----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 20:22:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 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 14.007235059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.609329100000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.224071349999999 Atomic positions (fractional): *1 Ba 0.41691729662133 0.25000000000000 0.10928791564939 137.327 *2 Ba 0.13384537392966 0.25000000000000 0.00194355640321 137.327 *3 Ba 0.21881849486520 0.25000000000000 0.30280928905263 137.327 4 Ba 0.28118150513480 0.75000000000000 0.80280928905263 137.327 5 Ba 0.36615462607034 0.75000000000000 0.50194355640321 137.327 6 Ba 0.91691729662133 0.25000000000000 0.39071208435061 137.327 7 Ba 0.78118150513480 0.75000000000000 0.69719071094737 137.327 8 Ba 0.86615462607034 0.75000000000000 0.99805644359679 137.327 9 Ba 0.71881849486520 0.25000000000000 0.19719071094737 137.327 10 Ba 0.08308270337867 0.75000000000000 0.60928791564939 137.327 11 Ba 0.58308270337867 0.75000000000000 0.89071208435061 137.327 12 Ba 0.63384537392966 0.25000000000000 0.49805644359679 137.327 *13 In 0.55239658780933 0.75000000000000 0.29836163247675 114.818 14 In 0.05239658780933 0.75000000000000 0.20163836752325 114.818 15 In 0.44760341219067 0.25000000000000 0.70163836752325 114.818 16 In 0.94760341219067 0.25000000000000 0.79836163247675 114.818 *17 As 0.23287951648301 0.75000000000000 0.12984810957989 74.922 18 As 0.73287951648300 0.75000000000000 0.37015189042011 74.922 *19 As 0.58229639185038 0.75000000000000 0.11390698857101 74.922 20 As 0.26712048351700 0.25000000000000 0.62984810957989 74.922 21 As 0.76712048351700 0.25000000000000 0.87015189042011 74.922 22 As 0.08229639185038 0.75000000000000 0.38609301142899 74.922 23 As 0.91770360814962 0.25000000000000 0.61390698857101 74.922 24 As 0.41770360814962 0.25000000000000 0.88609301142899 74.922 *25 As 0.04490919465462 0.75000000000000 0.85302265877664 74.922 26 As 0.45509080534538 0.25000000000000 0.35302265877664 74.922 27 As 0.95509080534538 0.25000000000000 0.14697734122336 74.922 28 As 0.54490919465462 0.75000000000000 0.64697734122336 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.007235059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.609329100000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.224071349999999 Atomic positions (fractional): *1 Ba 0.41691729662133 0.25000000000000 0.10928791564939 137.327 > 1 *2 Ba 0.13384537392966 0.25000000000000 0.00194355640321 137.327 > 2 *3 Ba 0.21881849486520 0.25000000000000 0.30280928905263 137.327 > 3 4 Ba 0.28118150513480 0.75000000000000 0.80280928905263 137.327 > 4 5 Ba 0.36615462607034 0.75000000000000 0.50194355640321 137.327 > 5 6 Ba 0.91691729662133 0.25000000000000 0.39071208435061 137.327 > 6 7 Ba 0.78118150513480 0.75000000000000 0.69719071094737 137.327 > 7 8 Ba 0.86615462607034 0.75000000000000 0.99805644359679 137.327 > 8 9 Ba 0.71881849486520 0.25000000000000 0.19719071094737 137.327 > 9 10 Ba 0.08308270337867 0.75000000000000 0.60928791564939 137.327 > 10 11 Ba 0.58308270337867 0.75000000000000 0.89071208435061 137.327 > 11 12 Ba 0.63384537392966 0.25000000000000 0.49805644359679 137.327 > 12 *13 In 0.55239658780933 0.75000000000000 0.29836163247675 114.818 > 13 14 In 0.05239658780933 0.75000000000000 0.20163836752325 114.818 > 14 15 In 0.44760341219067 0.25000000000000 0.70163836752325 114.818 > 15 16 In 0.94760341219067 0.25000000000000 0.79836163247675 114.818 > 16 *17 As 0.23287951648301 0.75000000000000 0.12984810957989 74.922 > 17 18 As 0.73287951648300 0.75000000000000 0.37015189042011 74.922 > 18 *19 As 0.58229639185038 0.75000000000000 0.11390698857101 74.922 > 19 20 As 0.26712048351700 0.25000000000000 0.62984810957989 74.922 > 20 21 As 0.76712048351700 0.25000000000000 0.87015189042011 74.922 > 21 22 As 0.08229639185038 0.75000000000000 0.38609301142899 74.922 > 22 23 As 0.91770360814962 0.25000000000000 0.61390698857101 74.922 > 23 24 As 0.41770360814962 0.25000000000000 0.88609301142899 74.922 > 24 *25 As 0.04490919465462 0.75000000000000 0.85302265877664 74.922 > 25 26 As 0.45509080534538 0.25000000000000 0.35302265877664 74.922 > 26 27 As 0.95509080534538 0.25000000000000 0.14697734122336 74.922 > 27 28 As 0.54490919465462 0.75000000000000 0.64697734122336 74.922 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.007235059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 18.437316400000004 0.000000000000000 c 0.000000000000000 0.000000000000000 14.224071349999999 Atomic positions (fractional): *1 Ba 0.41691729662133 0.06250000000000 0.10928791564939 137.327 > 1 2 Ba 0.41691729662133 0.31250000000000 0.10928791564939 137.327 > 1 3 Ba 0.41691729662133 0.56250000000000 0.10928791564939 137.327 > 1 4 Ba 0.41691729662133 0.81250000000000 0.10928791564939 137.327 > 1 *5 Ba 0.13384537392966 0.06250000000000 0.00194355640321 137.327 > 2 6 Ba 0.13384537392966 0.31250000000000 0.00194355640321 137.327 > 2 7 Ba 0.13384537392966 0.56250000000000 0.00194355640321 137.327 > 2 8 Ba 0.13384537392966 0.81250000000000 0.00194355640321 137.327 > 2 *9 Ba 0.21881849486520 0.06250000000000 0.30280928905263 137.327 > 3 10 Ba 0.21881849486520 0.31250000000000 0.30280928905263 137.327 > 3 11 Ba 0.21881849486520 0.56250000000000 0.30280928905263 137.327 > 3 12 Ba 0.21881849486520 0.81250000000000 0.30280928905263 137.327 > 3 13 Ba 0.28118150513480 0.18750000000000 0.80280928905263 137.327 > 4 14 Ba 0.28118150513480 0.43750000000000 0.80280928905263 137.327 > 4 15 Ba 0.28118150513480 0.68750000000000 0.80280928905263 137.327 > 4 16 Ba 0.28118150513480 0.93750000000000 0.80280928905263 137.327 > 4 17 Ba 0.36615462607034 0.18750000000000 0.50194355640321 137.327 > 5 18 Ba 0.36615462607034 0.43750000000000 0.50194355640321 137.327 > 5 19 Ba 0.36615462607034 0.68750000000000 0.50194355640321 137.327 > 5 20 Ba 0.36615462607034 0.93750000000000 0.50194355640321 137.327 > 5 21 Ba 0.91691729662133 0.06250000000000 0.39071208435061 137.327 > 6 22 Ba 0.91691729662133 0.31250000000000 0.39071208435061 137.327 > 6 23 Ba 0.91691729662133 0.56250000000000 0.39071208435061 137.327 > 6 24 Ba 0.91691729662133 0.81250000000000 0.39071208435061 137.327 > 6 25 Ba 0.78118150513480 0.18750000000000 0.69719071094737 137.327 > 7 26 Ba 0.78118150513480 0.43750000000000 0.69719071094737 137.327 > 7 27 Ba 0.78118150513480 0.68750000000000 0.69719071094737 137.327 > 7 28 Ba 0.78118150513480 0.93750000000000 0.69719071094737 137.327 > 7 29 Ba 0.86615462607034 0.18750000000000 0.99805644359679 137.327 > 8 30 Ba 0.86615462607034 0.43750000000000 0.99805644359679 137.327 > 8 31 Ba 0.86615462607034 0.68750000000000 0.99805644359679 137.327 > 8 32 Ba 0.86615462607034 0.93750000000000 0.99805644359679 137.327 > 8 33 Ba 0.71881849486520 0.06250000000000 0.19719071094737 137.327 > 9 34 Ba 0.71881849486520 0.31250000000000 0.19719071094737 137.327 > 9 35 Ba 0.71881849486520 0.56250000000000 0.19719071094737 137.327 > 9 36 Ba 0.71881849486520 0.81250000000000 0.19719071094737 137.327 > 9 37 Ba 0.08308270337867 0.18750000000000 0.60928791564939 137.327 > 10 38 Ba 0.08308270337867 0.43750000000000 0.60928791564939 137.327 > 10 39 Ba 0.08308270337867 0.68750000000000 0.60928791564939 137.327 > 10 40 Ba 0.08308270337867 0.93750000000000 0.60928791564939 137.327 > 10 41 Ba 0.58308270337867 0.18750000000000 0.89071208435061 137.327 > 11 42 Ba 0.58308270337867 0.43750000000000 0.89071208435061 137.327 > 11 43 Ba 0.58308270337867 0.68750000000000 0.89071208435061 137.327 > 11 44 Ba 0.58308270337867 0.93750000000000 0.89071208435061 137.327 > 11 45 Ba 0.63384537392966 0.06250000000000 0.49805644359679 137.327 > 12 46 Ba 0.63384537392966 0.31250000000000 0.49805644359679 137.327 > 12 47 Ba 0.63384537392966 0.56250000000000 0.49805644359679 137.327 > 12 48 Ba 0.63384537392966 0.81250000000000 0.49805644359679 137.327 > 12 *49 In 0.55239658780933 0.18750000000000 0.29836163247675 114.818 > 13 50 In 0.55239658780933 0.43750000000000 0.29836163247675 114.818 > 13 51 In 0.55239658780933 0.68750000000000 0.29836163247675 114.818 > 13 52 In 0.55239658780933 0.93750000000000 0.29836163247675 114.818 > 13 53 In 0.05239658780933 0.18750000000000 0.20163836752325 114.818 > 14 54 In 0.05239658780933 0.43750000000000 0.20163836752325 114.818 > 14 55 In 0.05239658780933 0.68750000000000 0.20163836752325 114.818 > 14 56 In 0.05239658780933 0.93750000000000 0.20163836752325 114.818 > 14 57 In 0.44760341219067 0.06250000000000 0.70163836752325 114.818 > 15 58 In 0.44760341219067 0.31250000000000 0.70163836752325 114.818 > 15 59 In 0.44760341219067 0.56250000000000 0.70163836752325 114.818 > 15 60 In 0.44760341219067 0.81250000000000 0.70163836752325 114.818 > 15 61 In 0.94760341219067 0.06250000000000 0.79836163247675 114.818 > 16 62 In 0.94760341219067 0.31250000000000 0.79836163247675 114.818 > 16 63 In 0.94760341219067 0.56250000000000 0.79836163247675 114.818 > 16 64 In 0.94760341219067 0.81250000000000 0.79836163247675 114.818 > 16 *65 As 0.23287951648301 0.18750000000000 0.12984810957989 74.922 > 17 66 As 0.23287951648301 0.43750000000000 0.12984810957989 74.922 > 17 67 As 0.23287951648301 0.68750000000000 0.12984810957989 74.922 > 17 68 As 0.23287951648301 0.93750000000000 0.12984810957989 74.922 > 17 69 As 0.73287951648300 0.18750000000000 0.37015189042011 74.922 > 18 70 As 0.73287951648300 0.43750000000000 0.37015189042011 74.922 > 18 71 As 0.73287951648300 0.68750000000000 0.37015189042011 74.922 > 18 72 As 0.73287951648300 0.93750000000000 0.37015189042011 74.922 > 18 *73 As 0.58229639185038 0.18750000000000 0.11390698857101 74.922 > 19 74 As 0.58229639185038 0.43750000000000 0.11390698857101 74.922 > 19 75 As 0.58229639185038 0.68750000000000 0.11390698857101 74.922 > 19 76 As 0.58229639185038 0.93750000000000 0.11390698857101 74.922 > 19 77 As 0.26712048351700 0.06250000000000 0.62984810957989 74.922 > 20 78 As 0.26712048351700 0.31250000000000 0.62984810957989 74.922 > 20 79 As 0.26712048351700 0.56250000000000 0.62984810957989 74.922 > 20 80 As 0.26712048351700 0.81250000000000 0.62984810957989 74.922 > 20 81 As 0.76712048351700 0.06250000000000 0.87015189042011 74.922 > 21 82 As 0.76712048351700 0.31250000000000 0.87015189042011 74.922 > 21 83 As 0.76712048351700 0.56250000000000 0.87015189042011 74.922 > 21 84 As 0.76712048351700 0.81250000000000 0.87015189042011 74.922 > 21 85 As 0.08229639185038 0.18750000000000 0.38609301142899 74.922 > 22 86 As 0.08229639185038 0.43750000000000 0.38609301142899 74.922 > 22 87 As 0.08229639185038 0.68750000000000 0.38609301142899 74.922 > 22 88 As 0.08229639185038 0.93750000000000 0.38609301142899 74.922 > 22 89 As 0.91770360814962 0.06250000000000 0.61390698857101 74.922 > 23 90 As 0.91770360814962 0.31250000000000 0.61390698857101 74.922 > 23 91 As 0.91770360814962 0.56250000000000 0.61390698857101 74.922 > 23 92 As 0.91770360814962 0.81250000000000 0.61390698857101 74.922 > 23 93 As 0.41770360814962 0.06250000000000 0.88609301142899 74.922 > 24 94 As 0.41770360814962 0.31250000000000 0.88609301142899 74.922 > 24 95 As 0.41770360814962 0.56250000000000 0.88609301142899 74.922 > 24 96 As 0.41770360814962 0.81250000000000 0.88609301142899 74.922 > 24 *97 As 0.04490919465462 0.18750000000000 0.85302265877664 74.922 > 25 98 As 0.04490919465462 0.43750000000000 0.85302265877664 74.922 > 25 99 As 0.04490919465462 0.68750000000000 0.85302265877664 74.922 > 25 100 As 0.04490919465462 0.93750000000000 0.85302265877664 74.922 > 25 101 As 0.45509080534538 0.06250000000000 0.35302265877664 74.922 > 26 102 As 0.45509080534538 0.31250000000000 0.35302265877664 74.922 > 26 103 As 0.45509080534538 0.56250000000000 0.35302265877664 74.922 > 26 104 As 0.45509080534538 0.81250000000000 0.35302265877664 74.922 > 26 105 As 0.95509080534538 0.06250000000000 0.14697734122336 74.922 > 27 106 As 0.95509080534538 0.31250000000000 0.14697734122336 74.922 > 27 107 As 0.95509080534538 0.56250000000000 0.14697734122336 74.922 > 27 108 As 0.95509080534538 0.81250000000000 0.14697734122336 74.922 > 27 109 As 0.54490919465462 0.18750000000000 0.64697734122336 74.922 > 28 110 As 0.54490919465462 0.43750000000000 0.64697734122336 74.922 > 28 111 As 0.54490919465462 0.68750000000000 0.64697734122336 74.922 > 28 112 As 0.54490919465462 0.93750000000000 0.64697734122336 74.922 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.1472238 0.0000000 0.0000000 0.0000000 32.3785839 0.0000000 0.0000000 0.0000000 21.1008826 -------------------------- Born effective charges -------------------------- 1 Ba 3.5226897 0.0000000 0.3960258 0.0000000 2.3641428 0.0000000 0.8449624 0.0000000 2.6255501 2 Ba 2.0329536 0.0000000 0.4754513 0.0000000 2.8960910 0.0000000 -0.1121064 0.0000000 2.8108009 3 Ba 2.4009231 0.0000000 0.1798940 0.0000000 2.5680968 0.0000000 -0.6782888 0.0000000 2.1288857 4 Ba 2.4009231 0.0000000 -0.1798940 0.0000000 2.5680968 0.0000000 0.6782888 0.0000000 2.1288857 5 Ba 2.0329536 0.0000000 -0.4754513 0.0000000 2.8960910 0.0000000 0.1121064 0.0000000 2.8108009 6 Ba 3.5226897 0.0000000 -0.3960258 0.0000000 2.3641428 0.0000000 -0.8449624 0.0000000 2.6255501 7 Ba 2.4009231 0.0000000 0.1798940 0.0000000 2.5680968 0.0000000 -0.6782888 0.0000000 2.1288857 8 Ba 2.0329536 0.0000000 0.4754513 0.0000000 2.8960910 0.0000000 -0.1121064 0.0000000 2.8108009 9 Ba 2.4009231 0.0000000 -0.1798940 0.0000000 2.5680968 0.0000000 0.6782888 0.0000000 2.1288857 10 Ba 3.5226897 0.0000000 -0.3960258 0.0000000 2.3641428 0.0000000 -0.8449624 0.0000000 2.6255501 11 Ba 3.5226897 0.0000000 0.3960258 0.0000000 2.3641428 0.0000000 0.8449624 0.0000000 2.6255501 12 Ba 2.0329536 0.0000000 -0.4754513 0.0000000 2.8960910 0.0000000 0.1121064 0.0000000 2.8108009 13 In 0.9562141 0.0000000 0.0998562 0.0000000 3.9242271 0.0000000 0.6605011 0.0000000 1.1903814 14 In 0.9562141 0.0000000 -0.0998562 0.0000000 3.9242271 0.0000000 -0.6605011 0.0000000 1.1903814 15 In 0.9562141 0.0000000 0.0998562 0.0000000 3.9242271 0.0000000 0.6605011 0.0000000 1.1903814 16 In 0.9562141 0.0000000 -0.0998562 0.0000000 3.9242271 0.0000000 -0.6605011 0.0000000 1.1903814 17 As -3.1741069 0.0000000 0.0052230 0.0000000 -3.2253781 0.0000000 0.0846164 0.0000000 -3.2489426 18 As -3.1741069 0.0000000 -0.0052230 0.0000000 -3.2253781 0.0000000 -0.0846164 0.0000000 -3.2489426 19 As -2.8436979 0.0000000 -0.0950669 0.0000000 -1.9510260 0.0000000 -0.4897278 0.0000000 -3.5949521 20 As -3.1741069 0.0000000 -0.0052230 0.0000000 -3.2253781 0.0000000 -0.0846164 0.0000000 -3.2489426 21 As -3.1741069 0.0000000 0.0052230 0.0000000 -3.2253781 0.0000000 0.0846164 0.0000000 -3.2489426 22 As -2.8436979 0.0000000 0.0950669 0.0000000 -1.9510260 0.0000000 0.4897278 0.0000000 -3.5949521 23 As -2.8436979 0.0000000 0.0950669 0.0000000 -1.9510260 0.0000000 0.4897278 0.0000000 -3.5949521 24 As -2.8436979 0.0000000 -0.0950669 0.0000000 -1.9510260 0.0000000 -0.4897278 0.0000000 -3.5949521 25 As -2.8949758 0.0000000 -0.1468248 0.0000000 -6.5761536 0.0000000 0.6836187 0.0000000 -1.9117234 26 As -2.8949758 0.0000000 0.1468248 0.0000000 -6.5761536 0.0000000 -0.6836187 0.0000000 -1.9117234 27 As -2.8949758 0.0000000 -0.1468248 0.0000000 -6.5761536 0.0000000 0.6836187 0.0000000 -1.9117234 28 As -2.8949758 0.0000000 0.1468248 0.0000000 -6.5761536 0.0000000 -0.6836187 0.0000000 -1.9117234 ---------------------------------------------------------------------------- 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: 3.077 Solver_block: 200 / 480 - Time: 3.097 Solver_block: 300 / 480 - Time: 3.089 Solver_block: 400 / 480 - Time: 3.090 Solver_block: 480 / 480 - Time: 2.506 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.911 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 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 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 20:22:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:22:40]------------------------- 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 14.007235059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.609329100000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.224071349999999 Atomic positions (fractional): 1 Ba 0.41691729662133 0.25000000000000 0.10928791564939 137.327 2 Ba 0.13384537392966 0.25000000000000 0.00194355640321 137.327 3 Ba 0.21881849486520 0.25000000000000 0.30280928905263 137.327 4 Ba 0.28118150513480 0.75000000000000 0.80280928905263 137.327 5 Ba 0.36615462607034 0.75000000000000 0.50194355640321 137.327 6 Ba 0.91691729662133 0.25000000000000 0.39071208435061 137.327 7 Ba 0.78118150513480 0.75000000000000 0.69719071094737 137.327 8 Ba 0.86615462607034 0.75000000000000 0.99805644359679 137.327 9 Ba 0.71881849486520 0.25000000000000 0.19719071094737 137.327 10 Ba 0.08308270337867 0.75000000000000 0.60928791564939 137.327 11 Ba 0.58308270337867 0.75000000000000 0.89071208435061 137.327 12 Ba 0.63384537392966 0.25000000000000 0.49805644359679 137.327 13 In 0.55239658780933 0.75000000000000 0.29836163247675 114.818 14 In 0.05239658780933 0.75000000000000 0.20163836752325 114.818 15 In 0.44760341219067 0.25000000000000 0.70163836752325 114.818 16 In 0.94760341219067 0.25000000000000 0.79836163247675 114.818 17 As 0.23287951648301 0.75000000000000 0.12984810957989 74.922 18 As 0.73287951648300 0.75000000000000 0.37015189042011 74.922 19 As 0.58229639185038 0.75000000000000 0.11390698857101 74.922 20 As 0.26712048351700 0.25000000000000 0.62984810957989 74.922 21 As 0.76712048351700 0.25000000000000 0.87015189042011 74.922 22 As 0.08229639185038 0.75000000000000 0.38609301142899 74.922 23 As 0.91770360814962 0.25000000000000 0.61390698857101 74.922 24 As 0.41770360814962 0.25000000000000 0.88609301142899 74.922 25 As 0.04490919465462 0.75000000000000 0.85302265877664 74.922 26 As 0.45509080534538 0.25000000000000 0.35302265877664 74.922 27 As 0.95509080534538 0.25000000000000 0.14697734122336 74.922 28 As 0.54490919465462 0.75000000000000 0.64697734122336 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.007235059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 18.437316400000004 0.000000000000000 c 0.000000000000000 0.000000000000000 14.224071349999999 Atomic positions (fractional): 1 Ba 0.41691729662133 0.06250000000000 0.10928791564939 137.327 > 1 2 Ba 0.41691729662133 0.31250000000000 0.10928791564939 137.327 > 1 3 Ba 0.41691729662133 0.56250000000000 0.10928791564939 137.327 > 1 4 Ba 0.41691729662133 0.81250000000000 0.10928791564939 137.327 > 1 5 Ba 0.13384537392966 0.06250000000000 0.00194355640321 137.327 > 5 6 Ba 0.13384537392966 0.31250000000000 0.00194355640321 137.327 > 5 7 Ba 0.13384537392966 0.56250000000000 0.00194355640321 137.327 > 5 8 Ba 0.13384537392966 0.81250000000000 0.00194355640321 137.327 > 5 9 Ba 0.21881849486520 0.06250000000000 0.30280928905263 137.327 > 9 10 Ba 0.21881849486520 0.31250000000000 0.30280928905263 137.327 > 9 11 Ba 0.21881849486520 0.56250000000000 0.30280928905263 137.327 > 9 12 Ba 0.21881849486520 0.81250000000000 0.30280928905263 137.327 > 9 13 Ba 0.28118150513480 0.18750000000000 0.80280928905263 137.327 > 13 14 Ba 0.28118150513480 0.43750000000000 0.80280928905263 137.327 > 13 15 Ba 0.28118150513480 0.68750000000000 0.80280928905263 137.327 > 13 16 Ba 0.28118150513480 0.93750000000000 0.80280928905263 137.327 > 13 17 Ba 0.36615462607034 0.18750000000000 0.50194355640321 137.327 > 17 18 Ba 0.36615462607034 0.43750000000000 0.50194355640321 137.327 > 17 19 Ba 0.36615462607034 0.68750000000000 0.50194355640321 137.327 > 17 20 Ba 0.36615462607034 0.93750000000000 0.50194355640321 137.327 > 17 21 Ba 0.91691729662133 0.06250000000000 0.39071208435061 137.327 > 21 22 Ba 0.91691729662133 0.31250000000000 0.39071208435061 137.327 > 21 23 Ba 0.91691729662133 0.56250000000000 0.39071208435061 137.327 > 21 24 Ba 0.91691729662133 0.81250000000000 0.39071208435061 137.327 > 21 25 Ba 0.78118150513480 0.18750000000000 0.69719071094737 137.327 > 25 26 Ba 0.78118150513480 0.43750000000000 0.69719071094737 137.327 > 25 27 Ba 0.78118150513480 0.68750000000000 0.69719071094737 137.327 > 25 28 Ba 0.78118150513480 0.93750000000000 0.69719071094737 137.327 > 25 29 Ba 0.86615462607034 0.18750000000000 0.99805644359679 137.327 > 29 30 Ba 0.86615462607034 0.43750000000000 0.99805644359679 137.327 > 29 31 Ba 0.86615462607034 0.68750000000000 0.99805644359679 137.327 > 29 32 Ba 0.86615462607034 0.93750000000000 0.99805644359679 137.327 > 29 33 Ba 0.71881849486520 0.06250000000000 0.19719071094737 137.327 > 33 34 Ba 0.71881849486520 0.31250000000000 0.19719071094737 137.327 > 33 35 Ba 0.71881849486520 0.56250000000000 0.19719071094737 137.327 > 33 36 Ba 0.71881849486520 0.81250000000000 0.19719071094737 137.327 > 33 37 Ba 0.08308270337867 0.18750000000000 0.60928791564939 137.327 > 37 38 Ba 0.08308270337867 0.43750000000000 0.60928791564939 137.327 > 37 39 Ba 0.08308270337867 0.68750000000000 0.60928791564939 137.327 > 37 40 Ba 0.08308270337867 0.93750000000000 0.60928791564939 137.327 > 37 41 Ba 0.58308270337867 0.18750000000000 0.89071208435061 137.327 > 41 42 Ba 0.58308270337867 0.43750000000000 0.89071208435061 137.327 > 41 43 Ba 0.58308270337867 0.68750000000000 0.89071208435061 137.327 > 41 44 Ba 0.58308270337867 0.93750000000000 0.89071208435061 137.327 > 41 45 Ba 0.63384537392966 0.06250000000000 0.49805644359679 137.327 > 45 46 Ba 0.63384537392966 0.31250000000000 0.49805644359679 137.327 > 45 47 Ba 0.63384537392966 0.56250000000000 0.49805644359679 137.327 > 45 48 Ba 0.63384537392966 0.81250000000000 0.49805644359679 137.327 > 45 49 In 0.55239658780933 0.18750000000000 0.29836163247675 114.818 > 49 50 In 0.55239658780933 0.43750000000000 0.29836163247675 114.818 > 49 51 In 0.55239658780933 0.68750000000000 0.29836163247675 114.818 > 49 52 In 0.55239658780933 0.93750000000000 0.29836163247675 114.818 > 49 53 In 0.05239658780933 0.18750000000000 0.20163836752325 114.818 > 53 54 In 0.05239658780933 0.43750000000000 0.20163836752325 114.818 > 53 55 In 0.05239658780933 0.68750000000000 0.20163836752325 114.818 > 53 56 In 0.05239658780933 0.93750000000000 0.20163836752325 114.818 > 53 57 In 0.44760341219067 0.06250000000000 0.70163836752325 114.818 > 57 58 In 0.44760341219067 0.31250000000000 0.70163836752325 114.818 > 57 59 In 0.44760341219067 0.56250000000000 0.70163836752325 114.818 > 57 60 In 0.44760341219067 0.81250000000000 0.70163836752325 114.818 > 57 61 In 0.94760341219067 0.06250000000000 0.79836163247675 114.818 > 61 62 In 0.94760341219067 0.31250000000000 0.79836163247675 114.818 > 61 63 In 0.94760341219067 0.56250000000000 0.79836163247675 114.818 > 61 64 In 0.94760341219067 0.81250000000000 0.79836163247675 114.818 > 61 65 As 0.23287951648301 0.18750000000000 0.12984810957989 74.922 > 65 66 As 0.23287951648301 0.43750000000000 0.12984810957989 74.922 > 65 67 As 0.23287951648301 0.68750000000000 0.12984810957989 74.922 > 65 68 As 0.23287951648301 0.93750000000000 0.12984810957989 74.922 > 65 69 As 0.73287951648300 0.18750000000000 0.37015189042011 74.922 > 69 70 As 0.73287951648300 0.43750000000000 0.37015189042011 74.922 > 69 71 As 0.73287951648300 0.68750000000000 0.37015189042011 74.922 > 69 72 As 0.73287951648300 0.93750000000000 0.37015189042011 74.922 > 69 73 As 0.58229639185038 0.18750000000000 0.11390698857101 74.922 > 73 74 As 0.58229639185038 0.43750000000000 0.11390698857101 74.922 > 73 75 As 0.58229639185038 0.68750000000000 0.11390698857101 74.922 > 73 76 As 0.58229639185038 0.93750000000000 0.11390698857101 74.922 > 73 77 As 0.26712048351700 0.06250000000000 0.62984810957989 74.922 > 77 78 As 0.26712048351700 0.31250000000000 0.62984810957989 74.922 > 77 79 As 0.26712048351700 0.56250000000000 0.62984810957989 74.922 > 77 80 As 0.26712048351700 0.81250000000000 0.62984810957989 74.922 > 77 81 As 0.76712048351700 0.06250000000000 0.87015189042011 74.922 > 81 82 As 0.76712048351700 0.31250000000000 0.87015189042011 74.922 > 81 83 As 0.76712048351700 0.56250000000000 0.87015189042011 74.922 > 81 84 As 0.76712048351700 0.81250000000000 0.87015189042011 74.922 > 81 85 As 0.08229639185038 0.18750000000000 0.38609301142899 74.922 > 85 86 As 0.08229639185038 0.43750000000000 0.38609301142899 74.922 > 85 87 As 0.08229639185038 0.68750000000000 0.38609301142899 74.922 > 85 88 As 0.08229639185038 0.93750000000000 0.38609301142899 74.922 > 85 89 As 0.91770360814962 0.06250000000000 0.61390698857101 74.922 > 89 90 As 0.91770360814962 0.31250000000000 0.61390698857101 74.922 > 89 91 As 0.91770360814962 0.56250000000000 0.61390698857101 74.922 > 89 92 As 0.91770360814962 0.81250000000000 0.61390698857101 74.922 > 89 93 As 0.41770360814962 0.06250000000000 0.88609301142899 74.922 > 93 94 As 0.41770360814962 0.31250000000000 0.88609301142899 74.922 > 93 95 As 0.41770360814962 0.56250000000000 0.88609301142899 74.922 > 93 96 As 0.41770360814962 0.81250000000000 0.88609301142899 74.922 > 93 97 As 0.04490919465462 0.18750000000000 0.85302265877664 74.922 > 97 98 As 0.04490919465462 0.43750000000000 0.85302265877664 74.922 > 97 99 As 0.04490919465462 0.68750000000000 0.85302265877664 74.922 > 97 100 As 0.04490919465462 0.93750000000000 0.85302265877664 74.922 > 97 101 As 0.45509080534538 0.06250000000000 0.35302265877664 74.922 > 101 102 As 0.45509080534538 0.31250000000000 0.35302265877664 74.922 > 101 103 As 0.45509080534538 0.56250000000000 0.35302265877664 74.922 > 101 104 As 0.45509080534538 0.81250000000000 0.35302265877664 74.922 > 101 105 As 0.95509080534538 0.06250000000000 0.14697734122336 74.922 > 105 106 As 0.95509080534538 0.31250000000000 0.14697734122336 74.922 > 105 107 As 0.95509080534538 0.56250000000000 0.14697734122336 74.922 > 105 108 As 0.95509080534538 0.81250000000000 0.14697734122336 74.922 > 105 109 As 0.54490919465462 0.18750000000000 0.64697734122336 74.922 > 109 110 As 0.54490919465462 0.43750000000000 0.64697734122336 74.922 > 109 111 As 0.54490919465462 0.68750000000000 0.64697734122336 74.922 > 109 112 As 0.54490919465462 0.93750000000000 0.64697734122336 74.922 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.1472238 0.0000000 0.0000000 0.0000000 32.3785839 0.0000000 0.0000000 0.0000000 21.1008826 -------------------------- Born effective charges -------------------------- 1 Ba 3.5226897 0.0000000 0.3960258 0.0000000 2.3641428 0.0000000 0.8449624 0.0000000 2.6255501 2 Ba 2.0329536 0.0000000 0.4754513 0.0000000 2.8960910 0.0000000 -0.1121064 0.0000000 2.8108009 3 Ba 2.4009231 0.0000000 0.1798940 0.0000000 2.5680968 0.0000000 -0.6782888 0.0000000 2.1288857 4 Ba 2.4009231 0.0000000 -0.1798940 0.0000000 2.5680968 0.0000000 0.6782888 0.0000000 2.1288857 5 Ba 2.0329536 0.0000000 -0.4754513 0.0000000 2.8960910 0.0000000 0.1121064 0.0000000 2.8108009 6 Ba 3.5226897 0.0000000 -0.3960258 0.0000000 2.3641428 0.0000000 -0.8449624 0.0000000 2.6255501 7 Ba 2.4009231 0.0000000 0.1798940 0.0000000 2.5680968 0.0000000 -0.6782888 0.0000000 2.1288857 8 Ba 2.0329536 0.0000000 0.4754513 0.0000000 2.8960910 0.0000000 -0.1121064 0.0000000 2.8108009 9 Ba 2.4009231 0.0000000 -0.1798940 0.0000000 2.5680968 0.0000000 0.6782888 0.0000000 2.1288857 10 Ba 3.5226897 0.0000000 -0.3960258 0.0000000 2.3641428 0.0000000 -0.8449624 0.0000000 2.6255501 11 Ba 3.5226897 0.0000000 0.3960258 0.0000000 2.3641428 0.0000000 0.8449624 0.0000000 2.6255501 12 Ba 2.0329536 0.0000000 -0.4754513 0.0000000 2.8960910 0.0000000 0.1121064 0.0000000 2.8108009 13 In 0.9562141 0.0000000 0.0998562 0.0000000 3.9242271 0.0000000 0.6605011 0.0000000 1.1903814 14 In 0.9562141 0.0000000 -0.0998562 0.0000000 3.9242271 0.0000000 -0.6605011 0.0000000 1.1903814 15 In 0.9562141 0.0000000 0.0998562 0.0000000 3.9242271 0.0000000 0.6605011 0.0000000 1.1903814 16 In 0.9562141 0.0000000 -0.0998562 0.0000000 3.9242271 0.0000000 -0.6605011 0.0000000 1.1903814 17 As -3.1741069 0.0000000 0.0052230 0.0000000 -3.2253781 0.0000000 0.0846164 0.0000000 -3.2489426 18 As -3.1741069 0.0000000 -0.0052230 0.0000000 -3.2253781 0.0000000 -0.0846164 0.0000000 -3.2489426 19 As -2.8436979 0.0000000 -0.0950669 0.0000000 -1.9510260 0.0000000 -0.4897278 0.0000000 -3.5949521 20 As -3.1741069 0.0000000 -0.0052230 0.0000000 -3.2253781 0.0000000 -0.0846164 0.0000000 -3.2489426 21 As -3.1741069 0.0000000 0.0052230 0.0000000 -3.2253781 0.0000000 0.0846164 0.0000000 -3.2489426 22 As -2.8436979 0.0000000 0.0950669 0.0000000 -1.9510260 0.0000000 0.4897278 0.0000000 -3.5949521 23 As -2.8436979 0.0000000 0.0950669 0.0000000 -1.9510260 0.0000000 0.4897278 0.0000000 -3.5949521 24 As -2.8436979 0.0000000 -0.0950669 0.0000000 -1.9510260 0.0000000 -0.4897278 0.0000000 -3.5949521 25 As -2.8949758 0.0000000 -0.1468248 0.0000000 -6.5761536 0.0000000 0.6836187 0.0000000 -1.9117234 26 As -2.8949758 0.0000000 0.1468248 0.0000000 -6.5761536 0.0000000 -0.6836187 0.0000000 -1.9117234 27 As -2.8949758 0.0000000 -0.1468248 0.0000000 -6.5761536 0.0000000 0.6836187 0.0000000 -1.9117234 28 As -2.8949758 0.0000000 0.1468248 0.0000000 -6.5761536 0.0000000 -0.6836187 0.0000000 -1.9117234 ---------------------------------------------------------------------------- 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[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, 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[ 73, 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: 0.00000000 (xxy) 0.00000000 (xxy) 0.00000000 (xyx) 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 20:23:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:23:04]------------------------- 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 14.007235059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.609329100000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.224071349999999 Atomic positions (fractional): 1 Ba 0.41691729662133 0.25000000000000 0.10928791564939 137.327 2 Ba 0.13384537392966 0.25000000000000 0.00194355640321 137.327 3 Ba 0.21881849486520 0.25000000000000 0.30280928905263 137.327 4 Ba 0.28118150513480 0.75000000000000 0.80280928905263 137.327 5 Ba 0.36615462607034 0.75000000000000 0.50194355640321 137.327 6 Ba 0.91691729662133 0.25000000000000 0.39071208435061 137.327 7 Ba 0.78118150513480 0.75000000000000 0.69719071094737 137.327 8 Ba 0.86615462607034 0.75000000000000 0.99805644359679 137.327 9 Ba 0.71881849486520 0.25000000000000 0.19719071094737 137.327 10 Ba 0.08308270337867 0.75000000000000 0.60928791564939 137.327 11 Ba 0.58308270337867 0.75000000000000 0.89071208435061 137.327 12 Ba 0.63384537392966 0.25000000000000 0.49805644359679 137.327 13 In 0.55239658780933 0.75000000000000 0.29836163247675 114.818 14 In 0.05239658780933 0.75000000000000 0.20163836752325 114.818 15 In 0.44760341219067 0.25000000000000 0.70163836752325 114.818 16 In 0.94760341219067 0.25000000000000 0.79836163247675 114.818 17 As 0.23287951648301 0.75000000000000 0.12984810957989 74.922 18 As 0.73287951648300 0.75000000000000 0.37015189042011 74.922 19 As 0.58229639185038 0.75000000000000 0.11390698857101 74.922 20 As 0.26712048351700 0.25000000000000 0.62984810957989 74.922 21 As 0.76712048351700 0.25000000000000 0.87015189042011 74.922 22 As 0.08229639185038 0.75000000000000 0.38609301142899 74.922 23 As 0.91770360814962 0.25000000000000 0.61390698857101 74.922 24 As 0.41770360814962 0.25000000000000 0.88609301142899 74.922 25 As 0.04490919465462 0.75000000000000 0.85302265877664 74.922 26 As 0.45509080534538 0.25000000000000 0.35302265877664 74.922 27 As 0.95509080534538 0.25000000000000 0.14697734122336 74.922 28 As 0.54490919465462 0.75000000000000 0.64697734122336 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.007235059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 18.437316400000004 0.000000000000000 c 0.000000000000000 0.000000000000000 14.224071349999999 Atomic positions (fractional): 1 Ba 0.41691729662133 0.06250000000000 0.10928791564939 137.327 > 1 2 Ba 0.41691729662133 0.31250000000000 0.10928791564939 137.327 > 1 3 Ba 0.41691729662133 0.56250000000000 0.10928791564939 137.327 > 1 4 Ba 0.41691729662133 0.81250000000000 0.10928791564939 137.327 > 1 5 Ba 0.13384537392966 0.06250000000000 0.00194355640321 137.327 > 5 6 Ba 0.13384537392966 0.31250000000000 0.00194355640321 137.327 > 5 7 Ba 0.13384537392966 0.56250000000000 0.00194355640321 137.327 > 5 8 Ba 0.13384537392966 0.81250000000000 0.00194355640321 137.327 > 5 9 Ba 0.21881849486520 0.06250000000000 0.30280928905263 137.327 > 9 10 Ba 0.21881849486520 0.31250000000000 0.30280928905263 137.327 > 9 11 Ba 0.21881849486520 0.56250000000000 0.30280928905263 137.327 > 9 12 Ba 0.21881849486520 0.81250000000000 0.30280928905263 137.327 > 9 13 Ba 0.28118150513480 0.18750000000000 0.80280928905263 137.327 > 13 14 Ba 0.28118150513480 0.43750000000000 0.80280928905263 137.327 > 13 15 Ba 0.28118150513480 0.68750000000000 0.80280928905263 137.327 > 13 16 Ba 0.28118150513480 0.93750000000000 0.80280928905263 137.327 > 13 17 Ba 0.36615462607034 0.18750000000000 0.50194355640321 137.327 > 17 18 Ba 0.36615462607034 0.43750000000000 0.50194355640321 137.327 > 17 19 Ba 0.36615462607034 0.68750000000000 0.50194355640321 137.327 > 17 20 Ba 0.36615462607034 0.93750000000000 0.50194355640321 137.327 > 17 21 Ba 0.91691729662133 0.06250000000000 0.39071208435061 137.327 > 21 22 Ba 0.91691729662133 0.31250000000000 0.39071208435061 137.327 > 21 23 Ba 0.91691729662133 0.56250000000000 0.39071208435061 137.327 > 21 24 Ba 0.91691729662133 0.81250000000000 0.39071208435061 137.327 > 21 25 Ba 0.78118150513480 0.18750000000000 0.69719071094737 137.327 > 25 26 Ba 0.78118150513480 0.43750000000000 0.69719071094737 137.327 > 25 27 Ba 0.78118150513480 0.68750000000000 0.69719071094737 137.327 > 25 28 Ba 0.78118150513480 0.93750000000000 0.69719071094737 137.327 > 25 29 Ba 0.86615462607034 0.18750000000000 0.99805644359679 137.327 > 29 30 Ba 0.86615462607034 0.43750000000000 0.99805644359679 137.327 > 29 31 Ba 0.86615462607034 0.68750000000000 0.99805644359679 137.327 > 29 32 Ba 0.86615462607034 0.93750000000000 0.99805644359679 137.327 > 29 33 Ba 0.71881849486520 0.06250000000000 0.19719071094737 137.327 > 33 34 Ba 0.71881849486520 0.31250000000000 0.19719071094737 137.327 > 33 35 Ba 0.71881849486520 0.56250000000000 0.19719071094737 137.327 > 33 36 Ba 0.71881849486520 0.81250000000000 0.19719071094737 137.327 > 33 37 Ba 0.08308270337867 0.18750000000000 0.60928791564939 137.327 > 37 38 Ba 0.08308270337867 0.43750000000000 0.60928791564939 137.327 > 37 39 Ba 0.08308270337867 0.68750000000000 0.60928791564939 137.327 > 37 40 Ba 0.08308270337867 0.93750000000000 0.60928791564939 137.327 > 37 41 Ba 0.58308270337867 0.18750000000000 0.89071208435061 137.327 > 41 42 Ba 0.58308270337867 0.43750000000000 0.89071208435061 137.327 > 41 43 Ba 0.58308270337867 0.68750000000000 0.89071208435061 137.327 > 41 44 Ba 0.58308270337867 0.93750000000000 0.89071208435061 137.327 > 41 45 Ba 0.63384537392966 0.06250000000000 0.49805644359679 137.327 > 45 46 Ba 0.63384537392966 0.31250000000000 0.49805644359679 137.327 > 45 47 Ba 0.63384537392966 0.56250000000000 0.49805644359679 137.327 > 45 48 Ba 0.63384537392966 0.81250000000000 0.49805644359679 137.327 > 45 49 In 0.55239658780933 0.18750000000000 0.29836163247675 114.818 > 49 50 In 0.55239658780933 0.43750000000000 0.29836163247675 114.818 > 49 51 In 0.55239658780933 0.68750000000000 0.29836163247675 114.818 > 49 52 In 0.55239658780933 0.93750000000000 0.29836163247675 114.818 > 49 53 In 0.05239658780933 0.18750000000000 0.20163836752325 114.818 > 53 54 In 0.05239658780933 0.43750000000000 0.20163836752325 114.818 > 53 55 In 0.05239658780933 0.68750000000000 0.20163836752325 114.818 > 53 56 In 0.05239658780933 0.93750000000000 0.20163836752325 114.818 > 53 57 In 0.44760341219067 0.06250000000000 0.70163836752325 114.818 > 57 58 In 0.44760341219067 0.31250000000000 0.70163836752325 114.818 > 57 59 In 0.44760341219067 0.56250000000000 0.70163836752325 114.818 > 57 60 In 0.44760341219067 0.81250000000000 0.70163836752325 114.818 > 57 61 In 0.94760341219067 0.06250000000000 0.79836163247675 114.818 > 61 62 In 0.94760341219067 0.31250000000000 0.79836163247675 114.818 > 61 63 In 0.94760341219067 0.56250000000000 0.79836163247675 114.818 > 61 64 In 0.94760341219067 0.81250000000000 0.79836163247675 114.818 > 61 65 As 0.23287951648301 0.18750000000000 0.12984810957989 74.922 > 65 66 As 0.23287951648301 0.43750000000000 0.12984810957989 74.922 > 65 67 As 0.23287951648301 0.68750000000000 0.12984810957989 74.922 > 65 68 As 0.23287951648301 0.93750000000000 0.12984810957989 74.922 > 65 69 As 0.73287951648300 0.18750000000000 0.37015189042011 74.922 > 69 70 As 0.73287951648300 0.43750000000000 0.37015189042011 74.922 > 69 71 As 0.73287951648300 0.68750000000000 0.37015189042011 74.922 > 69 72 As 0.73287951648300 0.93750000000000 0.37015189042011 74.922 > 69 73 As 0.58229639185038 0.18750000000000 0.11390698857101 74.922 > 73 74 As 0.58229639185038 0.43750000000000 0.11390698857101 74.922 > 73 75 As 0.58229639185038 0.68750000000000 0.11390698857101 74.922 > 73 76 As 0.58229639185038 0.93750000000000 0.11390698857101 74.922 > 73 77 As 0.26712048351700 0.06250000000000 0.62984810957989 74.922 > 77 78 As 0.26712048351700 0.31250000000000 0.62984810957989 74.922 > 77 79 As 0.26712048351700 0.56250000000000 0.62984810957989 74.922 > 77 80 As 0.26712048351700 0.81250000000000 0.62984810957989 74.922 > 77 81 As 0.76712048351700 0.06250000000000 0.87015189042011 74.922 > 81 82 As 0.76712048351700 0.31250000000000 0.87015189042011 74.922 > 81 83 As 0.76712048351700 0.56250000000000 0.87015189042011 74.922 > 81 84 As 0.76712048351700 0.81250000000000 0.87015189042011 74.922 > 81 85 As 0.08229639185038 0.18750000000000 0.38609301142899 74.922 > 85 86 As 0.08229639185038 0.43750000000000 0.38609301142899 74.922 > 85 87 As 0.08229639185038 0.68750000000000 0.38609301142899 74.922 > 85 88 As 0.08229639185038 0.93750000000000 0.38609301142899 74.922 > 85 89 As 0.91770360814962 0.06250000000000 0.61390698857101 74.922 > 89 90 As 0.91770360814962 0.31250000000000 0.61390698857101 74.922 > 89 91 As 0.91770360814962 0.56250000000000 0.61390698857101 74.922 > 89 92 As 0.91770360814962 0.81250000000000 0.61390698857101 74.922 > 89 93 As 0.41770360814962 0.06250000000000 0.88609301142899 74.922 > 93 94 As 0.41770360814962 0.31250000000000 0.88609301142899 74.922 > 93 95 As 0.41770360814962 0.56250000000000 0.88609301142899 74.922 > 93 96 As 0.41770360814962 0.81250000000000 0.88609301142899 74.922 > 93 97 As 0.04490919465462 0.18750000000000 0.85302265877664 74.922 > 97 98 As 0.04490919465462 0.43750000000000 0.85302265877664 74.922 > 97 99 As 0.04490919465462 0.68750000000000 0.85302265877664 74.922 > 97 100 As 0.04490919465462 0.93750000000000 0.85302265877664 74.922 > 97 101 As 0.45509080534538 0.06250000000000 0.35302265877664 74.922 > 101 102 As 0.45509080534538 0.31250000000000 0.35302265877664 74.922 > 101 103 As 0.45509080534538 0.56250000000000 0.35302265877664 74.922 > 101 104 As 0.45509080534538 0.81250000000000 0.35302265877664 74.922 > 101 105 As 0.95509080534538 0.06250000000000 0.14697734122336 74.922 > 105 106 As 0.95509080534538 0.31250000000000 0.14697734122336 74.922 > 105 107 As 0.95509080534538 0.56250000000000 0.14697734122336 74.922 > 105 108 As 0.95509080534538 0.81250000000000 0.14697734122336 74.922 > 105 109 As 0.54490919465462 0.18750000000000 0.64697734122336 74.922 > 109 110 As 0.54490919465462 0.43750000000000 0.64697734122336 74.922 > 109 111 As 0.54490919465462 0.68750000000000 0.64697734122336 74.922 > 109 112 As 0.54490919465462 0.93750000000000 0.64697734122336 74.922 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.1472238 0.0000000 0.0000000 0.0000000 32.3785839 0.0000000 0.0000000 0.0000000 21.1008826 -------------------------- Born effective charges -------------------------- 1 Ba 3.5226897 0.0000000 0.3960258 0.0000000 2.3641428 0.0000000 0.8449624 0.0000000 2.6255501 2 Ba 2.0329536 0.0000000 0.4754513 0.0000000 2.8960910 0.0000000 -0.1121064 0.0000000 2.8108009 3 Ba 2.4009231 0.0000000 0.1798940 0.0000000 2.5680968 0.0000000 -0.6782888 0.0000000 2.1288857 4 Ba 2.4009231 0.0000000 -0.1798940 0.0000000 2.5680968 0.0000000 0.6782888 0.0000000 2.1288857 5 Ba 2.0329536 0.0000000 -0.4754513 0.0000000 2.8960910 0.0000000 0.1121064 0.0000000 2.8108009 6 Ba 3.5226897 0.0000000 -0.3960258 0.0000000 2.3641428 0.0000000 -0.8449624 0.0000000 2.6255501 7 Ba 2.4009231 0.0000000 0.1798940 0.0000000 2.5680968 0.0000000 -0.6782888 0.0000000 2.1288857 8 Ba 2.0329536 0.0000000 0.4754513 0.0000000 2.8960910 0.0000000 -0.1121064 0.0000000 2.8108009 9 Ba 2.4009231 0.0000000 -0.1798940 0.0000000 2.5680968 0.0000000 0.6782888 0.0000000 2.1288857 10 Ba 3.5226897 0.0000000 -0.3960258 0.0000000 2.3641428 0.0000000 -0.8449624 0.0000000 2.6255501 11 Ba 3.5226897 0.0000000 0.3960258 0.0000000 2.3641428 0.0000000 0.8449624 0.0000000 2.6255501 12 Ba 2.0329536 0.0000000 -0.4754513 0.0000000 2.8960910 0.0000000 0.1121064 0.0000000 2.8108009 13 In 0.9562141 0.0000000 0.0998562 0.0000000 3.9242271 0.0000000 0.6605011 0.0000000 1.1903814 14 In 0.9562141 0.0000000 -0.0998562 0.0000000 3.9242271 0.0000000 -0.6605011 0.0000000 1.1903814 15 In 0.9562141 0.0000000 0.0998562 0.0000000 3.9242271 0.0000000 0.6605011 0.0000000 1.1903814 16 In 0.9562141 0.0000000 -0.0998562 0.0000000 3.9242271 0.0000000 -0.6605011 0.0000000 1.1903814 17 As -3.1741069 0.0000000 0.0052230 0.0000000 -3.2253781 0.0000000 0.0846164 0.0000000 -3.2489426 18 As -3.1741069 0.0000000 -0.0052230 0.0000000 -3.2253781 0.0000000 -0.0846164 0.0000000 -3.2489426 19 As -2.8436979 0.0000000 -0.0950669 0.0000000 -1.9510260 0.0000000 -0.4897278 0.0000000 -3.5949521 20 As -3.1741069 0.0000000 -0.0052230 0.0000000 -3.2253781 0.0000000 -0.0846164 0.0000000 -3.2489426 21 As -3.1741069 0.0000000 0.0052230 0.0000000 -3.2253781 0.0000000 0.0846164 0.0000000 -3.2489426 22 As -2.8436979 0.0000000 0.0950669 0.0000000 -1.9510260 0.0000000 0.4897278 0.0000000 -3.5949521 23 As -2.8436979 0.0000000 0.0950669 0.0000000 -1.9510260 0.0000000 0.4897278 0.0000000 -3.5949521 24 As -2.8436979 0.0000000 -0.0950669 0.0000000 -1.9510260 0.0000000 -0.4897278 0.0000000 -3.5949521 25 As -2.8949758 0.0000000 -0.1468248 0.0000000 -6.5761536 0.0000000 0.6836187 0.0000000 -1.9117234 26 As -2.8949758 0.0000000 0.1468248 0.0000000 -6.5761536 0.0000000 -0.6836187 0.0000000 -1.9117234 27 As -2.8949758 0.0000000 -0.1468248 0.0000000 -6.5761536 0.0000000 0.6836187 0.0000000 -1.9117234 28 As -2.8949758 0.0000000 0.1468248 0.0000000 -6.5761536 0.0000000 -0.6836187 0.0000000 -1.9117234 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxy) 0.00000000 (xxy) 0.00000000 (xyx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 11 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.43, Number of G-points: 289, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/54) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.826 ( 0.000 0.000 0.000) 0.000 0.941 ( 0.000 0.000 0.000) 0.000 0.994 ( 0.000 0.000 0.000) 0.000 1.130 ( 0.000 0.000 0.000) 0.000 1.149 ( 0.000 0.000 0.000) 0.000 1.182 ( 0.000 0.000 0.000) 0.000 1.205 ( 0.000 0.000 0.000) 0.000 1.263 ( 0.000 0.000 0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.542 ( 0.000 0.000 0.000) 0.000 1.663 ( 0.000 0.000 0.000) 0.000 1.669 ( 0.000 0.000 0.000) 0.000 1.789 ( 0.000 0.000 0.000) 0.000 1.819 ( 0.000 0.000 0.000) 0.000 1.852 ( 0.000 0.000 0.000) 0.000 1.915 ( 0.000 0.000 0.000) 0.000 1.928 ( 0.000 0.000 0.000) 0.000 1.997 ( 0.000 0.000 0.000) 0.000 2.084 ( 0.000 0.000 0.000) 0.000 2.144 ( 0.000 0.000 0.000) 0.000 2.176 ( 0.000 0.000 0.000) 0.000 2.194 ( 0.000 0.000 0.000) 0.000 2.196 ( 0.000 0.000 0.000) 0.000 2.246 ( 0.000 0.000 0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.359 ( 0.000 0.000 0.000) 0.000 2.464 ( 0.000 0.000 0.000) 0.000 2.469 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.532 ( 0.000 0.000 0.000) 0.000 2.535 ( 0.000 0.000 0.000) 0.000 2.543 ( 0.000 0.000 0.000) 0.000 2.551 ( 0.000 0.000 0.000) 0.000 2.572 ( 0.000 0.000 0.000) 0.000 2.632 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 2.900 ( 0.000 0.000 0.000) 0.000 2.966 ( 0.000 0.000 0.000) 0.000 2.972 ( 0.000 0.000 0.000) 0.000 2.985 ( 0.000 0.000 0.000) 0.000 3.207 ( 0.000 0.000 0.000) 0.000 3.295 ( 0.000 0.000 0.000) 0.000 3.304 ( 0.000 0.000 0.000) 0.000 3.469 ( 0.000 0.000 0.000) 0.000 3.475 ( 0.000 0.000 0.000) 0.000 3.545 ( 0.000 0.000 0.000) 0.000 3.570 ( 0.000 0.000 0.000) 0.000 3.575 ( 0.000 0.000 0.000) 0.000 3.583 ( 0.000 0.000 0.000) 0.000 3.587 ( 0.000 0.000 0.000) 0.000 3.600 ( 0.000 0.000 0.000) 0.000 3.785 ( 0.000 0.000 0.000) 0.000 3.893 ( 0.000 0.000 0.000) 0.000 3.902 ( 0.000 0.000 0.000) 0.000 3.908 ( 0.000 0.000 0.000) 0.000 3.923 ( 0.000 0.000 0.000) 0.000 3.926 ( 0.000 0.000 0.000) 0.000 3.931 ( 0.000 0.000 0.000) 0.000 3.942 ( 0.000 0.000 0.000) 0.000 4.123 ( 0.000 0.000 0.000) 0.000 4.174 ( 0.000 0.000 0.000) 0.000 4.238 ( 0.000 0.000 0.000) 0.000 4.252 ( 0.000 0.000 0.000) 0.000 4.276 ( 0.000 0.000 0.000) 0.000 4.298 ( 0.000 0.000 0.000) 0.000 4.309 ( 0.000 0.000 0.000) 0.000 4.405 ( 0.000 0.000 0.000) 0.000 4.609 ( 0.000 0.000 0.000) 0.000 4.687 ( 0.000 0.000 0.000) 0.000 4.829 ( 0.000 0.000 0.000) 0.000 4.832 ( 0.000 0.000 0.000) 0.000 4.905 ( 0.000 0.000 0.000) 0.000 5.043 ( 0.000 0.000 0.000) 0.000 5.189 ( 0.000 0.000 0.000) 0.000 5.246 ( 0.000 0.000 0.000) 0.000 5.724 ( 0.000 0.000 0.000) 0.000 5.888 ( 0.000 0.000 0.000) 0.000 5.897 ( 0.000 0.000 0.000) 0.000 5.983 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/54) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.310 ( 17.179 0.000 0.000) 17.179 0.342 ( 18.581 0.000 0.000) 18.581 0.493 ( 22.409 0.000 0.000) 22.409 0.781 ( 1.843 0.000 0.000) 1.843 0.886 ( -7.770 0.000 0.000) 7.770 0.891 ( -10.431 0.000 0.000) 10.431 0.937 ( -13.777 0.000 0.000) 13.777 1.193 ( 1.081 0.000 0.000) 1.081 1.216 ( 0.534 0.000 0.000) 0.534 1.269 ( 12.988 0.000 0.000) 12.988 1.430 ( 6.677 0.000 0.000) 6.677 1.504 ( 2.456 0.000 0.000) 2.456 1.600 ( -15.895 0.000 0.000) 15.895 1.609 ( 5.430 0.000 0.000) 5.430 1.636 ( -3.372 0.000 0.000) 3.372 1.695 ( -1.641 0.000 0.000) 1.641 1.853 ( 3.459 0.000 0.000) 3.459 1.854 ( 3.037 0.000 0.000) 3.037 1.874 ( -3.939 0.000 0.000) 3.939 1.880 ( -3.535 0.000 0.000) 3.535 1.978 ( -2.159 0.000 0.000) 2.159 2.086 ( 0.367 0.000 0.000) 0.367 2.098 ( -6.334 0.000 0.000) 6.334 2.134 ( -2.408 0.000 0.000) 2.408 2.173 ( -1.908 0.000 0.000) 1.908 2.180 ( -1.255 0.000 0.000) 1.255 2.239 ( 2.692 0.000 0.000) 2.692 2.298 ( -0.444 0.000 0.000) 0.444 2.343 ( 3.139 0.000 0.000) 3.139 2.371 ( 2.383 0.000 0.000) 2.383 2.455 ( -1.892 0.000 0.000) 1.892 2.472 ( 0.917 0.000 0.000) 0.917 2.523 ( -1.246 0.000 0.000) 1.246 2.556 ( 0.486 0.000 0.000) 0.486 2.571 ( -0.188 0.000 0.000) 0.188 2.584 ( 5.421 0.000 0.000) 5.421 2.589 ( 0.549 0.000 0.000) 0.549 2.613 ( -1.901 0.000 0.000) 1.901 2.619 ( 4.196 0.000 0.000) 4.196 2.743 ( -2.223 0.000 0.000) 2.223 2.774 ( -3.077 0.000 0.000) 3.077 2.837 ( -9.469 0.000 0.000) 9.469 2.872 ( 4.287 0.000 0.000) 4.287 3.095 ( 7.199 0.000 0.000) 7.199 3.109 ( -0.449 0.000 0.000) 0.449 3.191 ( -1.009 0.000 0.000) 1.009 3.288 ( -1.673 0.000 0.000) 1.673 3.290 ( -1.407 0.000 0.000) 1.407 3.484 ( 1.721 0.000 0.000) 1.721 3.489 ( 1.433 0.000 0.000) 1.433 3.551 ( -1.314 0.000 0.000) 1.314 3.557 ( -1.687 0.000 0.000) 1.687 3.591 ( 0.337 0.000 0.000) 0.337 3.601 ( -0.010 0.000 0.000) 0.010 3.602 ( 2.837 0.000 0.000) 2.837 3.617 ( 2.767 0.000 0.000) 2.767 3.821 ( 3.935 0.000 0.000) 3.935 3.892 ( 0.036 0.000 0.000) 0.036 3.903 ( -0.425 0.000 0.000) 0.425 3.908 ( -1.783 0.000 0.000) 1.783 3.909 ( 0.611 0.000 0.000) 0.611 3.912 ( -2.753 0.000 0.000) 2.753 3.928 ( -0.309 0.000 0.000) 0.309 3.962 ( -1.442 0.000 0.000) 1.442 4.161 ( 3.797 0.000 0.000) 3.797 4.246 ( 0.826 0.000 0.000) 0.826 4.256 ( 0.521 0.000 0.000) 0.521 4.272 ( -0.428 0.000 0.000) 0.428 4.290 ( -0.829 0.000 0.000) 0.829 4.292 ( -2.027 0.000 0.000) 2.027 4.418 ( 1.323 0.000 0.000) 1.323 4.466 ( -0.971 0.000 0.000) 0.971 4.639 ( 3.297 0.000 0.000) 3.297 4.737 ( 1.466 0.000 0.000) 1.466 4.793 ( -3.489 0.000 0.000) 3.489 4.814 ( -2.055 0.000 0.000) 2.055 4.936 ( 3.502 0.000 0.000) 3.502 5.123 ( -5.360 0.000 0.000) 5.360 5.283 ( 2.360 0.000 0.000) 2.360 5.345 ( -1.156 0.000 0.000) 1.156 5.747 ( 2.338 0.000 0.000) 2.338 5.853 ( -2.725 0.000 0.000) 2.725 5.928 ( 1.724 0.000 0.000) 1.724 5.976 ( -0.779 0.000 0.000) 0.779 ======================= Grid point 2 (3/54) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( -13.647 0.000 0.000) 13.647 0.600 ( 13.647 0.000 0.000) 13.647 0.652 ( -15.800 0.000 0.000) 15.800 0.652 ( 15.800 0.000 0.000) 15.800 0.733 ( -7.262 0.000 0.000) 7.262 0.733 ( 7.262 0.000 0.000) 7.262 1.140 ( -25.784 0.000 0.000) 25.784 1.140 ( 25.784 0.000 0.000) 25.784 1.213 ( -0.851 0.000 0.000) 0.851 1.213 ( 0.851 0.000 0.000) 0.851 1.490 ( -8.080 0.000 0.000) 8.080 1.490 ( 8.080 0.000 0.000) 8.080 1.565 ( -4.119 0.000 0.000) 4.119 1.565 ( 4.119 0.000 0.000) 4.119 1.681 ( -2.384 0.000 0.000) 2.384 1.681 ( 2.384 0.000 0.000) 2.384 1.814 ( -2.247 0.000 0.000) 2.247 1.814 ( 2.247 0.000 0.000) 2.247 1.923 ( -3.845 0.000 0.000) 3.845 1.923 ( 3.845 0.000 0.000) 3.845 1.968 ( -7.062 0.000 0.000) 7.062 1.968 ( 7.062 0.000 0.000) 7.062 2.101 ( -1.332 0.000 0.000) 1.332 2.101 ( 1.332 0.000 0.000) 1.332 2.165 ( -0.351 0.000 0.000) 0.351 2.165 ( 0.351 0.000 0.000) 0.351 2.279 ( -1.702 0.000 0.000) 1.702 2.279 ( 1.702 0.000 0.000) 1.702 2.377 ( -1.020 0.000 0.000) 1.020 2.377 ( 1.020 0.000 0.000) 1.020 2.496 ( -1.620 0.000 0.000) 1.620 2.496 ( 1.620 0.000 0.000) 1.620 2.503 ( -5.841 0.000 0.000) 5.841 2.503 ( 5.841 0.000 0.000) 5.841 2.565 ( -0.479 0.000 0.000) 0.479 2.565 ( 0.479 0.000 0.000) 0.479 2.639 ( -1.000 0.000 0.000) 1.000 2.639 ( 1.000 0.000 0.000) 1.000 2.688 ( -6.480 0.000 0.000) 6.480 2.688 ( 6.480 0.000 0.000) 6.480 2.730 ( -0.740 0.000 0.000) 0.740 2.730 ( 0.740 0.000 0.000) 0.740 3.009 ( -8.333 0.000 0.000) 8.333 3.009 ( 8.333 0.000 0.000) 8.333 3.193 ( -2.501 0.000 0.000) 2.501 3.193 ( 2.501 0.000 0.000) 2.501 3.260 ( -0.175 0.000 0.000) 0.175 3.260 ( 0.175 0.000 0.000) 0.175 3.521 ( -2.056 0.000 0.000) 2.056 3.521 ( 2.056 0.000 0.000) 2.056 3.522 ( -2.102 0.000 0.000) 2.102 3.522 ( 2.102 0.000 0.000) 2.102 3.598 ( -0.356 0.000 0.000) 0.356 3.598 ( 0.356 0.000 0.000) 0.356 3.642 ( -0.788 0.000 0.000) 0.788 3.642 ( 0.788 0.000 0.000) 0.788 3.879 ( -0.266 0.000 0.000) 0.266 3.879 ( 0.266 0.000 0.000) 0.266 3.895 ( -0.377 0.000 0.000) 0.377 3.895 ( 0.377 0.000 0.000) 0.377 3.909 ( -4.158 0.000 0.000) 4.158 3.909 ( 4.158 0.000 0.000) 4.158 3.920 ( -0.603 0.000 0.000) 0.603 3.920 ( 0.603 0.000 0.000) 0.603 4.236 ( -4.056 0.000 0.000) 4.056 4.236 ( 4.056 0.000 0.000) 4.056 4.261 ( -0.735 0.000 0.000) 0.735 4.261 ( 0.735 0.000 0.000) 0.735 4.271 ( -1.103 0.000 0.000) 1.103 4.271 ( 1.103 0.000 0.000) 1.103 4.445 ( -1.445 0.000 0.000) 1.445 4.445 ( 1.445 0.000 0.000) 1.445 4.716 ( -4.805 0.000 0.000) 4.805 4.716 ( 4.806 0.000 0.000) 4.806 4.771 ( -2.363 0.000 0.000) 2.363 4.771 ( 2.363 0.000 0.000) 2.363 5.022 ( -5.654 0.000 0.000) 5.654 5.022 ( 5.654 0.000 0.000) 5.654 5.319 ( -1.711 0.000 0.000) 1.711 5.319 ( 1.712 0.000 0.000) 1.712 5.799 ( -3.196 0.000 0.000) 3.196 5.799 ( 3.196 0.000 0.000) 3.196 5.956 ( -1.384 0.000 0.000) 1.384 5.956 ( 1.384 0.000 0.000) 1.384 ======================= Grid point 5 (4/54) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( 0.000 20.234 0.000) 20.234 0.425 ( 0.000 21.403 0.000) 21.403 0.734 ( 0.000 35.222 0.000) 35.222 0.844 ( 0.000 4.655 0.000) 4.655 0.984 ( 0.000 4.557 0.000) 4.557 1.051 ( 0.000 -4.054 0.000) 4.054 1.109 ( 0.000 0.380 0.000) 0.380 1.115 ( 0.000 9.742 0.000) 9.742 1.187 ( 0.000 0.623 0.000) 0.623 1.356 ( 0.000 11.715 0.000) 11.715 1.421 ( 0.000 12.316 0.000) 12.316 1.532 ( 0.000 0.005 0.000) 0.005 1.574 ( 0.000 -0.116 0.000) 0.116 1.621 ( 0.000 -7.210 0.000) 7.210 1.732 ( 0.000 10.986 0.000) 10.986 1.765 ( 0.000 6.068 0.000) 6.068 1.831 ( 0.000 2.091 0.000) 2.091 1.947 ( 0.000 3.363 0.000) 3.363 1.959 ( 0.000 3.467 0.000) 3.467 2.048 ( 0.000 3.585 0.000) 3.585 2.075 ( 0.000 10.526 0.000) 10.526 2.100 ( 0.000 1.104 0.000) 1.104 2.124 ( 0.000 -1.951 0.000) 1.951 2.160 ( 0.000 -0.617 0.000) 0.617 2.202 ( 0.000 -2.366 0.000) 2.366 2.217 ( 0.000 2.807 0.000) 2.807 2.268 ( 0.000 2.420 0.000) 2.420 2.273 ( 0.000 4.272 0.000) 4.272 2.355 ( 0.000 3.498 0.000) 3.498 2.355 ( 0.000 0.108 0.000) 0.108 2.416 ( 0.000 -2.390 0.000) 2.390 2.456 ( 0.000 -2.160 0.000) 2.160 2.507 ( 0.000 3.542 0.000) 3.542 2.536 ( 0.000 -0.025 0.000) 0.025 2.590 ( 0.000 6.040 0.000) 6.040 2.597 ( 0.000 0.514 0.000) 0.514 2.645 ( 0.000 7.567 0.000) 7.567 2.666 ( 0.000 5.177 0.000) 5.177 2.691 ( 0.000 8.375 0.000) 8.375 2.712 ( 0.000 5.144 0.000) 5.144 2.782 ( 0.000 -0.115 0.000) 0.115 2.901 ( 0.000 0.915 0.000) 0.915 2.947 ( 0.000 -1.699 0.000) 1.699 2.955 ( 0.000 -1.486 0.000) 1.486 2.984 ( 0.000 0.246 0.000) 0.246 3.159 ( 0.000 -4.125 0.000) 4.125 3.240 ( 0.000 -4.681 0.000) 4.681 3.274 ( 0.000 -2.456 0.000) 2.456 3.447 ( 0.000 -1.275 0.000) 1.275 3.528 ( 0.000 -0.809 0.000) 0.809 3.535 ( 0.000 -2.181 0.000) 2.181 3.547 ( 0.000 -2.604 0.000) 2.604 3.580 ( 0.000 8.772 0.000) 8.772 3.640 ( 0.000 3.910 0.000) 3.910 3.678 ( 0.000 6.479 0.000) 6.479 3.701 ( 0.000 6.446 0.000) 6.446 3.771 ( 0.000 0.105 0.000) 0.105 3.845 ( 0.000 -4.744 0.000) 4.744 3.863 ( 0.000 -4.855 0.000) 4.855 3.926 ( 0.000 -1.225 0.000) 1.225 3.941 ( 0.000 3.685 0.000) 3.685 3.959 ( 0.000 5.381 0.000) 5.381 4.014 ( 0.000 5.048 0.000) 5.048 4.044 ( 0.000 5.874 0.000) 5.874 4.098 ( 0.000 -2.313 0.000) 2.313 4.129 ( 0.000 -2.014 0.000) 2.014 4.266 ( 0.000 -2.090 0.000) 2.090 4.277 ( 0.000 -2.873 0.000) 2.873 4.368 ( 0.000 7.966 0.000) 7.966 4.387 ( 0.000 9.749 0.000) 9.749 4.526 ( 0.000 8.359 0.000) 8.359 4.586 ( 0.000 -1.993 0.000) 1.993 4.665 ( 0.000 -1.905 0.000) 1.905 4.797 ( 0.000 -3.215 0.000) 3.215 4.808 ( 0.000 -2.062 0.000) 2.062 4.886 ( 0.000 -1.862 0.000) 1.862 4.900 ( 0.000 6.709 0.000) 6.709 5.015 ( 0.000 -2.564 0.000) 2.564 5.128 ( 0.000 -5.166 0.000) 5.166 5.202 ( 0.000 -4.275 0.000) 4.275 5.706 ( 0.000 -1.644 0.000) 1.644 5.857 ( 0.000 -2.982 0.000) 2.982 5.872 ( 0.000 -2.384 0.000) 2.384 5.951 ( 0.000 -2.988 0.000) 2.988 ======================= Grid point 6 (5/54) ======================= q-point: ( 0.25 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 8.095 14.376 0.000) 16.499 0.511 ( 8.404 16.292 0.000) 18.332 0.815 ( 0.472 5.390 0.000) 5.411 0.874 ( -12.695 2.207 0.000) 12.885 0.874 ( 9.144 23.847 0.000) 25.540 0.905 ( -0.697 6.983 0.000) 7.018 1.050 ( -5.713 6.365 0.000) 8.553 1.279 ( 12.547 1.988 0.000) 12.704 1.305 ( 4.220 5.730 0.000) 7.117 1.337 ( -0.389 10.847 0.000) 10.854 1.446 ( 2.382 7.675 0.000) 8.036 1.533 ( -8.434 -3.428 0.000) 9.105 1.567 ( 2.189 -1.050 0.000) 2.428 1.579 ( -0.993 -0.150 0.000) 1.004 1.740 ( 0.476 7.206 0.000) 7.222 1.742 ( -2.160 5.775 0.000) 6.166 1.870 ( 2.933 1.483 0.000) 3.286 1.880 ( -6.381 4.742 0.000) 7.950 1.912 ( -3.539 3.671 0.000) 5.099 2.017 ( -2.410 9.160 0.000) 9.472 2.023 ( -3.061 0.201 0.000) 3.068 2.055 ( -3.047 1.976 0.000) 3.632 2.130 ( -0.021 0.938 0.000) 0.938 2.142 ( -1.162 0.362 0.000) 1.217 2.179 ( -0.973 1.887 0.000) 2.123 2.227 ( -2.331 4.570 0.000) 5.130 2.266 ( 3.257 1.090 0.000) 3.435 2.323 ( 3.999 0.065 0.000) 3.999 2.350 ( -0.652 3.000 0.000) 3.070 2.383 ( 1.922 2.068 0.000) 2.823 2.412 ( -1.678 -2.052 0.000) 2.651 2.470 ( 3.673 -3.355 0.000) 4.975 2.506 ( -1.830 2.634 0.000) 3.207 2.549 ( -0.710 0.010 0.000) 0.710 2.606 ( 3.979 2.541 0.000) 4.721 2.620 ( -2.886 3.160 0.000) 4.280 2.622 ( -1.240 3.802 0.000) 3.999 2.653 ( 2.343 4.824 0.000) 5.363 2.725 ( 0.547 8.249 0.000) 8.267 2.728 ( 0.421 4.671 0.000) 4.690 2.773 ( -1.928 1.550 0.000) 2.474 2.817 ( -7.081 0.009 0.000) 7.081 2.866 ( 3.891 -0.071 0.000) 3.892 3.075 ( 4.882 -1.628 0.000) 5.146 3.090 ( 6.681 -0.247 0.000) 6.685 3.112 ( -3.272 -5.006 0.000) 5.980 3.251 ( -0.014 -3.386 0.000) 3.386 3.259 ( -1.634 -2.469 0.000) 2.961 3.461 ( 1.517 -1.422 0.000) 2.079 3.520 ( -0.983 -1.317 0.000) 1.644 3.544 ( 0.779 -2.983 0.000) 3.083 3.547 ( 0.199 -2.453 0.000) 2.461 3.591 ( 1.191 8.231 0.000) 8.317 3.639 ( -0.522 5.861 0.000) 5.884 3.676 ( 0.140 5.473 0.000) 5.474 3.698 ( -0.372 5.803 0.000) 5.815 3.789 ( 2.019 -2.360 0.000) 3.106 3.838 ( -0.774 -4.351 0.000) 4.420 3.857 ( -0.216 -3.363 0.000) 3.370 3.917 ( -1.328 -1.850 0.000) 2.277 3.953 ( 1.188 4.321 0.000) 4.481 3.980 ( 1.978 6.614 0.000) 6.904 3.993 ( -1.074 4.925 0.000) 5.040 4.038 ( -1.054 6.474 0.000) 6.559 4.140 ( 3.728 -1.588 0.000) 4.052 4.168 ( 3.503 -2.513 0.000) 4.311 4.250 ( -1.768 -2.272 0.000) 2.879 4.266 ( -1.297 -2.598 0.000) 2.903 4.366 ( -0.206 8.017 0.000) 8.020 4.375 ( -0.959 9.237 0.000) 9.287 4.544 ( 2.060 8.444 0.000) 8.692 4.614 ( 2.805 -2.081 0.000) 3.493 4.668 ( -0.465 1.106 0.000) 1.200 4.764 ( -3.278 -2.678 0.000) 4.232 4.774 ( -6.292 7.267 0.000) 9.612 4.790 ( -1.982 -2.229 0.000) 2.983 4.914 ( 3.068 -1.926 0.000) 3.622 5.078 ( -4.532 -4.053 0.000) 6.080 5.131 ( 6.270 -7.249 0.000) 9.585 5.214 ( 0.434 -5.690 0.000) 5.707 5.726 ( 2.075 -1.895 0.000) 2.810 5.823 ( -2.575 -2.739 0.000) 3.760 5.897 ( 1.579 -2.632 0.000) 3.069 5.943 ( -0.806 -2.972 0.000) 3.079 ======================= Grid point 7 (6/54) ======================= q-point: (-0.50 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( -4.406 7.030 0.000) 8.297 0.618 ( 4.406 7.030 0.000) 8.297 0.737 ( -4.908 8.952 0.000) 10.209 0.737 ( 4.908 8.952 0.000) 10.209 0.921 ( -7.679 8.604 0.000) 11.532 0.921 ( 7.679 8.604 0.000) 11.532 1.215 ( -19.400 10.197 0.000) 21.916 1.215 ( 19.400 10.197 0.000) 21.916 1.331 ( -0.729 9.337 0.000) 9.365 1.331 ( 0.729 9.337 0.000) 9.365 1.497 ( -7.786 3.182 0.000) 8.411 1.497 ( 7.786 3.182 0.000) 8.411 1.565 ( -1.951 -1.269 0.000) 2.328 1.565 ( 1.951 -1.269 0.000) 2.328 1.717 ( -0.621 2.719 0.000) 2.789 1.717 ( 0.621 2.719 0.000) 2.789 1.843 ( -3.077 4.169 0.000) 5.182 1.843 ( 3.077 4.169 0.000) 5.182 1.951 ( -4.548 0.172 0.000) 4.551 1.951 ( 4.548 0.172 0.000) 4.551 2.013 ( -1.461 6.419 0.000) 6.583 2.013 ( 1.461 6.419 0.000) 6.583 2.130 ( -0.200 0.745 0.000) 0.771 2.130 ( 0.200 0.745 0.000) 0.771 2.186 ( -1.765 3.319 0.000) 3.759 2.186 ( 1.765 3.319 0.000) 3.759 2.322 ( -2.518 2.513 0.000) 3.557 2.322 ( 2.518 2.513 0.000) 3.557 2.379 ( -1.821 1.095 0.000) 2.125 2.379 ( 1.821 1.095 0.000) 2.125 2.441 ( -3.777 -1.766 0.000) 4.170 2.441 ( 3.777 -1.766 0.000) 4.170 2.540 ( -3.159 0.214 0.000) 3.166 2.540 ( 3.159 0.214 0.000) 3.167 2.587 ( -1.009 2.016 0.000) 2.254 2.587 ( 1.009 2.016 0.000) 2.254 2.670 ( -1.835 4.785 0.000) 5.124 2.670 ( 1.835 4.785 0.000) 5.124 2.718 ( -0.135 2.045 0.000) 2.049 2.718 ( 0.135 2.045 0.000) 2.049 2.745 ( -0.199 4.631 0.000) 4.635 2.745 ( 0.199 4.631 0.000) 4.635 2.993 ( -7.470 -1.248 0.000) 7.574 2.993 ( 7.470 -1.248 0.000) 7.574 3.161 ( -0.633 -2.464 0.000) 2.544 3.161 ( 0.634 -2.464 0.000) 2.544 3.234 ( -0.385 -2.152 0.000) 2.186 3.234 ( 0.385 -2.152 0.000) 2.186 3.493 ( -1.825 -1.784 0.000) 2.552 3.493 ( 1.825 -1.784 0.000) 2.553 3.552 ( -0.045 -3.111 0.000) 3.111 3.552 ( 0.045 -3.111 0.000) 3.111 3.618 ( -1.588 7.492 0.000) 7.659 3.618 ( 1.588 7.492 0.000) 7.659 3.686 ( -0.833 4.690 0.000) 4.764 3.686 ( 0.833 4.690 0.000) 4.764 3.822 ( -1.060 -4.589 0.000) 4.710 3.822 ( 1.061 -4.589 0.000) 4.710 3.877 ( -2.588 -1.516 0.000) 3.000 3.877 ( 2.588 -1.516 0.000) 3.000 3.975 ( -1.134 5.208 0.000) 5.330 3.975 ( 1.134 5.208 0.000) 5.330 4.015 ( -1.656 7.522 0.000) 7.702 4.015 ( 1.656 7.522 0.000) 7.702 4.204 ( -3.238 -2.123 0.000) 3.872 4.204 ( 3.238 -2.123 0.000) 3.872 4.229 ( -2.881 -2.420 0.000) 3.762 4.229 ( 2.881 -2.420 0.000) 3.762 4.364 ( -0.170 8.381 0.000) 8.383 4.364 ( 0.170 8.381 0.000) 8.383 4.600 ( -4.088 8.292 0.000) 9.245 4.600 ( 4.088 8.292 0.000) 9.245 4.693 ( -4.260 -1.479 0.000) 4.509 4.693 ( 4.260 -1.479 0.000) 4.510 4.751 ( -1.795 -1.511 0.000) 2.347 4.751 ( 1.796 -1.511 0.000) 2.347 4.989 ( -5.022 -2.869 0.000) 5.783 4.989 ( 5.022 -2.869 0.000) 5.783 5.202 ( -2.020 -7.491 0.000) 7.759 5.202 ( 2.020 -7.491 0.000) 7.759 5.773 ( -2.939 -2.388 0.000) 3.787 5.773 ( 2.939 -2.388 0.000) 3.787 5.923 ( -1.367 -2.861 0.000) 3.171 5.923 ( 1.367 -2.861 0.000) 3.171 ======================= Grid point 10 (7/54) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 0.000 19.947 0.000) 19.947 0.833 ( 0.000 19.591 0.000) 19.591 1.048 ( 0.000 15.057 0.000) 15.057 1.050 ( 0.000 4.351 0.000) 4.351 1.096 ( 0.000 7.730 0.000) 7.730 1.148 ( 0.000 3.562 0.000) 3.562 1.224 ( 0.000 2.864 0.000) 2.864 1.318 ( 0.000 8.719 0.000) 8.719 1.377 ( 0.000 27.817 0.000) 27.817 1.539 ( 0.000 -1.062 0.000) 1.062 1.541 ( 0.000 6.056 0.000) 6.056 1.548 ( 0.000 -0.278 0.000) 0.278 1.567 ( 0.000 4.005 0.000) 4.005 1.682 ( 0.000 12.616 0.000) 12.616 1.884 ( 0.000 5.789 0.000) 5.789 1.894 ( 0.000 4.274 0.000) 4.274 1.926 ( 0.000 6.840 0.000) 6.840 2.035 ( 0.000 3.361 0.000) 3.361 2.045 ( 0.000 -2.311 0.000) 2.311 2.047 ( 0.000 2.736 0.000) 2.736 2.078 ( 0.000 -1.082 0.000) 1.082 2.138 ( 0.000 -2.634 0.000) 2.634 2.184 ( 0.000 0.894 0.000) 0.894 2.184 ( 0.000 3.640 0.000) 3.640 2.192 ( 0.000 7.055 0.000) 7.055 2.258 ( 0.000 0.661 0.000) 0.661 2.315 ( 0.000 1.319 0.000) 1.319 2.332 ( 0.000 0.638 0.000) 0.638 2.383 ( 0.000 2.308 0.000) 2.308 2.410 ( 0.000 1.841 0.000) 1.841 2.420 ( 0.000 4.022 0.000) 4.022 2.502 ( 0.000 5.816 0.000) 5.816 2.547 ( 0.000 0.786 0.000) 0.786 2.593 ( 0.000 -0.146 0.000) 0.146 2.610 ( 0.000 6.389 0.000) 6.389 2.743 ( 0.000 6.797 0.000) 6.797 2.806 ( 0.000 7.545 0.000) 7.545 2.806 ( 0.000 3.213 0.000) 3.213 2.809 ( 0.000 2.928 0.000) 2.928 2.815 ( 0.000 8.203 0.000) 8.203 2.846 ( 0.000 7.393 0.000) 7.393 2.909 ( 0.000 -3.891 0.000) 3.891 2.938 ( 0.000 3.203 0.000) 3.203 2.985 ( 0.000 7.957 0.000) 7.957 3.026 ( 0.000 4.997 0.000) 4.997 3.081 ( 0.000 -2.902 0.000) 2.902 3.160 ( 0.000 -2.064 0.000) 2.064 3.238 ( 0.000 -0.109 0.000) 0.109 3.430 ( 0.000 -0.347 0.000) 0.347 3.486 ( 0.000 -3.395 0.000) 3.395 3.497 ( 0.000 -1.864 0.000) 1.864 3.502 ( 0.000 -1.490 0.000) 1.490 3.637 ( 0.000 -3.191 0.000) 3.191 3.722 ( 0.000 -2.558 0.000) 2.558 3.738 ( 0.000 -3.807 0.000) 3.807 3.801 ( 0.000 7.016 0.000) 7.016 3.829 ( 0.000 4.535 0.000) 4.535 3.841 ( 0.000 5.858 0.000) 5.858 3.852 ( 0.000 6.670 0.000) 6.670 3.902 ( 0.000 0.215 0.000) 0.215 4.032 ( 0.000 5.087 0.000) 5.087 4.035 ( 0.000 -3.537 0.000) 3.537 4.042 ( 0.000 -2.184 0.000) 2.184 4.074 ( 0.000 5.648 0.000) 5.648 4.157 ( 0.000 4.340 0.000) 4.340 4.170 ( 0.000 5.408 0.000) 5.408 4.204 ( 0.000 -4.441 0.000) 4.441 4.216 ( 0.000 -2.981 0.000) 2.981 4.528 ( 0.000 1.775 0.000) 1.775 4.529 ( 0.000 7.026 0.000) 7.026 4.548 ( 0.000 -1.482 0.000) 1.482 4.639 ( 0.000 0.847 0.000) 0.847 4.670 ( 0.000 4.760 0.000) 4.760 4.740 ( 0.000 -0.375 0.000) 0.375 4.751 ( 0.000 -3.571 0.000) 3.571 4.836 ( 0.000 -3.003 0.000) 3.003 4.957 ( 0.000 -3.002 0.000) 3.002 5.026 ( 0.000 -4.600 0.000) 4.600 5.052 ( 0.000 7.234 0.000) 7.234 5.090 ( 0.000 -6.814 0.000) 6.814 5.668 ( 0.000 -1.997 0.000) 1.997 5.783 ( 0.000 -4.110 0.000) 4.110 5.814 ( 0.000 -3.238 0.000) 3.238 5.879 ( 0.000 -4.030 0.000) 4.030 ======================= Grid point 11 (8/54) ======================= q-point: ( 0.25 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 1.699 16.878 0.000) 16.963 0.853 ( 1.415 17.109 0.000) 17.168 1.001 ( -4.498 10.076 0.000) 11.034 1.006 ( -1.758 11.351 0.000) 11.487 1.042 ( -2.615 12.084 0.000) 12.363 1.129 ( -4.809 3.162 0.000) 5.755 1.238 ( 6.764 6.180 0.000) 9.162 1.429 ( 5.941 4.720 0.000) 7.587 1.504 ( -4.933 0.705 0.000) 4.983 1.508 ( 6.493 19.047 0.000) 20.124 1.520 ( 4.309 10.061 0.000) 10.945 1.555 ( 0.671 1.587 0.000) 1.722 1.572 ( -0.648 1.588 0.000) 1.715 1.663 ( 0.212 9.555 0.000) 9.557 1.845 ( -4.252 5.249 0.000) 6.756 1.866 ( -2.151 5.436 0.000) 5.846 1.935 ( -1.089 5.339 0.000) 5.449 1.957 ( -4.274 -0.681 0.000) 4.327 2.042 ( -0.742 8.331 0.000) 8.364 2.055 ( 0.247 5.636 0.000) 5.641 2.102 ( -2.249 0.592 0.000) 2.325 2.122 ( 1.663 0.270 0.000) 1.685 2.158 ( -2.090 2.895 0.000) 3.570 2.183 ( -1.095 2.523 0.000) 2.750 2.206 ( 1.032 2.943 0.000) 3.119 2.255 ( 0.332 -0.164 0.000) 0.370 2.314 ( -0.708 2.257 0.000) 2.365 2.337 ( 2.572 0.481 0.000) 2.616 2.394 ( -1.666 1.213 0.000) 2.061 2.401 ( 0.361 -0.681 0.000) 0.770 2.448 ( 3.221 1.924 0.000) 3.752 2.465 ( -0.105 6.106 0.000) 6.107 2.554 ( -3.687 2.083 0.000) 4.234 2.602 ( -2.468 2.976 0.000) 3.866 2.624 ( 4.004 0.985 0.000) 4.123 2.671 ( -4.640 3.070 0.000) 5.564 2.736 ( -2.723 5.643 0.000) 6.266 2.763 ( 0.346 6.042 0.000) 6.051 2.827 ( 0.552 4.816 0.000) 4.848 2.864 ( 2.526 7.806 0.000) 8.204 2.891 ( -4.899 3.957 0.000) 6.297 2.891 ( -1.198 3.809 0.000) 3.993 2.951 ( 2.369 11.487 0.000) 11.728 2.992 ( 4.134 -2.838 0.000) 5.014 3.070 ( 0.980 0.349 0.000) 1.040 3.107 ( 4.583 2.745 0.000) 5.342 3.182 ( 1.363 -2.762 0.000) 3.080 3.220 ( -2.032 -0.437 0.000) 2.078 3.438 ( 0.852 -0.739 0.000) 1.128 3.480 ( -0.873 -2.872 0.000) 3.002 3.493 ( -0.206 -2.412 0.000) 2.420 3.496 ( -0.343 -2.003 0.000) 2.032 3.660 ( 2.315 -3.777 0.000) 4.430 3.720 ( -0.363 -3.018 0.000) 3.039 3.740 ( 0.308 -1.986 0.000) 2.010 3.791 ( -1.015 6.251 0.000) 6.333 3.813 ( -1.742 3.468 0.000) 3.881 3.823 ( -1.791 6.840 0.000) 7.070 3.853 ( 0.730 4.212 0.000) 4.275 3.895 ( -0.748 1.123 0.000) 1.350 4.048 ( 2.077 -0.671 0.000) 2.183 4.056 ( 2.387 5.507 0.000) 6.002 4.074 ( 2.434 -2.591 0.000) 3.555 4.111 ( 2.406 5.203 0.000) 5.732 4.169 ( 0.974 2.989 0.000) 3.144 4.188 ( 1.568 5.652 0.000) 5.865 4.198 ( -1.033 -2.414 0.000) 2.626 4.207 ( -0.326 -3.252 0.000) 3.268 4.517 ( -0.711 2.549 0.000) 2.646 4.524 ( -0.572 6.430 0.000) 6.456 4.573 ( 2.469 -1.794 0.000) 3.052 4.639 ( -0.219 -0.664 0.000) 0.699 4.664 ( -0.303 2.441 0.000) 2.460 4.719 ( -2.266 -2.272 0.000) 3.208 4.750 ( 0.596 0.818 0.000) 1.012 4.856 ( 0.895 -1.731 0.000) 1.948 4.904 ( -3.546 1.369 0.000) 3.801 4.993 ( -3.131 -4.065 0.000) 5.131 5.073 ( 1.385 1.059 0.000) 1.744 5.094 ( 0.137 -6.195 0.000) 6.197 5.682 ( 1.480 -2.298 0.000) 2.733 5.758 ( -2.144 -3.594 0.000) 4.185 5.832 ( 1.369 -3.596 0.000) 3.848 5.872 ( -0.698 -3.967 0.000) 4.028 ======================= Grid point 12 (9/54) ======================= q-point: (-0.50 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( -2.291 13.151 0.000) 13.349 0.837 ( 2.291 13.151 0.000) 13.349 0.987 ( -2.819 15.074 0.000) 15.335 0.987 ( 2.819 15.074 0.000) 15.335 1.046 ( -4.693 7.066 0.000) 8.483 1.046 ( 4.693 7.066 0.000) 8.483 1.378 ( -8.292 3.622 0.000) 9.049 1.378 ( 8.292 3.622 0.000) 9.049 1.507 ( -1.968 6.105 0.000) 6.415 1.507 ( 1.968 6.105 0.000) 6.415 1.536 ( -0.083 1.234 0.000) 1.237 1.536 ( 0.083 1.234 0.000) 1.237 1.721 ( -1.791 15.506 0.000) 15.609 1.721 ( 1.791 15.506 0.000) 15.609 1.770 ( -3.595 4.424 0.000) 5.700 1.770 ( 3.595 4.424 0.000) 5.700 1.909 ( -0.840 2.180 0.000) 2.336 1.909 ( 0.840 2.180 0.000) 2.336 2.050 ( -1.067 8.554 0.000) 8.621 2.050 ( 1.067 8.554 0.000) 8.621 2.107 ( -2.073 2.740 0.000) 3.436 2.107 ( 2.073 2.740 0.000) 3.436 2.154 ( -1.505 1.559 0.000) 2.166 2.154 ( 1.505 1.559 0.000) 2.166 2.231 ( -1.983 1.597 0.000) 2.546 2.231 ( 1.983 1.597 0.000) 2.546 2.347 ( -2.989 0.420 0.000) 3.018 2.347 ( 2.989 0.420 0.000) 3.018 2.394 ( -2.154 -0.752 0.000) 2.281 2.394 ( 2.154 -0.752 0.000) 2.281 2.486 ( -2.907 5.472 0.000) 6.196 2.486 ( 2.907 5.472 0.000) 6.196 2.519 ( -4.876 -1.122 0.000) 5.003 2.519 ( 4.876 -1.122 0.000) 5.003 2.643 ( -0.322 3.868 0.000) 3.882 2.643 ( 0.322 3.868 0.000) 3.882 2.775 ( -4.635 3.628 0.000) 5.886 2.775 ( 4.636 3.628 0.000) 5.887 2.808 ( -1.288 6.244 0.000) 6.375 2.808 ( 1.288 6.244 0.000) 6.375 2.880 ( -0.317 6.321 0.000) 6.329 2.880 ( 0.317 6.321 0.000) 6.329 3.000 ( -1.806 4.090 0.000) 4.471 3.000 ( 1.806 4.090 0.000) 4.471 3.133 ( -3.048 1.403 0.000) 3.355 3.133 ( 3.048 1.403 0.000) 3.355 3.190 ( -0.038 -2.075 0.000) 2.076 3.190 ( 0.038 -2.075 0.000) 2.076 3.458 ( -1.298 -1.600 0.000) 2.060 3.458 ( 1.298 -1.600 0.000) 2.060 3.493 ( -0.122 -2.874 0.000) 2.877 3.493 ( 0.122 -2.874 0.000) 2.877 3.702 ( -1.829 -4.401 0.000) 4.766 3.702 ( 1.829 -4.401 0.000) 4.766 3.759 ( -2.047 1.736 0.000) 2.684 3.759 ( 2.047 1.736 0.000) 2.684 3.799 ( -0.599 6.097 0.000) 6.127 3.799 ( 0.599 6.097 0.000) 6.127 3.875 ( -1.405 2.541 0.000) 2.903 3.875 ( 1.405 2.541 0.000) 2.903 4.083 ( -0.362 4.395 0.000) 4.410 4.083 ( 0.362 4.395 0.000) 4.410 4.113 ( -1.847 -0.720 0.000) 1.983 4.113 ( 1.847 -0.720 0.000) 1.983 4.181 ( -0.579 -0.432 0.000) 0.722 4.181 ( 0.579 -0.432 0.000) 0.723 4.207 ( -0.202 3.323 0.000) 3.329 4.207 ( 0.202 3.323 0.000) 3.329 4.514 ( -0.368 4.559 0.000) 4.574 4.514 ( 0.368 4.559 0.000) 4.574 4.620 ( -2.134 -1.953 0.000) 2.893 4.620 ( 2.134 -1.953 0.000) 2.893 4.675 ( -1.879 -1.552 0.000) 2.437 4.675 ( 1.880 -1.552 0.000) 2.437 4.794 ( -4.319 4.135 0.000) 5.980 4.794 ( 4.319 4.135 0.000) 5.980 4.930 ( -3.561 -2.787 0.000) 4.522 4.930 ( 3.561 -2.787 0.000) 4.522 5.090 ( -0.573 -3.884 0.000) 3.926 5.090 ( 0.573 -3.884 0.000) 3.926 5.717 ( -2.260 -2.961 0.000) 3.724 5.717 ( 2.260 -2.961 0.000) 3.724 5.855 ( -1.157 -3.808 0.000) 3.980 5.855 ( 1.157 -3.808 0.000) 3.980 ======================= Grid point 15 (10/54) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 0.000 18.407 0.000) 18.407 1.184 ( 0.000 15.585 0.000) 15.585 1.197 ( 0.000 9.712 0.000) 9.712 1.243 ( 0.000 6.011 0.000) 6.011 1.258 ( 0.000 8.271 0.000) 8.271 1.304 ( 0.000 5.696 0.000) 5.696 1.372 ( 0.000 15.509 0.000) 15.509 1.409 ( 0.000 1.466 0.000) 1.466 1.579 ( 0.000 4.468 0.000) 4.468 1.580 ( 0.000 2.316 0.000) 2.316 1.616 ( 0.000 3.390 0.000) 3.390 1.658 ( 0.000 6.241 0.000) 6.241 1.827 ( 0.000 14.582 0.000) 14.582 1.860 ( 0.000 4.289 0.000) 4.289 1.995 ( 0.000 1.498 0.000) 1.498 1.995 ( 0.000 5.924 0.000) 5.924 2.009 ( 0.000 -0.758 0.000) 0.758 2.011 ( 0.000 0.457 0.000) 0.457 2.031 ( 0.000 4.762 0.000) 4.762 2.050 ( 0.000 0.061 0.000) 0.061 2.087 ( 0.000 -1.400 0.000) 1.400 2.111 ( 0.000 1.093 0.000) 1.093 2.232 ( 0.000 -0.856 0.000) 0.856 2.254 ( 0.000 5.126 0.000) 5.126 2.258 ( 0.000 0.391 0.000) 0.391 2.307 ( 0.000 1.622 0.000) 1.622 2.344 ( 0.000 4.242 0.000) 4.242 2.360 ( 0.000 4.103 0.000) 4.103 2.430 ( 0.000 0.625 0.000) 0.625 2.436 ( 0.000 3.356 0.000) 3.356 2.520 ( 0.000 4.658 0.000) 4.658 2.569 ( 0.000 1.675 0.000) 1.675 2.584 ( 0.000 1.413 0.000) 1.413 2.615 ( 0.000 3.092 0.000) 3.092 2.626 ( 0.000 -6.133 0.000) 6.133 2.789 ( 0.000 -7.408 0.000) 7.408 2.813 ( 0.000 4.712 0.000) 4.712 2.886 ( 0.000 4.425 0.000) 4.425 2.913 ( 0.000 3.598 0.000) 3.598 2.935 ( 0.000 5.100 0.000) 5.100 2.946 ( 0.000 5.770 0.000) 5.770 2.987 ( 0.000 5.495 0.000) 5.495 3.048 ( 0.000 3.967 0.000) 3.967 3.089 ( 0.000 6.378 0.000) 6.378 3.118 ( 0.000 2.075 0.000) 2.075 3.173 ( 0.000 2.188 0.000) 2.188 3.183 ( 0.000 11.736 0.000) 11.736 3.336 ( 0.000 9.158 0.000) 9.158 3.427 ( 0.000 -2.065 0.000) 2.065 3.447 ( 0.000 3.307 0.000) 3.307 3.454 ( 0.000 -2.250 0.000) 2.250 3.480 ( 0.000 -0.295 0.000) 0.295 3.557 ( 0.000 -4.445 0.000) 4.445 3.629 ( 0.000 -4.920 0.000) 4.920 3.675 ( 0.000 -1.757 0.000) 1.757 3.806 ( 0.000 -3.874 0.000) 3.874 3.935 ( 0.000 3.265 0.000) 3.265 3.937 ( 0.000 2.431 0.000) 2.431 3.952 ( 0.000 -2.524 0.000) 2.524 3.978 ( 0.000 5.524 0.000) 5.524 4.008 ( 0.000 0.703 0.000) 0.703 4.009 ( 0.000 5.160 0.000) 5.160 4.103 ( 0.000 -4.905 0.000) 4.905 4.126 ( 0.000 3.390 0.000) 3.390 4.157 ( 0.000 0.097 0.000) 0.097 4.170 ( 0.000 1.755 0.000) 1.755 4.223 ( 0.000 3.179 0.000) 3.179 4.252 ( 0.000 2.618 0.000) 2.618 4.518 ( 0.000 -1.085 0.000) 1.085 4.530 ( 0.000 -0.683 0.000) 0.683 4.573 ( 0.000 -4.974 0.000) 4.974 4.604 ( 0.000 -0.429 0.000) 0.429 4.685 ( 0.000 -1.945 0.000) 1.945 4.771 ( 0.000 -3.543 0.000) 3.543 4.775 ( 0.000 1.473 0.000) 1.473 4.778 ( 0.000 4.050 0.000) 4.050 4.895 ( 0.000 -3.703 0.000) 3.703 4.944 ( 0.000 -7.628 0.000) 7.628 4.945 ( 0.000 -4.032 0.000) 4.032 5.132 ( 0.000 -0.010 0.000) 0.010 5.634 ( 0.000 -1.324 0.000) 1.324 5.708 ( 0.000 -3.327 0.000) 3.327 5.754 ( 0.000 -2.715 0.000) 2.715 5.798 ( 0.000 -4.064 0.000) 4.064 ======================= Grid point 16 (11/54) ======================= q-point: ( 0.25 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( -3.622 14.998 0.000) 15.429 1.148 ( -4.419 11.846 0.000) 12.643 1.206 ( 0.120 10.304 0.000) 10.305 1.219 ( 2.067 10.114 0.000) 10.323 1.246 ( -1.380 10.367 0.000) 10.458 1.338 ( 1.973 9.745 0.000) 9.943 1.347 ( 0.431 10.753 0.000) 10.762 1.467 ( 3.159 1.778 0.000) 3.625 1.536 ( -4.182 1.919 0.000) 4.602 1.609 ( -0.579 3.640 0.000) 3.685 1.630 ( -3.033 4.848 0.000) 5.718 1.637 ( 3.683 4.533 0.000) 5.841 1.794 ( -2.301 4.193 0.000) 4.782 1.849 ( 1.409 8.316 0.000) 8.434 1.960 ( -1.225 1.486 0.000) 1.926 1.975 ( -1.521 5.598 0.000) 5.801 2.009 ( -0.244 12.046 0.000) 12.048 2.036 ( -0.038 3.023 0.000) 3.023 2.091 ( 4.186 -2.233 0.000) 4.745 2.097 ( 1.374 0.422 0.000) 1.437 2.120 ( 1.097 1.005 0.000) 1.488 2.134 ( 6.601 0.155 0.000) 6.603 2.210 ( -1.171 -0.240 0.000) 1.196 2.242 ( -1.233 5.192 0.000) 5.336 2.266 ( 0.177 0.720 0.000) 0.741 2.303 ( -0.826 3.860 0.000) 3.948 2.345 ( -1.063 3.184 0.000) 3.357 2.346 ( 0.805 1.681 0.000) 1.864 2.403 ( -2.451 0.023 0.000) 2.451 2.429 ( -1.682 3.160 0.000) 3.580 2.484 ( -1.192 1.677 0.000) 2.057 2.575 ( 2.415 4.265 0.000) 4.901 2.586 ( -3.628 -1.299 0.000) 3.854 2.614 ( -1.030 2.980 0.000) 3.153 2.658 ( 3.737 1.689 0.000) 4.101 2.740 ( -2.543 -0.056 0.000) 2.544 2.811 ( -1.745 -3.829 0.000) 4.208 2.847 ( -6.018 5.395 0.000) 8.083 2.889 ( 1.054 5.096 0.000) 5.204 2.898 ( 0.886 3.354 0.000) 3.469 2.985 ( -0.006 3.421 0.000) 3.421 2.991 ( -1.664 5.155 0.000) 5.417 3.055 ( 2.307 2.477 0.000) 3.385 3.122 ( 0.103 1.391 0.000) 1.395 3.149 ( 5.667 7.492 0.000) 9.394 3.187 ( 1.494 4.287 0.000) 4.540 3.203 ( 1.139 9.916 0.000) 9.981 3.325 ( -1.665 10.385 0.000) 10.518 3.425 ( -0.075 -1.918 0.000) 1.919 3.442 ( -0.731 0.825 0.000) 1.103 3.445 ( -0.327 -1.389 0.000) 1.427 3.472 ( -0.832 -0.281 0.000) 0.878 3.567 ( 1.349 -4.817 0.000) 5.002 3.625 ( -0.703 -5.008 0.000) 5.057 3.697 ( 2.168 -1.753 0.000) 2.788 3.787 ( -1.992 -3.393 0.000) 3.934 3.910 ( -1.191 2.194 0.000) 2.497 3.925 ( -1.239 2.410 0.000) 2.710 3.957 ( -1.160 5.462 0.000) 5.584 3.964 ( -0.204 3.090 0.000) 3.097 4.018 ( 2.176 -2.087 0.000) 3.015 4.044 ( 2.755 2.625 0.000) 3.805 4.090 ( -1.316 -4.159 0.000) 4.362 4.142 ( -0.792 -1.705 0.000) 1.880 4.160 ( 2.846 3.631 0.000) 4.613 4.229 ( 4.316 2.735 0.000) 5.110 4.230 ( 0.482 2.768 0.000) 2.810 4.271 ( 1.478 2.636 0.000) 3.022 4.514 ( -0.166 -1.214 0.000) 1.225 4.536 ( 0.785 -1.610 0.000) 1.791 4.551 ( -1.865 -3.216 0.000) 3.718 4.600 ( -1.172 -3.020 0.000) 3.240 4.679 ( -0.100 -0.042 0.000) 0.108 4.729 ( -2.371 1.287 0.000) 2.698 4.790 ( 1.596 0.915 0.000) 1.839 4.817 ( 2.078 -1.365 0.000) 2.487 4.881 ( -1.385 -2.895 0.000) 3.209 4.910 ( -2.056 -4.889 0.000) 5.304 4.979 ( 2.282 -5.190 0.000) 5.670 5.100 ( -3.293 -0.668 0.000) 3.360 5.643 ( 0.939 -1.547 0.000) 1.810 5.693 ( -1.392 -2.805 0.000) 3.132 5.764 ( 0.899 -3.154 0.000) 3.280 5.793 ( -0.517 -3.946 0.000) 3.979 ======================= Grid point 17 (12/54) ======================= q-point: (-0.50 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( -0.536 12.337 0.000) 12.349 1.092 ( 0.536 12.337 0.000) 12.349 1.221 ( -1.035 10.410 0.000) 10.462 1.221 ( 1.035 10.410 0.000) 10.462 1.282 ( -3.620 13.215 0.000) 13.701 1.282 ( 3.620 13.215 0.000) 13.701 1.439 ( -5.551 3.272 0.000) 6.444 1.439 ( 5.551 3.272 0.000) 6.444 1.539 ( -4.721 3.030 0.000) 5.609 1.539 ( 4.721 3.030 0.000) 5.609 1.638 ( -1.997 4.649 0.000) 5.060 1.638 ( 1.997 4.649 0.000) 5.060 1.830 ( -3.520 3.861 0.000) 5.225 1.830 ( 3.520 3.861 0.000) 5.225 1.956 ( -0.549 3.996 0.000) 4.033 1.956 ( 0.549 3.996 0.000) 4.033 2.022 ( -1.288 8.688 0.000) 8.783 2.022 ( 1.288 8.688 0.000) 8.783 2.127 ( -1.079 0.120 0.000) 1.086 2.127 ( 1.079 0.120 0.000) 1.086 2.149 ( -2.211 -0.159 0.000) 2.217 2.149 ( 2.211 -0.159 0.000) 2.217 2.228 ( -0.097 6.051 0.000) 6.052 2.228 ( 0.098 6.051 0.000) 6.052 2.281 ( -1.667 2.507 0.000) 3.011 2.281 ( 1.667 2.507 0.000) 3.011 2.353 ( -2.164 -0.549 0.000) 2.232 2.353 ( 2.164 -0.549 0.000) 2.232 2.382 ( -2.464 1.729 0.000) 3.010 2.382 ( 2.464 1.729 0.000) 3.010 2.511 ( -3.510 0.303 0.000) 3.523 2.511 ( 3.510 0.303 0.000) 3.523 2.602 ( -0.435 6.739 0.000) 6.753 2.602 ( 0.435 6.740 0.000) 6.754 2.704 ( -1.853 1.185 0.000) 2.200 2.704 ( 1.853 1.185 0.000) 2.200 2.790 ( -0.104 -1.131 0.000) 1.135 2.790 ( 0.104 -1.131 0.000) 1.135 2.913 ( -0.448 3.063 0.000) 3.095 2.913 ( 0.448 3.063 0.000) 3.095 2.964 ( -0.219 4.905 0.000) 4.910 2.964 ( 0.219 4.905 0.000) 4.910 3.105 ( -2.134 0.718 0.000) 2.252 3.105 ( 2.134 0.718 0.000) 2.252 3.204 ( -0.962 7.127 0.000) 7.191 3.204 ( 0.962 7.127 0.000) 7.191 3.262 ( -5.218 9.711 0.000) 11.024 3.262 ( 5.218 9.711 0.000) 11.024 3.428 ( -0.471 -1.469 0.000) 1.543 3.428 ( 0.471 -1.469 0.000) 1.543 3.454 ( -1.019 -0.347 0.000) 1.076 3.454 ( 1.019 -0.347 0.000) 1.076 3.600 ( -1.934 -5.003 0.000) 5.364 3.600 ( 1.934 -5.003 0.000) 5.364 3.742 ( -2.716 -2.285 0.000) 3.549 3.742 ( 2.716 -2.285 0.000) 3.549 3.904 ( -0.619 2.893 0.000) 2.958 3.904 ( 0.619 2.893 0.000) 2.958 3.954 ( -0.466 4.371 0.000) 4.395 3.954 ( 0.466 4.371 0.000) 4.395 4.061 ( -2.068 -3.650 0.000) 4.195 4.061 ( 2.068 -3.650 0.000) 4.196 4.100 ( -3.169 0.229 0.000) 3.177 4.100 ( 3.169 0.229 0.000) 3.177 4.218 ( -2.240 2.963 0.000) 3.715 4.218 ( 2.241 2.963 0.000) 3.715 4.279 ( -1.007 2.391 0.000) 2.594 4.279 ( 1.007 2.391 0.000) 2.594 4.522 ( -1.139 -1.557 0.000) 1.929 4.522 ( 1.139 -1.557 0.000) 1.929 4.563 ( -2.259 -3.744 0.000) 4.372 4.563 ( 2.259 -3.744 0.000) 4.373 4.693 ( -1.557 1.640 0.000) 2.261 4.693 ( 1.557 1.640 0.000) 2.262 4.825 ( -1.782 -1.265 0.000) 2.185 4.825 ( 1.782 -1.265 0.000) 2.185 4.875 ( -1.539 -2.856 0.000) 3.244 4.875 ( 1.539 -2.856 0.000) 3.244 5.033 ( -3.682 -2.871 0.000) 4.669 5.033 ( 3.682 -2.871 0.000) 4.669 5.665 ( -1.503 -2.107 0.000) 2.588 5.665 ( 1.503 -2.107 0.000) 2.588 5.781 ( -0.851 -3.630 0.000) 3.729 5.781 ( 0.851 -3.630 0.000) 3.729 ======================= Grid point 20 (13/54) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 0.000 6.050 0.000) 6.050 1.403 ( 0.000 9.421 0.000) 9.421 1.403 ( 0.000 7.072 0.000) 7.072 1.404 ( 0.000 6.003 0.000) 6.003 1.453 ( 0.000 4.919 0.000) 4.919 1.484 ( 0.000 11.421 0.000) 11.421 1.508 ( 0.000 15.451 0.000) 15.451 1.567 ( 0.000 5.811 0.000) 5.811 1.613 ( 0.000 1.400 0.000) 1.400 1.660 ( 0.000 3.169 0.000) 3.169 1.762 ( 0.000 3.677 0.000) 3.677 1.763 ( 0.000 9.955 0.000) 9.955 1.877 ( 0.000 -1.371 0.000) 1.371 1.928 ( 0.000 -2.906 0.000) 2.906 1.958 ( 0.000 -3.806 0.000) 3.806 2.032 ( 0.000 4.412 0.000) 4.412 2.032 ( 0.000 3.617 0.000) 3.617 2.045 ( 0.000 -2.557 0.000) 2.557 2.063 ( 0.000 0.475 0.000) 0.475 2.115 ( 0.000 2.628 0.000) 2.628 2.156 ( 0.000 4.837 0.000) 4.837 2.176 ( 0.000 6.189 0.000) 6.189 2.186 ( 0.000 -2.541 0.000) 2.541 2.295 ( 0.000 3.842 0.000) 3.842 2.299 ( 0.000 -1.239 0.000) 1.239 2.316 ( 0.000 0.457 0.000) 0.457 2.415 ( 0.000 1.421 0.000) 1.421 2.446 ( 0.000 0.053 0.000) 0.053 2.463 ( 0.000 5.146 0.000) 5.146 2.484 ( 0.000 -6.512 0.000) 6.512 2.509 ( 0.000 2.910 0.000) 2.910 2.583 ( 0.000 0.465 0.000) 0.465 2.594 ( 0.000 2.615 0.000) 2.615 2.606 ( 0.000 1.962 0.000) 1.962 2.637 ( 0.000 -5.984 0.000) 5.984 2.768 ( 0.000 10.998 0.000) 10.998 2.811 ( 0.000 -5.615 0.000) 5.615 2.933 ( 0.000 -1.119 0.000) 1.119 2.947 ( 0.000 0.980 0.000) 0.980 3.009 ( 0.000 2.648 0.000) 2.648 3.011 ( 0.000 -0.661 0.000) 0.661 3.068 ( 0.000 4.483 0.000) 4.483 3.156 ( 0.000 6.080 0.000) 6.080 3.162 ( 0.000 3.720 0.000) 3.720 3.199 ( 0.000 0.606 0.000) 0.606 3.211 ( 0.000 4.399 0.000) 4.399 3.345 ( 0.000 0.402 0.000) 0.402 3.408 ( 0.000 -1.681 0.000) 1.681 3.427 ( 0.000 1.839 0.000) 1.839 3.495 ( 0.000 0.152 0.000) 0.152 3.497 ( 0.000 10.085 0.000) 10.085 3.505 ( 0.000 2.642 0.000) 2.642 3.543 ( 0.000 -3.683 0.000) 3.683 3.629 ( 0.000 11.209 0.000) 11.209 3.660 ( 0.000 -0.218 0.000) 0.218 3.716 ( 0.000 -4.976 0.000) 4.976 3.896 ( 0.000 -2.112 0.000) 2.112 3.923 ( 0.000 -2.782 0.000) 2.782 3.931 ( 0.000 -1.303 0.000) 1.303 3.988 ( 0.000 -5.108 0.000) 5.108 4.072 ( 0.000 3.380 0.000) 3.380 4.075 ( 0.000 3.942 0.000) 3.942 4.111 ( 0.000 4.182 0.000) 4.182 4.176 ( 0.000 2.430 0.000) 2.430 4.184 ( 0.000 2.074 0.000) 2.074 4.213 ( 0.000 1.379 0.000) 1.379 4.301 ( 0.000 3.265 0.000) 3.265 4.305 ( 0.000 5.339 0.000) 5.339 4.480 ( 0.000 -3.957 0.000) 3.957 4.487 ( 0.000 -2.196 0.000) 2.196 4.508 ( 0.000 -1.685 0.000) 1.685 4.540 ( 0.000 -4.133 0.000) 4.133 4.669 ( 0.000 -1.176 0.000) 1.176 4.702 ( 0.000 -3.367 0.000) 3.367 4.737 ( 0.000 -6.410 0.000) 6.410 4.784 ( 0.000 -5.789 0.000) 5.789 4.827 ( 0.000 -0.475 0.000) 0.475 4.833 ( 0.000 -2.191 0.000) 2.191 4.854 ( 0.000 -4.894 0.000) 4.894 5.046 ( 0.000 -8.039 0.000) 8.039 5.620 ( 0.000 -0.024 0.000) 0.024 5.660 ( 0.000 -1.441 0.000) 1.441 5.706 ( 0.000 -2.192 0.000) 2.192 5.723 ( 0.000 -3.415 0.000) 3.415 ======================= Grid point 21 (14/54) ======================= q-point: ( 0.25 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( -3.310 8.764 0.000) 9.368 1.342 ( -1.697 7.354 0.000) 7.547 1.421 ( 1.253 6.670 0.000) 6.787 1.428 ( 0.966 6.751 0.000) 6.820 1.443 ( -1.018 10.184 0.000) 10.235 1.472 ( -2.365 10.576 0.000) 10.838 1.551 ( 3.957 6.119 0.000) 7.287 1.554 ( -1.299 7.888 0.000) 7.995 1.580 ( -1.538 4.162 0.000) 4.437 1.711 ( 3.337 3.077 0.000) 4.539 1.729 ( -3.073 4.689 0.000) 5.606 1.751 ( -1.467 9.654 0.000) 9.765 1.846 ( 0.465 0.785 0.000) 0.912 1.921 ( -0.685 -0.622 0.000) 0.925 2.010 ( -1.694 2.880 0.000) 3.341 2.022 ( 0.180 -2.432 0.000) 2.439 2.051 ( 0.936 -0.681 0.000) 1.157 2.054 ( 1.879 -0.132 0.000) 1.883 2.110 ( 5.211 -1.671 0.000) 5.473 2.118 ( 2.873 0.904 0.000) 3.011 2.157 ( -0.310 4.913 0.000) 4.923 2.188 ( 0.386 -0.897 0.000) 0.977 2.208 ( 2.454 6.521 0.000) 6.967 2.289 ( -1.219 0.387 0.000) 1.279 2.290 ( -0.402 3.129 0.000) 3.154 2.301 ( -2.022 -3.219 0.000) 3.801 2.398 ( -0.590 1.666 0.000) 1.767 2.422 ( -1.059 1.576 0.000) 1.899 2.439 ( -2.291 4.548 0.000) 5.093 2.497 ( -2.238 3.163 0.000) 3.875 2.508 ( -2.652 1.221 0.000) 2.920 2.516 ( 1.440 -4.623 0.000) 4.842 2.631 ( 2.562 0.553 0.000) 2.621 2.660 ( 1.982 -4.661 0.000) 5.065 2.663 ( 2.729 -0.041 0.000) 2.729 2.737 ( -5.299 -4.304 0.000) 6.827 2.784 ( 1.473 9.726 0.000) 9.837 2.927 ( -1.347 -0.157 0.000) 1.356 2.928 ( -0.302 0.274 0.000) 0.408 2.955 ( -4.343 2.574 0.000) 5.049 3.065 ( 3.317 2.234 0.000) 3.999 3.069 ( -0.257 3.452 0.000) 3.461 3.106 ( -3.038 5.261 0.000) 6.075 3.149 ( -1.427 3.657 0.000) 3.926 3.257 ( 4.593 1.645 0.000) 4.879 3.281 ( 5.991 3.959 0.000) 7.181 3.342 ( -0.481 -0.052 0.000) 0.483 3.417 ( 0.503 -1.455 0.000) 1.540 3.437 ( 1.203 3.123 0.000) 3.347 3.477 ( -1.208 4.779 0.000) 4.930 3.498 ( -0.810 2.493 0.000) 2.621 3.500 ( -0.472 4.208 0.000) 4.234 3.541 ( -0.104 -2.760 0.000) 2.762 3.592 ( -3.108 9.329 0.000) 9.833 3.674 ( 0.932 -0.446 0.000) 1.033 3.708 ( -0.826 -4.382 0.000) 4.459 3.894 ( -0.009 -1.572 0.000) 1.572 3.916 ( -0.763 -2.300 0.000) 2.424 3.947 ( 1.439 -2.548 0.000) 2.926 3.985 ( -0.385 -5.103 0.000) 5.118 4.056 ( -1.011 4.136 0.000) 4.258 4.067 ( -0.917 4.422 0.000) 4.516 4.124 ( 1.378 3.766 0.000) 4.010 4.164 ( -0.540 2.869 0.000) 2.919 4.213 ( 2.684 1.758 0.000) 3.208 4.259 ( 3.433 0.488 0.000) 3.468 4.290 ( -0.831 3.552 0.000) 3.648 4.317 ( 0.372 2.877 0.000) 2.901 4.479 ( -0.410 -2.166 0.000) 2.204 4.480 ( 0.175 -3.177 0.000) 3.182 4.506 ( -0.442 -1.771 0.000) 1.825 4.523 ( -1.740 -3.764 0.000) 4.147 4.679 ( 0.985 -1.019 0.000) 1.418 4.703 ( 0.047 -2.833 0.000) 2.834 4.738 ( 0.159 -6.366 0.000) 6.368 4.770 ( -1.399 -5.583 0.000) 5.755 4.826 ( -0.085 -1.170 0.000) 1.173 4.830 ( -0.269 -2.353 0.000) 2.369 4.880 ( 2.824 -4.837 0.000) 5.601 5.017 ( -3.089 -7.291 0.000) 7.918 5.625 ( 0.526 -0.187 0.000) 0.558 5.653 ( -0.709 -1.156 0.000) 1.356 5.710 ( 0.334 -2.429 0.000) 2.452 5.721 ( -0.210 -3.262 0.000) 3.268 ======================= Grid point 22 (15/54) ======================= q-point: (-0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( -0.765 9.706 0.000) 9.736 1.315 ( 0.766 9.706 0.000) 9.736 1.418 ( -0.206 9.068 0.000) 9.071 1.418 ( 0.206 9.068 0.000) 9.071 1.461 ( -0.854 3.673 0.000) 3.771 1.461 ( 0.854 3.673 0.000) 3.771 1.537 ( -0.315 8.914 0.000) 8.920 1.537 ( 0.315 8.914 0.000) 8.920 1.652 ( -5.049 6.920 0.000) 8.566 1.652 ( 5.049 6.920 0.000) 8.566 1.738 ( -0.292 5.906 0.000) 5.913 1.738 ( 0.292 5.906 0.000) 5.913 1.888 ( -2.927 0.973 0.000) 3.084 1.888 ( 2.927 0.973 0.000) 3.084 2.005 ( -1.102 0.449 0.000) 1.190 2.005 ( 1.102 0.449 0.000) 1.190 2.079 ( -0.043 -2.893 0.000) 2.893 2.079 ( 0.043 -2.893 0.000) 2.893 2.123 ( -2.792 3.655 0.000) 4.599 2.123 ( 2.792 3.655 0.000) 4.600 2.202 ( -1.611 2.553 0.000) 3.019 2.202 ( 1.611 2.553 0.000) 3.019 2.248 ( -3.905 -1.861 0.000) 4.326 2.248 ( 3.905 -1.861 0.000) 4.326 2.290 ( -0.660 0.781 0.000) 1.022 2.290 ( 0.660 0.781 0.000) 1.022 2.408 ( -0.859 4.364 0.000) 4.448 2.408 ( 0.859 4.364 0.000) 4.448 2.424 ( -2.828 1.426 0.000) 3.167 2.424 ( 2.828 1.426 0.000) 3.167 2.513 ( -0.903 -0.583 0.000) 1.075 2.513 ( 0.903 -0.583 0.000) 1.075 2.665 ( -1.404 -3.511 0.000) 3.782 2.665 ( 1.404 -3.511 0.000) 3.782 2.691 ( -0.497 -2.477 0.000) 2.526 2.691 ( 0.497 -2.477 0.000) 2.526 2.844 ( -5.158 8.427 0.000) 9.880 2.844 ( 5.158 8.427 0.000) 9.880 2.930 ( -0.376 -0.768 0.000) 0.855 2.930 ( 0.376 -0.768 0.000) 0.855 3.070 ( -0.809 4.412 0.000) 4.485 3.070 ( 0.809 4.412 0.000) 4.485 3.115 ( -2.331 3.131 0.000) 3.904 3.115 ( 2.331 3.131 0.000) 3.904 3.319 ( -2.313 0.783 0.000) 2.442 3.319 ( 2.313 0.783 0.000) 2.442 3.388 ( -4.457 1.733 0.000) 4.782 3.388 ( 4.457 1.733 0.000) 4.782 3.471 ( -2.391 5.270 0.000) 5.787 3.471 ( 2.391 5.270 0.000) 5.787 3.477 ( -1.153 1.883 0.000) 2.208 3.477 ( 1.153 1.883 0.000) 2.208 3.548 ( -1.267 2.802 0.000) 3.075 3.548 ( 1.267 2.802 0.000) 3.075 3.691 ( -0.966 -2.789 0.000) 2.952 3.691 ( 0.966 -2.789 0.000) 2.952 3.901 ( -0.738 -1.640 0.000) 1.799 3.901 ( 0.738 -1.640 0.000) 1.799 3.972 ( -1.145 -4.277 0.000) 4.428 3.972 ( 1.146 -4.277 0.000) 4.428 4.051 ( -0.522 4.718 0.000) 4.747 4.051 ( 0.522 4.718 0.000) 4.747 4.149 ( -1.196 3.393 0.000) 3.597 4.149 ( 1.196 3.393 0.000) 3.597 4.264 ( -2.356 1.902 0.000) 3.028 4.264 ( 2.356 1.902 0.000) 3.028 4.306 ( -1.654 0.829 0.000) 1.850 4.306 ( 1.654 0.829 0.000) 1.850 4.487 ( -0.763 -1.917 0.000) 2.063 4.487 ( 0.763 -1.917 0.000) 2.063 4.494 ( -0.108 -2.876 0.000) 2.878 4.494 ( 0.109 -2.876 0.000) 2.878 4.698 ( -0.810 -1.350 0.000) 1.574 4.698 ( 0.810 -1.350 0.000) 1.574 4.746 ( -0.929 -6.174 0.000) 6.244 4.746 ( 0.929 -6.174 0.000) 6.244 4.826 ( -0.148 -2.023 0.000) 2.028 4.826 ( 0.148 -2.023 0.000) 2.028 4.947 ( -4.278 -5.756 0.000) 7.172 4.947 ( 4.278 -5.756 0.000) 7.172 5.638 ( -0.836 -0.622 0.000) 1.042 5.638 ( 0.836 -0.622 0.000) 1.042 5.716 ( -0.349 -2.876 0.000) 2.897 5.716 ( 0.349 -2.876 0.000) 2.897 ======================= Grid point 25 (16/54) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 0.000 3.026 0.000) 3.026 1.477 ( 0.000 1.267 0.000) 1.267 1.496 ( 0.000 2.617 0.000) 2.617 1.502 ( 0.000 2.411 0.000) 2.411 1.632 ( 0.000 7.501 0.000) 7.501 1.634 ( 0.000 3.271 0.000) 3.271 1.670 ( 0.000 6.565 0.000) 6.565 1.698 ( 0.000 1.164 0.000) 1.164 1.701 ( 0.000 6.385 0.000) 6.385 1.775 ( 0.000 8.343 0.000) 8.343 1.785 ( 0.000 -2.787 0.000) 2.787 1.834 ( 0.000 -1.106 0.000) 1.106 1.848 ( 0.000 -3.021 0.000) 3.021 1.905 ( 0.000 -1.446 0.000) 1.446 1.912 ( 0.000 6.709 0.000) 6.709 1.947 ( 0.000 -4.838 0.000) 4.838 2.025 ( 0.000 -6.338 0.000) 6.338 2.048 ( 0.000 -4.086 0.000) 4.086 2.125 ( 0.000 1.119 0.000) 1.119 2.151 ( 0.000 6.864 0.000) 6.864 2.151 ( 0.000 -1.288 0.000) 1.288 2.221 ( 0.000 0.604 0.000) 0.604 2.268 ( 0.000 -0.044 0.000) 0.044 2.310 ( 0.000 -2.485 0.000) 2.485 2.322 ( 0.000 5.223 0.000) 5.223 2.357 ( 0.000 -2.586 0.000) 2.586 2.409 ( 0.000 6.526 0.000) 6.526 2.437 ( 0.000 3.641 0.000) 3.641 2.468 ( 0.000 2.515 0.000) 2.515 2.504 ( 0.000 -1.979 0.000) 1.979 2.541 ( 0.000 -3.979 0.000) 3.979 2.556 ( 0.000 3.215 0.000) 3.215 2.610 ( 0.000 -1.220 0.000) 1.220 2.634 ( 0.000 3.129 0.000) 3.129 2.634 ( 0.000 -11.197 0.000) 11.197 2.654 ( 0.000 2.037 0.000) 2.037 2.881 ( 0.000 -1.362 0.000) 1.362 2.939 ( 0.000 -5.306 0.000) 5.306 2.947 ( 0.000 3.514 0.000) 3.514 2.961 ( 0.000 0.406 0.000) 0.406 3.080 ( 0.000 5.660 0.000) 5.660 3.165 ( 0.000 4.681 0.000) 4.681 3.172 ( 0.000 -3.040 0.000) 3.040 3.220 ( 0.000 0.362 0.000) 0.362 3.248 ( 0.000 5.085 0.000) 5.085 3.306 ( 0.000 2.452 0.000) 2.452 3.328 ( 0.000 -0.527 0.000) 0.527 3.344 ( 0.000 -2.706 0.000) 2.706 3.463 ( 0.000 1.030 0.000) 1.030 3.482 ( 0.000 -2.279 0.000) 2.279 3.551 ( 0.000 3.928 0.000) 3.928 3.557 ( 0.000 2.402 0.000) 2.402 3.615 ( 0.000 -1.646 0.000) 1.646 3.620 ( 0.000 -4.328 0.000) 4.328 3.726 ( 0.000 7.561 0.000) 7.561 3.779 ( 0.000 2.972 0.000) 2.972 3.875 ( 0.000 -1.357 0.000) 1.357 3.877 ( 0.000 0.181 0.000) 0.181 3.900 ( 0.000 -1.784 0.000) 1.784 3.901 ( 0.000 -3.609 0.000) 3.609 4.144 ( 0.000 2.623 0.000) 2.623 4.148 ( 0.000 4.520 0.000) 4.520 4.162 ( 0.000 0.892 0.000) 0.892 4.206 ( 0.000 -0.437 0.000) 0.437 4.213 ( 0.000 1.076 0.000) 1.076 4.227 ( 0.000 0.029 0.000) 0.029 4.398 ( 0.000 6.057 0.000) 6.057 4.418 ( 0.000 4.697 0.000) 4.697 4.439 ( 0.000 0.162 0.000) 0.162 4.449 ( 0.000 -0.767 0.000) 0.767 4.469 ( 0.000 -1.632 0.000) 1.632 4.472 ( 0.000 -2.618 0.000) 2.618 4.608 ( 0.000 -4.455 0.000) 4.455 4.611 ( 0.000 -3.827 0.000) 3.827 4.628 ( 0.000 -4.241 0.000) 4.241 4.647 ( 0.000 -6.468 0.000) 6.468 4.795 ( 0.000 -0.625 0.000) 0.625 4.806 ( 0.000 -1.180 0.000) 1.180 4.822 ( 0.000 0.254 0.000) 0.254 4.879 ( 0.000 -6.548 0.000) 6.548 5.632 ( 0.000 1.186 0.000) 1.186 5.650 ( 0.000 0.343 0.000) 0.343 5.667 ( 0.000 -2.287 0.000) 2.287 5.669 ( 0.000 -1.502 0.000) 1.502 ======================= Grid point 26 (17/54) ======================= q-point: ( 0.25 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( -0.558 3.495 0.000) 3.540 1.479 ( -1.843 4.300 0.000) 4.678 1.479 ( 0.029 0.313 0.000) 0.314 1.500 ( -0.449 1.589 0.000) 1.651 1.575 ( -1.193 5.371 0.000) 5.502 1.654 ( 1.463 0.627 0.000) 1.592 1.665 ( -1.726 7.619 0.000) 7.813 1.721 ( -2.279 5.757 0.000) 6.192 1.734 ( 3.364 7.842 0.000) 8.533 1.778 ( 4.431 6.254 0.000) 7.665 1.804 ( -0.801 2.693 0.000) 2.810 1.837 ( 1.037 -0.631 0.000) 1.214 1.845 ( -0.302 -3.563 0.000) 3.576 1.896 ( -1.180 3.996 0.000) 4.166 1.930 ( 1.390 -5.530 0.000) 5.702 2.004 ( -3.586 -4.298 0.000) 5.597 2.005 ( 4.407 -2.878 0.000) 5.264 2.046 ( 5.037 -6.093 0.000) 7.905 2.129 ( -2.327 6.033 0.000) 6.466 2.130 ( 0.892 2.013 0.000) 2.202 2.168 ( 1.675 -1.502 0.000) 2.250 2.218 ( -1.319 -2.047 0.000) 2.436 2.265 ( -2.794 2.000 0.000) 3.436 2.299 ( 0.519 1.455 0.000) 1.545 2.347 ( 1.291 6.811 0.000) 6.932 2.393 ( 0.590 -0.348 0.000) 0.686 2.398 ( -1.135 6.534 0.000) 6.632 2.414 ( 1.606 -3.542 0.000) 3.889 2.480 ( 1.589 3.761 0.000) 4.083 2.490 ( -1.991 -0.389 0.000) 2.029 2.517 ( -3.079 1.310 0.000) 3.346 2.558 ( -1.898 -7.686 0.000) 7.917 2.574 ( -3.178 0.851 0.000) 3.290 2.580 ( -0.249 -7.412 0.000) 7.416 2.606 ( -2.629 0.752 0.000) 2.734 2.664 ( -0.432 -1.406 0.000) 1.471 2.898 ( 1.435 -0.408 0.000) 1.492 2.935 ( -1.119 1.634 0.000) 1.980 2.937 ( -0.152 -3.164 0.000) 3.168 2.939 ( -0.698 1.420 0.000) 1.582 3.138 ( 4.158 5.099 0.000) 6.579 3.167 ( 0.263 5.138 0.000) 5.145 3.196 ( -0.162 1.964 0.000) 1.971 3.217 ( -0.485 1.291 0.000) 1.379 3.257 ( 2.776 1.415 0.000) 3.116 3.321 ( -0.550 -0.737 0.000) 0.919 3.325 ( 1.316 -0.597 0.000) 1.445 3.340 ( -0.321 -3.496 0.000) 3.511 3.487 ( 2.689 1.709 0.000) 3.187 3.514 ( 3.756 0.509 0.000) 3.790 3.548 ( -0.377 4.122 0.000) 4.139 3.560 ( 0.606 2.182 0.000) 2.265 3.614 ( -0.196 -1.318 0.000) 1.332 3.621 ( 0.069 -4.145 0.000) 4.146 3.686 ( -4.051 5.972 0.000) 7.216 3.734 ( -4.785 2.273 0.000) 5.297 3.876 ( 0.107 -1.034 0.000) 1.040 3.877 ( 0.010 0.100 0.000) 0.100 3.898 ( -0.084 -3.296 0.000) 3.297 3.900 ( 0.029 -2.063 0.000) 2.063 4.144 ( -0.216 4.656 0.000) 4.661 4.145 ( 0.004 2.952 0.000) 2.952 4.168 ( 0.783 0.604 0.000) 0.989 4.201 ( -0.484 -0.284 0.000) 0.561 4.239 ( 2.658 1.177 0.000) 2.907 4.259 ( 3.063 -0.471 0.000) 3.099 4.366 ( -3.161 3.582 0.000) 4.777 4.384 ( -3.056 2.059 0.000) 3.685 4.451 ( 1.107 0.495 0.000) 1.213 4.458 ( 0.626 1.285 0.000) 1.429 4.471 ( -0.137 -1.383 0.000) 1.390 4.478 ( 0.287 -0.084 0.000) 0.299 4.608 ( 0.258 -4.401 0.000) 4.409 4.620 ( 0.752 -4.542 0.000) 4.604 4.626 ( -0.323 -4.836 0.000) 4.847 4.642 ( -0.465 -5.721 0.000) 5.740 4.798 ( 0.308 -0.326 0.000) 0.448 4.816 ( 1.113 -1.860 0.000) 2.168 4.817 ( -0.578 0.358 0.000) 0.680 4.869 ( -1.094 -5.722 0.000) 5.826 5.635 ( 0.252 1.092 0.000) 1.121 5.647 ( -0.293 0.508 0.000) 0.587 5.667 ( 0.063 -2.187 0.000) 2.188 5.669 ( -0.008 -1.643 0.000) 1.643 ======================= Grid point 27 (18/54) ======================= q-point: (-0.50 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( -0.934 3.963 0.000) 4.072 1.450 ( 0.934 3.963 0.000) 4.072 1.484 ( -0.754 0.103 0.000) 0.761 1.484 ( 0.754 0.103 0.000) 0.761 1.604 ( -3.593 8.552 0.000) 9.276 1.604 ( 3.593 8.552 0.000) 9.276 1.696 ( -2.068 2.716 0.000) 3.414 1.696 ( 2.068 2.716 0.000) 3.414 1.775 ( -1.722 5.556 0.000) 5.816 1.775 ( 1.722 5.556 0.000) 5.816 1.827 ( -1.613 2.320 0.000) 2.826 1.827 ( 1.613 2.320 0.000) 2.826 1.872 ( -2.020 -0.731 0.000) 2.149 1.872 ( 2.020 -0.731 0.000) 2.149 1.957 ( -1.536 -5.221 0.000) 5.442 1.957 ( 1.536 -5.221 0.000) 5.442 2.072 ( -4.207 3.308 0.000) 5.352 2.072 ( 4.207 3.308 0.000) 5.352 2.172 ( -4.523 1.800 0.000) 4.868 2.172 ( 4.523 1.800 0.000) 4.868 2.177 ( -4.196 -3.386 0.000) 5.392 2.177 ( 4.196 -3.386 0.000) 5.392 2.231 ( -7.180 -2.545 0.000) 7.618 2.231 ( 7.180 -2.545 0.000) 7.618 2.372 ( -1.689 6.605 0.000) 6.817 2.372 ( 1.689 6.605 0.000) 6.817 2.429 ( -3.940 2.148 0.000) 4.488 2.429 ( 3.940 2.148 0.000) 4.488 2.469 ( -2.810 -2.511 0.000) 3.769 2.469 ( 2.811 -2.511 0.000) 3.769 2.521 ( -2.407 2.737 0.000) 3.644 2.521 ( 2.407 2.737 0.000) 3.644 2.547 ( -3.115 -4.721 0.000) 5.656 2.547 ( 3.115 -4.721 0.000) 5.656 2.630 ( -3.006 -4.448 0.000) 5.369 2.630 ( 3.006 -4.448 0.000) 5.369 2.920 ( -0.906 0.445 0.000) 1.009 2.920 ( 0.906 0.445 0.000) 1.009 2.934 ( -0.069 0.241 0.000) 0.251 2.934 ( 0.069 0.241 0.000) 0.251 3.178 ( -1.008 5.514 0.000) 5.605 3.178 ( 1.008 5.514 0.000) 5.605 3.195 ( -2.128 3.560 0.000) 4.147 3.195 ( 2.128 3.560 0.000) 4.147 3.304 ( -1.690 -1.105 0.000) 2.019 3.304 ( 1.690 -1.105 0.000) 2.019 3.337 ( -0.120 -3.946 0.000) 3.948 3.337 ( 0.120 -3.946 0.000) 3.948 3.535 ( -1.446 4.474 0.000) 4.701 3.535 ( 1.446 4.474 0.000) 4.701 3.586 ( -3.801 4.190 0.000) 5.657 3.586 ( 3.801 4.190 0.000) 5.657 3.621 ( -4.034 1.036 0.000) 4.165 3.621 ( 4.034 1.036 0.000) 4.165 3.630 ( -3.531 -3.021 0.000) 4.647 3.630 ( 3.531 -3.021 0.000) 4.647 3.877 ( -0.006 -0.336 0.000) 0.336 3.877 ( 0.006 -0.336 0.000) 0.336 3.900 ( -0.120 -2.655 0.000) 2.658 3.900 ( 0.120 -2.655 0.000) 2.658 4.143 ( -0.094 4.042 0.000) 4.043 4.143 ( 0.094 4.042 0.000) 4.043 4.187 ( -1.054 -0.118 0.000) 1.061 4.187 ( 1.054 -0.118 0.000) 1.061 4.300 ( -3.875 1.737 0.000) 4.246 4.300 ( 3.875 1.737 0.000) 4.246 4.322 ( -3.691 0.139 0.000) 3.694 4.322 ( 3.691 0.139 0.000) 3.694 4.467 ( -0.250 0.821 0.000) 0.858 4.467 ( 0.250 0.821 0.000) 0.858 4.471 ( -0.851 0.623 0.000) 1.054 4.471 ( 0.851 0.622 0.000) 1.054 4.617 ( -0.604 -5.089 0.000) 5.125 4.617 ( 0.604 -5.089 0.000) 5.125 4.633 ( -0.581 -4.888 0.000) 4.922 4.633 ( 0.581 -4.888 0.000) 4.922 4.806 ( -0.573 0.230 0.000) 0.618 4.806 ( 0.573 0.230 0.000) 0.618 4.842 ( -1.668 -3.748 0.000) 4.103 4.842 ( 1.668 -3.748 0.000) 4.103 5.641 ( -0.376 0.832 0.000) 0.914 5.641 ( 0.376 0.832 0.000) 0.914 5.668 ( -0.060 -1.933 0.000) 1.934 5.668 ( 0.060 -1.933 0.000) 1.934 ======================= Grid point 55 (19/54) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.301 ( 0.000 0.000 16.855) 16.855 0.367 ( 0.000 0.000 20.443) 20.443 0.537 ( 0.000 0.000 29.216) 29.216 0.832 ( 0.000 0.000 -11.182) 11.182 0.910 ( 0.000 0.000 8.217) 8.217 0.981 ( 0.000 0.000 -7.827) 7.827 1.061 ( 0.000 0.000 -3.917) 3.917 1.166 ( 0.000 0.000 3.621) 3.621 1.172 ( 0.000 0.000 -3.384) 3.384 1.185 ( 0.000 0.000 2.398) 2.398 1.219 ( 0.000 0.000 -5.667) 5.667 1.508 ( 0.000 0.000 -3.332) 3.332 1.580 ( 0.000 0.000 -7.858) 7.858 1.582 ( 0.000 0.000 7.691) 7.691 1.610 ( 0.000 0.000 -13.152) 13.152 1.692 ( 0.000 0.000 1.866) 1.866 1.819 ( 0.000 0.000 0.315) 0.315 1.908 ( 0.000 0.000 7.972) 7.972 1.941 ( 0.000 0.000 -5.093) 5.093 1.978 ( 0.000 0.000 5.507) 5.507 2.084 ( 0.000 0.000 0.244) 0.244 2.113 ( 0.000 0.000 -5.215) 5.215 2.118 ( 0.000 0.000 0.519) 0.519 2.143 ( 0.000 0.000 -2.872) 2.872 2.158 ( 0.000 0.000 9.730) 9.730 2.241 ( 0.000 0.000 3.945) 3.945 2.247 ( 0.000 0.000 -3.474) 3.474 2.281 ( 0.000 0.000 3.524) 3.524 2.312 ( 0.000 0.000 0.593) 0.593 2.341 ( 0.000 0.000 -2.845) 2.845 2.396 ( 0.000 0.000 -3.873) 3.873 2.470 ( 0.000 0.000 0.673) 0.673 2.473 ( 0.000 0.000 -3.007) 3.007 2.487 ( 0.000 0.000 -3.698) 3.698 2.515 ( 0.000 0.000 -1.656) 1.656 2.557 ( 0.000 0.000 0.366) 0.366 2.569 ( 0.000 0.000 -0.322) 0.322 2.604 ( 0.000 0.000 1.035) 1.035 2.672 ( 0.000 0.000 2.207) 2.207 2.737 ( 0.000 0.000 2.074) 2.074 2.772 ( 0.000 0.000 -5.169) 5.169 2.811 ( 0.000 0.000 5.073) 5.073 2.908 ( 0.000 0.000 -6.053) 6.053 3.045 ( 0.000 0.000 4.281) 4.281 3.105 ( 0.000 0.000 -1.209) 1.209 3.182 ( 0.000 0.000 -8.557) 8.557 3.237 ( 0.000 0.000 2.515) 2.515 3.337 ( 0.000 0.000 -3.278) 3.278 3.484 ( 0.000 0.000 1.025) 1.025 3.511 ( 0.000 0.000 2.644) 2.644 3.546 ( 0.000 0.000 -2.093) 2.093 3.559 ( 0.000 0.000 -0.453) 0.453 3.580 ( 0.000 0.000 2.867) 2.867 3.603 ( 0.000 0.000 0.687) 0.687 3.603 ( 0.000 0.000 0.328) 0.328 3.625 ( 0.000 0.000 2.588) 2.588 3.864 ( 0.000 0.000 -1.735) 1.735 3.893 ( 0.000 0.000 0.014) 0.014 3.897 ( 0.000 0.000 -0.278) 0.278 3.914 ( 0.000 0.000 -2.932) 2.932 3.916 ( 0.000 0.000 0.588) 0.588 3.930 ( 0.000 0.000 -0.161) 0.161 3.999 ( 0.000 0.000 2.332) 2.332 4.003 ( 0.000 0.000 3.562) 3.562 4.143 ( 0.000 0.000 1.730) 1.730 4.177 ( 0.000 0.000 0.124) 0.124 4.239 ( 0.000 0.000 0.185) 0.185 4.249 ( 0.000 0.000 -0.255) 0.255 4.279 ( 0.000 0.000 0.346) 0.346 4.294 ( 0.000 0.000 -0.351) 0.351 4.314 ( 0.000 0.000 -0.070) 0.070 4.378 ( 0.000 0.000 -2.739) 2.739 4.627 ( 0.000 0.000 1.741) 1.741 4.680 ( 0.000 0.000 -0.846) 0.846 4.836 ( 0.000 0.000 0.427) 0.427 4.840 ( 0.000 0.000 0.258) 0.258 4.933 ( 0.000 0.000 2.964) 2.964 5.036 ( 0.000 0.000 -1.145) 1.145 5.222 ( 0.000 0.000 -1.946) 1.946 5.238 ( 0.000 0.000 -2.013) 2.013 5.832 ( 0.000 0.000 1.194) 1.194 5.883 ( 0.000 0.000 -0.793) 0.793 5.912 ( 0.000 0.000 1.450) 1.450 5.971 ( 0.000 0.000 -1.299) 1.299 ======================= Grid point 56 (20/54) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( 11.221 0.000 9.736) 14.856 0.494 ( 11.980 0.000 14.268) 18.630 0.704 ( 6.408 0.000 14.796) 16.124 0.762 ( 4.339 0.000 -0.479) 4.366 0.919 ( -7.870 0.000 1.561) 8.023 0.930 ( -5.937 0.000 4.631) 7.530 0.975 ( -6.893 0.000 5.489) 8.812 1.066 ( 2.009 0.000 -10.161) 10.358 1.164 ( -1.379 0.000 -5.275) 5.452 1.277 ( 11.599 0.000 -0.731) 11.622 1.395 ( 7.591 0.000 -2.823) 8.099 1.522 ( -0.055 0.000 -3.903) 3.903 1.589 ( 0.943 0.000 6.660) 6.727 1.592 ( -1.071 0.000 -7.220) 7.299 1.612 ( 0.140 0.000 -8.781) 8.782 1.666 ( -2.482 0.000 2.538) 3.550 1.796 ( -8.302 0.000 5.189) 9.790 1.848 ( 2.764 0.000 -0.357) 2.787 1.905 ( -7.920 0.000 3.283) 8.574 1.932 ( -1.118 0.000 -4.194) 4.341 2.070 ( -2.439 0.000 7.114) 7.520 2.090 ( 0.770 0.000 0.609) 0.982 2.117 ( -1.577 0.000 1.800) 2.393 2.121 ( 0.602 0.000 -4.189) 4.232 2.137 ( -0.916 0.000 -0.771) 1.198 2.167 ( -4.830 0.000 1.334) 5.011 2.248 ( 1.019 0.000 1.730) 2.008 2.295 ( -1.228 0.000 -4.884) 5.035 2.303 ( -1.070 0.000 0.062) 1.072 2.341 ( -0.474 0.000 -2.008) 2.063 2.425 ( 0.059 0.000 -5.070) 5.071 2.478 ( 0.839 0.000 0.640) 1.055 2.486 ( 4.692 0.000 -3.204) 5.681 2.512 ( -0.500 0.000 -1.054) 1.166 2.552 ( 2.155 0.000 -5.163) 5.595 2.558 ( 0.158 0.000 0.193) 0.249 2.568 ( -0.160 0.000 -0.304) 0.343 2.603 ( -2.044 0.000 -3.525) 4.075 2.627 ( -1.381 0.000 1.341) 1.925 2.697 ( -3.625 0.000 -1.685) 3.997 2.795 ( 1.925 0.000 7.837) 8.070 2.836 ( 3.690 0.000 0.371) 3.709 2.967 ( -1.268 0.000 6.347) 6.472 3.022 ( 4.841 0.000 -4.713) 6.757 3.166 ( 0.584 0.000 -4.139) 4.180 3.188 ( 2.916 0.000 1.187) 3.148 3.241 ( -0.593 0.000 -1.395) 1.516 3.307 ( -2.442 0.000 -1.621) 2.931 3.495 ( 1.158 0.000 0.757) 1.383 3.513 ( 0.730 0.000 2.271) 2.385 3.541 ( -0.682 0.000 -1.462) 1.613 3.562 ( -0.625 0.000 1.389) 1.523 3.580 ( 1.082 0.000 -0.032) 1.082 3.597 ( -0.207 0.000 0.486) 0.528 3.604 ( -0.179 0.000 0.183) 0.256 3.631 ( 0.687 0.000 0.735) 1.006 3.861 ( 0.694 0.000 0.323) 0.765 3.873 ( -1.154 0.000 0.130) 1.161 3.893 ( 0.087 0.000 0.100) 0.133 3.899 ( 0.069 0.000 -0.268) 0.277 3.915 ( 0.050 0.000 0.489) 0.492 3.927 ( -0.283 0.000 -0.146) 0.318 3.960 ( -1.534 0.000 4.108) 4.385 4.013 ( -2.180 0.000 2.693) 3.465 4.166 ( 3.112 0.000 0.737) 3.198 4.247 ( 0.771 0.000 0.120) 0.780 4.254 ( 0.546 0.000 -0.210) 0.585 4.262 ( 0.765 0.000 -4.265) 4.333 4.274 ( -0.479 0.000 0.284) 0.557 4.287 ( -0.772 0.000 -0.294) 0.826 4.346 ( 4.076 0.000 -4.310) 5.932 4.387 ( 0.748 0.000 -3.009) 3.101 4.658 ( 3.325 0.000 1.839) 3.800 4.715 ( 2.913 0.000 -1.240) 3.166 4.812 ( -2.956 0.000 1.007) 3.123 4.820 ( -2.058 0.000 0.451) 2.107 4.959 ( 2.944 0.000 2.436) 3.821 5.070 ( 1.402 0.000 -3.939) 4.181 5.192 ( -0.944 0.000 -2.855) 3.007 5.244 ( -0.524 0.000 -4.698) 4.727 5.827 ( 0.044 0.000 2.972) 2.972 5.868 ( -1.427 0.000 0.896) 1.685 5.926 ( 1.244 0.000 0.058) 1.245 5.965 ( -0.668 0.000 -1.197) 1.371 ======================= Grid point 57 (21/54) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( -13.523 0.000 3.961) 14.092 0.642 ( 13.523 0.000 3.961) 14.092 0.726 ( -12.834 0.000 7.617) 14.924 0.726 ( 12.834 0.000 7.617) 14.924 0.784 ( -7.512 0.000 3.528) 8.299 0.784 ( 7.512 0.000 3.528) 8.299 1.120 ( -3.299 0.000 -8.846) 9.441 1.120 ( 3.299 0.000 -8.846) 9.441 1.209 ( -20.727 0.000 8.105) 22.256 1.209 ( 20.727 0.000 8.105) 22.256 1.501 ( -5.868 0.000 1.106) 5.971 1.501 ( 5.868 0.000 1.106) 5.971 1.603 ( -3.277 0.000 -7.326) 8.026 1.603 ( 3.277 0.000 -7.326) 8.026 1.619 ( -2.407 0.000 4.506) 5.108 1.619 ( 2.407 0.000 4.506) 5.108 1.758 ( -5.542 0.000 -4.534) 7.161 1.758 ( 5.542 0.000 -4.534) 7.161 1.899 ( -2.540 0.000 -2.250) 3.393 1.899 ( 2.540 0.000 -2.250) 3.393 2.077 ( -2.475 0.000 8.300) 8.661 2.077 ( 2.475 0.000 8.300) 8.661 2.112 ( -1.552 0.000 1.005) 1.849 2.112 ( 1.552 0.000 1.005) 1.849 2.129 ( -0.337 0.000 -2.704) 2.725 2.129 ( 0.337 0.000 -2.704) 2.725 2.276 ( -1.791 0.000 -0.279) 1.813 2.276 ( 1.791 0.000 -0.279) 1.813 2.293 ( -2.185 0.000 -7.775) 8.076 2.293 ( 2.185 0.000 -7.775) 8.076 2.482 ( -5.101 0.000 -3.437) 6.151 2.482 ( 5.101 0.000 -3.437) 6.151 2.497 ( -1.113 0.000 0.086) 1.116 2.497 ( 1.113 0.000 0.086) 1.116 2.563 ( -0.361 0.000 -0.164) 0.396 2.563 ( 0.361 0.000 -0.164) 0.396 2.572 ( -4.134 0.000 -1.867) 4.536 2.572 ( 4.134 0.000 -1.867) 4.536 2.648 ( -3.145 0.000 -1.852) 3.650 2.648 ( 3.145 0.000 -1.852) 3.650 2.834 ( -2.538 0.000 6.608) 7.079 2.834 ( 2.539 0.000 6.608) 7.079 3.016 ( -4.332 0.000 -0.323) 4.344 3.016 ( 4.332 0.000 -0.323) 4.344 3.204 ( -2.259 0.000 -1.363) 2.638 3.204 ( 2.259 0.000 -1.363) 2.639 3.252 ( -3.793 0.000 0.377) 3.812 3.252 ( 3.794 0.000 0.377) 3.812 3.521 ( -1.480 0.000 -0.100) 1.484 3.521 ( 1.480 0.000 -0.100) 1.484 3.539 ( -1.705 0.000 1.893) 2.547 3.539 ( 1.705 0.000 1.893) 2.547 3.599 ( -0.307 0.000 0.091) 0.320 3.599 ( 0.307 0.000 0.091) 0.320 3.618 ( -2.293 0.000 -1.759) 2.890 3.618 ( 2.293 0.000 -1.759) 2.890 3.875 ( -0.524 0.000 0.358) 0.635 3.875 ( 0.525 0.000 0.358) 0.635 3.896 ( -0.280 0.000 0.067) 0.288 3.896 ( 0.280 0.000 0.067) 0.288 3.920 ( -0.434 0.000 0.026) 0.435 3.920 ( 0.434 0.000 0.026) 0.435 3.960 ( -2.573 0.000 3.560) 4.393 3.960 ( 2.573 0.000 3.560) 4.393 4.229 ( -3.274 0.000 -0.822) 3.376 4.229 ( 3.274 0.000 -0.822) 3.376 4.262 ( -0.643 0.000 0.039) 0.644 4.262 ( 0.643 0.000 0.039) 0.644 4.270 ( -0.899 0.000 -0.102) 0.904 4.270 ( 0.899 0.000 -0.102) 0.904 4.391 ( -0.761 0.000 -4.332) 4.399 4.391 ( 0.762 0.000 -4.333) 4.399 4.731 ( -3.887 0.000 1.224) 4.075 4.731 ( 3.887 0.000 1.224) 4.075 4.775 ( -2.114 0.000 0.399) 2.151 4.775 ( 2.114 0.000 0.399) 2.152 5.030 ( -4.382 0.000 0.882) 4.470 5.030 ( 4.382 0.000 0.882) 4.470 5.217 ( -2.268 0.000 -7.095) 7.449 5.217 ( 2.268 0.000 -7.095) 7.449 5.841 ( -1.349 0.000 2.741) 3.055 5.841 ( 1.349 0.000 2.741) 3.055 5.948 ( -1.166 0.000 -0.828) 1.430 5.948 ( 1.166 0.000 -0.828) 1.430 ======================= Grid point 60 (22/54) ======================= q-point: ( 0.00 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 0.000 14.969 9.073) 17.504 0.537 ( 0.000 14.433 11.275) 18.314 0.861 ( 0.000 9.547 -3.387) 10.130 0.912 ( 0.000 3.581 3.452) 4.974 0.916 ( 0.000 23.339 9.205) 25.088 0.997 ( 0.000 0.233 -2.682) 2.692 1.129 ( 0.000 6.320 2.421) 6.768 1.185 ( 0.000 2.019 -1.764) 2.681 1.188 ( 0.000 3.754 5.928) 7.017 1.332 ( 0.000 11.241 0.335) 11.246 1.352 ( 0.000 10.860 -6.607) 12.712 1.505 ( 0.000 0.795 -2.177) 2.318 1.579 ( 0.000 0.745 -4.076) 4.143 1.597 ( 0.000 -0.855 -10.985) 11.019 1.696 ( 0.000 -3.148 3.387) 4.624 1.724 ( 0.000 10.879 1.740) 11.018 1.813 ( 0.000 8.109 1.030) 8.174 1.918 ( 0.000 -1.724 -5.475) 5.740 2.023 ( 0.000 4.091 -0.777) 4.165 2.039 ( 0.000 5.540 2.693) 6.160 2.080 ( 0.000 -2.151 -1.346) 2.537 2.101 ( 0.000 1.516 0.376) 1.562 2.142 ( 0.000 -0.065 -0.154) 0.167 2.174 ( 0.000 4.323 -1.579) 4.602 2.217 ( 0.000 3.068 -0.287) 3.082 2.222 ( 0.000 3.845 7.158) 8.125 2.272 ( 0.000 0.102 3.165) 3.166 2.303 ( 0.000 0.514 2.002) 2.067 2.340 ( 0.000 1.743 0.328) 1.774 2.353 ( 0.000 2.774 0.061) 2.775 2.393 ( 0.000 0.851 -2.370) 2.518 2.473 ( 0.000 0.677 0.897) 1.124 2.473 ( 0.000 -0.237 -3.012) 3.021 2.537 ( 0.000 4.716 0.157) 4.719 2.554 ( 0.000 2.461 -2.786) 3.718 2.606 ( 0.000 2.720 -1.101) 2.935 2.659 ( 0.000 8.336 0.266) 8.340 2.679 ( 0.000 6.990 -0.925) 7.051 2.683 ( 0.000 2.442 1.701) 2.976 2.751 ( 0.000 2.314 1.312) 2.660 2.780 ( 0.000 1.394 -4.200) 4.425 2.834 ( 0.000 3.007 4.791) 5.657 2.901 ( 0.000 -0.263 -5.282) 5.288 3.005 ( 0.000 -2.686 1.218) 2.950 3.015 ( 0.000 -2.473 3.103) 3.968 3.142 ( 0.000 -3.356 -7.055) 7.813 3.185 ( 0.000 -4.345 2.451) 4.988 3.276 ( 0.000 -3.749 -1.673) 4.105 3.485 ( 0.000 -1.554 2.353) 2.820 3.519 ( 0.000 -2.350 -0.816) 2.487 3.554 ( 0.000 -0.168 1.783) 1.791 3.569 ( 0.000 -2.646 1.242) 2.923 3.590 ( 0.000 7.371 1.028) 7.442 3.631 ( 0.000 5.437 -1.016) 5.531 3.686 ( 0.000 3.246 -0.137) 3.249 3.686 ( 0.000 5.885 0.599) 5.916 3.781 ( 0.000 0.541 0.332) 0.635 3.787 ( 0.000 -4.094 -2.131) 4.616 3.934 ( 0.000 2.015 0.447) 2.064 3.938 ( 0.000 -2.382 3.312) 4.080 3.958 ( 0.000 3.589 0.684) 3.654 3.969 ( 0.000 0.368 2.707) 2.732 4.017 ( 0.000 4.913 0.315) 4.923 4.041 ( 0.000 5.815 -0.650) 5.851 4.104 ( 0.000 -2.718 0.794) 2.831 4.129 ( 0.000 -2.264 -0.067) 2.265 4.264 ( 0.000 -2.139 -0.166) 2.145 4.270 ( 0.000 -2.711 -0.621) 2.782 4.372 ( 0.000 7.701 0.614) 7.725 4.394 ( 0.000 9.831 0.550) 9.846 4.515 ( 0.000 10.237 -0.620) 10.255 4.605 ( 0.000 -1.896 1.785) 2.604 4.658 ( 0.000 -1.881 -0.794) 2.042 4.707 ( 0.000 18.138 -13.277) 22.478 4.801 ( 0.000 -3.170 0.469) 3.204 4.811 ( 0.000 -2.613 0.068) 2.614 4.911 ( 0.000 -2.084 2.683) 3.397 5.007 ( 0.000 -2.591 -1.131) 2.827 5.154 ( 0.000 -6.111 0.447) 6.128 5.177 ( 0.000 -4.228 -2.150) 4.744 5.756 ( 0.000 -3.914 3.821) 5.470 5.848 ( 0.000 -3.179 -1.124) 3.372 5.884 ( 0.000 -2.573 1.234) 2.854 5.938 ( 0.000 -2.995 -1.290) 3.261 ======================= Grid point 61 (23/54) ======================= q-point: ( 0.25 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 7.761 12.739 6.889) 16.431 0.611 ( 6.906 10.635 10.330) 16.356 0.791 ( -2.503 5.750 -3.849) 7.358 0.928 ( -5.939 4.909 4.574) 8.961 0.938 ( -2.283 6.989 6.120) 9.566 1.010 ( 8.644 16.545 10.544) 21.439 1.058 ( -4.420 3.591 -0.255) 5.701 1.153 ( -2.106 10.206 -8.857) 13.676 1.265 ( 2.601 5.445 -3.328) 6.891 1.340 ( 7.525 8.475 1.479) 11.430 1.446 ( 3.823 4.571 -2.972) 6.659 1.506 ( -0.628 -0.317 -1.197) 1.389 1.568 ( -1.246 0.448 -5.761) 5.912 1.594 ( 0.933 0.906 -1.699) 2.140 1.692 ( -0.882 -0.313 1.796) 2.025 1.737 ( -0.115 8.471 0.305) 8.477 1.820 ( 0.265 7.303 0.660) 7.338 1.866 ( -5.480 1.454 -1.390) 5.838 1.981 ( -4.303 5.480 -1.178) 7.066 2.005 ( -1.875 4.205 -2.886) 5.434 2.063 ( -1.089 0.902 6.937) 7.080 2.107 ( 0.340 0.867 -0.210) 0.955 2.117 ( -1.677 0.645 1.562) 2.380 2.143 ( -2.967 1.705 1.503) 3.737 2.184 ( 0.474 4.709 -1.586) 4.992 2.215 ( -3.131 3.441 1.294) 4.829 2.252 ( 1.517 1.118 -1.501) 2.409 2.284 ( -2.439 0.208 -1.091) 2.680 2.347 ( 0.274 2.000 0.043) 2.019 2.373 ( 0.842 2.621 -0.300) 2.769 2.412 ( -0.005 0.120 -5.295) 5.296 2.447 ( 1.186 -0.171 1.504) 1.923 2.515 ( -1.747 1.609 0.519) 2.432 2.526 ( 1.497 -0.491 -2.319) 2.804 2.583 ( -0.240 1.553 -4.094) 4.385 2.596 ( -0.267 2.914 -1.875) 3.476 2.634 ( -1.653 5.091 0.569) 5.383 2.640 ( -0.205 5.520 -0.869) 5.592 2.680 ( -1.890 6.496 -0.893) 6.824 2.712 ( -1.932 2.537 -1.569) 3.554 2.826 ( 1.085 3.701 6.447) 7.512 2.840 ( 4.220 1.411 1.466) 4.685 2.942 ( -0.165 -1.220 5.472) 5.609 3.021 ( 5.185 0.226 -4.383) 6.794 3.097 ( 2.902 -4.410 -0.764) 5.334 3.134 ( 1.605 -3.787 -0.132) 4.115 3.191 ( 0.098 -2.962 -1.599) 3.368 3.266 ( -1.375 -3.293 -1.671) 3.940 3.485 ( 0.331 -1.635 1.745) 2.414 3.521 ( -0.347 -2.590 -0.431) 2.648 3.546 ( -0.285 -1.084 1.042) 1.530 3.564 ( -0.436 -2.670 0.819) 2.827 3.597 ( 0.773 7.213 0.719) 7.290 3.630 ( -0.433 6.246 -1.016) 6.342 3.683 ( 0.218 5.129 0.658) 5.176 3.694 ( 0.357 4.860 -0.018) 4.873 3.788 ( 0.889 -2.208 -0.014) 2.380 3.796 ( 0.797 -3.658 -1.410) 4.001 3.918 ( -0.932 -1.802 3.236) 3.819 3.946 ( -0.733 -1.291 1.929) 2.434 3.965 ( 0.766 3.902 1.181) 4.148 3.978 ( 1.517 5.247 0.278) 5.469 4.001 ( -0.844 4.937 0.844) 5.079 4.032 ( -1.010 5.639 -0.714) 5.773 4.143 ( 3.361 -1.637 0.383) 3.758 4.165 ( 3.130 -2.337 -0.411) 3.928 4.251 ( -1.414 -2.292 0.128) 2.696 4.262 ( -1.024 -2.498 -0.421) 2.733 4.370 ( -0.167 7.919 0.631) 7.946 4.383 ( -0.936 9.652 0.752) 9.726 4.520 ( 0.939 9.137 -1.825) 9.365 4.619 ( -3.452 8.615 -5.132) 10.606 4.640 ( 2.914 0.036 1.010) 3.085 4.706 ( 1.063 1.843 -2.959) 3.645 4.784 ( -2.377 -1.892 0.605) 3.097 4.793 ( -1.900 -2.256 0.251) 2.960 4.934 ( 2.638 -2.203 2.266) 4.116 5.035 ( 1.228 -2.953 -3.020) 4.399 5.125 ( -1.305 -5.151 -0.304) 5.323 5.178 ( -0.742 -5.129 -3.343) 6.167 5.769 ( 1.410 -3.702 3.412) 5.229 5.832 ( -1.523 -3.196 0.441) 3.568 5.895 ( 1.011 -2.698 0.054) 2.881 5.932 ( -0.709 -3.001 -1.202) 3.310 ======================= Grid point 62 (24/54) ======================= q-point: (-0.50 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( -4.513 6.658 6.506) 10.346 0.682 ( 4.513 6.658 6.506) 10.346 0.802 ( -7.853 7.707 5.125) 12.138 0.802 ( 7.853 7.707 5.125) 12.138 0.941 ( -6.747 8.142 2.189) 10.799 0.941 ( 6.747 8.142 2.189) 10.799 1.159 ( -1.113 8.593 -7.337) 11.354 1.159 ( 1.113 8.593 -7.337) 11.354 1.326 ( -10.219 6.443 2.937) 12.433 1.326 ( 10.219 6.443 2.937) 12.433 1.508 ( -4.357 2.096 -0.283) 4.843 1.508 ( 4.357 2.096 -0.283) 4.843 1.599 ( -4.583 3.809 0.818) 6.015 1.599 ( 4.584 3.809 0.818) 6.015 1.670 ( -1.500 0.498 -2.248) 2.748 1.670 ( 1.500 0.498 -2.248) 2.748 1.814 ( -2.635 7.544 -0.376) 8.000 1.814 ( 2.635 7.544 -0.376) 8.000 1.970 ( -2.424 5.093 -1.896) 5.950 1.970 ( 2.424 5.093 -1.896) 5.950 2.075 ( -2.488 0.549 7.154) 7.594 2.075 ( 2.488 0.549 7.154) 7.594 2.113 ( -0.686 0.008 -1.338) 1.504 2.113 ( 0.686 0.008 -1.338) 1.504 2.193 ( -0.742 4.930 0.606) 5.022 2.193 ( 0.742 4.930 0.606) 5.022 2.264 ( -1.085 0.819 -5.680) 5.840 2.264 ( 1.085 0.819 -5.680) 5.840 2.346 ( -1.099 3.365 -2.921) 4.589 2.346 ( 1.099 3.365 -2.921) 4.590 2.457 ( -3.663 -1.714 -2.039) 4.529 2.457 ( 3.663 -1.714 -2.039) 4.529 2.493 ( -1.849 0.040 -0.211) 1.862 2.493 ( 1.849 0.040 -0.211) 1.862 2.592 ( -2.463 2.041 -0.021) 3.199 2.592 ( 2.463 2.041 -0.021) 3.199 2.643 ( -2.524 5.427 -0.816) 6.041 2.643 ( 2.524 5.427 -0.816) 6.041 2.674 ( -2.482 4.573 -1.973) 5.565 2.674 ( 2.482 4.573 -1.973) 5.565 2.847 ( -1.761 1.973 5.923) 6.486 2.847 ( 1.761 1.973 5.923) 6.486 3.007 ( -4.662 -0.532 0.428) 4.711 3.007 ( 4.662 -0.532 0.428) 4.712 3.151 ( -2.583 -3.871 -0.356) 4.667 3.151 ( 2.583 -3.871 -0.357) 4.667 3.220 ( -3.590 -2.245 -1.719) 4.569 3.220 ( 3.590 -2.245 -1.719) 4.570 3.502 ( -1.371 -2.216 0.791) 2.723 3.502 ( 1.371 -2.216 0.791) 2.723 3.553 ( -0.740 -2.458 0.032) 2.567 3.553 ( 0.740 -2.458 0.032) 2.567 3.615 ( -1.089 6.587 -0.220) 6.680 3.615 ( 1.089 6.587 -0.220) 6.680 3.692 ( -0.561 5.662 0.495) 5.711 3.692 ( 0.561 5.662 0.495) 5.711 3.804 ( -0.277 -4.297 -0.749) 4.371 3.804 ( 0.277 -4.297 -0.749) 4.371 3.918 ( -1.365 -1.547 2.737) 3.428 3.918 ( 1.365 -1.547 2.737) 3.428 3.984 ( -1.073 5.310 0.925) 5.496 3.984 ( 1.073 5.310 0.925) 5.496 4.010 ( -1.502 6.655 -0.376) 6.833 4.010 ( 1.502 6.655 -0.376) 6.833 4.196 ( -1.687 -1.878 -0.621) 2.600 4.196 ( 1.687 -1.878 -0.621) 2.600 4.235 ( -1.339 -2.446 0.437) 2.823 4.235 ( 1.340 -2.446 0.437) 2.823 4.370 ( -0.347 8.681 0.720) 8.718 4.370 ( 0.347 8.681 0.720) 8.718 4.555 ( -2.929 9.764 -4.037) 10.964 4.555 ( 2.929 9.764 -4.037) 10.964 4.707 ( -3.311 -1.903 1.072) 3.966 4.707 ( 3.311 -1.903 1.072) 3.966 4.754 ( -1.516 -1.461 0.351) 2.134 4.754 ( 1.516 -1.461 0.351) 2.135 4.998 ( -3.985 -2.863 0.973) 5.002 4.998 ( 3.985 -2.863 0.973) 5.002 5.148 ( -2.401 -5.206 -4.446) 7.255 5.148 ( 2.401 -5.206 -4.446) 7.255 5.801 ( -1.915 -3.356 2.223) 4.457 5.801 ( 1.915 -3.356 2.223) 4.457 5.915 ( -1.097 -2.914 -0.841) 3.225 5.915 ( 1.097 -2.914 -0.841) 3.225 ======================= Grid point 65 (25/54) ======================= q-point: ( 0.00 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 0.000 17.938 2.869) 18.166 0.852 ( 0.000 16.369 2.604) 16.575 1.013 ( 0.000 9.303 -6.803) 11.525 1.029 ( 0.000 6.630 -2.756) 7.180 1.113 ( 0.000 12.213 5.468) 13.381 1.197 ( 0.000 4.199 6.289) 7.562 1.252 ( 0.000 4.765 0.317) 4.775 1.360 ( 0.000 8.080 4.509) 9.252 1.460 ( 0.000 25.250 7.091) 26.227 1.472 ( 0.000 3.540 -0.808) 3.631 1.504 ( 0.000 3.751 -3.858) 5.381 1.567 ( 0.000 -0.126 -2.014) 2.018 1.629 ( 0.000 10.537 -5.293) 11.791 1.636 ( 0.000 4.142 4.431) 6.066 1.722 ( 0.000 4.895 -5.498) 7.361 1.844 ( 0.000 -0.151 -8.341) 8.342 1.968 ( 0.000 7.267 -1.019) 7.338 1.977 ( 0.000 5.031 -2.569) 5.649 2.022 ( 0.000 0.416 1.034) 1.114 2.115 ( 0.000 4.497 -4.456) 6.331 2.116 ( 0.000 1.580 6.937) 7.115 2.144 ( 0.000 0.428 -1.670) 1.724 2.166 ( 0.000 4.276 3.559) 5.563 2.229 ( 0.000 -0.488 3.421) 3.456 2.244 ( 0.000 0.570 2.046) 2.124 2.285 ( 0.000 1.853 -1.472) 2.366 2.296 ( 0.000 0.375 3.955) 3.973 2.321 ( 0.000 6.177 -4.729) 7.779 2.390 ( 0.000 2.560 0.285) 2.576 2.410 ( 0.000 0.613 3.271) 3.328 2.423 ( 0.000 2.300 2.134) 3.137 2.490 ( 0.000 1.265 -5.028) 5.185 2.518 ( 0.000 3.948 1.365) 4.177 2.593 ( 0.000 2.224 0.442) 2.267 2.596 ( 0.000 1.360 -1.605) 2.103 2.707 ( 0.000 5.928 -3.656) 6.964 2.779 ( 0.000 6.138 -1.197) 6.254 2.788 ( 0.000 4.696 -1.570) 4.952 2.836 ( 0.000 7.006 0.651) 7.036 2.842 ( 0.000 4.017 0.434) 4.041 2.861 ( 0.000 7.636 2.051) 7.907 2.908 ( 0.000 0.453 -0.281) 0.533 2.951 ( 0.000 7.664 2.159) 7.963 2.979 ( 0.000 0.020 0.084) 0.087 3.017 ( 0.000 4.121 -1.206) 4.293 3.087 ( 0.000 -0.516 -5.648) 5.671 3.117 ( 0.000 -0.396 3.084) 3.109 3.222 ( 0.000 -0.533 -2.094) 2.161 3.454 ( 0.000 -1.723 1.328) 2.175 3.478 ( 0.000 -2.008 -1.053) 2.268 3.512 ( 0.000 -2.600 2.306) 3.475 3.524 ( 0.000 -1.752 1.418) 2.254 3.627 ( 0.000 -3.308 -0.502) 3.346 3.668 ( 0.000 -3.609 -2.741) 4.532 3.779 ( 0.000 5.409 0.928) 5.488 3.804 ( 0.000 6.466 -1.568) 6.653 3.816 ( 0.000 2.599 1.798) 3.160 3.861 ( 0.000 3.547 0.026) 3.547 3.881 ( 0.000 2.069 4.005) 4.508 3.933 ( 0.000 1.413 2.285) 2.687 4.032 ( 0.000 -0.458 -0.234) 0.514 4.036 ( 0.000 -1.406 -0.577) 1.520 4.044 ( 0.000 1.493 1.039) 1.819 4.072 ( 0.000 4.334 -0.288) 4.344 4.154 ( 0.000 4.305 -0.168) 4.308 4.166 ( 0.000 5.159 -0.465) 5.180 4.200 ( 0.000 -3.942 -0.211) 3.948 4.211 ( 0.000 -3.001 -0.473) 3.038 4.512 ( 0.000 4.038 -0.543) 4.075 4.530 ( 0.000 1.900 -0.184) 1.909 4.582 ( 0.000 1.156 2.361) 2.628 4.651 ( 0.000 2.887 -0.842) 3.007 4.664 ( 0.000 0.501 1.739) 1.809 4.743 ( 0.000 -3.926 -1.012) 4.054 4.763 ( 0.000 3.121 2.670) 4.107 4.857 ( 0.000 -3.111 2.301) 3.870 4.948 ( 0.000 -3.155 -1.258) 3.397 4.961 ( 0.000 7.663 -6.412) 9.992 5.050 ( 0.000 -3.165 -0.151) 3.169 5.071 ( 0.000 -6.165 -1.630) 6.377 5.693 ( 0.000 -2.715 2.417) 3.635 5.773 ( 0.000 -4.066 -1.235) 4.249 5.822 ( 0.000 -3.445 0.860) 3.551 5.867 ( 0.000 -3.975 -1.235) 4.162 ======================= Grid point 66 (26/54) ======================= q-point: ( 0.25 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 1.885 14.402 3.234) 14.880 0.880 ( 2.737 15.095 2.659) 15.570 0.963 ( -2.572 10.527 -2.277) 11.073 1.056 ( 1.026 7.403 -0.457) 7.488 1.108 ( -0.480 11.671 4.956) 12.689 1.128 ( -6.010 7.579 3.893) 10.427 1.271 ( 2.958 4.159 3.676) 6.289 1.368 ( -0.016 7.619 -3.661) 8.453 1.433 ( -1.947 9.375 -4.650) 10.645 1.486 ( -2.957 1.756 -1.661) 3.819 1.552 ( 2.515 9.931 -1.823) 10.405 1.575 ( 0.147 5.312 -2.524) 5.883 1.622 ( 4.595 4.722 2.372) 7.003 1.654 ( 2.758 8.908 3.681) 10.026 1.726 ( 0.328 4.110 -2.693) 4.925 1.858 ( -0.293 5.450 -3.525) 6.497 1.966 ( -0.586 5.047 0.240) 5.087 1.999 ( 1.041 8.323 2.270) 8.689 2.011 ( -0.166 0.496 -2.953) 2.998 2.073 ( -1.561 1.579 1.002) 2.436 2.119 ( -1.024 4.524 0.033) 4.639 2.134 ( -0.731 1.056 -1.310) 1.835 2.145 ( -2.084 3.495 4.833) 6.317 2.207 ( -3.470 2.845 2.916) 5.351 2.221 ( -1.040 1.283 0.882) 1.872 2.264 ( -2.112 -0.231 -2.352) 3.170 2.308 ( 0.961 1.219 2.302) 2.777 2.335 ( 1.512 6.954 -3.091) 7.759 2.381 ( -0.834 2.228 0.516) 2.435 2.404 ( 0.698 1.084 -0.729) 1.481 2.445 ( 1.359 1.614 1.088) 2.374 2.463 ( -0.522 1.665 -1.768) 2.484 2.547 ( -0.897 3.006 -1.224) 3.367 2.561 ( -2.663 2.760 0.867) 3.932 2.598 ( 0.474 2.013 -2.849) 3.521 2.671 ( -3.388 2.442 -0.588) 4.218 2.723 ( -1.656 5.063 -2.794) 6.015 2.767 ( -0.492 5.627 -0.208) 5.653 2.789 ( -0.772 5.540 -0.779) 5.647 2.852 ( -2.397 6.817 -1.813) 7.450 2.914 ( 0.517 5.199 2.688) 5.876 2.942 ( 0.283 5.730 0.060) 5.738 2.952 ( 2.124 1.830 3.762) 4.692 3.007 ( 4.907 -0.551 1.513) 5.164 3.066 ( 1.128 3.618 -2.922) 4.785 3.091 ( 3.561 1.223 -0.542) 3.804 3.152 ( 2.203 -0.274 -0.683) 2.323 3.215 ( -0.934 -0.358 -1.381) 1.705 3.452 ( 0.002 -1.672 0.905) 1.901 3.473 ( -0.555 -2.297 -0.681) 2.459 3.505 ( -0.597 -2.860 1.347) 3.217 3.511 ( -1.073 -1.915 1.000) 2.412 3.652 ( 2.406 -3.338 -0.392) 4.133 3.682 ( 1.160 -3.137 -1.945) 3.869 3.773 ( -0.323 4.395 0.741) 4.469 3.786 ( -1.502 5.136 -1.130) 5.469 3.800 ( -1.618 2.351 1.206) 3.098 3.831 ( -2.346 3.431 0.266) 4.165 3.892 ( 0.930 2.210 3.423) 4.179 3.929 ( -0.576 1.898 2.604) 3.273 4.046 ( 1.918 -0.552 -0.287) 2.017 4.063 ( 2.137 0.016 -0.509) 2.197 4.071 ( 2.639 2.412 0.885) 3.683 4.106 ( 2.264 5.171 -0.404) 5.659 4.170 ( 1.291 2.950 0.080) 3.221 4.181 ( 1.249 3.458 -0.644) 3.733 4.197 ( -0.732 -1.652 -0.103) 1.810 4.204 ( -0.172 -2.210 -0.312) 2.239 4.513 ( 0.274 4.041 0.172) 4.054 4.538 ( 0.186 4.089 0.539) 4.129 4.582 ( 0.685 -0.650 1.132) 1.474 4.648 ( -1.160 0.614 -0.719) 1.496 4.658 ( 0.365 0.277 0.972) 1.074 4.714 ( -2.582 -2.648 -0.710) 3.766 4.764 ( 0.350 2.764 1.807) 3.321 4.870 ( -2.499 1.956 0.154) 3.177 4.891 ( 0.102 -0.211 -0.404) 0.467 4.979 ( -0.974 -2.324 -1.928) 3.173 5.046 ( 0.258 -1.535 -1.796) 2.376 5.070 ( -0.338 -5.521 -2.226) 5.962 5.704 ( 1.157 -2.969 2.103) 3.818 5.759 ( -1.390 -3.873 -0.132) 4.117 5.831 ( 0.836 -3.570 -0.020) 3.667 5.861 ( -0.614 -3.906 -1.157) 4.120 ======================= Grid point 67 (27/54) ======================= q-point: (-0.50 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( -2.884 11.342 3.933) 12.346 0.873 ( 2.884 11.342 3.933) 12.346 1.002 ( -5.900 10.415 0.081) 11.970 1.002 ( 5.900 10.415 0.081) 11.970 1.093 ( -1.479 11.012 5.382) 12.345 1.093 ( 1.479 11.012 5.382) 12.345 1.349 ( -5.241 5.334 -7.297) 10.448 1.349 ( 5.241 5.334 -7.297) 10.448 1.405 ( -4.828 4.083 0.092) 6.324 1.405 ( 4.828 4.083 0.092) 6.324 1.583 ( -0.394 5.392 -2.835) 6.104 1.583 ( 0.394 5.392 -2.835) 6.104 1.686 ( -3.308 2.396 -1.134) 4.239 1.686 ( 3.308 2.396 -1.134) 4.239 1.793 ( -6.999 12.508 3.480) 14.750 1.793 ( 6.999 12.508 3.480) 14.750 1.962 ( -1.540 4.759 3.462) 6.083 1.962 ( 1.540 4.759 3.462) 6.083 2.065 ( -3.216 4.574 -2.609) 6.170 2.065 ( 3.216 4.574 -2.609) 6.169 2.107 ( -2.512 3.942 3.881) 6.075 2.107 ( 2.512 3.942 3.881) 6.075 2.139 ( -1.951 2.979 -0.206) 3.568 2.139 ( 1.951 2.979 -0.206) 3.568 2.228 ( -1.418 -0.300 -0.878) 1.694 2.228 ( 1.418 -0.300 -0.878) 1.694 2.337 ( -2.222 2.771 -1.164) 3.738 2.337 ( 2.222 2.771 -1.164) 3.738 2.390 ( -1.530 0.993 -0.651) 1.937 2.390 ( 1.530 0.993 -0.651) 1.937 2.462 ( -0.667 3.737 -3.941) 5.471 2.462 ( 0.667 3.737 -3.941) 5.471 2.531 ( -0.608 3.290 1.922) 3.858 2.531 ( 0.608 3.290 1.922) 3.858 2.613 ( -2.721 2.077 -1.279) 3.654 2.613 ( 2.721 2.077 -1.279) 3.655 2.756 ( -3.064 3.714 -2.083) 5.246 2.756 ( 3.064 3.714 -2.083) 5.246 2.793 ( -2.733 5.128 -0.790) 5.865 2.793 ( 2.733 5.128 -0.790) 5.865 2.922 ( -0.732 4.955 2.858) 5.766 2.922 ( 0.733 4.955 2.858) 5.766 3.016 ( -2.265 2.212 1.302) 3.423 3.016 ( 2.265 2.212 1.302) 3.423 3.116 ( -1.917 1.852 -0.977) 2.839 3.116 ( 1.917 1.852 -0.977) 2.839 3.187 ( -1.956 -0.204 -0.735) 2.099 3.187 ( 1.956 -0.204 -0.735) 2.099 3.459 ( -0.763 -2.025 0.124) 2.168 3.459 ( 0.763 -2.025 0.124) 2.168 3.499 ( -0.153 -2.631 0.535) 2.689 3.499 ( 0.153 -2.631 0.535) 2.689 3.690 ( -0.989 -2.895 -0.994) 3.217 3.690 ( 0.989 -2.895 -0.994) 3.217 3.769 ( -0.471 1.595 0.849) 1.867 3.769 ( 0.471 1.595 0.849) 1.867 3.792 ( -1.563 4.821 -0.379) 5.082 3.792 ( 1.563 4.821 -0.379) 5.082 3.912 ( -1.206 2.375 3.059) 4.056 3.912 ( 1.206 2.375 3.059) 4.056 4.081 ( -0.895 1.457 -0.701) 1.848 4.081 ( 0.895 1.457 -0.701) 1.848 4.112 ( -1.475 2.231 0.421) 2.707 4.112 ( 1.476 2.230 0.421) 2.707 4.182 ( -0.590 -1.012 0.071) 1.173 4.182 ( 0.590 -1.012 0.071) 1.174 4.203 ( -0.637 3.438 -0.366) 3.516 4.203 ( 0.637 3.438 -0.366) 3.516 4.525 ( -1.055 4.813 1.257) 5.085 4.525 ( 1.055 4.813 1.257) 5.085 4.616 ( -2.416 -1.658 -0.693) 3.011 4.616 ( 2.416 -1.658 -0.693) 3.011 4.673 ( -1.485 -1.332 -0.128) 1.999 4.673 ( 1.485 -1.332 -0.129) 1.999 4.796 ( -3.455 4.556 0.139) 5.719 4.796 ( 3.455 4.556 0.139) 5.719 4.937 ( -3.015 -3.003 0.781) 4.326 4.937 ( 3.015 -3.003 0.781) 4.326 5.059 ( -0.841 -3.435 -2.920) 4.587 5.059 ( 0.841 -3.435 -2.920) 4.587 5.730 ( -1.684 -3.473 1.215) 4.046 5.730 ( 1.684 -3.473 1.215) 4.046 5.847 ( -0.903 -3.744 -0.825) 3.939 5.847 ( 0.903 -3.744 -0.825) 3.939 ======================= Grid point 70 (28/54) ======================= q-point: ( 0.00 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 0.000 14.463 -0.960) 14.495 1.159 ( 0.000 14.425 -2.027) 14.567 1.200 ( 0.000 10.844 -0.944) 10.885 1.213 ( 0.000 10.328 -2.896) 10.726 1.283 ( 0.000 7.147 4.012) 8.196 1.350 ( 0.000 4.948 2.633) 5.605 1.416 ( 0.000 13.237 4.735) 14.058 1.436 ( 0.000 2.230 3.158) 3.866 1.555 ( 0.000 1.672 -2.776) 3.241 1.559 ( 0.000 5.156 1.642) 5.411 1.629 ( 0.000 5.799 -3.095) 6.573 1.711 ( 0.000 3.851 6.590) 7.633 1.758 ( 0.000 4.213 -7.567) 8.661 1.832 ( 0.000 9.062 -9.167) 12.890 1.846 ( 0.000 1.090 -8.176) 8.249 1.891 ( 0.000 10.143 2.523) 10.453 1.995 ( 0.000 2.708 0.537) 2.761 2.059 ( 0.000 1.256 1.093) 1.665 2.089 ( 0.000 0.941 1.438) 1.718 2.143 ( 0.000 -0.450 2.873) 2.908 2.143 ( 0.000 -1.224 3.889) 4.078 2.155 ( 0.000 3.446 4.499) 5.667 2.207 ( 0.000 -2.318 -3.481) 4.182 2.256 ( 0.000 4.732 -1.839) 5.077 2.275 ( 0.000 4.372 2.613) 5.093 2.302 ( 0.000 1.113 4.573) 4.707 2.349 ( 0.000 2.771 1.090) 2.978 2.436 ( 0.000 2.208 4.191) 4.737 2.437 ( 0.000 1.940 -0.363) 1.973 2.446 ( 0.000 1.958 2.245) 2.979 2.470 ( 0.000 5.400 -5.428) 7.657 2.501 ( 0.000 0.638 -4.941) 4.982 2.574 ( 0.000 1.104 -0.035) 1.104 2.635 ( 0.000 1.721 -1.047) 2.014 2.650 ( 0.000 3.848 2.535) 4.608 2.763 ( 0.000 2.564 -4.074) 4.814 2.800 ( 0.000 -5.503 1.611) 5.734 2.856 ( 0.000 1.093 -1.761) 2.072 2.898 ( 0.000 3.477 -2.083) 4.053 2.911 ( 0.000 2.185 -1.596) 2.706 2.980 ( 0.000 5.752 1.790) 6.024 2.986 ( 0.000 4.668 0.281) 4.676 3.046 ( 0.000 7.037 -1.118) 7.125 3.087 ( 0.000 6.186 2.064) 6.521 3.101 ( 0.000 2.368 -3.008) 3.828 3.142 ( 0.000 4.303 -1.621) 4.598 3.245 ( 0.000 10.846 4.374) 11.695 3.329 ( 0.000 10.418 -0.830) 10.451 3.410 ( 0.000 -1.991 -0.196) 2.000 3.436 ( 0.000 -1.905 -1.346) 2.333 3.492 ( 0.000 -1.154 0.845) 1.430 3.493 ( 0.000 1.113 2.525) 2.760 3.552 ( 0.000 -3.875 -0.050) 3.875 3.606 ( 0.000 -2.351 -1.743) 2.926 3.718 ( 0.000 -4.428 3.533) 5.665 3.800 ( 0.000 -4.141 -0.748) 4.208 3.936 ( 0.000 3.380 0.056) 3.380 3.954 ( 0.000 2.321 1.886) 2.990 3.956 ( 0.000 -2.656 -0.231) 2.666 3.960 ( 0.000 4.922 -0.525) 4.950 3.995 ( 0.000 -0.221 -1.129) 1.150 4.027 ( 0.000 4.516 0.547) 4.549 4.102 ( 0.000 -3.903 -0.024) 3.903 4.130 ( 0.000 3.280 0.990) 3.426 4.147 ( 0.000 0.679 -1.088) 1.282 4.168 ( 0.000 1.431 -0.374) 1.480 4.227 ( 0.000 3.124 0.442) 3.155 4.247 ( 0.000 2.725 -0.542) 2.779 4.525 ( 0.000 -0.915 0.485) 1.035 4.528 ( 0.000 -0.365 -0.095) 0.377 4.586 ( 0.000 -5.129 1.304) 5.292 4.611 ( 0.000 -2.071 0.468) 2.124 4.681 ( 0.000 -0.718 -0.214) 0.749 4.724 ( 0.000 2.514 -2.530) 3.567 4.790 ( 0.000 -3.660 2.026) 4.184 4.851 ( 0.000 2.690 4.800) 5.503 4.880 ( 0.000 -4.033 -1.269) 4.228 4.944 ( 0.000 -6.403 0.194) 6.406 4.945 ( 0.000 -4.197 -0.127) 4.199 5.085 ( 0.000 0.654 -4.989) 5.031 5.648 ( 0.000 -1.731 1.427) 2.244 5.700 ( 0.000 -3.129 -0.876) 3.249 5.758 ( 0.000 -2.934 0.428) 2.965 5.788 ( 0.000 -3.875 -0.975) 3.996 ======================= Grid point 71 (29/54) ======================= q-point: ( 0.25 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( -2.701 13.991 -0.496) 14.258 1.149 ( -3.220 10.522 -0.149) 11.004 1.178 ( 1.020 10.483 -1.098) 10.590 1.214 ( 0.143 10.697 -1.944) 10.873 1.298 ( -0.240 9.108 4.328) 10.087 1.343 ( 3.267 4.750 0.677) 5.804 1.397 ( -2.099 13.583 4.717) 14.531 1.470 ( 0.989 3.879 0.651) 4.055 1.518 ( -4.230 1.956 -1.558) 4.914 1.562 ( -2.802 6.555 -2.648) 7.604 1.633 ( 3.397 2.931 0.748) 4.548 1.676 ( -0.525 5.260 -1.519) 5.500 1.739 ( -0.855 5.174 -0.824) 5.309 1.828 ( -2.334 6.132 -4.592) 8.008 1.899 ( 3.428 6.391 -2.697) 7.737 1.938 ( 4.020 2.387 -5.316) 7.079 1.999 ( 0.304 2.886 2.546) 3.860 2.074 ( 2.190 2.144 0.617) 3.126 2.093 ( 0.279 1.505 0.483) 1.605 2.131 ( -1.405 5.296 4.997) 7.416 2.148 ( 1.113 0.809 2.043) 2.464 2.176 ( 2.122 -0.900 0.546) 2.369 2.202 ( -0.401 -1.939 -2.790) 3.422 2.234 ( -1.746 4.090 -1.605) 4.728 2.274 ( -0.951 5.803 2.270) 6.304 2.292 ( -1.223 1.765 3.218) 3.868 2.339 ( -0.665 2.094 0.910) 2.379 2.416 ( -0.882 0.111 2.923) 3.055 2.428 ( -0.317 2.834 2.901) 4.068 2.438 ( -3.660 3.137 -1.877) 5.173 2.471 ( 2.392 1.810 0.922) 3.138 2.524 ( 2.337 2.654 -3.366) 4.882 2.606 ( -1.102 2.814 -0.267) 3.034 2.632 ( 3.300 0.885 -2.301) 4.119 2.646 ( -0.953 5.447 3.196) 6.387 2.715 ( -2.901 2.119 -1.767) 4.004 2.795 ( -1.702 -2.600 -1.514) 3.457 2.836 ( -3.170 4.268 -2.141) 5.732 2.860 ( -0.446 1.273 -2.939) 3.234 2.869 ( -3.756 1.541 -0.974) 4.175 2.987 ( -0.057 4.678 1.129) 4.812 3.026 ( 3.629 4.260 0.503) 5.619 3.048 ( -0.600 4.087 0.621) 4.177 3.105 ( 1.376 5.358 -1.174) 5.655 3.142 ( 2.551 2.675 -0.011) 3.697 3.157 ( 2.713 6.000 -2.435) 7.021 3.260 ( 1.181 10.000 3.822) 10.770 3.324 ( -0.919 10.172 -0.269) 10.217 3.411 ( 0.223 -2.079 -0.206) 2.101 3.430 ( -0.569 -1.907 -0.996) 2.225 3.472 ( -1.105 0.041 1.384) 1.771 3.484 ( -1.241 -0.496 0.809) 1.562 3.572 ( 2.038 -3.971 0.813) 4.537 3.617 ( 0.588 -3.186 -0.887) 3.360 3.721 ( 0.506 -3.575 2.337) 4.301 3.781 ( -1.946 -3.581 -0.662) 4.129 3.907 ( -1.628 3.178 -0.104) 3.572 3.920 ( -2.136 3.691 -0.687) 4.319 3.967 ( 0.418 3.700 1.594) 4.050 3.980 ( 0.834 0.166 1.001) 1.314 4.010 ( 1.789 -2.406 -0.878) 3.124 4.041 ( 1.499 2.995 -0.889) 3.465 4.089 ( -1.117 -3.394 0.525) 3.611 4.136 ( -1.522 -1.459 -0.828) 2.265 4.170 ( 3.618 3.568 1.142) 5.208 4.218 ( 3.530 3.037 -0.976) 4.758 4.240 ( 1.477 2.611 0.751) 3.092 4.266 ( 1.574 2.591 -0.544) 3.081 4.520 ( -0.105 -1.118 0.589) 1.268 4.537 ( 0.826 -1.499 -0.022) 1.711 4.563 ( -1.956 -3.393 1.295) 4.125 4.601 ( -1.536 -3.903 -0.139) 4.197 4.681 ( 0.317 0.910 0.325) 1.017 4.718 ( -0.844 2.051 -1.221) 2.532 4.796 ( 0.934 -1.993 1.383) 2.600 4.861 ( 0.937 0.786 4.037) 4.218 4.866 ( -1.471 -3.615 -1.404) 4.148 4.919 ( -1.697 -4.109 0.772) 4.513 4.967 ( 1.529 -4.908 -1.213) 5.282 5.059 ( -2.699 -0.220 -4.386) 5.155 5.655 ( 0.712 -1.906 1.201) 2.363 5.691 ( -0.926 -2.847 -0.305) 3.009 5.763 ( 0.546 -3.151 -0.022) 3.198 5.784 ( -0.431 -3.764 -0.892) 3.893 ======================= Grid point 72 (30/54) ======================= q-point: (-0.50 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( -1.249 11.111 0.838) 11.212 1.097 ( 1.249 11.111 0.838) 11.212 1.205 ( -1.316 10.512 -1.055) 10.646 1.205 ( 1.316 10.512 -1.055) 10.646 1.332 ( -3.280 9.308 2.529) 10.188 1.332 ( 3.280 9.308 2.529) 10.188 1.425 ( -4.717 6.394 -0.871) 7.993 1.425 ( 4.717 6.394 -0.871) 7.993 1.501 ( -2.898 5.387 -0.768) 6.165 1.501 ( 2.898 5.387 -0.768) 6.165 1.682 ( -1.542 3.919 1.334) 4.417 1.682 ( 1.542 3.919 1.334) 4.417 1.761 ( -4.025 5.303 -3.279) 7.421 1.761 ( 4.025 5.303 -3.279) 7.421 1.953 ( -1.989 2.336 -3.822) 4.901 1.953 ( 1.989 2.336 -3.822) 4.901 2.038 ( -3.913 4.428 3.185) 6.713 2.038 ( 3.913 4.428 3.185) 6.713 2.128 ( -1.310 3.142 0.321) 3.419 2.128 ( 1.310 3.142 0.321) 3.419 2.178 ( -1.944 0.147 1.206) 2.293 2.178 ( 1.944 0.147 1.206) 2.293 2.209 ( -0.876 0.195 -2.985) 3.117 2.209 ( 0.876 0.195 -2.985) 3.117 2.264 ( -0.881 6.976 1.930) 7.291 2.264 ( 0.881 6.976 1.930) 7.291 2.361 ( -3.599 0.362 0.861) 3.719 2.361 ( 3.599 0.362 0.861) 3.719 2.421 ( -0.600 2.363 2.414) 3.431 2.421 ( 0.600 2.363 2.414) 3.431 2.522 ( -2.391 1.654 0.778) 3.010 2.522 ( 2.391 1.654 0.778) 3.010 2.613 ( -2.010 5.636 1.101) 6.084 2.613 ( 2.010 5.636 1.101) 6.084 2.684 ( -1.401 2.131 -1.884) 3.171 2.684 ( 1.401 2.131 -1.884) 3.171 2.780 ( -1.443 -0.654 -0.837) 1.791 2.780 ( 1.443 -0.654 -0.837) 1.791 2.847 ( -0.175 3.574 -4.648) 5.866 2.847 ( 0.175 3.574 -4.648) 5.866 3.010 ( -2.259 3.391 2.799) 4.944 3.010 ( 2.259 3.391 2.799) 4.944 3.089 ( -2.434 2.947 -1.436) 4.083 3.089 ( 2.434 2.947 -1.436) 4.083 3.186 ( -0.812 5.856 -1.041) 6.003 3.186 ( 0.812 5.856 -1.041) 6.003 3.289 ( -2.465 9.164 1.842) 9.667 3.289 ( 2.465 9.164 1.842) 9.667 3.419 ( -0.590 -1.889 -0.452) 2.030 3.419 ( 0.591 -1.889 -0.452) 2.030 3.466 ( -0.464 -0.338 0.729) 0.928 3.466 ( 0.464 -0.338 0.729) 0.928 3.609 ( -1.600 -4.189 0.684) 4.536 3.609 ( 1.600 -4.189 0.684) 4.536 3.743 ( -1.976 -2.723 0.131) 3.367 3.743 ( 1.976 -2.723 0.131) 3.367 3.895 ( -0.400 3.809 -0.632) 3.882 3.895 ( 0.400 3.809 -0.632) 3.882 3.978 ( -0.613 2.615 2.071) 3.392 3.978 ( 0.613 2.615 2.071) 3.392 4.048 ( -1.770 -3.194 -1.226) 3.852 4.048 ( 1.770 -3.194 -1.226) 3.852 4.095 ( -2.522 -0.282 -0.529) 2.592 4.095 ( 2.522 -0.282 -0.529) 2.592 4.227 ( -1.803 3.093 0.817) 3.672 4.227 ( 1.803 3.093 0.817) 3.672 4.277 ( -0.965 2.424 -0.323) 2.629 4.277 ( 0.965 2.424 -0.323) 2.629 4.530 ( -1.291 -2.089 0.845) 2.596 4.530 ( 1.291 -2.089 0.845) 2.597 4.564 ( -2.050 -3.331 -0.105) 3.913 4.564 ( 2.050 -3.331 -0.105) 3.913 4.697 ( -1.294 1.898 0.338) 2.322 4.697 ( 1.294 1.898 0.338) 2.322 4.827 ( -2.352 -1.917 0.049) 3.035 4.827 ( 2.352 -1.917 0.049) 3.035 4.887 ( -1.700 -2.059 1.641) 3.134 4.887 ( 1.700 -2.059 1.641) 3.134 5.005 ( -2.797 -2.721 -2.844) 4.829 5.005 ( 2.798 -2.721 -2.844) 4.829 5.672 ( -1.111 -2.342 0.573) 2.655 5.672 ( 1.111 -2.342 0.573) 2.655 5.774 ( -0.637 -3.492 -0.594) 3.599 5.774 ( 0.637 -3.492 -0.594) 3.599 ======================= Grid point 75 (31/54) ======================= q-point: ( 0.00 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 0.000 5.127 -1.669) 5.392 1.377 ( 0.000 6.596 -0.875) 6.654 1.422 ( 0.000 9.073 -2.054) 9.302 1.427 ( 0.000 10.114 -5.159) 11.354 1.453 ( 0.000 6.925 3.023) 7.556 1.485 ( 0.000 6.065 4.320) 7.446 1.503 ( 0.000 12.099 -0.484) 12.109 1.579 ( 0.000 1.401 -2.989) 3.301 1.607 ( 0.000 5.400 3.550) 6.462 1.675 ( 0.000 6.218 2.753) 6.800 1.737 ( 0.000 4.071 -3.260) 5.216 1.811 ( 0.000 2.040 -4.049) 4.534 1.817 ( 0.000 5.092 4.542) 6.824 1.892 ( 0.000 4.423 -3.406) 5.583 1.938 ( 0.000 -2.074 -1.140) 2.366 1.997 ( 0.000 7.132 -5.405) 8.948 2.022 ( 0.000 -3.632 0.068) 3.633 2.043 ( 0.000 -1.316 -0.633) 1.460 2.108 ( 0.000 2.653 1.380) 2.990 2.117 ( 0.000 -1.243 3.353) 3.577 2.169 ( 0.000 -0.559 -1.013) 1.157 2.184 ( 0.000 5.069 1.973) 5.439 2.234 ( 0.000 3.583 1.067) 3.739 2.305 ( 0.000 0.263 3.782) 3.791 2.317 ( 0.000 0.733 -0.416) 0.842 2.330 ( 0.000 -0.736 3.579) 3.653 2.397 ( 0.000 2.668 -1.524) 3.073 2.434 ( 0.000 -3.379 -2.140) 3.999 2.462 ( 0.000 0.340 2.265) 2.290 2.493 ( 0.000 0.666 -0.351) 0.753 2.498 ( 0.000 0.566 -2.010) 2.089 2.565 ( 0.000 3.160 -2.438) 3.991 2.601 ( 0.000 3.390 3.052) 4.561 2.638 ( 0.000 -0.240 2.063) 2.077 2.674 ( 0.000 -5.522 2.514) 6.067 2.773 ( 0.000 -4.906 -2.819) 5.658 2.800 ( 0.000 10.604 3.833) 11.276 2.891 ( 0.000 2.966 -2.904) 4.151 2.936 ( 0.000 0.408 -4.405) 4.424 2.956 ( 0.000 2.402 -1.731) 2.961 3.059 ( 0.000 1.008 1.992) 2.232 3.085 ( 0.000 5.132 1.681) 5.400 3.160 ( 0.000 2.654 -1.526) 3.061 3.160 ( 0.000 4.730 -0.648) 4.774 3.183 ( 0.000 4.755 -0.076) 4.755 3.206 ( 0.000 1.877 0.672) 1.994 3.357 ( 0.000 -0.979 0.598) 1.147 3.367 ( 0.000 -1.469 -1.678) 2.230 3.474 ( 0.000 -0.156 2.032) 2.038 3.488 ( 0.000 4.996 -0.534) 5.025 3.498 ( 0.000 1.930 0.620) 2.027 3.513 ( 0.000 4.213 0.725) 4.275 3.571 ( 0.000 0.503 2.299) 2.354 3.621 ( 0.000 10.023 -0.867) 10.060 3.660 ( 0.000 -1.248 0.212) 1.266 3.706 ( 0.000 -4.995 -1.161) 5.129 3.900 ( 0.000 -1.920 0.452) 1.972 3.923 ( 0.000 -2.320 -0.375) 2.350 3.933 ( 0.000 -2.324 0.650) 2.413 3.976 ( 0.000 -4.620 -1.189) 4.771 4.064 ( 0.000 4.269 -0.883) 4.359 4.065 ( 0.000 3.597 -0.593) 3.646 4.129 ( 0.000 3.512 1.665) 3.886 4.173 ( 0.000 2.416 -0.405) 2.450 4.187 ( 0.000 2.046 0.348) 2.076 4.208 ( 0.000 1.396 -0.523) 1.490 4.302 ( 0.000 3.610 0.068) 3.610 4.305 ( 0.000 4.959 -0.082) 4.960 4.484 ( 0.000 -3.654 0.542) 3.694 4.501 ( 0.000 -2.798 1.146) 3.024 4.505 ( 0.000 -2.178 -0.312) 2.200 4.533 ( 0.000 -3.904 -0.710) 3.968 4.676 ( 0.000 -1.274 0.778) 1.493 4.717 ( 0.000 -3.688 1.571) 4.008 4.720 ( 0.000 -4.122 -1.436) 4.365 4.777 ( 0.000 -5.800 -1.050) 5.894 4.828 ( 0.000 -3.495 0.304) 3.508 4.849 ( 0.000 -4.961 -0.554) 4.992 4.867 ( 0.000 -1.636 3.441) 3.810 5.016 ( 0.000 -7.029 -3.259) 7.747 5.628 ( 0.000 -0.272 0.785) 0.831 5.656 ( 0.000 -1.273 -0.435) 1.345 5.706 ( 0.000 -2.295 0.055) 2.295 5.718 ( 0.000 -3.164 -0.499) 3.203 ======================= Grid point 76 (32/54) ======================= q-point: ( 0.25 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( -0.671 6.493 -1.114) 6.622 1.332 ( -1.985 7.707 -0.866) 8.005 1.380 ( -2.940 10.937 -2.369) 11.570 1.409 ( -1.366 6.659 -1.602) 6.984 1.456 ( 0.156 6.119 -1.907) 6.411 1.491 ( -0.827 10.016 0.628) 10.070 1.540 ( 2.537 3.161 1.586) 4.352 1.576 ( 1.002 7.685 2.061) 8.019 1.615 ( -0.600 7.091 4.066) 8.196 1.697 ( -2.813 4.138 -2.961) 5.814 1.710 ( 2.715 5.910 0.296) 6.510 1.800 ( -0.733 6.891 0.660) 6.961 1.817 ( 0.860 2.570 0.824) 2.833 1.898 ( -1.007 -0.734 -2.790) 3.056 1.965 ( 1.569 2.091 -3.825) 4.634 1.976 ( -0.965 3.252 -3.890) 5.161 2.036 ( 1.177 -1.426 1.052) 2.127 2.065 ( 3.087 -1.174 -0.095) 3.304 2.120 ( 1.101 1.371 0.887) 1.970 2.140 ( 2.310 -0.896 0.681) 2.570 2.171 ( 0.608 0.233 -0.771) 1.009 2.191 ( 0.043 3.926 0.342) 3.941 2.232 ( 0.024 3.292 0.984) 3.436 2.276 ( -3.707 0.735 2.532) 4.549 2.315 ( 0.256 -0.358 1.726) 1.781 2.349 ( 1.772 1.184 2.705) 3.443 2.388 ( -0.702 2.148 -0.096) 2.261 2.405 ( -1.801 0.173 0.496) 1.876 2.462 ( -1.563 0.228 -1.446) 2.142 2.488 ( -2.695 1.447 1.000) 3.218 2.502 ( 1.847 -0.395 0.020) 1.888 2.547 ( 0.551 1.148 1.357) 1.861 2.624 ( 1.245 -0.192 0.306) 1.297 2.652 ( 1.289 -1.474 -0.619) 2.053 2.676 ( 0.251 -2.906 0.104) 2.918 2.708 ( -5.313 -4.813 -2.232) 7.508 2.813 ( 1.332 9.798 3.473) 10.480 2.889 ( 0.417 1.717 -1.733) 2.475 2.914 ( -2.491 2.691 -3.016) 4.748 2.943 ( -0.811 2.985 -1.468) 3.424 3.079 ( -0.181 3.154 1.168) 3.368 3.092 ( 1.742 3.561 1.869) 4.383 3.121 ( -2.456 5.565 1.171) 6.194 3.167 ( -1.097 2.588 1.174) 3.046 3.234 ( 6.097 3.104 -2.241) 7.199 3.256 ( 3.798 3.238 -1.025) 5.095 3.359 ( 0.367 -1.292 0.781) 1.553 3.382 ( 1.548 -0.746 -1.891) 2.556 3.453 ( -2.187 2.491 0.346) 3.333 3.481 ( -1.597 2.475 -1.223) 3.189 3.496 ( 0.063 3.219 1.567) 3.581 3.507 ( -0.440 3.260 0.603) 3.344 3.568 ( -0.220 0.735 2.167) 2.299 3.595 ( -2.059 6.942 0.289) 7.247 3.671 ( 0.783 -1.303 -0.212) 1.535 3.699 ( -0.676 -4.363 -0.949) 4.516 3.899 ( 0.071 -1.487 0.639) 1.620 3.922 ( -0.859 -2.451 0.749) 2.703 3.938 ( 1.187 -2.453 -0.968) 2.892 3.972 ( -0.448 -4.531 -1.374) 4.756 4.051 ( -0.532 4.372 -0.252) 4.412 4.064 ( -0.376 4.033 -0.396) 4.070 4.133 ( 0.293 3.568 0.885) 3.688 4.161 ( -0.687 2.827 -0.353) 2.931 4.220 ( 3.030 1.549 0.743) 3.483 4.253 ( 3.471 0.660 -0.655) 3.593 4.294 ( -0.525 3.338 0.451) 3.409 4.313 ( 0.269 2.923 -0.383) 2.961 4.478 ( -0.405 -2.823 0.319) 2.870 4.497 ( -0.167 -2.901 1.141) 3.122 4.500 ( -0.786 -2.523 -0.546) 2.698 4.522 ( -1.043 -3.209 -0.169) 3.378 4.686 ( 1.030 -1.136 0.835) 1.746 4.713 ( -0.215 -2.555 0.736) 2.667 4.730 ( 0.778 -4.988 -0.374) 5.063 4.768 ( -0.974 -5.810 -0.639) 5.926 4.829 ( 0.144 -3.252 0.507) 3.294 4.851 ( -0.670 -3.406 1.707) 3.869 4.874 ( 1.839 -3.504 -0.046) 3.957 4.989 ( -2.806 -6.392 -2.980) 7.590 5.632 ( 0.399 -0.394 0.656) 0.863 5.651 ( -0.478 -1.093 -0.179) 1.207 5.708 ( 0.198 -2.432 -0.099) 2.442 5.716 ( -0.170 -3.038 -0.463) 3.077 ======================= Grid point 77 (33/54) ======================= q-point: (-0.50 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( -0.830 9.784 -0.785) 9.850 1.307 ( 0.830 9.784 -0.785) 9.850 1.379 ( -1.721 6.287 -3.017) 7.183 1.379 ( 1.721 6.287 -3.017) 7.183 1.462 ( -1.254 6.786 0.696) 6.936 1.462 ( 1.254 6.786 0.696) 6.935 1.592 ( -1.903 7.101 3.992) 8.366 1.592 ( 1.903 7.101 3.992) 8.366 1.618 ( -4.174 6.896 -2.336) 8.392 1.618 ( 4.174 6.896 -2.336) 8.392 1.771 ( -2.572 5.453 2.596) 6.564 1.771 ( 2.572 5.453 2.596) 6.564 1.858 ( -3.058 2.692 -2.492) 4.776 1.858 ( 3.058 2.692 -2.492) 4.776 1.968 ( -0.725 0.582 -3.682) 3.798 1.968 ( 0.725 0.582 -3.682) 3.798 2.083 ( -2.026 -1.024 1.146) 2.543 2.083 ( 2.026 -1.024 1.146) 2.543 2.157 ( -2.454 2.237 -0.044) 3.321 2.157 ( 2.454 2.237 -0.044) 3.321 2.190 ( -2.801 0.027 -0.101) 2.803 2.190 ( 2.801 0.027 -0.101) 2.803 2.218 ( -2.212 1.441 0.331) 2.661 2.218 ( 2.213 1.441 0.331) 2.661 2.351 ( -3.635 -0.118 3.300) 4.911 2.351 ( 3.635 -0.118 3.300) 4.911 2.377 ( -1.023 4.135 -1.372) 4.475 2.377 ( 1.023 4.135 -1.372) 4.475 2.447 ( -1.321 0.063 1.192) 1.781 2.447 ( 1.321 0.063 1.192) 1.781 2.540 ( -1.876 -0.318 2.044) 2.793 2.540 ( 1.876 -0.318 2.044) 2.793 2.644 ( -1.452 -4.495 -2.202) 5.212 2.644 ( 1.452 -4.495 -2.202) 5.212 2.674 ( -0.883 -1.525 -1.224) 2.146 2.674 ( 0.883 -1.525 -1.224) 2.146 2.851 ( -2.941 7.655 1.125) 8.277 2.851 ( 2.941 7.655 1.125) 8.277 2.920 ( -1.564 1.804 -1.299) 2.718 2.920 ( 1.564 1.804 -1.299) 2.718 3.080 ( -0.926 5.063 0.916) 5.228 3.080 ( 0.926 5.063 0.916) 5.228 3.138 ( -2.143 2.888 1.914) 4.074 3.138 ( 2.143 2.888 1.914) 4.074 3.301 ( -0.425 2.467 -1.481) 2.908 3.301 ( 0.425 2.467 -1.481) 2.908 3.390 ( -3.296 0.237 0.187) 3.310 3.390 ( 3.296 0.237 0.187) 3.310 3.433 ( -2.978 3.124 -2.252) 4.868 3.433 ( 2.978 3.124 -2.252) 4.868 3.500 ( -0.368 3.402 0.901) 3.539 3.500 ( 0.368 3.402 0.901) 3.539 3.569 ( -0.596 2.116 1.796) 2.839 3.569 ( 0.596 2.116 1.796) 2.839 3.685 ( -0.847 -2.993 -0.570) 3.162 3.685 ( 0.847 -2.993 -0.570) 3.162 3.906 ( -0.716 -1.486 0.666) 1.779 3.906 ( 0.716 -1.486 0.666) 1.779 3.959 ( -1.013 -3.975 -1.324) 4.310 3.959 ( 1.013 -3.975 -1.324) 4.310 4.053 ( -0.650 4.452 0.260) 4.507 4.053 ( 0.650 4.452 0.260) 4.507 4.145 ( -1.005 3.393 -0.429) 3.564 4.145 ( 1.005 3.393 -0.429) 3.564 4.271 ( -2.057 1.737 0.770) 2.800 4.271 ( 2.057 1.737 0.770) 2.800 4.303 ( -1.562 0.817 -0.344) 1.796 4.303 ( 1.562 0.817 -0.344) 1.796 4.481 ( -0.869 -2.451 -0.225) 2.610 4.481 ( 0.870 -2.451 -0.225) 2.610 4.503 ( -0.888 -2.640 0.575) 2.844 4.503 ( 0.888 -2.640 0.575) 2.844 4.705 ( -0.811 -1.298 0.766) 1.711 4.705 ( 0.811 -1.298 0.766) 1.711 4.747 ( -1.145 -5.753 -0.077) 5.866 4.747 ( 1.145 -5.753 -0.077) 5.866 4.836 ( -0.677 -2.929 1.238) 3.251 4.836 ( 0.677 -2.929 1.238) 3.251 4.927 ( -3.677 -5.068 -2.081) 6.598 4.927 ( 3.677 -5.068 -2.081) 6.598 5.641 ( -0.611 -0.717 0.295) 0.987 5.641 ( 0.611 -0.717 0.295) 0.987 5.712 ( -0.252 -2.738 -0.333) 2.770 5.712 ( 0.252 -2.738 -0.333) 2.770 ======================= Grid point 80 (34/54) ======================= q-point: ( 0.00 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 0.000 3.627 -3.118) 4.783 1.440 ( 0.000 0.154 -3.414) 3.417 1.514 ( 0.000 1.917 0.463) 1.972 1.515 ( 0.000 1.906 0.185) 1.915 1.634 ( 0.000 4.075 0.179) 4.079 1.641 ( 0.000 6.865 -0.048) 6.865 1.647 ( 0.000 7.317 -2.921) 7.879 1.675 ( 0.000 0.918 -0.128) 0.927 1.693 ( 0.000 6.415 0.732) 6.457 1.766 ( 0.000 -1.403 -3.309) 3.594 1.803 ( 0.000 5.348 1.691) 5.609 1.830 ( 0.000 0.249 2.781) 2.792 1.848 ( 0.000 -1.040 -1.527) 1.847 1.868 ( 0.000 -4.135 -1.127) 4.286 1.960 ( 0.000 0.705 1.135) 1.336 1.973 ( 0.000 1.731 3.287) 3.715 2.003 ( 0.000 -2.344 -3.191) 3.959 2.056 ( 0.000 -2.452 1.043) 2.664 2.144 ( 0.000 2.334 1.077) 2.571 2.152 ( 0.000 0.950 2.889) 3.042 2.195 ( 0.000 4.075 3.013) 5.068 2.260 ( 0.000 0.031 2.402) 2.402 2.281 ( 0.000 -0.751 1.020) 1.266 2.301 ( 0.000 -1.983 -0.986) 2.215 2.323 ( 0.000 4.840 0.301) 4.849 2.345 ( 0.000 3.636 -2.995) 4.711 2.367 ( 0.000 -2.434 0.888) 2.591 2.436 ( 0.000 0.859 -3.316) 3.426 2.453 ( 0.000 1.306 1.064) 1.685 2.462 ( 0.000 -3.263 -3.832) 5.033 2.492 ( 0.000 -1.003 -2.973) 3.137 2.580 ( 0.000 -6.796 -2.750) 7.332 2.603 ( 0.000 0.404 1.843) 1.887 2.629 ( 0.000 0.472 1.001) 1.107 2.682 ( 0.000 0.114 0.526) 0.538 2.686 ( 0.000 2.639 4.295) 5.040 2.899 ( 0.000 -1.266 -1.690) 2.112 2.912 ( 0.000 -1.760 2.469) 3.032 2.964 ( 0.000 0.634 0.371) 0.735 2.975 ( 0.000 1.451 1.222) 1.897 3.091 ( 0.000 4.214 1.227) 4.389 3.152 ( 0.000 -1.088 -1.812) 2.114 3.188 ( 0.000 3.520 2.015) 4.056 3.231 ( 0.000 0.980 1.155) 1.515 3.257 ( 0.000 3.751 0.072) 3.752 3.282 ( 0.000 2.704 -1.916) 3.314 3.325 ( 0.000 -1.154 -1.005) 1.530 3.337 ( 0.000 -0.171 0.337) 0.378 3.472 ( 0.000 -0.296 0.677) 0.739 3.480 ( 0.000 -2.402 -0.142) 2.406 3.559 ( 0.000 3.388 0.747) 3.469 3.567 ( 0.000 2.368 0.751) 2.484 3.616 ( 0.000 -1.603 0.036) 1.603 3.618 ( 0.000 -3.407 -0.166) 3.411 3.718 ( 0.000 6.067 -0.490) 6.087 3.758 ( 0.000 2.668 -2.005) 3.337 3.873 ( 0.000 -1.439 -0.110) 1.443 3.880 ( 0.000 -0.775 -0.031) 0.775 3.901 ( 0.000 -2.077 0.237) 2.090 3.905 ( 0.000 -1.199 0.379) 1.257 4.140 ( 0.000 3.196 -0.306) 3.211 4.142 ( 0.000 4.317 -0.426) 4.338 4.172 ( 0.000 0.494 0.899) 1.026 4.202 ( 0.000 -0.597 -0.528) 0.798 4.213 ( 0.000 0.898 0.045) 0.899 4.223 ( 0.000 0.171 -0.383) 0.419 4.399 ( 0.000 5.381 0.060) 5.381 4.412 ( 0.000 4.507 -0.592) 4.546 4.441 ( 0.000 -0.152 0.189) 0.242 4.456 ( 0.000 -0.951 0.676) 1.166 4.458 ( 0.000 -1.661 -0.744) 1.820 4.476 ( 0.000 -1.938 -0.070) 1.939 4.609 ( 0.000 -4.280 0.167) 4.284 4.613 ( 0.000 -3.947 0.103) 3.948 4.635 ( 0.000 -4.626 0.590) 4.663 4.648 ( 0.000 -6.286 0.022) 6.286 4.794 ( 0.000 -0.404 -0.068) 0.409 4.800 ( 0.000 -0.386 -0.450) 0.593 4.831 ( 0.000 -1.157 0.848) 1.434 4.870 ( 0.000 -5.621 -0.932) 5.698 5.636 ( 0.000 0.980 0.340) 1.038 5.648 ( 0.000 0.354 -0.201) 0.407 5.666 ( 0.000 -2.028 -0.007) 2.028 5.668 ( 0.000 -1.504 -0.073) 1.506 ======================= Grid point 81 (35/54) ======================= q-point: ( 0.25 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 1.426 3.545 -2.431) 4.528 1.439 ( 0.296 1.849 -2.492) 3.117 1.496 ( -2.013 2.932 0.359) 3.575 1.519 ( -2.479 1.161 0.385) 2.764 1.557 ( -0.833 5.752 -0.486) 5.832 1.612 ( 1.476 3.159 -3.233) 4.755 1.669 ( -3.011 6.795 0.406) 7.444 1.724 ( 2.617 4.906 0.717) 5.607 1.760 ( 0.640 3.613 0.403) 3.691 1.762 ( -0.952 3.767 -1.475) 4.156 1.781 ( 3.299 1.292 -1.524) 3.857 1.843 ( 1.908 -1.736 0.754) 2.688 1.845 ( -0.270 0.750 -1.765) 1.937 1.872 ( -0.524 -0.008 1.050) 1.174 1.947 ( -0.850 -2.741 -0.103) 2.872 1.969 ( -1.016 -2.779 -0.958) 3.110 2.038 ( 2.801 0.984 1.726) 3.434 2.074 ( 3.638 -0.755 1.232) 3.914 2.136 ( -0.439 3.405 1.800) 3.876 2.170 ( 1.009 -0.295 1.487) 1.821 2.185 ( -0.161 2.076 3.554) 4.119 2.241 ( -1.889 -1.299 1.105) 2.545 2.275 ( -2.654 0.308 1.460) 3.045 2.301 ( -0.345 -0.216 -0.399) 0.570 2.321 ( 0.781 6.380 -2.657) 6.955 2.373 ( 3.015 2.237 0.536) 3.793 2.395 ( 1.437 -0.547 -0.413) 1.592 2.434 ( -1.535 -1.214 0.722) 2.086 2.443 ( 0.872 2.205 -2.729) 3.616 2.465 ( 0.470 -2.853 -2.389) 3.751 2.501 ( 0.187 -1.191 -2.143) 2.459 2.539 ( -3.453 -7.028 -1.668) 8.006 2.590 ( -0.650 -1.998 1.098) 2.371 2.605 ( -4.510 3.722 2.017) 6.185 2.611 ( -2.203 -0.935 0.802) 2.523 2.679 ( -2.587 -1.701 0.749) 3.186 2.904 ( 0.848 0.343 0.141) 0.926 2.915 ( 0.876 0.162 -0.164) 0.906 2.951 ( -0.775 0.291 1.501) 1.714 2.964 ( -0.925 0.285 1.111) 1.474 3.149 ( 4.125 4.357 1.225) 6.124 3.184 ( 0.846 4.474 1.305) 4.736 3.209 ( 1.718 0.183 0.918) 1.956 3.226 ( -0.824 2.436 0.942) 2.739 3.250 ( 1.630 2.558 -0.485) 3.072 3.299 ( 1.261 -0.345 -1.592) 2.060 3.328 ( 0.068 -2.049 -0.728) 2.176 3.337 ( -0.086 -1.073 0.246) 1.105 3.490 ( 2.149 1.126 0.212) 2.435 3.504 ( 2.878 0.656 -0.820) 3.064 3.557 ( -0.162 3.381 0.815) 3.481 3.567 ( 0.215 2.450 0.560) 2.523 3.614 ( -0.206 -1.496 -0.012) 1.510 3.617 ( -0.082 -3.324 -0.341) 3.342 3.680 ( -3.925 4.616 -0.428) 6.074 3.715 ( -4.498 2.015 -1.825) 5.256 3.876 ( 0.260 -1.099 0.030) 1.130 3.882 ( 0.107 -0.506 0.184) 0.549 3.898 ( -0.202 -2.353 0.058) 2.362 3.903 ( -0.187 -1.528 0.164) 1.548 4.140 ( -0.015 4.446 -0.336) 4.459 4.143 ( 0.144 3.282 -0.278) 3.297 4.173 ( 0.219 0.330 0.506) 0.642 4.195 ( -0.506 -0.356 -0.548) 0.826 4.241 ( 2.788 0.890 0.251) 2.937 4.256 ( 3.071 -0.321 -0.386) 3.112 4.366 ( -3.104 3.163 0.109) 4.433 4.379 ( -3.005 2.136 -0.470) 3.717 4.451 ( 0.986 0.443 0.077) 1.084 4.462 ( 0.292 -0.616 -0.599) 0.908 4.464 ( 0.557 0.758 0.600) 1.116 4.481 ( 0.147 -0.392 -0.007) 0.419 4.612 ( 0.393 -4.478 0.367) 4.510 4.621 ( 0.743 -4.630 0.015) 4.689 4.632 ( -0.316 -5.118 0.579) 5.161 4.643 ( -0.440 -5.770 0.077) 5.787 4.797 ( 0.325 -0.192 -0.052) 0.381 4.805 ( 0.416 -0.281 -0.582) 0.768 4.828 ( -0.176 -1.478 0.700) 1.645 4.860 ( -1.009 -4.895 -0.862) 5.072 5.638 ( 0.198 0.915 0.285) 0.979 5.646 ( -0.190 0.489 -0.087) 0.532 5.667 ( 0.034 -1.962 -0.042) 1.962 5.668 ( -0.018 -1.613 -0.086) 1.616 ======================= Grid point 82 (36/54) ======================= q-point: (-0.50 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( -1.805 3.852 -0.487) 4.282 1.446 ( 1.805 3.852 -0.487) 4.282 1.467 ( -1.949 2.025 -1.668) 3.268 1.467 ( 1.949 2.025 -1.668) 3.268 1.594 ( -3.728 6.735 0.008) 7.698 1.594 ( 3.728 6.735 0.008) 7.698 1.682 ( -4.449 0.576 -2.400) 5.088 1.682 ( 4.449 0.576 -2.400) 5.088 1.766 ( -0.570 6.491 0.483) 6.534 1.766 ( 0.570 6.492 0.483) 6.534 1.836 ( -1.053 1.993 -1.569) 2.746 1.836 ( 1.053 1.993 -1.569) 2.746 1.865 ( -0.429 -1.095 1.326) 1.772 1.865 ( 0.429 -1.095 1.326) 1.772 1.943 ( -0.930 -4.264 -1.312) 4.557 1.943 ( 0.930 -4.264 -1.312) 4.557 2.103 ( -2.829 4.445 3.136) 6.131 2.103 ( 2.829 4.445 3.136) 6.131 2.157 ( -3.245 0.215 -0.370) 3.273 2.157 ( 3.245 0.215 -0.370) 3.273 2.212 ( -0.662 -0.383 0.964) 1.231 2.212 ( 0.662 -0.383 0.964) 1.231 2.247 ( -4.021 -1.539 2.163) 4.818 2.247 ( 4.021 -1.539 2.163) 4.818 2.362 ( -3.162 3.285 -0.552) 4.593 2.362 ( 3.162 3.285 -0.552) 4.593 2.430 ( -2.058 0.628 -0.861) 2.318 2.430 ( 2.058 0.628 -0.861) 2.318 2.451 ( -1.759 0.258 -0.484) 1.843 2.451 ( 1.759 0.258 -0.484) 1.843 2.507 ( -0.475 -2.682 -2.140) 3.464 2.507 ( 0.475 -2.682 -2.140) 3.464 2.565 ( -1.486 -0.610 2.001) 2.566 2.565 ( 1.486 -0.610 2.001) 2.566 2.622 ( -3.263 -3.717 -0.845) 5.018 2.622 ( 3.263 -3.717 -0.845) 5.018 2.923 ( -0.650 1.423 0.465) 1.632 2.923 ( 0.650 1.423 0.465) 1.632 2.947 ( -0.725 -0.089 0.998) 1.237 2.947 ( 0.725 -0.089 0.998) 1.237 3.199 ( -0.909 4.540 1.731) 4.943 3.199 ( 0.909 4.540 1.731) 4.943 3.204 ( -1.825 3.936 1.024) 4.458 3.204 ( 1.825 3.936 1.024) 4.458 3.302 ( -1.890 -1.086 -0.143) 2.185 3.302 ( 1.890 -1.086 -0.143) 2.185 3.331 ( -0.633 -3.671 -0.742) 3.798 3.331 ( 0.634 -3.671 -0.742) 3.798 3.536 ( -1.535 5.101 -0.017) 5.327 3.536 ( 1.535 5.101 -0.017) 5.327 3.574 ( -1.873 4.268 -0.972) 4.761 3.574 ( 1.873 4.268 -0.972) 4.761 3.619 ( -2.113 -0.566 -0.143) 2.192 3.619 ( 2.113 -0.565 -0.143) 2.192 3.624 ( -2.889 -2.459 -0.540) 3.832 3.624 ( 2.889 -2.459 -0.540) 3.832 3.880 ( -0.235 -0.498 0.309) 0.631 3.880 ( 0.235 -0.498 0.309) 0.631 3.899 ( -0.243 -2.175 -0.108) 2.192 3.899 ( 0.243 -2.175 -0.108) 2.192 4.142 ( -0.195 3.888 -0.109) 3.894 4.142 ( 0.195 3.888 -0.109) 3.894 4.183 ( -0.775 -0.035 -0.328) 0.842 4.183 ( 0.775 -0.035 -0.328) 0.842 4.302 ( -3.768 1.353 0.271) 4.013 4.302 ( 3.768 1.353 0.271) 4.013 4.318 ( -3.626 0.183 -0.408) 3.653 4.318 ( 3.626 0.183 -0.408) 3.653 4.464 ( -0.144 1.227 -0.129) 1.242 4.464 ( 0.144 1.226 -0.129) 1.242 4.475 ( -0.728 0.263 0.212) 0.802 4.475 ( 0.728 0.263 0.212) 0.802 4.622 ( -0.636 -5.210 0.491) 5.272 4.622 ( 0.636 -5.210 0.491) 5.272 4.634 ( -0.586 -5.190 0.117) 5.224 4.634 ( 0.586 -5.190 0.117) 5.224 4.804 ( -0.445 0.164 -0.105) 0.486 4.804 ( 0.445 0.164 -0.105) 0.486 4.838 ( -1.250 -3.233 -0.399) 3.489 4.838 ( 1.250 -3.233 -0.399) 3.489 5.642 ( -0.277 0.732 0.126) 0.793 5.642 ( 0.277 0.732 0.126) 0.793 5.667 ( -0.055 -1.804 -0.086) 1.807 5.667 ( 0.055 -1.804 -0.086) 1.807 ======================= Grid point 110 (37/54) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 0.000 0.000 -15.608) 15.608 0.588 ( 0.000 0.000 15.608) 15.608 0.710 ( 0.000 0.000 -18.385) 18.385 0.710 ( 0.000 0.000 18.385) 18.385 0.982 ( 0.000 0.000 -17.182) 17.182 0.982 ( 0.000 0.000 17.182) 17.182 1.088 ( 0.000 0.000 -5.997) 5.997 1.088 ( 0.000 0.000 5.997) 5.997 1.102 ( 0.000 0.000 -4.160) 4.160 1.102 ( 0.000 0.000 4.160) 4.160 1.346 ( 0.000 0.000 -12.124) 12.124 1.346 ( 0.000 0.000 12.124) 12.124 1.506 ( 0.000 0.000 -0.591) 0.591 1.506 ( 0.000 0.000 0.591) 0.591 1.687 ( 0.000 0.000 -3.411) 3.411 1.687 ( 0.000 0.000 3.411) 3.411 1.854 ( 0.000 0.000 -4.033) 4.033 1.854 ( 0.000 0.000 4.033) 4.033 2.033 ( 0.000 0.000 -3.905) 3.905 2.033 ( 0.000 0.000 3.905) 3.905 2.100 ( 0.000 0.000 -1.723) 1.723 2.100 ( 0.000 0.000 1.723) 1.723 2.101 ( 0.000 0.000 -2.540) 2.540 2.101 ( 0.000 0.000 2.540) 2.540 2.173 ( 0.000 0.000 -1.264) 1.264 2.173 ( 0.000 0.000 1.264) 1.264 2.300 ( 0.000 0.000 -2.228) 2.228 2.300 ( 0.000 0.000 2.228) 2.228 2.341 ( 0.000 0.000 -4.171) 4.171 2.341 ( 0.000 0.000 4.171) 4.171 2.417 ( 0.000 0.000 -4.291) 4.291 2.417 ( 0.000 0.000 4.291) 4.291 2.487 ( 0.000 0.000 -1.334) 1.334 2.487 ( 0.000 0.000 1.334) 1.334 2.503 ( 0.000 0.000 -8.509) 8.509 2.503 ( 0.000 0.000 8.509) 8.509 2.563 ( 0.000 0.000 -0.343) 0.343 2.563 ( 0.000 0.000 0.343) 0.343 2.696 ( 0.000 0.000 -1.033) 1.033 2.696 ( 0.000 0.000 1.033) 1.033 2.807 ( 0.000 0.000 -4.650) 4.650 2.807 ( 0.000 0.000 4.650) 4.650 2.985 ( 0.000 0.000 -10.758) 10.758 2.985 ( 0.000 0.000 10.758) 10.758 3.101 ( 0.000 0.000 -2.344) 2.344 3.101 ( 0.000 0.000 2.344) 2.344 3.281 ( 0.000 0.000 -2.732) 2.732 3.281 ( 0.000 0.000 2.732) 2.732 3.510 ( 0.000 0.000 -1.861) 1.861 3.510 ( 0.000 0.000 1.861) 1.861 3.544 ( 0.000 0.000 -1.218) 1.218 3.544 ( 0.000 0.000 1.218) 1.218 3.608 ( 0.000 0.000 -0.078) 0.078 3.608 ( 0.000 0.000 0.078) 0.078 3.630 ( 0.000 0.000 -1.886) 1.886 3.630 ( 0.000 0.000 1.886) 1.886 3.867 ( 0.000 0.000 -1.829) 1.829 3.867 ( 0.000 0.000 1.829) 1.829 3.893 ( 0.000 0.000 -0.092) 0.092 3.893 ( 0.000 0.000 0.092) 0.092 3.925 ( 0.000 0.000 -0.399) 0.399 3.925 ( 0.000 0.000 0.399) 0.399 4.032 ( 0.000 0.000 -0.465) 0.465 4.032 ( 0.000 0.000 0.465) 0.465 4.170 ( 0.000 0.000 -1.052) 1.052 4.170 ( 0.000 0.000 1.052) 1.052 4.244 ( 0.000 0.000 -0.318) 0.318 4.244 ( 0.000 0.000 0.318) 0.318 4.287 ( 0.000 0.000 -0.491) 0.491 4.287 ( 0.000 0.000 0.491) 0.491 4.330 ( 0.000 0.000 -2.097) 2.097 4.330 ( 0.000 0.000 2.097) 2.097 4.658 ( 0.000 0.000 -1.617) 1.617 4.658 ( 0.000 0.000 1.617) 1.617 4.842 ( 0.000 0.000 -0.132) 0.132 4.842 ( 0.000 0.000 0.132) 0.132 4.994 ( 0.000 0.000 -3.419) 3.419 4.994 ( 0.000 0.000 3.419) 3.419 5.209 ( 0.000 0.000 -0.774) 0.774 5.209 ( 0.000 0.000 0.774) 0.774 5.859 ( 0.000 0.000 -1.705) 1.705 5.859 ( 0.000 0.000 1.705) 1.705 5.942 ( 0.000 0.000 -1.843) 1.843 5.942 ( 0.000 0.000 1.843) 1.843 ======================= Grid point 112 (38/54) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( 3.406 0.000 -10.719) 11.247 0.599 ( 3.406 0.000 10.719) 11.247 0.766 ( 5.519 0.000 -15.323) 16.287 0.766 ( 5.519 0.000 15.323) 16.287 0.967 ( -10.184 0.000 -3.764) 10.857 0.967 ( -10.184 0.000 3.764) 10.857 1.058 ( -4.515 0.000 -5.862) 7.399 1.058 ( -4.515 0.000 5.862) 7.399 1.146 ( 14.208 0.000 -13.412) 19.538 1.146 ( 14.208 0.000 13.412) 19.538 1.409 ( 5.706 0.000 -5.785) 8.125 1.409 ( 5.706 0.000 5.785) 8.125 1.526 ( 0.817 0.000 -1.130) 1.394 1.526 ( 0.817 0.000 1.130) 1.394 1.677 ( -0.777 0.000 -2.439) 2.560 1.677 ( -0.777 0.000 2.439) 2.560 1.864 ( 0.750 0.000 -2.762) 2.862 1.864 ( 0.750 0.000 2.762) 2.862 1.904 ( -13.911 0.000 -4.773) 14.707 1.904 ( -13.911 0.000 4.773) 14.707 2.090 ( 0.404 0.000 -0.597) 0.721 2.090 ( 0.404 0.000 0.597) 0.721 2.110 ( 1.021 0.000 -1.622) 1.917 2.110 ( 1.021 0.000 1.622) 1.917 2.162 ( -0.506 0.000 -1.136) 1.243 2.162 ( -0.506 0.000 1.136) 1.243 2.285 ( -4.931 0.000 -5.127) 7.114 2.285 ( -4.931 0.000 5.127) 7.114 2.287 ( -1.185 0.000 -1.914) 2.251 2.287 ( -1.185 0.000 1.914) 2.251 2.425 ( -0.264 0.000 -6.880) 6.885 2.425 ( -0.264 0.000 6.880) 6.885 2.493 ( 0.444 0.000 -1.020) 1.112 2.493 ( 0.444 0.000 1.020) 1.112 2.525 ( 3.609 0.000 -4.014) 5.398 2.525 ( 3.609 0.000 4.014) 5.398 2.562 ( -0.073 0.000 -0.315) 0.324 2.562 ( -0.073 0.000 0.315) 0.324 2.668 ( -3.029 0.000 -2.341) 3.828 2.668 ( -3.029 0.000 2.341) 3.828 2.864 ( 4.388 0.000 -1.598) 4.669 2.864 ( 4.388 0.000 1.598) 4.669 3.009 ( 0.473 0.000 -3.317) 3.351 3.009 ( 0.473 0.000 3.317) 3.351 3.131 ( 3.722 0.000 -3.368) 5.019 3.131 ( 3.722 0.000 3.368) 5.019 3.268 ( -1.173 0.000 -2.377) 2.651 3.268 ( -1.173 0.000 2.377) 2.651 3.515 ( 0.406 0.000 -1.394) 1.452 3.515 ( 0.406 0.000 1.394) 1.452 3.548 ( 0.775 0.000 -1.632) 1.806 3.548 ( 0.775 0.000 1.632) 1.806 3.604 ( -0.353 0.000 -0.219) 0.415 3.604 ( -0.353 0.000 0.219) 0.415 3.620 ( -1.248 0.000 -2.130) 2.469 3.620 ( -1.248 0.000 2.130) 2.469 3.868 ( 0.583 0.000 -0.836) 1.020 3.868 ( 0.583 0.000 0.836) 1.020 3.895 ( 0.154 0.000 -0.185) 0.241 3.895 ( 0.154 0.000 0.185) 0.241 3.923 ( -0.186 0.000 -0.353) 0.399 3.923 ( -0.186 0.000 0.353) 0.399 4.021 ( -1.579 0.000 -1.902) 2.472 4.021 ( -1.579 0.000 1.902) 2.472 4.193 ( 2.108 0.000 -2.584) 3.335 4.193 ( 2.108 0.000 2.584) 3.335 4.250 ( 0.647 0.000 -0.236) 0.688 4.250 ( 0.647 0.000 0.236) 0.688 4.281 ( -0.626 0.000 -0.403) 0.745 4.281 ( -0.626 0.000 0.403) 0.745 4.338 ( 0.769 0.000 -1.824) 1.979 4.338 ( 0.769 0.000 1.824) 1.979 4.691 ( 3.225 0.000 -1.646) 3.621 4.691 ( 3.225 0.000 1.646) 3.621 4.823 ( -2.199 0.000 -0.213) 2.210 4.823 ( -2.199 0.000 0.213) 2.210 5.012 ( 1.983 0.000 -3.203) 3.767 5.012 ( 1.983 0.000 3.203) 3.767 5.184 ( -2.481 0.000 -1.536) 2.919 5.184 ( -2.481 0.000 1.536) 2.919 5.863 ( 0.325 0.000 -1.350) 1.389 5.863 ( 0.325 0.000 1.350) 1.389 5.940 ( -0.205 0.000 -1.419) 1.434 5.940 ( -0.205 0.000 1.419) 1.434 ======================= Grid point 114 (39/54) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 0.000 0.000 -0.000) 0.000 0.691 ( 0.000 0.000 0.000) 0.000 0.810 ( -0.000 0.000 -0.000) 0.000 0.810 ( -0.000 0.000 0.000) 0.000 0.847 ( -0.000 0.000 -0.000) 0.000 0.847 ( 0.000 0.000 0.000) 0.000 0.988 ( 0.000 0.000 -0.000) 0.000 0.988 ( 0.000 0.000 0.000) 0.000 1.358 ( -0.000 0.000 -0.000) 0.000 1.358 ( -0.000 0.000 0.000) 0.000 1.458 ( 0.000 0.000 -0.000) 0.000 1.458 ( 0.000 0.000 0.000) 0.000 1.545 ( 0.000 0.000 -0.000) 0.000 1.545 ( 0.000 0.000 0.000) 0.000 1.669 ( 0.000 0.000 -0.000) 0.000 1.669 ( 0.000 0.000 0.000) 0.000 1.692 ( 0.000 0.000 -0.000) 0.000 1.692 ( 0.000 0.000 0.000) 0.000 1.871 ( 0.000 0.000 -0.000) 0.000 1.871 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 -0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.123 ( 0.000 0.000 -0.000) 0.000 2.123 ( 0.000 0.000 0.000) 0.000 2.180 ( 0.000 0.000 -0.000) 0.000 2.180 ( 0.000 0.000 0.000) 0.000 2.207 ( 0.000 0.000 -0.000) 0.000 2.207 ( 0.000 0.000 0.000) 0.000 2.272 ( 0.000 0.000 -0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.422 ( 0.000 0.000 -0.000) 0.000 2.422 ( 0.000 0.000 0.000) 0.000 2.498 ( 0.000 0.000 -0.000) 0.000 2.498 ( 0.000 0.000 0.000) 0.000 2.561 ( -0.000 0.000 -0.000) 0.000 2.561 ( 0.000 0.000 0.000) 0.000 2.597 ( 0.000 0.000 -0.000) 0.000 2.597 ( 0.000 0.000 0.000) 0.000 2.605 ( -0.000 0.000 -0.000) 0.000 2.605 ( -0.000 0.000 0.000) 0.000 2.914 ( 0.000 0.000 -0.000) 0.000 2.914 ( 0.000 0.000 0.000) 0.000 2.998 ( -0.000 0.000 -0.000) 0.000 2.998 ( -0.000 0.000 0.000) 0.000 3.178 ( 0.000 0.000 -0.000) 0.000 3.178 ( 0.000 0.000 0.000) 0.000 3.257 ( 0.000 0.000 -0.000) 0.000 3.257 ( 0.000 0.000 0.000) 0.000 3.520 ( -0.000 0.000 -0.000) 0.000 3.520 ( 0.000 0.000 0.000) 0.000 3.567 ( 0.000 0.000 -0.000) 0.000 3.567 ( 0.000 0.000 0.000) 0.000 3.596 ( 0.000 0.000 -0.000) 0.000 3.596 ( 0.000 0.000 0.000) 0.000 3.600 ( 0.000 0.000 0.000) 0.000 3.600 ( 0.000 0.000 0.000) 0.000 3.881 ( 0.000 0.000 -0.000) 0.000 3.881 ( 0.000 0.000 0.000) 0.000 3.897 ( 0.000 0.000 -0.000) 0.000 3.897 ( 0.000 0.000 0.000) 0.000 3.921 ( 0.000 0.000 -0.000) 0.000 3.921 ( 0.000 0.000 0.000) 0.000 3.996 ( 0.000 0.000 -0.000) 0.000 3.996 ( 0.000 0.000 0.000) 0.000 4.217 ( -0.000 0.000 -0.000) 0.000 4.217 ( -0.000 0.000 0.000) 0.000 4.262 ( -0.000 0.000 0.000) 0.000 4.262 ( -0.000 0.000 0.000) 0.000 4.269 ( 0.000 0.000 -0.000) 0.000 4.269 ( 0.000 0.000 0.000) 0.000 4.347 ( 0.000 0.000 -0.000) 0.000 4.347 ( 0.000 0.000 0.000) 0.000 4.743 ( -0.000 0.000 -0.000) 0.000 4.743 ( -0.000 0.000 0.000) 0.000 4.780 ( 0.000 0.000 -0.000) 0.000 4.780 ( 0.000 0.000 0.000) 0.000 5.043 ( -0.000 0.000 -0.000) 0.000 5.043 ( -0.000 0.000 0.000) 0.000 5.149 ( 0.000 0.000 -0.000) 0.000 5.149 ( 0.000 0.000 0.000) 0.000 5.867 ( 0.000 0.000 -0.000) 0.000 5.867 ( 0.000 0.000 0.000) 0.000 5.937 ( 0.000 0.000 -0.000) 0.000 5.937 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 120 (40/54) ======================= q-point: ( 0.00 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 0.000 7.946 -10.858) 13.455 0.663 ( 0.000 7.946 10.858) 13.455 0.773 ( 0.000 6.305 -12.033) 13.585 0.773 ( 0.000 6.305 12.033) 13.585 1.089 ( 0.000 4.318 -5.888) 7.302 1.089 ( 0.000 4.318 5.888) 7.302 1.165 ( 0.000 11.925 -3.558) 12.444 1.165 ( 0.000 11.925 3.558) 12.444 1.262 ( 0.000 12.577 -0.690) 12.596 1.262 ( 0.000 12.577 0.690) 12.596 1.384 ( 0.000 5.586 -8.190) 9.913 1.384 ( 0.000 5.586 8.190) 9.913 1.491 ( 0.000 -0.009 -0.255) 0.255 1.491 ( 0.000 -0.009 0.255) 0.255 1.776 ( 0.000 2.204 -0.551) 2.272 1.776 ( 0.000 2.204 0.551) 2.272 1.816 ( 0.000 1.418 -2.779) 3.120 1.816 ( 0.000 1.418 2.779) 3.120 2.021 ( 0.000 -1.275 -1.148) 1.715 2.021 ( 0.000 -1.275 1.148) 1.715 2.087 ( 0.000 3.503 -0.965) 3.633 2.087 ( 0.000 3.503 0.965) 3.633 2.175 ( 0.000 2.148 -3.171) 3.830 2.175 ( 0.000 2.148 3.171) 3.830 2.220 ( 0.000 4.028 -4.067) 5.724 2.220 ( 0.000 4.028 4.067) 5.724 2.334 ( 0.000 0.733 -0.827) 1.105 2.334 ( 0.000 0.733 0.827) 1.105 2.357 ( 0.000 2.626 -1.192) 2.884 2.357 ( 0.000 2.626 1.192) 2.884 2.418 ( 0.000 1.231 -3.473) 3.685 2.418 ( 0.000 1.231 3.473) 3.685 2.509 ( 0.000 1.403 -5.435) 5.613 2.509 ( 0.000 1.403 5.435) 5.613 2.541 ( 0.000 3.881 -1.549) 4.179 2.541 ( 0.000 3.881 1.549) 4.179 2.662 ( 0.000 8.305 -0.416) 8.316 2.662 ( 0.000 8.305 0.416) 8.316 2.709 ( 0.000 2.342 -1.583) 2.827 2.709 ( 0.000 2.342 1.583) 2.827 2.811 ( 0.000 1.052 -4.141) 4.272 2.811 ( 0.000 1.052 4.141) 4.272 2.967 ( 0.000 -0.360 -7.017) 7.026 2.967 ( 0.000 -0.360 7.017) 7.026 3.051 ( 0.000 -3.719 -2.012) 4.228 3.051 ( 0.000 -3.719 2.012) 4.228 3.232 ( 0.000 -4.003 -2.812) 4.892 3.232 ( 0.000 -4.003 2.812) 4.892 3.507 ( 0.000 -2.144 -0.597) 2.225 3.507 ( 0.000 -2.144 0.597) 2.225 3.578 ( 0.000 -0.967 -0.486) 1.082 3.578 ( 0.000 -0.967 0.486) 1.082 3.609 ( 0.000 6.698 -1.113) 6.789 3.609 ( 0.000 6.698 1.113) 6.789 3.691 ( 0.000 2.400 -0.053) 2.401 3.691 ( 0.000 2.400 0.053) 2.401 3.777 ( 0.000 -0.989 -0.470) 1.095 3.777 ( 0.000 -0.989 0.470) 1.095 3.943 ( 0.000 3.363 -0.515) 3.402 3.943 ( 0.000 3.363 0.515) 3.402 3.997 ( 0.000 -2.091 -0.738) 2.217 3.997 ( 0.000 -2.091 0.738) 2.217 4.023 ( 0.000 5.944 -0.714) 5.987 4.023 ( 0.000 5.944 0.714) 5.987 4.121 ( 0.000 -2.657 -0.889) 2.801 4.121 ( 0.000 -2.657 0.889) 2.801 4.263 ( 0.000 -2.357 -0.148) 2.362 4.263 ( 0.000 -2.357 0.148) 2.362 4.390 ( 0.000 8.151 -1.089) 8.223 4.390 ( 0.000 8.151 1.089) 8.223 4.544 ( 0.000 16.566 -5.027) 17.312 4.544 ( 0.000 16.566 5.027) 17.312 4.637 ( 0.000 -1.850 -1.592) 2.441 4.637 ( 0.000 -1.850 1.592) 2.441 4.809 ( 0.000 -2.902 -0.322) 2.920 4.809 ( 0.000 -2.902 0.322) 2.920 4.967 ( 0.000 -2.467 -3.242) 4.074 4.967 ( 0.000 -2.467 3.242) 4.074 5.154 ( 0.000 -4.806 -0.262) 4.813 5.154 ( 0.000 -4.806 0.262) 4.813 5.814 ( 0.000 -3.689 -2.723) 4.585 5.814 ( 0.000 -3.689 2.723) 4.585 5.911 ( 0.000 -2.868 -1.677) 3.322 5.911 ( 0.000 -2.868 1.677) 3.322 ======================= Grid point 122 (41/54) ======================= q-point: ( 0.25 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 3.917 8.766 -7.210) 12.007 0.688 ( 3.917 8.766 7.210) 12.007 0.830 ( 4.687 4.626 -13.103) 14.665 0.830 ( 4.687 4.626 13.103) 14.665 1.032 ( -6.623 5.417 -1.762) 8.736 1.032 ( -6.623 5.417 1.762) 8.736 1.131 ( -4.431 10.904 -1.690) 11.891 1.131 ( -4.431 10.904 1.690) 11.891 1.292 ( 6.396 8.321 -8.293) 13.376 1.292 ( 6.396 8.321 8.293) 13.376 1.443 ( 3.885 3.785 -4.057) 6.774 1.443 ( 3.885 3.785 4.057) 6.774 1.516 ( 3.011 2.653 -3.987) 5.657 1.516 ( 3.011 2.653 3.987) 5.657 1.754 ( -3.115 1.640 -1.171) 3.710 1.754 ( -3.115 1.640 1.171) 3.710 1.834 ( 0.773 4.207 -1.538) 4.545 1.834 ( 0.773 4.207 1.538) 4.545 1.972 ( -4.240 2.915 -0.476) 5.168 1.972 ( -4.240 2.915 0.476) 5.168 2.090 ( 0.609 2.162 -1.360) 2.625 2.090 ( 0.609 2.162 1.360) 2.625 2.155 ( -1.419 1.348 -2.551) 3.216 2.155 ( -1.419 1.348 2.551) 3.216 2.203 ( -1.263 4.486 -2.532) 5.304 2.203 ( -1.263 4.486 2.532) 5.304 2.279 ( -5.231 0.430 -4.568) 6.959 2.279 ( -5.231 0.430 4.568) 6.959 2.337 ( -2.011 3.657 -1.231) 4.351 2.337 ( -2.011 3.657 1.231) 4.351 2.414 ( -0.187 -0.626 -5.475) 5.514 2.414 ( -0.187 -0.626 5.475) 5.514 2.508 ( 0.357 1.327 -1.958) 2.392 2.508 ( 0.357 1.327 1.958) 2.392 2.556 ( 2.078 2.902 -1.612) 3.917 2.556 ( 2.078 2.902 1.612) 3.917 2.640 ( -0.623 6.115 -0.069) 6.147 2.640 ( -0.623 6.115 0.069) 6.147 2.688 ( -2.343 3.308 -1.151) 4.214 2.688 ( -2.343 3.308 1.151) 4.214 2.876 ( 3.950 1.866 -1.770) 4.713 2.876 ( 3.950 1.866 1.770) 4.713 2.994 ( 1.131 -0.756 -1.058) 1.723 2.994 ( 1.131 -0.756 1.058) 1.723 3.086 ( 4.543 -3.102 -2.161) 5.910 3.086 ( 4.543 -3.102 2.161) 5.910 3.221 ( -1.340 -3.702 -2.867) 4.871 3.221 ( -1.340 -3.702 2.867) 4.871 3.507 ( 0.173 -2.357 -0.946) 2.545 3.507 ( 0.173 -2.357 0.946) 2.545 3.565 ( -1.090 -1.220 -0.655) 1.762 3.565 ( -1.090 -1.220 0.655) 1.762 3.613 ( 0.172 5.971 -0.854) 6.034 3.613 ( 0.172 5.971 0.854) 6.034 3.693 ( 0.285 4.437 -0.319) 4.457 3.693 ( 0.285 4.437 0.319) 4.457 3.788 ( 0.946 -2.620 -0.166) 2.791 3.788 ( 0.946 -2.620 0.166) 2.791 3.951 ( 0.278 1.937 -0.989) 2.192 3.951 ( 0.278 1.937 0.989) 2.192 3.986 ( -0.490 1.738 -0.800) 1.975 3.986 ( -0.490 1.738 0.800) 1.975 4.017 ( -0.426 4.518 -0.838) 4.614 4.017 ( -0.426 4.518 0.838) 4.614 4.154 ( 2.818 -1.924 -0.798) 3.505 4.154 ( 2.818 -1.924 0.798) 3.505 4.255 ( -0.884 -2.354 -0.339) 2.537 4.255 ( -0.884 -2.354 0.339) 2.537 4.386 ( -0.365 8.636 -0.773) 8.678 4.386 ( -0.365 8.636 0.773) 8.678 4.522 ( -1.530 13.050 -3.155) 13.512 4.522 ( -1.530 13.050 3.155) 13.512 4.672 ( 3.099 -1.100 -1.750) 3.725 4.672 ( 3.099 -1.100 1.750) 3.725 4.793 ( -1.860 -2.490 -0.315) 3.124 4.793 ( -1.860 -2.490 0.315) 3.124 4.984 ( 1.825 -2.496 -3.030) 4.329 4.984 ( 1.825 -2.496 3.030) 4.329 5.131 ( -2.237 -4.527 -1.395) 5.238 5.131 ( -2.237 -4.527 1.395) 5.238 5.819 ( 0.441 -3.701 -2.012) 4.236 5.819 ( 0.441 -3.701 2.012) 4.236 5.908 ( -0.302 -2.910 -1.293) 3.198 5.908 ( -0.302 -2.910 1.293) 3.198 ======================= Grid point 124 (42/54) ======================= q-point: (-0.50 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 0.000 7.931 -0.000) 7.931 0.782 ( 0.000 7.931 0.000) 7.931 0.830 ( 0.000 4.267 -0.000) 4.267 0.830 ( 0.000 4.267 0.000) 4.267 1.004 ( -0.000 3.538 -0.000) 3.538 1.004 ( -0.000 3.538 0.000) 3.538 1.033 ( 0.000 13.671 -0.000) 13.671 1.033 ( 0.000 13.671 0.000) 13.671 1.416 ( -0.000 2.665 -0.000) 2.665 1.416 ( -0.000 2.665 0.000) 2.665 1.439 ( 0.000 -0.547 -0.000) 0.547 1.439 ( 0.000 -0.547 0.000) 0.547 1.618 ( 0.000 9.048 -0.000) 9.048 1.618 ( 0.000 9.048 0.000) 9.048 1.650 ( 0.000 0.303 -0.000) 0.303 1.650 ( 0.000 0.303 0.000) 0.303 1.823 ( 0.000 10.214 -0.000) 10.214 1.823 ( 0.000 10.214 0.000) 10.214 1.943 ( 0.000 4.971 -0.000) 4.971 1.943 ( 0.000 4.971 0.000) 4.971 2.103 ( 0.000 0.958 -0.000) 0.958 2.103 ( 0.000 0.958 0.000) 0.958 2.164 ( -0.001 -0.783 -0.000) 0.783 2.164 ( -0.001 -0.783 0.000) 0.783 2.165 ( 0.001 3.332 -0.000) 3.332 2.165 ( 0.001 3.332 0.000) 3.332 2.215 ( 0.000 1.573 -0.000) 1.573 2.215 ( 0.000 1.573 0.000) 1.573 2.315 ( 0.000 2.911 -0.000) 2.911 2.315 ( 0.000 2.911 0.000) 2.911 2.413 ( 0.000 -0.391 -0.000) 0.391 2.413 ( 0.000 -0.391 0.000) 0.391 2.514 ( 0.000 0.945 -0.000) 0.945 2.514 ( 0.000 0.945 0.000) 0.945 2.593 ( 0.000 0.922 -0.000) 0.922 2.593 ( 0.000 0.922 0.000) 0.922 2.637 ( 0.000 4.535 -0.000) 4.535 2.637 ( 0.000 4.535 0.000) 4.535 2.652 ( -0.000 6.296 -0.000) 6.296 2.652 ( -0.000 6.296 0.000) 6.296 2.913 ( 0.000 0.583 -0.000) 0.583 2.913 ( 0.000 0.583 0.000) 0.583 2.997 ( -0.000 0.281 -0.000) 0.281 2.997 ( -0.000 0.281 0.000) 0.281 3.161 ( 0.000 -1.066 -0.000) 1.066 3.161 ( 0.000 -1.066 0.000) 1.066 3.189 ( 0.000 -5.162 -0.000) 5.162 3.189 ( 0.000 -5.162 0.000) 5.162 3.512 ( 0.000 -2.930 -0.000) 2.930 3.512 ( 0.000 -2.930 0.000) 2.930 3.552 ( 0.000 -1.276 -0.000) 1.276 3.552 ( 0.000 -1.276 0.000) 1.276 3.614 ( 0.000 5.316 -0.000) 5.316 3.614 ( 0.000 5.316 0.000) 5.316 3.697 ( 0.000 6.460 -0.000) 6.460 3.697 ( 0.000 6.460 0.000) 6.460 3.799 ( 0.000 -4.434 -0.000) 4.434 3.799 ( 0.000 -4.434 0.000) 4.434 3.944 ( 0.000 -0.463 -0.000) 0.463 3.944 ( 0.000 -0.463 0.000) 0.463 3.992 ( 0.000 6.154 -0.000) 6.154 3.992 ( 0.000 6.154 0.000) 6.154 4.010 ( -0.000 4.396 -0.000) 4.396 4.010 ( -0.000 4.396 0.000) 4.396 4.190 ( -0.000 -1.598 -0.000) 1.598 4.190 ( -0.000 -1.598 0.000) 1.598 4.239 ( 0.000 -2.471 -0.000) 2.471 4.239 ( 0.000 -2.471 0.000) 2.471 4.382 ( 0.000 9.118 -0.000) 9.118 4.382 ( 0.000 9.118 0.000) 9.118 4.507 ( 0.000 10.836 -0.000) 10.836 4.507 ( 0.000 10.836 0.000) 10.836 4.718 ( -0.000 -2.337 -0.000) 2.337 4.718 ( -0.000 -2.337 0.000) 2.337 4.759 ( 0.000 -1.387 -0.000) 1.387 4.759 ( 0.000 -1.387 0.000) 1.387 5.012 ( 0.000 -2.773 -0.000) 2.773 5.012 ( 0.000 -2.773 0.000) 2.773 5.099 ( 0.000 -4.090 -0.000) 4.090 5.099 ( 0.000 -4.090 0.000) 4.090 5.824 ( 0.000 -3.714 -0.000) 3.714 5.824 ( 0.000 -3.714 0.000) 3.714 5.904 ( 0.000 -2.950 -0.000) 2.950 5.904 ( 0.000 -2.950 0.000) 2.950 ======================= Grid point 130 (43/54) ======================= q-point: ( 0.00 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 0.000 13.092 -4.179) 13.743 0.881 ( 0.000 13.092 4.179) 13.743 0.949 ( 0.000 10.882 -4.295) 11.699 0.949 ( 0.000 10.882 4.295) 11.699 1.206 ( 0.000 7.699 -4.843) 9.096 1.206 ( 0.000 7.699 4.843) 9.096 1.365 ( 0.000 7.965 -10.849) 13.459 1.365 ( 0.000 7.965 10.849) 13.459 1.449 ( 0.000 5.095 -5.149) 7.244 1.449 ( 0.000 5.095 5.149) 7.244 1.523 ( 0.000 6.129 -5.424) 8.184 1.523 ( 0.000 6.129 5.424) 8.184 1.639 ( 0.000 11.648 -6.125) 13.160 1.639 ( 0.000 11.648 6.125) 13.160 1.732 ( 0.000 0.527 -3.097) 3.142 1.732 ( 0.000 0.527 3.097) 3.142 1.936 ( 0.000 6.279 -1.299) 6.412 1.936 ( 0.000 6.279 1.299) 6.412 2.059 ( 0.000 4.720 -1.292) 4.894 2.059 ( 0.000 4.720 1.292) 4.894 2.151 ( 0.000 2.500 -3.656) 4.429 2.151 ( 0.000 2.500 3.656) 4.429 2.213 ( 0.000 1.051 -2.632) 2.834 2.213 ( 0.000 1.051 2.632) 2.834 2.252 ( 0.000 1.028 -1.029) 1.455 2.252 ( 0.000 1.028 1.029) 1.455 2.356 ( 0.000 1.567 -3.594) 3.921 2.356 ( 0.000 1.567 3.594) 3.921 2.382 ( 0.000 0.484 -5.275) 5.297 2.382 ( 0.000 0.484 5.275) 5.297 2.467 ( 0.000 1.908 -0.092) 1.911 2.467 ( 0.000 1.908 0.092) 1.911 2.554 ( 0.000 2.447 -3.064) 3.921 2.554 ( 0.000 2.447 3.064) 3.921 2.628 ( 0.000 4.404 -3.899) 5.882 2.628 ( 0.000 4.404 3.899) 5.882 2.770 ( 0.000 5.386 -0.202) 5.390 2.770 ( 0.000 5.386 0.202) 5.390 2.841 ( 0.000 4.614 -0.262) 4.621 2.841 ( 0.000 4.614 0.262) 4.621 2.892 ( 0.000 8.599 -1.601) 8.747 2.892 ( 0.000 8.599 1.601) 8.747 2.984 ( 0.000 -2.507 -1.692) 3.025 2.984 ( 0.000 -2.507 1.692) 3.025 3.013 ( 0.000 5.062 -3.173) 5.975 3.013 ( 0.000 5.062 3.173) 5.975 3.173 ( 0.000 -0.066 -3.172) 3.173 3.173 ( 0.000 -0.066 3.172) 3.173 3.465 ( 0.000 -2.213 -0.393) 2.248 3.465 ( 0.000 -2.213 0.393) 2.248 3.539 ( 0.000 -2.018 -0.216) 2.029 3.539 ( 0.000 -2.018 0.216) 2.029 3.633 ( 0.000 -3.649 -1.236) 3.853 3.633 ( 0.000 -3.649 1.236) 3.853 3.786 ( 0.000 7.225 -0.460) 7.240 3.786 ( 0.000 7.225 0.460) 7.240 3.847 ( 0.000 2.749 -1.466) 3.115 3.847 ( 0.000 2.749 1.466) 3.115 3.943 ( 0.000 0.694 -1.891) 2.014 3.943 ( 0.000 0.694 1.891) 2.014 4.027 ( 0.000 -0.843 -0.147) 0.855 4.027 ( 0.000 -0.843 0.147) 0.855 4.062 ( 0.000 2.244 -0.817) 2.388 4.062 ( 0.000 2.244 0.817) 2.388 4.156 ( 0.000 4.709 -0.479) 4.733 4.156 ( 0.000 4.709 0.479) 4.733 4.202 ( 0.000 -3.251 -0.440) 3.281 4.202 ( 0.000 -3.251 0.440) 3.281 4.517 ( 0.000 2.937 -0.929) 3.081 4.517 ( 0.000 2.937 0.929) 3.081 4.621 ( 0.000 1.699 -2.052) 2.664 4.621 ( 0.000 1.699 2.052) 2.664 4.712 ( 0.000 -3.246 -2.545) 4.125 4.712 ( 0.000 -3.246 2.545) 4.125 4.841 ( 0.000 9.168 -6.232) 11.086 4.841 ( 0.000 9.168 6.232) 11.086 4.908 ( 0.000 -3.227 -3.033) 4.429 4.908 ( 0.000 -3.227 3.033) 4.429 5.051 ( 0.000 -5.129 -0.461) 5.149 5.051 ( 0.000 -5.129 0.461) 5.149 5.739 ( 0.000 -3.643 -2.532) 4.437 5.739 ( 0.000 -3.643 2.532) 4.437 5.842 ( 0.000 -3.789 -1.399) 4.039 5.842 ( 0.000 -3.789 1.399) 4.039 ======================= Grid point 132 (44/54) ======================= q-point: ( 0.25 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 2.462 11.969 -3.484) 12.707 0.905 ( 2.462 11.969 3.484) 12.707 0.962 ( 1.407 9.166 -6.070) 11.083 0.962 ( 1.407 9.166 6.070) 11.083 1.194 ( -1.838 10.458 -2.575) 10.927 1.194 ( -1.838 10.458 2.575) 10.927 1.325 ( -4.824 5.659 -0.865) 7.487 1.325 ( -4.824 5.659 0.865) 7.487 1.432 ( -0.454 7.795 -5.960) 9.823 1.432 ( -0.454 7.795 5.960) 9.823 1.489 ( -0.141 2.905 -3.498) 4.549 1.489 ( -0.141 2.905 3.498) 4.549 1.699 ( 2.278 9.108 -1.097) 9.453 1.699 ( 2.278 9.108 1.097) 9.453 1.771 ( 4.013 3.365 -5.467) 7.571 1.771 ( 4.013 3.365 5.467) 7.571 1.959 ( 2.559 5.095 -1.628) 5.929 1.959 ( 2.559 5.095 1.628) 5.929 2.046 ( -1.463 6.298 -1.121) 6.562 2.046 ( -1.463 6.298 1.121) 6.562 2.144 ( -0.407 2.261 -2.460) 3.366 2.144 ( -0.407 2.261 2.460) 3.366 2.194 ( -1.398 2.253 -2.220) 3.459 2.194 ( -1.398 2.253 2.220) 3.459 2.232 ( -1.849 0.458 -1.276) 2.292 2.232 ( -1.849 0.458 1.276) 2.292 2.328 ( -2.126 2.864 -3.061) 4.700 2.328 ( -2.126 2.864 3.061) 4.700 2.403 ( 1.268 0.657 -2.994) 3.317 2.403 ( 1.268 0.657 2.994) 3.317 2.432 ( -3.915 4.456 -2.382) 6.392 2.432 ( -3.915 4.456 2.382) 6.392 2.553 ( 0.544 2.779 -1.428) 3.172 2.553 ( 0.544 2.779 1.428) 3.172 2.618 ( -1.536 3.906 -4.519) 6.168 2.618 ( -1.536 3.906 4.519) 6.168 2.722 ( -0.803 2.783 -2.137) 3.600 2.722 ( -0.803 2.783 2.137) 3.600 2.818 ( -2.257 6.669 -2.074) 7.340 2.818 ( -2.257 6.669 2.074) 7.340 2.947 ( 1.122 3.735 -0.309) 3.912 2.947 ( 1.122 3.735 0.309) 3.912 2.998 ( 2.458 1.303 -3.055) 4.132 2.998 ( 2.458 1.303 3.055) 4.132 3.059 ( 4.429 2.021 -3.248) 5.852 3.059 ( 4.429 2.021 3.248) 5.852 3.177 ( 0.096 1.174 -2.503) 2.767 3.177 ( 0.096 1.174 2.503) 2.767 3.463 ( -0.193 -2.240 -0.449) 2.293 3.463 ( -0.193 -2.240 0.449) 2.293 3.520 ( -1.437 -2.342 -0.181) 2.754 3.520 ( -1.437 -2.342 0.181) 2.754 3.657 ( 1.994 -3.177 -0.936) 3.866 3.657 ( 1.994 -3.177 0.936) 3.866 3.775 ( -0.705 6.167 -0.065) 6.207 3.775 ( -0.705 6.167 0.065) 6.207 3.825 ( -2.206 1.772 -1.032) 3.012 3.825 ( -2.206 1.772 1.032) 3.012 3.944 ( 0.156 1.617 -1.540) 2.239 3.944 ( 0.156 1.617 1.540) 2.239 4.046 ( 1.757 -1.308 -0.722) 2.306 4.046 ( 1.757 -1.308 0.722) 2.306 4.094 ( 2.643 4.626 -1.125) 5.445 4.094 ( 2.643 4.626 1.125) 5.445 4.172 ( 1.223 2.486 -0.278) 2.784 4.172 ( 1.223 2.486 0.278) 2.784 4.198 ( -0.283 -1.498 -0.246) 1.544 4.198 ( -0.283 -1.498 0.246) 1.545 4.527 ( 1.080 3.594 -1.242) 3.953 4.527 ( 1.080 3.594 1.242) 3.953 4.616 ( -0.643 0.698 -2.276) 2.466 4.616 ( -0.643 0.698 2.276) 2.466 4.691 ( -1.809 -2.003 -1.892) 3.296 4.691 ( -1.809 -2.003 1.892) 3.296 4.817 ( -1.832 6.158 -3.943) 7.538 4.817 ( -1.832 6.158 3.943) 7.538 4.930 ( 1.722 -2.247 -3.101) 4.199 4.930 ( 1.722 -2.247 3.101) 4.199 5.038 ( -1.229 -4.446 -0.898) 4.699 5.038 ( -1.229 -4.446 0.898) 4.699 5.742 ( 0.231 -3.792 -1.845) 4.223 5.742 ( 0.231 -3.792 1.845) 4.223 5.839 ( -0.242 -3.713 -1.040) 3.863 5.839 ( -0.242 -3.713 1.040) 3.863 ======================= Grid point 134 (45/54) ======================= q-point: (-0.50 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 0.000 8.134 -0.000) 8.134 0.944 ( 0.000 8.134 0.000) 8.134 0.975 ( 0.000 9.865 -0.000) 9.865 0.975 ( 0.000 9.865 0.000) 9.865 1.172 ( -0.000 12.586 -0.000) 12.586 1.172 ( -0.000 12.586 0.000) 12.586 1.251 ( 0.000 6.563 -0.000) 6.563 1.251 ( 0.000 6.563 0.000) 6.563 1.460 ( 0.000 2.870 -0.000) 2.870 1.460 ( 0.000 2.870 0.000) 2.870 1.476 ( 0.000 4.875 -0.000) 4.875 1.476 ( 0.000 4.875 0.000) 4.875 1.715 ( 0.000 6.133 -0.000) 6.133 1.715 ( 0.000 6.133 0.000) 6.133 1.814 ( -0.000 6.528 -0.000) 6.528 1.814 ( 0.000 6.528 0.000) 6.528 2.004 ( 0.000 3.514 -0.000) 3.514 2.004 ( 0.000 3.514 0.000) 3.514 2.021 ( 0.000 7.686 -0.000) 7.686 2.021 ( 0.000 7.686 0.000) 7.686 2.134 ( 0.000 1.404 -0.000) 1.404 2.134 ( 0.000 1.404 0.000) 1.404 2.190 ( -0.000 5.133 -0.000) 5.133 2.190 ( -0.000 5.133 0.000) 5.133 2.206 ( 0.000 -0.814 -0.000) 0.814 2.206 ( 0.000 -0.814 0.000) 0.814 2.307 ( -0.000 6.720 -0.000) 6.720 2.307 ( -0.000 6.720 0.000) 6.720 2.375 ( 0.000 3.577 -0.000) 3.577 2.375 ( 0.000 3.577 0.000) 3.577 2.417 ( 0.000 2.004 -0.000) 2.004 2.417 ( 0.000 2.004 0.000) 2.004 2.564 ( 0.000 4.388 -0.000) 4.388 2.564 ( 0.000 4.388 0.000) 4.388 2.600 ( -0.000 0.208 -0.000) 0.208 2.600 ( -0.000 0.208 0.000) 0.208 2.730 ( 0.000 3.366 -0.000) 3.366 2.730 ( 0.000 3.366 0.000) 3.366 2.786 ( 0.000 4.471 -0.000) 4.471 2.786 ( 0.000 4.471 0.000) 4.471 2.953 ( 0.000 3.795 -0.000) 3.795 2.953 ( 0.000 3.795 0.000) 3.795 3.022 ( 0.000 1.863 -0.000) 1.863 3.022 ( 0.000 1.863 0.000) 1.863 3.118 ( 0.000 -0.496 -0.000) 0.496 3.118 ( 0.000 -0.496 0.000) 0.496 3.171 ( 0.000 3.333 -0.000) 3.333 3.171 ( 0.000 3.333 0.000) 3.333 3.461 ( 0.000 -2.331 -0.000) 2.331 3.461 ( 0.000 -2.331 0.000) 2.331 3.505 ( 0.000 -2.467 -0.000) 2.467 3.505 ( 0.000 -2.467 0.000) 2.467 3.680 ( 0.000 -2.162 -0.000) 2.162 3.680 ( 0.000 -2.162 0.000) 2.162 3.783 ( -0.000 5.005 -0.000) 5.005 3.783 ( -0.000 5.005 0.000) 5.005 3.784 ( 0.000 0.721 -0.000) 0.721 3.784 ( 0.000 0.721 0.000) 0.721 3.946 ( 0.000 2.436 -0.000) 2.436 3.946 ( 0.000 2.436 0.000) 2.436 4.069 ( -0.000 -0.481 -0.000) 0.481 4.069 ( -0.000 -0.481 0.000) 0.481 4.120 ( 0.000 3.826 -0.000) 3.826 4.120 ( 0.000 3.826 0.000) 3.826 4.183 ( 0.000 -1.694 -0.000) 1.694 4.183 ( 0.000 -1.694 0.000) 1.694 4.198 ( 0.000 3.767 -0.000) 3.767 4.198 ( 0.000 3.767 0.000) 3.767 4.544 ( 0.000 5.511 -0.000) 5.511 4.544 ( 0.000 5.511 0.000) 5.511 4.602 ( 0.000 -1.551 -0.000) 1.551 4.602 ( 0.000 -1.551 0.000) 1.551 4.672 ( 0.000 -1.145 -0.000) 1.145 4.672 ( 0.000 -1.145 0.000) 1.145 4.797 ( 0.000 4.800 -0.000) 4.800 4.797 ( 0.000 4.800 0.000) 4.800 4.950 ( 0.000 -3.008 -0.000) 3.008 4.950 ( 0.000 -3.008 0.000) 3.008 5.022 ( 0.000 -3.347 -0.000) 3.347 5.022 ( 0.000 -3.347 0.000) 3.347 5.744 ( 0.000 -3.954 -0.000) 3.954 5.744 ( 0.000 -3.954 0.000) 3.954 5.837 ( 0.000 -3.623 -0.000) 3.623 5.837 ( 0.000 -3.623 0.000) 3.623 ======================= Grid point 140 (46/54) ======================= q-point: ( 0.00 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 0.000 12.409 -0.164) 12.410 1.139 ( 0.000 12.409 0.164) 12.410 1.183 ( 0.000 12.097 -0.122) 12.098 1.183 ( 0.000 12.097 0.122) 12.098 1.352 ( 0.000 6.559 -2.760) 7.116 1.352 ( 0.000 6.559 2.760) 7.116 1.491 ( 0.000 1.149 -3.991) 4.154 1.491 ( 0.000 1.149 3.991) 4.154 1.541 ( 0.000 9.156 -7.119) 11.598 1.541 ( 0.000 9.156 7.119) 11.598 1.638 ( 0.000 4.707 -6.217) 7.797 1.638 ( 0.000 4.707 6.217) 7.797 1.738 ( 0.000 5.260 -0.598) 5.294 1.738 ( 0.000 5.260 0.598) 5.294 1.841 ( 0.000 4.987 -5.830) 7.672 1.841 ( 0.000 4.987 5.830) 7.672 2.062 ( 0.000 2.996 -2.662) 4.008 2.062 ( 0.000 2.996 2.662) 4.008 2.125 ( 0.000 0.466 -2.625) 2.666 2.125 ( 0.000 0.466 2.625) 2.666 2.161 ( 0.000 0.286 -2.291) 2.309 2.161 ( 0.000 0.286 2.291) 2.309 2.229 ( 0.000 1.928 -2.207) 2.931 2.229 ( 0.000 1.928 2.207) 2.931 2.345 ( 0.000 5.598 -4.189) 6.992 2.345 ( 0.000 5.598 4.189) 6.992 2.383 ( 0.000 0.825 -5.004) 5.072 2.383 ( 0.000 0.825 5.004) 5.072 2.413 ( 0.000 3.590 -0.938) 3.710 2.413 ( 0.000 3.590 0.938) 3.710 2.493 ( 0.000 1.593 -0.704) 1.742 2.493 ( 0.000 1.593 0.704) 1.742 2.596 ( 0.000 2.413 -2.481) 3.461 2.596 ( 0.000 2.413 2.481) 3.461 2.692 ( 0.000 2.539 -3.045) 3.965 2.692 ( 0.000 2.539 3.045) 3.965 2.847 ( 0.000 0.494 -2.207) 2.262 2.847 ( 0.000 0.494 2.207) 2.262 2.871 ( 0.000 -0.643 -0.004) 0.643 2.871 ( 0.000 -0.643 0.004) 0.643 2.997 ( 0.000 4.992 -0.214) 4.996 2.997 ( 0.000 4.992 0.214) 4.996 3.043 ( 0.000 5.830 -1.673) 6.066 3.043 ( 0.000 5.830 1.673) 6.066 3.122 ( 0.000 5.285 -1.415) 5.471 3.122 ( 0.000 5.285 1.415) 5.471 3.303 ( 0.000 11.239 -2.244) 11.461 3.303 ( 0.000 11.239 2.244) 11.461 3.417 ( 0.000 -2.239 -0.782) 2.371 3.417 ( 0.000 -2.239 0.782) 2.371 3.505 ( 0.000 -1.489 -0.562) 1.592 3.505 ( 0.000 -1.489 0.562) 1.592 3.574 ( 0.000 -1.662 -1.943) 2.556 3.574 ( 0.000 -1.662 1.943) 2.556 3.774 ( 0.000 -4.856 -2.438) 5.434 3.774 ( 0.000 -4.856 2.438) 5.434 3.939 ( 0.000 3.399 -0.574) 3.447 3.939 ( 0.000 3.399 0.574) 3.447 3.972 ( 0.000 -0.506 -0.781) 0.931 3.972 ( 0.000 -0.506 0.781) 0.931 4.003 ( 0.000 1.374 -2.529) 2.878 4.003 ( 0.000 1.374 2.529) 2.878 4.120 ( 0.000 0.445 -1.750) 1.806 4.120 ( 0.000 0.445 1.750) 1.806 4.153 ( 0.000 1.601 -1.288) 2.055 4.153 ( 0.000 1.601 1.288) 2.055 4.236 ( 0.000 2.980 -0.569) 3.034 4.236 ( 0.000 2.980 0.569) 3.034 4.528 ( 0.000 -0.430 -0.084) 0.438 4.528 ( 0.000 -0.430 0.084) 0.438 4.608 ( 0.000 -4.902 -0.869) 4.978 4.608 ( 0.000 -4.902 0.869) 4.978 4.689 ( 0.000 1.956 -1.310) 2.354 4.689 ( 0.000 1.956 1.310) 2.354 4.834 ( 0.000 -4.018 -2.752) 4.870 4.834 ( 0.000 -4.018 2.752) 4.870 4.937 ( 0.000 -3.301 -1.375) 3.576 4.937 ( 0.000 -3.301 1.375) 3.576 4.979 ( 0.000 0.291 -5.858) 5.866 4.979 ( 0.000 0.291 5.858) 5.866 5.677 ( 0.000 -2.519 -1.653) 3.012 5.677 ( 0.000 -2.519 1.653) 3.012 5.770 ( 0.000 -3.421 -0.956) 3.552 5.770 ( 0.000 -3.421 0.956) 3.552 ======================= Grid point 142 (47/54) ======================= q-point: ( 0.25 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -1.237 10.957 -1.823) 11.176 1.129 ( -1.237 10.957 1.823) 11.176 1.178 ( 0.417 11.316 -1.265) 11.395 1.178 ( 0.417 11.316 1.265) 11.395 1.352 ( -0.927 4.390 -1.333) 4.681 1.352 ( -0.927 4.390 1.333) 4.681 1.453 ( -2.445 8.566 -1.995) 9.129 1.453 ( -2.445 8.566 1.995) 9.129 1.545 ( -0.516 5.605 -3.289) 6.519 1.545 ( -0.516 5.605 3.289) 6.519 1.615 ( -0.522 7.704 -3.651) 8.542 1.615 ( -0.522 7.704 3.651) 8.542 1.776 ( 3.068 2.577 -6.637) 7.753 1.776 ( 3.068 2.577 6.637) 7.753 1.870 ( 1.221 4.103 -5.449) 6.930 1.870 ( 1.221 4.103 5.449) 6.930 2.054 ( 0.772 2.893 -2.609) 3.971 2.054 ( 0.772 2.893 2.609) 3.971 2.128 ( 0.010 0.471 -2.195) 2.245 2.128 ( 0.010 0.471 2.195) 2.245 2.161 ( 0.120 0.200 -1.007) 1.034 2.161 ( 0.120 0.200 1.007) 1.034 2.216 ( -1.628 2.759 -1.796) 3.673 2.216 ( -1.628 2.759 1.796) 3.673 2.331 ( -0.912 5.151 -4.017) 6.595 2.331 ( -0.912 5.151 4.017) 6.595 2.366 ( -1.376 1.453 -3.952) 4.430 2.366 ( -1.376 1.453 3.952) 4.430 2.454 ( 2.078 3.508 -2.006) 4.545 2.454 ( 2.078 3.508 2.006) 4.545 2.486 ( 0.659 2.515 -2.254) 3.441 2.486 ( 0.659 2.515 2.254) 3.441 2.605 ( 1.094 2.647 -0.441) 2.898 2.605 ( 1.094 2.647 0.441) 2.898 2.692 ( -0.554 2.068 -1.990) 2.923 2.692 ( -0.554 2.068 1.990) 2.923 2.784 ( -3.209 3.992 -1.985) 5.493 2.784 ( -3.209 3.992 1.985) 5.493 2.851 ( -3.715 -1.343 -1.083) 4.096 2.851 ( -3.715 -1.343 1.083) 4.096 3.010 ( 2.134 3.900 -1.290) 4.629 3.010 ( 2.134 3.900 1.290) 4.629 3.076 ( 0.774 5.116 -1.914) 5.517 3.076 ( 0.774 5.116 1.914) 5.517 3.140 ( 2.640 5.006 -0.283) 5.667 3.140 ( 2.640 5.006 0.283) 5.667 3.309 ( 0.185 10.069 -1.698) 10.213 3.309 ( 0.185 10.069 1.698) 10.213 3.416 ( -0.033 -2.188 -0.581) 2.265 3.416 ( -0.033 -2.188 0.581) 2.265 3.487 ( -1.391 -0.956 -0.417) 1.738 3.487 ( -1.391 -0.956 0.417) 1.738 3.595 ( 1.763 -2.471 -1.513) 3.391 3.595 ( 1.763 -2.471 1.513) 3.391 3.761 ( -1.218 -4.173 -1.805) 4.707 3.761 ( -1.218 -4.173 1.805) 4.707 3.909 ( -2.073 4.105 -0.391) 4.615 3.909 ( -2.073 4.105 0.391) 4.615 3.994 ( 1.949 -2.245 -0.677) 3.049 3.994 ( 1.949 -2.245 0.677) 3.049 4.007 ( 0.479 2.084 -2.307) 3.146 4.007 ( 0.479 2.084 2.307) 3.146 4.113 ( -1.535 -1.317 -1.664) 2.619 4.113 ( -1.535 -1.317 1.664) 2.619 4.195 ( 3.883 3.314 -1.524) 5.328 4.195 ( 3.883 3.314 1.524) 5.328 4.254 ( 1.536 2.580 -0.809) 3.110 4.254 ( 1.536 2.580 0.809) 3.110 4.532 ( 0.427 -1.211 -0.573) 1.406 4.532 ( 0.427 -1.211 0.573) 1.406 4.588 ( -1.955 -4.106 -1.261) 4.719 4.588 ( -1.955 -4.106 1.261) 4.719 4.695 ( 0.499 1.993 -1.217) 2.388 4.695 ( 0.499 1.993 1.217) 2.388 4.831 ( -0.346 -3.444 -2.266) 4.137 4.831 ( -0.346 -3.444 2.266) 4.137 4.929 ( -0.663 -1.679 -0.878) 2.007 4.929 ( -0.663 -1.679 0.878) 2.007 4.969 ( -0.883 -1.631 -4.236) 4.624 4.969 ( -0.883 -1.631 4.236) 4.624 5.678 ( 0.060 -2.560 -1.188) 2.823 5.678 ( 0.060 -2.560 1.188) 2.823 5.769 ( -0.119 -3.371 -0.692) 3.444 5.769 ( -0.119 -3.371 0.692) 3.444 ======================= Grid point 144 (48/54) ======================= q-point: (-0.50 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 0.000 9.173 -0.000) 9.173 1.114 ( 0.000 9.173 0.000) 9.173 1.188 ( 0.000 10.678 -0.000) 10.678 1.188 ( 0.000 10.678 0.000) 10.678 1.334 ( 0.000 4.114 -0.000) 4.114 1.334 ( 0.000 4.114 0.000) 4.114 1.428 ( 0.000 11.497 -0.000) 11.497 1.428 ( 0.000 11.497 0.000) 11.497 1.542 ( 0.000 5.363 -0.000) 5.363 1.542 ( 0.000 5.363 0.000) 5.363 1.612 ( 0.000 8.101 -0.000) 8.101 1.612 ( 0.000 8.101 0.000) 8.101 1.832 ( 0.000 4.250 -0.000) 4.250 1.832 ( 0.000 4.250 0.000) 4.250 1.848 ( -0.000 0.536 -0.000) 0.536 1.848 ( -0.000 0.536 0.000) 0.536 2.092 ( 0.000 0.860 -0.000) 0.860 2.092 ( -0.000 0.860 0.000) 0.860 2.117 ( 0.000 4.819 -0.000) 4.819 2.117 ( -0.000 4.819 0.000) 4.819 2.170 ( -0.000 -1.655 -0.000) 1.655 2.170 ( -0.000 -1.655 0.000) 1.655 2.186 ( 0.000 3.911 -0.000) 3.911 2.186 ( 0.000 3.911 0.000) 3.911 2.313 ( 0.000 4.585 -0.000) 4.585 2.313 ( 0.000 4.585 0.000) 4.585 2.356 ( 0.000 0.558 -0.000) 0.558 2.356 ( 0.000 0.558 0.000) 0.558 2.455 ( 0.000 3.040 -0.000) 3.040 2.455 ( 0.000 3.040 0.000) 3.040 2.519 ( 0.000 4.635 -0.000) 4.635 2.519 ( 0.000 4.635 0.000) 4.635 2.630 ( -0.000 3.399 -0.000) 3.399 2.630 ( -0.000 3.399 0.000) 3.399 2.663 ( 0.000 3.058 -0.000) 3.058 2.663 ( 0.000 3.058 0.000) 3.058 2.772 ( -0.000 3.688 -0.000) 3.688 2.772 ( -0.000 3.688 0.000) 3.688 2.795 ( 0.000 -0.185 -0.000) 0.185 2.795 ( 0.000 -0.185 0.000) 0.185 3.042 ( -0.000 0.529 -0.000) 0.529 3.042 ( -0.000 0.529 0.000) 0.529 3.068 ( 0.000 6.184 -0.000) 6.184 3.068 ( 0.000 6.184 0.000) 6.184 3.177 ( 0.000 5.487 -0.000) 5.487 3.177 ( 0.000 5.487 0.000) 5.487 3.307 ( 0.000 8.750 -0.000) 8.750 3.307 ( 0.000 8.750 0.000) 8.750 3.416 ( 0.000 -2.114 -0.000) 2.114 3.416 ( 0.000 -2.114 0.000) 2.114 3.472 ( 0.000 -0.574 -0.000) 0.574 3.472 ( 0.000 -0.574 0.000) 0.574 3.615 ( 0.000 -3.249 -0.000) 3.249 3.615 ( 0.000 -3.249 0.000) 3.249 3.746 ( 0.000 -3.272 -0.000) 3.272 3.746 ( 0.000 -3.272 0.000) 3.272 3.889 ( 0.000 4.311 -0.000) 4.311 3.889 ( 0.000 4.311 0.000) 4.311 4.006 ( 0.000 0.427 -0.000) 0.427 4.006 ( 0.000 0.427 0.000) 0.427 4.029 ( 0.000 -1.592 -0.000) 1.592 4.029 ( -0.000 -1.592 0.000) 1.592 4.088 ( 0.000 -0.987 -0.000) 0.987 4.088 ( 0.000 -0.987 0.000) 0.987 4.237 ( 0.000 3.171 -0.000) 3.171 4.237 ( 0.000 3.171 0.000) 3.171 4.272 ( -0.000 2.438 -0.000) 2.438 4.272 ( -0.000 2.438 0.000) 2.438 4.543 ( 0.000 -3.417 -0.000) 3.417 4.543 ( 0.000 -3.417 0.000) 3.417 4.559 ( 0.000 -2.089 -0.000) 2.089 4.559 ( 0.000 -2.089 0.000) 2.089 4.701 ( 0.000 2.152 -0.000) 2.152 4.701 ( 0.000 2.152 0.000) 2.152 4.826 ( 0.000 -2.526 -0.000) 2.526 4.826 ( 0.000 -2.526 0.000) 2.526 4.922 ( 0.000 -0.173 -0.000) 0.173 4.922 ( 0.000 -0.173 0.000) 0.173 4.959 ( 0.000 -3.732 -0.000) 3.732 4.959 ( 0.000 -3.732 0.000) 3.732 5.678 ( 0.000 -2.603 -0.000) 2.603 5.678 ( 0.000 -2.603 0.000) 2.603 5.767 ( 0.000 -3.319 -0.000) 3.319 5.767 ( 0.000 -3.319 0.000) 3.319 ======================= Grid point 150 (49/54) ======================= q-point: ( 0.00 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 0.000 5.118 -3.373) 6.129 1.331 ( 0.000 5.118 3.373) 6.129 1.391 ( 0.000 9.537 -1.034) 9.593 1.391 ( 0.000 9.537 1.034) 9.593 1.494 ( 0.000 8.554 -1.047) 8.618 1.494 ( 0.000 8.554 1.047) 8.618 1.535 ( 0.000 3.628 -1.842) 4.069 1.535 ( 0.000 3.628 1.842) 4.069 1.670 ( 0.000 4.059 -3.681) 5.479 1.670 ( 0.000 4.059 3.681) 5.479 1.743 ( 0.000 6.107 -4.044) 7.325 1.743 ( 0.000 6.107 4.044) 7.325 1.887 ( 0.000 1.765 -4.223) 4.577 1.887 ( 0.000 1.765 4.223) 4.577 1.906 ( 0.000 7.756 -3.790) 8.633 1.906 ( 0.000 7.756 3.790) 8.633 2.031 ( 0.000 -3.671 -0.813) 3.760 2.031 ( 0.000 -3.671 0.813) 3.760 2.121 ( 0.000 0.585 -0.894) 1.069 2.121 ( 0.000 0.585 0.894) 1.069 2.186 ( 0.000 2.072 -1.414) 2.508 2.186 ( 0.000 2.072 1.414) 2.508 2.279 ( 0.000 1.367 -3.589) 3.841 2.279 ( 0.000 1.367 3.589) 3.841 2.377 ( 0.000 0.219 -1.192) 1.212 2.377 ( 0.000 0.219 1.192) 1.212 2.388 ( 0.000 -0.814 -4.569) 4.641 2.388 ( 0.000 -0.814 4.569) 4.641 2.463 ( 0.000 -0.271 -0.253) 0.371 2.463 ( 0.000 -0.271 0.253) 0.371 2.533 ( 0.000 2.062 -3.530) 4.088 2.533 ( 0.000 2.062 3.530) 4.088 2.634 ( 0.000 -1.076 -0.908) 1.408 2.634 ( 0.000 -1.076 0.908) 1.408 2.731 ( 0.000 -0.001 -3.409) 3.409 2.731 ( 0.000 -0.001 3.409) 3.409 2.870 ( 0.000 0.746 -1.544) 1.715 2.870 ( 0.000 0.746 1.544) 1.715 2.889 ( 0.000 7.264 -4.783) 8.697 2.889 ( 0.000 7.264 4.783) 8.697 3.092 ( 0.000 2.188 -1.742) 2.796 3.092 ( 0.000 2.188 1.742) 2.796 3.138 ( 0.000 5.420 -1.173) 5.546 3.138 ( 0.000 5.420 1.173) 5.546 3.206 ( 0.000 2.527 -0.996) 2.716 3.206 ( 0.000 2.527 0.996) 2.716 3.358 ( 0.000 -2.047 -0.204) 2.058 3.358 ( 0.000 -2.047 0.204) 2.058 3.484 ( 0.000 1.037 -0.054) 1.038 3.484 ( 0.000 1.037 0.054) 1.038 3.517 ( 0.000 4.181 -0.606) 4.225 3.517 ( 0.000 4.181 0.606) 4.225 3.603 ( 0.000 6.060 -1.221) 6.182 3.603 ( 0.000 6.060 1.221) 6.182 3.678 ( 0.000 -4.140 -1.736) 4.489 3.678 ( 0.000 -4.140 1.736) 4.489 3.912 ( 0.000 -1.741 -0.789) 1.911 3.912 ( 0.000 -1.741 0.789) 1.911 3.952 ( 0.000 -3.901 -1.373) 4.136 3.952 ( 0.000 -3.901 1.373) 4.136 4.057 ( 0.000 4.242 -0.122) 4.244 4.057 ( 0.000 4.242 0.122) 4.244 4.158 ( 0.000 2.731 -1.393) 3.065 4.158 ( 0.000 2.731 1.393) 3.065 4.196 ( 0.000 1.691 -0.707) 1.833 4.196 ( 0.000 1.691 0.707) 1.833 4.303 ( 0.000 4.251 -0.072) 4.251 4.303 ( 0.000 4.251 0.072) 4.251 4.496 ( 0.000 -3.277 -0.701) 3.351 4.496 ( 0.000 -3.277 0.701) 3.351 4.519 ( 0.000 -3.226 -0.874) 3.343 4.519 ( 0.000 -3.226 0.874) 3.343 4.695 ( 0.000 -2.080 -1.306) 2.456 4.695 ( 0.000 -2.080 1.306) 2.456 4.749 ( 0.000 -4.556 -1.894) 4.933 4.749 ( 0.000 -4.556 1.894) 4.933 4.837 ( 0.000 -4.765 -0.680) 4.814 4.837 ( 0.000 -4.765 0.680) 4.814 4.942 ( 0.000 -4.462 -4.678) 6.465 4.942 ( 0.000 -4.462 4.678) 6.465 5.644 ( 0.000 -0.811 -0.899) 1.211 5.644 ( 0.000 -0.811 0.899) 1.211 5.710 ( 0.000 -2.655 -0.358) 2.679 5.710 ( 0.000 -2.655 0.358) 2.679 ======================= Grid point 152 (50/54) ======================= q-point: ( 0.25 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( -1.408 6.270 -0.936) 6.494 1.320 ( -1.408 6.270 0.936) 6.494 1.360 ( -2.015 8.806 -1.448) 9.148 1.360 ( -2.015 8.806 1.448) 9.148 1.469 ( 0.172 7.294 -2.118) 7.598 1.469 ( 0.172 7.294 2.118) 7.598 1.590 ( 0.757 5.540 -2.975) 6.334 1.590 ( 0.757 5.540 2.975) 6.334 1.657 ( -0.269 5.214 -1.447) 5.417 1.657 ( -0.269 5.214 1.447) 5.417 1.745 ( 1.100 5.611 -3.572) 6.741 1.745 ( 1.100 5.611 3.572) 6.741 1.872 ( -0.685 2.968 -0.367) 3.068 1.872 ( -0.685 2.968 0.367) 3.068 1.921 ( -0.116 3.812 -1.348) 4.045 1.921 ( -0.116 3.812 1.348) 4.045 2.059 ( 3.662 -1.494 -1.077) 4.099 2.059 ( 3.662 -1.494 1.077) 4.099 2.122 ( -0.098 0.949 -0.826) 1.262 2.122 ( -0.098 0.949 0.826) 1.262 2.180 ( -0.155 1.891 -0.870) 2.087 2.180 ( -0.155 1.891 0.870) 2.087 2.275 ( -1.008 1.272 -2.530) 3.006 2.275 ( -1.008 1.272 2.530) 3.006 2.360 ( -0.748 0.209 -1.362) 1.568 2.360 ( -0.748 0.209 1.362) 1.568 2.403 ( -0.150 0.693 -3.325) 3.400 2.403 ( -0.150 0.693 3.325) 3.400 2.461 ( 0.148 0.102 -3.127) 3.132 2.461 ( 0.148 0.102 3.127) 3.132 2.541 ( 0.646 0.159 -2.759) 2.838 2.541 ( 0.646 0.159 2.759) 2.838 2.633 ( -0.199 -2.372 -0.580) 2.450 2.633 ( -0.199 -2.372 0.580) 2.450 2.685 ( -3.300 -1.183 -1.924) 3.999 2.685 ( -3.300 -1.183 1.924) 3.999 2.875 ( 0.539 2.376 -0.395) 2.468 2.875 ( 0.539 2.376 0.395) 2.468 2.889 ( 0.015 7.498 -3.846) 8.427 2.889 ( 0.015 7.498 3.846) 8.427 3.101 ( -0.506 4.870 -0.882) 4.975 3.101 ( -0.506 4.870 0.882) 4.975 3.149 ( 0.995 2.947 -2.050) 3.725 3.149 ( 0.995 2.947 2.050) 3.725 3.237 ( 3.664 3.479 -1.392) 5.241 3.237 ( 3.664 3.479 1.392) 5.241 3.364 ( 0.797 -1.859 -0.235) 2.037 3.364 ( 0.797 -1.859 0.235) 2.037 3.461 ( -2.517 1.798 -0.824) 3.202 3.461 ( -2.517 1.798 0.824) 3.202 3.513 ( -0.413 4.144 -0.188) 4.168 3.513 ( -0.413 4.144 0.188) 4.168 3.595 ( -0.585 3.560 -0.656) 3.666 3.595 ( -0.585 3.560 0.656) 3.666 3.678 ( 0.000 -3.664 -1.156) 3.842 3.678 ( 0.000 -3.664 1.156) 3.842 3.916 ( 0.364 -1.551 -1.245) 2.022 3.916 ( 0.364 -1.551 1.245) 2.022 3.944 ( -0.633 -3.524 -1.622) 3.930 3.944 ( -0.633 -3.524 1.622) 3.930 4.054 ( 0.062 4.061 -0.572) 4.102 4.054 ( 0.062 4.061 0.572) 4.102 4.150 ( -0.806 3.078 -0.905) 3.308 4.150 ( -0.806 3.078 0.905) 3.308 4.237 ( 3.501 1.057 -1.066) 3.809 4.237 ( 3.501 1.057 1.066) 3.809 4.304 ( -0.049 3.058 -0.594) 3.116 4.304 ( -0.049 3.058 0.594) 3.116 4.488 ( -0.723 -3.035 -0.672) 3.192 4.488 ( -0.723 -3.035 0.672) 3.192 4.515 ( -0.451 -2.948 -0.732) 3.071 4.515 ( -0.451 -2.948 0.732) 3.071 4.705 ( 0.889 -1.733 -1.102) 2.238 4.705 ( 0.889 -1.733 1.102) 2.238 4.747 ( -0.256 -4.779 -1.525) 5.023 4.747 ( -0.256 -4.779 1.525) 5.023 4.844 ( 0.844 -4.800 -1.146) 5.007 4.844 ( 0.844 -4.800 1.146) 5.007 4.923 ( -1.943 -4.028 -4.097) 6.065 4.923 ( -1.943 -4.028 4.097) 6.065 5.644 ( 0.028 -0.818 -0.642) 1.040 5.644 ( 0.028 -0.818 0.642) 1.040 5.709 ( -0.048 -2.621 -0.259) 2.634 5.709 ( -0.048 -2.621 0.259) 2.634 ======================= Grid point 154 (51/54) ======================= q-point: (-0.50 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 0.000 9.278 -0.000) 9.278 1.300 ( 0.000 9.278 0.000) 9.278 1.345 ( 0.000 5.564 -0.000) 5.564 1.345 ( 0.000 5.564 0.000) 5.564 1.479 ( 0.000 9.987 -0.000) 9.987 1.479 ( 0.000 9.987 0.000) 9.987 1.573 ( 0.000 3.216 -0.000) 3.216 1.573 ( 0.000 3.216 0.000) 3.216 1.661 ( 0.000 6.519 -0.000) 6.519 1.661 ( 0.000 6.519 -0.000) 6.519 1.767 ( 0.000 6.444 0.000) 6.444 1.767 ( 0.000 6.444 0.000) 6.444 1.868 ( 0.000 0.031 -0.000) 0.031 1.868 ( 0.000 0.031 0.000) 0.031 1.909 ( 0.000 4.492 -0.000) 4.492 1.909 ( -0.000 4.492 0.000) 4.492 2.107 ( 0.000 1.366 -0.000) 1.366 2.107 ( 0.000 1.366 0.000) 1.366 2.125 ( 0.000 -0.429 -0.000) 0.429 2.125 ( 0.000 -0.429 0.000) 0.429 2.197 ( 0.000 2.199 -0.000) 2.199 2.197 ( 0.000 2.199 0.000) 2.199 2.238 ( 0.000 0.077 -0.000) 0.077 2.238 ( -0.000 0.077 0.000) 0.077 2.368 ( -0.000 2.426 -0.000) 2.426 2.368 ( 0.000 2.426 0.000) 2.426 2.375 ( 0.000 1.306 0.000) 1.306 2.375 ( 0.000 1.306 -0.000) 1.306 2.469 ( 0.000 -0.524 -0.000) 0.524 2.469 ( 0.000 -0.524 0.000) 0.524 2.546 ( 0.000 -2.702 -0.000) 2.702 2.546 ( 0.000 -2.702 0.000) 2.702 2.634 ( -0.000 -2.435 -0.000) 2.435 2.634 ( -0.000 -2.435 0.000) 2.435 2.653 ( 0.000 -1.673 -0.000) 1.673 2.653 ( 0.000 -1.673 0.000) 1.673 2.885 ( 0.000 6.908 -0.003) 6.908 2.885 ( 0.000 6.908 0.001) 6.908 2.886 ( -0.000 3.967 -0.001) 3.967 2.886 ( -0.000 3.967 0.003) 3.967 3.091 ( 0.000 5.668 -0.000) 5.668 3.091 ( 0.000 5.668 0.000) 5.668 3.157 ( 0.000 3.199 -0.000) 3.199 3.157 ( 0.000 3.199 0.000) 3.199 3.287 ( 0.000 3.494 0.000) 3.494 3.287 ( 0.000 3.494 0.000) 3.494 3.393 ( 0.000 -2.036 0.000) 2.036 3.393 ( 0.000 -2.036 -0.000) 2.036 3.408 ( -0.000 3.240 0.000) 3.240 3.408 ( 0.000 3.240 0.000) 3.240 3.508 ( 0.000 3.910 0.000) 3.910 3.508 ( 0.000 3.910 0.000) 3.910 3.589 ( 0.000 1.470 -0.000) 1.470 3.589 ( 0.000 1.470 0.000) 1.470 3.678 ( 0.000 -3.392 0.000) 3.392 3.678 ( 0.000 -3.392 0.000) 3.392 3.920 ( -0.000 -0.613 -0.000) 0.613 3.920 ( -0.000 -0.613 0.000) 0.613 3.938 ( 0.000 -4.233 -0.000) 4.233 3.938 ( 0.000 -4.233 0.000) 4.233 4.057 ( 0.000 3.975 0.000) 3.975 4.057 ( 0.000 3.975 0.000) 3.975 4.139 ( 0.000 3.440 -0.000) 3.440 4.139 ( 0.000 3.440 0.000) 3.440 4.282 ( 0.000 1.714 -0.000) 1.714 4.282 ( 0.000 1.714 0.000) 1.714 4.297 ( -0.000 0.693 -0.000) 0.693 4.297 ( -0.000 0.693 0.000) 0.693 4.480 ( 0.000 -2.692 0.000) 2.692 4.480 ( 0.000 -2.692 0.000) 2.692 4.508 ( 0.000 -2.687 -0.000) 2.687 4.508 ( 0.000 -2.687 0.000) 2.687 4.716 ( 0.000 -1.037 0.000) 1.037 4.716 ( 0.000 -1.037 0.000) 1.037 4.743 ( 0.000 -5.397 -0.000) 5.397 4.743 ( 0.000 -5.397 -0.000) 5.397 4.861 ( 0.000 -5.568 -0.000) 5.568 4.861 ( 0.000 -5.568 0.000) 5.568 4.893 ( -0.000 -2.807 -0.000) 2.807 4.893 ( -0.000 -2.807 0.000) 2.807 5.645 ( 0.000 -0.826 -0.000) 0.826 5.645 ( 0.000 -0.826 0.000) 0.826 5.708 ( 0.000 -2.586 0.000) 2.586 5.708 ( 0.000 -2.586 0.000) 2.586 ======================= Grid point 160 (52/54) ======================= q-point: ( 0.00 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( 0.000 1.487 -1.650) 2.221 1.387 ( 0.000 1.487 1.650) 2.221 1.514 ( 0.000 2.289 -0.066) 2.290 1.514 ( 0.000 2.289 0.066) 2.290 1.630 ( 0.000 5.275 -0.489) 5.298 1.630 ( 0.000 5.275 0.489) 5.298 1.652 ( 0.000 5.930 -1.762) 6.186 1.652 ( 0.000 5.930 1.762) 6.186 1.723 ( 0.000 1.067 -1.929) 2.205 1.723 ( 0.000 1.067 1.929) 2.205 1.821 ( 0.000 -1.733 -1.708) 2.433 1.821 ( 0.000 -1.733 1.708) 2.433 1.866 ( 0.000 1.312 -1.096) 1.709 1.866 ( 0.000 1.312 1.096) 1.709 1.961 ( 0.000 -2.824 -0.380) 2.850 1.961 ( 0.000 -2.824 0.380) 2.850 2.040 ( 0.000 3.773 -3.135) 4.906 2.040 ( 0.000 3.773 3.135) 4.906 2.174 ( 0.000 3.044 -1.165) 3.259 2.174 ( 0.000 3.044 1.165) 3.259 2.250 ( 0.000 4.081 -3.070) 5.107 2.250 ( 0.000 4.081 3.070) 5.107 2.282 ( 0.000 0.143 -0.718) 0.732 2.282 ( 0.000 0.143 0.718) 0.732 2.350 ( 0.000 -2.966 -4.701) 5.558 2.350 ( 0.000 -2.966 4.701) 5.558 2.369 ( 0.000 -0.547 -1.364) 1.470 2.369 ( 0.000 -0.547 1.364) 1.470 2.447 ( 0.000 -0.825 -1.616) 1.815 2.447 ( 0.000 -0.825 1.616) 1.815 2.509 ( 0.000 -4.780 -4.968) 6.894 2.509 ( 0.000 -4.780 4.968) 6.894 2.623 ( 0.000 2.764 -0.809) 2.880 2.623 ( 0.000 2.764 0.809) 2.880 2.710 ( 0.000 -2.199 -1.533) 2.680 2.710 ( 0.000 -2.199 1.533) 2.680 2.909 ( 0.000 2.938 -2.099) 3.611 2.909 ( 0.000 2.938 2.099) 3.611 2.982 ( 0.000 -0.280 -0.684) 0.739 2.982 ( 0.000 -0.280 0.684) 0.739 3.118 ( 0.000 1.069 -1.752) 2.053 3.118 ( 0.000 1.069 1.752) 2.053 3.229 ( 0.000 2.713 -2.428) 3.641 3.229 ( 0.000 2.713 2.428) 3.641 3.253 ( 0.000 2.366 -1.238) 2.670 3.253 ( 0.000 2.366 1.238) 2.670 3.331 ( 0.000 0.357 -0.915) 0.982 3.331 ( 0.000 0.357 0.915) 0.982 3.479 ( 0.000 -1.937 -0.100) 1.940 3.479 ( 0.000 -1.937 0.100) 1.940 3.571 ( 0.000 2.535 -0.397) 2.566 3.571 ( 0.000 2.535 0.397) 2.566 3.616 ( 0.000 -1.757 -0.073) 1.758 3.616 ( 0.000 -1.757 0.073) 1.758 3.725 ( 0.000 3.442 -1.333) 3.691 3.725 ( 0.000 3.442 1.333) 3.691 3.875 ( 0.000 -1.750 -0.335) 1.781 3.875 ( 0.000 -1.750 0.335) 1.781 3.907 ( 0.000 -0.609 -0.182) 0.635 3.907 ( 0.000 -0.609 0.182) 0.635 4.137 ( 0.000 3.985 -0.052) 3.985 4.137 ( 0.000 3.985 0.052) 3.986 4.189 ( 0.000 -0.379 -0.908) 0.984 4.189 ( 0.000 -0.379 0.908) 0.984 4.216 ( 0.000 0.509 -0.310) 0.596 4.216 ( 0.000 0.509 0.310) 0.596 4.402 ( 0.000 4.531 -0.377) 4.547 4.402 ( 0.000 4.531 0.377) 4.547 4.447 ( 0.000 -0.888 -0.467) 1.003 4.447 ( 0.000 -0.888 0.467) 1.003 4.469 ( 0.000 -1.376 -0.670) 1.531 4.469 ( 0.000 -1.376 0.670) 1.531 4.612 ( 0.000 -4.107 -0.133) 4.109 4.612 ( 0.000 -4.107 0.133) 4.109 4.645 ( 0.000 -5.552 -0.444) 5.570 4.645 ( 0.000 -5.552 0.444) 5.570 4.794 ( 0.000 -0.110 -0.192) 0.221 4.794 ( 0.000 -0.110 0.192) 0.221 4.850 ( 0.000 -3.408 -1.201) 3.613 4.850 ( 0.000 -3.408 1.201) 3.613 5.643 ( 0.000 0.567 -0.401) 0.694 5.643 ( 0.000 0.567 0.401) 0.694 5.667 ( 0.000 -1.634 -0.068) 1.636 5.667 ( 0.000 -1.634 0.068) 1.636 ======================= Grid point 162 (53/54) ======================= q-point: ( 0.25 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 1.573 2.541 -1.072) 3.175 1.400 ( 1.573 2.541 1.072) 3.175 1.505 ( -2.677 3.216 -0.832) 4.266 1.505 ( -2.677 3.216 0.832) 4.266 1.572 ( 0.265 4.307 -1.445) 4.551 1.572 ( 0.265 4.307 1.445) 4.551 1.696 ( -2.444 3.550 -2.861) 5.173 1.696 ( -2.444 3.550 2.861) 5.173 1.747 ( 3.638 3.416 -1.760) 5.292 1.747 ( 3.638 3.416 1.760) 5.292 1.804 ( -0.093 -1.044 -1.920) 2.188 1.804 ( -0.093 -1.044 1.920) 2.188 1.874 ( 0.501 1.731 -0.784) 1.965 1.874 ( 0.501 1.731 0.784) 1.965 1.948 ( -1.368 -2.743 -0.939) 3.206 1.948 ( -1.368 -2.743 0.939) 3.206 2.073 ( 3.626 2.220 -1.491) 4.505 2.073 ( 3.626 2.220 1.491) 4.505 2.174 ( -0.345 2.706 -1.528) 3.127 2.174 ( -0.345 2.706 1.528) 3.127 2.235 ( -0.939 2.415 -1.726) 3.114 2.235 ( -0.939 2.415 1.726) 3.114 2.284 ( -0.982 2.162 -0.430) 2.414 2.284 ( -0.982 2.162 0.430) 2.414 2.342 ( 0.827 -2.379 -4.712) 5.343 2.342 ( 0.827 -2.379 4.712) 5.343 2.400 ( 2.122 -0.333 -0.194) 2.157 2.400 ( 2.122 -0.333 0.194) 2.157 2.461 ( 0.760 -1.269 -2.156) 2.615 2.461 ( 0.760 -1.269 2.156) 2.615 2.486 ( -1.854 -4.361 -3.569) 5.933 2.486 ( -1.854 -4.361 3.569) 5.933 2.600 ( -2.132 2.045 -0.359) 2.976 2.600 ( -2.132 2.045 0.359) 2.976 2.665 ( -3.968 -2.176 -2.437) 5.140 2.665 ( -3.968 -2.176 2.437) 5.140 2.912 ( 0.936 1.780 -0.608) 2.101 2.912 ( 0.936 1.780 0.608) 2.101 2.971 ( -0.947 0.049 -0.442) 1.046 2.971 ( -0.947 0.049 0.442) 1.046 3.178 ( 3.984 2.658 -1.719) 5.089 3.178 ( 3.984 2.658 1.719) 5.089 3.228 ( -0.231 3.514 -1.112) 3.693 3.228 ( -0.231 3.514 1.112) 3.693 3.265 ( 1.811 -0.097 -2.039) 2.729 3.265 ( 1.811 -0.097 2.039) 2.729 3.331 ( -0.233 -0.550 -0.727) 0.940 3.331 ( -0.233 -0.550 0.727) 0.940 3.494 ( 1.906 0.666 -0.295) 2.041 3.494 ( 1.906 0.666 0.295) 2.041 3.569 ( -0.153 2.562 -0.439) 2.604 3.569 ( -0.153 2.562 0.439) 2.604 3.614 ( -0.224 -1.818 -0.025) 1.832 3.614 ( -0.224 -1.818 0.025) 1.832 3.685 ( -4.041 2.419 -1.206) 4.861 3.685 ( -4.041 2.419 1.206) 4.861 3.879 ( 0.413 -1.458 -0.323) 1.549 3.879 ( 0.413 -1.458 0.323) 1.549 3.902 ( -0.425 -0.938 -0.265) 1.063 3.902 ( -0.425 -0.938 0.265) 1.063 4.138 ( 0.171 3.956 -0.150) 3.962 4.138 ( 0.171 3.956 0.150) 3.962 4.184 ( -0.385 -0.219 -0.664) 0.798 4.184 ( -0.385 -0.219 0.664) 0.798 4.247 ( 3.006 0.215 -0.487) 3.053 4.247 ( 3.006 0.215 0.487) 3.053 4.371 ( -2.980 2.470 -0.403) 3.892 4.371 ( -2.980 2.470 0.403) 3.892 4.454 ( 0.692 0.045 -0.266) 0.742 4.454 ( 0.692 0.045 0.266) 0.742 4.476 ( 0.333 0.003 -0.576) 0.666 4.476 ( 0.333 0.003 0.576) 0.666 4.619 ( 0.615 -4.649 -0.307) 4.700 4.619 ( 0.615 -4.649 0.307) 4.700 4.641 ( -0.340 -5.608 -0.362) 5.630 4.641 ( -0.340 -5.608 0.362) 5.630 4.798 ( 0.368 -0.033 -0.222) 0.431 4.798 ( 0.368 -0.033 0.222) 0.431 4.843 ( -0.693 -3.028 -1.012) 3.267 4.843 ( -0.693 -3.028 1.012) 3.267 5.643 ( 0.035 0.594 -0.289) 0.661 5.643 ( 0.035 0.594 0.289) 0.661 5.667 ( -0.018 -1.649 -0.060) 1.650 5.667 ( -0.018 -1.649 0.060) 1.650 ======================= Grid point 164 (54/54) ======================= q-point: (-0.50 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( -0.000 3.649 -0.000) 3.649 1.439 ( 0.000 3.649 0.000) 3.649 1.448 ( -0.000 4.119 -0.000) 4.119 1.448 ( 0.000 4.119 -0.000) 4.119 1.610 ( 0.000 2.387 -0.000) 2.387 1.610 ( 0.000 2.387 0.000) 2.387 1.640 ( -0.000 3.457 -0.000) 3.457 1.640 ( -0.000 3.457 0.000) 3.457 1.782 ( 0.000 4.741 -0.000) 4.741 1.782 ( 0.000 4.741 -0.000) 4.741 1.807 ( 0.000 -0.044 0.000) 0.044 1.807 ( 0.000 -0.044 0.000) 0.044 1.888 ( -0.000 1.116 -0.000) 1.116 1.888 ( 0.000 1.116 0.000) 1.116 1.925 ( 0.000 -2.743 -0.000) 2.743 1.925 ( 0.000 -2.743 0.000) 2.743 2.143 ( 0.000 1.177 -0.000) 1.177 2.143 ( 0.000 1.177 0.000) 1.177 2.152 ( -0.000 1.531 -0.000) 1.531 2.152 ( 0.000 1.531 0.000) 1.531 2.223 ( 0.000 1.580 -0.000) 1.580 2.223 ( 0.000 1.580 0.000) 1.580 2.260 ( -0.000 3.122 -0.000) 3.122 2.260 ( -0.000 3.122 0.000) 3.122 2.377 ( 0.000 -2.117 0.000) 2.117 2.377 ( 0.000 -2.117 0.000) 2.117 2.397 ( -0.000 -1.262 -0.000) 1.262 2.397 ( 0.000 -1.262 0.000) 1.262 2.466 ( -0.000 0.812 -0.000) 0.812 2.466 ( -0.000 0.812 0.000) 0.812 2.469 ( 0.000 -1.062 -0.000) 1.062 2.469 ( 0.000 -1.062 0.000) 1.062 2.599 ( -0.000 -1.778 -0.000) 1.778 2.599 ( 0.000 -1.778 0.000) 1.778 2.600 ( -0.000 -2.567 -0.000) 2.567 2.600 ( 0.000 -2.567 0.000) 2.567 2.930 ( 0.000 1.854 0.000) 1.854 2.930 ( 0.000 1.854 0.000) 1.854 2.957 ( -0.000 0.130 -0.000) 0.130 2.957 ( 0.000 0.130 0.000) 0.130 3.215 ( 0.000 2.905 -0.000) 2.905 3.215 ( 0.000 2.905 0.000) 2.905 3.219 ( -0.000 4.976 -0.000) 4.976 3.219 ( -0.000 4.976 0.000) 4.976 3.306 ( -0.000 -0.509 -0.000) 0.509 3.306 ( -0.000 -0.509 0.000) 0.509 3.316 ( 0.000 -3.817 -0.000) 3.817 3.316 ( 0.000 -3.817 0.000) 3.817 3.533 ( 0.000 6.817 0.000) 6.817 3.533 ( 0.000 6.817 0.000) 6.817 3.566 ( 0.000 2.344 0.000) 2.344 3.566 ( 0.000 2.344 0.000) 2.344 3.618 ( -1.133 -2.328 -0.045) 2.589 3.618 ( -0.984 -2.402 0.039) 2.596 3.618 ( 0.984 -0.822 -0.039) 1.282 3.618 ( 1.133 -0.896 0.045) 1.445 3.884 ( 0.000 -0.890 -0.000) 0.890 3.884 ( 0.000 -0.890 0.000) 0.890 3.897 ( -0.000 -1.467 -0.000) 1.467 3.897 ( 0.000 -1.467 0.000) 1.467 4.141 ( -0.000 3.705 0.000) 3.705 4.141 ( 0.000 3.705 0.000) 3.705 4.179 ( 0.000 0.091 -0.000) 0.091 4.179 ( 0.000 0.091 0.000) 0.091 4.308 ( 0.001 0.727 -0.000) 0.727 4.308 ( 0.001 0.727 -0.000) 0.727 4.310 ( -0.001 0.461 0.000) 0.461 4.310 ( -0.001 0.461 0.000) 0.461 4.463 ( 0.000 1.432 -0.000) 1.432 4.463 ( 0.000 1.432 0.000) 1.432 4.477 ( -0.000 0.089 -0.000) 0.089 4.477 ( 0.000 0.089 0.000) 0.089 4.628 ( 0.000 -5.171 -0.000) 5.171 4.628 ( 0.000 -5.171 0.000) 5.171 4.635 ( 0.000 -5.680 -0.000) 5.680 4.635 ( -0.000 -5.680 0.000) 5.680 4.803 ( 0.000 0.049 -0.000) 0.049 4.803 ( 0.000 0.049 0.000) 0.049 4.834 ( -0.000 -2.639 -0.000) 2.639 4.834 ( -0.000 -2.639 0.000) 2.639 5.643 ( 0.000 0.622 -0.000) 0.622 5.643 ( 0.000 0.622 0.000) 0.622 5.666 ( 0.000 -1.665 0.000) 1.665 5.666 ( 0.000 -1.665 0.000) 1.665 =================== 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 3/14784 10.0 174.180 322.061 223.628 0.000 0.000 -0.000 3/14784 20.0 26.333 69.444 32.822 0.000 0.000 -0.000 3/14784 30.0 10.594 29.503 12.670 0.000 0.000 -0.000 3/14784 40.0 6.162 17.391 7.232 0.000 0.000 -0.000 3/14784 50.0 4.271 12.138 4.961 0.000 0.000 -0.000 3/14784 60.0 3.263 9.320 3.763 0.000 0.000 -0.000 3/14784 70.0 2.644 7.587 3.034 0.000 0.000 -0.000 3/14784 80.0 2.227 6.415 2.547 0.000 0.000 -0.000 3/14784 90.0 1.928 5.569 2.198 0.000 0.000 -0.000 3/14784 100.0 1.702 4.929 1.937 0.000 0.000 -0.000 3/14784 110.0 1.525 4.425 1.732 0.000 0.000 -0.000 3/14784 120.0 1.382 4.018 1.568 0.000 0.000 -0.000 3/14784 130.0 1.265 3.682 1.434 0.000 0.000 -0.000 3/14784 140.0 1.166 3.400 1.321 0.000 0.000 -0.000 3/14784 150.0 1.082 3.159 1.225 0.000 0.000 -0.000 3/14784 160.0 1.010 2.950 1.143 0.000 0.000 -0.000 3/14784 170.0 0.947 2.768 1.071 0.000 0.000 -0.000 3/14784 180.0 0.892 2.607 1.008 0.000 0.000 -0.000 3/14784 190.0 0.842 2.465 0.952 0.000 0.000 -0.000 3/14784 200.0 0.798 2.337 0.902 0.000 0.000 -0.000 3/14784 210.0 0.759 2.223 0.857 0.000 0.000 -0.000 3/14784 220.0 0.723 2.119 0.816 0.000 0.000 -0.000 3/14784 230.0 0.691 2.024 0.780 0.000 0.000 -0.000 3/14784 240.0 0.661 1.938 0.746 0.000 0.000 -0.000 3/14784 250.0 0.634 1.859 0.715 0.000 0.000 -0.000 3/14784 260.0 0.609 1.786 0.687 0.000 0.000 -0.000 3/14784 270.0 0.586 1.718 0.661 0.000 0.000 -0.000 3/14784 280.0 0.564 1.656 0.637 0.000 0.000 -0.000 3/14784 290.0 0.545 1.598 0.614 0.000 0.000 -0.000 3/14784 300.0 0.526 1.544 0.593 0.000 0.000 -0.000 3/14784 310.0 0.509 1.493 0.574 0.000 0.000 -0.000 3/14784 320.0 0.493 1.446 0.555 0.000 0.000 -0.000 3/14784 330.0 0.477 1.402 0.538 0.000 0.000 -0.000 3/14784 340.0 0.463 1.360 0.522 0.000 0.000 -0.000 3/14784 350.0 0.450 1.321 0.507 0.000 0.000 -0.000 3/14784 360.0 0.437 1.284 0.493 0.000 0.000 -0.000 3/14784 370.0 0.425 1.249 0.479 0.000 0.000 -0.000 3/14784 380.0 0.414 1.216 0.466 0.000 0.000 -0.000 3/14784 390.0 0.403 1.184 0.454 0.000 0.000 -0.000 3/14784 400.0 0.393 1.154 0.443 0.000 0.000 -0.000 3/14784 410.0 0.383 1.126 0.432 0.000 0.000 -0.000 3/14784 420.0 0.374 1.099 0.422 0.000 0.000 -0.000 3/14784 430.0 0.365 1.073 0.412 0.000 0.000 -0.000 3/14784 440.0 0.357 1.049 0.402 0.000 0.000 -0.000 3/14784 450.0 0.349 1.025 0.393 0.000 0.000 -0.000 3/14784 460.0 0.341 1.003 0.385 0.000 0.000 -0.000 3/14784 470.0 0.334 0.981 0.376 0.000 0.000 -0.000 3/14784 480.0 0.327 0.961 0.368 0.000 0.000 -0.000 3/14784 490.0 0.320 0.941 0.361 0.000 0.000 -0.000 3/14784 500.0 0.314 0.922 0.354 0.000 0.000 -0.000 3/14784 510.0 0.308 0.904 0.347 0.000 0.000 -0.000 3/14784 520.0 0.302 0.887 0.340 0.000 0.000 -0.000 3/14784 530.0 0.296 0.870 0.333 0.000 0.000 -0.000 3/14784 540.0 0.290 0.854 0.327 0.000 0.000 -0.000 3/14784 550.0 0.285 0.838 0.321 0.000 0.000 -0.000 3/14784 560.0 0.280 0.823 0.315 0.000 0.000 -0.000 3/14784 570.0 0.275 0.809 0.310 0.000 0.000 -0.000 3/14784 580.0 0.270 0.795 0.304 0.000 0.000 -0.000 3/14784 590.0 0.266 0.781 0.299 0.000 0.000 -0.000 3/14784 600.0 0.261 0.768 0.294 0.000 0.000 -0.000 3/14784 610.0 0.257 0.755 0.289 0.000 0.000 -0.000 3/14784 620.0 0.253 0.743 0.285 0.000 0.000 -0.000 3/14784 630.0 0.249 0.731 0.280 0.000 0.000 -0.000 3/14784 640.0 0.245 0.720 0.276 0.000 0.000 -0.000 3/14784 650.0 0.241 0.709 0.272 0.000 0.000 -0.000 3/14784 660.0 0.237 0.698 0.267 0.000 0.000 -0.000 3/14784 670.0 0.234 0.688 0.263 0.000 0.000 -0.000 3/14784 680.0 0.230 0.677 0.260 0.000 0.000 -0.000 3/14784 690.0 0.227 0.668 0.256 0.000 0.000 -0.000 3/14784 700.0 0.224 0.658 0.252 0.000 0.000 -0.000 3/14784 710.0 0.221 0.649 0.249 0.000 0.000 -0.000 3/14784 720.0 0.218 0.640 0.245 0.000 0.000 -0.000 3/14784 730.0 0.215 0.631 0.242 0.000 0.000 -0.000 3/14784 740.0 0.212 0.622 0.238 0.000 0.000 -0.000 3/14784 750.0 0.209 0.614 0.235 0.000 0.000 -0.000 3/14784 760.0 0.206 0.606 0.232 0.000 0.000 -0.000 3/14784 770.0 0.203 0.598 0.229 0.000 0.000 -0.000 3/14784 780.0 0.201 0.590 0.226 0.000 0.000 -0.000 3/14784 790.0 0.198 0.583 0.223 0.000 0.000 -0.000 3/14784 800.0 0.196 0.576 0.220 0.000 0.000 -0.000 3/14784 810.0 0.193 0.568 0.218 0.000 0.000 -0.000 3/14784 820.0 0.191 0.562 0.215 0.000 0.000 -0.000 3/14784 830.0 0.189 0.555 0.212 0.000 0.000 -0.000 3/14784 840.0 0.186 0.548 0.210 0.000 0.000 -0.000 3/14784 850.0 0.184 0.542 0.207 0.000 0.000 -0.000 3/14784 860.0 0.182 0.535 0.205 0.000 0.000 -0.000 3/14784 870.0 0.180 0.529 0.203 0.000 0.000 -0.000 3/14784 880.0 0.178 0.523 0.200 0.000 0.000 -0.000 3/14784 890.0 0.176 0.517 0.198 0.000 0.000 -0.000 3/14784 900.0 0.174 0.512 0.196 0.000 0.000 -0.000 3/14784 910.0 0.172 0.506 0.194 0.000 0.000 -0.000 3/14784 920.0 0.170 0.500 0.192 0.000 0.000 -0.000 3/14784 930.0 0.168 0.495 0.190 0.000 0.000 -0.000 3/14784 940.0 0.167 0.490 0.188 0.000 0.000 -0.000 3/14784 950.0 0.165 0.485 0.186 0.000 0.000 -0.000 3/14784 960.0 0.163 0.480 0.184 0.000 0.000 -0.000 3/14784 970.0 0.161 0.475 0.182 0.000 0.000 -0.000 3/14784 980.0 0.160 0.470 0.180 0.000 0.000 -0.000 3/14784 990.0 0.158 0.465 0.178 0.000 0.000 -0.000 3/14784 1000.0 0.157 0.460 0.176 0.000 0.000 -0.000 3/14784 Thermal conductivity related properties were written into "kappa-m4114.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:27:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|