) 6.869 2.567 ( 4.352 0.749 0.000) 4.416 2.615 ( 2.314 -0.402 0.000) 2.348 2.673 ( -7.009 1.362 0.000) 7.140 2.706 ( 7.915 -2.770 0.000) 8.386 2.783 ( 0.801 -0.430 0.000) 0.909 2.817 ( -1.256 -1.719 0.000) 2.130 2.838 ( -4.201 -0.483 0.000) 4.228 2.854 ( -0.205 -3.129 0.000) 3.135 2.910 ( -0.957 -2.157 0.000) 2.359 2.918 ( -0.975 -2.736 0.000) 2.904 2.938 ( -3.147 0.014 0.000) 3.147 2.955 ( 1.613 -1.999 0.000) 2.569 3.029 ( -1.701 -2.742 0.000) 3.227 3.097 ( 4.713 3.475 0.000) 5.856 3.106 ( 0.700 2.658 0.000) 2.749 3.146 ( -1.045 2.319 0.000) 2.544 3.153 ( 0.971 4.494 0.000) 4.598 3.204 ( 3.326 3.728 0.000) 4.996 3.232 ( 0.893 2.604 0.000) 2.753 3.274 ( -0.096 3.775 0.000) 3.776 3.285 ( 2.309 1.718 0.000) 2.878 3.453 ( 0.132 -0.954 0.000) 0.963 3.534 ( -2.840 -3.555 0.000) 4.550 3.718 ( 1.751 -0.876 0.000) 1.958 3.741 ( 1.372 -2.369 0.000) 2.738 3.892 ( 1.703 -3.472 0.000) 3.867 3.913 ( 2.701 -3.066 0.000) 4.086 3.950 ( -0.362 -2.547 0.000) 2.572 3.983 ( -0.113 -3.674 0.000) 3.675 4.697 ( 0.685 14.537 0.000) 14.553 4.702 ( 0.607 11.357 0.000) 11.374 4.780 ( 0.927 13.926 0.000) 13.957 4.865 ( -2.119 9.204 0.000) 9.445 4.913 ( 0.787 10.642 0.000) 10.671 4.935 ( -0.251 12.813 0.000) 12.815 5.055 ( 0.527 7.160 0.000) 7.180 5.134 ( -3.857 7.134 0.000) 8.110 5.260 ( 3.115 2.943 0.000) 4.286 5.314 ( 2.233 5.929 0.000) 6.336 5.600 ( -3.973 5.873 0.000) 7.091 5.747 ( -14.592 13.593 0.000) 19.942 5.898 ( 7.314 7.501 0.000) 10.477 5.917 ( -0.889 8.574 0.000) 8.620 6.065 ( 2.874 2.894 0.000) 4.078 6.482 ( -7.079 -4.077 0.000) 8.169 6.565 ( 2.687 -8.238 0.000) 8.666 6.586 ( -1.202 -5.335 0.000) 5.469 6.752 ( -3.310 -8.080 0.000) 8.731 6.787 ( -5.498 -10.005 0.000) 11.416 6.843 ( -0.601 -10.196 0.000) 10.213 6.847 ( -1.561 -6.659 0.000) 6.839 7.033 ( 2.774 -10.836 0.000) 11.185 7.067 ( 0.381 -10.508 0.000) 10.515 ======================= Grid point 7 (6/42) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( -6.051 10.120 0.000) 11.791 0.798 ( 6.051 10.120 0.000) 11.791 0.910 ( -10.541 9.740 0.000) 14.352 0.910 ( 10.541 9.740 0.000) 14.352 1.143 ( -0.271 5.950 0.000) 5.956 1.143 ( 0.271 5.950 0.000) 5.956 1.310 ( -2.223 0.983 0.000) 2.431 1.310 ( 2.223 0.983 0.000) 2.431 1.458 ( -15.700 7.851 0.000) 17.554 1.458 ( 15.700 7.851 0.000) 17.554 1.526 ( -3.362 3.626 0.000) 4.945 1.526 ( 3.362 3.626 0.000) 4.945 1.559 ( -13.443 9.996 0.000) 16.752 1.559 ( 13.443 9.996 0.000) 16.752 1.724 ( -1.967 6.435 0.000) 6.729 1.724 ( 1.967 6.435 0.000) 6.729 1.862 ( -1.886 3.137 0.000) 3.660 1.862 ( 1.886 3.137 0.000) 3.660 1.923 ( -1.816 6.898 0.000) 7.133 1.923 ( 1.816 6.898 0.000) 7.133 2.045 ( -3.885 -5.334 0.000) 6.599 2.045 ( 3.885 -5.334 0.000) 6.599 2.105 ( -7.935 -5.272 0.000) 9.527 2.105 ( 7.935 -5.272 0.000) 9.527 2.263 ( -4.932 2.216 0.000) 5.407 2.263 ( 4.932 2.216 0.000) 5.407 2.347 ( -5.365 5.184 0.000) 7.461 2.347 ( 5.365 5.184 0.000) 7.461 2.452 ( -0.138 2.893 0.000) 2.896 2.452 ( 0.138 2.893 0.000) 2.896 2.547 ( -4.487 6.604 0.000) 7.984 2.547 ( 4.487 6.604 0.000) 7.984 2.660 ( -2.814 0.655 0.000) 2.889 2.660 ( 2.814 0.655 0.000) 2.889 2.744 ( -1.865 -0.905 0.000) 2.073 2.744 ( 1.865 -0.905 0.000) 2.073 2.808 ( -1.543 -2.528 0.000) 2.961 2.808 ( 1.543 -2.528 0.000) 2.961 2.883 ( -2.365 -3.672 0.000) 4.368 2.883 ( 2.365 -3.672 0.000) 4.368 2.907 ( -0.643 -2.255 0.000) 2.345 2.907 ( 0.643 -2.255 0.000) 2.345 2.977 ( -1.754 -1.025 0.000) 2.032 2.977 ( 1.754 -1.025 0.000) 2.032 3.121 ( -0.609 3.699 0.000) 3.749 3.121 ( 0.609 3.699 0.000) 3.749 3.182 ( -0.662 2.445 0.000) 2.533 3.182 ( 0.662 2.445 0.000) 2.533 3.248 ( -0.527 2.355 0.000) 2.413 3.248 ( 0.527 2.355 0.000) 2.413 3.273 ( -2.000 2.385 0.000) 3.113 3.273 ( 2.000 2.385 0.000) 3.113 3.476 ( -2.423 -1.407 0.000) 2.802 3.476 ( 2.423 -1.407 0.000) 2.802 3.746 ( -0.890 -1.956 0.000) 2.149 3.746 ( 0.890 -1.956 0.000) 2.149 3.931 ( -1.847 -3.286 0.000) 3.769 3.931 ( 1.847 -3.286 0.000) 3.769 3.963 ( -2.074 -3.197 0.000) 3.811 3.963 ( 2.074 -3.197 0.000) 3.811 4.707 ( -0.164 13.617 0.000) 13.618 4.707 ( 0.164 13.617 0.000) 13.618 4.814 ( -2.657 13.826 0.000) 14.079 4.814 ( 2.657 13.826 0.000) 14.079 4.926 ( -0.649 12.635 0.000) 12.651 4.926 ( 0.649 12.635 0.000) 12.651 5.077 ( -1.928 7.876 0.000) 8.109 5.077 ( 1.928 7.876 0.000) 8.109 5.317 ( -2.158 3.373 0.000) 4.004 5.317 ( 2.158 3.373 0.000) 4.004 5.581 ( -2.948 10.680 0.000) 11.079 5.581 ( 2.948 10.680 0.000) 11.079 5.936 ( -1.302 6.617 0.000) 6.744 5.936 ( 1.302 6.617 0.000) 6.744 6.252 ( -14.065 1.957 0.000) 14.200 6.252 ( 14.065 1.957 0.000) 14.200 6.612 ( -0.142 -8.849 0.000) 8.851 6.612 ( 0.142 -8.849 0.000) 8.851 6.704 ( -0.811 -8.548 0.000) 8.587 6.704 ( 0.811 -8.548 0.000) 8.587 6.837 ( -0.081 -10.030 0.000) 10.030 6.837 ( 0.081 -10.030 0.000) 10.030 7.066 ( -0.721 -10.863 0.000) 10.887 7.066 ( 0.721 -10.863 0.000) 10.887 ======================= Grid point 10 (7/42) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 0.000 19.974 0.000) 19.974 0.905 ( 0.000 21.213 0.000) 21.213 1.226 ( 0.000 0.498 0.000) 0.498 1.251 ( 0.000 6.560 0.000) 6.560 1.338 ( 0.000 1.581 0.000) 1.581 1.346 ( 0.000 20.832 0.000) 20.832 1.401 ( 0.000 7.544 0.000) 7.544 1.411 ( 0.000 11.866 0.000) 11.866 1.542 ( 0.000 4.181 0.000) 4.181 1.569 ( 0.000 16.315 0.000) 16.315 1.572 ( 0.000 1.641 0.000) 1.641 1.572 ( 0.000 5.436 0.000) 5.436 1.694 ( 0.000 1.824 0.000) 1.824 1.747 ( 0.000 2.422 0.000) 2.422 1.765 ( 0.000 -2.441 0.000) 2.441 1.787 ( 0.000 1.165 0.000) 1.165 1.819 ( 0.000 7.027 0.000) 7.027 2.013 ( 0.000 7.215 0.000) 7.215 2.016 ( 0.000 6.630 0.000) 6.630 2.076 ( 0.000 3.330 0.000) 3.330 2.130 ( 0.000 8.981 0.000) 8.981 2.190 ( 0.000 8.786 0.000) 8.786 2.205 ( 0.000 4.354 0.000) 4.354 2.262 ( 0.000 -0.905 0.000) 0.905 2.278 ( 0.000 -5.136 0.000) 5.136 2.330 ( 0.000 2.926 0.000) 2.926 2.423 ( 0.000 -2.558 0.000) 2.558 2.451 ( 0.000 -0.040 0.000) 0.040 2.519 ( 0.000 -1.068 0.000) 1.068 2.530 ( 0.000 9.686 0.000) 9.686 2.607 ( 0.000 4.309 0.000) 4.309 2.623 ( 0.000 -0.295 0.000) 0.295 2.624 ( 0.000 5.445 0.000) 5.445 2.674 ( 0.000 8.425 0.000) 8.425 2.733 ( 0.000 -2.805 0.000) 2.805 2.749 ( 0.000 0.748 0.000) 0.748 2.778 ( 0.000 -4.095 0.000) 4.095 2.840 ( 0.000 2.277 0.000) 2.277 2.884 ( 0.000 1.017 0.000) 1.017 2.897 ( 0.000 2.700 0.000) 2.700 2.915 ( 0.000 3.239 0.000) 3.239 2.948 ( 0.000 2.127 0.000) 2.127 2.953 ( 0.000 0.873 0.000) 0.873 3.036 ( 0.000 0.755 0.000) 0.755 3.142 ( 0.000 4.957 0.000) 4.957 3.201 ( 0.000 0.789 0.000) 0.789 3.226 ( 0.000 2.716 0.000) 2.716 3.228 ( 0.000 1.256 0.000) 1.256 3.254 ( 0.000 3.013 0.000) 3.013 3.263 ( 0.000 2.961 0.000) 2.961 3.264 ( 0.000 5.024 0.000) 5.024 3.326 ( 0.000 1.696 0.000) 1.696 3.455 ( 0.000 0.128 0.000) 0.128 3.488 ( 0.000 -2.493 0.000) 2.493 3.653 ( 0.000 -3.912 0.000) 3.912 3.700 ( 0.000 0.749 0.000) 0.749 3.785 ( 0.000 -3.842 0.000) 3.842 3.863 ( 0.000 -0.464 0.000) 0.464 3.904 ( 0.000 -2.883 0.000) 2.883 3.912 ( 0.000 -2.741 0.000) 2.741 4.889 ( 0.000 8.117 0.000) 8.117 4.898 ( 0.000 5.169 0.000) 5.169 4.992 ( 0.000 7.030 0.000) 7.030 5.017 ( 0.000 3.908 0.000) 3.908 5.118 ( 0.000 12.787 0.000) 12.787 5.164 ( 0.000 9.421 0.000) 9.421 5.166 ( 0.000 4.525 0.000) 4.525 5.260 ( 0.000 2.320 0.000) 2.320 5.362 ( 0.000 12.899 0.000) 12.899 5.509 ( 0.000 12.878 0.000) 12.878 5.708 ( 0.000 1.802 0.000) 1.802 5.892 ( 0.000 -1.425 0.000) 1.425 6.004 ( 0.000 4.605 0.000) 4.605 6.016 ( 0.000 -8.409 0.000) 8.409 6.105 ( 0.000 3.256 0.000) 3.256 6.323 ( 0.000 -8.463 0.000) 8.463 6.336 ( 0.000 -12.410 0.000) 12.410 6.482 ( 0.000 -6.767 0.000) 6.767 6.583 ( 0.000 -11.843 0.000) 11.843 6.607 ( 0.000 -11.825 0.000) 11.825 6.666 ( 0.000 -5.507 0.000) 5.507 6.726 ( 0.000 -14.435 0.000) 14.435 6.834 ( 0.000 -11.092 0.000) 11.092 6.863 ( 0.000 -2.293 0.000) 2.293 ======================= Grid point 11 (8/42) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 4.883 16.583 0.000) 17.287 0.958 ( 5.207 19.272 0.000) 19.963 1.251 ( 2.169 2.502 0.000) 3.311 1.271 ( 1.381 5.782 0.000) 5.945 1.280 ( -6.102 13.541 0.000) 14.852 1.322 ( -13.555 4.800 0.000) 14.380 1.379 ( 1.092 7.110 0.000) 7.193 1.399 ( -0.644 8.371 0.000) 8.395 1.480 ( 4.264 3.346 0.000) 5.420 1.528 ( 3.656 15.165 0.000) 15.599 1.588 ( -3.309 1.565 0.000) 3.661 1.632 ( 3.822 13.179 0.000) 13.722 1.694 ( -2.446 3.722 0.000) 4.454 1.781 ( 2.763 0.472 0.000) 2.803 1.790 ( 4.248 4.311 0.000) 6.052 1.819 ( 4.114 -2.159 0.000) 4.646 1.896 ( 5.197 6.758 0.000) 8.525 1.950 ( -3.554 6.557 0.000) 7.458 1.977 ( -7.129 -0.319 0.000) 7.136 2.020 ( -4.388 -3.695 0.000) 5.736 2.106 ( -0.239 7.646 0.000) 7.649 2.170 ( -4.225 3.625 0.000) 5.567 2.185 ( -8.135 1.920 0.000) 8.358 2.202 ( -0.656 8.720 0.000) 8.745 2.265 ( 0.003 11.559 0.000) 11.559 2.368 ( 2.769 3.025 0.000) 4.101 2.423 ( 0.480 3.584 0.000) 3.616 2.451 ( -1.169 -0.114 0.000) 1.174 2.495 ( -0.883 1.462 0.000) 1.708 2.561 ( 1.785 5.190 0.000) 5.489 2.574 ( -0.271 -0.180 0.000) 0.325 2.578 ( -0.992 4.803 0.000) 4.904 2.674 ( 2.091 0.839 0.000) 2.253 2.682 ( -0.654 0.189 0.000) 0.681 2.719 ( 1.608 -2.885 0.000) 3.303 2.764 ( 1.631 5.663 0.000) 5.893 2.801 ( -0.890 1.503 0.000) 1.747 2.834 ( -1.273 0.301 0.000) 1.308 2.847 ( -2.775 -1.742 0.000) 3.276 2.891 ( -1.770 5.109 0.000) 5.407 2.905 ( 2.866 0.609 0.000) 2.930 2.962 ( -4.135 1.842 0.000) 4.527 2.966 ( 0.168 3.527 0.000) 3.531 2.979 ( -2.204 -1.786 0.000) 2.837 3.173 ( -1.016 4.057 0.000) 4.182 3.177 ( 3.665 4.179 0.000) 5.559 3.185 ( -0.100 1.447 0.000) 1.451 3.237 ( -0.112 2.134 0.000) 2.137 3.269 ( 0.132 2.924 0.000) 2.927 3.274 ( 2.865 2.449 0.000) 3.769 3.328 ( 1.717 2.441 0.000) 2.985 3.332 ( -0.697 2.103 0.000) 2.216 3.452 ( 0.172 0.143 0.000) 0.223 3.469 ( -1.244 -2.548 0.000) 2.836 3.687 ( 2.208 -2.848 0.000) 3.604 3.705 ( 0.338 -0.098 0.000) 0.352 3.803 ( 2.097 -4.004 0.000) 4.520 3.885 ( 2.003 -0.842 0.000) 2.173 3.889 ( -1.108 -3.185 0.000) 3.372 3.925 ( 0.487 -2.414 0.000) 2.462 4.920 ( 2.888 8.941 0.000) 9.395 4.934 ( 3.302 6.798 0.000) 7.558 5.015 ( 1.633 7.793 0.000) 7.962 5.018 ( -0.348 5.789 0.000) 5.800 5.131 ( 1.423 10.314 0.000) 10.412 5.164 ( 0.421 7.496 0.000) 7.507 5.169 ( 0.124 6.355 0.000) 6.356 5.247 ( -1.564 4.306 0.000) 4.582 5.377 ( 1.826 10.933 0.000) 11.084 5.494 ( -1.880 11.321 0.000) 11.476 5.698 ( -0.257 3.090 0.000) 3.101 5.837 ( -5.212 -0.813 0.000) 5.275 6.040 ( 2.181 -4.108 0.000) 4.651 6.050 ( 4.579 -1.398 0.000) 4.787 6.111 ( 0.392 3.566 0.000) 3.587 6.334 ( -0.938 -4.832 0.000) 4.923 6.355 ( 2.042 -12.326 0.000) 12.494 6.393 ( -6.072 -11.464 0.000) 12.973 6.558 ( -2.350 -10.521 0.000) 10.781 6.585 ( -4.354 -6.125 0.000) 7.515 6.631 ( 1.444 -9.082 0.000) 9.196 6.776 ( 2.684 -13.079 0.000) 13.351 6.794 ( -4.074 -6.059 0.000) 7.301 6.836 ( -1.906 -6.313 0.000) 6.595 ======================= Grid point 12 (9/42) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -6.700 10.920 0.000) 12.812 1.016 ( 6.700 10.920 0.000) 12.812 1.144 ( -3.160 14.106 0.000) 14.456 1.144 ( 3.160 14.106 0.000) 14.456 1.293 ( -1.301 8.380 0.000) 8.480 1.293 ( 1.301 8.380 0.000) 8.480 1.382 ( -1.188 5.931 0.000) 6.049 1.382 ( 1.188 5.931 0.000) 6.049 1.546 ( -0.115 3.679 0.000) 3.680 1.546 ( 0.115 3.679 0.000) 3.680 1.592 ( -7.245 2.756 0.000) 7.751 1.592 ( 7.245 2.756 0.000) 7.751 1.799 ( -6.858 6.643 0.000) 9.548 1.799 ( 6.858 6.643 0.000) 9.548 1.882 ( -1.949 -4.070 0.000) 4.513 1.882 ( 1.949 -4.070 0.000) 4.513 1.904 ( -1.010 7.900 0.000) 7.965 1.904 ( 1.010 7.900 0.000) 7.965 1.924 ( -4.879 6.420 0.000) 8.063 1.924 ( 4.879 6.420 0.000) 8.063 2.051 ( -4.061 0.146 0.000) 4.063 2.051 ( 4.061 0.146 0.000) 4.063 2.159 ( -2.415 10.626 0.000) 10.897 2.159 ( 2.415 10.626 0.000) 10.897 2.335 ( -4.508 5.978 0.000) 7.487 2.335 ( 4.508 5.978 0.000) 7.487 2.436 ( -0.308 4.518 0.000) 4.528 2.436 ( 0.308 4.518 0.000) 4.528 2.526 ( -2.983 4.519 0.000) 5.415 2.526 ( 2.983 4.519 0.000) 5.415 2.596 ( -0.872 0.188 0.000) 0.892 2.596 ( 0.872 0.188 0.000) 0.892 2.694 ( -3.466 -1.870 0.000) 3.938 2.694 ( 3.466 -1.870 0.000) 3.938 2.741 ( -4.486 -0.647 0.000) 4.533 2.741 ( 4.486 -0.647 0.000) 4.533 2.814 ( -1.578 4.007 0.000) 4.307 2.814 ( 1.578 4.007 0.000) 4.307 2.853 ( -3.000 0.567 0.000) 3.053 2.853 ( 3.000 0.567 0.000) 3.053 2.897 ( -0.736 2.575 0.000) 2.679 2.897 ( 0.736 2.575 0.000) 2.679 2.969 ( -0.354 1.520 0.000) 1.560 2.969 ( 0.354 1.520 0.000) 1.560 3.182 ( -0.347 2.425 0.000) 2.449 3.182 ( 0.347 2.425 0.000) 2.449 3.248 ( -2.209 3.582 0.000) 4.208 3.248 ( 2.209 3.582 0.000) 4.208 3.277 ( -3.680 0.756 0.000) 3.756 3.277 ( 3.680 0.756 0.000) 3.756 3.319 ( -1.831 2.416 0.000) 3.031 3.319 ( 1.831 2.416 0.000) 3.031 3.460 ( -0.194 -0.595 0.000) 0.626 3.460 ( 0.194 -0.595 0.000) 0.626 3.708 ( -0.204 -1.541 0.000) 1.554 3.708 ( 0.204 -1.541 0.000) 1.554 3.854 ( -2.629 -3.725 0.000) 4.559 3.854 ( 2.629 -3.725 0.000) 4.559 3.919 ( -1.182 -1.681 0.000) 2.055 3.919 ( 1.182 -1.681 0.000) 2.055 4.972 ( -1.497 10.584 0.000) 10.689 4.972 ( 1.497 10.584 0.000) 10.689 5.014 ( -1.405 6.597 0.000) 6.745 5.014 ( 1.405 6.597 0.000) 6.745 5.160 ( -1.143 6.859 0.000) 6.953 5.160 ( 1.143 6.859 0.000) 6.953 5.200 ( -2.980 7.146 0.000) 7.743 5.200 ( 2.980 7.146 0.000) 7.743 5.435 ( -3.858 9.391 0.000) 10.152 5.435 ( 3.858 9.391 0.000) 10.152 5.734 ( -4.376 3.158 0.000) 5.396 5.734 ( 4.376 3.158 0.000) 5.396 6.082 ( -1.770 -0.154 0.000) 1.777 6.082 ( 1.770 -0.154 0.000) 1.777 6.192 ( -8.516 -6.154 0.000) 10.507 6.192 ( 8.516 -6.154 0.000) 10.507 6.388 ( -0.045 -12.989 0.000) 12.989 6.388 ( 0.045 -12.989 0.000) 12.989 6.525 ( -0.381 -6.249 0.000) 6.261 6.525 ( 0.381 -6.249 0.000) 6.261 6.696 ( -5.084 -2.549 0.000) 5.687 6.696 ( 5.084 -2.549 0.000) 5.687 6.811 ( -1.226 -12.706 0.000) 12.765 6.811 ( 1.226 -12.706 0.000) 12.765 ======================= Grid point 15 (10/42) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 0.000 16.379 0.000) 16.379 1.259 ( 0.000 3.062 0.000) 3.062 1.295 ( 0.000 18.750 0.000) 18.750 1.355 ( 0.000 4.529 0.000) 4.529 1.357 ( 0.000 1.462 0.000) 1.462 1.554 ( 0.000 6.656 0.000) 6.656 1.610 ( 0.000 3.745 0.000) 3.745 1.620 ( 0.000 4.422 0.000) 4.422 1.626 ( 0.000 12.383 0.000) 12.383 1.640 ( 0.000 9.459 0.000) 9.459 1.725 ( 0.000 10.899 0.000) 10.899 1.768 ( 0.000 2.825 0.000) 2.825 1.787 ( 0.000 3.330 0.000) 3.330 1.791 ( 0.000 7.292 0.000) 7.292 1.842 ( 0.000 4.623 0.000) 4.623 1.915 ( 0.000 3.174 0.000) 3.174 1.940 ( 0.000 -4.447 0.000) 4.447 1.971 ( 0.000 11.049 0.000) 11.049 2.090 ( 0.000 -1.002 0.000) 1.002 2.137 ( 0.000 6.767 0.000) 6.767 2.184 ( 0.000 0.768 0.000) 0.768 2.203 ( 0.000 -2.562 0.000) 2.562 2.210 ( 0.000 -2.932 0.000) 2.932 2.262 ( 0.000 -2.185 0.000) 2.185 2.350 ( 0.000 -1.945 0.000) 1.945 2.414 ( 0.000 -2.105 0.000) 2.105 2.499 ( 0.000 -2.777 0.000) 2.777 2.501 ( 0.000 9.989 0.000) 9.989 2.534 ( 0.000 14.572 0.000) 14.572 2.582 ( 0.000 -1.100 0.000) 1.100 2.644 ( 0.000 1.663 0.000) 1.663 2.678 ( 0.000 1.836 0.000) 1.836 2.696 ( 0.000 -0.723 0.000) 0.723 2.719 ( 0.000 -1.514 0.000) 1.514 2.744 ( 0.000 4.620 0.000) 4.620 2.756 ( 0.000 0.514 0.000) 0.514 2.760 ( 0.000 6.589 0.000) 6.589 2.919 ( 0.000 2.998 0.000) 2.998 2.932 ( 0.000 -0.298 0.000) 0.298 2.989 ( 0.000 2.736 0.000) 2.736 3.001 ( 0.000 2.611 0.000) 2.611 3.013 ( 0.000 3.660 0.000) 3.660 3.027 ( 0.000 10.346 0.000) 10.346 3.077 ( 0.000 5.451 0.000) 5.451 3.191 ( 0.000 -1.367 0.000) 1.367 3.199 ( 0.000 -3.784 0.000) 3.784 3.242 ( 0.000 5.387 0.000) 5.387 3.246 ( 0.000 0.002 0.000) 0.002 3.291 ( 0.000 0.408 0.000) 0.408 3.333 ( 0.000 1.622 0.000) 1.622 3.352 ( 0.000 2.446 0.000) 2.446 3.363 ( 0.000 4.777 0.000) 4.777 3.446 ( 0.000 0.012 0.000) 0.012 3.482 ( 0.000 1.718 0.000) 1.718 3.582 ( 0.000 -2.908 0.000) 2.908 3.728 ( 0.000 1.853 0.000) 1.853 3.735 ( 0.000 -1.581 0.000) 1.581 3.852 ( 0.000 -2.086 0.000) 2.086 3.860 ( 0.000 0.088 0.000) 0.088 3.870 ( 0.000 -1.874 0.000) 1.874 4.954 ( 0.000 1.535 0.000) 1.535 4.998 ( 0.000 3.455 0.000) 3.455 5.043 ( 0.000 -0.548 0.000) 0.548 5.056 ( 0.000 0.565 0.000) 0.565 5.220 ( 0.000 0.272 0.000) 0.272 5.268 ( 0.000 2.529 0.000) 2.529 5.269 ( 0.000 0.635 0.000) 0.635 5.275 ( 0.000 -1.068 0.000) 1.068 5.640 ( 0.000 11.632 0.000) 11.632 5.674 ( 0.000 1.726 0.000) 1.726 5.717 ( 0.000 -15.037 0.000) 15.037 5.717 ( 0.000 -1.532 0.000) 1.532 5.746 ( 0.000 -15.680 0.000) 15.680 5.847 ( 0.000 -12.418 0.000) 12.418 5.964 ( 0.000 -18.771 0.000) 18.771 6.208 ( 0.000 -7.763 0.000) 7.763 6.316 ( 0.000 7.858 0.000) 7.858 6.347 ( 0.000 -7.981 0.000) 7.981 6.389 ( 0.000 -9.734 0.000) 9.734 6.420 ( 0.000 -0.986 0.000) 0.986 6.559 ( 0.000 -0.227 0.000) 0.227 6.716 ( 0.000 6.704 0.000) 6.704 6.721 ( 0.000 -0.065 0.000) 0.065 6.804 ( 0.000 -3.648 0.000) 3.648 ======================= Grid point 16 (11/42) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 0.019 14.928 0.000) 14.928 1.295 ( 3.670 4.117 0.000) 5.516 1.311 ( -0.179 14.440 0.000) 14.441 1.373 ( 2.573 4.957 0.000) 5.586 1.436 ( 6.745 2.056 0.000) 7.051 1.443 ( -5.892 8.385 0.000) 10.248 1.573 ( -5.995 6.535 0.000) 8.868 1.573 ( -1.151 7.802 0.000) 7.887 1.585 ( -3.906 13.454 0.000) 14.009 1.655 ( -1.048 5.931 0.000) 6.023 1.717 ( -1.560 8.794 0.000) 8.932 1.772 ( -1.063 2.328 0.000) 2.560 1.804 ( -0.605 2.544 0.000) 2.615 1.805 ( 1.909 3.712 0.000) 4.174 1.822 ( 1.063 4.245 0.000) 4.376 1.933 ( 1.556 0.099 0.000) 1.559 1.945 ( -6.439 -0.136 0.000) 6.440 1.953 ( -6.668 0.164 0.000) 6.670 1.995 ( 3.828 1.970 0.000) 4.305 2.068 ( -3.126 0.993 0.000) 3.280 2.153 ( 2.643 13.134 0.000) 13.398 2.209 ( 0.282 -0.001 0.000) 0.282 2.268 ( 0.994 -1.381 0.000) 1.701 2.351 ( -5.311 1.723 0.000) 5.583 2.393 ( 10.131 0.370 0.000) 10.138 2.418 ( 2.232 2.866 0.000) 3.633 2.484 ( -0.875 -3.504 0.000) 3.611 2.520 ( 1.648 6.540 0.000) 6.744 2.548 ( 1.096 0.670 0.000) 1.285 2.597 ( -2.441 5.176 0.000) 5.722 2.610 ( 2.562 3.686 0.000) 4.489 2.630 ( -4.888 -1.064 0.000) 5.003 2.669 ( 0.392 1.951 0.000) 1.990 2.686 ( 2.759 0.740 0.000) 2.857 2.739 ( -3.071 7.538 0.000) 8.139 2.807 ( 1.782 -0.265 0.000) 1.801 2.857 ( 4.157 1.723 0.000) 4.500 2.877 ( -9.150 6.433 0.000) 11.185 2.906 ( -0.300 3.087 0.000) 3.102 2.945 ( 1.674 2.518 0.000) 3.024 2.952 ( -5.246 0.010 0.000) 5.246 3.008 ( -1.803 2.486 0.000) 3.071 3.022 ( -0.972 5.645 0.000) 5.728 3.067 ( 2.329 7.277 0.000) 7.641 3.195 ( 1.251 -0.888 0.000) 1.534 3.244 ( -1.122 2.530 0.000) 2.768 3.245 ( 2.657 2.192 0.000) 3.445 3.259 ( -0.661 0.236 0.000) 0.702 3.303 ( 3.646 1.998 0.000) 4.157 3.330 ( -0.279 2.073 0.000) 2.092 3.369 ( 1.293 1.729 0.000) 2.159 3.381 ( 0.260 3.278 0.000) 3.289 3.436 ( -0.439 -1.464 0.000) 1.528 3.445 ( -2.810 0.642 0.000) 2.883 3.639 ( 4.073 -1.766 0.000) 4.439 3.718 ( -0.979 1.268 0.000) 1.602 3.748 ( 1.595 -1.759 0.000) 2.374 3.836 ( -1.420 -2.226 0.000) 2.641 3.874 ( 1.242 -0.359 0.000) 1.292 3.886 ( 0.950 -1.663 0.000) 1.915 5.001 ( 4.402 1.407 0.000) 4.621 5.033 ( 3.139 3.143 0.000) 4.442 5.071 ( 2.173 -0.444 0.000) 2.218 5.078 ( 1.698 1.057 0.000) 2.000 5.233 ( 1.212 0.373 0.000) 1.269 5.261 ( -0.543 2.537 0.000) 2.594 5.269 ( -0.161 1.226 0.000) 1.237 5.273 ( -0.253 -1.277 0.000) 1.302 5.632 ( -0.586 9.148 0.000) 9.167 5.653 ( -1.646 0.263 0.000) 1.667 5.703 ( -1.248 -0.861 0.000) 1.516 5.704 ( -1.127 -10.104 0.000) 10.167 5.763 ( 1.655 -18.101 0.000) 18.177 5.843 ( -0.953 -14.022 0.000) 14.054 5.968 ( 1.020 -16.354 0.000) 16.386 6.153 ( -5.331 -10.620 0.000) 11.883 6.238 ( -3.402 0.056 0.000) 3.403 6.290 ( -4.249 -7.004 0.000) 8.193 6.462 ( 3.373 -7.798 0.000) 8.496 6.489 ( 5.105 3.452 0.000) 6.162 6.602 ( 3.229 4.981 0.000) 5.936 6.617 ( -6.574 -4.319 0.000) 7.866 6.707 ( 0.117 5.330 0.000) 5.332 6.832 ( -0.432 0.251 0.000) 0.500 ======================= Grid point 17 (12/42) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( -4.834 11.149 0.000) 12.152 1.230 ( 4.834 11.149 0.000) 12.152 1.381 ( -3.878 6.297 0.000) 7.395 1.381 ( 3.878 6.297 0.000) 7.395 1.464 ( -4.903 10.782 0.000) 11.845 1.464 ( 4.903 10.782 0.000) 11.845 1.524 ( -2.276 8.507 0.000) 8.806 1.524 ( 2.276 8.507 0.000) 8.806 1.622 ( -9.860 0.748 0.000) 9.888 1.622 ( 9.860 0.748 0.000) 9.888 1.673 ( -2.362 9.213 0.000) 9.511 1.673 ( 2.362 9.213 0.000) 9.511 1.810 ( -1.720 -1.922 0.000) 2.579 1.810 ( 1.720 -1.922 0.000) 2.579 1.866 ( -0.883 2.655 0.000) 2.798 1.866 ( 0.883 2.655 0.000) 2.798 1.926 ( -3.005 2.997 0.000) 4.244 1.926 ( 3.005 2.997 0.000) 4.244 2.038 ( -0.106 -0.707 0.000) 0.715 2.038 ( 0.106 -0.707 0.000) 0.715 2.221 ( -1.467 11.658 0.000) 11.750 2.221 ( 1.467 11.658 0.000) 11.750 2.266 ( -1.388 1.162 0.000) 1.810 2.266 ( 1.388 1.162 0.000) 1.810 2.446 ( -2.349 1.540 0.000) 2.809 2.446 ( 2.349 1.540 0.000) 2.809 2.505 ( -2.294 -2.069 0.000) 3.089 2.505 ( 2.294 -2.069 0.000) 3.089 2.606 ( -0.786 -2.186 0.000) 2.323 2.606 ( 0.786 -2.186 0.000) 2.323 2.649 ( -4.310 13.191 0.000) 13.877 2.649 ( 4.310 13.191 0.000) 13.877 2.665 ( -7.750 -0.249 0.000) 7.754 2.665 ( 7.750 -0.249 0.000) 7.754 2.719 ( -0.901 1.558 0.000) 1.799 2.719 ( 0.901 1.558 0.000) 1.799 2.845 ( -4.449 2.309 0.000) 5.012 2.845 ( 4.449 2.309 0.000) 5.012 2.899 ( -0.055 2.292 0.000) 2.293 2.899 ( 0.055 2.292 0.000) 2.293 2.972 ( -0.108 2.928 0.000) 2.930 2.972 ( 0.108 2.928 0.000) 2.930 3.066 ( -2.215 6.213 0.000) 6.596 3.066 ( 2.215 6.213 0.000) 6.596 3.214 ( -1.012 0.520 0.000) 1.138 3.214 ( 1.012 0.520 0.000) 1.138 3.280 ( -0.112 0.838 0.000) 0.846 3.280 ( 0.112 0.838 0.000) 0.846 3.332 ( -0.898 4.328 0.000) 4.421 3.332 ( 0.898 4.328 0.000) 4.421 3.364 ( -0.690 2.370 0.000) 2.468 3.364 ( 0.690 2.370 0.000) 2.468 3.432 ( -0.544 -2.285 0.000) 2.348 3.432 ( 0.544 -2.285 0.000) 2.348 3.693 ( -1.742 -0.028 0.000) 1.742 3.693 ( 1.742 -0.028 0.000) 1.742 3.795 ( -2.810 -2.338 0.000) 3.656 3.795 ( 2.810 -2.338 0.000) 3.656 3.893 ( -0.396 -1.120 0.000) 1.188 3.893 ( 0.396 -1.120 0.000) 1.188 5.077 ( -2.097 0.500 0.000) 2.156 5.077 ( 2.097 0.500 0.000) 2.156 5.085 ( -1.231 2.335 0.000) 2.640 5.085 ( 1.231 2.335 0.000) 2.640 5.253 ( -0.494 1.952 0.000) 2.013 5.253 ( 0.494 1.952 0.000) 2.013 5.266 ( -0.254 -0.293 0.000) 0.387 5.266 ( 0.254 -0.293 0.000) 0.387 5.631 ( -0.593 3.175 0.000) 3.229 5.631 ( 0.593 3.175 0.000) 3.229 5.688 ( -0.167 -3.844 0.000) 3.848 5.688 ( 0.167 -3.844 0.000) 3.848 5.804 ( -2.550 -17.841 0.000) 18.022 5.804 ( 2.550 -17.841 0.000) 18.022 6.034 ( -5.981 -12.619 0.000) 13.964 6.034 ( 5.981 -12.619 0.000) 13.964 6.225 ( -1.819 -4.293 0.000) 4.662 6.225 ( 1.819 -4.293 0.000) 4.662 6.517 ( -3.210 -4.251 0.000) 5.327 6.517 ( 3.210 -4.251 0.000) 5.327 6.587 ( -3.799 3.236 0.000) 4.990 6.587 ( 3.799 3.236 0.000) 4.990 6.773 ( -5.020 3.521 0.000) 6.132 6.773 ( 5.020 3.521 0.000) 6.132 ======================= Grid point 20 (13/42) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 0.000 6.212 0.000) 6.212 1.386 ( 0.000 3.622 0.000) 3.622 1.442 ( 0.000 4.404 0.000) 4.404 1.479 ( 0.000 9.955 0.000) 9.955 1.622 ( 0.000 9.362 0.000) 9.362 1.662 ( 0.000 11.049 0.000) 11.049 1.714 ( 0.000 7.118 0.000) 7.118 1.762 ( 0.000 8.289 0.000) 8.289 1.776 ( 0.000 2.659 0.000) 2.659 1.781 ( 0.000 5.885 0.000) 5.885 1.858 ( 0.000 6.144 0.000) 6.144 1.865 ( 0.000 1.054 0.000) 1.054 1.928 ( 0.000 3.512 0.000) 3.512 1.940 ( 0.000 10.281 0.000) 10.281 1.961 ( 0.000 6.474 0.000) 6.474 1.981 ( 0.000 5.363 0.000) 5.363 2.000 ( 0.000 -1.599 0.000) 1.599 2.000 ( 0.000 11.576 0.000) 11.576 2.026 ( 0.000 -6.478 0.000) 6.478 2.060 ( 0.000 -0.554 0.000) 0.554 2.126 ( 0.000 -4.808 0.000) 4.808 2.162 ( 0.000 -0.977 0.000) 0.977 2.223 ( 0.000 -0.712 0.000) 0.712 2.306 ( 0.000 -0.677 0.000) 0.677 2.376 ( 0.000 -2.563 0.000) 2.563 2.385 ( 0.000 -10.039 0.000) 10.039 2.448 ( 0.000 1.324 0.000) 1.324 2.522 ( 0.000 6.996 0.000) 6.996 2.592 ( 0.000 -2.944 0.000) 2.944 2.624 ( 0.000 6.866 0.000) 6.866 2.672 ( 0.000 0.465 0.000) 0.465 2.713 ( 0.000 -3.611 0.000) 3.611 2.720 ( 0.000 2.389 0.000) 2.389 2.751 ( 0.000 2.968 0.000) 2.968 2.785 ( 0.000 1.680 0.000) 1.680 2.847 ( 0.000 -3.175 0.000) 3.175 2.879 ( 0.000 -1.154 0.000) 1.154 2.950 ( 0.000 14.337 0.000) 14.337 2.966 ( 0.000 -5.118 0.000) 5.118 3.003 ( 0.000 5.042 0.000) 5.042 3.015 ( 0.000 -4.078 0.000) 4.078 3.025 ( 0.000 1.686 0.000) 1.686 3.077 ( 0.000 -1.707 0.000) 1.707 3.161 ( 0.000 -2.797 0.000) 2.797 3.164 ( 0.000 -1.951 0.000) 1.951 3.238 ( 0.000 5.468 0.000) 5.468 3.251 ( 0.000 2.688 0.000) 2.688 3.257 ( 0.000 -4.121 0.000) 4.121 3.326 ( 0.000 -1.862 0.000) 1.862 3.358 ( 0.000 6.043 0.000) 6.043 3.394 ( 0.000 2.891 0.000) 2.891 3.443 ( 0.000 6.120 0.000) 6.120 3.520 ( 0.000 5.141 0.000) 5.141 3.551 ( 0.000 5.243 0.000) 5.243 3.558 ( 0.000 0.795 0.000) 0.795 3.706 ( 0.000 -1.749 0.000) 1.749 3.761 ( 0.000 1.253 0.000) 1.253 3.820 ( 0.000 -3.774 0.000) 3.774 3.824 ( 0.000 -1.131 0.000) 1.131 3.860 ( 0.000 -0.242 0.000) 0.242 4.977 ( 0.000 1.072 0.000) 1.072 5.013 ( 0.000 -1.550 0.000) 1.550 5.040 ( 0.000 1.204 0.000) 1.204 5.052 ( 0.000 -0.787 0.000) 0.787 5.171 ( 0.000 -4.568 0.000) 4.568 5.204 ( 0.000 -5.979 0.000) 5.979 5.228 ( 0.000 -6.256 0.000) 6.256 5.231 ( 0.000 -2.863 0.000) 2.863 5.395 ( 0.000 -15.935 0.000) 15.935 5.439 ( 0.000 -12.084 0.000) 12.084 5.591 ( 0.000 -9.620 0.000) 9.620 5.598 ( 0.000 -15.296 0.000) 15.296 5.635 ( 0.000 -4.933 0.000) 4.933 5.656 ( 0.000 -8.324 0.000) 8.324 5.793 ( 0.000 1.734 0.000) 1.734 6.015 ( 0.000 -9.687 0.000) 9.687 6.242 ( 0.000 -1.174 0.000) 1.174 6.313 ( 0.000 1.391 0.000) 1.391 6.430 ( 0.000 3.549 0.000) 3.549 6.472 ( 0.000 2.676 0.000) 2.676 6.638 ( 0.000 5.909 0.000) 5.909 6.732 ( 0.000 -3.014 0.000) 3.014 6.756 ( 0.000 2.061 0.000) 2.061 6.825 ( 0.000 3.583 0.000) 3.583 ======================= Grid point 21 (14/42) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( 2.709 5.156 0.000) 5.825 1.401 ( 1.181 5.358 0.000) 5.486 1.473 ( 3.605 4.406 0.000) 5.693 1.511 ( 3.069 8.298 0.000) 8.847 1.534 ( -6.381 8.911 0.000) 10.959 1.670 ( -8.723 3.711 0.000) 9.480 1.684 ( -3.385 8.362 0.000) 9.021 1.692 ( 2.193 10.758 0.000) 10.979 1.763 ( -0.527 3.583 0.000) 3.622 1.778 ( 0.259 3.889 0.000) 3.897 1.822 ( -2.642 5.061 0.000) 5.709 1.876 ( -2.020 3.815 0.000) 4.317 1.889 ( -9.655 1.028 0.000) 9.710 1.891 ( -5.284 4.499 0.000) 6.940 1.908 ( 0.497 8.080 0.000) 8.095 1.939 ( 2.910 3.861 0.000) 4.835 2.003 ( 1.596 5.089 0.000) 5.333 2.014 ( -1.377 3.812 0.000) 4.053 2.054 ( 4.334 3.985 0.000) 5.888 2.078 ( 1.818 7.668 0.000) 7.880 2.172 ( -0.167 -3.395 0.000) 3.399 2.238 ( 6.169 -5.030 0.000) 7.960 2.243 ( 7.636 0.820 0.000) 7.680 2.331 ( -3.011 -2.947 0.000) 4.213 2.383 ( -1.810 -6.030 0.000) 6.296 2.408 ( 2.568 -1.988 0.000) 3.247 2.465 ( -2.875 1.367 0.000) 3.183 2.497 ( 3.188 -1.460 0.000) 3.507 2.556 ( -2.918 -4.668 0.000) 5.505 2.584 ( -7.887 -1.940 0.000) 8.122 2.630 ( 0.958 1.655 0.000) 1.913 2.685 ( -2.162 -1.396 0.000) 2.574 2.687 ( 2.572 8.349 0.000) 8.736 2.815 ( 4.492 3.210 0.000) 5.521 2.834 ( -1.977 -1.312 0.000) 2.373 2.866 ( 2.672 0.814 0.000) 2.793 2.913 ( -1.049 -0.189 0.000) 1.066 2.929 ( 4.001 -0.613 0.000) 4.048 2.936 ( -1.183 11.941 0.000) 11.999 3.012 ( 0.011 2.793 0.000) 2.793 3.014 ( 0.619 6.242 0.000) 6.272 3.063 ( 1.920 -1.106 0.000) 2.216 3.094 ( -0.891 2.326 0.000) 2.491 3.145 ( -1.597 -1.772 0.000) 2.385 3.176 ( -2.423 2.667 0.000) 3.603 3.216 ( -2.014 -4.055 0.000) 4.527 3.234 ( 3.338 -2.858 0.000) 4.394 3.271 ( 0.390 -1.511 0.000) 1.560 3.353 ( 2.060 -1.606 0.000) 2.612 3.356 ( 0.081 2.305 0.000) 2.307 3.400 ( 0.960 4.805 0.000) 4.900 3.423 ( 0.046 4.539 0.000) 4.539 3.496 ( -2.248 5.568 0.000) 6.004 3.519 ( -3.013 6.275 0.000) 6.961 3.631 ( 4.832 1.078 0.000) 4.951 3.717 ( 1.262 -1.800 0.000) 2.198 3.743 ( -1.700 0.884 0.000) 1.916 3.794 ( -1.665 -2.386 0.000) 2.910 3.850 ( 1.418 -2.212 0.000) 2.628 3.866 ( 0.410 -0.737 0.000) 0.843 5.015 ( 3.403 0.313 0.000) 3.417 5.042 ( 2.350 -1.572 0.000) 2.828 5.065 ( 2.351 0.380 0.000) 2.381 5.078 ( 2.228 -0.843 0.000) 2.382 5.179 ( 0.663 -5.001 0.000) 5.044 5.212 ( 0.824 -5.842 0.000) 5.900 5.217 ( -1.141 -4.286 0.000) 4.436 5.228 ( -0.148 -5.040 0.000) 5.042 5.393 ( -0.018 -15.453 0.000) 15.453 5.453 ( 1.600 -12.079 0.000) 12.184 5.501 ( -5.469 -11.739 0.000) 12.951 5.580 ( -3.472 -11.424 0.000) 11.940 5.673 ( 2.237 -5.074 0.000) 5.545 5.702 ( 4.928 -8.516 0.000) 9.839 5.775 ( -1.927 0.927 0.000) 2.139 5.956 ( -5.975 -8.899 0.000) 10.719 6.207 ( -1.976 -0.225 0.000) 1.988 6.269 ( -4.050 2.977 0.000) 5.026 6.406 ( -0.503 0.529 0.000) 0.730 6.489 ( -1.344 -2.199 0.000) 2.577 6.662 ( 0.034 4.851 0.000) 4.851 6.709 ( 4.774 5.128 0.000) 7.006 6.811 ( -1.107 3.840 0.000) 3.996 6.832 ( 2.346 -0.169 0.000) 2.352 ======================= Grid point 22 (15/42) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( -2.347 6.841 0.000) 7.233 1.435 ( 2.347 6.841 0.000) 7.233 1.464 ( -5.206 6.752 0.000) 8.526 1.464 ( 5.206 6.752 0.000) 8.526 1.592 ( -5.413 2.240 0.000) 5.858 1.592 ( 5.413 2.240 0.000) 5.858 1.649 ( -8.045 4.545 0.000) 9.240 1.649 ( 8.045 4.545 0.000) 9.240 1.752 ( -1.638 9.428 0.000) 9.569 1.752 ( 1.638 9.428 0.000) 9.569 1.804 ( -2.810 4.574 0.000) 5.368 1.804 ( 2.810 4.574 0.000) 5.368 1.834 ( -0.777 2.566 0.000) 2.681 1.834 ( 0.777 2.566 0.000) 2.681 1.962 ( -3.750 9.621 0.000) 10.326 1.962 ( 3.750 9.621 0.000) 10.326 2.013 ( -2.539 3.901 0.000) 4.654 2.013 ( 2.539 3.901 0.000) 4.654 2.083 ( -0.628 6.620 0.000) 6.650 2.083 ( 0.628 6.620 0.000) 6.650 2.232 ( -5.035 -3.370 0.000) 6.059 2.232 ( 5.035 -3.370 0.000) 6.059 2.345 ( -1.341 -1.548 0.000) 2.048 2.345 ( 1.341 -1.548 0.000) 2.048 2.380 ( -3.719 -6.612 0.000) 7.586 2.380 ( 3.719 -6.612 0.000) 7.586 2.444 ( -2.876 0.750 0.000) 2.972 2.444 ( 2.876 0.750 0.000) 2.972 2.537 ( -0.875 -3.360 0.000) 3.472 2.537 ( 0.875 -3.360 0.000) 3.472 2.660 ( -1.603 -5.153 0.000) 5.396 2.660 ( 1.603 -5.153 0.000) 5.396 2.758 ( -4.663 5.423 0.000) 7.152 2.758 ( 4.663 5.423 0.000) 7.152 2.890 ( -0.665 6.277 0.000) 6.313 2.890 ( 0.665 6.277 0.000) 6.313 2.916 ( -1.712 3.874 0.000) 4.235 2.916 ( 1.712 3.874 0.000) 4.235 2.996 ( -3.949 4.857 0.000) 6.260 2.996 ( 3.949 4.857 0.000) 6.260 3.022 ( -0.182 6.227 0.000) 6.229 3.022 ( 0.182 6.227 0.000) 6.229 3.110 ( -1.843 -0.381 0.000) 1.882 3.110 ( 1.843 -0.381 0.000) 1.882 3.176 ( -1.905 -4.440 0.000) 4.831 3.176 ( 1.905 -4.440 0.000) 4.831 3.276 ( -0.457 -2.483 0.000) 2.524 3.276 ( 0.457 -2.483 0.000) 2.524 3.367 ( -0.517 -3.601 0.000) 3.638 3.367 ( 0.517 -3.601 0.000) 3.638 3.442 ( -0.841 6.224 0.000) 6.281 3.442 ( 0.841 6.224 0.000) 6.281 3.457 ( -0.671 6.996 0.000) 7.028 3.457 ( 0.671 6.996 0.000) 7.028 3.703 ( -2.699 0.825 0.000) 2.823 3.703 ( 2.699 0.825 0.000) 2.823 3.754 ( -2.424 -2.198 0.000) 3.272 3.754 ( 2.424 -2.198 0.000) 3.272 3.868 ( -0.351 -1.677 0.000) 1.714 3.868 ( 0.351 -1.677 0.000) 1.714 5.065 ( -0.807 -1.331 0.000) 1.557 5.065 ( 0.807 -1.331 0.000) 1.557 5.102 ( -0.554 -0.213 0.000) 0.593 5.102 ( 0.554 -0.213 0.000) 0.593 5.193 ( -1.008 -5.218 0.000) 5.314 5.193 ( 1.008 -5.218 0.000) 5.314 5.226 ( -0.317 -5.278 0.000) 5.287 5.226 ( 0.317 -5.278 0.000) 5.287 5.414 ( -2.904 -13.543 0.000) 13.851 5.414 ( 2.904 -13.543 0.000) 13.851 5.505 ( -3.799 -11.929 0.000) 12.519 5.505 ( 3.799 -11.929 0.000) 12.519 5.724 ( -3.112 -1.460 0.000) 3.437 5.724 ( 3.112 -1.460 0.000) 3.437 5.820 ( -7.333 -8.402 0.000) 11.152 5.820 ( 7.333 -8.402 0.000) 11.152 6.205 ( -1.900 2.054 0.000) 2.798 6.205 ( 1.900 2.054 0.000) 2.798 6.430 ( -2.918 -2.564 0.000) 3.884 6.430 ( 2.918 -2.564 0.000) 3.884 6.718 ( -3.430 6.012 0.000) 6.922 6.718 ( 3.430 6.012 0.000) 6.922 6.829 ( -2.178 1.886 0.000) 2.881 6.829 ( 2.178 1.886 0.000) 2.881 ======================= Grid point 25 (16/42) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 0.000 4.909 0.000) 4.909 1.495 ( 0.000 8.366 0.000) 8.366 1.520 ( 0.000 3.261 0.000) 3.261 1.600 ( 0.000 2.728 0.000) 2.728 1.718 ( 0.000 4.226 0.000) 4.226 1.808 ( 0.000 -4.315 0.000) 4.315 1.814 ( 0.000 -2.939 0.000) 2.939 1.844 ( 0.000 -2.071 0.000) 2.071 1.860 ( 0.000 2.253 0.000) 2.253 1.874 ( 0.000 6.888 0.000) 6.888 1.904 ( 0.000 -2.284 0.000) 2.284 1.948 ( 0.000 -1.966 0.000) 1.966 1.950 ( 0.000 9.397 0.000) 9.397 1.952 ( 0.000 7.875 0.000) 7.875 2.012 ( 0.000 9.231 0.000) 9.231 2.061 ( 0.000 6.368 0.000) 6.368 2.064 ( 0.000 3.276 0.000) 3.276 2.093 ( 0.000 3.025 0.000) 3.025 2.115 ( 0.000 -2.040 0.000) 2.040 2.154 ( 0.000 7.136 0.000) 7.136 2.164 ( 0.000 -3.477 0.000) 3.477 2.184 ( 0.000 5.552 0.000) 5.552 2.241 ( 0.000 1.823 0.000) 1.823 2.314 ( 0.000 8.976 0.000) 8.976 2.331 ( 0.000 -2.680 0.000) 2.680 2.355 ( 0.000 4.520 0.000) 4.520 2.407 ( 0.000 -1.987 0.000) 1.987 2.489 ( 0.000 -6.200 0.000) 6.200 2.529 ( 0.000 3.206 0.000) 3.206 2.626 ( 0.000 -4.279 0.000) 4.279 2.684 ( 0.000 -6.265 0.000) 6.265 2.700 ( 0.000 0.814 0.000) 0.814 2.729 ( 0.000 -6.879 0.000) 6.879 2.739 ( 0.000 -4.748 0.000) 4.748 2.778 ( 0.000 1.560 0.000) 1.560 2.834 ( 0.000 -9.725 0.000) 9.725 2.834 ( 0.000 -0.667 0.000) 0.667 2.843 ( 0.000 -6.741 0.000) 6.741 2.980 ( 0.000 16.064 0.000) 16.064 3.009 ( 0.000 -8.673 0.000) 8.673 3.087 ( 0.000 -2.369 0.000) 2.369 3.091 ( 0.000 2.462 0.000) 2.462 3.097 ( 0.000 -0.583 0.000) 0.583 3.140 ( 0.000 -4.442 0.000) 4.442 3.146 ( 0.000 6.657 0.000) 6.657 3.192 ( 0.000 5.589 0.000) 5.589 3.224 ( 0.000 -2.254 0.000) 2.254 3.293 ( 0.000 0.870 0.000) 0.870 3.294 ( 0.000 -0.652 0.000) 0.652 3.458 ( 0.000 4.000 0.000) 4.000 3.522 ( 0.000 5.698 0.000) 5.698 3.550 ( 0.000 2.711 0.000) 2.711 3.587 ( 0.000 0.869 0.000) 0.869 3.602 ( 0.000 2.930 0.000) 2.930 3.642 ( 0.000 1.214 0.000) 1.214 3.690 ( 0.000 3.268 0.000) 3.268 3.729 ( 0.000 -3.443 0.000) 3.443 3.761 ( 0.000 -1.830 0.000) 1.830 3.793 ( 0.000 -1.982 0.000) 1.982 3.842 ( 0.000 -1.813 0.000) 1.813 4.992 ( 0.000 -0.105 0.000) 0.105 5.010 ( 0.000 1.265 0.000) 1.265 5.027 ( 0.000 -2.098 0.000) 2.098 5.062 ( 0.000 1.229 0.000) 1.229 5.086 ( 0.000 -2.852 0.000) 2.852 5.090 ( 0.000 -4.481 0.000) 4.481 5.090 ( 0.000 -4.975 0.000) 4.975 5.145 ( 0.000 -8.282 0.000) 8.282 5.184 ( 0.000 -1.573 0.000) 1.573 5.270 ( 0.000 -6.139 0.000) 6.139 5.343 ( 0.000 -10.102 0.000) 10.102 5.371 ( 0.000 -10.821 0.000) 10.821 5.557 ( 0.000 -2.848 0.000) 2.848 5.562 ( 0.000 -2.745 0.000) 2.745 5.777 ( 0.000 -1.414 0.000) 1.414 5.859 ( 0.000 -6.110 0.000) 6.110 6.278 ( 0.000 3.628 0.000) 3.628 6.373 ( 0.000 3.580 0.000) 3.580 6.460 ( 0.000 -3.802 0.000) 3.802 6.461 ( 0.000 -0.161 0.000) 0.161 6.717 ( 0.000 1.385 0.000) 1.385 6.744 ( 0.000 4.623 0.000) 4.623 6.776 ( 0.000 -0.121 0.000) 0.121 6.853 ( 0.000 -0.510 0.000) 0.510 ======================= Grid point 26 (17/42) ======================= q-point: ( 0.25 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 1.563 4.069 0.000) 4.359 1.494 ( 0.408 6.895 0.000) 6.907 1.549 ( 2.878 3.282 0.000) 4.365 1.647 ( 4.388 3.704 0.000) 5.743 1.688 ( -4.220 4.671 0.000) 6.295 1.728 ( -5.201 0.429 0.000) 5.219 1.741 ( -8.497 3.704 0.000) 9.269 1.808 ( -0.413 -1.668 0.000) 1.718 1.821 ( -3.830 3.286 0.000) 5.046 1.869 ( 0.491 2.227 0.000) 2.280 1.904 ( -2.525 4.582 0.000) 5.231 1.945 ( 2.541 -3.397 0.000) 4.242 1.950 ( -8.256 5.734 0.000) 10.052 1.968 ( 2.164 4.515 0.000) 5.007 2.006 ( 1.150 11.425 0.000) 11.482 2.024 ( 4.037 0.989 0.000) 4.156 2.060 ( 2.604 1.747 0.000) 3.136 2.096 ( 1.862 2.934 0.000) 3.475 2.108 ( -0.510 0.664 0.000) 0.837 2.190 ( -0.394 -0.586 0.000) 0.706 2.193 ( -0.011 4.854 0.000) 4.854 2.206 ( 2.445 -5.565 0.000) 6.079 2.294 ( 3.003 0.933 0.000) 3.145 2.295 ( -1.670 5.435 0.000) 5.686 2.335 ( -1.459 5.375 0.000) 5.570 2.364 ( -3.755 -2.072 0.000) 4.289 2.424 ( 1.220 -0.206 0.000) 1.238 2.449 ( -1.247 -4.672 0.000) 4.835 2.536 ( 1.664 3.089 0.000) 3.509 2.578 ( -2.455 2.723 0.000) 3.666 2.614 ( -1.604 -2.397 0.000) 2.884 2.647 ( -3.296 3.681 0.000) 4.942 2.750 ( 1.798 -5.593 0.000) 5.875 2.784 ( 3.352 -7.391 0.000) 8.115 2.812 ( 2.304 -4.919 0.000) 5.432 2.841 ( 0.003 3.650 0.000) 3.650 2.894 ( 5.738 -3.406 0.000) 6.673 2.948 ( 4.534 -8.079 0.000) 9.264 2.992 ( -0.397 -6.633 0.000) 6.645 3.024 ( 0.666 5.496 0.000) 5.536 3.077 ( -0.206 -1.147 0.000) 1.166 3.087 ( -1.532 -3.503 0.000) 3.824 3.113 ( 1.902 -3.989 0.000) 4.419 3.130 ( 2.305 8.026 0.000) 8.350 3.147 ( 0.185 5.713 0.000) 5.716 3.184 ( -1.564 0.726 0.000) 1.724 3.219 ( -0.162 0.098 0.000) 0.189 3.274 ( -1.983 1.823 0.000) 2.693 3.294 ( 0.322 -1.578 0.000) 1.611 3.425 ( -4.243 5.113 0.000) 6.644 3.523 ( 0.035 4.360 0.000) 4.361 3.539 ( 1.243 4.664 0.000) 4.827 3.583 ( -0.216 2.965 0.000) 2.973 3.613 ( -0.399 1.255 0.000) 1.316 3.675 ( 2.387 -0.431 0.000) 2.426 3.688 ( 0.349 3.521 0.000) 3.539 3.713 ( -1.374 -2.851 0.000) 3.165 3.758 ( -0.735 -1.398 0.000) 1.580 3.799 ( 0.818 -2.803 0.000) 2.920 3.837 ( -0.565 -2.308 0.000) 2.376 5.013 ( 1.764 -0.850 0.000) 1.958 5.030 ( 1.402 0.565 0.000) 1.511 5.052 ( 2.300 -1.796 0.000) 2.918 5.062 ( 0.514 -0.966 0.000) 1.094 5.083 ( 0.124 -4.002 0.000) 4.004 5.089 ( 0.002 -5.185 0.000) 5.185 5.112 ( 1.446 -2.444 0.000) 2.840 5.146 ( 0.400 -8.555 0.000) 8.564 5.173 ( -1.148 -1.180 0.000) 1.646 5.283 ( 1.380 -6.305 0.000) 6.454 5.285 ( -4.635 -8.898 0.000) 10.032 5.368 ( -1.553 -9.736 0.000) 9.859 5.585 ( 3.462 -2.780 0.000) 4.440 5.603 ( 3.851 -3.242 0.000) 5.034 5.748 ( -3.052 -1.749 0.000) 3.518 5.816 ( -4.560 -5.415 0.000) 7.079 6.253 ( -1.221 3.765 0.000) 3.958 6.336 ( -3.590 3.373 0.000) 4.926 6.415 ( -3.052 -0.254 0.000) 3.063 6.426 ( -2.981 -4.194 0.000) 5.145 6.742 ( 3.093 3.299 0.000) 4.522 6.790 ( 3.260 3.111 0.000) 4.506 6.823 ( 2.837 -0.898 0.000) 2.976 6.849 ( -0.482 0.312 0.000) 0.574 ======================= Grid point 27 (18/42) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( -0.110 3.662 0.000) 3.664 1.512 ( 0.110 3.662 0.000) 3.664 1.604 ( -2.331 1.357 0.000) 2.698 1.604 ( 2.331 1.357 0.000) 2.698 1.650 ( -1.914 7.413 0.000) 7.656 1.650 ( 1.914 7.413 0.000) 7.656 1.749 ( -5.427 3.934 0.000) 6.703 1.749 ( 5.427 3.934 0.000) 6.703 1.823 ( -2.945 1.951 0.000) 3.532 1.823 ( 2.945 1.951 0.000) 3.532 1.862 ( -0.626 4.579 0.000) 4.622 1.862 ( 0.626 4.579 0.000) 4.622 1.998 ( -1.963 7.790 0.000) 8.033 1.998 ( 1.963 7.790 0.000) 8.033 2.063 ( -4.296 0.004 0.000) 4.296 2.063 ( 4.296 0.004 0.000) 4.296 2.104 ( -0.199 -3.897 0.000) 3.902 2.104 ( 0.199 -3.897 0.000) 3.902 2.143 ( -4.505 0.766 0.000) 4.570 2.143 ( 4.505 0.766 0.000) 4.570 2.226 ( -1.512 -1.061 0.000) 1.847 2.226 ( 1.512 -1.061 0.000) 1.847 2.255 ( -0.158 0.553 0.000) 0.575 2.255 ( 0.158 0.553 0.000) 0.575 2.296 ( -0.639 3.326 0.000) 3.387 2.296 ( 0.639 3.326 0.000) 3.387 2.462 ( -2.276 -4.014 0.000) 4.615 2.462 ( 2.276 -4.014 0.000) 4.615 2.547 ( -1.640 5.918 0.000) 6.141 2.547 ( 1.640 5.918 0.000) 6.141 2.623 ( -0.201 4.525 0.000) 4.530 2.623 ( 0.201 4.525 0.000) 4.530 2.794 ( -2.419 -2.074 0.000) 3.186 2.794 ( 2.419 -2.074 0.000) 3.186 2.845 ( -1.906 -5.179 0.000) 5.518 2.845 ( 1.906 -5.179 0.000) 5.518 2.974 ( -1.843 -0.661 0.000) 1.958 2.974 ( 1.843 -0.661 0.000) 1.958 2.991 ( -2.233 -7.858 0.000) 8.169 2.991 ( 2.233 -7.858 0.000) 8.169 3.076 ( -0.003 -0.138 0.000) 0.138 3.076 ( 0.003 -0.138 0.000) 0.138 3.155 ( -0.977 1.926 0.000) 2.160 3.155 ( 0.977 1.926 0.000) 2.160 3.171 ( -2.040 -2.240 0.000) 3.030 3.171 ( 2.040 -2.240 0.000) 3.030 3.222 ( -2.703 4.761 0.000) 5.475 3.222 ( 2.703 4.761 0.000) 5.475 3.334 ( -4.175 3.037 0.000) 5.163 3.334 ( 4.175 3.037 0.000) 5.163 3.541 ( -1.050 3.195 0.000) 3.363 3.541 ( 1.050 3.195 0.000) 3.363 3.594 ( -1.252 4.955 0.000) 5.111 3.594 ( 1.252 4.955 0.000) 5.111 3.689 ( -0.873 -2.066 0.000) 2.242 3.689 ( 0.873 -2.066 0.000) 2.242 3.729 ( -2.234 0.187 0.000) 2.241 3.729 ( 2.234 0.187 0.000) 2.241 3.820 ( -1.156 -3.088 0.000) 3.297 3.820 ( 1.156 -3.088 0.000) 3.297 5.038 ( -0.512 -1.027 0.000) 1.148 5.038 ( 0.512 -1.027 0.000) 1.148 5.076 ( -0.092 -2.735 0.000) 2.737 5.076 ( 0.092 -2.735 0.000) 2.737 5.090 ( -0.391 -4.266 0.000) 4.284 5.090 ( 0.391 -4.266 0.000) 4.284 5.142 ( -1.734 -2.144 0.000) 2.757 5.142 ( 1.734 -2.144 0.000) 2.757 5.192 ( -4.431 -7.359 0.000) 8.590 5.192 ( 4.431 -7.359 0.000) 8.590 5.322 ( -2.641 -7.443 0.000) 7.897 5.322 ( 2.641 -7.443 0.000) 7.897 5.670 ( -4.819 -2.473 0.000) 5.417 5.670 ( 4.819 -2.473 0.000) 5.417 5.704 ( -6.405 -4.028 0.000) 7.566 5.704 ( 6.405 -4.028 0.000) 7.566 6.267 ( -2.745 3.554 0.000) 4.491 6.267 ( 2.745 3.554 0.000) 4.491 6.387 ( -0.412 -2.335 0.000) 2.371 6.387 ( 0.412 -2.335 0.000) 2.371 6.803 ( -2.372 2.814 0.000) 3.680 6.803 ( 2.372 2.814 0.000) 3.680 6.848 ( -0.234 0.127 0.000) 0.266 6.848 ( 0.234 0.127 0.000) 0.266 ======================= Grid point 30 (19/42) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( 0.000 -1.270 0.000) 1.270 1.550 ( 0.000 1.270 0.000) 1.270 1.653 ( 0.000 -5.644 0.000) 5.644 1.653 ( 0.000 5.644 0.000) 5.644 1.666 ( 0.000 -8.720 0.000) 8.720 1.666 ( 0.000 8.720 0.000) 8.720 1.813 ( 0.000 -4.353 0.000) 4.353 1.813 ( 0.000 4.353 0.000) 4.353 1.907 ( 0.000 -2.319 0.000) 2.319 1.907 ( 0.000 2.319 0.000) 2.319 1.943 ( 0.000 -7.429 0.000) 7.429 1.943 ( 0.000 7.429 0.000) 7.429 2.002 ( 0.000 -2.845 0.000) 2.845 2.002 ( 0.000 2.845 0.000) 2.845 2.101 ( 0.000 -0.863 0.000) 0.863 2.101 ( 0.000 0.863 0.000) 0.863 2.152 ( 0.000 -7.480 0.000) 7.480 2.152 ( 0.000 7.480 0.000) 7.480 2.194 ( 0.000 -4.686 0.000) 4.686 2.194 ( 0.000 4.686 0.000) 4.686 2.206 ( 0.000 -5.190 0.000) 5.190 2.206 ( 0.000 5.190 0.000) 5.190 2.236 ( 0.000 -4.076 0.000) 4.076 2.236 ( 0.000 4.076 0.000) 4.076 2.401 ( 0.000 -1.466 0.000) 1.466 2.401 ( 0.000 1.466 0.000) 1.466 2.469 ( 0.000 -3.031 0.000) 3.031 2.469 ( 0.000 3.031 0.000) 3.031 2.576 ( 0.000 -0.578 0.000) 0.578 2.576 ( 0.000 0.578 0.000) 0.578 2.617 ( 0.000 -7.489 0.000) 7.489 2.617 ( 0.000 7.489 0.000) 7.489 2.680 ( 0.000 -1.804 0.000) 1.804 2.680 ( 0.000 1.804 0.000) 1.804 2.726 ( 0.000 -1.615 0.000) 1.615 2.726 ( 0.000 1.615 0.000) 1.615 2.829 ( 0.000 -4.470 0.000) 4.470 2.829 ( 0.000 4.470 0.000) 4.470 2.952 ( 0.000 -7.286 0.000) 7.286 2.952 ( 0.000 7.286 0.000) 7.286 3.066 ( 0.000 -1.193 0.000) 1.193 3.066 ( 0.000 1.193 0.000) 1.193 3.127 ( 0.000 -4.236 0.000) 4.236 3.127 ( 0.000 4.236 0.000) 4.236 3.269 ( 0.000 -3.957 0.000) 3.957 3.269 ( 0.000 3.957 0.000) 3.957 3.277 ( 0.000 -0.335 0.000) 0.335 3.277 ( 0.000 0.335 0.000) 0.335 3.382 ( 0.000 -14.054 0.000) 14.054 3.382 ( 0.000 14.054 0.000) 14.054 3.525 ( 0.000 -3.177 0.000) 3.177 3.525 ( 0.000 3.177 0.000) 3.177 3.644 ( 0.000 -0.875 0.000) 0.875 3.644 ( 0.000 0.875 0.000) 0.875 3.682 ( 0.000 -5.758 0.000) 5.758 3.682 ( 0.000 5.758 0.000) 5.758 3.747 ( 0.000 -2.817 0.000) 2.817 3.747 ( 0.000 2.817 0.000) 2.817 3.783 ( 0.000 -4.271 0.000) 4.271 3.783 ( 0.000 4.271 0.000) 4.271 4.980 ( 0.000 -0.867 0.000) 0.867 4.980 ( 0.000 0.867 0.000) 0.867 5.029 ( 0.000 -1.136 0.000) 1.136 5.029 ( 0.000 1.136 0.000) 1.136 5.071 ( 0.000 -1.253 0.000) 1.253 5.071 ( 0.000 1.253 0.000) 1.253 5.091 ( 0.000 -0.688 0.000) 0.688 5.091 ( 0.000 0.688 0.000) 0.688 5.187 ( 0.000 -2.185 0.000) 2.185 5.187 ( 0.000 2.185 0.000) 2.185 5.231 ( 0.000 -0.814 0.000) 0.814 5.231 ( 0.000 0.814 0.000) 0.814 5.532 ( 0.000 -0.205 0.000) 0.205 5.532 ( 0.000 0.205 0.000) 0.205 5.779 ( 0.000 -2.014 0.000) 2.014 5.779 ( 0.000 2.014 0.000) 2.014 6.365 ( 0.000 -5.071 0.000) 5.071 6.365 ( 0.000 5.071 0.000) 5.071 6.433 ( 0.000 -2.417 0.000) 2.417 6.433 ( 0.000 2.417 0.000) 2.417 6.755 ( 0.000 -1.864 0.000) 1.864 6.755 ( 0.000 1.864 0.000) 1.864 6.817 ( 0.000 -2.882 0.000) 2.882 6.817 ( 0.000 2.882 0.000) 2.882 ======================= Grid point 32 (20/42) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 0.821 -2.923 0.000) 3.036 1.558 ( 0.821 2.923 0.000) 3.036 1.625 ( -3.112 -6.020 0.000) 6.777 1.625 ( -3.112 6.020 0.000) 6.777 1.713 ( 5.435 -4.700 0.000) 7.186 1.713 ( 5.435 4.700 0.000) 7.186 1.819 ( -0.754 -4.313 0.000) 4.379 1.819 ( -0.754 4.313 0.000) 4.379 1.834 ( -3.274 -5.823 0.000) 6.680 1.834 ( -3.274 5.823 0.000) 6.680 1.968 ( -4.181 -4.071 0.000) 5.835 1.968 ( -4.181 4.071 0.000) 5.835 1.986 ( 1.883 -6.513 0.000) 6.780 1.986 ( 1.883 6.513 0.000) 6.780 2.069 ( -1.299 -4.276 0.000) 4.469 2.069 ( -1.299 4.276 0.000) 4.469 2.130 ( -0.983 -5.142 0.000) 5.235 2.130 ( -0.983 5.142 0.000) 5.235 2.178 ( 0.108 -6.879 0.000) 6.880 2.178 ( 0.108 6.879 0.000) 6.880 2.202 ( 0.381 -5.610 0.000) 5.623 2.202 ( 0.381 5.610 0.000) 5.623 2.211 ( -5.398 -4.697 0.000) 7.155 2.211 ( -5.398 4.697 0.000) 7.155 2.394 ( 0.920 -2.952 0.000) 3.092 2.394 ( 0.920 2.952 0.000) 3.092 2.508 ( -0.573 -6.367 0.000) 6.392 2.508 ( -0.573 6.367 0.000) 6.392 2.602 ( 1.659 -11.029 0.000) 11.153 2.602 ( 1.659 11.029 0.000) 11.153 2.609 ( 2.510 -3.506 0.000) 4.312 2.609 ( 2.510 3.506 0.000) 4.312 2.722 ( 4.650 -5.867 0.000) 7.486 2.722 ( 4.650 5.867 0.000) 7.486 2.807 ( 5.821 -3.187 0.000) 6.637 2.807 ( 5.821 3.187 0.000) 6.637 2.820 ( -1.329 -8.475 0.000) 8.578 2.820 ( -1.329 8.475 0.000) 8.578 2.941 ( -0.970 -6.600 0.000) 6.671 2.941 ( -0.970 6.600 0.000) 6.671 3.058 ( -0.485 -1.680 0.000) 1.748 3.058 ( -0.485 1.680 0.000) 1.748 3.111 ( -1.751 -3.787 0.000) 4.173 3.111 ( -1.751 3.787 0.000) 4.173 3.260 ( -0.786 -3.527 0.000) 3.614 3.260 ( -0.786 3.527 0.000) 3.614 3.260 ( -1.284 -0.470 0.000) 1.367 3.260 ( -1.284 0.470 0.000) 1.367 3.415 ( 3.068 -12.398 0.000) 12.772 3.415 ( 3.068 12.398 0.000) 12.772 3.518 ( -1.044 -4.019 0.000) 4.153 3.518 ( -1.044 4.019 0.000) 4.153 3.645 ( 0.361 -2.537 0.000) 2.562 3.645 ( 0.361 2.537 0.000) 2.562 3.680 ( -0.412 -4.631 0.000) 4.649 3.680 ( -0.412 4.631 0.000) 4.649 3.748 ( 0.199 -2.515 0.000) 2.523 3.748 ( 0.199 2.515 0.000) 2.523 3.776 ( -0.745 -3.935 0.000) 4.005 3.776 ( -0.745 3.935 0.000) 4.005 5.001 ( 2.006 -1.329 0.000) 2.406 5.001 ( 2.006 1.329 0.000) 2.406 5.035 ( 0.590 -0.624 0.000) 0.859 5.035 ( 0.590 0.624 0.000) 0.859 5.066 ( -0.471 -1.217 0.000) 1.305 5.066 ( -0.471 1.217 0.000) 1.305 5.082 ( -1.050 -2.931 0.000) 3.114 5.082 ( -1.050 2.931 0.000) 3.114 5.192 ( 0.465 -2.969 0.000) 3.005 5.192 ( 0.465 2.969 0.000) 3.005 5.224 ( -0.807 -3.833 0.000) 3.917 5.224 ( -0.807 3.833 0.000) 3.917 5.565 ( 3.492 -0.573 0.000) 3.539 5.565 ( 3.492 0.573 0.000) 3.539 5.745 ( -3.592 -1.714 0.000) 3.980 5.745 ( -3.592 1.714 0.000) 3.980 6.337 ( -1.818 -4.617 0.000) 4.962 6.337 ( -1.818 4.617 0.000) 4.962 6.391 ( -3.620 -2.112 0.000) 4.191 6.391 ( -3.620 2.112 0.000) 4.191 6.794 ( 3.110 -2.058 0.000) 3.729 6.794 ( 3.110 2.058 0.000) 3.729 6.835 ( 1.204 -1.587 0.000) 1.992 6.835 ( 1.204 1.587 0.000) 1.992 ======================= Grid point 34 (21/42) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( -1.582 -2.919 0.000) 3.320 1.579 ( 1.582 -2.919 0.000) 3.320 1.579 ( -1.582 2.919 0.000) 3.320 1.579 ( 1.582 2.919 0.000) 3.320 1.779 ( -2.168 -4.197 0.000) 4.724 1.779 ( 2.168 -4.197 0.000) 4.724 1.779 ( -2.168 4.197 0.000) 4.724 1.779 ( 2.168 4.197 0.000) 4.724 1.877 ( -5.811 -7.025 0.000) 9.117 1.877 ( 5.811 -7.025 0.000) 9.117 1.877 ( -5.811 7.025 0.000) 9.117 1.877 ( 5.811 7.025 0.000) 9.117 2.023 ( -2.829 -6.720 0.000) 7.291 2.023 ( 2.829 -6.720 0.000) 7.291 2.023 ( -2.829 6.720 0.000) 7.291 2.023 ( 2.829 6.720 0.000) 7.291 2.133 ( -1.467 -5.121 0.000) 5.327 2.133 ( 1.467 -5.121 0.000) 5.327 2.133 ( -1.467 5.121 0.000) 5.327 2.133 ( 1.467 5.121 0.000) 5.327 2.199 ( -0.842 -6.901 0.000) 6.952 2.199 ( 0.842 -6.901 0.000) 6.953 2.199 ( -0.842 6.901 0.000) 6.953 2.199 ( 0.842 6.901 0.000) 6.953 2.438 ( -3.979 -3.550 0.000) 5.332 2.438 ( 3.979 -3.550 0.000) 5.332 2.438 ( -3.979 3.550 0.000) 5.332 2.438 ( 3.979 3.550 0.000) 5.332 2.646 ( -0.010 -6.770 0.000) 6.770 2.646 ( 0.010 -6.770 0.000) 6.770 2.646 ( -0.010 6.770 0.000) 6.770 2.646 ( 0.010 6.770 0.000) 6.770 2.786 ( -1.943 -9.449 0.000) 9.647 2.786 ( 1.943 -9.449 0.000) 9.647 2.786 ( -1.943 9.449 0.000) 9.647 2.786 ( 1.943 9.449 0.000) 9.647 2.903 ( -3.622 -6.095 0.000) 7.090 2.903 ( 3.622 -6.095 0.000) 7.090 2.903 ( -3.622 6.095 0.000) 7.090 2.903 ( 3.622 6.095 0.000) 7.090 3.069 ( -1.957 -2.760 0.000) 3.384 3.069 ( 1.957 -2.760 0.000) 3.384 3.069 ( -1.957 2.760 0.000) 3.384 3.069 ( 1.957 2.760 0.000) 3.384 3.248 ( -0.176 -2.249 0.000) 2.256 3.248 ( 0.176 -2.249 0.000) 2.256 3.248 ( -0.176 2.249 0.000) 2.256 3.248 ( 0.176 2.249 0.000) 2.256 3.478 ( -3.109 -8.204 0.000) 8.773 3.478 ( 3.109 -8.204 0.000) 8.773 3.478 ( -3.109 8.204 0.000) 8.773 3.478 ( 3.109 8.204 0.000) 8.773 3.662 ( -1.272 -2.983 0.000) 3.243 3.662 ( 1.272 -2.983 0.000) 3.243 3.662 ( -1.272 2.983 0.000) 3.243 3.662 ( 1.272 2.983 0.000) 3.243 3.759 ( -0.902 -3.000 0.000) 3.133 3.759 ( 0.902 -3.000 0.000) 3.133 3.759 ( -0.902 3.000 0.000) 3.133 3.759 ( 0.902 3.000 0.000) 3.133 5.040 ( -1.144 -1.151 0.000) 1.623 5.040 ( 1.144 -1.151 0.000) 1.623 5.040 ( -1.144 1.151 0.000) 1.623 5.040 ( 1.144 1.151 0.000) 1.623 5.058 ( -0.349 -2.263 0.000) 2.290 5.058 ( 0.349 -2.263 0.000) 2.290 5.058 ( -0.349 2.263 0.000) 2.290 5.058 ( 0.349 2.263 0.000) 2.290 5.205 ( -0.958 -4.402 0.000) 4.505 5.205 ( 0.958 -4.402 0.000) 4.505 5.205 ( -0.958 4.402 0.000) 4.505 5.205 ( 0.958 4.402 0.000) 4.505 5.654 ( -5.423 -0.968 0.000) 5.509 5.654 ( -5.423 0.968 0.000) 5.509 5.654 ( 5.423 -0.968 0.000) 5.509 5.654 ( 5.423 0.968 0.000) 5.509 6.333 ( -1.750 -3.146 0.000) 3.600 6.333 ( 1.750 -3.146 0.000) 3.600 6.333 ( -1.750 3.146 0.000) 3.600 6.333 ( 1.750 3.146 0.000) 3.600 6.839 ( -1.145 -1.045 0.000) 1.550 6.839 ( 1.145 -1.045 0.000) 1.550 6.839 ( -1.145 1.045 0.000) 1.550 6.839 ( 1.145 1.045 0.000) 1.550 ======================= Grid point 65 (22/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( 0.000 0.000 18.969) 18.969 0.477 ( 0.000 0.000 21.436) 21.436 0.781 ( 0.000 0.000 31.479) 31.479 0.813 ( 0.000 0.000 -13.138) 13.138 0.909 ( 0.000 0.000 -18.004) 18.004 1.228 ( 0.000 0.000 6.276) 6.276 1.313 ( 0.000 0.000 0.100) 0.100 1.373 ( 0.000 0.000 1.207) 1.207 1.393 ( 0.000 0.000 6.489) 6.489 1.491 ( 0.000 0.000 -16.920) 16.920 1.542 ( 0.000 0.000 3.026) 3.026 1.543 ( 0.000 0.000 -6.147) 6.147 1.554 ( 0.000 0.000 1.550) 1.550 1.569 ( 0.000 0.000 2.914) 2.914 1.651 ( 0.000 0.000 2.289) 2.289 1.665 ( 0.000 0.000 -7.305) 7.305 1.705 ( 0.000 0.000 -4.211) 4.211 1.728 ( 0.000 0.000 -2.881) 2.881 1.841 ( 0.000 0.000 9.423) 9.423 1.956 ( 0.000 0.000 5.375) 5.375 1.979 ( 0.000 0.000 1.471) 1.471 2.032 ( 0.000 0.000 -2.617) 2.617 2.112 ( 0.000 0.000 -0.777) 0.777 2.134 ( 0.000 0.000 -1.602) 1.602 2.202 ( 0.000 0.000 -6.020) 6.020 2.218 ( 0.000 0.000 -11.684) 11.684 2.394 ( 0.000 0.000 1.051) 1.051 2.400 ( 0.000 0.000 0.435) 0.435 2.474 ( 0.000 0.000 5.152) 5.152 2.505 ( 0.000 0.000 2.954) 2.954 2.512 ( 0.000 0.000 -0.378) 0.378 2.624 ( 0.000 0.000 5.648) 5.648 2.657 ( 0.000 0.000 -8.133) 8.133 2.718 ( 0.000 0.000 -0.310) 0.310 2.755 ( 0.000 0.000 3.288) 3.288 2.761 ( 0.000 0.000 -3.505) 3.505 2.801 ( 0.000 0.000 -5.821) 5.821 2.818 ( 0.000 0.000 0.568) 0.568 2.846 ( 0.000 0.000 -2.005) 2.005 2.847 ( 0.000 0.000 -1.704) 1.704 2.938 ( 0.000 0.000 1.684) 1.684 2.968 ( 0.000 0.000 -0.880) 0.880 2.990 ( 0.000 0.000 9.568) 9.568 3.052 ( 0.000 0.000 1.291) 1.291 3.091 ( 0.000 0.000 3.126) 3.126 3.095 ( 0.000 0.000 -2.356) 2.356 3.124 ( 0.000 0.000 -0.701) 0.701 3.201 ( 0.000 0.000 1.476) 1.476 3.215 ( 0.000 0.000 -0.214) 0.214 3.222 ( 0.000 0.000 -0.461) 0.461 3.224 ( 0.000 0.000 3.477) 3.477 3.241 ( 0.000 0.000 -2.824) 2.824 3.492 ( 0.000 0.000 1.332) 1.332 3.559 ( 0.000 0.000 -5.360) 5.360 3.670 ( 0.000 0.000 -0.189) 0.189 3.701 ( 0.000 0.000 -2.810) 2.810 3.925 ( 0.000 0.000 2.463) 2.463 3.955 ( 0.000 0.000 -0.053) 0.053 4.034 ( 0.000 0.000 2.680) 2.680 4.053 ( 0.000 0.000 0.782) 0.782 4.538 ( 0.000 0.000 1.826) 1.826 4.569 ( 0.000 0.000 -0.756) 0.756 4.608 ( 0.000 0.000 1.110) 1.110 4.618 ( 0.000 0.000 0.208) 0.208 4.774 ( 0.000 0.000 -0.228) 0.228 4.784 ( 0.000 0.000 -0.955) 0.955 4.946 ( 0.000 0.000 -0.251) 0.251 4.949 ( 0.000 0.000 -0.498) 0.498 5.182 ( 0.000 0.000 2.676) 2.676 5.226 ( 0.000 0.000 -0.449) 0.449 5.304 ( 0.000 0.000 5.987) 5.987 5.510 ( 0.000 0.000 -11.334) 11.334 5.845 ( 0.000 0.000 0.511) 0.511 5.877 ( 0.000 0.000 -2.848) 2.848 6.351 ( 0.000 0.000 13.694) 13.694 6.546 ( 0.000 0.000 -4.774) 4.774 6.671 ( 0.000 0.000 4.970) 4.970 6.743 ( 0.000 0.000 0.744) 0.744 6.769 ( 0.000 0.000 -2.790) 2.790 6.831 ( 0.000 0.000 -6.326) 6.326 6.970 ( 0.000 0.000 1.039) 1.039 6.988 ( 0.000 0.000 -0.444) 0.444 7.192 ( 0.000 0.000 2.324) 2.324 7.246 ( 0.000 0.000 -2.259) 2.259 ======================= Grid point 66 (23/42) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 12.727 0.000 13.022) 18.209 0.621 ( 13.236 0.000 15.894) 20.683 0.856 ( 5.187 0.000 -11.966) 13.042 0.975 ( 5.875 0.000 -14.705) 15.835 1.006 ( 17.477 0.000 22.143) 28.210 1.100 ( -7.738 0.000 10.738) 13.235 1.198 ( -9.232 0.000 -3.165) 9.760 1.234 ( -12.504 0.000 4.913) 13.434 1.393 ( -10.344 0.000 -7.633) 12.855 1.401 ( 0.269 0.000 9.092) 9.096 1.514 ( 1.037 0.000 -2.928) 3.106 1.558 ( 1.752 0.000 6.525) 6.756 1.607 ( 0.820 0.000 -6.322) 6.375 1.663 ( 0.567 0.000 -2.245) 2.316 1.672 ( 7.992 0.000 -15.215) 17.186 1.692 ( -0.239 0.000 1.395) 1.416 1.698 ( -0.846 0.000 -6.697) 6.750 1.703 ( 2.814 0.000 0.397) 2.842 1.869 ( -1.391 0.000 8.982) 9.089 1.956 ( 0.557 0.000 6.000) 6.026 2.051 ( -12.877 0.000 2.457) 13.110 2.066 ( 7.364 0.000 -0.048) 7.364 2.086 ( 5.433 0.000 -1.393) 5.609 2.130 ( 0.017 0.000 -1.907) 1.907 2.168 ( -0.323 0.000 -2.348) 2.370 2.228 ( 0.006 0.000 -6.320) 6.320 2.340 ( -5.259 0.000 0.708) 5.306 2.343 ( -1.194 0.000 -1.101) 1.624 2.348 ( -5.178 0.000 0.234) 5.183 2.419 ( -11.405 0.000 -4.469) 12.249 2.473 ( -1.946 0.000 1.193) 2.282 2.558 ( -4.430 0.000 -5.005) 6.684 2.640 ( -1.063 0.000 -1.774) 2.068 2.666 ( -3.724 0.000 -1.395) 3.977 2.687 ( -0.587 0.000 1.406) 1.524 2.798 ( 0.788 0.000 -7.037) 7.081 2.838 ( 1.818 0.000 0.550) 1.900 2.862 ( 1.126 0.000 -1.623) 1.975 2.881 ( 2.362 0.000 5.189) 5.702 2.941 ( 0.304 0.000 1.081) 1.123 2.961 ( -0.665 0.000 -0.595) 0.892 2.976 ( 2.983 0.000 2.786) 4.082 2.999 ( 7.229 0.000 1.558) 7.395 3.056 ( 0.594 0.000 1.279) 1.410 3.061 ( -8.455 0.000 4.166) 9.426 3.091 ( -0.510 0.000 -1.594) 1.674 3.148 ( 3.293 0.000 3.091) 4.516 3.198 ( -0.105 0.000 1.025) 1.031 3.204 ( 1.555 0.000 2.765) 3.172 3.216 ( -0.584 0.000 -0.560) 0.809 3.224 ( 2.388 0.000 -2.048) 3.146 3.242 ( 0.316 0.000 0.509) 0.599 3.495 ( -0.640 0.000 1.321) 1.468 3.554 ( -1.592 0.000 -3.457) 3.807 3.658 ( 0.189 0.000 -1.907) 1.916 3.707 ( -0.271 0.000 -4.755) 4.763 3.947 ( 2.074 0.000 2.032) 2.904 3.970 ( 1.366 0.000 0.122) 1.371 4.043 ( 0.727 0.000 2.969) 3.056 4.062 ( 0.400 0.000 1.155) 1.222 4.548 ( 0.916 0.000 1.586) 1.831 4.571 ( 0.097 0.000 -0.345) 0.358 4.607 ( -0.089 0.000 0.968) 0.972 4.615 ( -0.324 0.000 0.274) 0.425 4.772 ( -0.136 0.000 -0.354) 0.380 4.779 ( -0.404 0.000 -0.898) 0.985 4.947 ( 0.069 0.000 -0.297) 0.305 4.949 ( -0.013 0.000 -0.474) 0.474 5.261 ( 5.391 0.000 1.496) 5.594 5.276 ( 3.825 0.000 1.745) 4.204 5.346 ( 3.795 0.000 1.530) 4.091 5.485 ( -2.489 0.000 -8.066) 8.442 5.870 ( 3.448 0.000 2.495) 4.256 5.945 ( 6.237 0.000 -4.528) 7.707 6.242 ( -9.859 0.000 18.628) 21.076 6.481 ( -12.053 0.000 -2.752) 12.363 6.587 ( 1.510 0.000 -0.940) 1.779 6.623 ( -1.960 0.000 -3.268) 3.811 6.793 ( -1.743 0.000 -0.666) 1.866 6.832 ( -3.344 0.000 -3.494) 4.836 6.994 ( 2.971 0.000 3.731) 4.770 7.051 ( 2.998 0.000 -0.934) 3.140 7.181 ( -2.150 0.000 2.038) 2.962 7.195 ( -1.798 0.000 0.706) 1.932 ======================= Grid point 67 (24/42) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( -13.994 0.000 9.391) 16.853 0.835 ( 13.994 0.000 9.391) 16.853 0.903 ( -14.747 0.000 8.894) 17.221 0.903 ( 14.747 0.000 8.894) 17.221 1.003 ( -9.746 0.000 -6.067) 11.480 1.003 ( 9.746 0.000 -6.067) 11.480 1.193 ( -9.495 0.000 -11.230) 14.706 1.193 ( 9.495 0.000 -11.230) 14.706 1.418 ( -9.197 0.000 5.744) 10.843 1.418 ( 9.197 0.000 5.744) 10.843 1.530 ( -21.598 0.000 13.836) 25.650 1.530 ( 21.598 0.000 13.836) 25.650 1.608 ( -3.291 0.000 4.689) 5.729 1.608 ( 3.291 0.000 4.689) 5.729 1.662 ( -2.745 0.000 -5.310) 5.978 1.662 ( 2.745 0.000 -5.310) 5.978 1.722 ( -0.714 0.000 -1.259) 1.447 1.722 ( 0.714 0.000 -1.259) 1.447 1.909 ( -10.314 0.000 -10.327) 14.596 1.909 ( 10.314 0.000 -10.327) 14.596 2.030 ( -7.361 0.000 -1.745) 7.565 2.030 ( 7.361 0.000 -1.745) 7.565 2.166 ( -3.244 0.000 -0.982) 3.390 2.166 ( 3.244 0.000 -0.982) 3.390 2.196 ( -1.453 0.000 -0.404) 1.508 2.196 ( 1.453 0.000 -0.404) 1.508 2.236 ( -1.568 0.000 0.206) 1.582 2.236 ( 1.568 0.000 0.206) 1.582 2.382 ( -0.968 0.000 -0.847) 1.286 2.382 ( 0.968 0.000 -0.847) 1.286 2.443 ( -2.560 0.000 -0.550) 2.618 2.443 ( 2.560 0.000 -0.550) 2.618 2.637 ( -2.650 0.000 -0.399) 2.680 2.637 ( 2.650 0.000 -0.399) 2.680 2.729 ( -6.568 0.000 -8.536) 10.771 2.729 ( 6.568 0.000 -8.536) 10.771 2.868 ( -0.799 0.000 -0.355) 0.875 2.868 ( 0.799 0.000 -0.355) 0.875 2.936 ( -4.560 0.000 7.115) 8.451 2.936 ( 4.560 0.000 7.115) 8.451 2.948 ( -0.533 0.000 0.074) 0.538 2.948 ( 0.533 0.000 0.074) 0.538 3.051 ( -2.500 0.000 -0.172) 2.506 3.051 ( 2.500 0.000 -0.172) 2.506 3.075 ( -1.153 0.000 0.304) 1.192 3.075 ( 1.153 0.000 0.304) 1.192 3.183 ( -2.396 0.000 4.158) 4.799 3.183 ( 2.396 0.000 4.158) 4.799 3.203 ( -0.644 0.000 -0.157) 0.663 3.203 ( 0.644 0.000 -0.157) 0.663 3.272 ( -1.344 0.000 0.247) 1.366 3.272 ( 1.344 0.000 0.247) 1.366 3.502 ( -2.448 0.000 0.412) 2.483 3.502 ( 2.448 0.000 0.412) 2.483 3.684 ( -1.853 0.000 -5.359) 5.670 3.684 ( 1.853 0.000 -5.359) 5.670 3.981 ( -0.794 0.000 1.037) 1.307 3.981 ( 0.794 0.000 1.037) 1.307 4.057 ( -0.776 0.000 2.158) 2.293 4.057 ( 0.776 0.000 2.158) 2.293 4.566 ( -0.763 0.000 0.797) 1.103 4.566 ( 0.763 0.000 0.797) 1.103 4.608 ( -0.278 0.000 0.498) 0.570 4.608 ( 0.278 0.000 0.498) 0.570 4.772 ( -0.234 0.000 -0.668) 0.708 4.772 ( 0.234 0.000 -0.668) 0.708 4.948 ( -0.061 0.000 -0.396) 0.400 4.948 ( 0.061 0.000 -0.396) 0.400 5.318 ( -1.003 0.000 2.364) 2.568 5.318 ( 1.003 0.000 2.364) 2.568 5.422 ( -4.079 0.000 -3.033) 5.083 5.422 ( 4.079 0.000 -3.033) 5.083 5.971 ( -5.898 0.000 5.011) 7.740 5.971 ( 5.898 0.000 5.011) 7.740 6.229 ( -11.375 0.000 0.682) 11.395 6.229 ( 11.375 0.000 0.682) 11.395 6.631 ( -0.836 0.000 -2.866) 2.985 6.631 ( 0.836 0.000 -2.866) 2.985 6.765 ( -1.330 0.000 -1.605) 2.084 6.765 ( 1.330 0.000 -1.605) 2.084 7.050 ( -2.414 0.000 4.184) 4.830 7.050 ( 2.414 0.000 4.184) 4.830 7.171 ( -1.184 0.000 -0.680) 1.365 7.171 ( 1.184 0.000 -0.680) 1.365 ======================= Grid point 70 (25/42) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 0.000 11.408 13.678) 17.811 0.588 ( 0.000 14.419 12.651) 19.182 0.892 ( 0.000 7.939 -14.334) 16.386 0.928 ( 0.000 1.733 -17.653) 17.738 1.111 ( 0.000 24.608 23.268) 33.867 1.276 ( 0.000 3.860 4.594) 6.000 1.345 ( 0.000 4.383 -0.417) 4.402 1.414 ( 0.000 5.086 1.924) 5.437 1.485 ( 0.000 7.015 5.757) 9.075 1.498 ( 0.000 -0.767 1.894) 2.043 1.502 ( 0.000 5.366 -0.712) 5.413 1.566 ( 0.000 1.860 1.469) 2.370 1.637 ( 0.000 4.700 -5.186) 6.999 1.664 ( 0.000 0.568 -1.491) 1.596 1.721 ( 0.000 4.529 -5.792) 7.352 1.721 ( 0.000 1.067 -1.626) 1.945 1.748 ( 0.000 4.497 -1.790) 4.840 1.800 ( 0.000 15.967 -5.834) 16.999 1.874 ( 0.000 3.558 11.721) 12.249 2.001 ( 0.000 0.970 -0.565) 1.122 2.004 ( 0.000 1.971 -2.089) 2.872 2.030 ( 0.000 6.396 4.225) 7.665 2.138 ( 0.000 1.823 -2.658) 3.223 2.199 ( 0.000 0.920 -1.013) 1.368 2.205 ( 0.000 -0.658 -11.536) 11.554 2.231 ( 0.000 6.295 -4.134) 7.531 2.390 ( 0.000 -0.714 0.672) 0.981 2.398 ( 0.000 0.131 -0.090) 0.159 2.511 ( 0.000 1.644 3.332) 3.716 2.521 ( 0.000 1.043 1.473) 1.805 2.526 ( 0.000 3.934 5.637) 6.874 2.615 ( 0.000 0.282 4.333) 4.342 2.665 ( 0.000 -2.551 -3.053) 3.978 2.705 ( 0.000 2.059 -3.771) 4.297 2.711 ( 0.000 -3.054 1.351) 3.340 2.719 ( 0.000 -3.350 -5.626) 6.548 2.743 ( 0.000 -3.902 -3.276) 5.095 2.821 ( 0.000 -2.266 -3.914) 4.522 2.836 ( 0.000 1.427 -0.107) 1.431 2.854 ( 0.000 1.035 -1.536) 1.853 2.908 ( 0.000 -1.260 7.632) 7.735 2.995 ( 0.000 -3.276 1.834) 3.754 3.008 ( 0.000 1.062 0.152) 1.073 3.021 ( 0.000 1.386 -1.688) 2.184 3.074 ( 0.000 0.667 -1.137) 1.319 3.084 ( 0.000 2.002 0.682) 2.115 3.156 ( 0.000 4.076 2.673) 4.874 3.192 ( 0.000 2.208 -0.314) 2.230 3.205 ( 0.000 2.230 3.534) 4.179 3.270 ( 0.000 2.688 1.936) 3.313 3.275 ( 0.000 2.189 2.301) 3.176 3.313 ( 0.000 4.107 -0.128) 4.109 3.462 ( 0.000 -2.258 0.502) 2.313 3.518 ( 0.000 -3.454 -5.372) 6.386 3.633 ( 0.000 -2.399 0.075) 2.400 3.676 ( 0.000 -2.266 -2.849) 3.640 3.891 ( 0.000 -2.531 1.140) 2.776 3.903 ( 0.000 -3.854 0.410) 3.876 4.008 ( 0.000 -2.382 2.832) 3.700 4.020 ( 0.000 -2.793 1.751) 3.296 4.695 ( 0.000 12.863 0.374) 12.868 4.698 ( 0.000 10.440 0.178) 10.441 4.780 ( 0.000 13.034 1.097) 13.080 4.839 ( 0.000 12.220 -4.215) 12.926 4.894 ( 0.000 9.499 0.837) 9.536 4.922 ( 0.000 10.612 -1.360) 10.699 5.065 ( 0.000 8.576 1.584) 8.721 5.145 ( 0.000 8.516 -5.810) 10.309 5.237 ( 0.000 6.329 3.746) 7.355 5.340 ( 0.000 12.008 -1.504) 12.101 5.390 ( 0.000 10.429 -0.700) 10.453 5.598 ( 0.000 9.088 -12.318) 15.307 5.876 ( 0.000 3.020 1.080) 3.207 5.914 ( 0.000 3.652 -2.660) 4.518 6.344 ( 0.000 -2.519 10.038) 10.349 6.473 ( 0.000 -7.585 -3.326) 8.282 6.619 ( 0.000 -5.917 7.891) 9.863 6.655 ( 0.000 -7.022 1.282) 7.138 6.689 ( 0.000 -8.347 -3.271) 8.965 6.827 ( 0.000 -3.255 -1.995) 3.818 6.858 ( 0.000 -8.641 -5.237) 10.105 6.868 ( 0.000 -11.107 -0.771) 11.133 7.074 ( 0.000 -12.975 2.401) 13.195 7.076 ( 0.000 -10.525 1.064) 10.579 ======================= Grid point 71 (26/42) ======================= q-point: ( 0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 10.648 8.825 11.426) 17.939 0.714 ( 11.548 10.793 9.703) 18.547 0.927 ( 4.358 6.531 -11.359) 13.808 1.010 ( 7.234 3.351 -15.251) 17.209 1.136 ( -10.243 4.674 5.669) 12.606 1.228 ( 1.339 11.363 6.402) 13.111 1.252 ( -7.936 6.873 2.422) 10.774 1.319 ( -4.044 10.574 9.159) 14.561 1.411 ( -3.638 4.130 3.754) 6.662 1.452 ( -1.103 5.658 1.316) 5.913 1.538 ( -1.197 1.707 2.631) 3.357 1.587 ( 0.939 1.181 -2.661) 3.060 1.631 ( -0.025 1.779 1.162) 2.125 1.687 ( 3.079 2.218 -2.665) 4.637 1.711 ( 3.395 10.442 -3.358) 11.483 1.766 ( 0.806 3.312 -2.740) 4.373 1.793 ( 3.503 7.364 1.005) 8.216 1.886 ( 5.217 11.694 -8.642) 15.449 1.911 ( 2.956 5.143 7.992) 9.952 1.977 ( -2.844 1.374 0.014) 3.158 1.994 ( 0.145 0.443 -0.644) 0.795 2.068 ( 1.527 2.485 4.494) 5.357 2.111 ( -8.124 2.072 0.019) 8.384 2.146 ( -1.617 -1.466 -2.514) 3.329 2.210 ( -0.497 2.610 -2.956) 3.975 2.229 ( -1.803 -1.777 -2.977) 3.908 2.317 ( -3.136 4.271 0.528) 5.324 2.368 ( -1.825 2.132 -2.265) 3.606 2.421 ( -1.985 4.439 -0.318) 4.873 2.484 ( -3.014 2.932 2.672) 4.982 2.493 ( -6.043 3.972 -2.202) 7.559 2.559 ( -4.753 1.552 -5.627) 7.528 2.627 ( -2.352 -2.641 -0.903) 3.650 2.633 ( -2.386 -0.215 -3.388) 4.149 2.672 ( -0.815 -0.966 0.425) 1.333 2.744 ( -0.016 -3.684 -4.845) 6.087 2.811 ( 2.161 -4.177 1.465) 4.925 2.832 ( 0.938 -3.186 -0.317) 3.336 2.870 ( 1.763 -1.333 -0.362) 2.239 2.891 ( 1.531 -0.359 -0.685) 1.715 2.909 ( 0.634 -1.198 4.297) 4.506 2.964 ( -1.847 -3.289 0.959) 3.892 3.041 ( 0.660 -1.450 3.047) 3.438 3.056 ( 2.650 2.068 0.380) 3.383 3.083 ( 2.137 4.185 -0.960) 4.796 3.102 ( -0.260 1.778 0.161) 1.804 3.159 ( 1.099 3.323 3.724) 5.111 3.202 ( 2.218 2.154 4.717) 5.640 3.237 ( 3.086 1.644 -2.268) 4.167 3.264 ( -0.457 3.328 2.207) 4.019 3.278 ( -0.162 3.118 0.703) 3.200 3.294 ( -1.571 4.466 -0.291) 4.743 3.461 ( -0.008 -2.501 0.882) 2.652 3.516 ( -1.037 -3.101 -3.241) 4.604 3.633 ( 0.457 -2.122 -2.074) 3.002 3.679 ( -0.308 -2.326 -4.214) 4.823 3.911 ( 1.794 -2.933 1.115) 3.614 3.921 ( 1.616 -3.676 0.361) 4.032 4.014 ( 0.532 -2.459 3.047) 3.951 4.026 ( 0.340 -2.841 1.902) 3.436 4.704 ( 0.723 13.052 0.397) 13.078 4.706 ( 0.696 11.575 0.221) 11.598 4.780 ( 0.041 13.529 0.444) 13.537 4.819 ( -1.707 13.044 -3.132) 13.523 4.906 ( 0.923 11.030 0.241) 11.071 4.924 ( 0.091 11.658 -1.040) 11.705 5.061 ( -0.146 8.208 0.778) 8.246 5.099 ( -2.703 9.253 -2.571) 9.977 5.302 ( 4.428 4.386 3.198) 7.005 5.363 ( 1.729 8.860 3.061) 9.532 5.423 ( 2.837 8.480 -4.420) 9.975 5.566 ( -3.160 8.186 -9.645) 13.039 5.912 ( 4.542 4.241 2.906) 6.860 5.989 ( 7.010 4.048 -4.173) 9.107 6.285 ( -7.938 2.860 15.662) 17.790 6.486 ( -7.918 -2.538 -0.862) 8.359 6.497 ( 1.992 -8.240 -1.955) 8.700 6.541 ( -5.704 -7.385 -4.249) 10.253 6.710 ( -2.221 -8.030 -0.626) 8.356 6.750 ( -4.937 -8.198 -3.193) 10.089 6.879 ( 3.552 -10.193 4.375) 11.647 6.959 ( 2.998 -7.847 -1.870) 8.606 7.036 ( -2.247 -12.999 3.140) 13.561 7.072 ( -0.731 -10.902 -0.103) 10.927 ======================= Grid point 72 (27/42) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( -8.614 6.567 7.597) 13.230 0.887 ( 8.614 6.567 7.597) 13.230 0.991 ( -8.578 6.557 4.718) 11.783 0.991 ( 8.578 6.557 4.718) 11.783 1.065 ( -6.454 5.714 -4.024) 9.513 1.065 ( 6.454 5.714 -4.024) 9.513 1.206 ( -9.451 3.060 -10.177) 14.221 1.206 ( 9.451 3.060 -10.177) 14.221 1.483 ( -3.282 3.408 4.280) 6.380 1.483 ( 3.282 3.408 4.280) 6.380 1.596 ( -3.431 2.989 2.020) 4.979 1.596 ( 3.431 2.989 2.020) 4.979 1.666 ( -14.464 10.923 9.419) 20.426 1.666 ( 14.464 10.923 9.419) 20.426 1.746 ( -1.784 7.545 1.154) 7.839 1.746 ( 1.784 7.545 1.154) 7.839 1.816 ( -2.956 8.005 -1.130) 8.608 1.816 ( 2.956 8.005 -1.130) 8.608 1.989 ( -1.333 1.021 0.504) 1.753 1.989 ( 1.333 1.021 0.504) 1.753 2.032 ( -7.381 1.006 -5.306) 9.146 2.032 ( 7.381 1.006 -5.306) 9.146 2.067 ( -1.934 0.870 -3.168) 3.812 2.067 ( 1.934 0.870 -3.168) 3.812 2.196 ( -5.082 -0.433 0.915) 5.182 2.196 ( 5.082 -0.433 0.915) 5.182 2.325 ( -2.107 4.726 -2.116) 5.591 2.325 ( 2.107 4.726 -2.116) 5.591 2.438 ( -2.896 2.418 -0.454) 3.800 2.438 ( 2.896 2.418 -0.454) 3.800 2.461 ( -3.487 4.593 -3.482) 6.736 2.461 ( 3.487 4.593 -3.482) 6.736 2.617 ( -2.902 -1.199 0.123) 3.143 2.617 ( 2.902 -1.199 0.123) 3.143 2.689 ( -4.789 -2.228 -6.047) 8.029 2.689 ( 4.789 -2.228 -6.047) 8.029 2.842 ( -1.176 -2.528 0.637) 2.860 2.842 ( 1.176 -2.528 0.637) 2.860 2.879 ( -1.347 -4.743 -0.361) 4.944 2.879 ( 1.347 -4.743 -0.361) 4.944 2.953 ( -2.916 0.902 4.597) 5.518 2.953 ( 2.916 0.902 4.597) 5.518 3.038 ( -3.475 -1.663 1.617) 4.178 3.038 ( 3.475 -1.663 1.617) 4.178 3.116 ( -0.925 4.407 -0.872) 4.587 3.116 ( 0.925 4.407 -0.872) 4.587 3.207 ( -3.134 2.832 3.622) 5.564 3.207 ( 3.134 2.832 3.622) 5.564 3.268 ( -0.576 2.834 -0.390) 2.918 3.268 ( 0.576 2.834 -0.390) 2.918 3.277 ( -1.216 2.167 1.003) 2.680 3.277 ( 1.216 2.167 1.003) 2.680 3.477 ( -2.082 -1.901 0.167) 2.824 3.477 ( 2.082 -1.901 0.167) 2.824 3.657 ( -1.671 -2.311 -5.018) 5.772 3.657 ( 1.671 -2.311 -5.018) 5.772 3.938 ( -0.405 -3.447 0.631) 3.528 3.938 ( 0.405 -3.447 0.631) 3.528 4.024 ( -0.479 -2.639 2.633) 3.758 4.024 ( 0.479 -2.639 2.633) 3.758 4.714 ( -0.107 13.071 0.382) 13.077 4.714 ( 0.107 13.071 0.382) 13.077 4.789 ( -1.133 13.821 -1.255) 13.925 4.789 ( 1.133 13.821 -1.255) 13.925 4.921 ( -0.499 12.521 -0.338) 12.535 4.921 ( 0.499 12.521 -0.338) 12.535 5.066 ( -0.813 8.032 -0.499) 8.089 5.066 ( 0.813 8.032 -0.499) 8.089 5.365 ( -1.957 5.025 3.997) 6.712 5.365 ( 1.957 5.025 3.997) 6.712 5.492 ( -4.284 7.101 -5.953) 10.209 5.492 ( 4.284 7.101 -5.953) 10.209 6.034 ( -6.643 5.960 4.826) 10.146 6.034 ( 6.643 5.960 4.826) 10.146 6.258 ( -10.881 1.601 0.489) 11.008 6.258 ( 10.881 1.601 0.489) 11.008 6.540 ( -0.887 -8.562 -2.884) 9.078 6.540 ( 0.887 -8.562 -2.884) 9.078 6.675 ( -1.149 -8.726 -1.654) 8.956 6.675 ( 1.149 -8.726 -1.654) 8.956 6.943 ( -3.040 -9.533 5.250) 11.300 6.943 ( 3.040 -9.533 5.250) 11.300 7.046 ( -1.872 -11.614 -1.739) 11.892 7.046 ( 1.872 -11.614 -1.739) 11.892 ======================= Grid point 75 (28/42) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 0.000 17.186 0.355) 17.189 0.906 ( 0.000 16.918 6.343) 18.068 0.995 ( 0.000 5.592 -11.410) 12.706 1.087 ( 0.000 11.016 -9.664) 14.655 1.399 ( 0.000 8.730 0.486) 8.743 1.421 ( 0.000 8.594 0.377) 8.602 1.485 ( 0.000 2.572 4.820) 5.463 1.506 ( 0.000 3.280 3.204) 4.585 1.603 ( 0.000 4.100 2.726) 4.924 1.610 ( 0.000 4.080 4.671) 6.202 1.630 ( 0.000 5.778 3.838) 6.936 1.664 ( 0.000 15.953 5.684) 16.936 1.688 ( 0.000 4.649 -1.680) 4.943 1.717 ( 0.000 5.528 0.373) 5.541 1.766 ( 0.000 5.042 1.310) 5.209 1.807 ( 0.000 4.014 3.530) 5.345 1.869 ( 0.000 3.515 -2.148) 4.119 1.932 ( 0.000 1.030 3.949) 4.081 2.043 ( 0.000 -0.189 0.298) 0.352 2.054 ( 0.000 11.184 -9.117) 14.429 2.161 ( 0.000 4.763 -2.979) 5.618 2.171 ( 0.000 4.497 -3.796) 5.885 2.183 ( 0.000 15.034 4.118) 15.588 2.237 ( 0.000 3.821 -2.050) 4.336 2.243 ( 0.000 2.687 1.548) 3.101 2.302 ( 0.000 2.582 -2.822) 3.825 2.409 ( 0.000 0.513 -1.121) 1.233 2.435 ( 0.000 4.284 -2.821) 5.129 2.510 ( 0.000 -0.976 3.736) 3.862 2.529 ( 0.000 -0.220 2.421) 2.431 2.598 ( 0.000 3.882 1.588) 4.195 2.622 ( 0.000 -2.051 0.556) 2.125 2.639 ( 0.000 -0.883 -2.481) 2.633 2.652 ( 0.000 -0.008 -6.658) 6.658 2.664 ( 0.000 -2.539 -2.129) 3.313 2.714 ( 0.000 -3.057 -2.811) 4.153 2.754 ( 0.000 6.203 1.369) 6.352 2.798 ( 0.000 0.891 -2.484) 2.639 2.869 ( 0.000 2.520 0.137) 2.524 2.900 ( 0.000 4.050 -1.953) 4.496 2.931 ( 0.000 2.374 3.269) 4.040 2.944 ( 0.000 -0.479 2.159) 2.212 3.048 ( 0.000 2.908 0.739) 3.001 3.054 ( 0.000 4.532 0.904) 4.621 3.147 ( 0.000 2.757 -2.033) 3.425 3.150 ( 0.000 4.017 -2.905) 4.958 3.229 ( 0.000 3.318 2.570) 4.197 3.245 ( 0.000 2.511 -0.357) 2.537 3.274 ( 0.000 0.291 1.399) 1.429 3.283 ( 0.000 3.280 7.266) 7.972 3.298 ( 0.000 -0.596 -0.190) 0.625 3.376 ( 0.000 1.386 3.062) 3.361 3.436 ( 0.000 -0.366 -1.636) 1.676 3.477 ( 0.000 0.904 -5.261) 5.338 3.589 ( 0.000 -1.845 -1.591) 2.436 3.623 ( 0.000 -2.936 -2.223) 3.683 3.842 ( 0.000 -2.033 1.275) 2.400 3.851 ( 0.000 -1.367 -0.107) 1.371 3.951 ( 0.000 -3.104 2.879) 4.233 3.963 ( 0.000 -2.731 2.006) 3.389 4.888 ( 0.000 7.476 0.059) 7.476 4.893 ( 0.000 6.031 -0.342) 6.041 4.992 ( 0.000 6.384 0.360) 6.394 5.008 ( 0.000 4.691 -0.772) 4.754 5.122 ( 0.000 12.524 0.392) 12.530 5.143 ( 0.000 10.758 -1.410) 10.850 5.184 ( 0.000 4.012 1.811) 4.402 5.233 ( 0.000 2.961 -2.252) 3.720 5.439 ( 0.000 12.896 6.385) 14.390 5.576 ( 0.000 10.882 1.674) 11.010 5.623 ( 0.000 10.434 -2.062) 10.636 5.805 ( 0.000 8.077 -11.237) 13.839 5.924 ( 0.000 -1.112 2.504) 2.740 5.982 ( 0.000 -0.044 -2.453) 2.453 6.218 ( 0.000 -7.022 4.408) 8.291 6.294 ( 0.000 -7.663 -2.673) 8.115 6.382 ( 0.000 -15.737 3.563) 16.136 6.483 ( 0.000 -11.156 -6.221) 12.773 6.512 ( 0.000 -9.616 2.693) 9.986 6.579 ( 0.000 -14.436 -2.991) 14.742 6.665 ( 0.000 -9.515 -0.060) 9.515 6.666 ( 0.000 -15.875 -0.443) 15.881 6.888 ( 0.000 -4.300 3.981) 5.860 6.939 ( 0.000 -1.027 0.818) 1.313 ======================= Grid point 76 (29/42) ======================= q-point: ( 0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 5.727 13.690 3.439) 15.233 0.988 ( 6.981 15.741 4.100) 17.701 1.053 ( 5.731 5.803 -9.878) 12.810 1.139 ( 4.967 9.931 -9.281) 14.471 1.284 ( -9.113 9.657 1.362) 13.347 1.332 ( -7.621 6.614 -1.768) 10.245 1.410 ( -10.872 6.582 4.096) 13.353 1.476 ( -5.074 5.214 1.131) 7.363 1.548 ( -1.333 5.897 1.362) 6.197 1.593 ( -0.455 3.955 3.480) 5.288 1.638 ( 0.755 3.533 -0.872) 3.716 1.682 ( 0.714 7.416 1.714) 7.645 1.698 ( 3.213 3.458 3.479) 5.864 1.761 ( 4.145 5.794 0.509) 7.142 1.802 ( 4.469 6.850 4.430) 9.301 1.862 ( 4.153 4.842 2.203) 6.749 1.913 ( 0.747 1.581 -2.399) 2.969 1.957 ( 1.893 2.838 6.850) 7.653 2.032 ( -2.359 1.866 -0.127) 3.010 2.072 ( 0.238 3.877 -1.254) 4.082 2.086 ( -3.883 3.868 2.472) 6.012 2.159 ( -0.906 4.407 0.199) 4.504 2.192 ( -1.343 5.783 -1.385) 6.096 2.221 ( -0.539 12.667 0.626) 12.694 2.253 ( -1.492 9.195 -0.757) 9.346 2.288 ( 1.295 6.141 -5.135) 8.109 2.365 ( -1.940 -1.367 -2.596) 3.517 2.415 ( -1.568 3.639 -4.898) 6.301 2.504 ( -0.825 1.700 2.330) 3.000 2.547 ( -1.729 3.160 1.070) 3.758 2.559 ( -0.758 -2.429 -0.778) 2.661 2.600 ( -0.729 5.897 0.640) 5.976 2.635 ( -1.616 3.955 -1.973) 4.706 2.659 ( -0.278 1.597 -2.198) 2.731 2.678 ( -1.139 2.261 -2.661) 3.673 2.699 ( 1.049 -1.478 -2.676) 3.232 2.738 ( 0.798 -4.961 -1.752) 5.321 2.770 ( -3.119 5.265 -3.745) 7.174 2.854 ( -3.103 -0.261 0.530) 3.159 2.888 ( -0.557 -0.228 -2.081) 2.166 2.920 ( 1.975 0.681 2.075) 2.945 2.939 ( -1.280 0.886 0.873) 1.784 3.024 ( -0.335 0.149 3.540) 3.559 3.072 ( -0.788 1.192 0.284) 1.457 3.168 ( 1.844 4.170 0.335) 4.572 3.192 ( 2.470 4.468 -2.007) 5.486 3.214 ( 0.441 2.475 2.739) 3.718 3.267 ( 1.341 2.532 3.292) 4.364 3.274 ( 0.869 1.804 1.086) 2.278 3.302 ( 1.965 0.914 1.976) 2.932 3.334 ( 0.986 2.502 0.884) 2.830 3.363 ( -1.403 2.149 2.407) 3.518 3.429 ( 0.333 -0.398 -1.619) 1.700 3.481 ( -0.248 0.584 -2.035) 2.132 3.590 ( 0.494 -1.799 -3.237) 3.736 3.631 ( 0.015 -2.211 -3.768) 4.369 3.853 ( 1.145 -2.487 1.254) 3.012 3.863 ( 1.075 -2.254 -0.041) 2.497 3.961 ( 0.769 -2.719 2.912) 4.057 3.970 ( 0.461 -2.710 2.128) 3.476 4.921 ( 3.023 8.518 0.191) 9.040 4.929 ( 3.219 7.446 -0.408) 8.122 5.007 ( 0.851 7.173 -0.180) 7.225 5.013 ( 0.078 6.473 -0.491) 6.492 5.131 ( 1.115 10.908 0.102) 10.965 5.146 ( 0.649 9.865 -1.201) 9.959 5.183 ( -0.302 4.594 1.476) 4.835 5.223 ( -1.280 4.444 -1.878) 4.991 5.454 ( 1.735 11.071 6.293) 12.852 5.569 ( -1.648 10.848 5.958) 12.486 5.612 ( 0.084 8.508 -6.358) 10.621 5.744 ( -4.838 6.995 -8.068) 11.723 5.989 ( 5.611 -0.668 0.817) 5.709 6.033 ( 5.210 -3.616 -2.201) 6.713 6.217 ( -1.895 -10.100 5.005) 11.430 6.313 ( 0.617 -9.672 -3.720) 10.382 6.356 ( -4.227 -6.463 0.769) 7.761 6.369 ( -3.870 -10.918 -0.654) 11.602 6.519 ( -1.563 -9.085 -0.950) 9.267 6.541 ( -3.367 -9.879 -2.319) 10.692 6.672 ( 2.367 -12.013 2.337) 12.465 6.715 ( 2.701 -15.333 -1.806) 15.674 6.868 ( -1.912 -5.561 2.758) 6.495 6.892 ( -4.273 -0.649 1.685) 4.639 ======================= Grid point 77 (30/42) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( -8.656 9.513 4.336) 13.573 1.059 ( 8.656 9.513 4.336) 13.573 1.154 ( -4.112 10.227 0.231) 11.025 1.154 ( 4.112 10.227 0.231) 11.025 1.195 ( -4.405 7.779 -5.778) 10.644 1.195 ( 4.405 7.779 -5.778) 10.644 1.325 ( -6.496 8.631 -4.889) 11.857 1.325 ( 6.496 8.631 -4.889) 11.857 1.560 ( -2.498 4.855 5.448) 7.713 1.560 ( 2.498 4.855 5.448) 7.713 1.665 ( -1.933 4.850 -1.088) 5.333 1.665 ( 1.933 4.850 -1.088) 5.333 1.802 ( -5.458 0.831 0.877) 5.590 1.802 ( 5.458 0.831 0.877) 5.590 1.876 ( -5.317 -3.727 -1.556) 6.677 1.876 ( 5.317 -3.727 -1.556) 6.677 1.942 ( -4.464 4.404 4.036) 7.458 1.942 ( 4.464 4.404 4.036) 7.458 2.023 ( -1.566 10.418 6.787) 12.532 2.023 ( 1.566 10.418 6.787) 12.532 2.085 ( -2.546 7.172 2.879) 8.136 2.085 ( 2.546 7.172 2.879) 8.136 2.191 ( -2.839 5.432 3.148) 6.891 2.191 ( 2.839 5.432 3.148) 6.891 2.285 ( -1.403 8.812 -5.921) 10.709 2.285 ( 1.403 8.812 -5.921) 10.709 2.378 ( -2.241 2.561 -4.580) 5.706 2.378 ( 2.241 2.561 -4.580) 5.706 2.507 ( -1.589 5.407 -1.806) 5.918 2.507 ( 1.589 5.407 -1.806) 5.918 2.576 ( -2.127 2.796 -4.525) 5.729 2.576 ( 2.127 2.796 -4.525) 5.729 2.619 ( -1.093 3.711 1.570) 4.175 2.619 ( 1.093 3.711 1.570) 4.175 2.698 ( -0.623 3.638 -4.734) 6.003 2.698 ( 0.623 3.638 -4.734) 6.003 2.755 ( -2.800 -4.854 0.969) 5.687 2.755 ( 2.800 -4.854 0.969) 5.687 2.822 ( -3.520 -1.125 -1.902) 4.157 2.822 ( 3.520 -1.125 -1.902) 4.157 2.970 ( -1.539 0.724 2.740) 3.225 2.970 ( 1.539 0.724 2.740) 3.225 3.019 ( -3.014 -0.496 1.221) 3.289 3.019 ( 3.014 -0.496 1.221) 3.289 3.203 ( -1.406 3.818 0.791) 4.144 3.203 ( 1.406 3.818 0.791) 4.144 3.255 ( -2.766 1.747 0.284) 3.283 3.255 ( 2.766 1.747 0.284) 3.283 3.315 ( -2.321 1.767 1.205) 3.156 3.315 ( 2.321 1.767 1.205) 3.156 3.333 ( -1.121 3.083 2.851) 4.346 3.333 ( 1.121 3.083 2.851) 4.346 3.458 ( -1.956 0.390 -0.045) 1.995 3.458 ( 1.956 0.390 -0.045) 1.995 3.613 ( -1.593 -1.684 -5.165) 5.661 3.613 ( 1.593 -1.684 -5.165) 5.661 3.873 ( -0.386 -2.915 0.609) 3.003 3.873 ( 0.386 -2.915 0.609) 3.003 3.972 ( -0.292 -2.538 2.578) 3.629 3.972 ( 0.292 -2.538 2.578) 3.629 4.973 ( -0.918 10.596 0.062) 10.636 4.973 ( 0.918 10.596 0.062) 10.636 5.003 ( -0.752 7.027 -0.623) 7.095 5.003 ( 0.752 7.027 -0.623) 7.095 5.160 ( -1.272 8.738 -0.002) 8.830 5.160 ( 1.272 8.738 -0.002) 8.830 5.185 ( -2.217 5.861 -0.767) 6.313 5.185 ( 2.217 5.861 -0.767) 6.313 5.508 ( -3.723 9.352 5.909) 11.672 5.508 ( 3.723 9.352 5.909) 11.672 5.655 ( -4.001 7.433 -6.340) 10.557 5.655 ( 4.001 7.433 -6.340) 10.557 6.116 ( -7.252 -5.009 2.483) 9.157 6.116 ( 7.252 -5.009 2.483) 9.157 6.170 ( -8.865 -9.406 -1.929) 13.068 6.170 ( 8.865 -9.406 -1.929) 13.068 6.370 ( -0.831 -8.233 -0.760) 8.310 6.370 ( 0.831 -8.233 -0.760) 8.310 6.491 ( -0.457 -6.263 -1.541) 6.466 6.491 ( 0.457 -6.263 -1.541) 6.466 6.729 ( -2.285 -12.743 1.202) 13.002 6.729 ( 2.285 -12.743 1.202) 13.002 6.836 ( -0.245 -4.437 1.503) 4.691 6.836 ( 0.245 -4.437 1.503) 4.691 ======================= Grid point 80 (31/42) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 0.000 9.741 -2.712) 10.111 1.192 ( 0.000 16.974 -5.918) 17.976 1.220 ( 0.000 14.550 2.321) 14.734 1.292 ( 0.000 9.492 -4.090) 10.336 1.516 ( 0.000 1.480 7.143) 7.295 1.594 ( 0.000 6.161 0.880) 6.223 1.604 ( 0.000 10.041 -0.259) 10.044 1.613 ( 0.000 9.767 -1.838) 9.939 1.647 ( 0.000 2.550 3.319) 4.185 1.675 ( 0.000 5.168 0.622) 5.206 1.748 ( 0.000 6.315 4.374) 7.682 1.775 ( 0.000 1.737 -2.482) 3.030 1.804 ( 0.000 1.914 -3.452) 3.947 1.818 ( 0.000 3.483 0.271) 3.494 1.837 ( 0.000 7.576 3.227) 8.235 1.876 ( 0.000 3.851 0.641) 3.904 1.939 ( 0.000 0.675 0.809) 1.054 2.005 ( 0.000 -2.554 -4.158) 4.880 2.095 ( 0.000 4.561 5.645) 7.257 2.136 ( 0.000 -0.774 2.359) 2.482 2.194 ( 0.000 1.407 -2.221) 2.629 2.194 ( 0.000 -2.658 -2.128) 3.405 2.280 ( 0.000 10.295 8.567) 13.393 2.307 ( 0.000 -2.895 4.034) 4.965 2.421 ( 0.000 -2.716 -2.331) 3.579 2.444 ( 0.000 0.205 1.385) 1.400 2.452 ( 0.000 8.735 -2.158) 8.998 2.456 ( 0.000 -3.172 3.074) 4.417 2.526 ( 0.000 -2.621 -6.935) 7.414 2.545 ( 0.000 14.456 -1.679) 14.553 2.569 ( 0.000 3.089 -3.056) 4.345 2.574 ( 0.000 1.318 -4.791) 4.969 2.679 ( 0.000 2.108 -0.106) 2.111 2.709 ( 0.000 5.451 -1.612) 5.685 2.723 ( 0.000 0.773 -0.473) 0.906 2.758 ( 0.000 7.558 -2.548) 7.976 2.800 ( 0.000 0.761 1.203) 1.423 2.838 ( 0.000 5.470 -4.229) 6.914 2.894 ( 0.000 1.443 2.613) 2.985 2.950 ( 0.000 -0.550 -1.154) 1.279 3.002 ( 0.000 4.324 1.037) 4.446 3.046 ( 0.000 5.531 -2.508) 6.073 3.106 ( 0.000 -1.280 3.180) 3.428 3.123 ( 0.000 3.720 4.533) 5.864 3.176 ( 0.000 -0.767 -0.173) 0.787 3.178 ( 0.000 0.297 0.840) 0.891 3.253 ( 0.000 -1.112 -3.062) 3.257 3.266 ( 0.000 1.553 -0.457) 1.619 3.286 ( 0.000 2.142 -2.144) 3.031 3.294 ( 0.000 1.136 -1.437) 1.832 3.393 ( 0.000 1.721 2.426) 2.974 3.398 ( 0.000 6.371 6.536) 9.127 3.440 ( 0.000 1.502 -0.089) 1.505 3.518 ( 0.000 1.177 1.687) 2.057 3.568 ( 0.000 -2.333 -1.212) 2.629 3.583 ( 0.000 2.091 -6.701) 7.020 3.820 ( 0.000 -0.521 1.569) 1.653 3.838 ( 0.000 -0.282 -0.598) 0.661 3.897 ( 0.000 -2.390 3.104) 3.918 3.917 ( 0.000 -2.094 1.493) 2.572 4.962 ( 0.000 1.951 0.802) 2.110 4.984 ( 0.000 2.898 -1.058) 3.085 5.044 ( 0.000 -0.081 0.186) 0.203 5.051 ( 0.000 0.444 -0.370) 0.578 5.225 ( 0.000 0.450 0.789) 0.908 5.251 ( 0.000 0.086 -1.317) 1.320 5.284 ( 0.000 1.068 0.494) 1.177 5.284 ( 0.000 2.370 0.689) 2.468 5.664 ( 0.000 5.650 1.607) 5.874 5.689 ( 0.000 -2.607 -0.580) 2.671 5.735 ( 0.000 -0.503 2.914) 2.958 5.739 ( 0.000 -13.354 1.923) 13.492 5.745 ( 0.000 -14.113 -0.085) 14.114 5.827 ( 0.000 -8.028 -2.865) 8.524 6.008 ( 0.000 -16.145 6.193) 17.292 6.238 ( 0.000 -3.187 2.604) 4.116 6.252 ( 0.000 -11.822 -13.934) 18.273 6.297 ( 0.000 6.296 -2.000) 6.606 6.361 ( 0.000 -8.596 1.203) 8.680 6.400 ( 0.000 -4.794 -2.844) 5.574 6.448 ( 0.000 1.942 1.146) 2.255 6.524 ( 0.000 1.128 -6.560) 6.656 6.902 ( 0.000 2.431 5.630) 6.133 6.925 ( 0.000 -1.092 3.858) 4.010 ======================= Grid point 81 (32/42) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 1.145 13.339 -1.244) 13.446 1.187 ( 4.031 8.634 -3.648) 10.203 1.297 ( 4.830 15.102 0.198) 15.857 1.343 ( 4.655 10.097 -3.475) 11.649 1.456 ( -9.661 7.240 1.232) 12.135 1.482 ( -5.612 7.193 0.296) 9.128 1.558 ( -3.735 7.042 1.424) 8.097 1.584 ( -2.836 7.031 0.021) 7.582 1.641 ( 1.711 4.448 2.499) 5.381 1.689 ( -2.977 5.746 -1.599) 6.666 1.718 ( -0.139 5.059 2.598) 5.689 1.772 ( 0.152 2.855 2.201) 3.608 1.786 ( -0.080 6.481 -1.997) 6.782 1.823 ( -0.424 3.855 2.562) 4.648 1.854 ( 0.663 3.571 0.676) 3.694 1.896 ( 1.819 -0.484 -2.566) 3.182 1.949 ( -3.925 -1.157 0.884) 4.187 2.001 ( -2.522 -1.519 -0.966) 3.099 2.035 ( 0.398 0.299 5.598) 5.620 2.120 ( 0.150 0.729 1.088) 1.318 2.176 ( 1.086 2.369 3.164) 4.099 2.232 ( 0.164 1.489 1.329) 2.002 2.291 ( -1.911 -0.917 -0.030) 2.119 2.340 ( -5.340 3.449 -2.089) 6.691 2.380 ( 5.672 8.633 1.525) 10.441 2.414 ( 0.679 -2.326 1.040) 2.637 2.445 ( 1.583 -1.077 -0.213) 1.926 2.497 ( -0.049 1.042 -1.955) 2.216 2.527 ( 3.490 5.964 -1.856) 7.154 2.573 ( -0.169 10.805 -5.451) 12.103 2.591 ( 0.677 -0.996 -0.088) 1.207 2.619 ( 1.950 1.944 -1.787) 3.283 2.631 ( 0.206 3.137 0.690) 3.218 2.690 ( 0.042 3.557 -2.961) 4.628 2.770 ( -1.573 3.567 2.945) 4.885 2.785 ( -0.009 8.629 -1.292) 8.725 2.816 ( 4.106 4.840 -1.149) 6.450 2.846 ( -3.199 -0.151 0.099) 3.204 2.876 ( 2.508 3.978 -3.660) 5.959 2.933 ( -1.929 2.382 -3.227) 4.451 2.953 ( -3.765 5.172 1.691) 6.617 2.987 ( -4.777 5.372 -1.484) 7.341 3.024 ( -2.767 -0.838 4.359) 5.231 3.090 ( -3.726 0.489 -0.840) 3.851 3.218 ( 2.862 0.547 0.704) 2.997 3.234 ( 0.223 -0.521 -0.056) 0.570 3.249 ( 2.263 -0.901 0.400) 2.469 3.265 ( 1.055 -0.535 0.468) 1.272 3.291 ( 0.056 1.516 -0.614) 1.636 3.327 ( 1.176 0.748 -3.001) 3.309 3.391 ( 0.665 2.091 2.064) 3.012 3.425 ( 0.595 5.586 6.246) 8.400 3.431 ( 0.963 0.383 -0.033) 1.037 3.516 ( -0.654 1.911 3.697) 4.213 3.588 ( 1.034 1.998 -6.211) 6.606 3.601 ( 1.616 -0.532 -3.393) 3.795 3.821 ( 0.150 -0.963 1.485) 1.776 3.830 ( -0.158 -1.168 0.006) 1.178 3.913 ( 1.111 -2.213 2.368) 3.426 3.923 ( 0.427 -2.215 1.740) 2.849 5.007 ( 4.116 1.769 0.607) 4.521 5.024 ( 3.537 2.648 -0.758) 4.483 5.069 ( 1.882 0.235 0.007) 1.897 5.074 ( 1.765 0.766 -0.366) 1.959 5.234 ( 0.834 0.548 0.523) 1.127 5.253 ( 0.185 0.135 -1.004) 1.029 5.279 ( -0.444 2.354 0.774) 2.518 5.282 ( -0.280 1.475 0.383) 1.550 5.658 ( -0.286 4.656 1.762) 4.987 5.680 ( -0.689 -2.609 0.181) 2.704 5.704 ( -2.041 -5.438 1.507) 6.001 5.718 ( -1.703 -6.947 0.535) 7.173 5.775 ( 2.050 -14.065 1.867) 14.336 5.839 ( 0.876 -9.790 -1.794) 9.991 5.977 ( -2.760 -14.381 3.373) 15.027 6.127 ( -8.697 -8.491 -5.410) 13.304 6.233 ( -2.259 -1.328 -0.516) 2.671 6.244 ( -0.685 -5.310 -3.502) 6.398 6.372 ( 0.412 -8.663 -0.751) 8.705 6.446 ( -1.480 -5.027 -6.675) 8.487 6.522 ( 6.334 2.679 1.425) 7.023 6.557 ( 5.103 4.269 -2.139) 6.989 6.869 ( -2.543 2.457 5.950) 6.921 6.905 ( -2.430 0.932 2.568) 3.656 ======================= Grid point 82 (33/42) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( -4.903 9.229 0.610) 10.468 1.241 ( 4.903 9.229 0.610) 10.468 1.325 ( -6.164 7.737 -1.901) 10.073 1.325 ( 6.164 7.737 -1.901) 10.073 1.413 ( -1.155 13.124 -3.344) 13.593 1.413 ( 1.155 13.124 -3.344) 13.593 1.518 ( -2.509 10.038 -0.866) 10.383 1.518 ( 2.509 10.038 -0.866) 10.383 1.659 ( -0.801 3.825 4.872) 6.246 1.659 ( 0.801 3.825 4.872) 6.246 1.754 ( -3.363 2.528 -0.333) 4.220 1.754 ( 3.363 2.528 -0.333) 4.220 1.806 ( -1.126 3.655 1.909) 4.275 1.806 ( 1.126 3.655 1.909) 4.275 1.853 ( -3.106 1.303 -1.217) 3.582 1.853 ( 3.106 1.303 -1.217) 3.582 1.941 ( -2.133 0.158 1.848) 2.827 1.941 ( 2.133 0.158 1.848) 2.827 2.104 ( -3.055 -0.972 3.820) 4.987 2.104 ( 3.055 -0.972 3.820) 4.987 2.228 ( -3.635 2.112 -0.332) 4.217 2.228 ( 3.635 2.112 -0.332) 4.217 2.245 ( -0.628 -0.069 -1.908) 2.009 2.245 ( 0.628 -0.069 -1.908) 2.009 2.436 ( -2.158 6.946 0.221) 7.277 2.436 ( 2.158 6.946 0.221) 7.277 2.498 ( -2.679 0.199 1.628) 3.141 2.498 ( 2.679 0.199 1.628) 3.141 2.569 ( -2.447 -0.972 -3.395) 4.296 2.569 ( 2.447 -0.972 -3.395) 4.296 2.600 ( -2.501 8.614 -2.888) 9.423 2.600 ( 2.501 8.614 -2.888) 9.423 2.695 ( -3.861 3.671 1.522) 5.541 2.695 ( 3.861 3.671 1.522) 5.541 2.758 ( -1.497 3.923 2.704) 4.995 2.758 ( 1.497 3.923 2.704) 4.995 2.814 ( -3.545 5.194 -1.297) 6.421 2.814 ( 3.545 5.194 -1.297) 6.421 2.874 ( -3.636 9.263 -5.502) 11.371 2.874 ( 3.636 9.263 -5.502) 11.371 2.976 ( -3.149 -0.211 2.215) 3.856 2.976 ( 3.149 -0.211 2.215) 3.856 3.011 ( -4.737 -0.250 -1.639) 5.019 3.011 ( 4.737 -0.250 -1.639) 5.019 3.237 ( -0.642 -0.465 1.492) 1.690 3.237 ( 0.642 -0.465 1.492) 1.690 3.273 ( -1.258 -0.527 -1.195) 1.813 3.273 ( 1.258 -0.527 -1.195) 1.813 3.320 ( -1.618 0.172 -0.528) 1.710 3.320 ( 1.618 0.172 -0.528) 1.710 3.407 ( -0.956 2.650 1.428) 3.159 3.407 ( 0.956 2.650 1.428) 3.159 3.484 ( -2.616 2.523 4.943) 6.136 3.484 ( 2.616 2.523 4.943) 6.136 3.608 ( -0.748 1.409 -5.437) 5.666 3.608 ( 0.748 1.409 -5.437) 5.666 3.828 ( -0.375 -1.720 0.970) 2.010 3.828 ( 0.375 -1.720 0.970) 2.010 3.926 ( -0.200 -2.266 1.935) 2.987 3.926 ( 0.200 -2.266 1.935) 2.987 5.076 ( -1.888 1.062 0.042) 2.167 5.076 ( 1.888 1.062 0.042) 2.167 5.081 ( -1.613 1.836 -0.341) 2.467 5.081 ( 1.613 1.836 -0.341) 2.467 5.252 ( -0.755 0.503 -0.020) 0.907 5.252 ( 0.755 0.503 -0.020) 0.907 5.274 ( -0.300 2.132 0.392) 2.189 5.274 ( 0.300 2.132 0.392) 2.189 5.666 ( -1.211 -0.075 2.132) 2.453 5.666 ( 1.211 -0.075 2.132) 2.453 5.686 ( -1.128 -4.325 -0.110) 4.471 5.686 ( 1.128 -4.325 -0.110) 4.471 5.823 ( -2.724 -14.381 2.008) 14.774 5.823 ( 2.724 -14.381 2.008) 14.774 5.984 ( -5.002 -10.257 -4.080) 12.119 5.984 ( 5.002 -10.257 -4.080) 12.119 6.226 ( -0.942 -4.498 0.124) 4.597 6.226 ( 0.942 -4.498 0.124) 4.597 6.397 ( -2.400 -6.650 -4.768) 8.527 6.397 ( 2.400 -6.650 -4.768) 8.527 6.612 ( -1.497 3.357 0.426) 3.701 6.612 ( 1.497 3.357 0.426) 3.701 6.852 ( -1.789 2.969 3.525) 4.944 6.852 ( 1.789 2.969 3.525) 4.944 ======================= Grid point 85 (34/42) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 0.000 11.779 3.972) 12.431 1.444 ( 0.000 6.469 -0.093) 6.470 1.448 ( 0.000 7.615 1.167) 7.704 1.518 ( 0.000 15.236 -7.851) 17.140 1.544 ( 0.000 2.130 6.398) 6.743 1.684 ( 0.000 2.721 -3.319) 4.292 1.695 ( 0.000 2.991 0.749) 3.083 1.735 ( 0.000 5.476 2.145) 5.882 1.795 ( 0.000 1.881 -2.616) 3.222 1.797 ( 0.000 5.647 1.720) 5.903 1.838 ( 0.000 6.618 -3.092) 7.305 1.869 ( 0.000 4.834 4.730) 6.763 1.873 ( 0.000 9.785 -4.443) 10.746 1.893 ( 0.000 2.996 -0.120) 2.998 1.917 ( 0.000 1.588 -1.037) 1.896 1.992 ( 0.000 3.697 -0.792) 3.781 2.005 ( 0.000 5.063 0.115) 5.064 2.060 ( 0.000 8.043 -0.082) 8.043 2.063 ( 0.000 1.238 4.333) 4.506 2.108 ( 0.000 -0.751 3.155) 3.243 2.143 ( 0.000 -1.554 -2.103) 2.615 2.173 ( 0.000 -3.801 -0.585) 3.846 2.246 ( 0.000 -0.631 2.425) 2.505 2.292 ( 0.000 -5.217 0.541) 5.245 2.334 ( 0.000 -3.113 -2.208) 3.817 2.355 ( 0.000 -8.558 -1.715) 8.728 2.452 ( 0.000 0.704 0.499) 0.864 2.514 ( 0.000 0.104 -4.672) 4.673 2.589 ( 0.000 -2.104 3.377) 3.978 2.646 ( 0.000 -3.200 -2.039) 3.794 2.660 ( 0.000 14.308 4.500) 14.999 2.714 ( 0.000 2.919 -1.666) 3.361 2.727 ( 0.000 3.736 2.437) 4.461 2.767 ( 0.000 -4.136 3.869) 5.664 2.806 ( 0.000 4.650 0.785) 4.716 2.839 ( 0.000 3.813 -3.751) 5.349 2.890 ( 0.000 8.217 -4.879) 9.557 2.934 ( 0.000 0.411 -5.820) 5.834 2.956 ( 0.000 -2.431 5.374) 5.898 2.970 ( 0.000 6.465 0.217) 6.468 3.012 ( 0.000 1.019 1.208) 1.580 3.023 ( 0.000 -1.962 -1.533) 2.490 3.086 ( 0.000 -1.977 -0.140) 1.982 3.100 ( 0.000 -1.334 0.383) 1.388 3.161 ( 0.000 0.215 -1.051) 1.073 3.208 ( 0.000 -4.380 -4.119) 6.012 3.257 ( 0.000 2.485 1.224) 2.771 3.286 ( 0.000 0.383 2.025) 2.061 3.295 ( 0.000 -1.351 -1.751) 2.212 3.312 ( 0.000 1.204 -0.385) 1.264 3.466 ( 0.000 5.011 1.733) 5.302 3.500 ( 0.000 4.070 -1.117) 4.220 3.521 ( 0.000 4.430 4.776) 6.514 3.548 ( 0.000 3.622 -0.026) 3.623 3.565 ( 0.000 3.379 0.825) 3.478 3.639 ( 0.000 2.376 -4.041) 4.688 3.809 ( 0.000 -0.860 1.117) 1.409 3.818 ( 0.000 -2.470 -0.118) 2.473 3.851 ( 0.000 -2.619 2.439) 3.579 3.875 ( 0.000 -2.165 0.472) 2.216 4.990 ( 0.000 1.156 1.146) 1.627 5.020 ( 0.000 1.129 -1.432) 1.823 5.023 ( 0.000 -1.395 0.831) 1.623 5.043 ( 0.000 -0.871 -0.840) 1.210 5.192 ( 0.000 -3.673 1.524) 3.977 5.214 ( 0.000 -6.478 0.722) 6.518 5.221 ( 0.000 -2.926 -0.832) 3.042 5.228 ( 0.000 -6.870 -0.221) 6.874 5.410 ( 0.000 -15.090 1.221) 15.139 5.434 ( 0.000 -13.188 -0.652) 13.204 5.594 ( 0.000 -12.602 -0.176) 12.603 5.599 ( 0.000 -11.878 0.116) 11.878 5.619 ( 0.000 -5.058 -0.613) 5.095 5.628 ( 0.000 -8.207 -1.124) 8.283 5.886 ( 0.000 -1.609 7.116) 7.295 6.023 ( 0.000 -10.093 -2.189) 10.328 6.231 ( 0.000 3.684 -3.843) 5.324 6.233 ( 0.000 -0.812 -1.079) 1.350 6.415 ( 0.000 3.633 -1.163) 3.814 6.428 ( 0.000 2.435 -2.962) 3.834 6.561 ( 0.000 7.134 0.238) 7.138 6.620 ( 0.000 5.784 -5.467) 7.959 6.892 ( 0.000 -2.251 6.002) 6.410 6.927 ( 0.000 -0.282 2.710) 2.724 ======================= Grid point 86 (35/42) ======================= q-point: ( 0.25 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 1.166 9.604 1.750) 9.832 1.420 ( -0.670 10.455 -1.668) 10.608 1.500 ( -0.071 5.796 0.942) 5.873 1.520 ( 3.159 4.837 1.622) 6.000 1.595 ( 2.340 7.150 3.697) 8.383 1.609 ( -4.904 7.012 -2.002) 8.788 1.662 ( -1.565 7.513 -2.153) 7.970 1.709 ( -4.395 4.666 -1.471) 6.576 1.771 ( -2.526 5.868 1.396) 6.540 1.781 ( 1.192 2.885 1.841) 3.623 1.811 ( -3.775 6.335 -1.066) 7.451 1.862 ( -0.860 2.346 2.580) 3.592 1.875 ( 2.090 0.300 -5.104) 5.523 1.906 ( 0.836 5.521 1.850) 5.882 1.922 ( 0.514 5.078 0.384) 5.119 1.939 ( -3.698 4.300 1.531) 5.875 1.966 ( -2.865 3.189 -0.375) 4.303 2.030 ( -2.192 4.649 -2.433) 5.687 2.082 ( 1.102 4.826 2.574) 5.579 2.121 ( -0.363 0.480 0.098) 0.610 2.164 ( 2.030 1.004 -0.505) 2.321 2.204 ( -0.946 -1.096 1.506) 2.089 2.248 ( 0.659 -6.539 -3.277) 7.343 2.295 ( -2.601 -0.982 -4.377) 5.185 2.328 ( 3.722 -3.623 1.397) 5.379 2.372 ( 3.819 -4.599 -1.815) 6.247 2.461 ( 0.934 0.771 1.658) 2.053 2.528 ( 0.077 -1.394 -2.290) 2.682 2.546 ( -2.956 -1.630 2.080) 3.965 2.586 ( -3.627 -1.714 -1.977) 4.472 2.704 ( -3.063 -4.111 5.669) 7.643 2.718 ( 1.456 6.514 2.687) 7.195 2.727 ( 3.657 5.116 4.870) 7.954 2.815 ( 4.383 0.502 -0.658) 4.461 2.846 ( 2.443 6.685 -1.021) 7.191 2.864 ( 1.110 5.495 -1.818) 5.894 2.886 ( 0.398 4.028 -4.200) 5.833 2.915 ( -1.447 2.930 -0.485) 3.304 2.961 ( -0.054 3.241 0.746) 3.326 2.976 ( 0.275 2.106 0.075) 2.125 2.985 ( 2.356 1.744 -0.076) 2.933 3.030 ( -2.109 -0.258 -3.227) 3.864 3.084 ( -0.672 1.955 0.632) 2.161 3.114 ( -1.392 0.899 -0.716) 1.805 3.193 ( 2.329 -2.064 -1.778) 3.584 3.198 ( 0.172 -2.175 -2.344) 3.202 3.238 ( -1.830 1.875 2.862) 3.880 3.271 ( 0.053 -0.106 0.691) 0.702 3.298 ( 1.158 -0.326 -1.124) 1.646 3.327 ( -0.235 -0.466 -2.838) 2.885 3.418 ( -2.115 0.980 1.755) 2.918 3.448 ( -3.127 2.485 -1.231) 4.180 3.541 ( 1.149 5.234 5.216) 7.478 3.574 ( 0.655 4.114 2.053) 4.645 3.618 ( 3.426 2.705 -0.960) 4.469 3.649 ( 0.932 2.865 -3.594) 4.689 3.801 ( -0.821 -1.794 1.471) 2.461 3.806 ( -0.463 -1.359 0.687) 1.592 3.863 ( 0.797 -3.238 1.339) 3.593 3.877 ( 0.123 -2.518 0.453) 2.561 5.025 ( 3.111 0.355 0.886) 3.254 5.047 ( 2.322 -0.483 -0.452) 2.414 5.052 ( 2.540 -0.564 -0.018) 2.602 5.069 ( 2.134 -0.945 -0.809) 2.470 5.194 ( 0.267 -4.321 1.133) 4.475 5.213 ( -0.638 -3.996 -0.428) 4.069 5.222 ( 0.627 -6.335 0.620) 6.396 5.230 ( 0.105 -5.747 -0.029) 5.748 5.411 ( 0.242 -14.798 1.450) 14.871 5.442 ( 0.931 -13.216 -1.082) 13.293 5.521 ( -4.573 -11.892 1.493) 12.828 5.556 ( -3.600 -11.295 -1.683) 11.974 5.661 ( 2.979 -5.223 0.047) 6.013 5.684 ( 4.109 -7.549 -1.466) 8.719 5.848 ( -3.835 -2.372 5.562) 7.160 5.952 ( -6.801 -8.589 -2.068) 11.149 6.207 ( -0.940 1.049 0.145) 1.416 6.240 ( 0.222 2.994 -2.931) 4.196 6.341 ( -3.594 2.681 -0.891) 4.572 6.410 ( -3.212 0.586 -5.561) 6.449 6.637 ( 5.202 5.940 0.414) 7.907 6.669 ( 4.270 5.468 -2.579) 7.402 6.891 ( -0.288 -0.563 4.772) 4.813 6.917 ( -1.026 -0.048 2.468) 2.673 ======================= Grid point 87 (36/42) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( -2.844 8.168 -0.731) 8.679 1.415 ( 2.844 8.168 -0.731) 8.679 1.475 ( -3.748 7.350 0.471) 8.264 1.475 ( 3.748 7.350 0.471) 8.264 1.618 ( -2.327 4.226 1.383) 5.019 1.618 ( 2.327 4.226 1.383) 5.019 1.693 ( -3.928 4.999 2.270) 6.750 1.693 ( 3.928 4.999 2.270) 6.750 1.711 ( -4.112 9.341 -2.518) 10.512 1.711 ( 4.112 9.341 -2.518) 10.512 1.827 ( -2.520 3.582 2.923) 5.266 1.827 ( 2.520 3.582 2.923) 5.266 1.881 ( -0.851 0.870 3.068) 3.300 1.881 ( 0.851 0.870 3.068) 3.300 1.933 ( -2.340 6.912 -2.281) 7.645 1.933 ( 2.340 6.912 -2.281) 7.645 1.985 ( -2.551 4.226 -1.555) 5.176 1.985 ( 2.551 4.226 -1.555) 5.176 2.098 ( -1.100 1.033 -1.330) 2.012 2.098 ( 1.100 1.033 -1.330) 2.012 2.206 ( -2.716 -0.800 -1.855) 3.385 2.206 ( 2.716 -0.800 -1.855) 3.385 2.227 ( -3.072 -1.227 -3.368) 4.721 2.227 ( 3.072 -1.227 -3.368) 4.721 2.426 ( -2.381 -5.069 1.929) 5.923 2.426 ( 2.381 -5.069 1.929) 5.923 2.489 ( -1.555 -0.046 1.340) 2.053 2.489 ( 1.555 -0.046 1.340) 2.053 2.527 ( -2.508 -0.489 -0.235) 2.566 2.527 ( 2.508 -0.489 -0.235) 2.566 2.697 ( -2.192 -5.132 1.875) 5.887 2.697 ( 2.192 -5.132 1.875) 5.887 2.803 ( -3.237 8.474 2.474) 9.402 2.803 ( 3.237 8.474 2.474) 9.402 2.869 ( -1.156 5.061 0.823) 5.256 2.869 ( 1.156 5.061 0.823) 5.256 2.934 ( -1.804 1.460 -3.222) 3.971 2.934 ( 1.804 1.460 -3.222) 3.971 2.966 ( -1.394 2.032 -0.372) 2.492 2.966 ( 1.394 2.032 -0.372) 2.492 3.019 ( -3.507 4.980 0.771) 6.140 3.019 ( 3.507 4.980 0.771) 6.140 3.054 ( -3.614 4.572 -2.479) 6.333 3.054 ( 3.614 4.572 -2.479) 6.333 3.206 ( -1.349 -2.457 1.479) 3.169 3.206 ( 1.349 -2.457 1.479) 3.169 3.257 ( -2.694 0.102 -2.892) 3.954 3.257 ( 2.694 0.102 -2.892) 3.954 3.317 ( -0.487 -0.071 -1.209) 1.306 3.317 ( 0.487 -0.071 -1.209) 1.306 3.408 ( -1.043 -0.989 0.326) 1.474 3.408 ( 1.043 -0.989 0.326) 1.474 3.565 ( -1.212 4.561 4.023) 6.201 3.565 ( 1.212 4.561 4.023) 6.201 3.657 ( -0.583 3.006 -2.502) 3.954 3.657 ( 0.583 3.006 -2.502) 3.954 3.797 ( -0.388 -1.784 1.633) 2.450 3.797 ( 0.388 -1.784 1.633) 2.450 3.875 ( -0.401 -3.164 0.524) 3.232 3.875 ( 0.401 -3.164 0.524) 3.232 5.070 ( -0.723 -1.220 0.527) 1.513 5.070 ( 0.723 -1.220 0.527) 1.513 5.090 ( -0.646 -0.362 -0.844) 1.123 5.090 ( 0.646 -0.362 -0.844) 1.123 5.201 ( -0.487 -4.701 0.477) 4.750 5.201 ( 0.487 -4.701 0.477) 4.750 5.231 ( -0.182 -5.914 0.216) 5.921 5.231 ( 0.182 -5.914 0.216) 5.921 5.435 ( -2.575 -13.567 1.529) 13.893 5.435 ( 2.575 -13.567 1.529) 13.893 5.489 ( -2.798 -12.318 -1.235) 12.692 5.489 ( 2.798 -12.318 -1.235) 12.692 5.728 ( -3.103 -2.765 0.288) 4.167 5.728 ( 3.103 -2.765 0.288) 4.167 5.818 ( -5.249 -7.415 -0.196) 9.087 5.818 ( 5.249 -7.415 -0.196) 9.087 6.218 ( -1.867 2.670 1.261) 3.494 6.218 ( 1.867 2.670 1.261) 3.494 6.340 ( -2.999 0.324 -5.163) 5.979 6.340 ( 2.999 0.324 -5.163) 5.979 6.708 ( -1.272 4.782 -0.288) 4.956 6.708 ( 1.272 4.782 -0.288) 4.956 6.893 ( -1.031 0.776 2.903) 3.177 6.893 ( 1.031 0.776 2.903) 3.177 ======================= Grid point 90 (37/42) ======================= q-point: ( 0.00 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 0.000 2.011 3.145) 3.733 1.532 ( 0.000 2.884 0.727) 2.974 1.564 ( 0.000 4.180 3.691) 5.576 1.625 ( 0.000 7.347 3.783) 8.264 1.653 ( 0.000 -3.728 -5.970) 7.039 1.723 ( 0.000 4.706 -1.331) 4.890 1.816 ( 0.000 4.077 -1.647) 4.397 1.829 ( 0.000 2.285 -1.442) 2.702 1.856 ( 0.000 2.514 -0.211) 2.523 1.886 ( 0.000 7.123 -1.069) 7.202 1.926 ( 0.000 3.830 -1.199) 4.014 1.943 ( 0.000 1.747 -0.406) 1.794 1.946 ( 0.000 5.043 1.108) 5.163 1.960 ( 0.000 0.399 -2.756) 2.785 1.996 ( 0.000 -0.091 -1.151) 1.154 2.002 ( 0.000 -2.024 -1.639) 2.605 2.064 ( 0.000 7.609 2.344) 7.962 2.091 ( 0.000 -2.016 4.671) 5.088 2.113 ( 0.000 -1.991 -2.001) 2.822 2.164 ( 0.000 5.583 0.000) 5.583 2.190 ( 0.000 3.844 0.145) 3.846 2.213 ( 0.000 2.757 -0.425) 2.790 2.264 ( 0.000 4.813 2.346) 5.354 2.284 ( 0.000 7.247 -0.808) 7.292 2.333 ( 0.000 6.793 1.336) 6.923 2.355 ( 0.000 3.432 -0.728) 3.508 2.436 ( 0.000 -1.667 2.288) 2.831 2.490 ( 0.000 -4.379 -1.030) 4.498 2.562 ( 0.000 0.728 1.014) 1.248 2.583 ( 0.000 -2.294 -3.633) 4.297 2.640 ( 0.000 -6.199 1.223) 6.318 2.689 ( 0.000 -7.000 -3.069) 7.643 2.732 ( 0.000 -0.239 0.468) 0.525 2.736 ( 0.000 -2.320 0.061) 2.321 2.787 ( 0.000 -6.625 -1.259) 6.744 2.797 ( 0.000 -4.359 -1.403) 4.579 2.859 ( 0.000 -5.714 5.330) 7.814 2.932 ( 0.000 -4.325 4.622) 6.330 2.967 ( 0.000 -6.711 -2.143) 7.045 3.038 ( 0.000 2.117 -0.254) 2.132 3.080 ( 0.000 3.052 0.716) 3.135 3.101 ( 0.000 4.062 -0.721) 4.125 3.108 ( 0.000 8.210 -2.322) 8.532 3.125 ( 0.000 1.659 0.129) 1.664 3.137 ( 0.000 3.909 3.154) 5.023 3.189 ( 0.000 1.199 0.101) 1.203 3.243 ( 0.000 -1.195 -1.601) 1.998 3.247 ( 0.000 -1.227 0.242) 1.250 3.327 ( 0.000 -0.407 0.213) 0.459 3.343 ( 0.000 5.937 -4.662) 7.549 3.546 ( 0.000 1.954 -0.304) 1.977 3.549 ( 0.000 1.091 -1.013) 1.489 3.604 ( 0.000 3.242 3.364) 4.672 3.642 ( 0.000 2.376 -0.409) 2.411 3.642 ( 0.000 2.029 1.467) 2.504 3.668 ( 0.000 2.784 -1.207) 3.035 3.740 ( 0.000 -3.457 1.117) 3.633 3.773 ( 0.000 -3.573 -1.515) 3.881 3.796 ( 0.000 -1.940 2.027) 2.806 3.832 ( 0.000 -2.381 -1.059) 2.606 5.009 ( 0.000 0.050 0.158) 0.165 5.012 ( 0.000 0.617 1.619) 1.732 5.018 ( 0.000 -1.332 -0.609) 1.465 5.051 ( 0.000 1.828 -1.405) 2.306 5.087 ( 0.000 -5.150 0.024) 5.150 5.090 ( 0.000 -4.863 -0.103) 4.864 5.114 ( 0.000 -2.975 2.166) 3.680 5.156 ( 0.000 -4.903 -1.090) 5.022 5.189 ( 0.000 -5.527 2.239) 5.964 5.245 ( 0.000 -6.907 -2.164) 7.238 5.356 ( 0.000 -9.435 0.905) 9.479 5.371 ( 0.000 -10.017 -0.285) 10.021 5.530 ( 0.000 -3.193 -1.268) 3.436 5.535 ( 0.000 -3.281 -1.562) 3.634 5.830 ( 0.000 -2.645 3.537) 4.417 5.873 ( 0.000 -5.318 0.094) 5.319 6.280 ( 0.000 3.817 0.451) 3.843 6.316 ( 0.000 3.833 -3.192) 4.988 6.442 ( 0.000 -0.747 -0.864) 1.143 6.447 ( 0.000 0.017 -1.038) 1.039 6.688 ( 0.000 5.624 -0.138) 5.626 6.713 ( 0.000 3.654 -2.710) 4.549 6.844 ( 0.000 -2.443 4.632) 5.237 6.891 ( 0.000 -3.171 0.540) 3.217 ======================= Grid point 91 (38/42) ======================= q-point: ( 0.25 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 1.133 3.141 3.168) 4.603 1.534 ( 0.188 5.609 2.645) 6.204 1.582 ( 1.394 2.984 1.420) 3.586 1.614 ( 0.027 2.002 -2.894) 3.519 1.664 ( -0.944 3.675 0.529) 3.831 1.727 ( 2.021 4.052 -0.223) 4.534 1.763 ( -6.657 2.882 2.080) 7.546 1.816 ( -1.747 1.629 -0.278) 2.405 1.827 ( 0.530 4.061 -3.116) 5.146 1.846 ( -2.641 0.282 -1.020) 2.846 1.888 ( -3.521 2.001 -1.103) 4.197 1.910 ( -3.963 -2.874 -0.616) 4.934 1.932 ( 0.223 6.620 -1.285) 6.748 1.940 ( -1.291 0.915 -2.088) 2.619 1.993 ( 2.346 5.898 1.351) 6.490 2.037 ( 3.236 2.109 -0.651) 3.917 2.055 ( -1.786 7.130 3.117) 7.984 2.092 ( -0.580 -0.377 -0.187) 0.716 2.112 ( -1.313 0.997 -1.119) 1.992 2.151 ( -0.298 -1.555 -3.771) 4.090 2.204 ( -0.040 2.286 0.202) 2.296 2.251 ( 3.143 4.040 0.760) 5.175 2.260 ( -2.706 5.667 -1.868) 6.552 2.279 ( 1.820 4.468 1.057) 4.939 2.328 ( -1.613 4.365 1.627) 4.929 2.373 ( -0.018 2.443 -0.675) 2.535 2.461 ( 1.580 -2.616 1.956) 3.629 2.476 ( 0.559 -3.103 1.693) 3.579 2.540 ( -0.890 0.704 0.358) 1.190 2.582 ( 1.261 0.917 -1.924) 2.477 2.630 ( 0.446 0.753 2.309) 2.469 2.660 ( -3.472 -1.271 1.024) 3.837 2.742 ( 1.705 -7.376 -0.988) 7.635 2.762 ( 2.569 -4.052 -1.815) 5.129 2.835 ( 2.150 -4.937 2.608) 5.983 2.878 ( 2.388 -4.820 0.880) 5.450 2.886 ( 4.406 -3.060 -0.309) 5.373 2.930 ( 0.765 -1.803 2.913) 3.511 2.958 ( -0.042 -6.574 -2.982) 7.219 3.020 ( -2.387 -2.740 -3.422) 4.991 3.078 ( -0.104 2.440 -0.027) 2.443 3.094 ( -0.112 1.333 1.030) 1.689 3.109 ( 0.098 7.110 -1.364) 7.241 3.130 ( 0.050 0.502 -0.472) 0.691 3.163 ( 2.412 6.331 2.956) 7.392 3.185 ( -0.186 -0.409 0.770) 0.891 3.248 ( 0.152 -1.382 -0.506) 1.480 3.250 ( 0.391 0.327 1.035) 1.154 3.315 ( -0.490 0.498 0.707) 0.993 3.365 ( 1.834 6.197 -4.766) 8.031 3.483 ( -4.185 5.207 0.816) 6.730 3.524 ( -2.949 3.256 -2.520) 5.064 3.615 ( 0.687 1.934 1.706) 2.669 3.627 ( -0.275 0.207 0.323) 0.472 3.685 ( 2.238 2.256 0.461) 3.211 3.689 ( 1.369 1.540 0.032) 2.061 3.736 ( -0.070 -3.145 1.868) 3.659 3.778 ( 0.410 -2.540 -1.514) 2.986 3.786 ( -0.807 -3.234 1.784) 3.780 3.824 ( -0.845 -2.840 -1.262) 3.221 5.025 ( 1.243 -0.687 0.726) 1.595 5.029 ( 1.455 -0.391 -0.022) 1.507 5.046 ( 2.325 -0.841 -0.066) 2.473 5.062 ( 1.051 0.304 -0.672) 1.284 5.088 ( 0.253 -4.960 0.266) 4.974 5.093 ( 0.479 -4.917 0.060) 4.940 5.120 ( 0.443 -2.701 1.334) 3.045 5.153 ( -0.393 -4.071 -1.109) 4.237 5.187 ( 0.038 -6.306 2.580) 6.814 5.245 ( -0.217 -7.616 -2.284) 7.954 5.313 ( -3.081 -8.019 1.387) 8.702 5.348 ( -2.502 -9.000 -1.622) 9.481 5.573 ( 4.408 -3.141 -0.423) 5.429 5.583 ( 4.556 -3.425 -1.211) 5.827 5.788 ( -4.390 -2.608 2.639) 5.747 5.822 ( -5.223 -4.615 -0.189) 6.972 6.264 ( -0.592 3.646 1.188) 3.880 6.309 ( -0.467 3.045 -2.630) 4.051 6.379 ( -4.336 0.726 0.025) 4.396 6.413 ( -3.635 -0.579 -2.164) 4.270 6.735 ( 3.684 4.254 0.078) 5.628 6.754 ( 3.211 3.351 -1.850) 4.996 6.863 ( 1.405 -1.940 3.059) 3.885 6.891 ( -0.137 -2.502 0.849) 2.646 ======================= Grid point 92 (39/42) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( -1.297 4.447 2.210) 5.133 1.539 ( 1.297 4.447 2.210) 5.133 1.599 ( -1.982 3.928 -1.678) 4.709 1.599 ( 1.982 3.928 -1.678) 4.709 1.671 ( -1.673 4.582 2.553) 5.506 1.671 ( 1.673 4.582 2.553) 5.506 1.790 ( -5.350 0.639 3.027) 6.180 1.790 ( 5.350 0.639 3.027) 6.180 1.808 ( -0.571 2.583 -2.223) 3.455 1.808 ( 0.571 2.583 -2.223) 3.455 1.858 ( -0.318 -0.561 -0.097) 0.652 1.858 ( 0.318 -0.561 -0.097) 0.652 1.958 ( -0.774 4.787 -2.085) 5.278 1.958 ( 0.774 4.787 -2.085) 5.278 1.998 ( -3.569 1.821 -3.164) 5.106 1.998 ( 3.569 1.821 -3.164) 5.106 2.083 ( -3.170 3.070 -0.003) 4.413 2.083 ( 3.170 3.070 -0.003) 4.413 2.123 ( -3.098 2.538 -2.349) 4.643 2.123 ( 3.098 2.538 -2.349) 4.643 2.223 ( -1.757 2.495 -0.560) 3.102 2.223 ( 1.757 2.495 -0.560) 3.102 2.274 ( -0.221 3.526 -0.275) 3.544 2.274 ( 0.221 3.526 -0.275) 3.544 2.334 ( -2.065 -0.401 3.497) 4.081 2.334 ( 2.065 -0.401 3.497) 4.081 2.491 ( -1.365 -2.863 0.967) 3.316 2.491 ( 1.365 -2.863 0.967) 3.316 2.575 ( -2.613 2.242 2.698) 4.374 2.575 ( 2.613 2.242 2.698) 4.374 2.623 ( -1.360 4.617 -0.454) 4.834 2.623 ( 1.360 4.617 -0.454) 4.834 2.784 ( -1.335 -7.983 -2.474) 8.464 2.784 ( 1.335 -7.983 -2.474) 8.464 2.861 ( -1.579 -2.043 3.926) 4.699 2.861 ( 1.579 -2.043 3.926) 4.699 2.950 ( -1.413 -3.230 -2.057) 4.082 2.950 ( 1.413 -3.230 -2.057) 4.082 2.975 ( -2.286 -3.328 -1.869) 4.449 2.975 ( 2.286 -3.328 -1.869) 4.449 3.086 ( -0.623 0.103 0.719) 0.957 3.086 ( 0.623 0.103 0.719) 0.957 3.118 ( -0.865 3.386 -1.441) 3.780 3.118 ( 0.865 3.386 -1.441) 3.780 3.195 ( -0.607 -2.201 0.762) 2.407 3.195 ( 0.607 -2.201 0.762) 2.407 3.243 ( -0.887 2.208 1.128) 2.633 3.243 ( 0.887 2.208 1.128) 2.633 3.352 ( -3.647 4.661 1.364) 6.073 3.352 ( 3.647 4.661 1.364) 6.073 3.463 ( -2.708 5.899 -3.718) 7.481 3.463 ( 2.708 5.899 -3.718) 7.481 3.623 ( -0.208 0.552 0.713) 0.926 3.623 ( 0.208 0.552 0.713) 0.926 3.704 ( -0.136 1.024 0.550) 1.170 3.704 ( 0.136 1.024 0.550) 1.170 3.755 ( -1.772 -2.014 2.120) 3.420 3.755 ( 1.772 -2.014 2.120) 3.420 3.802 ( -1.345 -3.769 -1.591) 4.307 3.802 ( 1.345 -3.769 -1.591) 4.307 5.042 ( -0.202 -1.078 0.198) 1.115 5.042 ( 0.202 -1.078 0.198) 1.115 5.072 ( -0.241 -2.199 -0.280) 2.230 5.072 ( 0.241 -2.199 -0.280) 2.230 5.102 ( -0.594 -4.215 0.978) 4.368 5.102 ( 0.594 -4.215 0.978) 4.368 5.135 ( -1.392 -2.046 -0.636) 2.555 5.135 ( 1.392 -2.046 -0.636) 2.555 5.211 ( -2.696 -8.347 1.381) 8.879 5.211 ( 2.696 -8.347 1.381) 8.879 5.299 ( -1.838 -7.297 -1.591) 7.691 5.299 ( 1.838 -7.297 -1.591) 7.691 5.676 ( -4.423 -2.157 0.428) 4.939 5.676 ( 4.423 -2.157 0.428) 4.939 5.701 ( -5.186 -4.097 -0.215) 6.612 5.701 ( 5.186 -4.097 -0.215) 6.612 6.283 ( -2.335 3.164 1.331) 4.152 6.283 ( 2.335 3.164 1.331) 4.152 6.350 ( -2.030 -0.029 -2.506) 3.225 6.350 ( 2.030 -0.029 -2.506) 3.225 6.785 ( -0.727 3.171 -0.615) 3.311 6.785 ( 0.727 3.171 -0.615) 3.311 6.882 ( -0.720 -1.635 1.505) 2.336 6.882 ( 0.720 -1.635 1.505) 2.336 ======================= Grid point 95 (40/42) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( 0.000 -1.919 0.808) 2.082 1.555 ( 0.000 1.919 0.808) 2.082 1.584 ( 0.000 -0.983 -1.734) 1.993 1.584 ( 0.000 0.983 -1.734) 1.993 1.755 ( 0.000 -2.721 0.415) 2.752 1.755 ( 0.000 2.721 0.415) 2.752 1.830 ( 0.000 -2.267 2.594) 3.444 1.830 ( 0.000 2.267 2.594) 3.444 1.905 ( 0.000 -4.761 -2.362) 5.314 1.905 ( 0.000 4.761 -2.362) 5.314 1.927 ( 0.000 -2.534 2.051) 3.260 1.927 ( 0.000 2.534 2.051) 3.260 1.991 ( 0.000 -1.094 -2.851) 3.054 1.991 ( 0.000 1.094 -2.851) 3.054 2.036 ( 0.000 -0.076 2.529) 2.530 2.036 ( 0.000 0.076 2.529) 2.530 2.108 ( 0.000 -4.344 -1.750) 4.684 2.108 ( 0.000 4.344 -1.750) 4.684 2.162 ( 0.000 -5.415 -5.528) 7.738 2.162 ( 0.000 5.415 -5.528) 7.738 2.281 ( 0.000 -0.868 3.987) 4.080 2.281 ( 0.000 0.868 3.987) 4.080 2.356 ( 0.000 -1.483 7.503) 7.648 2.356 ( 0.000 1.483 7.503) 7.648 2.375 ( 0.000 -3.157 -1.724) 3.597 2.375 ( 0.000 3.157 -1.724) 3.597 2.462 ( 0.000 -5.412 -1.200) 5.543 2.462 ( 0.000 5.412 -1.200) 5.543 2.525 ( 0.000 -0.777 -4.043) 4.117 2.525 ( 0.000 0.777 -4.043) 4.117 2.606 ( 0.000 -2.658 0.190) 2.665 2.606 ( 0.000 2.658 0.190) 2.665 2.709 ( 0.000 -2.533 -0.449) 2.572 2.709 ( 0.000 2.533 -0.449) 2.572 2.727 ( 0.000 -0.481 2.455) 2.502 2.727 ( 0.000 0.481 2.455) 2.502 2.825 ( 0.000 -3.614 -1.006) 3.751 2.825 ( 0.000 3.614 -1.006) 3.751 2.938 ( 0.000 -4.129 -0.913) 4.229 2.938 ( 0.000 4.129 -0.913) 4.229 3.106 ( 0.000 -0.137 2.319) 2.323 3.106 ( 0.000 0.137 2.319) 2.323 3.140 ( 0.000 -3.028 1.430) 3.348 3.140 ( 0.000 3.028 1.430) 3.349 3.242 ( 0.000 -0.593 -2.510) 2.579 3.242 ( 0.000 0.593 -2.510) 2.579 3.266 ( 0.000 -2.644 -0.222) 2.654 3.266 ( 0.000 2.644 -0.222) 2.654 3.399 ( 0.000 -8.579 1.320) 8.680 3.399 ( 0.000 8.579 1.320) 8.680 3.516 ( 0.000 -2.790 -0.974) 2.955 3.516 ( 0.000 2.790 -0.974) 2.955 3.643 ( 0.000 -0.670 0.338) 0.751 3.643 ( 0.000 0.670 0.338) 0.751 3.665 ( 0.000 -3.290 -1.183) 3.496 3.665 ( 0.000 3.290 -1.183) 3.496 3.756 ( 0.000 -1.970 0.651) 2.075 3.756 ( 0.000 1.970 0.651) 2.075 3.777 ( 0.000 -2.992 -0.510) 3.035 3.777 ( 0.000 2.992 -0.510) 3.035 4.995 ( 0.000 -0.004 1.084) 1.084 4.995 ( 0.000 0.004 1.084) 1.084 5.022 ( 0.000 -1.304 -0.680) 1.470 5.022 ( 0.000 1.304 -0.680) 1.470 5.080 ( 0.000 -2.007 0.987) 2.237 5.080 ( 0.000 2.007 0.987) 2.237 5.099 ( 0.000 -1.003 0.073) 1.005 5.099 ( 0.000 1.003 0.073) 1.005 5.152 ( 0.000 -1.227 -1.505) 1.942 5.152 ( 0.000 1.227 -1.505) 1.942 5.256 ( 0.000 -0.229 0.912) 0.941 5.256 ( 0.000 0.229 0.912) 0.941 5.500 ( 0.000 -0.140 -1.682) 1.688 5.500 ( 0.000 0.140 -1.682) 1.688 5.812 ( 0.000 -1.012 1.736) 2.009 5.812 ( 0.000 1.012 1.736) 2.009 6.344 ( 0.000 -1.732 -0.972) 1.986 6.344 ( 0.000 1.732 -0.972) 1.986 6.433 ( 0.000 -0.728 -0.325) 0.797 6.433 ( 0.000 0.728 -0.325) 0.797 6.759 ( 0.000 -0.084 0.398) 0.407 6.759 ( 0.000 0.084 0.398) 0.407 6.824 ( 0.000 -2.200 0.253) 2.215 6.824 ( 0.000 2.200 0.253) 2.215 ======================= Grid point 97 (41/42) ======================= q-point: ( 0.25 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( 1.539 -2.682 1.489) 3.432 1.573 ( 1.539 2.682 1.489) 3.432 1.611 ( 1.675 -1.500 -0.971) 2.450 1.611 ( 1.675 1.500 -0.971) 2.450 1.739 ( 0.131 -2.850 0.400) 2.881 1.739 ( 0.131 2.850 0.400) 2.881 1.817 ( -4.042 -1.267 0.395) 4.254 1.817 ( -4.042 1.267 0.395) 4.254 1.852 ( -1.294 -1.660 1.373) 2.513 1.852 ( -1.294 1.660 1.373) 2.513 1.896 ( -3.560 -1.621 -2.601) 4.697 1.896 ( -3.560 1.621 -2.601) 4.697 1.951 ( -2.021 -3.749 -3.813) 5.716 1.951 ( -2.021 3.749 -3.813) 5.716 2.057 ( 1.293 -1.331 -0.028) 1.856 2.057 ( 1.293 1.331 -0.028) 1.856 2.109 ( 1.610 -2.569 1.185) 3.255 2.109 ( 1.610 2.569 1.185) 3.255 2.175 ( -2.044 -1.215 -1.296) 2.708 2.175 ( -2.044 1.215 -1.296) 2.708 2.257 ( -1.804 -3.134 4.036) 5.419 2.257 ( -1.804 3.134 4.036) 5.419 2.339 ( -0.679 -3.326 3.630) 4.970 2.339 ( -0.679 3.326 3.630) 4.970 2.352 ( -0.091 -6.143 -0.128) 6.145 2.352 ( -0.091 6.143 -0.128) 6.145 2.480 ( -1.565 -6.895 -2.842) 7.620 2.480 ( -1.565 6.895 -2.842) 7.620 2.571 ( 3.959 -3.767 -1.823) 5.761 2.571 ( 3.959 3.767 -1.823) 5.761 2.621 ( 2.926 -1.955 0.549) 3.561 2.621 ( 2.926 1.955 0.549) 3.561 2.743 ( 3.135 -5.540 1.445) 6.527 2.743 ( 3.135 5.540 1.445) 6.527 2.788 ( 4.141 -2.812 0.128) 5.007 2.788 ( 4.141 2.812 0.128) 5.007 2.825 ( 0.017 -5.115 -1.181) 5.250 2.825 ( 0.017 5.115 -1.181) 5.250 2.920 ( -1.348 -3.533 -0.985) 3.907 2.920 ( -1.348 3.533 -0.985) 3.907 3.095 ( -0.813 -1.438 2.148) 2.710 3.095 ( -0.813 1.438 2.148) 2.710 3.126 ( -1.564 -2.642 1.003) 3.230 3.126 ( -1.564 2.642 1.003) 3.230 3.235 ( -0.430 -0.897 -1.675) 1.948 3.235 ( -0.430 0.897 -1.675) 1.948 3.256 ( -0.970 -2.423 -0.311) 2.629 3.256 ( -0.970 2.423 -0.311) 2.629 3.430 ( 2.829 -7.513 1.146) 8.109 3.430 ( 2.829 7.513 1.146) 8.109 3.516 ( -0.418 -2.210 -0.500) 2.304 3.516 ( -0.418 2.210 -0.500) 2.304 3.640 ( -0.077 -2.794 0.015) 2.795 3.640 ( -0.077 2.794 0.015) 2.795 3.663 ( -0.350 -3.018 -1.257) 3.288 3.663 ( -0.350 3.018 -1.257) 3.288 3.754 ( -0.142 -1.418 0.468) 1.500 3.754 ( -0.142 1.418 0.468) 1.500 3.770 ( -0.631 -2.408 -0.383) 2.519 3.770 ( -0.631 2.408 -0.383) 2.519 5.013 ( 1.651 -0.808 0.856) 2.027 5.013 ( 1.651 0.808 0.856) 2.027 5.031 ( 0.795 -0.914 -0.489) 1.306 5.031 ( 0.795 0.914 -0.489) 1.306 5.076 ( -0.434 -1.951 0.967) 2.220 5.076 ( -0.434 1.951 0.967) 2.220 5.091 ( -0.802 -2.363 0.263) 2.509 5.091 ( -0.802 2.363 0.263) 2.509 5.161 ( 0.971 -0.953 -1.416) 1.964 5.161 ( 0.971 0.953 -1.416) 1.964 5.234 ( -2.065 -1.177 0.204) 2.386 5.234 ( -2.065 1.177 0.204) 2.386 5.546 ( 4.584 -0.321 -0.983) 4.699 5.546 ( 4.584 0.321 -0.983) 4.699 5.769 ( -4.465 -0.855 1.251) 4.715 5.769 ( -4.465 0.855 1.251) 4.715 6.324 ( -1.107 -1.897 -0.568) 2.268 6.324 ( -1.107 1.897 -0.568) 2.268 6.392 ( -3.537 -1.259 -0.109) 3.756 6.392 ( -3.537 1.259 -0.109) 3.756 6.796 ( 2.969 -0.615 0.193) 3.038 6.796 ( 2.969 0.615 0.193) 3.038 6.839 ( 0.992 -1.336 0.141) 1.670 6.839 ( 0.992 1.336 0.141) 1.670 ======================= Grid point 99 (42/42) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( -1.540 -2.301 1.720) 3.259 1.605 ( 1.259 -2.258 1.720) 3.105 1.605 ( -1.259 2.258 1.720) 3.105 1.605 ( 1.540 2.301 1.720) 3.259 1.768 ( -1.092 -2.887 -0.387) 3.111 1.768 ( 0.950 -2.874 -0.387) 3.052 1.768 ( -0.950 2.874 -0.387) 3.052 1.768 ( 1.092 2.887 -0.387) 3.111 1.835 ( -2.233 -1.017 -2.979) 3.859 1.835 ( -1.381 -0.515 -2.979) 3.323 1.835 ( 1.381 0.515 -2.979) 3.323 1.835 ( 2.233 1.017 -2.979) 3.859 1.999 ( -5.834 -1.538 -0.860) 6.094 1.999 ( -5.706 1.413 -0.860) 5.941 1.999 ( 5.706 -1.413 -0.860) 5.941 1.999 ( 5.834 1.538 -0.860) 6.094 2.134 ( -1.096 -1.484 0.334) 1.875 2.134 ( 1.096 -1.484 0.334) 1.875 2.134 ( -1.096 1.484 0.334) 1.875 2.134 ( 1.096 1.484 0.334) 1.875 2.289 ( -3.109 -7.004 5.854) 9.644 2.289 ( 2.746 -6.966 5.854) 9.505 2.289 ( -2.746 6.966 5.854) 9.505 2.289 ( 3.109 7.004 5.854) 9.644 2.406 ( -4.396 -6.280 -3.370) 8.374 2.406 ( 4.353 -6.272 -3.370) 8.346 2.406 ( -4.353 6.272 -3.370) 8.346 2.406 ( 4.396 6.280 -3.370) 8.374 2.643 ( -1.479 -3.916 -0.040) 4.186 2.643 ( 0.695 -3.861 -0.040) 3.923 2.643 ( -0.695 3.861 -0.040) 3.923 2.643 ( 1.479 3.916 -0.040) 4.186 2.790 ( -1.400 -8.604 0.206) 8.719 2.790 ( 1.374 -8.603 0.206) 8.714 2.790 ( -1.374 8.603 0.206) 8.714 2.790 ( 1.400 8.604 0.206) 8.719 2.882 ( -3.211 -3.495 -1.060) 4.863 2.882 ( 3.098 -3.470 -1.060) 4.771 2.882 ( -3.098 3.470 -1.060) 4.771 2.882 ( 3.211 3.495 -1.060) 4.863 3.094 ( -1.004 -2.828 1.359) 3.294 3.094 ( 0.907 -2.820 1.359) 3.259 3.094 ( -0.907 2.820 1.359) 3.259 3.094 ( 1.004 2.828 1.359) 3.294 3.237 ( -0.413 -3.634 -0.645) 3.714 3.237 ( 0.309 -3.631 -0.645) 3.701 3.237 ( -0.309 3.631 -0.645) 3.701 3.237 ( 0.413 3.634 -0.645) 3.714 3.486 ( -2.227 -5.832 0.548) 6.267 3.486 ( 1.704 -5.788 0.548) 6.058 3.486 ( -1.704 5.788 0.548) 6.058 3.486 ( 2.227 5.832 0.548) 6.267 3.649 ( -0.638 -4.652 -0.855) 4.773 3.649 ( 0.532 -4.649 -0.855) 4.757 3.649 ( -0.532 4.649 -0.855) 4.757 3.649 ( 0.638 4.652 -0.855) 4.773 3.757 ( -0.568 -1.296 -0.028) 1.415 3.757 ( 0.568 -1.296 -0.028) 1.415 3.757 ( -0.568 1.296 -0.028) 1.415 3.757 ( 0.568 1.296 -0.028) 1.415 5.040 ( -0.484 -0.584 0.008) 0.758 5.040 ( 0.327 -0.556 0.008) 0.645 5.040 ( -0.327 0.556 0.008) 0.645 5.040 ( 0.484 0.584 0.008) 0.758 5.073 ( -0.586 -2.395 0.870) 2.615 5.073 ( 0.551 -2.393 0.870) 2.605 5.073 ( -0.551 2.393 0.870) 2.605 5.073 ( 0.586 2.395 0.870) 2.615 5.191 ( -1.149 -3.706 -0.874) 3.977 5.191 ( 0.063 -3.661 -0.874) 3.764 5.191 ( -0.063 3.661 -0.874) 3.765 5.191 ( 1.150 3.706 -0.874) 3.977 5.657 ( -6.623 -0.495 0.178) 6.644 5.657 ( -6.618 0.479 0.178) 6.638 5.657 ( 6.618 -0.479 0.178) 6.638 5.657 ( 6.623 0.495 0.178) 6.644 6.332 ( -2.024 -1.770 -0.067) 2.689 6.332 ( 1.158 -1.563 -0.067) 1.946 6.332 ( -1.158 1.563 -0.067) 1.946 6.332 ( 2.024 1.770 -0.067) 2.689 6.840 ( -0.438 -2.466 0.054) 2.506 6.840 ( -0.111 -2.457 0.054) 2.460 6.840 ( 0.111 2.457 0.054) 2.460 6.840 ( 0.438 2.466 0.054) 2.506 =================== 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 3/12096 10.0 290.503 381.130 264.091 0.000 0.000 0.000 3/12096 20.0 49.561 90.995 54.724 0.000 0.000 0.000 3/12096 30.0 19.972 39.971 21.555 0.000 0.000 0.000 3/12096 40.0 11.956 24.808 12.479 0.000 0.000 0.000 3/12096 50.0 8.460 17.893 8.614 0.000 0.000 0.000 3/12096 60.0 6.531 13.980 6.532 0.000 0.000 0.000 3/12096 70.0 5.319 11.485 5.250 0.000 0.000 0.000 3/12096 80.0 4.491 9.763 4.390 0.000 0.000 0.000 3/12096 90.0 3.891 8.505 3.775 0.000 0.000 0.000 3/12096 100.0 3.437 7.546 3.315 0.000 0.000 0.000 3/12096 110.0 3.081 6.789 2.958 0.000 0.000 0.000 3/12096 120.0 2.793 6.175 2.672 0.000 0.000 0.000 3/12096 130.0 2.557 5.668 2.439 0.000 0.000 0.000 3/12096 140.0 2.359 5.240 2.244 0.000 0.000 0.000 3/12096 150.0 2.190 4.874 2.079 0.000 0.000 0.000 3/12096 160.0 2.044 4.558 1.938 0.000 0.000 0.000 3/12096 170.0 1.917 4.281 1.815 0.000 0.000 0.000 3/12096 180.0 1.806 4.037 1.707 0.000 0.000 0.000 3/12096 190.0 1.707 3.819 1.612 0.000 0.000 0.000 3/12096 200.0 1.618 3.625 1.527 0.000 0.000 0.000 3/12096 210.0 1.539 3.449 1.450 0.000 0.000 0.000 3/12096 220.0 1.467 3.290 1.382 0.000 0.000 0.000 3/12096 230.0 1.401 3.146 1.319 0.000 0.000 0.000 3/12096 240.0 1.341 3.013 1.262 0.000 0.000 0.000 3/12096 250.0 1.287 2.892 1.210 0.000 0.000 0.000 3/12096 260.0 1.236 2.780 1.162 0.000 0.000 0.000 3/12096 270.0 1.190 2.676 1.118 0.000 0.000 0.000 3/12096 280.0 1.146 2.580 1.077 0.000 0.000 0.000 3/12096 290.0 1.106 2.491 1.039 0.000 0.000 0.000 3/12096 300.0 1.069 2.408 1.004 0.000 0.000 0.000 3/12096 310.0 1.034 2.330 0.971 0.000 0.000 0.000 3/12096 320.0 1.002 2.257 0.940 0.000 0.000 0.000 3/12096 330.0 0.971 2.189 0.911 0.000 0.000 0.000 3/12096 340.0 0.942 2.124 0.884 0.000 0.000 0.000 3/12096 350.0 0.915 2.064 0.858 0.000 0.000 0.000 3/12096 360.0 0.889 2.006 0.834 0.000 0.000 0.000 3/12096 370.0 0.865 1.952 0.811 0.000 0.000 0.000 3/12096 380.0 0.842 1.901 0.790 0.000 0.000 0.000 3/12096 390.0 0.821 1.852 0.769 0.000 0.000 0.000 3/12096 400.0 0.800 1.806 0.750 0.000 0.000 0.000 3/12096 410.0 0.780 1.762 0.731 0.000 0.000 0.000 3/12096 420.0 0.762 1.720 0.714 0.000 0.000 0.000 3/12096 430.0 0.744 1.680 0.697 0.000 0.000 0.000 3/12096 440.0 0.727 1.642 0.681 0.000 0.000 0.000 3/12096 450.0 0.711 1.606 0.666 0.000 0.000 0.000 3/12096 460.0 0.695 1.571 0.651 0.000 0.000 0.000 3/12096 470.0 0.681 1.538 0.637 0.000 0.000 0.000 3/12096 480.0 0.666 1.506 0.624 0.000 0.000 0.000 3/12096 490.0 0.653 1.475 0.611 0.000 0.000 0.000 3/12096 500.0 0.640 1.446 0.599 0.000 0.000 0.000 3/12096 510.0 0.627 1.418 0.587 0.000 0.000 0.000 3/12096 520.0 0.615 1.390 0.576 0.000 0.000 0.000 3/12096 530.0 0.603 1.364 0.565 0.000 0.000 0.000 3/12096 540.0 0.592 1.339 0.554 0.000 0.000 0.000 3/12096 550.0 0.582 1.315 0.544 0.000 0.000 0.000 3/12096 560.0 0.571 1.291 0.534 0.000 0.000 0.000 3/12096 570.0 0.561 1.269 0.525 0.000 0.000 0.000 3/12096 580.0 0.551 1.247 0.516 0.000 0.000 0.000 3/12096 590.0 0.542 1.226 0.507 0.000 0.000 0.000 3/12096 600.0 0.533 1.206 0.499 0.000 0.000 0.000 3/12096 610.0 0.524 1.186 0.491 0.000 0.000 0.000 3/12096 620.0 0.516 1.167 0.483 0.000 0.000 0.000 3/12096 630.0 0.508 1.148 0.475 0.000 0.000 0.000 3/12096 640.0 0.500 1.131 0.468 0.000 0.000 0.000 3/12096 650.0 0.492 1.113 0.460 0.000 0.000 0.000 3/12096 660.0 0.485 1.096 0.453 0.000 0.000 0.000 3/12096 670.0 0.477 1.080 0.447 0.000 0.000 0.000 3/12096 680.0 0.470 1.064 0.440 0.000 0.000 0.000 3/12096 690.0 0.464 1.049 0.434 0.000 0.000 0.000 3/12096 700.0 0.457 1.034 0.427 0.000 0.000 0.000 3/12096 710.0 0.451 1.019 0.421 0.000 0.000 0.000 3/12096 720.0 0.444 1.005 0.416 0.000 0.000 0.000 3/12096 730.0 0.438 0.992 0.410 0.000 0.000 0.000 3/12096 740.0 0.432 0.978 0.404 0.000 0.000 0.000 3/12096 750.0 0.427 0.965 0.399 0.000 0.000 0.000 3/12096 760.0 0.421 0.953 0.394 0.000 0.000 0.000 3/12096 770.0 0.415 0.940 0.389 0.000 0.000 0.000 3/12096 780.0 0.410 0.928 0.384 0.000 0.000 0.000 3/12096 790.0 0.405 0.917 0.379 0.000 0.000 0.000 3/12096 800.0 0.400 0.905 0.374 0.000 0.000 0.000 3/12096 810.0 0.395 0.894 0.369 0.000 0.000 0.000 3/12096 820.0 0.390 0.883 0.365 0.000 0.000 0.000 3/12096 830.0 0.386 0.873 0.360 0.000 0.000 0.000 3/12096 840.0 0.381 0.862 0.356 0.000 0.000 0.000 3/12096 850.0 0.376 0.852 0.352 0.000 0.000 0.000 3/12096 860.0 0.372 0.842 0.348 0.000 0.000 0.000 3/12096 870.0 0.368 0.833 0.344 0.000 0.000 0.000 3/12096 880.0 0.364 0.823 0.340 0.000 0.000 0.000 3/12096 890.0 0.360 0.814 0.336 0.000 0.000 0.000 3/12096 900.0 0.356 0.805 0.332 0.000 0.000 0.000 3/12096 910.0 0.352 0.796 0.329 0.000 0.000 0.000 3/12096 920.0 0.348 0.788 0.325 0.000 0.000 0.000 3/12096 930.0 0.344 0.779 0.322 0.000 0.000 0.000 3/12096 940.0 0.340 0.771 0.318 0.000 0.000 0.000 3/12096 950.0 0.337 0.763 0.315 0.000 0.000 0.000 3/12096 960.0 0.333 0.755 0.312 0.000 0.000 0.000 3/12096 970.0 0.330 0.747 0.308 0.000 0.000 0.000 3/12096 980.0 0.327 0.739 0.305 0.000 0.000 0.000 3/12096 990.0 0.323 0.732 0.302 0.000 0.000 0.000 3/12096 1000.0 0.320 0.725 0.299 0.000 0.000 0.000 3/12096 Thermal conductivity related properties were written into "kappa-m4123.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:30:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|