----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:58:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.479684269999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.493861459999998 0.000000000000000 c 0.000000000000000 0.000000000000000 3.879374570000000 Atomic positions (fractional): *1 S 0.97683253226843 0.10416491903743 0.00000000000000 32.065 2 S 0.02316746773157 0.89583508096257 0.00000000000000 32.065 3 S 0.47683253226843 0.39583508096257 0.50000000000000 32.065 4 S 0.52316746773157 0.60416491903743 0.50000000000000 32.065 *5 S 0.69162213743284 0.47991792094355 0.00000000000000 32.065 6 S 0.30837786256716 0.52008207905645 0.00000000000000 32.065 7 S 0.19162213743284 0.02008207905645 0.50000000000000 32.065 8 S 0.80837786256716 0.97991792094355 0.50000000000000 32.065 *9 S 0.88707007501925 0.38427082176606 0.50000000000000 32.065 10 S 0.11292992498075 0.61572917823394 0.50000000000000 32.065 11 S 0.38707007501925 0.11572917823394 0.00000000000000 32.065 12 S 0.61292992498075 0.88427082176606 0.00000000000000 32.065 *13 S 0.61112134602109 0.25198452757643 0.00000000000000 32.065 14 S 0.38887865397891 0.74801547242357 0.00000000000000 32.065 15 S 0.11112134602109 0.24801547242357 0.50000000000000 32.065 16 S 0.88887865397891 0.75198452757643 0.50000000000000 32.065 *17 S 0.90572635862724 0.58575865580942 0.00000000000000 32.065 18 S 0.09427364137276 0.41424134419058 0.00000000000000 32.065 19 S 0.40572635862724 0.91424134419058 0.50000000000000 32.065 20 S 0.59427364137276 0.08575865580942 0.50000000000000 32.065 *21 S 0.68192594262359 0.71367695537932 0.00000000000000 32.065 22 S 0.31807405737641 0.28632304462068 0.00000000000000 32.065 23 S 0.18192594262359 0.78632304462068 0.50000000000000 32.065 24 S 0.81807405737641 0.21367695537932 0.50000000000000 32.065 *25 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 26 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 *27 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 28 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 *29 Sm 0.68799891911255 0.35364978666083 0.50000000000000 150.360 30 Sm 0.31200108088745 0.64635021333917 0.50000000000000 150.360 31 Sm 0.18799891911255 0.14635021333917 0.00000000000000 150.360 32 Sm 0.81200108088745 0.85364978666083 0.00000000000000 150.360 *33 Sm 0.74836624570235 0.10543204771540 0.00000000000000 150.360 34 Sm 0.25163375429765 0.89456795228460 0.00000000000000 150.360 35 Sm 0.24836624570235 0.39456795228460 0.50000000000000 150.360 36 Sm 0.75163375429765 0.60543204771540 0.50000000000000 150.360 *37 Sm 0.95829234081261 0.27643078737788 0.00000000000000 150.360 38 Sm 0.04170765918739 0.72356921262212 0.00000000000000 150.360 39 Sm 0.45829234081261 0.22356921262212 0.50000000000000 150.360 40 Sm 0.54170765918739 0.77643078737788 0.50000000000000 150.360 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.479684269999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.493861459999998 0.000000000000000 c 0.000000000000000 0.000000000000000 3.879374570000000 Atomic positions (fractional): *1 S 0.97683253226843 0.10416491903743 0.00000000000000 32.065 > 1 2 S 0.02316746773157 0.89583508096257 0.00000000000000 32.065 > 2 3 S 0.47683253226843 0.39583508096257 0.50000000000000 32.065 > 3 4 S 0.52316746773157 0.60416491903743 0.50000000000000 32.065 > 4 *5 S 0.69162213743284 0.47991792094355 0.00000000000000 32.065 > 5 6 S 0.30837786256716 0.52008207905645 0.00000000000000 32.065 > 6 7 S 0.19162213743284 0.02008207905645 0.50000000000000 32.065 > 7 8 S 0.80837786256716 0.97991792094355 0.50000000000000 32.065 > 8 *9 S 0.88707007501925 0.38427082176606 0.50000000000000 32.065 > 9 10 S 0.11292992498075 0.61572917823394 0.50000000000000 32.065 > 10 11 S 0.38707007501925 0.11572917823394 0.00000000000000 32.065 > 11 12 S 0.61292992498075 0.88427082176606 0.00000000000000 32.065 > 12 *13 S 0.61112134602109 0.25198452757643 0.00000000000000 32.065 > 13 14 S 0.38887865397891 0.74801547242357 0.00000000000000 32.065 > 14 15 S 0.11112134602109 0.24801547242357 0.50000000000000 32.065 > 15 16 S 0.88887865397891 0.75198452757643 0.50000000000000 32.065 > 16 *17 S 0.90572635862724 0.58575865580942 0.00000000000000 32.065 > 17 18 S 0.09427364137276 0.41424134419058 0.00000000000000 32.065 > 18 19 S 0.40572635862724 0.91424134419058 0.50000000000000 32.065 > 19 20 S 0.59427364137276 0.08575865580942 0.50000000000000 32.065 > 20 *21 S 0.68192594262359 0.71367695537932 0.00000000000000 32.065 > 21 22 S 0.31807405737641 0.28632304462068 0.00000000000000 32.065 > 22 23 S 0.18192594262359 0.78632304462068 0.50000000000000 32.065 > 23 24 S 0.81807405737641 0.21367695537932 0.50000000000000 32.065 > 24 *25 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 > 25 26 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 > 26 *27 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 27 28 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 28 *29 Sm 0.68799891911255 0.35364978666083 0.50000000000000 150.360 > 29 30 Sm 0.31200108088745 0.64635021333917 0.50000000000000 150.360 > 30 31 Sm 0.18799891911255 0.14635021333917 0.00000000000000 150.360 > 31 32 Sm 0.81200108088745 0.85364978666083 0.00000000000000 150.360 > 32 *33 Sm 0.74836624570235 0.10543204771540 0.00000000000000 150.360 > 33 34 Sm 0.25163375429765 0.89456795228460 0.00000000000000 150.360 > 34 35 Sm 0.24836624570235 0.39456795228460 0.50000000000000 150.360 > 35 36 Sm 0.75163375429765 0.60543204771540 0.50000000000000 150.360 > 36 *37 Sm 0.95829234081261 0.27643078737788 0.00000000000000 150.360 > 37 38 Sm 0.04170765918739 0.72356921262212 0.00000000000000 150.360 > 38 39 Sm 0.45829234081261 0.22356921262212 0.50000000000000 150.360 > 39 40 Sm 0.54170765918739 0.77643078737788 0.50000000000000 150.360 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.479684269999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.493861459999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.638123710000000 Atomic positions (fractional): *1 S 0.97683253226843 0.10416491903743 0.00000000000000 32.065 > 1 2 S 0.97683253226843 0.10416491903743 0.33333333333333 32.065 > 1 3 S 0.97683253226843 0.10416491903743 0.66666666666667 32.065 > 1 4 S 0.02316746773157 0.89583508096257 0.00000000000000 32.065 > 2 5 S 0.02316746773157 0.89583508096257 0.33333333333333 32.065 > 2 6 S 0.02316746773157 0.89583508096257 0.66666666666667 32.065 > 2 7 S 0.47683253226843 0.39583508096257 0.16666666666667 32.065 > 3 8 S 0.47683253226843 0.39583508096257 0.50000000000000 32.065 > 3 9 S 0.47683253226843 0.39583508096257 0.83333333333333 32.065 > 3 10 S 0.52316746773157 0.60416491903743 0.16666666666667 32.065 > 4 11 S 0.52316746773157 0.60416491903743 0.50000000000000 32.065 > 4 12 S 0.52316746773157 0.60416491903743 0.83333333333333 32.065 > 4 *13 S 0.69162213743284 0.47991792094355 0.00000000000000 32.065 > 5 14 S 0.69162213743284 0.47991792094355 0.33333333333333 32.065 > 5 15 S 0.69162213743284 0.47991792094355 0.66666666666667 32.065 > 5 16 S 0.30837786256716 0.52008207905645 0.00000000000000 32.065 > 6 17 S 0.30837786256716 0.52008207905645 0.33333333333333 32.065 > 6 18 S 0.30837786256716 0.52008207905645 0.66666666666667 32.065 > 6 19 S 0.19162213743284 0.02008207905645 0.16666666666667 32.065 > 7 20 S 0.19162213743284 0.02008207905645 0.50000000000000 32.065 > 7 21 S 0.19162213743284 0.02008207905645 0.83333333333333 32.065 > 7 22 S 0.80837786256716 0.97991792094355 0.16666666666667 32.065 > 8 23 S 0.80837786256716 0.97991792094355 0.50000000000000 32.065 > 8 24 S 0.80837786256716 0.97991792094355 0.83333333333333 32.065 > 8 *25 S 0.88707007501925 0.38427082176606 0.16666666666667 32.065 > 9 26 S 0.88707007501925 0.38427082176606 0.50000000000000 32.065 > 9 27 S 0.88707007501925 0.38427082176606 0.83333333333333 32.065 > 9 28 S 0.11292992498075 0.61572917823394 0.16666666666667 32.065 > 10 29 S 0.11292992498075 0.61572917823394 0.50000000000000 32.065 > 10 30 S 0.11292992498075 0.61572917823394 0.83333333333333 32.065 > 10 31 S 0.38707007501925 0.11572917823394 0.00000000000000 32.065 > 11 32 S 0.38707007501925 0.11572917823394 0.33333333333333 32.065 > 11 33 S 0.38707007501925 0.11572917823394 0.66666666666667 32.065 > 11 34 S 0.61292992498075 0.88427082176606 0.00000000000000 32.065 > 12 35 S 0.61292992498075 0.88427082176606 0.33333333333333 32.065 > 12 36 S 0.61292992498075 0.88427082176606 0.66666666666667 32.065 > 12 *37 S 0.61112134602109 0.25198452757643 0.00000000000000 32.065 > 13 38 S 0.61112134602109 0.25198452757643 0.33333333333333 32.065 > 13 39 S 0.61112134602109 0.25198452757643 0.66666666666667 32.065 > 13 40 S 0.38887865397891 0.74801547242357 0.00000000000000 32.065 > 14 41 S 0.38887865397891 0.74801547242357 0.33333333333333 32.065 > 14 42 S 0.38887865397891 0.74801547242357 0.66666666666667 32.065 > 14 43 S 0.11112134602109 0.24801547242357 0.16666666666667 32.065 > 15 44 S 0.11112134602109 0.24801547242357 0.50000000000000 32.065 > 15 45 S 0.11112134602109 0.24801547242357 0.83333333333333 32.065 > 15 46 S 0.88887865397891 0.75198452757643 0.16666666666667 32.065 > 16 47 S 0.88887865397891 0.75198452757643 0.50000000000000 32.065 > 16 48 S 0.88887865397891 0.75198452757643 0.83333333333333 32.065 > 16 *49 S 0.90572635862724 0.58575865580942 0.00000000000000 32.065 > 17 50 S 0.90572635862724 0.58575865580942 0.33333333333333 32.065 > 17 51 S 0.90572635862724 0.58575865580942 0.66666666666667 32.065 > 17 52 S 0.09427364137276 0.41424134419058 0.00000000000000 32.065 > 18 53 S 0.09427364137276 0.41424134419058 0.33333333333333 32.065 > 18 54 S 0.09427364137276 0.41424134419058 0.66666666666667 32.065 > 18 55 S 0.40572635862724 0.91424134419058 0.16666666666667 32.065 > 19 56 S 0.40572635862724 0.91424134419058 0.50000000000000 32.065 > 19 57 S 0.40572635862724 0.91424134419058 0.83333333333333 32.065 > 19 58 S 0.59427364137276 0.08575865580942 0.16666666666667 32.065 > 20 59 S 0.59427364137276 0.08575865580942 0.50000000000000 32.065 > 20 60 S 0.59427364137276 0.08575865580942 0.83333333333333 32.065 > 20 *61 S 0.68192594262359 0.71367695537932 0.00000000000000 32.065 > 21 62 S 0.68192594262359 0.71367695537932 0.33333333333333 32.065 > 21 63 S 0.68192594262359 0.71367695537932 0.66666666666667 32.065 > 21 64 S 0.31807405737641 0.28632304462068 0.00000000000000 32.065 > 22 65 S 0.31807405737641 0.28632304462068 0.33333333333333 32.065 > 22 66 S 0.31807405737641 0.28632304462068 0.66666666666667 32.065 > 22 67 S 0.18192594262359 0.78632304462068 0.16666666666667 32.065 > 23 68 S 0.18192594262359 0.78632304462068 0.50000000000000 32.065 > 23 69 S 0.18192594262359 0.78632304462068 0.83333333333333 32.065 > 23 70 S 0.81807405737641 0.21367695537932 0.16666666666667 32.065 > 24 71 S 0.81807405737641 0.21367695537932 0.50000000000000 32.065 > 24 72 S 0.81807405737641 0.21367695537932 0.83333333333333 32.065 > 24 *73 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 > 25 74 In 0.50000000000000 0.00000000000000 0.33333333333333 114.818 > 25 75 In 0.50000000000000 0.00000000000000 0.66666666666667 114.818 > 25 76 In 0.00000000000000 0.50000000000000 0.16666666666667 114.818 > 26 77 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 > 26 78 In 0.00000000000000 0.50000000000000 0.83333333333333 114.818 > 26 *79 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 27 80 In 0.50000000000000 0.50000000000000 0.33333333333333 114.818 > 27 81 In 0.50000000000000 0.50000000000000 0.66666666666667 114.818 > 27 82 In 0.00000000000000 0.00000000000000 0.16666666666667 114.818 > 28 83 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 28 84 In 0.00000000000000 0.00000000000000 0.83333333333333 114.818 > 28 *85 Sm 0.68799891911255 0.35364978666083 0.16666666666667 150.360 > 29 86 Sm 0.68799891911255 0.35364978666083 0.50000000000000 150.360 > 29 87 Sm 0.68799891911255 0.35364978666083 0.83333333333333 150.360 > 29 88 Sm 0.31200108088745 0.64635021333917 0.16666666666667 150.360 > 30 89 Sm 0.31200108088745 0.64635021333917 0.50000000000000 150.360 > 30 90 Sm 0.31200108088745 0.64635021333917 0.83333333333333 150.360 > 30 91 Sm 0.18799891911255 0.14635021333917 0.00000000000000 150.360 > 31 92 Sm 0.18799891911255 0.14635021333917 0.33333333333333 150.360 > 31 93 Sm 0.18799891911255 0.14635021333917 0.66666666666667 150.360 > 31 94 Sm 0.81200108088745 0.85364978666083 0.00000000000000 150.360 > 32 95 Sm 0.81200108088745 0.85364978666083 0.33333333333333 150.360 > 32 96 Sm 0.81200108088745 0.85364978666083 0.66666666666667 150.360 > 32 *97 Sm 0.74836624570235 0.10543204771540 0.00000000000000 150.360 > 33 98 Sm 0.74836624570235 0.10543204771540 0.33333333333333 150.360 > 33 99 Sm 0.74836624570235 0.10543204771540 0.66666666666667 150.360 > 33 100 Sm 0.25163375429765 0.89456795228460 0.00000000000000 150.360 > 34 101 Sm 0.25163375429765 0.89456795228460 0.33333333333333 150.360 > 34 102 Sm 0.25163375429765 0.89456795228460 0.66666666666667 150.360 > 34 103 Sm 0.24836624570235 0.39456795228460 0.16666666666667 150.360 > 35 104 Sm 0.24836624570235 0.39456795228460 0.50000000000000 150.360 > 35 105 Sm 0.24836624570235 0.39456795228460 0.83333333333333 150.360 > 35 106 Sm 0.75163375429765 0.60543204771540 0.16666666666667 150.360 > 36 107 Sm 0.75163375429765 0.60543204771540 0.50000000000000 150.360 > 36 108 Sm 0.75163375429765 0.60543204771540 0.83333333333333 150.360 > 36 *109 Sm 0.95829234081261 0.27643078737788 0.00000000000000 150.360 > 37 110 Sm 0.95829234081261 0.27643078737788 0.33333333333333 150.360 > 37 111 Sm 0.95829234081261 0.27643078737788 0.66666666666667 150.360 > 37 112 Sm 0.04170765918739 0.72356921262212 0.00000000000000 150.360 > 38 113 Sm 0.04170765918739 0.72356921262212 0.33333333333333 150.360 > 38 114 Sm 0.04170765918739 0.72356921262212 0.66666666666667 150.360 > 38 115 Sm 0.45829234081261 0.22356921262212 0.16666666666667 150.360 > 39 116 Sm 0.45829234081261 0.22356921262212 0.50000000000000 150.360 > 39 117 Sm 0.45829234081261 0.22356921262212 0.83333333333333 150.360 > 39 118 Sm 0.54170765918739 0.77643078737788 0.16666666666667 150.360 > 40 119 Sm 0.54170765918739 0.77643078737788 0.50000000000000 150.360 > 40 120 Sm 0.54170765918739 0.77643078737788 0.83333333333333 150.360 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.3618179 0.0000000 0.0000000 0.0000000 9.8347115 0.0000000 0.0000000 0.0000000 8.9194755 -------------------------- Born effective charges -------------------------- 1 S -2.4539859 -0.0628881 0.0000000 -0.0361322 -2.6274342 0.0000000 0.0000000 0.0000000 -2.0548139 2 S -2.4539859 -0.0628881 0.0000000 -0.0361322 -2.6274342 0.0000000 0.0000000 0.0000000 -2.0548139 3 S -2.4539859 0.0628881 0.0000000 0.0361322 -2.6274342 0.0000000 0.0000000 0.0000000 -2.0548139 4 S -2.4539859 0.0628881 0.0000000 0.0361322 -2.6274342 0.0000000 0.0000000 0.0000000 -2.0548139 5 S -1.9453778 -0.2137208 0.0000000 -0.1040592 -3.4629179 0.0000000 0.0000000 0.0000000 -3.0501784 6 S -1.9453778 -0.2137208 0.0000000 -0.1040592 -3.4629179 0.0000000 0.0000000 0.0000000 -3.0501784 7 S -1.9453778 0.2137208 0.0000000 0.1040592 -3.4629179 0.0000000 0.0000000 0.0000000 -3.0501784 8 S -1.9453778 0.2137208 0.0000000 0.1040592 -3.4629179 0.0000000 0.0000000 0.0000000 -3.0501784 9 S -2.8453401 0.3596389 0.0000000 -0.1459150 -2.0929923 0.0000000 0.0000000 0.0000000 -2.0388442 10 S -2.8453401 0.3596389 0.0000000 -0.1459150 -2.0929923 0.0000000 0.0000000 0.0000000 -2.0388442 11 S -2.8453401 -0.3596389 0.0000000 0.1459150 -2.0929923 0.0000000 0.0000000 0.0000000 -2.0388442 12 S -2.8453401 -0.3596389 0.0000000 0.1459150 -2.0929923 0.0000000 0.0000000 0.0000000 -2.0388442 13 S -2.3626533 -0.4610235 0.0000000 -0.5395574 -2.5816527 0.0000000 0.0000000 0.0000000 -3.3484193 14 S -2.3626533 -0.4610235 0.0000000 -0.5395574 -2.5816527 0.0000000 0.0000000 0.0000000 -3.3484193 15 S -2.3626533 0.4610235 0.0000000 0.5395574 -2.5816527 0.0000000 0.0000000 0.0000000 -3.3484193 16 S -2.3626533 0.4610235 0.0000000 0.5395574 -2.5816527 0.0000000 0.0000000 0.0000000 -3.3484193 17 S -2.8518831 0.2111471 0.0000000 0.5271159 -2.2188141 0.0000000 0.0000000 0.0000000 -2.9813015 18 S -2.8518831 0.2111471 0.0000000 0.5271159 -2.2188141 0.0000000 0.0000000 0.0000000 -2.9813015 19 S -2.8518831 -0.2111471 0.0000000 -0.5271159 -2.2188141 0.0000000 0.0000000 0.0000000 -2.9813015 20 S -2.8518831 -0.2111471 0.0000000 -0.5271159 -2.2188141 0.0000000 0.0000000 0.0000000 -2.9813015 21 S -2.1295769 0.5952839 0.0000000 0.5318002 -2.9305737 0.0000000 0.0000000 0.0000000 -2.9653135 22 S -2.1295769 0.5952839 0.0000000 0.5318002 -2.9305737 0.0000000 0.0000000 0.0000000 -2.9653135 23 S -2.1295769 -0.5952839 0.0000000 -0.5318002 -2.9305737 0.0000000 0.0000000 0.0000000 -2.9653135 24 S -2.1295769 -0.5952839 0.0000000 -0.5318002 -2.9305737 0.0000000 0.0000000 0.0000000 -2.9653135 25 In 3.2538768 0.4722552 0.0000000 0.1143005 4.4485816 0.0000000 0.0000000 0.0000000 4.1702107 26 In 3.2538768 -0.4722552 0.0000000 -0.1143005 4.4485816 0.0000000 0.0000000 0.0000000 4.1702107 27 In 3.2560588 -0.1433992 0.0000000 -0.1514744 3.4875532 0.0000000 0.0000000 0.0000000 4.0141270 28 In 3.2560588 0.1433992 0.0000000 0.1514744 3.4875532 0.0000000 0.0000000 0.0000000 4.0141270 29 Sm 4.1196350 -0.0860299 0.0000000 0.0468168 4.1830155 0.0000000 0.0000000 0.0000000 3.8627597 30 Sm 4.1196350 -0.0860299 0.0000000 0.0468168 4.1830155 0.0000000 0.0000000 0.0000000 3.8627597 31 Sm 4.1196350 0.0860299 0.0000000 -0.0468168 4.1830155 0.0000000 0.0000000 0.0000000 3.8627597 32 Sm 4.1196350 0.0860299 0.0000000 -0.0468168 4.1830155 0.0000000 0.0000000 0.0000000 3.8627597 33 Sm 4.0756299 0.0007264 0.0000000 0.2811195 4.2406079 0.0000000 0.0000000 0.0000000 4.5158090 34 Sm 4.0756299 0.0007264 0.0000000 0.2811195 4.2406079 0.0000000 0.0000000 0.0000000 4.5158090 35 Sm 4.0756299 -0.0007264 0.0000000 -0.2811195 4.2406079 0.0000000 0.0000000 0.0000000 4.5158090 36 Sm 4.0756299 -0.0007264 0.0000000 -0.2811195 4.2406079 0.0000000 0.0000000 0.0000000 4.5158090 37 Sm 3.1385843 -0.1055370 0.0000000 -0.1418213 3.5226941 0.0000000 0.0000000 0.0000000 3.9681334 38 Sm 3.1385843 -0.1055370 0.0000000 -0.1418213 3.5226941 0.0000000 0.0000000 0.0000000 3.9681334 39 Sm 3.1385843 0.1055370 0.0000000 0.1418213 3.5226941 0.0000000 0.0000000 0.0000000 3.9681334 40 Sm 3.1385843 0.1055370 0.0000000 0.1418213 3.5226941 0.0000000 0.0000000 0.0000000 3.9681334 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 21900/21900 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2932 Number of blocks in projector: 2932 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: 808 Use submatrix version of eigh solver. (1) Block: 500 / 808 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 808 / 808 (1) 287 eigenvectors found. (1) Complementary block size: 43 (1) Compute compressed projector. (1) Use standard solver. (1) 21 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 444 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 444 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 444 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 396 Use standard eigh solver. Tree of FC basis block matrices: - (2932, 2877), data: False |-- (396, 396), data: True |-- (396, 396), data: True |-- (444, 433), data: True |-- (444, 433), data: True |-- (444, 433), data: True |-- (808, 786), data: False |-- (808, 21), data: (808, 43) @ (43, 21) |-- (308, 287), data: True |-- (500, 478), data: False |-- (500, 22), data: (500, 44) @ (44, 22) |-- (250, 228), data: True |-- (250, 228), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 640 - Time: 0.768 Solver_block: 200 / 640 - Time: 0.679 Solver_block: 300 / 640 - Time: 0.677 Solver_block: 400 / 640 - Time: 0.672 Solver_block: 500 / 640 - Time: 0.671 Solver_block: 600 / 640 - Time: 0.674 Solver_block: 640 / 640 - Time: 0.372 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.632 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 21900/21900 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2932 Number of blocks in projector: 2932 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: 808 Use submatrix version of eigh solver. (1) Block: 500 / 808 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 808 / 808 (1) 287 eigenvectors found. (1) Complementary block size: 43 (1) Compute compressed projector. (1) Use standard solver. (1) 21 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 444 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 444 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 444 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 396 Use standard eigh solver. Tree of FC basis block matrices: - (2932, 2877), data: False |-- (396, 396), data: True |-- (396, 396), data: True |-- (444, 433), data: True |-- (444, 433), data: True |-- (444, 433), data: True |-- (808, 786), data: False |-- (808, 21), data: (808, 43) @ (43, 21) |-- (308, 287), data: True |-- (500, 478), data: False |-- (500, 22), data: (500, 44) @ (44, 22) |-- (250, 228), data: True |-- (250, 228), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:58:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:58:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.479684269999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.493861459999998 0.000000000000000 c 0.000000000000000 0.000000000000000 3.879374570000000 Atomic positions (fractional): 1 S 0.97683253226843 0.10416491903743 0.00000000000000 32.065 2 S 0.02316746773157 0.89583508096257 0.00000000000000 32.065 3 S 0.47683253226843 0.39583508096257 0.50000000000000 32.065 4 S 0.52316746773157 0.60416491903743 0.50000000000000 32.065 5 S 0.69162213743284 0.47991792094355 0.00000000000000 32.065 6 S 0.30837786256716 0.52008207905645 0.00000000000000 32.065 7 S 0.19162213743284 0.02008207905645 0.50000000000000 32.065 8 S 0.80837786256716 0.97991792094355 0.50000000000000 32.065 9 S 0.88707007501925 0.38427082176606 0.50000000000000 32.065 10 S 0.11292992498075 0.61572917823394 0.50000000000000 32.065 11 S 0.38707007501925 0.11572917823394 0.00000000000000 32.065 12 S 0.61292992498075 0.88427082176606 0.00000000000000 32.065 13 S 0.61112134602109 0.25198452757643 0.00000000000000 32.065 14 S 0.38887865397891 0.74801547242357 0.00000000000000 32.065 15 S 0.11112134602109 0.24801547242357 0.50000000000000 32.065 16 S 0.88887865397891 0.75198452757643 0.50000000000000 32.065 17 S 0.90572635862724 0.58575865580942 0.00000000000000 32.065 18 S 0.09427364137276 0.41424134419058 0.00000000000000 32.065 19 S 0.40572635862724 0.91424134419058 0.50000000000000 32.065 20 S 0.59427364137276 0.08575865580942 0.50000000000000 32.065 21 S 0.68192594262359 0.71367695537932 0.00000000000000 32.065 22 S 0.31807405737641 0.28632304462068 0.00000000000000 32.065 23 S 0.18192594262359 0.78632304462068 0.50000000000000 32.065 24 S 0.81807405737641 0.21367695537932 0.50000000000000 32.065 25 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 26 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 27 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 28 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 29 Sm 0.68799891911255 0.35364978666083 0.50000000000000 150.360 30 Sm 0.31200108088745 0.64635021333917 0.50000000000000 150.360 31 Sm 0.18799891911255 0.14635021333917 0.00000000000000 150.360 32 Sm 0.81200108088745 0.85364978666083 0.00000000000000 150.360 33 Sm 0.74836624570235 0.10543204771540 0.00000000000000 150.360 34 Sm 0.25163375429765 0.89456795228460 0.00000000000000 150.360 35 Sm 0.24836624570235 0.39456795228460 0.50000000000000 150.360 36 Sm 0.75163375429765 0.60543204771540 0.50000000000000 150.360 37 Sm 0.95829234081261 0.27643078737788 0.00000000000000 150.360 38 Sm 0.04170765918739 0.72356921262212 0.00000000000000 150.360 39 Sm 0.45829234081261 0.22356921262212 0.50000000000000 150.360 40 Sm 0.54170765918739 0.77643078737788 0.50000000000000 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.479684269999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.493861459999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.638123710000000 Atomic positions (fractional): 1 S 0.97683253226843 0.10416491903743 0.00000000000000 32.065 > 1 2 S 0.97683253226843 0.10416491903743 0.33333333333333 32.065 > 1 3 S 0.97683253226843 0.10416491903743 0.66666666666667 32.065 > 1 4 S 0.02316746773157 0.89583508096257 0.00000000000000 32.065 > 4 5 S 0.02316746773157 0.89583508096257 0.33333333333333 32.065 > 4 6 S 0.02316746773157 0.89583508096257 0.66666666666667 32.065 > 4 7 S 0.47683253226843 0.39583508096257 0.16666666666667 32.065 > 7 8 S 0.47683253226843 0.39583508096257 0.50000000000000 32.065 > 7 9 S 0.47683253226843 0.39583508096257 0.83333333333333 32.065 > 7 10 S 0.52316746773157 0.60416491903743 0.16666666666667 32.065 > 10 11 S 0.52316746773157 0.60416491903743 0.50000000000000 32.065 > 10 12 S 0.52316746773157 0.60416491903743 0.83333333333333 32.065 > 10 13 S 0.69162213743284 0.47991792094355 0.00000000000000 32.065 > 13 14 S 0.69162213743284 0.47991792094355 0.33333333333333 32.065 > 13 15 S 0.69162213743284 0.47991792094355 0.66666666666667 32.065 > 13 16 S 0.30837786256716 0.52008207905645 0.00000000000000 32.065 > 16 17 S 0.30837786256716 0.52008207905645 0.33333333333333 32.065 > 16 18 S 0.30837786256716 0.52008207905645 0.66666666666667 32.065 > 16 19 S 0.19162213743284 0.02008207905645 0.16666666666667 32.065 > 19 20 S 0.19162213743284 0.02008207905645 0.50000000000000 32.065 > 19 21 S 0.19162213743284 0.02008207905645 0.83333333333333 32.065 > 19 22 S 0.80837786256716 0.97991792094355 0.16666666666667 32.065 > 22 23 S 0.80837786256716 0.97991792094355 0.50000000000000 32.065 > 22 24 S 0.80837786256716 0.97991792094355 0.83333333333333 32.065 > 22 25 S 0.88707007501925 0.38427082176606 0.16666666666667 32.065 > 25 26 S 0.88707007501925 0.38427082176606 0.50000000000000 32.065 > 25 27 S 0.88707007501925 0.38427082176606 0.83333333333333 32.065 > 25 28 S 0.11292992498075 0.61572917823394 0.16666666666667 32.065 > 28 29 S 0.11292992498075 0.61572917823394 0.50000000000000 32.065 > 28 30 S 0.11292992498075 0.61572917823394 0.83333333333333 32.065 > 28 31 S 0.38707007501925 0.11572917823394 0.00000000000000 32.065 > 31 32 S 0.38707007501925 0.11572917823394 0.33333333333333 32.065 > 31 33 S 0.38707007501925 0.11572917823394 0.66666666666667 32.065 > 31 34 S 0.61292992498075 0.88427082176606 0.00000000000000 32.065 > 34 35 S 0.61292992498075 0.88427082176606 0.33333333333333 32.065 > 34 36 S 0.61292992498075 0.88427082176606 0.66666666666667 32.065 > 34 37 S 0.61112134602109 0.25198452757643 0.00000000000000 32.065 > 37 38 S 0.61112134602109 0.25198452757643 0.33333333333333 32.065 > 37 39 S 0.61112134602109 0.25198452757643 0.66666666666667 32.065 > 37 40 S 0.38887865397891 0.74801547242357 0.00000000000000 32.065 > 40 41 S 0.38887865397891 0.74801547242357 0.33333333333333 32.065 > 40 42 S 0.38887865397891 0.74801547242357 0.66666666666667 32.065 > 40 43 S 0.11112134602109 0.24801547242357 0.16666666666667 32.065 > 43 44 S 0.11112134602109 0.24801547242357 0.50000000000000 32.065 > 43 45 S 0.11112134602109 0.24801547242357 0.83333333333333 32.065 > 43 46 S 0.88887865397891 0.75198452757643 0.16666666666667 32.065 > 46 47 S 0.88887865397891 0.75198452757643 0.50000000000000 32.065 > 46 48 S 0.88887865397891 0.75198452757643 0.83333333333333 32.065 > 46 49 S 0.90572635862724 0.58575865580942 0.00000000000000 32.065 > 49 50 S 0.90572635862724 0.58575865580942 0.33333333333333 32.065 > 49 51 S 0.90572635862724 0.58575865580942 0.66666666666667 32.065 > 49 52 S 0.09427364137276 0.41424134419058 0.00000000000000 32.065 > 52 53 S 0.09427364137276 0.41424134419058 0.33333333333333 32.065 > 52 54 S 0.09427364137276 0.41424134419058 0.66666666666667 32.065 > 52 55 S 0.40572635862724 0.91424134419058 0.16666666666667 32.065 > 55 56 S 0.40572635862724 0.91424134419058 0.50000000000000 32.065 > 55 57 S 0.40572635862724 0.91424134419058 0.83333333333333 32.065 > 55 58 S 0.59427364137276 0.08575865580942 0.16666666666667 32.065 > 58 59 S 0.59427364137276 0.08575865580942 0.50000000000000 32.065 > 58 60 S 0.59427364137276 0.08575865580942 0.83333333333333 32.065 > 58 61 S 0.68192594262359 0.71367695537932 0.00000000000000 32.065 > 61 62 S 0.68192594262359 0.71367695537932 0.33333333333333 32.065 > 61 63 S 0.68192594262359 0.71367695537932 0.66666666666667 32.065 > 61 64 S 0.31807405737641 0.28632304462068 0.00000000000000 32.065 > 64 65 S 0.31807405737641 0.28632304462068 0.33333333333333 32.065 > 64 66 S 0.31807405737641 0.28632304462068 0.66666666666667 32.065 > 64 67 S 0.18192594262359 0.78632304462068 0.16666666666667 32.065 > 67 68 S 0.18192594262359 0.78632304462068 0.50000000000000 32.065 > 67 69 S 0.18192594262359 0.78632304462068 0.83333333333333 32.065 > 67 70 S 0.81807405737641 0.21367695537932 0.16666666666667 32.065 > 70 71 S 0.81807405737641 0.21367695537932 0.50000000000000 32.065 > 70 72 S 0.81807405737641 0.21367695537932 0.83333333333333 32.065 > 70 73 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 > 73 74 In 0.50000000000000 0.00000000000000 0.33333333333333 114.818 > 73 75 In 0.50000000000000 0.00000000000000 0.66666666666667 114.818 > 73 76 In 0.00000000000000 0.50000000000000 0.16666666666667 114.818 > 76 77 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 > 76 78 In 0.00000000000000 0.50000000000000 0.83333333333333 114.818 > 76 79 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 79 80 In 0.50000000000000 0.50000000000000 0.33333333333333 114.818 > 79 81 In 0.50000000000000 0.50000000000000 0.66666666666667 114.818 > 79 82 In 0.00000000000000 0.00000000000000 0.16666666666667 114.818 > 82 83 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 82 84 In 0.00000000000000 0.00000000000000 0.83333333333333 114.818 > 82 85 Sm 0.68799891911255 0.35364978666083 0.16666666666667 150.360 > 85 86 Sm 0.68799891911255 0.35364978666083 0.50000000000000 150.360 > 85 87 Sm 0.68799891911255 0.35364978666083 0.83333333333333 150.360 > 85 88 Sm 0.31200108088745 0.64635021333917 0.16666666666667 150.360 > 88 89 Sm 0.31200108088745 0.64635021333917 0.50000000000000 150.360 > 88 90 Sm 0.31200108088745 0.64635021333917 0.83333333333333 150.360 > 88 91 Sm 0.18799891911255 0.14635021333917 0.00000000000000 150.360 > 91 92 Sm 0.18799891911255 0.14635021333917 0.33333333333333 150.360 > 91 93 Sm 0.18799891911255 0.14635021333917 0.66666666666667 150.360 > 91 94 Sm 0.81200108088745 0.85364978666083 0.00000000000000 150.360 > 94 95 Sm 0.81200108088745 0.85364978666083 0.33333333333333 150.360 > 94 96 Sm 0.81200108088745 0.85364978666083 0.66666666666667 150.360 > 94 97 Sm 0.74836624570235 0.10543204771540 0.00000000000000 150.360 > 97 98 Sm 0.74836624570235 0.10543204771540 0.33333333333333 150.360 > 97 99 Sm 0.74836624570235 0.10543204771540 0.66666666666667 150.360 > 97 100 Sm 0.25163375429765 0.89456795228460 0.00000000000000 150.360 > 100 101 Sm 0.25163375429765 0.89456795228460 0.33333333333333 150.360 > 100 102 Sm 0.25163375429765 0.89456795228460 0.66666666666667 150.360 > 100 103 Sm 0.24836624570235 0.39456795228460 0.16666666666667 150.360 > 103 104 Sm 0.24836624570235 0.39456795228460 0.50000000000000 150.360 > 103 105 Sm 0.24836624570235 0.39456795228460 0.83333333333333 150.360 > 103 106 Sm 0.75163375429765 0.60543204771540 0.16666666666667 150.360 > 106 107 Sm 0.75163375429765 0.60543204771540 0.50000000000000 150.360 > 106 108 Sm 0.75163375429765 0.60543204771540 0.83333333333333 150.360 > 106 109 Sm 0.95829234081261 0.27643078737788 0.00000000000000 150.360 > 109 110 Sm 0.95829234081261 0.27643078737788 0.33333333333333 150.360 > 109 111 Sm 0.95829234081261 0.27643078737788 0.66666666666667 150.360 > 109 112 Sm 0.04170765918739 0.72356921262212 0.00000000000000 150.360 > 112 113 Sm 0.04170765918739 0.72356921262212 0.33333333333333 150.360 > 112 114 Sm 0.04170765918739 0.72356921262212 0.66666666666667 150.360 > 112 115 Sm 0.45829234081261 0.22356921262212 0.16666666666667 150.360 > 115 116 Sm 0.45829234081261 0.22356921262212 0.50000000000000 150.360 > 115 117 Sm 0.45829234081261 0.22356921262212 0.83333333333333 150.360 > 115 118 Sm 0.54170765918739 0.77643078737788 0.16666666666667 150.360 > 118 119 Sm 0.54170765918739 0.77643078737788 0.50000000000000 150.360 > 118 120 Sm 0.54170765918739 0.77643078737788 0.83333333333333 150.360 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.3618179 0.0000000 0.0000000 0.0000000 9.8347115 0.0000000 0.0000000 0.0000000 8.9194755 -------------------------- Born effective charges -------------------------- 1 S -2.4539859 -0.0628881 0.0000000 -0.0361322 -2.6274342 0.0000000 0.0000000 0.0000000 -2.0548139 2 S -2.4539859 -0.0628881 0.0000000 -0.0361322 -2.6274342 0.0000000 0.0000000 0.0000000 -2.0548139 3 S -2.4539859 0.0628881 0.0000000 0.0361322 -2.6274342 0.0000000 0.0000000 0.0000000 -2.0548139 4 S -2.4539859 0.0628881 0.0000000 0.0361322 -2.6274342 0.0000000 0.0000000 0.0000000 -2.0548139 5 S -1.9453778 -0.2137208 0.0000000 -0.1040592 -3.4629179 0.0000000 0.0000000 0.0000000 -3.0501784 6 S -1.9453778 -0.2137208 0.0000000 -0.1040592 -3.4629179 0.0000000 0.0000000 0.0000000 -3.0501784 7 S -1.9453778 0.2137208 0.0000000 0.1040592 -3.4629179 0.0000000 0.0000000 0.0000000 -3.0501784 8 S -1.9453778 0.2137208 0.0000000 0.1040592 -3.4629179 0.0000000 0.0000000 0.0000000 -3.0501784 9 S -2.8453401 0.3596389 0.0000000 -0.1459150 -2.0929923 0.0000000 0.0000000 0.0000000 -2.0388442 10 S -2.8453401 0.3596389 0.0000000 -0.1459150 -2.0929923 0.0000000 0.0000000 0.0000000 -2.0388442 11 S -2.8453401 -0.3596389 0.0000000 0.1459150 -2.0929923 0.0000000 0.0000000 0.0000000 -2.0388442 12 S -2.8453401 -0.3596389 0.0000000 0.1459150 -2.0929923 0.0000000 0.0000000 0.0000000 -2.0388442 13 S -2.3626533 -0.4610235 0.0000000 -0.5395574 -2.5816527 0.0000000 0.0000000 0.0000000 -3.3484193 14 S -2.3626533 -0.4610235 0.0000000 -0.5395574 -2.5816527 0.0000000 0.0000000 0.0000000 -3.3484193 15 S -2.3626533 0.4610235 0.0000000 0.5395574 -2.5816527 0.0000000 0.0000000 0.0000000 -3.3484193 16 S -2.3626533 0.4610235 0.0000000 0.5395574 -2.5816527 0.0000000 0.0000000 0.0000000 -3.3484193 17 S -2.8518831 0.2111471 0.0000000 0.5271159 -2.2188141 0.0000000 0.0000000 0.0000000 -2.9813015 18 S -2.8518831 0.2111471 0.0000000 0.5271159 -2.2188141 0.0000000 0.0000000 0.0000000 -2.9813015 19 S -2.8518831 -0.2111471 0.0000000 -0.5271159 -2.2188141 0.0000000 0.0000000 0.0000000 -2.9813015 20 S -2.8518831 -0.2111471 0.0000000 -0.5271159 -2.2188141 0.0000000 0.0000000 0.0000000 -2.9813015 21 S -2.1295769 0.5952839 0.0000000 0.5318002 -2.9305737 0.0000000 0.0000000 0.0000000 -2.9653135 22 S -2.1295769 0.5952839 0.0000000 0.5318002 -2.9305737 0.0000000 0.0000000 0.0000000 -2.9653135 23 S -2.1295769 -0.5952839 0.0000000 -0.5318002 -2.9305737 0.0000000 0.0000000 0.0000000 -2.9653135 24 S -2.1295769 -0.5952839 0.0000000 -0.5318002 -2.9305737 0.0000000 0.0000000 0.0000000 -2.9653135 25 In 3.2538768 0.4722552 0.0000000 0.1143005 4.4485816 0.0000000 0.0000000 0.0000000 4.1702107 26 In 3.2538768 -0.4722552 0.0000000 -0.1143005 4.4485816 0.0000000 0.0000000 0.0000000 4.1702107 27 In 3.2560588 -0.1433992 0.0000000 -0.1514744 3.4875532 0.0000000 0.0000000 0.0000000 4.0141270 28 In 3.2560588 0.1433992 0.0000000 0.1514744 3.4875532 0.0000000 0.0000000 0.0000000 4.0141270 29 Sm 4.1196350 -0.0860299 0.0000000 0.0468168 4.1830155 0.0000000 0.0000000 0.0000000 3.8627597 30 Sm 4.1196350 -0.0860299 0.0000000 0.0468168 4.1830155 0.0000000 0.0000000 0.0000000 3.8627597 31 Sm 4.1196350 0.0860299 0.0000000 -0.0468168 4.1830155 0.0000000 0.0000000 0.0000000 3.8627597 32 Sm 4.1196350 0.0860299 0.0000000 -0.0468168 4.1830155 0.0000000 0.0000000 0.0000000 3.8627597 33 Sm 4.0756299 0.0007264 0.0000000 0.2811195 4.2406079 0.0000000 0.0000000 0.0000000 4.5158090 34 Sm 4.0756299 0.0007264 0.0000000 0.2811195 4.2406079 0.0000000 0.0000000 0.0000000 4.5158090 35 Sm 4.0756299 -0.0007264 0.0000000 -0.2811195 4.2406079 0.0000000 0.0000000 0.0000000 4.5158090 36 Sm 4.0756299 -0.0007264 0.0000000 -0.2811195 4.2406079 0.0000000 0.0000000 0.0000000 4.5158090 37 Sm 3.1385843 -0.1055370 0.0000000 -0.1418213 3.5226941 0.0000000 0.0000000 0.0000000 3.9681334 38 Sm 3.1385843 -0.1055370 0.0000000 -0.1418213 3.5226941 0.0000000 0.0000000 0.0000000 3.9681334 39 Sm 3.1385843 0.1055370 0.0000000 0.1418213 3.5226941 0.0000000 0.0000000 0.0000000 3.9681334 40 Sm 3.1385843 0.1055370 0.0000000 0.1418213 3.5226941 0.0000000 0.0000000 0.0000000 3.9681334 ---------------------------------------------------------------------------- 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[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 61, 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[ 79, 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[ 85, 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] Computing fc3[ 109, 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 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:59:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:59:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.479684269999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.493861459999998 0.000000000000000 c 0.000000000000000 0.000000000000000 3.879374570000000 Atomic positions (fractional): 1 S 0.97683253226843 0.10416491903743 0.00000000000000 32.065 2 S 0.02316746773157 0.89583508096257 0.00000000000000 32.065 3 S 0.47683253226843 0.39583508096257 0.50000000000000 32.065 4 S 0.52316746773157 0.60416491903743 0.50000000000000 32.065 5 S 0.69162213743284 0.47991792094355 0.00000000000000 32.065 6 S 0.30837786256716 0.52008207905645 0.00000000000000 32.065 7 S 0.19162213743284 0.02008207905645 0.50000000000000 32.065 8 S 0.80837786256716 0.97991792094355 0.50000000000000 32.065 9 S 0.88707007501925 0.38427082176606 0.50000000000000 32.065 10 S 0.11292992498075 0.61572917823394 0.50000000000000 32.065 11 S 0.38707007501925 0.11572917823394 0.00000000000000 32.065 12 S 0.61292992498075 0.88427082176606 0.00000000000000 32.065 13 S 0.61112134602109 0.25198452757643 0.00000000000000 32.065 14 S 0.38887865397891 0.74801547242357 0.00000000000000 32.065 15 S 0.11112134602109 0.24801547242357 0.50000000000000 32.065 16 S 0.88887865397891 0.75198452757643 0.50000000000000 32.065 17 S 0.90572635862724 0.58575865580942 0.00000000000000 32.065 18 S 0.09427364137276 0.41424134419058 0.00000000000000 32.065 19 S 0.40572635862724 0.91424134419058 0.50000000000000 32.065 20 S 0.59427364137276 0.08575865580942 0.50000000000000 32.065 21 S 0.68192594262359 0.71367695537932 0.00000000000000 32.065 22 S 0.31807405737641 0.28632304462068 0.00000000000000 32.065 23 S 0.18192594262359 0.78632304462068 0.50000000000000 32.065 24 S 0.81807405737641 0.21367695537932 0.50000000000000 32.065 25 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 26 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 27 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 28 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 29 Sm 0.68799891911255 0.35364978666083 0.50000000000000 150.360 30 Sm 0.31200108088745 0.64635021333917 0.50000000000000 150.360 31 Sm 0.18799891911255 0.14635021333917 0.00000000000000 150.360 32 Sm 0.81200108088745 0.85364978666083 0.00000000000000 150.360 33 Sm 0.74836624570235 0.10543204771540 0.00000000000000 150.360 34 Sm 0.25163375429765 0.89456795228460 0.00000000000000 150.360 35 Sm 0.24836624570235 0.39456795228460 0.50000000000000 150.360 36 Sm 0.75163375429765 0.60543204771540 0.50000000000000 150.360 37 Sm 0.95829234081261 0.27643078737788 0.00000000000000 150.360 38 Sm 0.04170765918739 0.72356921262212 0.00000000000000 150.360 39 Sm 0.45829234081261 0.22356921262212 0.50000000000000 150.360 40 Sm 0.54170765918739 0.77643078737788 0.50000000000000 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.479684269999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.493861459999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.638123710000000 Atomic positions (fractional): 1 S 0.97683253226843 0.10416491903743 0.00000000000000 32.065 > 1 2 S 0.97683253226843 0.10416491903743 0.33333333333333 32.065 > 1 3 S 0.97683253226843 0.10416491903743 0.66666666666667 32.065 > 1 4 S 0.02316746773157 0.89583508096257 0.00000000000000 32.065 > 4 5 S 0.02316746773157 0.89583508096257 0.33333333333333 32.065 > 4 6 S 0.02316746773157 0.89583508096257 0.66666666666667 32.065 > 4 7 S 0.47683253226843 0.39583508096257 0.16666666666667 32.065 > 7 8 S 0.47683253226843 0.39583508096257 0.50000000000000 32.065 > 7 9 S 0.47683253226843 0.39583508096257 0.83333333333333 32.065 > 7 10 S 0.52316746773157 0.60416491903743 0.16666666666667 32.065 > 10 11 S 0.52316746773157 0.60416491903743 0.50000000000000 32.065 > 10 12 S 0.52316746773157 0.60416491903743 0.83333333333333 32.065 > 10 13 S 0.69162213743284 0.47991792094355 0.00000000000000 32.065 > 13 14 S 0.69162213743284 0.47991792094355 0.33333333333333 32.065 > 13 15 S 0.69162213743284 0.47991792094355 0.66666666666667 32.065 > 13 16 S 0.30837786256716 0.52008207905645 0.00000000000000 32.065 > 16 17 S 0.30837786256716 0.52008207905645 0.33333333333333 32.065 > 16 18 S 0.30837786256716 0.52008207905645 0.66666666666667 32.065 > 16 19 S 0.19162213743284 0.02008207905645 0.16666666666667 32.065 > 19 20 S 0.19162213743284 0.02008207905645 0.50000000000000 32.065 > 19 21 S 0.19162213743284 0.02008207905645 0.83333333333333 32.065 > 19 22 S 0.80837786256716 0.97991792094355 0.16666666666667 32.065 > 22 23 S 0.80837786256716 0.97991792094355 0.50000000000000 32.065 > 22 24 S 0.80837786256716 0.97991792094355 0.83333333333333 32.065 > 22 25 S 0.88707007501925 0.38427082176606 0.16666666666667 32.065 > 25 26 S 0.88707007501925 0.38427082176606 0.50000000000000 32.065 > 25 27 S 0.88707007501925 0.38427082176606 0.83333333333333 32.065 > 25 28 S 0.11292992498075 0.61572917823394 0.16666666666667 32.065 > 28 29 S 0.11292992498075 0.61572917823394 0.50000000000000 32.065 > 28 30 S 0.11292992498075 0.61572917823394 0.83333333333333 32.065 > 28 31 S 0.38707007501925 0.11572917823394 0.00000000000000 32.065 > 31 32 S 0.38707007501925 0.11572917823394 0.33333333333333 32.065 > 31 33 S 0.38707007501925 0.11572917823394 0.66666666666667 32.065 > 31 34 S 0.61292992498075 0.88427082176606 0.00000000000000 32.065 > 34 35 S 0.61292992498075 0.88427082176606 0.33333333333333 32.065 > 34 36 S 0.61292992498075 0.88427082176606 0.66666666666667 32.065 > 34 37 S 0.61112134602109 0.25198452757643 0.00000000000000 32.065 > 37 38 S 0.61112134602109 0.25198452757643 0.33333333333333 32.065 > 37 39 S 0.61112134602109 0.25198452757643 0.66666666666667 32.065 > 37 40 S 0.38887865397891 0.74801547242357 0.00000000000000 32.065 > 40 41 S 0.38887865397891 0.74801547242357 0.33333333333333 32.065 > 40 42 S 0.38887865397891 0.74801547242357 0.66666666666667 32.065 > 40 43 S 0.11112134602109 0.24801547242357 0.16666666666667 32.065 > 43 44 S 0.11112134602109 0.24801547242357 0.50000000000000 32.065 > 43 45 S 0.11112134602109 0.24801547242357 0.83333333333333 32.065 > 43 46 S 0.88887865397891 0.75198452757643 0.16666666666667 32.065 > 46 47 S 0.88887865397891 0.75198452757643 0.50000000000000 32.065 > 46 48 S 0.88887865397891 0.75198452757643 0.83333333333333 32.065 > 46 49 S 0.90572635862724 0.58575865580942 0.00000000000000 32.065 > 49 50 S 0.90572635862724 0.58575865580942 0.33333333333333 32.065 > 49 51 S 0.90572635862724 0.58575865580942 0.66666666666667 32.065 > 49 52 S 0.09427364137276 0.41424134419058 0.00000000000000 32.065 > 52 53 S 0.09427364137276 0.41424134419058 0.33333333333333 32.065 > 52 54 S 0.09427364137276 0.41424134419058 0.66666666666667 32.065 > 52 55 S 0.40572635862724 0.91424134419058 0.16666666666667 32.065 > 55 56 S 0.40572635862724 0.91424134419058 0.50000000000000 32.065 > 55 57 S 0.40572635862724 0.91424134419058 0.83333333333333 32.065 > 55 58 S 0.59427364137276 0.08575865580942 0.16666666666667 32.065 > 58 59 S 0.59427364137276 0.08575865580942 0.50000000000000 32.065 > 58 60 S 0.59427364137276 0.08575865580942 0.83333333333333 32.065 > 58 61 S 0.68192594262359 0.71367695537932 0.00000000000000 32.065 > 61 62 S 0.68192594262359 0.71367695537932 0.33333333333333 32.065 > 61 63 S 0.68192594262359 0.71367695537932 0.66666666666667 32.065 > 61 64 S 0.31807405737641 0.28632304462068 0.00000000000000 32.065 > 64 65 S 0.31807405737641 0.28632304462068 0.33333333333333 32.065 > 64 66 S 0.31807405737641 0.28632304462068 0.66666666666667 32.065 > 64 67 S 0.18192594262359 0.78632304462068 0.16666666666667 32.065 > 67 68 S 0.18192594262359 0.78632304462068 0.50000000000000 32.065 > 67 69 S 0.18192594262359 0.78632304462068 0.83333333333333 32.065 > 67 70 S 0.81807405737641 0.21367695537932 0.16666666666667 32.065 > 70 71 S 0.81807405737641 0.21367695537932 0.50000000000000 32.065 > 70 72 S 0.81807405737641 0.21367695537932 0.83333333333333 32.065 > 70 73 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 > 73 74 In 0.50000000000000 0.00000000000000 0.33333333333333 114.818 > 73 75 In 0.50000000000000 0.00000000000000 0.66666666666667 114.818 > 73 76 In 0.00000000000000 0.50000000000000 0.16666666666667 114.818 > 76 77 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 > 76 78 In 0.00000000000000 0.50000000000000 0.83333333333333 114.818 > 76 79 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 79 80 In 0.50000000000000 0.50000000000000 0.33333333333333 114.818 > 79 81 In 0.50000000000000 0.50000000000000 0.66666666666667 114.818 > 79 82 In 0.00000000000000 0.00000000000000 0.16666666666667 114.818 > 82 83 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 82 84 In 0.00000000000000 0.00000000000000 0.83333333333333 114.818 > 82 85 Sm 0.68799891911255 0.35364978666083 0.16666666666667 150.360 > 85 86 Sm 0.68799891911255 0.35364978666083 0.50000000000000 150.360 > 85 87 Sm 0.68799891911255 0.35364978666083 0.83333333333333 150.360 > 85 88 Sm 0.31200108088745 0.64635021333917 0.16666666666667 150.360 > 88 89 Sm 0.31200108088745 0.64635021333917 0.50000000000000 150.360 > 88 90 Sm 0.31200108088745 0.64635021333917 0.83333333333333 150.360 > 88 91 Sm 0.18799891911255 0.14635021333917 0.00000000000000 150.360 > 91 92 Sm 0.18799891911255 0.14635021333917 0.33333333333333 150.360 > 91 93 Sm 0.18799891911255 0.14635021333917 0.66666666666667 150.360 > 91 94 Sm 0.81200108088745 0.85364978666083 0.00000000000000 150.360 > 94 95 Sm 0.81200108088745 0.85364978666083 0.33333333333333 150.360 > 94 96 Sm 0.81200108088745 0.85364978666083 0.66666666666667 150.360 > 94 97 Sm 0.74836624570235 0.10543204771540 0.00000000000000 150.360 > 97 98 Sm 0.74836624570235 0.10543204771540 0.33333333333333 150.360 > 97 99 Sm 0.74836624570235 0.10543204771540 0.66666666666667 150.360 > 97 100 Sm 0.25163375429765 0.89456795228460 0.00000000000000 150.360 > 100 101 Sm 0.25163375429765 0.89456795228460 0.33333333333333 150.360 > 100 102 Sm 0.25163375429765 0.89456795228460 0.66666666666667 150.360 > 100 103 Sm 0.24836624570235 0.39456795228460 0.16666666666667 150.360 > 103 104 Sm 0.24836624570235 0.39456795228460 0.50000000000000 150.360 > 103 105 Sm 0.24836624570235 0.39456795228460 0.83333333333333 150.360 > 103 106 Sm 0.75163375429765 0.60543204771540 0.16666666666667 150.360 > 106 107 Sm 0.75163375429765 0.60543204771540 0.50000000000000 150.360 > 106 108 Sm 0.75163375429765 0.60543204771540 0.83333333333333 150.360 > 106 109 Sm 0.95829234081261 0.27643078737788 0.00000000000000 150.360 > 109 110 Sm 0.95829234081261 0.27643078737788 0.33333333333333 150.360 > 109 111 Sm 0.95829234081261 0.27643078737788 0.66666666666667 150.360 > 109 112 Sm 0.04170765918739 0.72356921262212 0.00000000000000 150.360 > 112 113 Sm 0.04170765918739 0.72356921262212 0.33333333333333 150.360 > 112 114 Sm 0.04170765918739 0.72356921262212 0.66666666666667 150.360 > 112 115 Sm 0.45829234081261 0.22356921262212 0.16666666666667 150.360 > 115 116 Sm 0.45829234081261 0.22356921262212 0.50000000000000 150.360 > 115 117 Sm 0.45829234081261 0.22356921262212 0.83333333333333 150.360 > 115 118 Sm 0.54170765918739 0.77643078737788 0.16666666666667 150.360 > 118 119 Sm 0.54170765918739 0.77643078737788 0.50000000000000 150.360 > 118 120 Sm 0.54170765918739 0.77643078737788 0.83333333333333 150.360 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.3618179 0.0000000 0.0000000 0.0000000 9.8347115 0.0000000 0.0000000 0.0000000 8.9194755 -------------------------- Born effective charges -------------------------- 1 S -2.4539859 -0.0628881 0.0000000 -0.0361322 -2.6274342 0.0000000 0.0000000 0.0000000 -2.0548139 2 S -2.4539859 -0.0628881 0.0000000 -0.0361322 -2.6274342 0.0000000 0.0000000 0.0000000 -2.0548139 3 S -2.4539859 0.0628881 0.0000000 0.0361322 -2.6274342 0.0000000 0.0000000 0.0000000 -2.0548139 4 S -2.4539859 0.0628881 0.0000000 0.0361322 -2.6274342 0.0000000 0.0000000 0.0000000 -2.0548139 5 S -1.9453778 -0.2137208 0.0000000 -0.1040592 -3.4629179 0.0000000 0.0000000 0.0000000 -3.0501784 6 S -1.9453778 -0.2137208 0.0000000 -0.1040592 -3.4629179 0.0000000 0.0000000 0.0000000 -3.0501784 7 S -1.9453778 0.2137208 0.0000000 0.1040592 -3.4629179 0.0000000 0.0000000 0.0000000 -3.0501784 8 S -1.9453778 0.2137208 0.0000000 0.1040592 -3.4629179 0.0000000 0.0000000 0.0000000 -3.0501784 9 S -2.8453401 0.3596389 0.0000000 -0.1459150 -2.0929923 0.0000000 0.0000000 0.0000000 -2.0388442 10 S -2.8453401 0.3596389 0.0000000 -0.1459150 -2.0929923 0.0000000 0.0000000 0.0000000 -2.0388442 11 S -2.8453401 -0.3596389 0.0000000 0.1459150 -2.0929923 0.0000000 0.0000000 0.0000000 -2.0388442 12 S -2.8453401 -0.3596389 0.0000000 0.1459150 -2.0929923 0.0000000 0.0000000 0.0000000 -2.0388442 13 S -2.3626533 -0.4610235 0.0000000 -0.5395574 -2.5816527 0.0000000 0.0000000 0.0000000 -3.3484193 14 S -2.3626533 -0.4610235 0.0000000 -0.5395574 -2.5816527 0.0000000 0.0000000 0.0000000 -3.3484193 15 S -2.3626533 0.4610235 0.0000000 0.5395574 -2.5816527 0.0000000 0.0000000 0.0000000 -3.3484193 16 S -2.3626533 0.4610235 0.0000000 0.5395574 -2.5816527 0.0000000 0.0000000 0.0000000 -3.3484193 17 S -2.8518831 0.2111471 0.0000000 0.5271159 -2.2188141 0.0000000 0.0000000 0.0000000 -2.9813015 18 S -2.8518831 0.2111471 0.0000000 0.5271159 -2.2188141 0.0000000 0.0000000 0.0000000 -2.9813015 19 S -2.8518831 -0.2111471 0.0000000 -0.5271159 -2.2188141 0.0000000 0.0000000 0.0000000 -2.9813015 20 S -2.8518831 -0.2111471 0.0000000 -0.5271159 -2.2188141 0.0000000 0.0000000 0.0000000 -2.9813015 21 S -2.1295769 0.5952839 0.0000000 0.5318002 -2.9305737 0.0000000 0.0000000 0.0000000 -2.9653135 22 S -2.1295769 0.5952839 0.0000000 0.5318002 -2.9305737 0.0000000 0.0000000 0.0000000 -2.9653135 23 S -2.1295769 -0.5952839 0.0000000 -0.5318002 -2.9305737 0.0000000 0.0000000 0.0000000 -2.9653135 24 S -2.1295769 -0.5952839 0.0000000 -0.5318002 -2.9305737 0.0000000 0.0000000 0.0000000 -2.9653135 25 In 3.2538768 0.4722552 0.0000000 0.1143005 4.4485816 0.0000000 0.0000000 0.0000000 4.1702107 26 In 3.2538768 -0.4722552 0.0000000 -0.1143005 4.4485816 0.0000000 0.0000000 0.0000000 4.1702107 27 In 3.2560588 -0.1433992 0.0000000 -0.1514744 3.4875532 0.0000000 0.0000000 0.0000000 4.0141270 28 In 3.2560588 0.1433992 0.0000000 0.1514744 3.4875532 0.0000000 0.0000000 0.0000000 4.0141270 29 Sm 4.1196350 -0.0860299 0.0000000 0.0468168 4.1830155 0.0000000 0.0000000 0.0000000 3.8627597 30 Sm 4.1196350 -0.0860299 0.0000000 0.0468168 4.1830155 0.0000000 0.0000000 0.0000000 3.8627597 31 Sm 4.1196350 0.0860299 0.0000000 -0.0468168 4.1830155 0.0000000 0.0000000 0.0000000 3.8627597 32 Sm 4.1196350 0.0860299 0.0000000 -0.0468168 4.1830155 0.0000000 0.0000000 0.0000000 3.8627597 33 Sm 4.0756299 0.0007264 0.0000000 0.2811195 4.2406079 0.0000000 0.0000000 0.0000000 4.5158090 34 Sm 4.0756299 0.0007264 0.0000000 0.2811195 4.2406079 0.0000000 0.0000000 0.0000000 4.5158090 35 Sm 4.0756299 -0.0007264 0.0000000 -0.2811195 4.2406079 0.0000000 0.0000000 0.0000000 4.5158090 36 Sm 4.0756299 -0.0007264 0.0000000 -0.2811195 4.2406079 0.0000000 0.0000000 0.0000000 4.5158090 37 Sm 3.1385843 -0.1055370 0.0000000 -0.1418213 3.5226941 0.0000000 0.0000000 0.0000000 3.9681334 38 Sm 3.1385843 -0.1055370 0.0000000 -0.1418213 3.5226941 0.0000000 0.0000000 0.0000000 3.9681334 39 Sm 3.1385843 0.1055370 0.0000000 0.1418213 3.5226941 0.0000000 0.0000000 0.0000000 3.9681334 40 Sm 3.1385843 0.1055370 0.0000000 0.1418213 3.5226941 0.0000000 0.0000000 0.0000000 3.9681334 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 3 13 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.44, Number of G-points: 307, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.981 ( 0.000 0.000 0.000) 0.000 1.117 ( 0.000 0.000 0.000) 0.000 1.450 ( 0.000 0.000 0.000) 0.000 1.471 ( 0.000 0.000 0.000) 0.000 1.515 ( 0.000 0.000 0.000) 0.000 1.535 ( 0.000 0.000 0.000) 0.000 1.597 ( 0.000 0.000 0.000) 0.000 1.833 ( 0.000 0.000 0.000) 0.000 1.842 ( 0.000 0.000 0.000) 0.000 1.947 ( 0.000 0.000 0.000) 0.000 1.990 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.042 ( 0.000 0.000 0.000) 0.000 2.098 ( 0.000 0.000 0.000) 0.000 2.141 ( 0.000 0.000 0.000) 0.000 2.164 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.308 ( 0.000 0.000 0.000) 0.000 2.315 ( 0.000 0.000 0.000) 0.000 2.339 ( 0.000 0.000 0.000) 0.000 2.439 ( 0.000 0.000 0.000) 0.000 2.476 ( 0.000 0.000 0.000) 0.000 2.540 ( 0.000 0.000 0.000) 0.000 2.574 ( 0.000 0.000 0.000) 0.000 2.595 ( 0.000 0.000 0.000) 0.000 2.630 ( 0.000 0.000 0.000) 0.000 2.787 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.951 ( 0.000 0.000 0.000) 0.000 3.080 ( 0.000 0.000 0.000) 0.000 3.156 ( 0.000 0.000 0.000) 0.000 3.262 ( 0.000 0.000 0.000) 0.000 3.488 ( 0.000 0.000 0.000) 0.000 3.506 ( 0.000 0.000 0.000) 0.000 3.573 ( 0.000 0.000 0.000) 0.000 3.627 ( 0.000 0.000 0.000) 0.000 3.725 ( 0.000 0.000 0.000) 0.000 3.869 ( 0.000 0.000 0.000) 0.000 3.965 ( 0.000 0.000 0.000) 0.000 4.038 ( 0.000 0.000 0.000) 0.000 4.266 ( 0.000 0.000 0.000) 0.000 4.474 ( 0.000 0.000 0.000) 0.000 4.486 ( 0.000 0.000 0.000) 0.000 4.701 ( 0.000 0.000 0.000) 0.000 4.825 ( 0.000 0.000 0.000) 0.000 4.847 ( 0.000 0.000 0.000) 0.000 5.030 ( 0.000 0.000 0.000) 0.000 5.142 ( 0.000 0.000 0.000) 0.000 5.269 ( 0.000 0.000 0.000) 0.000 5.420 ( 0.000 0.000 0.000) 0.000 5.449 ( 0.000 0.000 0.000) 0.000 5.511 ( 0.000 0.000 0.000) 0.000 5.542 ( 0.000 0.000 0.000) 0.000 5.625 ( 0.000 0.000 0.000) 0.000 5.667 ( 0.000 0.000 0.000) 0.000 5.688 ( 0.000 0.000 0.000) 0.000 5.708 ( 0.000 0.000 0.000) 0.000 5.717 ( 0.000 0.000 0.000) 0.000 5.818 ( 0.000 0.000 0.000) 0.000 5.869 ( 0.000 0.000 0.000) 0.000 5.870 ( 0.000 0.000 0.000) 0.000 5.897 ( 0.000 0.000 0.000) 0.000 6.019 ( 0.000 0.000 0.000) 0.000 6.062 ( 0.000 0.000 0.000) 0.000 6.099 ( 0.000 0.000 0.000) 0.000 6.185 ( 0.000 0.000 0.000) 0.000 6.228 ( 0.000 0.000 0.000) 0.000 6.258 ( 0.000 0.000 0.000) 0.000 6.301 ( 0.000 0.000 0.000) 0.000 6.361 ( 0.000 0.000 0.000) 0.000 6.383 ( 0.000 0.000 0.000) 0.000 6.396 ( 0.000 0.000 0.000) 0.000 6.409 ( 0.000 0.000 0.000) 0.000 6.433 ( 0.000 0.000 0.000) 0.000 6.592 ( 0.000 0.000 0.000) 0.000 6.650 ( 0.000 0.000 0.000) 0.000 6.718 ( 0.000 0.000 0.000) 0.000 6.785 ( 0.000 0.000 0.000) 0.000 6.800 ( 0.000 0.000 0.000) 0.000 6.804 ( 0.000 0.000 0.000) 0.000 6.862 ( 0.000 0.000 0.000) 0.000 6.864 ( 0.000 0.000 0.000) 0.000 6.871 ( 0.000 0.000 0.000) 0.000 6.896 ( 0.000 0.000 0.000) 0.000 6.937 ( 0.000 0.000 0.000) 0.000 7.150 ( 0.000 0.000 0.000) 0.000 7.254 ( 0.000 0.000 0.000) 0.000 7.291 ( 0.000 0.000 0.000) 0.000 7.303 ( 0.000 0.000 0.000) 0.000 7.380 ( 0.000 0.000 0.000) 0.000 7.568 ( 0.000 0.000 0.000) 0.000 7.588 ( 0.000 0.000 0.000) 0.000 7.599 ( 0.000 0.000 0.000) 0.000 7.636 ( 0.000 0.000 0.000) 0.000 7.648 ( 0.000 0.000 0.000) 0.000 7.679 ( 0.000 0.000 0.000) 0.000 7.806 ( 0.000 0.000 0.000) 0.000 7.833 ( 0.000 0.000 0.000) 0.000 7.922 ( 0.000 0.000 0.000) 0.000 8.041 ( 0.000 0.000 0.000) 0.000 8.358 ( 0.000 0.000 0.000) 0.000 8.393 ( 0.000 0.000 0.000) 0.000 8.395 ( 0.000 0.000 0.000) 0.000 8.581 ( 0.000 0.000 0.000) 0.000 8.778 ( 0.000 0.000 0.000) 0.000 8.840 ( 0.000 0.000 0.000) 0.000 8.929 ( 0.000 0.000 0.000) 0.000 8.966 ( 0.000 0.000 0.000) 0.000 8.999 ( 0.000 0.000 0.000) 0.000 9.007 ( 0.000 0.000 0.000) 0.000 9.008 ( 0.000 0.000 0.000) 0.000 9.430 ( 0.000 0.000 0.000) 0.000 9.633 ( 0.000 0.000 0.000) 0.000 10.830 ( 0.000 0.000 0.000) 0.000 10.840 ( 0.000 0.000 0.000) 0.000 11.565 ( 0.000 0.000 0.000) 0.000 11.639 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 23.305 0.000 0.000) 23.305 0.494 ( 25.786 0.000 0.000) 25.786 0.890 ( 45.896 0.000 0.000) 45.896 0.990 ( 0.660 0.000 0.000) 0.660 1.104 ( -1.191 0.000 0.000) 1.191 1.241 ( -16.832 0.000 0.000) 16.832 1.392 ( -17.318 0.000 0.000) 17.318 1.483 ( 2.078 0.000 0.000) 2.078 1.512 ( 1.334 0.000 0.000) 1.334 1.598 ( 6.375 0.000 0.000) 6.375 1.811 ( -13.231 0.000 0.000) 13.231 1.824 ( -12.355 0.000 0.000) 12.355 1.879 ( -0.050 0.000 0.000) 0.050 1.944 ( -3.788 0.000 0.000) 3.788 1.995 ( 10.484 0.000 0.000) 10.484 2.053 ( -3.721 0.000 0.000) 3.721 2.111 ( 2.219 0.000 0.000) 2.219 2.194 ( 2.063 0.000 0.000) 2.063 2.200 ( 4.239 0.000 0.000) 4.239 2.316 ( 2.535 0.000 0.000) 2.535 2.370 ( 1.736 0.000 0.000) 1.736 2.379 ( 3.184 0.000 0.000) 3.184 2.424 ( -2.947 0.000 0.000) 2.947 2.432 ( -0.843 0.000 0.000) 0.843 2.465 ( 10.684 0.000 0.000) 10.684 2.508 ( -30.347 0.000 0.000) 30.347 2.545 ( -4.576 0.000 0.000) 4.576 2.559 ( 1.964 0.000 0.000) 1.964 2.630 ( -0.653 0.000 0.000) 0.653 2.711 ( 2.697 0.000 0.000) 2.697 2.806 ( 3.813 0.000 0.000) 3.813 2.915 ( 10.136 0.000 0.000) 10.136 3.084 ( 0.291 0.000 0.000) 0.291 3.133 ( -4.768 0.000 0.000) 4.768 3.347 ( -8.147 0.000 0.000) 8.147 3.406 ( -2.021 0.000 0.000) 2.021 3.456 ( 1.413 0.000 0.000) 1.413 3.534 ( -3.434 0.000 0.000) 3.434 3.638 ( -7.105 0.000 0.000) 7.105 3.648 ( -0.297 0.000 0.000) 0.297 4.021 ( 5.018 0.000 0.000) 5.018 4.062 ( 12.768 0.000 0.000) 12.768 4.081 ( 4.952 0.000 0.000) 4.952 4.312 ( 3.101 0.000 0.000) 3.101 4.435 ( -4.093 0.000 0.000) 4.093 4.466 ( -4.078 0.000 0.000) 4.078 4.724 ( 2.584 0.000 0.000) 2.584 4.831 ( -0.196 0.000 0.000) 0.196 4.873 ( 3.999 0.000 0.000) 3.999 5.106 ( -3.397 0.000 0.000) 3.397 5.171 ( 2.540 0.000 0.000) 2.540 5.256 ( -1.961 0.000 0.000) 1.961 5.423 ( 0.353 0.000 0.000) 0.353 5.444 ( -0.539 0.000 0.000) 0.539 5.501 ( 0.430 0.000 0.000) 0.430 5.594 ( -3.084 0.000 0.000) 3.084 5.599 ( 4.587 0.000 0.000) 4.587 5.688 ( -0.002 0.000 0.000) 0.002 5.700 ( -0.636 0.000 0.000) 0.636 5.720 ( 0.316 0.000 0.000) 0.316 5.734 ( -2.434 0.000 0.000) 2.434 5.814 ( -2.871 0.000 0.000) 2.871 5.890 ( 1.809 0.000 0.000) 1.809 5.909 ( 1.024 0.000 0.000) 1.024 6.020 ( 0.109 0.000 0.000) 0.109 6.049 ( -1.289 0.000 0.000) 1.289 6.053 ( -0.533 0.000 0.000) 0.533 6.082 ( -1.342 0.000 0.000) 1.342 6.178 ( -0.618 0.000 0.000) 0.618 6.197 ( -2.294 0.000 0.000) 2.294 6.288 ( -0.216 0.000 0.000) 0.216 6.301 ( 2.548 0.000 0.000) 2.548 6.354 ( 0.353 0.000 0.000) 0.353 6.388 ( -0.870 0.000 0.000) 0.870 6.451 ( 5.235 0.000 0.000) 5.235 6.477 ( 2.950 0.000 0.000) 2.950 6.580 ( -6.141 0.000 0.000) 6.141 6.635 ( -2.596 0.000 0.000) 2.596 6.653 ( 6.153 0.000 0.000) 6.153 6.744 ( -0.560 0.000 0.000) 0.560 6.780 ( 3.657 0.000 0.000) 3.657 6.823 ( -2.711 0.000 0.000) 2.711 6.855 ( 2.576 0.000 0.000) 2.576 6.862 ( -1.212 0.000 0.000) 1.212 6.889 ( -0.090 0.000 0.000) 0.090 6.891 ( 0.603 0.000 0.000) 0.603 6.911 ( -2.090 0.000 0.000) 2.090 7.070 ( -6.324 0.000 0.000) 6.324 7.302 ( 4.766 0.000 0.000) 4.766 7.314 ( 1.120 0.000 0.000) 1.120 7.322 ( 4.362 0.000 0.000) 4.362 7.368 ( -1.185 0.000 0.000) 1.185 7.556 ( 4.688 0.000 0.000) 4.688 7.590 ( 0.209 0.000 0.000) 0.209 7.598 ( -0.149 0.000 0.000) 0.149 7.602 ( -4.569 0.000 0.000) 4.569 7.643 ( 0.675 0.000 0.000) 0.675 7.673 ( -0.612 0.000 0.000) 0.612 7.716 ( -5.120 0.000 0.000) 5.120 7.811 ( -2.247 0.000 0.000) 2.247 7.907 ( 0.209 0.000 0.000) 0.209 7.909 ( -1.086 0.000 0.000) 1.086 8.331 ( 1.979 0.000 0.000) 1.979 8.364 ( 0.513 0.000 0.000) 0.513 8.423 ( 2.828 0.000 0.000) 2.828 8.551 ( -2.882 0.000 0.000) 2.882 8.719 ( 0.964 0.000 0.000) 0.964 8.760 ( -1.428 0.000 0.000) 1.428 8.854 ( 0.409 0.000 0.000) 0.409 8.907 ( -1.949 0.000 0.000) 1.949 8.984 ( 1.739 0.000 0.000) 1.739 9.013 ( 0.270 0.000 0.000) 0.270 9.039 ( 2.644 0.000 0.000) 2.644 9.127 ( -1.502 0.000 0.000) 1.502 9.460 ( 2.972 0.000 0.000) 2.972 9.602 ( -3.171 0.000 0.000) 3.171 10.833 ( 0.246 0.000 0.000) 0.246 10.839 ( -0.054 0.000 0.000) 0.054 11.581 ( 1.692 0.000 0.000) 1.692 11.676 ( -2.436 0.000 0.000) 2.436 ======================= Grid point 2 (3/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( -21.336 0.000 0.000) 21.336 0.857 ( 21.336 0.000 0.000) 21.336 0.916 ( -15.764 0.000 0.000) 15.764 0.916 ( 15.764 0.000 0.000) 15.764 1.109 ( -5.621 0.000 0.000) 5.621 1.109 ( 5.621 0.000 0.000) 5.621 1.555 ( -1.005 0.000 0.000) 1.005 1.555 ( 1.005 0.000 0.000) 1.005 1.624 ( -2.253 0.000 0.000) 2.253 1.624 ( 2.253 0.000 0.000) 2.253 1.749 ( -9.168 0.000 0.000) 9.168 1.749 ( 9.168 0.000 0.000) 9.168 1.762 ( -38.830 0.000 0.000) 38.830 1.762 ( 38.830 0.000 0.000) 38.830 1.980 ( -3.857 0.000 0.000) 3.857 1.980 ( 3.857 0.000 0.000) 3.857 2.149 ( -5.498 0.000 0.000) 5.498 2.149 ( 5.498 0.000 0.000) 5.498 2.224 ( -0.894 0.000 0.000) 0.894 2.224 ( 0.894 0.000 0.000) 0.894 2.393 ( -0.878 0.000 0.000) 0.878 2.393 ( 0.878 0.000 0.000) 0.878 2.399 ( -3.595 0.000 0.000) 3.595 2.399 ( 3.595 0.000 0.000) 3.595 2.446 ( -5.001 0.000 0.000) 5.001 2.446 ( 5.001 0.000 0.000) 5.001 2.602 ( -2.238 0.000 0.000) 2.238 2.602 ( 2.238 0.000 0.000) 2.238 2.639 ( -7.862 0.000 0.000) 7.862 2.639 ( 7.862 0.000 0.000) 7.862 2.969 ( -9.362 0.000 0.000) 9.362 2.969 ( 9.362 0.000 0.000) 9.362 3.113 ( -2.991 0.000 0.000) 2.991 3.113 ( 2.991 0.000 0.000) 2.991 3.256 ( -1.896 0.000 0.000) 1.896 3.256 ( 1.896 0.000 0.000) 1.896 3.516 ( -3.641 0.000 0.000) 3.641 3.516 ( 3.641 0.000 0.000) 3.641 3.592 ( -5.708 0.000 0.000) 5.708 3.592 ( 5.708 0.000 0.000) 5.708 4.097 ( -1.845 0.000 0.000) 1.845 4.097 ( 1.845 0.000 0.000) 1.845 4.319 ( -11.523 0.000 0.000) 11.523 4.319 ( 11.523 0.000 0.000) 11.523 4.361 ( -3.132 0.000 0.000) 3.132 4.361 ( 3.132 0.000 0.000) 3.132 4.789 ( -3.629 0.000 0.000) 3.629 4.789 ( 3.629 0.000 0.000) 3.629 5.000 ( -7.662 0.000 0.000) 7.662 5.000 ( 7.662 0.000 0.000) 7.662 5.217 ( -2.234 0.000 0.000) 2.234 5.217 ( 2.234 0.000 0.000) 2.234 5.433 ( -0.608 0.000 0.000) 0.608 5.433 ( 0.608 0.000 0.000) 0.608 5.533 ( -2.852 0.000 0.000) 2.852 5.533 ( 2.852 0.000 0.000) 2.852 5.688 ( -3.833 0.000 0.000) 3.833 5.688 ( 3.833 0.000 0.000) 3.833 5.691 ( -0.334 0.000 0.000) 0.334 5.691 ( 0.334 0.000 0.000) 0.334 5.740 ( -2.843 0.000 0.000) 2.843 5.740 ( 2.843 0.000 0.000) 2.843 5.917 ( -0.597 0.000 0.000) 0.597 5.917 ( 0.597 0.000 0.000) 0.597 6.026 ( -0.793 0.000 0.000) 0.793 6.026 ( 0.793 0.000 0.000) 0.793 6.061 ( -0.894 0.000 0.000) 0.894 6.061 ( 0.894 0.000 0.000) 0.894 6.171 ( -0.298 0.000 0.000) 0.298 6.171 ( 0.298 0.000 0.000) 0.298 6.306 ( -1.605 0.000 0.000) 1.605 6.306 ( 1.605 0.000 0.000) 1.605 6.369 ( -1.037 0.000 0.000) 1.037 6.369 ( 1.037 0.000 0.000) 1.037 6.511 ( -1.378 0.000 0.000) 1.378 6.511 ( 1.378 0.000 0.000) 1.378 6.553 ( -5.447 0.000 0.000) 5.447 6.553 ( 5.447 0.000 0.000) 5.447 6.771 ( -2.618 0.000 0.000) 2.618 6.771 ( 2.618 0.000 0.000) 2.618 6.785 ( -6.861 0.000 0.000) 6.861 6.785 ( 6.861 0.000 0.000) 6.861 6.842 ( -2.978 0.000 0.000) 2.978 6.842 ( 2.978 0.000 0.000) 2.978 6.888 ( -0.937 0.000 0.000) 0.937 6.888 ( 0.937 0.000 0.000) 0.937 6.958 ( -5.178 0.000 0.000) 5.178 6.958 ( 5.178 0.000 0.000) 5.178 7.341 ( -1.612 0.000 0.000) 1.612 7.341 ( 1.612 0.000 0.000) 1.612 7.386 ( -0.916 0.000 0.000) 0.916 7.386 ( 0.916 0.000 0.000) 0.916 7.532 ( -0.385 0.000 0.000) 0.385 7.532 ( 0.385 0.000 0.000) 0.385 7.594 ( -0.232 0.000 0.000) 0.232 7.594 ( 0.232 0.000 0.000) 0.232 7.658 ( -0.911 0.000 0.000) 0.911 7.658 ( 0.911 0.000 0.000) 0.911 7.748 ( -4.644 0.000 0.000) 4.644 7.748 ( 4.644 0.000 0.000) 4.644 7.900 ( -0.312 0.000 0.000) 0.312 7.900 ( 0.312 0.000 0.000) 0.312 8.362 ( -1.009 0.000 0.000) 1.009 8.362 ( 1.009 0.000 0.000) 1.009 8.487 ( -3.737 0.000 0.000) 3.737 8.487 ( 3.737 0.000 0.000) 3.737 8.737 ( -1.009 0.000 0.000) 1.009 8.737 ( 1.009 0.000 0.000) 1.009 8.872 ( -1.553 0.000 0.000) 1.553 8.872 ( 1.553 0.000 0.000) 1.553 9.009 ( -0.766 0.000 0.000) 0.766 9.009 ( 0.766 0.000 0.000) 0.766 9.089 ( -2.538 0.000 0.000) 2.538 9.089 ( 2.538 0.000 0.000) 2.538 9.529 ( -4.218 0.000 0.000) 4.218 9.529 ( 4.218 0.000 0.000) 4.218 10.837 ( -0.196 0.000 0.000) 0.196 10.837 ( 0.196 0.000 0.000) 0.196 11.624 ( -2.830 0.000 0.000) 2.830 11.624 ( 2.830 0.000 0.000) 2.830 ======================= Grid point 5 (4/42) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 0.000 24.269 0.000) 24.269 0.546 ( 0.000 25.097 0.000) 25.097 0.871 ( 0.000 14.813 0.000) 14.813 0.918 ( 0.000 -8.820 0.000) 8.820 1.103 ( 0.000 7.654 0.000) 7.654 1.127 ( 0.000 1.554 0.000) 1.554 1.257 ( 0.000 -13.679 0.000) 13.679 1.665 ( 0.000 6.970 0.000) 6.970 1.749 ( 0.000 6.544 0.000) 6.544 1.790 ( 0.000 10.480 0.000) 10.480 1.837 ( 0.000 -1.076 0.000) 1.076 1.868 ( 0.000 -18.730 0.000) 18.730 1.886 ( 0.000 3.211 0.000) 3.211 1.976 ( 0.000 -12.509 0.000) 12.509 2.017 ( 0.000 -3.152 0.000) 3.152 2.023 ( 0.000 -1.386 0.000) 1.386 2.036 ( 0.000 -3.846 0.000) 3.846 2.057 ( 0.000 5.945 0.000) 5.945 2.138 ( 0.000 -11.555 0.000) 11.555 2.175 ( 0.000 1.989 0.000) 1.989 2.186 ( 0.000 1.223 0.000) 1.223 2.259 ( 0.000 -10.571 0.000) 10.571 2.346 ( 0.000 4.895 0.000) 4.895 2.386 ( 0.000 3.228 0.000) 3.228 2.433 ( 0.000 -1.114 0.000) 1.114 2.471 ( 0.000 -5.838 0.000) 5.838 2.609 ( 0.000 0.815 0.000) 0.815 2.624 ( 0.000 -0.554 0.000) 0.554 2.624 ( 0.000 9.236 0.000) 9.236 2.846 ( 0.000 -12.772 0.000) 12.772 2.867 ( 0.000 7.458 0.000) 7.458 3.027 ( 0.000 7.310 0.000) 7.310 3.083 ( 0.000 -12.718 0.000) 12.718 3.185 ( 0.000 9.165 0.000) 9.165 3.229 ( 0.000 5.482 0.000) 5.482 3.302 ( 0.000 -3.609 0.000) 3.609 3.372 ( 0.000 -8.406 0.000) 8.406 3.621 ( 0.000 -17.428 0.000) 17.428 3.659 ( 0.000 13.201 0.000) 13.201 3.879 ( 0.000 -7.391 0.000) 7.391 3.943 ( 0.000 15.165 0.000) 15.165 4.026 ( 0.000 19.733 0.000) 19.733 4.179 ( 0.000 -6.557 0.000) 6.557 4.262 ( 0.000 8.492 0.000) 8.492 4.371 ( 0.000 -11.463 0.000) 11.463 4.431 ( 0.000 -5.579 0.000) 5.579 4.709 ( 0.000 2.990 0.000) 2.990 4.795 ( 0.000 -4.388 0.000) 4.388 5.005 ( 0.000 10.910 0.000) 10.910 5.090 ( 0.000 5.156 0.000) 5.156 5.218 ( 0.000 -5.450 0.000) 5.450 5.275 ( 0.000 -9.279 0.000) 9.279 5.409 ( 0.000 -0.369 0.000) 0.369 5.423 ( 0.000 -1.656 0.000) 1.656 5.501 ( 0.000 -0.209 0.000) 0.209 5.530 ( 0.000 -3.128 0.000) 3.128 5.643 ( 0.000 0.691 0.000) 0.691 5.674 ( 0.000 -0.957 0.000) 0.957 5.727 ( 0.000 2.248 0.000) 2.248 5.734 ( 0.000 1.390 0.000) 1.390 5.770 ( 0.000 2.644 0.000) 2.644 5.811 ( 0.000 -1.209 0.000) 1.209 5.887 ( 0.000 1.648 0.000) 1.648 5.904 ( 0.000 0.314 0.000) 0.314 5.946 ( 0.000 6.372 0.000) 6.372 6.028 ( 0.000 1.542 0.000) 1.542 6.073 ( 0.000 -5.237 0.000) 5.237 6.081 ( 0.000 0.161 0.000) 0.161 6.149 ( 0.000 -2.978 0.000) 2.978 6.191 ( 0.000 -3.471 0.000) 3.471 6.268 ( 0.000 -0.327 0.000) 0.327 6.302 ( 0.000 1.802 0.000) 1.802 6.312 ( 0.000 0.486 0.000) 0.486 6.313 ( 0.000 -3.467 0.000) 3.467 6.460 ( 0.000 4.980 0.000) 4.980 6.564 ( 0.000 6.844 0.000) 6.844 6.590 ( 0.000 -6.993 0.000) 6.993 6.645 ( 0.000 -1.341 0.000) 1.341 6.677 ( 0.000 4.746 0.000) 4.746 6.761 ( 0.000 -3.429 0.000) 3.429 6.801 ( 0.000 7.285 0.000) 7.285 6.808 ( 0.000 0.598 0.000) 0.598 6.814 ( 0.000 2.028 0.000) 2.028 6.840 ( 0.000 -1.543 0.000) 1.543 6.859 ( 0.000 -1.314 0.000) 1.314 6.933 ( 0.000 -1.789 0.000) 1.789 7.034 ( 0.000 3.748 0.000) 3.748 7.073 ( 0.000 -7.801 0.000) 7.801 7.119 ( 0.000 5.393 0.000) 5.393 7.314 ( 0.000 1.243 0.000) 1.243 7.334 ( 0.000 -6.372 0.000) 6.372 7.352 ( 0.000 -2.177 0.000) 2.177 7.557 ( 0.000 -1.075 0.000) 1.075 7.597 ( 0.000 0.777 0.000) 0.777 7.608 ( 0.000 0.088 0.000) 0.088 7.613 ( 0.000 -3.930 0.000) 3.930 7.641 ( 0.000 0.892 0.000) 0.892 7.666 ( 0.000 -1.168 0.000) 1.168 7.680 ( 0.000 5.750 0.000) 5.750 7.731 ( 0.000 0.459 0.000) 0.459 7.972 ( 0.000 6.014 0.000) 6.014 8.044 ( 0.000 -0.843 0.000) 0.843 8.208 ( 0.000 -2.194 0.000) 2.194 8.248 ( 0.000 -6.409 0.000) 6.409 8.408 ( 0.000 0.241 0.000) 0.241 8.413 ( 0.000 0.072 0.000) 0.072 8.604 ( 0.000 2.225 0.000) 2.225 8.674 ( 0.000 -5.012 0.000) 5.012 8.890 ( 0.000 2.293 0.000) 2.293 8.922 ( 0.000 -1.324 0.000) 1.324 8.989 ( 0.000 0.448 0.000) 0.448 9.006 ( 0.000 -0.697 0.000) 0.697 9.170 ( 0.000 10.323 0.000) 10.323 9.350 ( 0.000 -6.920 0.000) 6.920 9.591 ( 0.000 2.020 0.000) 2.020 9.623 ( 0.000 -1.062 0.000) 1.062 10.833 ( 0.000 0.245 0.000) 0.245 10.838 ( 0.000 -0.192 0.000) 0.192 11.643 ( 0.000 0.317 0.000) 0.317 11.648 ( 0.000 -0.153 0.000) 0.153 ======================= Grid point 6 (5/42) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 17.356 16.835 0.000) 24.180 0.716 ( 15.249 16.639 0.000) 22.569 0.956 ( 3.060 -4.852 0.000) 5.737 1.028 ( 12.001 -12.160 0.000) 17.085 1.121 ( -0.424 2.464 0.000) 2.500 1.275 ( 0.130 -12.192 0.000) 12.193 1.336 ( 25.239 24.922 0.000) 35.470 1.419 ( -17.657 11.827 0.000) 21.252 1.577 ( -10.280 5.231 0.000) 11.534 1.665 ( -16.983 -7.433 0.000) 18.538 1.751 ( -10.043 -10.090 0.000) 14.236 1.819 ( -0.082 12.769 0.000) 12.769 1.949 ( -2.946 1.870 0.000) 3.489 2.032 ( 4.002 6.128 0.000) 7.319 2.038 ( 8.293 -10.394 0.000) 13.297 2.063 ( 9.256 -14.782 0.000) 17.441 2.109 ( 1.714 -0.289 0.000) 1.738 2.120 ( 3.343 1.468 0.000) 3.651 2.188 ( 1.767 1.061 0.000) 2.061 2.208 ( 1.875 -0.074 0.000) 1.876 2.253 ( 3.480 -6.037 0.000) 6.968 2.347 ( 5.967 -14.018 0.000) 15.235 2.364 ( 2.154 4.335 0.000) 4.841 2.393 ( 0.578 1.369 0.000) 1.486 2.434 ( 0.296 -0.233 0.000) 0.377 2.487 ( 1.298 -4.639 0.000) 4.817 2.579 ( -2.384 1.450 0.000) 2.791 2.613 ( -1.449 -1.550 0.000) 2.122 2.619 ( -2.050 7.150 0.000) 7.439 2.660 ( -19.219 7.390 0.000) 20.591 2.771 ( -7.488 -0.743 0.000) 7.524 2.919 ( -1.337 -5.940 0.000) 6.089 3.004 ( -6.833 -10.231 0.000) 12.303 3.082 ( -3.572 -12.066 0.000) 12.583 3.232 ( -2.341 11.630 0.000) 11.863 3.413 ( -4.866 -2.230 0.000) 5.353 3.449 ( 3.061 1.913 0.000) 3.610 3.525 ( 6.943 -5.781 0.000) 9.034 3.699 ( -0.580 7.746 0.000) 7.767 3.812 ( -1.647 0.107 0.000) 1.650 4.022 ( 3.175 9.432 0.000) 9.952 4.147 ( 9.730 4.936 0.000) 10.911 4.231 ( -1.716 7.067 0.000) 7.273 4.270 ( 5.938 -1.374 0.000) 6.095 4.379 ( -0.893 -5.044 0.000) 5.123 4.413 ( 0.505 -5.850 0.000) 5.872 4.743 ( 3.139 2.480 0.000) 4.000 4.805 ( 0.503 -2.800 0.000) 2.845 4.982 ( -1.209 8.584 0.000) 8.669 5.090 ( -1.992 0.186 0.000) 2.000 5.191 ( -1.160 -2.016 0.000) 2.326 5.233 ( -2.356 -3.904 0.000) 4.560 5.411 ( 0.164 -0.534 0.000) 0.558 5.420 ( -0.254 -1.435 0.000) 1.458 5.530 ( 0.995 -0.091 0.000) 1.000 5.555 ( 3.723 -3.456 0.000) 5.079 5.633 ( -1.742 4.033 0.000) 4.393 5.674 ( 1.203 -1.231 0.000) 1.721 5.719 ( -3.949 1.023 0.000) 4.079 5.721 ( -0.480 1.863 0.000) 1.924 5.725 ( -0.716 1.328 0.000) 1.508 5.774 ( -3.481 -3.122 0.000) 4.676 5.910 ( 2.182 1.941 0.000) 2.920 5.927 ( 2.081 1.007 0.000) 2.312 6.001 ( 3.357 1.284 0.000) 3.594 6.018 ( -0.972 0.751 0.000) 1.229 6.060 ( -2.173 -0.545 0.000) 2.240 6.073 ( -0.341 -3.961 0.000) 3.976 6.149 ( 0.176 -1.677 0.000) 1.686 6.179 ( -1.018 -2.055 0.000) 2.293 6.281 ( 1.108 -1.938 0.000) 2.233 6.311 ( -0.311 -3.557 0.000) 3.570 6.321 ( -0.082 1.605 0.000) 1.607 6.328 ( 0.746 1.648 0.000) 1.809 6.425 ( 0.315 1.443 0.000) 1.477 6.518 ( -5.134 -5.405 0.000) 7.455 6.580 ( 1.712 6.107 0.000) 6.342 6.647 ( -0.192 -0.433 0.000) 0.473 6.714 ( 3.937 3.806 0.000) 5.476 6.761 ( -1.859 1.673 0.000) 2.501 6.800 ( 1.472 -4.515 0.000) 4.749 6.801 ( -2.444 -1.920 0.000) 3.108 6.832 ( 2.349 4.757 0.000) 5.306 6.862 ( 2.036 0.708 0.000) 2.156 6.881 ( 1.013 -0.896 0.000) 1.352 6.908 ( -2.047 -1.531 0.000) 2.556 7.020 ( 0.014 5.646 0.000) 5.646 7.094 ( 0.866 5.378 0.000) 5.447 7.194 ( 4.965 -5.248 0.000) 7.224 7.319 ( 0.527 0.729 0.000) 0.899 7.337 ( 0.527 -8.094 0.000) 8.111 7.346 ( -0.605 -1.684 0.000) 1.790 7.516 ( -1.955 3.369 0.000) 3.895 7.593 ( -3.483 -2.238 0.000) 4.140 7.599 ( 0.234 0.769 0.000) 0.804 7.608 ( -0.075 0.331 0.000) 0.340 7.643 ( 0.307 0.424 0.000) 0.523 7.662 ( -0.439 -0.993 0.000) 1.086 7.689 ( -1.419 0.584 0.000) 1.535 7.733 ( 0.936 -3.849 0.000) 3.961 7.966 ( 1.682 8.864 0.000) 9.022 8.080 ( -0.333 5.958 0.000) 5.967 8.180 ( 0.898 -8.485 0.000) 8.533 8.264 ( -0.497 -8.826 0.000) 8.840 8.444 ( 3.339 1.098 0.000) 3.515 8.477 ( 4.438 -3.136 0.000) 5.434 8.599 ( -0.098 1.447 0.000) 1.450 8.662 ( -1.357 -4.869 0.000) 5.055 8.897 ( 0.882 2.817 0.000) 2.952 8.933 ( 0.304 -0.401 0.000) 0.503 8.987 ( 0.283 0.299 0.000) 0.411 9.008 ( -0.005 -1.097 0.000) 1.097 9.193 ( 2.462 10.238 0.000) 10.530 9.352 ( -1.571 -2.871 0.000) 3.272 9.473 ( -5.867 6.919 0.000) 9.071 9.575 ( -4.530 -2.811 0.000) 5.331 10.832 ( 0.025 0.107 0.000) 0.110 10.837 ( -0.101 -0.244 0.000) 0.264 11.617 ( -0.430 2.143 0.000) 2.186 11.654 ( -1.004 -1.570 0.000) 1.864 ======================= Grid point 7 (6/42) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -6.034 2.431 0.000) 6.505 0.963 ( 6.034 2.431 0.000) 6.505 1.044 ( -19.161 13.755 0.000) 23.587 1.044 ( 19.161 13.755 0.000) 23.587 1.161 ( -7.829 4.819 0.000) 9.193 1.161 ( 7.829 4.819 0.000) 9.193 1.319 ( -16.675 -12.564 0.000) 20.878 1.319 ( 16.675 -12.564 0.000) 20.878 1.565 ( -7.980 -10.467 0.000) 13.162 1.565 ( 7.980 -10.467 0.000) 13.162 1.856 ( -3.645 11.278 0.000) 11.852 1.856 ( 3.645 11.278 0.000) 11.852 1.931 ( -30.435 15.179 0.000) 34.010 1.931 ( 30.435 15.179 0.000) 34.010 2.093 ( -2.417 4.968 0.000) 5.525 2.093 ( 2.417 4.968 0.000) 5.525 2.139 ( -2.109 -3.694 0.000) 4.253 2.139 ( 2.109 -3.694 0.000) 4.253 2.220 ( -0.814 -0.353 0.000) 0.888 2.220 ( 0.814 -0.353 0.000) 0.888 2.278 ( -4.313 -8.785 0.000) 9.786 2.278 ( 4.313 -8.785 0.000) 9.786 2.398 ( -0.406 -0.170 0.000) 0.440 2.398 ( 0.406 -0.170 0.000) 0.440 2.467 ( -3.347 1.871 0.000) 3.835 2.467 ( 3.347 1.871 0.000) 3.835 2.575 ( -2.107 -2.051 0.000) 2.940 2.575 ( 2.107 -2.051 0.000) 2.940 2.622 ( -7.941 -9.762 0.000) 12.583 2.622 ( 7.941 -9.762 0.000) 12.583 2.708 ( -10.090 -7.373 0.000) 12.497 2.708 ( 10.090 -7.373 0.000) 12.497 3.056 ( -1.669 -1.037 0.000) 1.965 3.056 ( 1.669 -1.037 0.000) 1.965 3.227 ( -6.150 -2.466 0.000) 6.626 3.227 ( 6.150 -2.466 0.000) 6.626 3.566 ( -2.638 -0.600 0.000) 2.706 3.566 ( 2.638 -0.600 0.000) 2.706 3.743 ( -4.638 10.191 0.000) 11.197 3.743 ( 4.638 10.191 0.000) 11.197 4.120 ( -5.840 0.745 0.000) 5.888 4.120 ( 5.840 0.745 0.000) 5.888 4.307 ( -3.976 -2.120 0.000) 4.505 4.307 ( 3.976 -2.120 0.000) 4.505 4.399 ( -4.847 3.829 0.000) 6.176 4.399 ( 4.847 3.829 0.000) 6.176 4.794 ( -1.856 0.298 0.000) 1.880 4.794 ( 1.856 0.298 0.000) 1.880 5.012 ( -4.481 0.646 0.000) 4.528 5.012 ( 4.481 0.646 0.000) 4.528 5.200 ( -1.363 -1.497 0.000) 2.025 5.200 ( 1.363 -1.497 0.000) 2.025 5.415 ( -0.290 -0.958 0.000) 1.000 5.415 ( 0.290 -0.958 0.000) 1.000 5.569 ( -2.659 1.835 0.000) 3.230 5.569 ( 2.659 1.835 0.000) 3.230 5.646 ( -3.772 -1.724 0.000) 4.148 5.646 ( 3.772 -1.724 0.000) 4.148 5.711 ( -2.760 -1.525 0.000) 3.153 5.711 ( 2.760 -1.525 0.000) 3.153 5.717 ( -0.122 1.418 0.000) 1.423 5.717 ( 0.122 1.418 0.000) 1.423 5.948 ( -0.979 2.618 0.000) 2.795 5.948 ( 0.979 2.618 0.000) 2.795 6.016 ( -1.709 -1.151 0.000) 2.061 6.016 ( 1.709 -1.151 0.000) 2.061 6.051 ( -2.024 -0.976 0.000) 2.247 6.051 ( 2.024 -0.976 0.000) 2.247 6.160 ( -0.958 -1.006 0.000) 1.389 6.160 ( 0.958 -1.006 0.000) 1.389 6.300 ( -0.844 -3.271 0.000) 3.378 6.300 ( 0.844 -3.271 0.000) 3.378 6.319 ( -0.913 1.183 0.000) 1.494 6.319 ( 0.913 1.183 0.000) 1.494 6.458 ( -2.061 -2.897 0.000) 3.555 6.458 ( 2.061 -2.897 0.000) 3.555 6.621 ( -2.332 3.527 0.000) 4.228 6.621 ( 2.332 3.527 0.000) 4.228 6.760 ( -1.612 -0.823 0.000) 1.810 6.760 ( 1.612 -0.823 0.000) 1.810 6.787 ( -3.110 0.393 0.000) 3.135 6.787 ( 3.110 0.393 0.000) 3.135 6.869 ( -2.259 -0.299 0.000) 2.279 6.869 ( 2.259 -0.299 0.000) 2.279 6.886 ( -0.486 -0.120 0.000) 0.500 6.886 ( 0.486 -0.120 0.000) 0.500 7.061 ( -3.660 10.366 0.000) 10.994 7.061 ( 3.660 10.366 0.000) 10.994 7.297 ( -5.167 -10.071 0.000) 11.319 7.297 ( 5.167 -10.071 0.000) 11.319 7.332 ( -0.802 -0.490 0.000) 0.940 7.332 ( 0.802 -0.490 0.000) 0.940 7.517 ( -2.594 0.780 0.000) 2.709 7.517 ( 2.594 0.780 0.000) 2.709 7.604 ( -0.255 0.676 0.000) 0.723 7.604 ( 0.255 0.676 0.000) 0.723 7.652 ( -0.572 -0.439 0.000) 0.721 7.652 ( 0.572 -0.439 0.000) 0.721 7.709 ( -2.535 -1.407 0.000) 2.900 7.709 ( 2.535 -1.407 0.000) 2.900 8.027 ( -3.929 9.148 0.000) 9.956 8.027 ( 3.929 9.148 0.000) 9.956 8.229 ( -2.873 -10.272 0.000) 10.666 8.229 ( 2.873 -10.272 0.000) 10.666 8.500 ( -1.935 0.519 0.000) 2.004 8.500 ( 1.935 0.519 0.000) 2.004 8.624 ( -2.489 -3.751 0.000) 4.502 8.624 ( 2.489 -3.751 0.000) 4.502 8.920 ( -1.333 2.445 0.000) 2.785 8.920 ( 1.333 2.445 0.000) 2.785 9.001 ( -0.787 -1.138 0.000) 1.384 9.001 ( 0.787 -1.138 0.000) 1.384 9.263 ( -5.152 9.457 0.000) 10.769 9.263 ( 5.152 9.457 0.000) 10.769 9.486 ( -4.251 -3.653 0.000) 5.605 9.486 ( 4.251 -3.653 0.000) 5.605 10.834 ( -0.147 -0.166 0.000) 0.221 10.834 ( 0.147 -0.166 0.000) 0.221 11.628 ( -1.296 0.222 0.000) 1.315 11.628 ( 1.296 0.222 0.000) 1.315 ======================= Grid point 15 (7/42) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 0.000 0.000 26.352) 26.352 0.532 ( 0.000 0.000 26.751) 26.751 0.972 ( 0.000 0.000 48.203) 48.203 1.188 ( 0.000 0.000 16.638) 16.638 1.409 ( 0.000 0.000 8.237) 8.237 1.489 ( 0.000 0.000 3.182) 3.182 1.522 ( 0.000 0.000 5.241) 5.241 1.559 ( 0.000 0.000 10.537) 10.537 1.708 ( 0.000 0.000 10.727) 10.727 1.721 ( 0.000 0.000 10.251) 10.251 1.867 ( 0.000 0.000 2.634) 2.634 1.900 ( 0.000 0.000 4.454) 4.454 1.963 ( 0.000 0.000 2.133) 2.133 2.008 ( 0.000 0.000 3.929) 3.929 2.017 ( 0.000 0.000 3.350) 3.350 2.143 ( 0.000 0.000 8.417) 8.417 2.214 ( 0.000 0.000 8.019) 8.019 2.217 ( 0.000 0.000 4.235) 4.235 2.247 ( 0.000 0.000 9.186) 9.186 2.339 ( 0.000 0.000 1.679) 1.679 2.351 ( 0.000 0.000 5.626) 5.626 2.382 ( 0.000 0.000 7.030) 7.030 2.438 ( 0.000 0.000 -1.217) 1.217 2.449 ( 0.000 0.000 14.178) 14.178 2.540 ( 0.000 0.000 9.140) 9.140 2.650 ( 0.000 0.000 8.329) 8.329 2.688 ( 0.000 0.000 9.764) 9.764 2.691 ( 0.000 0.000 6.138) 6.138 2.694 ( 0.000 0.000 9.171) 9.171 2.778 ( 0.000 0.000 -1.006) 1.006 2.886 ( 0.000 0.000 8.408) 8.408 3.040 ( 0.000 0.000 9.118) 9.118 3.116 ( 0.000 0.000 3.645) 3.645 3.146 ( 0.000 0.000 -0.841) 0.841 3.305 ( 0.000 0.000 4.098) 4.098 3.476 ( 0.000 0.000 -2.616) 2.616 3.515 ( 0.000 0.000 2.730) 2.730 3.562 ( 0.000 0.000 -0.576) 0.576 3.612 ( 0.000 0.000 -0.991) 0.991 3.719 ( 0.000 0.000 -0.377) 0.377 3.835 ( 0.000 0.000 -3.043) 3.043 3.929 ( 0.000 0.000 -3.480) 3.480 3.973 ( 0.000 0.000 -6.239) 6.239 4.210 ( 0.000 0.000 -5.535) 5.535 4.411 ( 0.000 0.000 -7.359) 7.359 4.430 ( 0.000 0.000 -4.383) 4.383 4.739 ( 0.000 0.000 3.851) 3.851 4.798 ( 0.000 0.000 -2.498) 2.498 4.849 ( 0.000 0.000 0.863) 0.863 4.971 ( 0.000 0.000 -5.162) 5.162 5.098 ( 0.000 0.000 -3.959) 3.959 5.225 ( 0.000 0.000 -4.042) 4.042 5.445 ( 0.000 0.000 0.810) 0.810 5.474 ( 0.000 0.000 -4.637) 4.637 5.502 ( 0.000 0.000 -1.682) 1.682 5.563 ( 0.000 0.000 4.623) 4.623 5.629 ( 0.000 0.000 -3.323) 3.323 5.649 ( 0.000 0.000 2.235) 2.235 5.745 ( 0.000 0.000 2.487) 2.487 5.751 ( 0.000 0.000 5.709) 5.709 5.786 ( 0.000 0.000 4.946) 4.946 5.816 ( 0.000 0.000 -0.065) 0.065 5.827 ( 0.000 0.000 0.197) 0.197 5.922 ( 0.000 0.000 -6.354) 6.354 6.002 ( 0.000 0.000 10.728) 10.728 6.129 ( 0.000 0.000 -1.175) 1.175 6.162 ( 0.000 0.000 7.928) 7.928 6.186 ( 0.000 0.000 5.157) 5.157 6.225 ( 0.000 0.000 -1.656) 1.656 6.274 ( 0.000 0.000 4.625) 4.625 6.275 ( 0.000 0.000 -2.246) 2.246 6.319 ( 0.000 0.000 4.916) 4.916 6.322 ( 0.000 0.000 3.622) 3.622 6.450 ( 0.000 0.000 3.240) 3.240 6.457 ( 0.000 0.000 4.592) 4.592 6.497 ( 0.000 0.000 5.590) 5.590 6.523 ( 0.000 0.000 -5.285) 5.285 6.636 ( 0.000 0.000 -2.388) 2.388 6.703 ( 0.000 0.000 -0.275) 0.275 6.782 ( 0.000 0.000 -0.440) 0.440 6.783 ( 0.000 0.000 -0.093) 0.093 6.789 ( 0.000 0.000 -0.563) 0.563 6.890 ( 0.000 0.000 -5.513) 5.513 6.924 ( 0.000 0.000 3.948) 3.948 6.938 ( 0.000 0.000 5.888) 5.888 6.998 ( 0.000 0.000 10.161) 10.161 7.010 ( 0.000 0.000 12.314) 12.314 7.054 ( 0.000 0.000 -2.533) 2.533 7.152 ( 0.000 0.000 0.836) 0.836 7.285 ( 0.000 0.000 -0.399) 0.399 7.428 ( 0.000 0.000 5.250) 5.250 7.508 ( 0.000 0.000 -1.053) 1.053 7.607 ( 0.000 0.000 0.501) 0.501 7.621 ( 0.000 0.000 14.204) 14.204 7.643 ( 0.000 0.000 1.075) 1.075 7.666 ( 0.000 0.000 6.605) 6.605 7.703 ( 0.000 0.000 5.809) 5.809 7.742 ( 0.000 0.000 6.000) 6.000 7.813 ( 0.000 0.000 1.250) 1.250 7.825 ( 0.000 0.000 -0.970) 0.970 7.937 ( 0.000 0.000 1.424) 1.424 8.025 ( 0.000 0.000 -1.567) 1.567 8.352 ( 0.000 0.000 -0.272) 0.272 8.371 ( 0.000 0.000 -1.995) 1.995 8.406 ( 0.000 0.000 1.482) 1.482 8.545 ( 0.000 0.000 -3.534) 3.534 8.728 ( 0.000 0.000 -4.901) 4.901 8.793 ( 0.000 0.000 -4.705) 4.705 8.891 ( 0.000 0.000 -3.738) 3.738 8.922 ( 0.000 0.000 -4.023) 4.023 8.935 ( 0.000 0.000 -6.164) 6.164 8.955 ( 0.000 0.000 -4.816) 4.816 8.965 ( 0.000 0.000 -4.217) 4.217 9.044 ( 0.000 0.000 -1.506) 1.506 9.421 ( 0.000 0.000 -0.815) 0.815 9.578 ( 0.000 0.000 -4.954) 4.954 10.817 ( 0.000 0.000 -1.260) 1.260 10.827 ( 0.000 0.000 -1.266) 1.266 11.556 ( 0.000 0.000 -0.783) 0.783 11.618 ( 0.000 0.000 -1.971) 1.971 ======================= Grid point 16 (8/42) ======================= q-point: ( 0.25 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 14.139 0.000 19.638) 24.198 0.725 ( 17.797 0.000 18.945) 25.993 1.188 ( -0.543 0.000 15.999) 16.008 1.243 ( 6.327 0.000 20.192) 21.160 1.332 ( -1.435 0.000 17.050) 17.110 1.373 ( 3.986 0.000 19.131) 19.542 1.524 ( -13.082 0.000 10.596) 16.835 1.534 ( -0.641 0.000 6.173) 6.206 1.569 ( 2.702 0.000 8.408) 8.832 1.708 ( 3.587 0.000 7.544) 8.353 1.840 ( -9.744 0.000 4.281) 10.643 1.849 ( -11.177 0.000 2.994) 11.571 1.961 ( 3.934 0.000 5.083) 6.427 2.014 ( -6.278 0.000 8.120) 10.264 2.015 ( 9.162 0.000 2.629) 9.532 2.146 ( -3.214 0.000 7.814) 8.450 2.151 ( 0.739 0.000 4.251) 4.314 2.283 ( 2.949 0.000 5.134) 5.921 2.289 ( 4.944 0.000 7.745) 9.188 2.361 ( 0.550 0.000 2.149) 2.219 2.404 ( 2.066 0.000 7.108) 7.402 2.427 ( -0.468 0.000 8.906) 8.918 2.460 ( 6.056 0.000 4.013) 7.265 2.498 ( 3.171 0.000 7.726) 8.352 2.547 ( 2.030 0.000 7.975) 8.230 2.621 ( -10.692 0.000 10.576) 15.039 2.637 ( -3.784 0.000 8.264) 9.089 2.682 ( -13.371 0.000 11.086) 17.370 2.706 ( -0.424 0.000 7.446) 7.459 2.742 ( -1.076 0.000 2.693) 2.900 2.832 ( 5.292 0.000 2.621) 5.905 2.976 ( 8.280 0.000 5.962) 10.203 3.108 ( -3.883 0.000 -1.575) 4.190 3.124 ( 0.371 0.000 4.644) 4.659 3.361 ( -6.863 0.000 1.516) 7.028 3.410 ( -8.795 0.000 -0.016) 8.795 3.450 ( 6.548 0.000 0.111) 6.549 3.522 ( -3.559 0.000 -0.504) 3.594 3.620 ( 0.562 0.000 -1.239) 1.360 3.629 ( -7.240 0.000 -0.540) 7.261 3.978 ( 4.445 0.000 -4.222) 6.130 4.022 ( 4.089 0.000 -4.917) 6.395 4.029 ( 13.603 0.000 -3.645) 14.083 4.256 ( 3.278 0.000 -5.496) 6.400 4.371 ( -3.537 0.000 -6.513) 7.412 4.406 ( -3.582 0.000 -5.027) 6.172 4.757 ( 2.015 0.000 3.395) 3.947 4.830 ( 2.189 0.000 -0.213) 2.200 4.852 ( 1.742 0.000 -1.091) 2.056 5.000 ( 0.820 0.000 -6.730) 6.779 5.117 ( 1.752 0.000 -4.627) 4.947 5.199 ( -2.489 0.000 -4.292) 4.961 5.448 ( 0.217 0.000 0.477) 0.524 5.477 ( 0.815 0.000 -3.098) 3.203 5.480 ( -1.592 0.000 -0.049) 1.593 5.564 ( -3.343 0.000 -2.285) 4.049 5.599 ( 3.364 0.000 2.418) 4.143 5.723 ( -0.940 0.000 0.761) 1.210 5.753 ( 4.516 0.000 -2.918) 5.376 5.761 ( 0.865 0.000 5.935) 5.997 5.777 ( -1.748 0.000 5.166) 5.454 5.778 ( -0.527 0.000 5.412) 5.438 5.855 ( 0.233 0.000 -1.189) 1.211 5.904 ( -1.696 0.000 -6.344) 6.567 6.009 ( 0.463 0.000 8.996) 9.008 6.091 ( -7.207 0.000 7.969) 10.744 6.151 ( 2.143 0.000 -1.544) 2.641 6.185 ( 0.045 0.000 4.883) 4.884 6.199 ( 1.851 0.000 2.930) 3.466 6.250 ( -1.706 0.000 4.251) 4.581 6.273 ( -0.315 0.000 -0.484) 0.577 6.275 ( -1.193 0.000 4.154) 4.322 6.383 ( 2.442 0.000 3.261) 4.074 6.445 ( -1.023 0.000 5.671) 5.763 6.471 ( 0.889 0.000 -0.825) 1.213 6.481 ( 0.932 0.000 1.793) 2.020 6.535 ( -2.548 0.000 -4.320) 5.015 6.626 ( -2.610 0.000 -0.912) 2.765 6.698 ( 2.403 0.000 1.483) 2.824 6.710 ( -0.912 0.000 -2.188) 2.370 6.821 ( 0.468 0.000 2.682) 2.723 6.848 ( -1.679 0.000 -1.980) 2.596 6.878 ( 2.772 0.000 0.481) 2.814 6.916 ( -0.119 0.000 3.734) 3.736 6.952 ( 0.734 0.000 6.889) 6.928 6.998 ( -1.197 0.000 10.958) 11.023 7.016 ( 1.845 0.000 10.863) 11.018 7.115 ( 6.084 0.000 -4.189) 7.387 7.120 ( -2.945 0.000 3.605) 4.655 7.302 ( 0.729 0.000 0.190) 0.753 7.413 ( -1.230 0.000 0.722) 1.426 7.522 ( 2.459 0.000 1.869) 3.089 7.564 ( -4.892 0.000 -1.165) 5.029 7.602 ( -1.679 0.000 11.186) 11.312 7.650 ( 1.101 0.000 3.581) 3.747 7.667 ( 0.300 0.000 5.786) 5.794 7.725 ( 1.677 0.000 6.057) 6.285 7.734 ( -0.682 0.000 6.437) 6.473 7.785 ( -2.632 0.000 2.896) 3.913 7.811 ( -1.335 0.000 0.000) 1.335 7.924 ( -1.056 0.000 1.647) 1.957 7.962 ( -4.320 0.000 1.834) 4.693 8.363 ( 1.080 0.000 0.107) 1.085 8.387 ( -0.844 0.000 3.328) 3.433 8.402 ( 2.918 0.000 -1.877) 3.470 8.527 ( -2.284 0.000 -2.878) 3.674 8.715 ( -0.896 0.000 -4.385) 4.475 8.762 ( -5.382 0.000 1.286) 5.533 8.807 ( -0.457 0.000 -4.626) 4.649 8.864 ( -2.162 0.000 -4.145) 4.675 8.942 ( 1.723 0.000 -4.011) 4.366 8.971 ( 0.264 0.000 -4.282) 4.290 8.996 ( 2.503 0.000 -4.207) 4.895 9.064 ( -0.282 0.000 -5.047) 5.055 9.442 ( 2.202 0.000 -1.505) 2.667 9.553 ( -2.538 0.000 -4.377) 5.059 10.818 ( 0.185 0.000 -1.322) 1.335 10.826 ( -0.103 0.000 -1.307) 1.311 11.570 ( 1.365 0.000 -1.042) 1.717 11.628 ( -0.344 0.000 -3.121) 3.140 ======================= Grid point 17 (9/42) ======================= q-point: (-0.50 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( -17.120 0.000 11.938) 20.871 0.981 ( 17.120 0.000 11.938) 20.871 1.070 ( -15.588 0.000 13.321) 20.505 1.070 ( 15.588 0.000 13.321) 20.505 1.313 ( -2.767 0.000 16.766) 16.993 1.313 ( 2.767 0.000 16.766) 16.993 1.605 ( -1.624 0.000 5.106) 5.358 1.605 ( 1.624 0.000 5.106) 5.358 1.659 ( -3.711 0.000 3.812) 5.320 1.659 ( 3.711 0.000 3.812) 5.320 1.853 ( -9.835 0.000 9.860) 13.926 1.853 ( 9.835 0.000 9.860) 13.926 1.959 ( -25.716 0.000 16.956) 30.803 1.959 ( 25.716 0.000 16.956) 30.803 2.059 ( -0.306 0.000 7.260) 7.266 2.059 ( 0.306 0.000 7.260) 7.266 2.170 ( -5.527 0.000 3.819) 6.718 2.170 ( 5.527 0.000 3.819) 6.718 2.331 ( -2.049 0.000 3.610) 4.151 2.331 ( 2.049 0.000 3.610) 4.151 2.419 ( -0.140 0.000 10.973) 10.974 2.419 ( 0.140 0.000 10.973) 10.974 2.478 ( -3.308 0.000 6.752) 7.519 2.478 ( 3.308 0.000 6.752) 7.519 2.551 ( -2.440 0.000 8.950) 9.277 2.551 ( 2.440 0.000 8.950) 9.277 2.654 ( -4.006 0.000 3.692) 5.448 2.654 ( 4.006 0.000 3.692) 5.448 2.690 ( -0.461 0.000 6.585) 6.601 2.690 ( 0.461 0.000 6.585) 6.601 2.972 ( -7.803 0.000 -0.031) 7.803 2.972 ( 7.803 0.000 -0.031) 7.803 3.165 ( -5.066 0.000 4.798) 6.977 3.165 ( 5.066 0.000 4.798) 6.977 3.252 ( -1.542 0.000 0.518) 1.627 3.252 ( 1.542 0.000 0.518) 1.627 3.506 ( -3.983 0.000 -0.599) 4.028 3.506 ( 3.983 0.000 -0.599) 4.028 3.577 ( -5.046 0.000 -0.863) 5.120 3.577 ( 5.046 0.000 -0.863) 5.120 4.046 ( -1.692 0.000 -4.918) 5.201 4.046 ( 1.692 0.000 -4.918) 5.201 4.269 ( -10.567 0.000 -4.792) 11.603 4.269 ( 10.567 0.000 -4.792) 11.603 4.309 ( -3.186 0.000 -5.023) 5.948 4.309 ( 3.186 0.000 -5.023) 5.948 4.806 ( -2.721 0.000 2.053) 3.409 4.806 ( 2.721 0.000 2.053) 3.409 4.954 ( -5.577 0.000 -4.013) 6.871 4.954 ( 5.577 0.000 -4.013) 6.871 5.153 ( -2.107 0.000 -5.124) 5.540 5.153 ( 2.107 0.000 -5.124) 5.540 5.457 ( -0.869 0.000 0.282) 0.913 5.457 ( 0.869 0.000 0.282) 0.913 5.509 ( -2.476 0.000 -2.537) 3.545 5.509 ( 2.476 0.000 -2.537) 3.545 5.671 ( -3.885 0.000 -0.467) 3.913 5.671 ( 3.885 0.000 -0.467) 3.913 5.763 ( -0.100 0.000 6.248) 6.249 5.763 ( 0.100 0.000 6.248) 6.249 5.792 ( -1.230 0.000 5.625) 5.758 5.792 ( 1.230 0.000 5.625) 5.758 5.865 ( -2.198 0.000 -6.052) 6.438 5.865 ( 2.198 0.000 -6.052) 6.438 6.019 ( -1.181 0.000 6.082) 6.196 6.019 ( 1.181 0.000 6.082) 6.196 6.187 ( -0.651 0.000 2.355) 2.444 6.187 ( 0.651 0.000 2.355) 2.444 6.219 ( -0.983 0.000 7.342) 7.408 6.219 ( 0.983 0.000 7.342) 7.408 6.272 ( -0.236 0.000 -1.967) 1.981 6.272 ( 0.236 0.000 -1.967) 1.981 6.420 ( -1.654 0.000 4.990) 5.257 6.420 ( 1.654 0.000 4.990) 5.257 6.471 ( -0.338 0.000 -1.489) 1.527 6.471 ( 0.338 0.000 -1.489) 1.527 6.553 ( -3.852 0.000 -1.306) 4.068 6.553 ( 3.852 0.000 -1.306) 4.068 6.734 ( -0.702 0.000 -1.464) 1.624 6.734 ( 0.702 0.000 -1.464) 1.624 6.809 ( -0.843 0.000 0.601) 1.035 6.809 ( 0.843 0.000 0.601) 1.035 6.916 ( -0.730 0.000 3.945) 4.012 6.916 ( 0.730 0.000 3.945) 4.012 6.972 ( -1.452 0.000 8.998) 9.115 6.972 ( 1.452 0.000 8.998) 9.115 7.062 ( -2.957 0.000 9.449) 9.901 7.062 ( 2.957 0.000 9.449) 9.901 7.244 ( -6.598 0.000 -3.036) 7.263 7.244 ( 6.598 0.000 -3.036) 7.263 7.456 ( -5.564 0.000 -1.605) 5.791 7.456 ( 5.564 0.000 -1.605) 5.791 7.567 ( -2.063 0.000 6.344) 6.671 7.567 ( 2.063 0.000 6.344) 6.671 7.671 ( -0.567 0.000 3.307) 3.355 7.671 ( 0.567 0.000 3.307) 3.355 7.727 ( -0.538 0.000 8.246) 8.263 7.727 ( 0.538 0.000 8.246) 8.263 7.779 ( -1.914 0.000 2.223) 2.933 7.779 ( 1.914 0.000 2.223) 2.933 7.916 ( -0.648 0.000 1.654) 1.776 7.916 ( 0.648 0.000 1.654) 1.776 8.379 ( -0.468 0.000 1.643) 1.708 8.379 ( 0.468 0.000 1.643) 1.708 8.467 ( -3.745 0.000 -1.964) 4.229 8.467 ( 3.745 0.000 -1.964) 4.229 8.711 ( -0.734 0.000 -2.583) 2.685 8.711 ( 0.734 0.000 -2.583) 2.685 8.826 ( -1.759 0.000 -4.491) 4.823 8.826 ( 1.759 0.000 -4.491) 4.823 8.967 ( -0.792 0.000 -4.165) 4.240 8.967 ( 0.792 0.000 -4.165) 4.240 9.040 ( -2.013 0.000 -4.591) 5.013 9.040 ( 2.013 0.000 -4.591) 5.013 9.495 ( -3.294 0.000 -2.988) 4.448 9.495 ( 3.294 0.000 -2.988) 4.448 10.823 ( -0.229 0.000 -1.368) 1.388 10.823 ( 0.229 0.000 -1.368) 1.388 11.602 ( -1.956 0.000 -1.893) 2.722 11.602 ( 1.956 0.000 -1.893) 2.722 ======================= Grid point 20 (10/42) ======================= q-point: ( 0.00 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 0.000 17.517 15.811) 23.597 0.717 ( 0.000 15.570 18.871) 24.465 1.094 ( 0.000 -13.451 12.630) 18.451 1.100 ( 0.000 -16.985 14.047) 22.041 1.339 ( 0.000 -0.700 17.192) 17.206 1.347 ( 0.000 -6.473 10.296) 12.162 1.414 ( 0.000 24.879 27.932) 37.405 1.719 ( 0.000 9.922 6.543) 11.885 1.830 ( 0.000 7.664 4.621) 8.949 1.893 ( 0.000 1.865 1.654) 2.493 1.919 ( 0.000 4.165 7.469) 8.552 1.944 ( 0.000 1.106 6.372) 6.468 1.952 ( 0.000 2.956 9.139) 9.605 1.995 ( 0.000 -18.079 8.599) 20.020 2.056 ( 0.000 -3.347 5.156) 6.147 2.064 ( 0.000 5.520 1.726) 5.783 2.089 ( 0.000 -3.577 5.008) 6.155 2.129 ( 0.000 -2.501 8.631) 8.986 2.189 ( 0.000 -9.789 6.871) 11.960 2.281 ( 0.000 -11.318 3.480) 11.841 2.340 ( 0.000 2.237 13.576) 13.759 2.359 ( 0.000 -3.378 13.943) 14.346 2.441 ( 0.000 2.768 7.948) 8.416 2.477 ( 0.000 2.997 10.711) 11.122 2.507 ( 0.000 -1.337 3.872) 4.097 2.531 ( 0.000 0.219 7.571) 7.574 2.617 ( 0.000 1.129 4.917) 5.045 2.684 ( 0.000 -2.238 5.874) 6.286 2.734 ( 0.000 3.374 8.172) 8.841 2.841 ( 0.000 6.537 -2.143) 6.879 2.877 ( 0.000 -11.376 3.352) 11.860 3.049 ( 0.000 -13.240 -3.476) 13.689 3.104 ( 0.000 6.310 7.884) 10.098 3.231 ( 0.000 15.179 3.830) 15.655 3.260 ( 0.000 3.229 3.293) 4.612 3.325 ( 0.000 -7.224 3.414) 7.990 3.410 ( 0.000 -7.697 3.867) 8.614 3.600 ( 0.000 -16.266 -1.764) 16.362 3.648 ( 0.000 11.627 -0.837) 11.657 3.841 ( 0.000 -6.567 -3.551) 7.465 3.908 ( 0.000 14.784 -3.347) 15.158 3.990 ( 0.000 18.010 -3.225) 18.297 4.127 ( 0.000 -5.225 -5.024) 7.249 4.189 ( 0.000 6.991 -6.781) 9.740 4.317 ( 0.000 -9.962 -4.700) 11.015 4.358 ( 0.000 -5.250 -7.096) 8.827 4.735 ( 0.000 2.557 2.630) 3.668 4.808 ( 0.000 -3.618 1.586) 3.951 4.977 ( 0.000 10.739 -2.505) 11.027 5.000 ( 0.000 2.972 -6.414) 7.069 5.086 ( 0.000 -2.883 -8.519) 8.994 5.172 ( 0.000 -5.976 -3.932) 7.154 5.444 ( 0.000 -0.734 -2.170) 2.291 5.447 ( 0.000 -0.482 0.278) 0.557 5.532 ( 0.000 0.306 0.388) 0.494 5.568 ( 0.000 0.561 -4.771) 4.803 5.615 ( 0.000 0.286 5.794) 5.801 5.639 ( 0.000 0.162 3.530) 3.534 5.746 ( 0.000 0.340 1.381) 1.422 5.777 ( 0.000 -2.694 0.707) 2.785 5.790 ( 0.000 2.715 1.817) 3.268 5.821 ( 0.000 0.827 4.674) 4.746 5.897 ( 0.000 4.494 -0.316) 4.505 5.925 ( 0.000 0.808 -5.594) 5.652 6.036 ( 0.000 3.304 10.860) 11.351 6.109 ( 0.000 -2.639 4.970) 5.627 6.147 ( 0.000 -1.032 2.724) 2.913 6.176 ( 0.000 -3.529 2.092) 4.103 6.227 ( 0.000 0.561 4.010) 4.049 6.227 ( 0.000 0.110 5.750) 5.751 6.270 ( 0.000 -0.844 5.037) 5.107 6.290 ( 0.000 -1.095 4.623) 4.750 6.317 ( 0.000 1.162 -1.022) 1.548 6.369 ( 0.000 -4.725 6.309) 7.882 6.466 ( 0.000 -0.761 0.799) 1.103 6.485 ( 0.000 -0.174 -3.256) 3.260 6.618 ( 0.000 5.037 -4.376) 6.672 6.635 ( 0.000 -0.201 -1.765) 1.776 6.650 ( 0.000 -0.906 3.370) 3.489 6.736 ( 0.000 -4.323 -1.231) 4.495 6.782 ( 0.000 0.133 -0.727) 0.739 6.810 ( 0.000 0.083 -0.740) 0.745 6.852 ( 0.000 -1.052 -0.447) 1.143 6.885 ( 0.000 -2.337 3.887) 4.535 6.974 ( 0.000 3.204 8.959) 9.514 7.010 ( 0.000 0.557 9.111) 9.128 7.050 ( 0.000 -0.253 2.365) 2.379 7.097 ( 0.000 -3.850 3.038) 4.904 7.160 ( 0.000 12.023 6.293) 13.571 7.344 ( 0.000 0.032 1.904) 1.904 7.409 ( 0.000 -0.759 4.786) 4.845 7.418 ( 0.000 -3.498 4.150) 5.427 7.560 ( 0.000 -4.600 0.240) 4.606 7.599 ( 0.000 -3.547 -0.547) 3.589 7.632 ( 0.000 -0.149 4.723) 4.725 7.636 ( 0.000 -1.459 4.573) 4.801 7.711 ( 0.000 -1.654 4.475) 4.771 7.721 ( 0.000 -1.164 5.891) 6.005 7.824 ( 0.000 8.325 9.754) 12.823 7.923 ( 0.000 -0.662 7.984) 8.011 7.961 ( 0.000 5.881 -0.914) 5.952 8.033 ( 0.000 -0.453 -1.080) 1.172 8.265 ( 0.000 -5.273 2.260) 5.737 8.319 ( 0.000 -11.585 8.455) 14.342 8.397 ( 0.000 -3.096 0.286) 3.109 8.401 ( 0.000 -0.735 -0.721) 1.029 8.565 ( 0.000 1.931 -3.772) 4.238 8.628 ( 0.000 -4.650 -4.496) 6.469 8.843 ( 0.000 2.257 -4.556) 5.084 8.882 ( 0.000 -1.872 -3.872) 4.301 8.934 ( 0.000 1.456 -5.345) 5.540 8.967 ( 0.000 -1.145 -3.942) 4.105 9.128 ( 0.000 10.337 -4.278) 11.187 9.298 ( 0.000 -4.509 -6.522) 7.929 9.458 ( 0.000 6.848 -7.455) 10.123 9.552 ( 0.000 -2.670 -5.985) 6.554 10.820 ( 0.000 0.225 -1.290) 1.309 10.824 ( 0.000 -0.206 -1.292) 1.308 11.601 ( 0.000 1.830 -2.997) 3.511 11.617 ( 0.000 -0.177 -2.266) 2.273 ======================= Grid point 21 (11/42) ======================= q-point: ( 0.25 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 13.483 14.519 13.250) 23.836 0.874 ( 14.501 12.136 14.575) 23.874 1.137 ( 2.994 -7.587 13.618) 15.874 1.160 ( 7.478 -15.140 11.560) 20.464 1.315 ( -1.692 -1.292 15.475) 15.620 1.355 ( -1.274 -4.920 8.608) 9.997 1.493 ( -13.085 7.075 9.142) 17.460 1.609 ( 12.577 17.003 21.538) 30.186 1.677 ( -11.207 1.194 8.451) 14.087 1.715 ( -13.994 -3.554 5.695) 15.520 1.844 ( -4.431 -1.618 8.689) 9.887 1.864 ( -1.131 7.882 4.995) 9.399 1.969 ( -4.951 3.869 2.536) 6.776 2.074 ( 4.030 3.593 3.560) 6.467 2.109 ( 3.179 1.946 3.822) 5.339 2.147 ( 6.828 0.408 7.295) 10.000 2.166 ( 8.932 -9.282 8.322) 15.336 2.213 ( 3.564 -1.105 6.682) 7.653 2.255 ( 4.385 -5.088 6.625) 9.434 2.326 ( 0.635 -1.809 8.671) 8.881 2.354 ( 2.235 -0.993 12.139) 12.383 2.414 ( 4.683 -8.774 10.326) 14.337 2.460 ( 2.934 -1.244 7.836) 8.459 2.489 ( 1.629 2.115 10.328) 10.667 2.526 ( 0.652 -1.502 8.155) 8.318 2.550 ( 3.390 -0.384 3.031) 4.564 2.593 ( -2.488 -0.710 6.400) 6.903 2.656 ( -4.086 -2.260 5.125) 6.933 2.724 ( -0.879 3.279 7.713) 8.427 2.759 ( -13.591 3.987 8.001) 16.267 2.825 ( -10.427 4.209 6.895) 13.190 2.926 ( 3.412 -3.909 0.451) 5.209 3.008 ( -4.321 -9.542 -1.339) 10.560 3.099 ( -10.789 -15.897 4.845) 19.814 3.225 ( -3.168 10.613 -0.467) 11.086 3.398 ( -10.477 -4.330 -1.641) 11.455 3.456 ( 7.200 4.213 1.310) 8.444 3.536 ( 5.606 -4.740 1.344) 7.463 3.689 ( -0.681 7.458 -0.862) 7.539 3.786 ( -0.509 -0.434 -2.295) 2.390 3.978 ( 2.412 9.376 -4.068) 10.502 4.099 ( 7.938 3.823 -4.604) 9.941 4.168 ( 0.009 6.807 -5.912) 9.016 4.219 ( 6.099 -0.908 -4.864) 7.854 4.321 ( -1.466 -4.437 -5.807) 7.454 4.355 ( 1.633 -5.514 -5.295) 7.817 4.766 ( 2.835 1.952 2.245) 4.109 4.818 ( 0.562 -2.312 1.524) 2.826 4.954 ( -0.972 8.209 -2.547) 8.650 5.013 ( -0.087 1.732 -5.838) 6.090 5.090 ( 0.414 -2.888 -7.493) 8.041 5.142 ( -2.653 -5.806 -4.373) 7.738 5.445 ( 0.390 -0.224 -0.991) 1.088 5.454 ( 0.293 -0.217 -0.274) 0.457 5.534 ( 0.178 0.512 -1.390) 1.492 5.560 ( -0.895 0.125 -3.825) 3.930 5.610 ( 1.131 2.811 4.193) 5.173 5.673 ( 1.896 -2.498 3.347) 4.587 5.722 ( -3.122 0.020 2.011) 3.713 5.756 ( -0.112 -1.825 1.409) 2.308 5.794 ( -1.642 0.863 4.825) 5.169 5.807 ( -0.112 0.565 4.724) 4.759 5.902 ( 0.708 3.442 -1.591) 3.858 5.923 ( 0.098 1.066 -4.864) 4.981 6.027 ( -0.569 2.459 8.117) 8.500 6.092 ( -3.980 -2.081 7.472) 8.718 6.146 ( 0.491 -0.331 1.688) 1.789 6.155 ( 0.608 -1.511 5.022) 5.280 6.217 ( -0.070 2.067 3.978) 4.483 6.247 ( -1.051 0.337 3.028) 3.222 6.250 ( 0.529 -1.535 1.197) 2.017 6.298 ( -1.283 -1.927 0.522) 2.373 6.347 ( 3.250 0.227 3.799) 5.005 6.387 ( 1.070 -3.166 6.556) 7.359 6.463 ( 0.169 0.264 3.190) 3.205 6.491 ( 0.358 0.301 -1.459) 1.532 6.555 ( -2.805 0.937 -3.538) 4.612 6.594 ( -2.066 -3.151 -2.698) 4.634 6.710 ( 3.301 2.078 0.552) 3.939 6.733 ( -2.389 1.072 -1.289) 2.919 6.787 ( 0.978 -1.210 0.687) 1.701 6.820 ( 0.545 -3.459 0.289) 3.514 6.868 ( 1.475 0.826 0.871) 1.902 6.888 ( 0.707 -1.313 3.371) 3.687 6.973 ( -0.263 0.564 8.079) 8.103 6.996 ( -1.686 -0.480 8.541) 8.719 7.083 ( 3.471 2.528 3.466) 5.518 7.139 ( 3.338 2.388 5.043) 6.502 7.163 ( 0.353 5.859 1.977) 6.194 7.332 ( -2.232 -2.677 1.670) 3.865 7.393 ( -0.894 -0.773 2.096) 2.406 7.399 ( -1.234 -4.336 2.018) 4.939 7.565 ( 1.124 -0.493 2.842) 3.095 7.608 ( -0.140 -1.045 4.504) 4.625 7.633 ( 0.279 -1.167 2.326) 2.617 7.639 ( 0.140 -2.134 4.346) 4.844 7.700 ( -0.281 0.102 4.334) 4.345 7.736 ( 1.025 -1.978 5.576) 6.005 7.788 ( -2.571 4.154 8.009) 9.381 7.844 ( -6.548 -1.428 5.902) 8.930 7.979 ( 2.643 8.515 1.736) 9.083 8.064 ( 0.287 4.743 -1.677) 5.039 8.242 ( -0.711 -8.002 4.842) 9.380 8.292 ( -1.762 -9.429 3.832) 10.330 8.424 ( 3.197 1.057 -1.654) 3.752 8.472 ( 3.461 -5.389 -0.085) 6.405 8.561 ( 0.028 0.881 -3.681) 3.785 8.619 ( -1.105 -4.677 -4.226) 6.400 8.853 ( 1.051 2.908 -4.366) 5.350 8.894 ( 0.243 -0.259 -3.861) 3.878 8.935 ( 0.694 0.408 -5.043) 5.107 8.968 ( -0.119 -1.428 -4.033) 4.281 9.144 ( 1.743 9.817 -4.846) 11.086 9.268 ( -3.518 2.054 -8.163) 9.123 9.429 ( -0.765 2.592 -2.705) 3.823 9.518 ( -3.236 -3.464 -4.816) 6.758 10.819 ( -0.014 0.112 -1.305) 1.310 10.823 ( -0.136 -0.238 -1.322) 1.351 11.596 ( 0.097 1.679 -1.886) 2.527 11.621 ( -0.318 -0.781 -2.602) 2.735 ======================= Grid point 22 (12/42) ======================= q-point: (-0.50 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( -11.221 7.651 10.135) 16.946 1.109 ( 11.221 7.651 10.135) 16.946 1.149 ( -13.667 8.244 11.922) 19.922 1.149 ( 13.667 8.244 11.922) 19.922 1.315 ( -3.778 -0.352 13.163) 13.699 1.315 ( 3.778 -0.352 13.163) 13.699 1.398 ( -14.245 -10.152 8.358) 19.387 1.398 ( 14.245 -10.152 8.358) 19.387 1.628 ( -6.358 -10.583 6.950) 14.168 1.628 ( 6.358 -10.583 6.950) 14.168 1.883 ( -3.271 9.640 2.837) 10.567 1.883 ( 3.271 9.640 2.837) 10.567 2.106 ( -10.905 5.907 8.385) 14.970 2.106 ( 10.905 5.907 8.385) 14.970 2.157 ( -14.608 6.924 10.977) 19.540 2.157 ( 14.608 6.924 10.977) 19.540 2.210 ( -2.374 1.924 7.935) 8.503 2.210 ( 2.374 1.924 7.935) 8.503 2.306 ( -2.770 -0.946 5.776) 6.475 2.306 ( 2.770 -0.946 5.776) 6.475 2.382 ( -1.584 -2.045 13.649) 13.892 2.382 ( 1.584 -2.045 13.649) 13.892 2.503 ( -1.886 1.221 8.909) 9.188 2.503 ( 1.886 1.221 8.909) 9.188 2.534 ( -2.205 0.143 6.799) 7.149 2.534 ( 2.205 0.143 6.799) 7.149 2.605 ( -3.561 -3.390 4.090) 6.396 2.605 ( 3.561 -3.390 4.090) 6.396 2.715 ( -3.465 -2.126 6.999) 8.094 2.715 ( 3.465 -2.126 6.999) 8.094 2.773 ( -9.765 -13.842 8.213) 18.826 2.773 ( 9.765 -13.842 8.213) 18.826 3.032 ( -1.741 -1.894 -2.113) 3.329 3.032 ( 1.741 -1.894 -2.113) 3.329 3.210 ( -5.806 -2.705 -1.519) 6.583 3.210 ( 5.806 -2.705 -1.519) 6.583 3.565 ( -2.523 0.405 0.133) 2.559 3.565 ( 2.523 0.405 0.133) 2.559 3.731 ( -4.255 9.105 -1.046) 10.105 3.731 ( 4.255 9.105 -1.046) 10.105 4.063 ( -5.233 0.654 -5.401) 7.549 4.063 ( 5.233 0.654 -5.401) 7.549 4.255 ( -3.611 -1.833 -5.127) 6.533 4.255 ( 3.611 -1.833 -5.127) 6.533 4.346 ( -4.352 3.144 -5.060) 7.378 4.346 ( 4.352 3.144 -5.060) 7.378 4.811 ( -1.517 0.214 1.790) 2.356 4.811 ( 1.517 0.214 1.790) 2.356 4.976 ( -3.021 2.186 -3.218) 4.925 4.976 ( 3.021 2.186 -3.218) 4.925 5.104 ( -1.232 -4.004 -6.312) 7.576 5.104 ( 1.232 -4.004 -6.312) 7.576 5.454 ( -0.351 0.069 -0.346) 0.498 5.454 ( 0.351 0.069 -0.346) 0.498 5.542 ( -0.796 1.420 -2.956) 3.375 5.542 ( 0.796 1.420 -2.956) 3.375 5.654 ( -3.089 0.756 1.454) 3.497 5.654 ( 3.089 0.756 1.454) 3.497 5.720 ( -2.339 -3.814 4.732) 6.512 5.720 ( 2.339 -3.814 4.732) 6.512 5.796 ( -0.768 1.499 5.380) 5.637 5.796 ( 0.768 1.499 5.380) 5.637 5.921 ( -0.864 2.102 -3.706) 4.347 5.921 ( 0.864 2.102 -3.706) 4.347 6.032 ( -1.786 0.859 5.775) 6.105 6.032 ( 1.786 0.859 5.775) 6.105 6.156 ( -0.565 -1.846 4.465) 4.864 6.156 ( 0.565 -1.846 4.465) 4.864 6.223 ( -0.828 0.912 3.765) 3.961 6.223 ( 0.828 0.912 3.765) 3.961 6.272 ( -1.339 -1.311 -0.795) 2.036 6.272 ( 1.339 -1.311 -0.795) 2.036 6.390 ( -1.085 -0.351 7.485) 7.571 6.390 ( 1.085 -0.351 7.485) 7.571 6.477 ( -1.897 -1.935 1.350) 3.027 6.477 ( 1.897 -1.935 1.350) 3.027 6.558 ( -2.809 1.504 -4.591) 5.589 6.558 ( 2.809 1.504 -4.591) 5.589 6.722 ( -1.527 -0.731 -1.594) 2.325 6.722 ( 1.527 -0.731 -1.594) 2.325 6.809 ( -2.229 0.760 2.658) 3.551 6.809 ( 2.229 0.760 2.658) 3.551 6.896 ( -0.929 -1.365 1.968) 2.569 6.896 ( 0.929 -1.365 1.968) 2.569 6.969 ( -0.364 -0.267 7.459) 7.473 6.969 ( 0.364 -0.267 7.459) 7.473 7.138 ( -2.222 5.945 5.970) 8.713 7.138 ( 2.222 5.945 5.970) 8.713 7.243 ( -6.393 -1.404 -0.365) 6.555 7.243 ( 6.393 -1.404 -0.365) 6.555 7.389 ( -0.124 -4.537 0.656) 4.586 7.389 ( 0.124 -4.537 0.656) 4.586 7.592 ( -1.396 1.784 6.241) 6.639 7.592 ( 1.396 1.784 6.241) 6.639 7.637 ( -0.219 -2.020 2.821) 3.476 7.637 ( 0.219 -2.020 2.821) 3.476 7.735 ( -4.159 -0.197 4.468) 6.107 7.735 ( 4.159 -0.197 4.468) 6.107 7.756 ( -1.231 -0.065 6.578) 6.693 7.756 ( 1.231 -0.065 6.578) 6.693 8.033 ( -2.823 8.516 0.244) 8.975 8.033 ( 2.823 8.516 0.244) 8.975 8.258 ( -1.832 -9.758 3.335) 10.473 8.258 ( 1.832 -9.758 3.335) 10.473 8.480 ( -2.163 0.576 -1.813) 2.881 8.480 ( 2.163 0.576 -1.813) 2.881 8.587 ( -2.190 -4.270 -3.619) 6.011 8.587 ( 2.190 -4.270 -3.619) 6.011 8.878 ( -1.464 2.878 -4.146) 5.255 8.878 ( 1.464 2.878 -4.146) 5.255 8.957 ( -1.081 -1.540 -4.271) 4.667 8.957 ( 1.081 -1.540 -4.271) 4.667 9.194 ( -3.602 8.234 -6.544) 11.118 9.194 ( 3.602 8.234 -6.544) 11.118 9.455 ( -2.965 -3.123 -2.614) 5.038 9.455 ( 2.965 -3.123 -2.614) 5.038 10.820 ( -0.140 -0.146 -1.345) 1.360 10.820 ( 0.140 -0.146 -1.345) 1.360 11.607 ( -0.916 0.238 -1.917) 2.138 11.607 ( 0.916 0.238 -1.917) 2.138 ======================= Grid point 30 (13/42) ======================= q-point: ( 0.00 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 0.000 0.000 24.681) 24.681 1.052 ( 0.000 0.000 25.417) 25.417 1.517 ( 0.000 0.000 15.528) 15.528 1.613 ( 0.000 0.000 11.801) 11.801 1.633 ( 0.000 0.000 10.273) 10.273 1.670 ( 0.000 0.000 9.118) 9.118 1.774 ( 0.000 0.000 19.232) 19.232 1.891 ( 0.000 0.000 6.814) 6.814 1.904 ( 0.000 0.000 8.127) 8.127 1.909 ( 0.000 0.000 20.215) 20.215 1.977 ( 0.000 0.000 4.237) 4.237 1.985 ( 0.000 0.000 25.129) 25.129 2.049 ( 0.000 0.000 6.834) 6.834 2.144 ( 0.000 0.000 8.428) 8.428 2.158 ( 0.000 0.000 8.748) 8.748 2.303 ( 0.000 0.000 4.240) 4.240 2.337 ( 0.000 0.000 5.854) 5.854 2.358 ( 0.000 0.000 12.389) 12.389 2.407 ( 0.000 0.000 2.424) 2.424 2.413 ( 0.000 0.000 6.066) 6.066 2.482 ( 0.000 0.000 7.136) 7.136 2.547 ( 0.000 0.000 8.033) 8.033 2.550 ( 0.000 0.000 10.787) 10.787 2.757 ( 0.000 0.000 1.658) 1.658 2.803 ( 0.000 0.000 17.283) 17.283 2.843 ( 0.000 0.000 7.537) 7.537 2.845 ( 0.000 0.000 21.720) 21.720 2.854 ( 0.000 0.000 10.631) 10.631 2.891 ( 0.000 0.000 11.447) 11.447 2.948 ( 0.000 0.000 15.899) 15.899 3.063 ( 0.000 0.000 6.143) 6.143 3.146 ( 0.000 0.000 2.306) 2.306 3.220 ( 0.000 0.000 5.678) 5.678 3.284 ( 0.000 0.000 13.857) 13.857 3.403 ( 0.000 0.000 6.129) 6.129 3.446 ( 0.000 0.000 1.930) 1.930 3.594 ( 0.000 0.000 5.007) 5.007 3.606 ( 0.000 0.000 6.839) 6.839 3.624 ( 0.000 0.000 3.409) 3.409 3.727 ( 0.000 0.000 1.737) 1.737 3.767 ( 0.000 0.000 -4.617) 4.617 3.820 ( 0.000 0.000 -6.490) 6.490 3.839 ( 0.000 0.000 -4.878) 4.878 4.052 ( 0.000 0.000 -10.135) 10.135 4.207 ( 0.000 0.000 -12.896) 12.896 4.309 ( 0.000 0.000 -7.377) 7.377 4.737 ( 0.000 0.000 -3.293) 3.293 4.852 ( 0.000 0.000 7.422) 7.422 4.858 ( 0.000 0.000 -5.520) 5.520 4.902 ( 0.000 0.000 4.607) 4.607 5.009 ( 0.000 0.000 -4.454) 4.454 5.128 ( 0.000 0.000 -5.207) 5.207 5.396 ( 0.000 0.000 -2.992) 2.992 5.443 ( 0.000 0.000 -0.731) 0.731 5.449 ( 0.000 0.000 -3.526) 3.526 5.535 ( 0.000 0.000 -5.973) 5.973 5.657 ( 0.000 0.000 5.050) 5.050 5.693 ( 0.000 0.000 1.641) 1.641 5.739 ( 0.000 0.000 -1.027) 1.027 5.777 ( 0.000 0.000 -3.033) 3.033 5.825 ( 0.000 0.000 1.125) 1.125 5.901 ( 0.000 0.000 4.132) 4.132 5.904 ( 0.000 0.000 5.824) 5.824 5.927 ( 0.000 0.000 3.305) 3.305 6.085 ( 0.000 0.000 -3.880) 3.880 6.100 ( 0.000 0.000 -4.919) 4.919 6.182 ( 0.000 0.000 3.516) 3.516 6.272 ( 0.000 0.000 5.378) 5.378 6.277 ( 0.000 0.000 2.203) 2.203 6.346 ( 0.000 0.000 5.005) 5.005 6.365 ( 0.000 0.000 6.141) 6.141 6.412 ( 0.000 0.000 4.463) 4.463 6.431 ( 0.000 0.000 5.838) 5.838 6.476 ( 0.000 0.000 1.386) 1.386 6.505 ( 0.000 0.000 2.500) 2.500 6.550 ( 0.000 0.000 -3.319) 3.319 6.590 ( 0.000 0.000 6.876) 6.876 6.651 ( 0.000 0.000 10.588) 10.588 6.723 ( 0.000 0.000 2.238) 2.238 6.778 ( 0.000 0.000 -0.194) 0.194 6.790 ( 0.000 0.000 1.282) 1.282 6.826 ( 0.000 0.000 4.309) 4.309 6.847 ( 0.000 0.000 1.975) 1.975 6.989 ( 0.000 0.000 2.560) 2.560 7.080 ( 0.000 0.000 2.904) 2.904 7.132 ( 0.000 0.000 13.014) 13.014 7.206 ( 0.000 0.000 4.582) 4.582 7.218 ( 0.000 0.000 10.909) 10.909 7.278 ( 0.000 0.000 4.662) 4.662 7.296 ( 0.000 0.000 10.694) 10.694 7.500 ( 0.000 0.000 1.475) 1.475 7.530 ( 0.000 0.000 3.026) 3.026 7.605 ( 0.000 0.000 -0.959) 0.959 7.647 ( 0.000 0.000 0.244) 0.244 7.778 ( 0.000 0.000 1.627) 1.627 7.789 ( 0.000 0.000 3.878) 3.878 7.797 ( 0.000 0.000 -1.580) 1.580 7.803 ( 0.000 0.000 6.012) 6.012 7.900 ( 0.000 0.000 7.961) 7.961 7.944 ( 0.000 0.000 10.732) 10.732 7.959 ( 0.000 0.000 0.003) 0.003 7.982 ( 0.000 0.000 -2.478) 2.478 8.333 ( 0.000 0.000 -1.386) 1.386 8.370 ( 0.000 0.000 2.734) 2.734 8.449 ( 0.000 0.000 -5.819) 5.819 8.467 ( 0.000 0.000 4.352) 4.352 8.596 ( 0.000 0.000 -7.907) 7.907 8.662 ( 0.000 0.000 -8.175) 8.175 8.779 ( 0.000 0.000 -8.563) 8.563 8.795 ( 0.000 0.000 -5.180) 5.180 8.826 ( 0.000 0.000 -5.164) 5.164 8.827 ( 0.000 0.000 -7.977) 7.977 8.845 ( 0.000 0.000 -7.508) 7.508 8.993 ( 0.000 0.000 -3.416) 3.416 9.405 ( 0.000 0.000 -0.696) 0.696 9.473 ( 0.000 0.000 -4.761) 4.761 10.783 ( 0.000 0.000 -2.043) 2.043 10.793 ( 0.000 0.000 -2.012) 2.012 11.537 ( 0.000 0.000 -1.129) 1.129 11.572 ( 0.000 0.000 -2.433) 2.433 ======================= Grid point 31 (14/42) ======================= q-point: ( 0.25 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 7.332 0.000 22.390) 23.560 1.147 ( 9.956 0.000 22.370) 24.485 1.503 ( -10.990 0.000 13.497) 17.405 1.511 ( -1.601 0.000 15.619) 15.700 1.625 ( 0.867 0.000 12.643) 12.672 1.672 ( 1.133 0.000 8.759) 8.832 1.765 ( -2.139 0.000 14.150) 14.311 1.769 ( -9.766 0.000 11.234) 14.886 1.843 ( -2.548 0.000 7.046) 7.492 1.960 ( -11.068 0.000 8.339) 13.858 1.967 ( -0.136 0.000 7.138) 7.140 2.054 ( 5.608 0.000 4.712) 7.325 2.075 ( 10.442 0.000 21.423) 23.832 2.146 ( 11.990 0.000 24.707) 27.463 2.179 ( -3.262 0.000 6.643) 7.400 2.290 ( -5.699 0.000 8.700) 10.400 2.302 ( 0.766 0.000 7.288) 7.328 2.351 ( -1.292 0.000 3.467) 3.700 2.385 ( 0.584 0.000 2.765) 2.826 2.503 ( 8.177 0.000 10.608) 13.394 2.537 ( 4.027 0.000 5.529) 6.841 2.621 ( 7.749 0.000 8.844) 11.758 2.658 ( 6.274 0.000 9.745) 11.591 2.769 ( -0.914 0.000 6.899) 6.959 2.788 ( -1.251 0.000 16.761) 16.808 2.824 ( -3.096 0.000 11.108) 11.532 2.828 ( -2.186 0.000 10.050) 10.285 2.847 ( 1.240 0.000 9.533) 9.613 2.892 ( 0.079 0.000 14.472) 14.472 2.929 ( -1.663 0.000 15.004) 15.095 3.011 ( -16.926 0.000 16.682) 23.765 3.080 ( -2.663 0.000 -0.550) 2.719 3.110 ( 0.804 0.000 5.403) 5.462 3.285 ( 1.347 0.000 10.312) 10.400 3.406 ( -11.490 0.000 1.975) 11.659 3.417 ( -1.453 0.000 5.232) 5.430 3.488 ( 5.180 0.000 3.226) 6.103 3.565 ( -4.172 0.000 5.840) 7.177 3.625 ( -0.190 0.000 2.176) 2.185 3.638 ( -6.709 0.000 1.905) 6.974 3.869 ( 2.958 0.000 -5.977) 6.669 3.894 ( 4.580 0.000 -6.422) 7.888 3.956 ( 11.776 0.000 -3.417) 12.262 4.105 ( 3.980 0.000 -9.257) 10.077 4.187 ( -1.773 0.000 -11.690) 11.824 4.281 ( -3.395 0.000 -7.294) 8.046 4.783 ( 4.531 0.000 -3.237) 5.569 4.857 ( 0.762 0.000 5.302) 5.357 4.878 ( 1.186 0.000 -4.071) 4.240 4.897 ( -0.560 0.000 4.718) 4.751 5.018 ( 0.855 0.000 -4.904) 4.978 5.102 ( -2.672 0.000 -5.090) 5.748 5.402 ( 0.748 0.000 -3.289) 3.373 5.442 ( -0.172 0.000 -1.221) 1.233 5.444 ( -0.441 0.000 -3.004) 3.036 5.488 ( -3.618 0.000 -5.175) 6.315 5.668 ( 1.076 0.000 4.204) 4.339 5.710 ( -0.628 0.000 -0.022) 0.628 5.752 ( 2.438 0.000 0.502) 2.489 5.777 ( 0.080 0.000 -2.538) 2.540 5.856 ( 3.373 0.000 1.551) 3.713 5.900 ( -0.204 0.000 4.742) 4.747 5.903 ( -0.378 0.000 4.061) 4.079 5.940 ( 1.541 0.000 7.110) 7.275 6.096 ( 2.192 0.000 -2.415) 3.262 6.126 ( -4.622 0.000 1.304) 4.803 6.138 ( 2.376 0.000 -4.447) 5.042 6.226 ( -2.684 0.000 0.926) 2.839 6.247 ( -7.839 0.000 2.873) 8.349 6.301 ( -1.104 0.000 1.985) 2.271 6.370 ( 1.434 0.000 7.054) 7.198 6.398 ( -0.355 0.000 5.551) 5.563 6.440 ( -1.493 0.000 1.140) 1.879 6.459 ( 2.250 0.000 4.069) 4.650 6.530 ( 3.097 0.000 5.600) 6.399 6.591 ( -0.305 0.000 7.290) 7.296 6.597 ( -4.226 0.000 8.758) 9.724 6.612 ( 0.981 0.000 0.147) 0.992 6.691 ( -1.458 0.000 0.415) 1.516 6.749 ( 1.069 0.000 3.267) 3.438 6.855 ( 0.459 0.000 3.312) 3.344 6.865 ( 0.793 0.000 2.643) 2.760 6.892 ( 4.782 0.000 1.047) 4.896 6.985 ( 0.975 0.000 3.888) 4.008 7.103 ( 3.912 0.000 2.220) 4.498 7.160 ( 2.176 0.000 12.986) 13.167 7.165 ( -1.723 0.000 3.012) 3.470 7.237 ( 1.659 0.000 10.132) 10.267 7.268 ( -1.556 0.000 11.839) 11.941 7.331 ( 0.859 0.000 3.949) 4.042 7.433 ( -2.949 0.000 2.421) 3.816 7.555 ( -5.479 0.000 0.203) 5.482 7.583 ( 2.661 0.000 2.522) 3.666 7.655 ( 1.760 0.000 -0.661) 1.880 7.725 ( -4.280 0.000 0.647) 4.329 7.766 ( -1.790 0.000 2.159) 2.805 7.800 ( 0.391 0.000 3.488) 3.510 7.827 ( 0.852 0.000 1.842) 2.029 7.897 ( -0.250 0.000 6.509) 6.514 7.921 ( -1.633 0.000 7.077) 7.262 7.968 ( -0.828 0.000 1.005) 1.302 7.970 ( 0.261 0.000 4.206) 4.214 8.358 ( 2.366 0.000 -1.936) 3.057 8.392 ( 2.018 0.000 2.685) 3.359 8.441 ( -1.077 0.000 -5.071) 5.184 8.458 ( -0.921 0.000 3.766) 3.877 8.598 ( 0.536 0.000 -7.100) 7.120 8.669 ( 0.186 0.000 -8.724) 8.726 8.729 ( -3.651 0.000 -4.135) 5.516 8.759 ( -2.476 0.000 -5.838) 6.341 8.838 ( 0.943 0.000 -6.008) 6.081 8.840 ( 0.793 0.000 -8.458) 8.496 8.884 ( 2.774 0.000 -6.484) 7.053 8.970 ( -1.878 0.000 -4.182) 4.585 9.412 ( 0.844 0.000 -1.266) 1.521 9.461 ( -1.212 0.000 -4.122) 4.297 10.784 ( 0.115 0.000 -2.034) 2.037 10.792 ( -0.164 0.000 -2.034) 2.040 11.544 ( 0.764 0.000 -1.399) 1.594 11.572 ( -0.188 0.000 -2.566) 2.573 ======================= Grid point 32 (15/42) ======================= q-point: (-0.50 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( -11.305 0.000 17.688) 20.992 1.287 ( 11.305 0.000 17.688) 20.992 1.380 ( -12.719 0.000 17.041) 21.265 1.380 ( 12.719 0.000 17.041) 21.265 1.644 ( -1.958 0.000 15.009) 15.136 1.644 ( 1.958 0.000 15.009) 15.136 1.742 ( -5.877 0.000 7.872) 9.824 1.742 ( 5.877 0.000 7.872) 9.824 1.792 ( -5.939 0.000 9.829) 11.484 1.792 ( 5.939 0.000 9.829) 11.484 2.050 ( -7.511 0.000 8.560) 11.388 2.050 ( 7.511 0.000 8.560) 11.388 2.172 ( -4.275 0.000 6.317) 7.628 2.172 ( 4.275 0.000 6.317) 7.628 2.224 ( -1.903 0.000 6.900) 7.158 2.224 ( 1.903 0.000 6.900) 7.158 2.383 ( -1.410 0.000 3.770) 4.025 2.383 ( 1.410 0.000 3.770) 4.025 2.515 ( -18.826 0.000 27.326) 33.184 2.515 ( 18.826 0.000 27.326) 33.184 2.611 ( -3.138 0.000 7.409) 8.046 2.611 ( 3.138 0.000 7.409) 8.046 2.735 ( -0.201 0.000 7.086) 7.089 2.735 ( 0.201 0.000 7.086) 7.089 2.757 ( -0.798 0.000 10.061) 10.092 2.757 ( 0.798 0.000 10.061) 10.092 2.800 ( -2.123 0.000 19.673) 19.787 2.800 ( 2.123 0.000 19.673) 19.787 2.900 ( -1.478 0.000 14.243) 14.319 2.900 ( 1.478 0.000 14.243) 14.319 2.962 ( -6.746 0.000 -0.197) 6.749 2.962 ( 6.746 0.000 -0.197) 6.749 3.204 ( -7.487 0.000 -0.303) 7.494 3.204 ( 7.487 0.000 -0.303) 7.494 3.381 ( -4.550 0.000 11.359) 12.236 3.381 ( 4.550 0.000 11.359) 12.236 3.523 ( -2.457 0.000 3.194) 4.029 3.523 ( 2.457 0.000 3.194) 4.029 3.585 ( -3.475 0.000 2.318) 4.177 3.585 ( 3.475 0.000 2.318) 4.177 3.920 ( -1.426 0.000 -6.989) 7.133 3.920 ( 1.426 0.000 -6.989) 7.133 4.140 ( -5.100 0.000 -8.187) 9.645 4.140 ( 5.100 0.000 -8.187) 9.645 4.179 ( -6.007 0.000 -7.289) 9.445 4.179 ( 6.007 0.000 -7.289) 9.445 4.863 ( -2.301 0.000 -3.559) 4.239 4.863 ( 2.301 0.000 -3.559) 4.239 4.883 ( -0.569 0.000 4.512) 4.548 4.883 ( 0.569 0.000 4.512) 4.548 5.047 ( -2.553 0.000 -5.113) 5.715 5.047 ( 2.553 0.000 -5.113) 5.715 5.428 ( -1.966 0.000 -3.551) 4.059 5.428 ( 1.966 0.000 -3.551) 4.059 5.441 ( -0.405 0.000 -2.802) 2.831 5.441 ( 0.405 0.000 -2.802) 2.831 5.691 ( -1.191 0.000 2.188) 2.491 5.691 ( 1.191 0.000 2.188) 2.491 5.777 ( -0.292 0.000 -1.799) 1.823 5.777 ( 0.292 0.000 -1.799) 1.823 5.896 ( -0.159 0.000 4.684) 4.687 5.896 ( 0.159 0.000 4.684) 4.687 5.940 ( -3.584 0.000 7.333) 8.162 5.940 ( 3.584 0.000 7.333) 8.162 6.081 ( -1.976 0.000 0.833) 2.145 6.081 ( 1.976 0.000 0.833) 2.145 6.189 ( -0.862 0.000 -2.344) 2.497 6.189 ( 0.862 0.000 -2.344) 2.497 6.218 ( -6.026 0.000 -3.716) 7.080 6.218 ( 6.026 0.000 -3.716) 7.080 6.391 ( -0.730 0.000 7.398) 7.434 6.391 ( 0.730 0.000 7.398) 7.434 6.469 ( -2.400 0.000 6.204) 6.652 6.469 ( 2.400 0.000 6.204) 6.652 6.552 ( -1.972 0.000 3.339) 3.878 6.552 ( 1.972 0.000 3.339) 3.878 6.590 ( -2.106 0.000 6.611) 6.938 6.590 ( 2.106 0.000 6.611) 6.938 6.732 ( -2.769 0.000 1.011) 2.948 6.732 ( 2.769 0.000 1.011) 2.948 6.852 ( -0.327 0.000 3.784) 3.798 6.852 ( 0.327 0.000 3.784) 3.798 6.973 ( -3.265 0.000 2.616) 4.184 6.973 ( 3.265 0.000 2.616) 4.184 7.173 ( -0.150 0.000 7.274) 7.276 7.173 ( 0.150 0.000 7.274) 7.276 7.222 ( -4.831 0.000 6.105) 7.785 7.222 ( 4.831 0.000 6.105) 7.785 7.267 ( -3.001 0.000 7.586) 8.158 7.267 ( 3.001 0.000 7.586) 8.158 7.457 ( -3.917 0.000 2.440) 4.614 7.457 ( 3.917 0.000 2.440) 4.614 7.637 ( -3.717 0.000 1.223) 3.914 7.637 ( 3.717 0.000 1.223) 3.914 7.714 ( -3.187 0.000 0.133) 3.190 7.714 ( 3.187 0.000 0.133) 3.190 7.822 ( -1.260 0.000 2.387) 2.699 7.822 ( 1.260 0.000 2.387) 2.699 7.898 ( -0.593 0.000 5.713) 5.743 7.898 ( 0.593 0.000 5.713) 5.743 7.966 ( -0.407 0.000 4.888) 4.905 7.966 ( 0.407 0.000 4.888) 4.905 8.406 ( -2.500 0.000 -3.282) 4.126 8.406 ( 2.500 0.000 -3.282) 4.126 8.432 ( -1.949 0.000 2.837) 3.442 8.432 ( 1.949 0.000 2.837) 3.442 8.629 ( -2.933 0.000 -6.300) 6.949 8.629 ( 2.933 0.000 -6.300) 6.949 8.719 ( -1.675 0.000 -5.085) 5.353 8.719 ( 1.675 0.000 -5.085) 5.353 8.848 ( -0.034 0.000 -7.465) 7.465 8.848 ( 0.034 0.000 -7.465) 7.465 8.932 ( -2.292 0.000 -5.634) 6.083 8.932 ( 2.292 0.000 -5.634) 6.083 9.434 ( -1.457 0.000 -2.658) 3.031 9.434 ( 1.457 0.000 -2.658) 3.031 10.788 ( -0.234 0.000 -2.054) 2.067 10.788 ( 0.234 0.000 -2.054) 2.067 11.561 ( -0.897 0.000 -2.082) 2.267 11.561 ( 0.897 0.000 -2.082) 2.267 ======================= Grid point 35 (16/42) ======================= q-point: ( 0.00 0.33 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 0.000 6.431 21.930) 22.853 1.137 ( 0.000 7.029 22.059) 23.152 1.359 ( 0.000 -12.305 14.854) 19.289 1.405 ( 0.000 -12.841 16.607) 20.993 1.616 ( 0.000 -0.458 14.536) 14.543 1.636 ( 0.000 -1.787 13.644) 13.760 1.881 ( 0.000 7.588 9.238) 11.955 1.893 ( 0.000 5.473 9.474) 10.941 1.954 ( 0.000 2.307 5.161) 5.653 1.965 ( 0.000 -1.655 2.968) 3.398 2.094 ( 0.000 -2.057 5.687) 6.047 2.104 ( 0.000 8.891 6.361) 10.932 2.131 ( 0.000 -3.182 15.249) 15.577 2.158 ( 0.000 7.837 17.865) 19.509 2.219 ( 0.000 0.703 8.639) 8.668 2.236 ( 0.000 2.628 11.082) 11.389 2.239 ( 0.000 7.189 14.881) 16.526 2.316 ( 0.000 -6.352 9.017) 11.029 2.390 ( 0.000 -6.426 11.306) 13.005 2.428 ( 0.000 3.112 9.469) 9.967 2.521 ( 0.000 1.708 1.677) 2.394 2.579 ( 0.000 -7.114 8.912) 11.403 2.631 ( 0.000 8.867 7.772) 11.791 2.685 ( 0.000 -1.305 14.385) 14.444 2.745 ( 0.000 -2.283 7.920) 8.243 2.807 ( 0.000 1.077 13.790) 13.832 2.838 ( 0.000 -1.653 22.387) 22.448 2.846 ( 0.000 0.669 9.449) 9.473 2.855 ( 0.000 -7.248 13.226) 15.082 2.949 ( 0.000 0.326 13.983) 13.986 2.953 ( 0.000 -10.536 -3.302) 11.042 3.005 ( 0.000 -9.483 8.448) 12.700 3.269 ( 0.000 9.998 0.289) 10.003 3.312 ( 0.000 2.500 10.948) 11.230 3.381 ( 0.000 4.822 7.665) 9.055 3.473 ( 0.000 -2.093 10.567) 10.772 3.511 ( 0.000 -7.431 5.177) 9.056 3.585 ( 0.000 -9.849 2.230) 10.098 3.655 ( 0.000 5.394 3.136) 6.239 3.765 ( 0.000 -4.552 -2.757) 5.322 3.829 ( 0.000 11.854 -3.800) 12.448 3.920 ( 0.000 13.576 -3.155) 13.938 3.986 ( 0.000 -0.287 -8.800) 8.805 4.018 ( 0.000 2.415 -9.764) 10.058 4.163 ( 0.000 -3.981 -12.148) 12.783 4.199 ( 0.000 -8.935 -6.897) 11.288 4.790 ( 0.000 2.888 1.404) 3.211 4.839 ( 0.000 -1.868 -1.366) 2.314 4.914 ( 0.000 1.523 0.860) 1.749 4.934 ( 0.000 7.267 -1.272) 7.378 4.970 ( 0.000 -2.865 -2.474) 3.785 5.082 ( 0.000 -5.112 -4.593) 6.872 5.397 ( 0.000 0.650 -2.207) 2.301 5.431 ( 0.000 -2.254 -1.484) 2.699 5.473 ( 0.000 1.135 -4.596) 4.734 5.479 ( 0.000 -0.805 -4.014) 4.094 5.711 ( 0.000 2.522 2.983) 3.906 5.722 ( 0.000 2.790 3.074) 4.151 5.774 ( 0.000 2.774 -0.891) 2.913 5.794 ( 0.000 -2.022 1.491) 2.512 5.824 ( 0.000 -3.671 3.651) 5.177 5.826 ( 0.000 1.247 -3.629) 3.837 5.926 ( 0.000 1.173 3.978) 4.148 5.953 ( 0.000 0.950 3.345) 3.477 6.068 ( 0.000 -1.168 -4.187) 4.347 6.075 ( 0.000 -1.997 -4.608) 5.022 6.224 ( 0.000 3.289 3.104) 4.522 6.268 ( 0.000 -0.777 2.225) 2.357 6.292 ( 0.000 1.905 3.996) 4.426 6.333 ( 0.000 -1.525 5.408) 5.619 6.379 ( 0.000 1.467 5.167) 5.371 6.404 ( 0.000 -0.171 5.698) 5.701 6.433 ( 0.000 -0.444 7.271) 7.285 6.435 ( 0.000 -2.815 3.199) 4.261 6.503 ( 0.000 -2.450 2.537) 3.527 6.514 ( 0.000 -1.122 3.773) 3.936 6.594 ( 0.000 1.747 4.089) 4.447 6.623 ( 0.000 -0.605 4.532) 4.573 6.728 ( 0.000 0.290 4.166) 4.176 6.758 ( 0.000 -3.543 3.533) 5.003 6.774 ( 0.000 -0.450 0.504) 0.676 6.797 ( 0.000 -1.209 0.148) 1.218 6.915 ( 0.000 4.733 5.276) 7.088 6.982 ( 0.000 -1.460 4.649) 4.873 7.084 ( 0.000 1.482 2.568) 2.965 7.139 ( 0.000 -2.890 3.874) 4.833 7.187 ( 0.000 3.594 11.675) 12.216 7.268 ( 0.000 -2.853 13.960) 14.249 7.327 ( 0.000 8.021 8.545) 11.720 7.385 ( 0.000 7.026 1.451) 7.174 7.483 ( 0.000 -3.960 3.315) 5.164 7.486 ( 0.000 -1.187 2.129) 2.437 7.583 ( 0.000 -4.067 2.060) 4.559 7.589 ( 0.000 -2.237 0.220) 2.248 7.717 ( 0.000 -2.294 3.372) 4.078 7.728 ( 0.000 -4.289 3.798) 5.729 7.813 ( 0.000 1.274 3.088) 3.340 7.831 ( 0.000 0.000 2.901) 2.901 7.963 ( 0.000 4.689 2.962) 5.546 7.983 ( 0.000 3.172 6.323) 7.074 7.989 ( 0.000 1.661 0.634) 1.778 8.003 ( 0.000 0.838 -1.751) 1.942 8.348 ( 0.000 1.599 -1.081) 1.930 8.351 ( 0.000 -0.356 5.834) 5.845 8.407 ( 0.000 -4.242 1.244) 4.421 8.464 ( 0.000 -0.200 -5.093) 5.097 8.501 ( 0.000 -12.863 4.361) 13.582 8.511 ( 0.000 -2.952 -6.366) 7.017 8.723 ( 0.000 2.558 -7.102) 7.549 8.782 ( 0.000 -3.082 -5.812) 6.578 8.790 ( 0.000 3.372 -8.723) 9.352 8.853 ( 0.000 -1.926 -7.436) 7.681 9.007 ( 0.000 9.592 -7.357) 12.089 9.114 ( 0.000 1.767 -9.521) 9.684 9.386 ( 0.000 0.443 -1.262) 1.337 9.440 ( 0.000 -3.052 -4.350) 5.314 10.785 ( 0.000 0.186 -2.080) 2.088 10.790 ( 0.000 -0.256 -2.063) 2.079 11.552 ( 0.000 1.111 -1.959) 2.252 11.568 ( 0.000 -0.406 -2.418) 2.452 ======================= Grid point 36 (17/42) ======================= q-point: ( 0.25 0.33 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 8.418 7.147 19.505) 22.414 1.229 ( 9.287 6.468 19.705) 22.724 1.402 ( 3.361 -9.046 13.910) 16.930 1.439 ( 4.013 -10.417 15.918) 19.442 1.599 ( -3.582 2.096 14.167) 14.763 1.626 ( -0.940 -1.517 14.546) 14.655 1.711 ( -8.593 2.218 11.830) 14.789 1.818 ( -9.767 -1.999 7.720) 12.609 1.857 ( -8.577 -1.078 8.982) 12.466 1.945 ( -7.255 -1.878 9.262) 11.914 1.999 ( -2.178 2.177 7.763) 8.351 2.058 ( -6.929 3.819 6.388) 10.169 2.134 ( 3.493 4.246 6.492) 8.508 2.175 ( 1.017 -1.116 7.177) 7.334 2.258 ( 4.446 -0.375 9.149) 10.179 2.299 ( 3.877 -5.354 5.062) 8.326 2.325 ( 4.643 8.876 15.242) 18.239 2.369 ( 9.946 12.362 16.990) 23.247 2.493 ( 5.654 4.281 11.425) 13.447 2.521 ( 6.385 -4.702 7.353) 10.814 2.558 ( 0.344 3.657 9.140) 9.851 2.590 ( 3.954 1.894 5.677) 7.173 2.658 ( 4.681 -4.612 7.818) 10.213 2.718 ( 0.819 -1.288 9.445) 9.567 2.737 ( -0.553 -3.676 13.957) 14.443 2.802 ( -0.091 -0.607 15.676) 15.688 2.832 ( -0.497 -0.708 20.548) 20.566 2.844 ( -0.176 -1.369 9.481) 9.581 2.857 ( 0.177 -3.149 11.020) 11.462 2.929 ( -2.548 -4.223 8.413) 9.752 2.944 ( 0.266 -3.520 3.313) 4.841 3.008 ( 1.303 -8.564 10.299) 13.457 3.104 ( -14.498 6.205 16.834) 23.067 3.218 ( -5.216 4.466 0.599) 6.893 3.307 ( -12.375 -8.514 12.728) 19.688 3.370 ( -11.473 -5.558 1.409) 12.826 3.509 ( 5.477 5.276 3.668) 8.444 3.590 ( 2.341 -2.485 4.251) 5.452 3.673 ( -1.179 5.331 -0.658) 5.499 3.741 ( 1.460 -1.923 -1.393) 2.788 3.887 ( 0.423 7.547 -4.171) 8.633 3.972 ( 1.051 1.846 -8.058) 8.334 4.028 ( 5.835 5.690 -6.989) 10.736 4.092 ( 6.319 0.263 -7.414) 9.745 4.154 ( -0.303 -2.251 -10.564) 10.806 4.225 ( 1.708 -5.339 -7.473) 9.342 4.811 ( 2.156 1.969 0.679) 2.998 4.850 ( 0.860 -1.649 -0.790) 2.020 4.914 ( 0.027 2.450 1.271) 2.761 4.932 ( -0.320 5.275 -1.443) 5.478 4.976 ( 0.707 -3.267 -2.889) 4.419 5.055 ( -2.667 -4.825 -4.053) 6.842 5.399 ( 0.294 0.349 -2.595) 2.635 5.424 ( -0.700 -1.869 -2.228) 2.992 5.471 ( -0.215 1.262 -4.371) 4.555 5.475 ( -0.384 0.220 -3.962) 3.987 5.681 ( -0.777 2.147 2.833) 3.639 5.716 ( -2.247 -0.460 1.121) 2.553 5.789 ( 2.510 3.045 1.992) 4.420 5.819 ( -0.067 -0.262 -0.596) 0.654 5.844 ( 2.449 -0.782 1.395) 2.924 5.857 ( 3.608 -1.208 2.592) 4.604 5.913 ( -0.939 1.527 4.398) 4.749 5.952 ( -0.155 -0.268 4.454) 4.465 6.073 ( 0.874 -0.254 -3.484) 3.600 6.104 ( 1.507 -2.380 -3.350) 4.377 6.184 ( -3.102 2.854 1.744) 4.561 6.222 ( -3.894 -0.763 0.874) 4.063 6.251 ( -5.570 1.495 1.581) 5.980 6.292 ( -2.554 -1.369 1.553) 3.288 6.382 ( -0.392 -0.012 7.218) 7.229 6.391 ( 0.180 -1.149 5.871) 5.985 6.430 ( 3.180 1.701 4.411) 5.698 6.466 ( 1.938 -0.482 5.005) 5.389 6.516 ( 0.898 0.355 3.557) 3.685 6.556 ( 1.315 -2.824 5.857) 6.634 6.580 ( -0.270 -0.563 6.586) 6.615 6.603 ( -1.271 -1.463 3.516) 4.015 6.724 ( -2.427 1.880 1.065) 3.249 6.744 ( 0.144 -0.137 2.559) 2.567 6.829 ( 4.051 -0.903 3.252) 5.273 6.849 ( 3.613 -2.622 2.639) 5.186 6.925 ( 0.625 3.813 4.679) 6.068 6.980 ( 0.131 -1.181 5.236) 5.370 7.093 ( 1.819 0.664 3.186) 3.729 7.141 ( -0.221 -2.939 3.239) 4.380 7.210 ( 2.267 3.636 11.117) 11.914 7.253 ( -1.383 0.461 10.230) 10.333 7.308 ( -0.400 3.644 8.808) 9.540 7.379 ( -3.479 3.154 2.316) 5.237 7.434 ( -3.341 -5.446 2.060) 6.714 7.442 ( -1.912 -0.371 3.728) 4.207 7.609 ( 2.482 -1.009 1.133) 2.909 7.635 ( 2.303 -2.322 0.210) 3.277 7.697 ( -1.303 -0.044 2.168) 2.530 7.739 ( -0.133 -3.314 3.448) 4.784 7.780 ( -1.043 2.713 3.231) 4.346 7.846 ( -0.011 -1.720 2.984) 3.444 7.936 ( -1.975 1.610 6.392) 6.881 7.943 ( -1.705 1.570 7.189) 7.553 8.010 ( 0.756 3.895 0.224) 3.974 8.017 ( 0.421 3.540 -2.449) 4.325 8.339 ( 0.269 -2.208 4.449) 4.974 8.381 ( 0.830 -0.838 2.348) 2.628 8.404 ( 0.312 -3.069 1.392) 3.384 8.462 ( -0.669 1.590 -5.084) 5.368 8.484 ( -0.192 -8.695 -1.342) 8.800 8.516 ( -0.379 -5.735 -3.693) 6.832 8.737 ( 1.357 3.237 -6.813) 7.664 8.780 ( -0.534 2.883 -7.681) 8.221 8.811 ( 2.096 -2.295 -6.540) 7.241 8.853 ( -0.036 -2.100 -7.245) 7.543 9.013 ( 0.631 8.338 -7.733) 11.389 9.084 ( -2.720 3.312 -9.009) 9.976 9.390 ( 0.481 -0.490 -1.212) 1.393 9.428 ( -1.148 -2.862 -3.494) 4.660 10.785 ( -0.025 0.088 -2.053) 2.055 10.788 ( -0.159 -0.250 -2.060) 2.081 11.556 ( 0.351 0.852 -1.936) 2.144 11.569 ( -0.066 -0.362 -2.443) 2.471 ======================= Grid point 37 (18/42) ======================= q-point: (-0.50 0.33 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( -9.299 5.612 14.940) 18.471 1.355 ( 9.299 5.612 14.940) 18.471 1.436 ( -10.822 4.670 15.619) 19.567 1.436 ( 10.822 4.670 15.619) 19.567 1.579 ( -8.001 -7.574 13.083) 17.104 1.579 ( 8.001 -7.574 13.083) 17.104 1.643 ( -2.134 -2.056 14.235) 14.540 1.643 ( 2.134 -2.056 14.235) 14.540 1.819 ( -5.196 -6.937 11.265) 14.213 1.819 ( 5.196 -6.937 11.265) 14.213 1.974 ( -1.304 5.361 6.065) 8.199 1.974 ( 1.304 5.361 6.065) 8.199 2.179 ( -1.019 -1.115 3.932) 4.212 2.179 ( 1.019 -1.115 3.932) 4.212 2.318 ( -0.965 -1.540 3.717) 4.137 2.318 ( 0.965 -1.540 3.717) 4.137 2.437 ( -7.009 10.217 9.256) 15.466 2.437 ( 7.009 10.217 9.256) 15.466 2.599 ( -8.031 1.132 18.667) 20.352 2.599 ( 8.031 1.132 18.667) 20.352 2.623 ( -1.663 0.987 5.717) 6.035 2.623 ( 1.663 0.987 5.717) 6.035 2.698 ( -4.532 0.067 11.575) 12.431 2.698 ( 4.532 0.067 11.575) 12.431 2.757 ( -4.685 1.494 15.031) 15.815 2.757 ( 4.685 1.494 15.031) 15.815 2.818 ( -1.735 1.021 18.282) 18.393 2.818 ( 1.735 1.021 18.282) 18.393 2.870 ( -1.124 -2.072 8.354) 8.681 2.870 ( 1.124 -2.072 8.354) 8.681 2.973 ( -2.109 0.373 6.612) 6.950 2.973 ( 2.109 0.373 6.612) 6.950 3.084 ( -8.922 -12.754 14.072) 20.983 3.084 ( 8.922 -12.754 14.072) 20.983 3.192 ( -5.297 -3.982 1.670) 6.834 3.192 ( 5.297 -3.982 1.670) 6.834 3.587 ( -2.469 2.081 2.432) 4.042 3.587 ( 2.469 2.081 2.432) 4.042 3.710 ( -3.442 5.134 -0.937) 6.252 3.710 ( 3.442 5.134 -0.937) 6.252 3.930 ( -3.269 0.877 -7.082) 7.849 3.930 ( 3.269 0.877 -7.082) 7.849 4.117 ( -2.389 -1.519 -8.158) 8.636 4.117 ( 2.389 -1.519 -8.158) 8.636 4.213 ( -3.795 2.057 -7.891) 8.994 4.213 ( 3.795 2.057 -7.891) 8.994 4.851 ( -1.260 -0.466 0.247) 1.366 4.851 ( 1.260 -0.466 0.247) 1.366 4.921 ( -0.720 3.200 -0.402) 3.305 4.921 ( 0.720 3.200 -0.402) 3.305 5.002 ( -2.332 -3.909 -3.256) 5.597 5.002 ( 2.332 -3.909 -3.256) 5.597 5.409 ( -0.756 -0.651 -2.962) 3.126 5.409 ( 0.756 -0.651 -2.962) 3.126 5.469 ( -0.123 1.249 -3.991) 4.183 5.469 ( 0.123 1.249 -3.991) 4.183 5.685 ( -0.999 0.419 1.984) 2.260 5.685 ( 0.999 0.419 1.984) 2.260 5.814 ( -0.583 0.758 0.425) 1.047 5.814 ( 0.583 0.758 0.425) 1.047 5.892 ( -1.664 0.667 4.608) 4.944 5.892 ( 1.664 0.667 4.608) 4.944 5.928 ( -3.282 -0.998 4.428) 5.601 5.928 ( 3.282 -0.998 4.428) 5.601 6.093 ( -2.113 1.133 0.766) 2.517 6.093 ( 2.113 1.133 0.766) 2.517 6.157 ( -1.085 -2.074 -1.997) 3.077 6.157 ( 1.085 -2.074 -1.997) 3.077 6.231 ( -2.549 0.704 -2.724) 3.796 6.231 ( 2.549 0.704 -2.724) 3.796 6.394 ( -0.373 -0.299 8.354) 8.368 6.394 ( 0.373 -0.299 8.354) 8.368 6.478 ( -1.201 0.308 4.151) 4.332 6.478 ( 1.201 0.308 4.151) 4.332 6.544 ( -1.643 1.164 5.234) 5.608 6.544 ( 1.643 1.164 5.234) 5.608 6.583 ( -1.011 -1.337 5.770) 6.008 6.583 ( 1.011 -1.337 5.770) 6.008 6.721 ( -1.808 -0.776 1.261) 2.337 6.721 ( 1.808 -0.776 1.261) 2.337 6.877 ( -1.320 1.245 3.513) 3.954 6.877 ( 1.320 1.245 3.513) 3.954 6.954 ( -2.898 -0.808 4.116) 5.098 6.954 ( 2.898 -0.808 4.116) 5.098 7.145 ( -2.073 -0.843 8.757) 9.039 7.145 ( 2.073 -0.843 8.757) 9.039 7.232 ( -3.371 -1.133 3.922) 5.294 7.232 ( 3.371 -1.133 3.922) 5.294 7.309 ( -1.226 4.440 6.751) 8.173 7.309 ( 1.226 4.440 6.751) 8.173 7.415 ( -1.036 -3.626 2.695) 4.636 7.415 ( 1.036 -3.626 2.695) 4.636 7.643 ( -1.214 -0.932 0.343) 1.569 7.643 ( 1.214 -0.932 0.343) 1.569 7.704 ( -2.172 1.478 1.607) 3.079 7.704 ( 2.172 1.478 1.607) 3.079 7.813 ( -2.950 -1.013 3.973) 5.052 7.813 ( 2.950 -1.013 3.973) 5.052 7.924 ( -0.486 0.772 8.711) 8.759 7.924 ( 0.486 0.772 8.711) 8.759 8.018 ( -0.198 4.492 -1.714) 4.812 8.018 ( 0.198 4.492 -1.714) 4.812 8.359 ( -1.682 -5.163 5.604) 7.803 8.359 ( 1.682 -5.163 5.604) 7.803 8.436 ( -1.958 1.425 -2.768) 3.678 8.436 ( 1.958 1.425 -2.768) 3.678 8.499 ( -1.219 -5.756 -4.299) 7.287 8.499 ( 1.219 -5.756 -4.299) 7.287 8.764 ( -1.284 3.747 -6.981) 8.027 8.764 ( 1.284 3.747 -6.981) 8.027 8.844 ( -1.155 -2.442 -6.705) 7.229 8.844 ( 1.155 -2.442 -6.705) 7.229 9.036 ( -2.038 5.775 -8.387) 10.385 9.036 ( 2.038 5.775 -8.387) 10.385 9.405 ( -1.118 -1.974 -1.966) 3.002 9.405 ( 1.118 -1.974 -1.966) 3.002 10.785 ( -0.125 -0.130 -2.049) 2.057 10.785 ( 0.125 -0.130 -2.049) 2.057 11.564 ( -0.434 0.165 -2.168) 2.218 11.564 ( 0.434 0.165 -2.168) 2.218 ======================= Grid point 45 (19/42) ======================= q-point: ( 0.00 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( 0.000 0.000 20.573) 20.573 1.524 ( 0.000 0.000 21.693) 21.693 1.801 ( 0.000 0.000 13.364) 13.364 1.847 ( 0.000 0.000 10.050) 10.050 1.855 ( 0.000 0.000 12.071) 12.071 1.858 ( 0.000 0.000 9.139) 9.139 2.021 ( 0.000 0.000 4.049) 4.049 2.030 ( 0.000 0.000 7.262) 7.262 2.046 ( 0.000 0.000 9.008) 9.008 2.076 ( 0.000 0.000 5.664) 5.664 2.079 ( 0.000 0.000 10.705) 10.705 2.217 ( 0.000 0.000 9.086) 9.086 2.307 ( 0.000 0.000 6.170) 6.170 2.328 ( 0.000 0.000 9.931) 9.931 2.384 ( 0.000 0.000 3.833) 3.833 2.434 ( 0.000 0.000 1.220) 1.220 2.450 ( 0.000 0.000 7.468) 7.468 2.512 ( 0.000 0.000 -3.715) 3.715 2.526 ( 0.000 0.000 7.010) 7.010 2.623 ( 0.000 0.000 11.319) 11.319 2.640 ( 0.000 0.000 0.825) 0.825 2.693 ( 0.000 0.000 8.062) 8.062 2.809 ( 0.000 0.000 34.901) 34.901 2.879 ( 0.000 0.000 8.210) 8.210 2.903 ( 0.000 0.000 -2.030) 2.030 2.945 ( 0.000 0.000 -1.082) 1.082 3.048 ( 0.000 0.000 7.507) 7.507 3.127 ( 0.000 0.000 0.696) 0.696 3.170 ( 0.000 0.000 17.768) 17.768 3.218 ( 0.000 0.000 6.483) 6.483 3.256 ( 0.000 0.000 -0.010) 0.010 3.290 ( 0.000 0.000 17.721) 17.721 3.398 ( 0.000 0.000 26.261) 26.261 3.427 ( 0.000 0.000 -5.164) 5.164 3.610 ( 0.000 0.000 13.062) 13.062 3.619 ( 0.000 0.000 13.109) 13.109 3.668 ( 0.000 0.000 1.183) 1.183 3.686 ( 0.000 0.000 0.046) 0.046 3.774 ( 0.000 0.000 11.146) 11.146 3.789 ( 0.000 0.000 7.127) 7.127 3.792 ( 0.000 0.000 1.134) 1.134 3.826 ( 0.000 0.000 -0.902) 0.902 3.861 ( 0.000 0.000 1.967) 1.967 3.864 ( 0.000 0.000 16.098) 16.098 3.915 ( 0.000 0.000 -15.512) 15.512 4.177 ( 0.000 0.000 -3.789) 3.789 4.682 ( 0.000 0.000 -1.856) 1.856 4.768 ( 0.000 0.000 -3.412) 3.412 4.934 ( 0.000 0.000 -2.993) 2.993 5.022 ( 0.000 0.000 9.212) 9.212 5.023 ( 0.000 0.000 7.185) 7.185 5.036 ( 0.000 0.000 -3.649) 3.649 5.360 ( 0.000 0.000 -0.530) 0.530 5.370 ( 0.000 0.000 -4.108) 4.108 5.407 ( 0.000 0.000 -6.492) 6.492 5.423 ( 0.000 0.000 -1.168) 1.168 5.701 ( 0.000 0.000 -1.108) 1.108 5.724 ( 0.000 0.000 -0.546) 0.546 5.744 ( 0.000 0.000 1.758) 1.758 5.749 ( 0.000 0.000 0.143) 0.143 5.858 ( 0.000 0.000 1.923) 1.923 5.920 ( 0.000 0.000 -0.635) 0.635 5.953 ( 0.000 0.000 1.111) 1.111 5.955 ( 0.000 0.000 -0.457) 0.457 6.008 ( 0.000 0.000 -2.144) 2.144 6.019 ( 0.000 0.000 -2.883) 2.883 6.215 ( 0.000 0.000 0.358) 0.358 6.279 ( 0.000 0.000 -1.107) 1.107 6.381 ( 0.000 0.000 4.167) 4.167 6.441 ( 0.000 0.000 2.514) 2.514 6.448 ( 0.000 0.000 3.050) 3.050 6.506 ( 0.000 0.000 2.116) 2.116 6.540 ( 0.000 0.000 6.798) 6.798 6.541 ( 0.000 0.000 4.987) 4.987 6.550 ( 0.000 0.000 2.819) 2.819 6.607 ( 0.000 0.000 8.237) 8.237 6.730 ( 0.000 0.000 7.973) 7.973 6.756 ( 0.000 0.000 -1.830) 1.830 6.771 ( 0.000 0.000 1.932) 1.932 6.839 ( 0.000 0.000 5.467) 5.467 6.845 ( 0.000 0.000 3.735) 3.735 6.944 ( 0.000 0.000 6.454) 6.454 6.961 ( 0.000 0.000 10.251) 10.251 7.046 ( 0.000 0.000 3.552) 3.552 7.145 ( 0.000 0.000 3.821) 3.821 7.282 ( 0.000 0.000 -0.849) 0.849 7.307 ( 0.000 0.000 4.862) 4.862 7.357 ( 0.000 0.000 6.046) 6.046 7.432 ( 0.000 0.000 10.572) 10.572 7.505 ( 0.000 0.000 -0.121) 0.121 7.558 ( 0.000 0.000 7.370) 7.370 7.572 ( 0.000 0.000 -1.160) 1.160 7.629 ( 0.000 0.000 9.454) 9.454 7.633 ( 0.000 0.000 -2.117) 2.117 7.783 ( 0.000 0.000 0.884) 0.884 7.794 ( 0.000 0.000 1.141) 1.141 7.832 ( 0.000 0.000 0.951) 0.951 7.912 ( 0.000 0.000 4.704) 4.704 7.933 ( 0.000 0.000 -1.730) 1.730 7.946 ( 0.000 0.000 -0.447) 0.447 8.069 ( 0.000 0.000 7.894) 7.894 8.099 ( 0.000 0.000 5.004) 5.004 8.311 ( 0.000 0.000 -1.286) 1.286 8.332 ( 0.000 0.000 -5.447) 5.447 8.407 ( 0.000 0.000 -6.099) 6.099 8.460 ( 0.000 0.000 -9.838) 9.838 8.485 ( 0.000 0.000 3.499) 3.499 8.536 ( 0.000 0.000 -2.303) 2.303 8.643 ( 0.000 0.000 -10.340) 10.340 8.670 ( 0.000 0.000 0.494) 0.494 8.691 ( 0.000 0.000 -7.381) 7.381 8.696 ( 0.000 0.000 -5.284) 5.284 8.757 ( 0.000 0.000 -0.636) 0.636 8.923 ( 0.000 0.000 -3.314) 3.314 9.395 ( 0.000 0.000 -0.253) 0.253 9.408 ( 0.000 0.000 -1.725) 1.725 10.740 ( 0.000 0.000 -2.182) 2.182 10.751 ( 0.000 0.000 -2.161) 2.161 11.515 ( 0.000 0.000 -1.023) 1.023 11.528 ( 0.000 0.000 -1.830) 1.830 ======================= Grid point 46 (20/42) ======================= q-point: ( 0.25 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( 4.335 0.000 19.695) 20.167 1.576 ( 5.659 0.000 20.187) 20.966 1.778 ( -6.682 0.000 13.113) 14.717 1.795 ( -0.966 0.000 12.661) 12.698 1.858 ( 0.297 0.000 9.592) 9.596 1.866 ( 1.169 0.000 11.633) 11.691 1.969 ( -3.999 0.000 9.260) 10.087 1.969 ( -3.205 0.000 6.530) 7.274 2.038 ( -3.047 0.000 11.942) 12.325 2.084 ( 2.728 0.000 5.113) 5.795 2.150 ( -2.687 0.000 7.065) 7.559 2.160 ( -2.863 0.000 8.746) 9.203 2.268 ( 4.039 0.000 8.358) 9.283 2.288 ( -4.313 0.000 4.331) 6.112 2.412 ( 3.130 0.000 4.191) 5.230 2.415 ( 0.230 0.000 4.342) 4.348 2.454 ( -4.119 0.000 6.664) 7.834 2.462 ( -2.158 0.000 3.745) 4.323 2.595 ( 0.742 0.000 1.778) 1.927 2.676 ( 6.889 0.000 2.430) 7.305 2.714 ( 7.842 0.000 6.679) 10.301 2.743 ( 4.722 0.000 0.376) 4.737 2.835 ( -5.892 0.000 -1.486) 6.077 2.900 ( 9.293 0.000 33.960) 35.209 2.925 ( 3.242 0.000 8.541) 9.136 2.949 ( 1.182 0.000 3.283) 3.489 3.070 ( -5.143 0.000 0.175) 5.146 3.099 ( 2.144 0.000 8.518) 8.783 3.166 ( -1.260 0.000 14.808) 14.862 3.200 ( -0.072 0.000 6.645) 6.645 3.210 ( -3.889 0.000 0.495) 3.920 3.265 ( -2.008 0.000 17.544) 17.658 3.326 ( -3.978 0.000 17.461) 17.909 3.472 ( -5.371 0.000 5.266) 7.522 3.539 ( -4.329 0.000 15.850) 16.431 3.580 ( -2.260 0.000 8.402) 8.700 3.646 ( -0.275 0.000 13.250) 13.253 3.695 ( -2.807 0.000 2.957) 4.077 3.704 ( 1.118 0.000 5.427) 5.541 3.730 ( -2.236 0.000 7.651) 7.971 3.820 ( 0.429 0.000 4.803) 4.822 3.846 ( 0.529 0.000 1.863) 1.936 3.916 ( 7.791 0.000 -1.284) 7.896 3.933 ( 2.570 0.000 -11.903) 12.177 3.974 ( 3.327 0.000 3.198) 4.615 4.150 ( -3.010 0.000 -4.066) 5.059 4.727 ( 3.966 0.000 -2.061) 4.470 4.784 ( 1.226 0.000 -3.422) 3.635 4.937 ( 0.483 0.000 -3.002) 3.041 5.006 ( -2.017 0.000 0.239) 2.031 5.022 ( -0.124 0.000 7.421) 7.422 5.026 ( -0.487 0.000 5.142) 5.165 5.356 ( -0.335 0.000 -1.176) 1.223 5.374 ( 0.318 0.000 -3.841) 3.854 5.382 ( -1.803 0.000 -5.002) 5.317 5.411 ( -1.126 0.000 -1.687) 2.029 5.718 ( 0.739 0.000 0.528) 0.908 5.742 ( -0.271 0.000 1.614) 1.636 5.750 ( 2.304 0.000 -1.190) 2.593 5.757 ( 0.697 0.000 0.321) 0.768 5.885 ( 3.647 0.000 1.482) 3.937 5.921 ( 0.391 0.000 -0.702) 0.804 5.955 ( -0.229 0.000 0.579) 0.622 6.003 ( 4.783 0.000 0.742) 4.841 6.026 ( 4.241 0.000 -2.479) 4.912 6.072 ( 3.566 0.000 -1.766) 3.979 6.155 ( -5.787 0.000 0.891) 5.855 6.240 ( -4.089 0.000 -0.430) 4.112 6.286 ( -7.842 0.000 0.336) 7.849 6.309 ( -10.043 0.000 3.386) 10.598 6.488 ( 1.972 0.000 3.972) 4.434 6.488 ( 0.378 0.000 3.054) 3.077 6.544 ( 0.798 0.000 4.709) 4.776 6.570 ( 3.944 0.000 7.383) 8.370 6.618 ( -2.671 0.000 1.493) 3.060 6.636 ( 3.990 0.000 4.421) 5.955 6.717 ( 1.498 0.000 1.886) 2.409 6.733 ( 0.291 0.000 7.402) 7.408 6.765 ( -0.214 0.000 4.248) 4.253 6.836 ( -2.919 0.000 6.760) 7.363 6.921 ( -1.886 0.000 3.467) 3.946 6.930 ( 2.237 0.000 2.965) 3.714 6.961 ( 3.388 0.000 6.145) 7.017 7.091 ( 3.722 0.000 6.657) 7.627 7.165 ( 3.526 0.000 4.093) 5.403 7.210 ( -3.881 0.000 1.439) 4.139 7.356 ( 1.869 0.000 2.711) 3.293 7.382 ( 1.244 0.000 4.276) 4.453 7.428 ( -0.641 0.000 10.864) 10.882 7.478 ( -2.413 0.000 1.748) 2.979 7.559 ( -0.191 0.000 8.368) 8.370 7.571 ( -2.437 0.000 1.323) 2.773 7.607 ( 1.614 0.000 -3.451) 3.810 7.638 ( 0.827 0.000 6.700) 6.751 7.734 ( -3.766 0.000 2.334) 4.430 7.777 ( -3.271 0.000 0.471) 3.305 7.854 ( 1.143 0.000 0.420) 1.218 7.859 ( -1.752 0.000 1.207) 2.128 7.948 ( -0.629 0.000 2.942) 3.009 7.950 ( 0.835 0.000 -0.075) 0.839 8.090 ( 1.515 0.000 7.318) 7.473 8.100 ( 0.218 0.000 5.451) 5.456 8.312 ( 0.238 0.000 -2.551) 2.562 8.330 ( -0.229 0.000 -5.285) 5.290 8.420 ( 1.403 0.000 -6.140) 6.298 8.462 ( -0.056 0.000 -9.819) 9.819 8.497 ( 1.074 0.000 2.781) 2.982 8.529 ( -0.681 0.000 -0.398) 0.789 8.627 ( -1.173 0.000 -8.326) 8.409 8.636 ( -2.504 0.000 -6.849) 7.292 8.695 ( 2.107 0.000 -1.637) 2.669 8.750 ( 0.594 0.000 -2.902) 2.962 8.766 ( 2.840 0.000 -3.692) 4.658 8.896 ( -2.688 0.000 -3.264) 4.228 9.396 ( 0.097 0.000 -0.413) 0.424 9.405 ( -0.290 0.000 -1.456) 1.485 10.742 ( 0.129 0.000 -2.167) 2.170 10.749 ( -0.180 0.000 -2.162) 2.169 11.518 ( 0.314 0.000 -1.192) 1.233 11.528 ( -0.079 0.000 -1.806) 1.807 ======================= Grid point 47 (21/42) ======================= q-point: (-0.50 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( -6.947 0.000 17.190) 18.541 1.641 ( 6.947 0.000 17.190) 18.541 1.716 ( -7.624 0.000 16.019) 17.741 1.716 ( 7.624 0.000 16.019) 17.741 1.882 ( -1.021 0.000 8.419) 8.480 1.882 ( 1.021 0.000 8.419) 8.480 1.922 ( -0.327 0.000 10.950) 10.954 1.922 ( 0.327 0.000 10.950) 10.954 2.011 ( -2.677 0.000 10.978) 11.299 2.011 ( 2.677 0.000 10.978) 11.299 2.177 ( -6.069 0.000 4.626) 7.631 2.177 ( 6.069 0.000 4.626) 7.631 2.283 ( -5.972 0.000 4.801) 7.663 2.283 ( 5.972 0.000 4.801) 7.663 2.369 ( -2.358 0.000 7.185) 7.562 2.369 ( 2.358 0.000 7.185) 7.562 2.473 ( -0.002 0.000 5.114) 5.114 2.473 ( 0.002 0.000 5.114) 5.114 2.655 ( -5.529 0.000 0.064) 5.529 2.655 ( 5.529 0.000 0.064) 5.529 2.823 ( -0.764 0.000 0.917) 1.194 2.823 ( 0.764 0.000 0.917) 1.194 2.860 ( -6.380 0.000 1.641) 6.588 2.860 ( 6.380 0.000 1.641) 6.588 2.986 ( -3.356 0.000 7.218) 7.960 2.986 ( 3.356 0.000 7.218) 7.960 3.113 ( -4.860 0.000 13.478) 14.328 3.113 ( 4.860 0.000 13.478) 14.328 3.132 ( -2.532 0.000 12.973) 13.218 3.132 ( 2.532 0.000 12.973) 13.218 3.236 ( -4.791 0.000 14.276) 15.058 3.236 ( 4.791 0.000 14.276) 15.058 3.277 ( -5.015 0.000 16.954) 17.680 3.277 ( 5.015 0.000 16.954) 17.680 3.552 ( -1.021 0.000 4.428) 4.544 3.552 ( 1.021 0.000 4.428) 4.544 3.679 ( -2.901 0.000 9.934) 10.349 3.679 ( 2.901 0.000 9.934) 10.349 3.690 ( -1.622 0.000 9.055) 9.199 3.690 ( 1.622 0.000 9.055) 9.199 3.839 ( -1.294 0.000 0.648) 1.447 3.839 ( 1.294 0.000 0.648) 1.447 3.983 ( -1.744 0.000 -4.061) 4.419 3.983 ( 1.744 0.000 -4.061) 4.419 4.060 ( -6.674 0.000 -3.317) 7.453 4.060 ( 6.674 0.000 -3.317) 7.453 4.786 ( -1.596 0.000 -3.034) 3.428 4.786 ( 1.596 0.000 -3.034) 3.428 4.961 ( -2.234 0.000 -2.758) 3.549 4.961 ( 2.234 0.000 -2.758) 3.549 5.021 ( -0.099 0.000 7.783) 7.784 5.021 ( 0.099 0.000 7.783) 7.784 5.356 ( -0.569 0.000 -2.886) 2.942 5.356 ( 0.569 0.000 -2.886) 2.942 5.389 ( -1.075 0.000 -2.735) 2.939 5.389 ( 1.075 0.000 -2.735) 2.939 5.732 ( -0.720 0.000 1.072) 1.292 5.732 ( 0.720 0.000 1.072) 1.292 5.767 ( -0.217 0.000 0.345) 0.407 5.767 ( 0.217 0.000 0.345) 0.407 5.932 ( -0.389 0.000 -0.550) 0.674 5.932 ( 0.389 0.000 -0.550) 0.674 6.019 ( -7.613 0.000 1.414) 7.743 6.019 ( 7.613 0.000 1.414) 7.743 6.125 ( -5.656 0.000 2.858) 6.337 6.125 ( 5.656 0.000 2.858) 6.337 6.140 ( -7.061 0.000 -2.813) 7.601 6.140 ( 7.061 0.000 -2.813) 7.601 6.154 ( -2.406 0.000 -0.096) 2.408 6.154 ( 2.406 0.000 -0.096) 2.408 6.500 ( -0.421 0.000 3.780) 3.803 6.500 ( 0.421 0.000 3.780) 3.803 6.566 ( -1.860 0.000 0.955) 2.091 6.566 ( 1.860 0.000 0.955) 2.091 6.659 ( -2.953 0.000 8.159) 8.677 6.659 ( 2.953 0.000 8.159) 8.677 6.748 ( -2.291 0.000 8.360) 8.668 6.748 ( 2.291 0.000 8.360) 8.668 6.759 ( -1.978 0.000 1.851) 2.709 6.759 ( 1.978 0.000 1.851) 2.709 6.913 ( -0.812 0.000 1.772) 1.949 6.913 ( 0.812 0.000 1.772) 1.949 7.064 ( -5.539 0.000 6.237) 8.341 7.064 ( 5.539 0.000 6.237) 8.341 7.229 ( -1.202 0.000 2.117) 2.434 7.229 ( 1.202 0.000 2.117) 2.434 7.349 ( -0.197 0.000 5.142) 5.145 7.349 ( 0.197 0.000 5.142) 5.145 7.444 ( -1.390 0.000 5.190) 5.373 7.444 ( 1.390 0.000 5.190) 5.373 7.552 ( -0.393 0.000 5.649) 5.662 7.552 ( 0.393 0.000 5.649) 5.662 7.655 ( -0.083 0.000 1.102) 1.105 7.655 ( 0.083 0.000 1.102) 1.105 7.694 ( -2.745 0.000 1.717) 3.238 7.694 ( 2.745 0.000 1.717) 3.238 7.860 ( -0.453 0.000 0.434) 0.627 7.860 ( 0.453 0.000 0.434) 0.627 7.948 ( -0.659 0.000 2.523) 2.608 7.948 ( 0.659 0.000 2.523) 2.608 8.104 ( -0.026 0.000 6.415) 6.415 8.104 ( 0.026 0.000 6.415) 6.415 8.321 ( -0.654 0.000 -4.443) 4.491 8.321 ( 0.654 0.000 -4.443) 4.491 8.450 ( -1.342 0.000 -7.857) 7.971 8.450 ( 1.342 0.000 -7.857) 7.971 8.515 ( -0.776 0.000 1.519) 1.706 8.515 ( 0.776 0.000 1.519) 1.706 8.612 ( -0.053 0.000 -7.508) 7.508 8.612 ( 0.053 0.000 -7.508) 7.508 8.734 ( -1.734 0.000 -1.909) 2.579 8.734 ( 1.734 0.000 -1.909) 2.579 8.834 ( -3.732 0.000 -3.943) 5.429 8.834 ( 3.732 0.000 -3.943) 5.429 9.399 ( -0.290 0.000 -0.884) 0.930 9.399 ( 0.290 0.000 -0.884) 0.930 10.745 ( -0.231 0.000 -2.160) 2.172 10.745 ( 0.231 0.000 -2.160) 2.172 11.524 ( -0.322 0.000 -1.562) 1.595 11.524 ( 0.322 0.000 -1.562) 1.595 ======================= Grid point 50 (22/42) ======================= q-point: ( 0.00 0.33 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 0.000 2.511 19.890) 20.048 1.558 ( 0.000 1.630 19.896) 19.962 1.667 ( 0.000 -5.086 15.047) 15.883 1.727 ( 0.000 -7.094 14.992) 16.585 1.884 ( 0.000 0.011 11.419) 11.419 1.885 ( 0.000 -0.184 12.307) 12.309 2.027 ( 0.000 -0.524 5.592) 5.616 2.032 ( 0.000 -0.199 3.536) 3.542 2.068 ( 0.000 5.191 8.893) 10.297 2.085 ( 0.000 2.868 7.421) 7.956 2.213 ( 0.000 4.680 5.849) 7.491 2.213 ( 0.000 -1.737 6.039) 6.284 2.321 ( 0.000 -2.939 9.837) 10.267 2.346 ( 0.000 -0.963 5.821) 5.900 2.379 ( 0.000 1.481 8.901) 9.023 2.429 ( 0.000 7.035 7.361) 10.182 2.467 ( 0.000 -4.454 6.479) 7.862 2.516 ( 0.000 2.742 0.361) 2.765 2.540 ( 0.000 1.674 2.261) 2.813 2.563 ( 0.000 -1.643 3.322) 3.706 2.641 ( 0.000 -1.320 -0.592) 1.446 2.724 ( 0.000 2.842 5.720) 6.387 2.773 ( 0.000 -10.012 -2.870) 10.416 2.782 ( 0.000 -2.342 14.336) 14.526 2.958 ( 0.000 3.471 3.588) 4.992 3.006 ( 0.000 9.371 24.935) 26.638 3.032 ( 0.000 -1.099 8.878) 8.946 3.138 ( 0.000 1.937 8.147) 8.374 3.179 ( 0.000 -1.083 16.517) 16.553 3.240 ( 0.000 -2.755 11.144) 11.479 3.267 ( 0.000 0.490 14.535) 14.543 3.275 ( 0.000 -5.936 8.794) 10.610 3.371 ( 0.000 -1.852 22.986) 23.060 3.387 ( 0.000 -3.451 -2.166) 4.074 3.480 ( 0.000 6.094 4.910) 7.826 3.621 ( 0.000 -4.910 1.733) 5.207 3.700 ( 0.000 0.705 9.178) 9.205 3.713 ( 0.000 -0.076 12.025) 12.025 3.789 ( 0.000 1.195 -1.151) 1.659 3.791 ( 0.000 1.430 4.386) 4.613 3.842 ( 0.000 -0.335 -3.152) 3.170 3.850 ( 0.000 -1.155 8.244) 8.325 3.875 ( 0.000 1.679 4.537) 4.838 3.897 ( 0.000 4.924 3.033) 5.783 3.907 ( 0.000 2.577 -8.728) 9.100 4.072 ( 0.000 -8.121 -3.575) 8.873 4.767 ( 0.000 4.881 -2.194) 5.352 4.778 ( 0.000 1.104 -2.752) 2.965 4.890 ( 0.000 -1.066 -1.849) 2.135 4.962 ( 0.000 -4.884 -0.887) 4.963 5.047 ( 0.000 1.132 7.420) 7.506 5.054 ( 0.000 0.463 4.762) 4.784 5.360 ( 0.000 0.367 -2.080) 2.112 5.378 ( 0.000 -1.607 -4.294) 4.585 5.390 ( 0.000 1.269 -2.959) 3.220 5.413 ( 0.000 -0.952 -1.641) 1.898 5.724 ( 0.000 1.942 -1.722) 2.596 5.736 ( 0.000 0.757 -1.306) 1.509 5.781 ( 0.000 1.973 -0.965) 2.197 5.786 ( 0.000 2.427 -0.068) 2.428 5.840 ( 0.000 -0.895 2.977) 3.109 5.861 ( 0.000 -3.556 1.603) 3.901 5.955 ( 0.000 0.350 -0.668) 0.754 5.972 ( 0.000 -0.225 -0.686) 0.722 6.007 ( 0.000 -0.054 -1.034) 1.035 6.008 ( 0.000 -0.517 -1.255) 1.357 6.212 ( 0.000 0.638 -1.363) 1.505 6.253 ( 0.000 -2.563 -2.253) 3.412 6.389 ( 0.000 1.152 3.641) 3.819 6.421 ( 0.000 -1.590 2.955) 3.356 6.479 ( 0.000 2.551 3.182) 4.079 6.512 ( 0.000 -1.109 5.676) 5.783 6.528 ( 0.000 0.800 3.721) 3.806 6.545 ( 0.000 -0.531 5.497) 5.523 6.579 ( 0.000 1.205 3.922) 4.103 6.591 ( 0.000 -0.567 6.796) 6.820 6.728 ( 0.000 0.612 6.100) 6.130 6.734 ( 0.000 -0.420 2.633) 2.667 6.810 ( 0.000 2.822 5.248) 5.959 6.823 ( 0.000 -1.270 4.319) 4.502 6.828 ( 0.000 -1.751 3.386) 3.812 6.895 ( 0.000 -4.677 9.976) 11.018 7.023 ( 0.000 5.775 5.360) 7.879 7.068 ( 0.000 1.303 4.504) 4.689 7.132 ( 0.000 -0.179 2.446) 2.453 7.205 ( 0.000 -6.729 2.782) 7.281 7.376 ( 0.000 5.944 -1.786) 6.207 7.382 ( 0.000 2.431 2.428) 3.436 7.490 ( 0.000 3.894 9.332) 10.112 7.537 ( 0.000 1.112 4.712) 4.841 7.540 ( 0.000 -3.797 6.867) 7.847 7.557 ( 0.000 -1.674 6.853) 7.055 7.599 ( 0.000 1.567 0.150) 1.575 7.627 ( 0.000 -1.573 3.167) 3.536 7.776 ( 0.000 -3.300 0.474) 3.334 7.781 ( 0.000 -2.253 3.810) 4.426 7.816 ( 0.000 -0.364 0.968) 1.034 7.828 ( 0.000 -0.303 -1.539) 1.569 7.961 ( 0.000 1.882 -1.844) 2.635 7.983 ( 0.000 0.704 -0.752) 1.030 8.082 ( 0.000 1.211 6.756) 6.864 8.102 ( 0.000 -0.233 5.119) 5.124 8.296 ( 0.000 -0.404 -4.474) 4.492 8.329 ( 0.000 -4.157 -7.673) 8.727 8.391 ( 0.000 4.110 -1.491) 4.372 8.454 ( 0.000 -0.360 3.470) 3.489 8.493 ( 0.000 -2.196 1.541) 2.683 8.546 ( 0.000 -5.893 -1.202) 6.014 8.580 ( 0.000 3.906 -6.938) 7.962 8.621 ( 0.000 3.918 -6.065) 7.220 8.665 ( 0.000 -3.728 -6.329) 7.345 8.708 ( 0.000 -3.621 -4.300) 5.621 8.873 ( 0.000 8.350 -5.170) 9.821 8.962 ( 0.000 0.263 -5.689) 5.695 9.378 ( 0.000 -0.740 0.159) 0.757 9.390 ( 0.000 -1.444 -0.955) 1.731 10.741 ( 0.000 0.148 -2.219) 2.223 10.747 ( 0.000 -0.324 -2.208) 2.232 11.520 ( 0.000 0.426 -1.323) 1.390 11.527 ( 0.000 -0.188 -1.708) 1.718 ======================= Grid point 51 (23/42) ======================= q-point: ( 0.25 0.33 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( 4.965 3.082 18.698) 19.590 1.612 ( 5.585 1.862 18.200) 19.128 1.693 ( 2.141 -3.916 14.401) 15.076 1.748 ( 1.884 -5.663 14.137) 15.346 1.865 ( -3.231 1.930 12.084) 12.656 1.883 ( -0.420 -0.429 11.473) 11.488 1.944 ( -4.750 0.977 11.077) 12.092 1.975 ( -4.960 -0.247 8.008) 9.423 2.024 ( -1.401 -0.269 7.588) 7.721 2.114 ( -3.333 -4.686 7.989) 9.843 2.158 ( -3.418 4.534 7.703) 9.570 2.211 ( -9.108 2.484 8.482) 12.692 2.226 ( 1.756 3.365 4.620) 5.979 2.316 ( -3.851 -5.236 6.161) 8.955 2.373 ( 1.324 -1.595 7.274) 7.564 2.401 ( 1.497 -2.410 5.190) 5.915 2.463 ( 1.598 7.417 2.703) 8.054 2.555 ( 2.567 2.956 0.943) 4.027 2.619 ( 2.562 2.540 -1.745) 4.008 2.678 ( 8.133 -1.359 2.285) 8.556 2.693 ( 3.652 -1.250 3.248) 5.045 2.760 ( -1.532 -5.922 -1.344) 6.263 2.775 ( 4.610 2.341 7.409) 9.035 2.829 ( 5.432 -3.050 10.202) 11.953 2.945 ( -0.763 0.586 5.104) 5.194 2.986 ( -4.698 -2.608 4.364) 6.923 3.075 ( 7.196 10.301 27.367) 30.114 3.113 ( -1.703 0.879 6.897) 7.159 3.162 ( -2.128 -2.020 11.280) 11.656 3.219 ( -4.026 -0.469 9.660) 10.476 3.224 ( -2.579 -1.466 9.253) 9.717 3.282 ( 0.543 1.893 10.563) 10.745 3.350 ( -0.554 -1.513 20.284) 20.348 3.377 ( 1.063 -6.929 18.309) 19.606 3.504 ( -3.705 4.255 6.843) 8.869 3.593 ( -5.432 -0.431 9.861) 11.266 3.630 ( -2.268 -0.970 10.990) 11.264 3.670 ( -2.238 -2.661 9.265) 9.896 3.715 ( -2.878 1.109 3.346) 4.550 3.741 ( -2.468 -0.527 -0.516) 2.576 3.843 ( 0.731 1.797 -0.391) 1.979 3.863 ( 0.280 0.418 1.388) 1.477 3.935 ( 2.956 0.558 -5.952) 6.669 3.953 ( 4.077 -0.023 0.225) 4.083 3.983 ( 4.805 3.813 -1.648) 6.351 4.086 ( 0.582 -5.130 -4.569) 6.894 4.780 ( 1.719 3.185 -2.026) 4.147 4.801 ( 1.601 1.611 -2.435) 3.330 4.891 ( 0.199 -1.600 -1.852) 2.456 4.946 ( -1.710 -4.371 -1.358) 4.886 5.047 ( -0.014 1.145 7.272) 7.362 5.051 ( -0.207 0.765 5.631) 5.686 5.357 ( -0.241 0.296 -1.723) 1.764 5.368 ( -0.789 -0.724 -3.485) 3.646 5.390 ( -0.041 0.919 -3.495) 3.614 5.405 ( -0.697 -0.572 -2.425) 2.588 5.720 ( -0.123 0.746 0.627) 0.982 5.732 ( -0.530 -0.082 -0.051) 0.539 5.790 ( 0.850 2.058 -0.810) 2.369 5.798 ( 0.695 1.725 -1.118) 2.171 5.876 ( 3.979 -0.127 1.965) 4.439 5.899 ( 2.968 -1.859 0.362) 3.521 5.957 ( 0.189 0.756 0.368) 0.862 5.989 ( 2.416 -1.708 -0.258) 2.970 6.025 ( 2.948 0.650 -0.232) 3.028 6.049 ( 2.962 -1.714 -1.182) 3.620 6.173 ( -3.204 1.606 -1.318) 3.818 6.215 ( -3.544 -2.198 -1.820) 4.550 6.289 ( -8.434 1.149 2.616) 8.905 6.313 ( -9.770 -0.674 2.439) 10.093 6.503 ( 0.742 0.993 3.998) 4.185 6.505 ( 0.064 0.947 3.580) 3.703 6.558 ( 3.113 2.074 4.380) 5.760 6.572 ( 2.769 0.171 6.799) 7.343 6.589 ( 0.418 -1.496 4.143) 4.425 6.615 ( 3.616 -2.751 3.416) 5.684 6.725 ( -0.058 0.306 4.988) 4.998 6.729 ( -0.094 0.239 5.442) 5.448 6.789 ( -1.925 1.530 5.066) 5.631 6.821 ( -3.462 -1.462 6.941) 7.893 6.905 ( 2.595 -0.468 3.938) 4.739 6.917 ( 3.749 -1.091 4.040) 5.619 7.022 ( 0.376 5.235 4.802) 7.114 7.091 ( 1.803 -0.190 6.210) 6.469 7.144 ( 3.298 -0.897 2.759) 4.393 7.182 ( -0.215 -4.546 1.441) 4.773 7.372 ( -1.008 4.052 1.802) 4.548 7.412 ( 1.847 2.159 1.845) 3.388 7.445 ( -4.650 0.533 7.715) 9.023 7.476 ( -4.606 -1.521 3.045) 5.727 7.539 ( -0.392 -1.502 8.840) 8.975 7.556 ( -0.848 -1.051 6.917) 7.047 7.614 ( 1.859 0.448 0.719) 2.043 7.640 ( 0.913 -1.630 2.737) 3.314 7.713 ( -2.491 0.959 1.054) 2.870 7.763 ( -3.001 -1.221 0.770) 3.330 7.853 ( 3.165 -0.127 3.403) 4.649 7.872 ( 1.619 -0.004 0.395) 1.666 7.954 ( -0.024 2.420 -2.480) 3.466 7.970 ( -1.007 0.281 -1.459) 1.795 8.084 ( 0.294 0.176 6.680) 6.689 8.099 ( -0.298 -0.607 5.813) 5.852 8.310 ( 1.294 -0.143 -4.926) 5.095 8.335 ( 0.450 -3.161 -7.203) 7.879 8.396 ( 0.581 2.888 -1.549) 3.328 8.454 ( -0.096 0.158 1.976) 1.985 8.475 ( -1.826 -3.797 1.049) 4.342 8.508 ( -2.550 -3.746 -1.205) 4.688 8.606 ( 1.567 2.753 -6.305) 7.056 8.624 ( 0.292 3.211 -6.534) 7.287 8.692 ( 2.208 -2.662 -5.163) 6.215 8.718 ( 0.861 -3.257 -3.808) 5.084 8.875 ( 0.330 6.916 -5.285) 8.711 8.939 ( -2.194 1.046 -5.400) 5.922 9.380 ( 0.160 -0.802 0.035) 0.818 9.388 ( -0.197 -1.302 -0.731) 1.506 10.742 ( 0.020 0.061 -2.187) 2.188 10.745 ( -0.134 -0.280 -2.188) 2.210 11.522 ( 0.190 0.331 -1.413) 1.464 11.527 ( -0.001 -0.127 -1.710) 1.715 ======================= Grid point 52 (24/42) ======================= q-point: (-0.50 0.33 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( -5.439 2.315 15.707) 16.783 1.669 ( 5.439 2.315 15.707) 16.783 1.737 ( -5.884 1.276 13.766) 15.026 1.737 ( 5.884 1.276 13.766) 15.026 1.835 ( -3.838 -2.974 12.489) 13.400 1.835 ( 3.838 -2.974 12.489) 13.400 1.911 ( -0.688 -0.462 12.547) 12.575 1.911 ( 0.688 -0.462 12.547) 12.575 2.039 ( -3.802 -2.272 10.112) 11.040 2.039 ( 3.802 -2.272 10.112) 11.040 2.106 ( -0.851 0.866 7.014) 7.118 2.106 ( 0.851 0.866 7.014) 7.118 2.275 ( -2.402 -0.734 5.503) 6.049 2.275 ( 2.402 -0.734 5.503) 6.049 2.391 ( -1.502 -0.589 3.932) 4.250 2.391 ( 1.502 -0.589 3.932) 4.250 2.542 ( -4.537 5.402 1.861) 7.296 2.542 ( 4.537 5.402 1.861) 7.296 2.665 ( -3.721 -0.801 -0.581) 3.851 2.665 ( 3.721 -0.801 -0.581) 3.851 2.789 ( -0.291 -1.411 1.876) 2.365 2.789 ( 0.291 -1.411 1.876) 2.365 2.854 ( -4.848 0.984 3.841) 6.263 2.854 ( 4.848 0.984 3.841) 6.263 2.927 ( -2.786 -3.630 6.871) 8.255 2.927 ( 2.786 -3.630 6.871) 8.255 3.119 ( -2.161 0.205 7.703) 8.003 3.119 ( 2.161 0.205 7.703) 8.003 3.169 ( -1.073 -3.295 9.137) 9.772 3.169 ( 1.073 -3.295 9.137) 9.772 3.260 ( -8.646 8.410 20.420) 23.716 3.260 ( 8.646 8.410 20.420) 23.716 3.335 ( -3.847 3.473 21.060) 21.689 3.335 ( 3.847 3.473 21.060) 21.689 3.476 ( -7.170 -7.522 17.908) 20.705 3.476 ( 7.170 -7.522 17.908) 20.705 3.658 ( -3.267 0.128 4.238) 5.353 3.658 ( 3.267 0.128 4.238) 5.353 3.691 ( -2.534 -0.674 -0.066) 2.623 3.691 ( 2.534 -0.674 -0.066) 2.623 3.859 ( -0.742 1.175 2.127) 2.541 3.859 ( 0.742 1.175 2.127) 2.541 3.977 ( -1.099 -0.533 -3.738) 3.932 3.977 ( 1.099 -0.533 -3.738) 3.932 4.064 ( -3.173 0.304 -5.291) 6.177 4.064 ( 3.173 0.304 -5.291) 6.177 4.812 ( -0.921 2.154 -2.151) 3.180 4.812 ( 0.921 2.154 -2.151) 3.180 4.908 ( -1.854 -3.292 -1.672) 4.131 4.908 ( 1.854 -3.292 -1.672) 4.131 5.048 ( -0.118 1.103 6.758) 6.849 5.048 ( 0.118 1.103 6.758) 6.849 5.357 ( -0.285 0.067 -2.129) 2.149 5.357 ( 0.285 0.067 -2.129) 2.149 5.393 ( -0.464 0.245 -3.486) 3.525 5.393 ( 0.464 0.245 -3.486) 3.525 5.723 ( -0.364 -0.150 1.252) 1.312 5.723 ( 0.364 -0.150 1.252) 1.312 5.802 ( -0.294 1.652 -0.809) 1.863 5.802 ( 0.294 1.652 -0.809) 1.863 5.928 ( -0.940 -0.075 -0.354) 1.007 5.928 ( 0.940 -0.075 -0.354) 1.007 5.999 ( -3.540 -1.408 1.673) 4.161 5.999 ( 3.540 -1.408 1.673) 4.161 6.117 ( -2.442 -0.379 1.358) 2.820 6.117 ( 2.442 -0.379 1.358) 2.820 6.140 ( -2.270 -0.252 0.957) 2.476 6.140 ( 2.270 -0.252 0.957) 2.476 6.161 ( -1.777 0.557 -2.496) 3.114 6.161 ( 1.777 0.557 -2.496) 3.114 6.510 ( -0.385 0.493 3.296) 3.354 6.510 ( 0.385 0.493 3.296) 3.354 6.580 ( -0.959 0.937 2.773) 3.080 6.580 ( 0.959 0.937 2.773) 3.080 6.664 ( -2.322 0.419 8.258) 8.588 6.664 ( 2.322 0.419 8.258) 8.588 6.726 ( -1.163 -1.170 7.388) 7.570 6.726 ( 1.163 -1.170 7.388) 7.570 6.753 ( -1.412 -0.820 2.121) 2.676 6.753 ( 1.412 -0.820 2.121) 2.676 6.927 ( -0.836 1.008 1.693) 2.141 6.927 ( 0.836 1.008 1.693) 2.141 7.065 ( -3.179 0.034 6.491) 7.228 7.065 ( 3.179 0.034 6.491) 7.228 7.244 ( -3.440 1.177 2.097) 4.197 7.244 ( 3.440 1.177 2.097) 4.197 7.324 ( -4.269 -1.920 4.629) 6.583 7.324 ( 4.269 -1.920 4.629) 6.583 7.440 ( -0.546 0.073 3.680) 3.721 7.440 ( 0.546 0.073 3.680) 3.721 7.536 ( -0.606 -0.916 7.116) 7.200 7.536 ( 0.606 -0.916 7.116) 7.200 7.645 ( -1.228 -2.306 3.259) 4.177 7.645 ( 1.228 -2.306 3.259) 4.177 7.709 ( -2.378 2.882 0.082) 3.738 7.709 ( 2.378 2.882 0.082) 3.738 7.883 ( -0.200 -0.194 2.130) 2.148 7.883 ( 0.200 -0.194 2.130) 2.148 7.961 ( -0.408 2.396 -1.715) 2.975 7.961 ( 0.408 2.396 -1.715) 2.975 8.092 ( -0.484 -0.948 6.438) 6.525 8.092 ( 0.484 -0.948 6.438) 6.525 8.333 ( -0.866 -0.748 -5.951) 6.061 8.333 ( 0.866 -0.748 -5.951) 6.061 8.422 ( -2.341 -0.489 -2.045) 3.146 8.422 ( 2.341 -0.489 -2.045) 3.146 8.472 ( -1.259 -3.009 1.567) 3.618 8.472 ( 1.259 -3.009 1.567) 3.618 8.625 ( -0.376 2.919 -6.681) 7.301 8.625 ( 0.376 2.919 -6.681) 7.301 8.723 ( -0.715 -2.267 -3.930) 4.593 8.723 ( 0.715 -2.267 -3.930) 4.593 8.895 ( -2.025 3.503 -5.243) 6.622 8.895 ( 2.025 3.503 -5.243) 6.622 9.383 ( -0.239 -1.011 -0.300) 1.081 9.383 ( 0.239 -1.011 -0.300) 1.081 10.743 ( -0.118 -0.132 -2.164) 2.171 10.743 ( 0.118 -0.132 -2.164) 2.171 11.526 ( -0.159 0.087 -1.604) 1.614 11.526 ( 0.159 0.087 -1.604) 1.614 ======================= Grid point 60 (25/42) ======================= q-point: ( 0.00 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( 0.000 0.000 11.415) 11.415 1.880 ( 0.000 0.000 11.802) 11.802 1.996 ( 0.000 0.000 4.945) 4.945 2.010 ( 0.000 0.000 6.007) 6.007 2.053 ( 0.000 0.000 11.978) 11.978 2.080 ( 0.000 0.000 10.495) 10.495 2.084 ( 0.000 0.000 3.805) 3.805 2.165 ( 0.000 0.000 5.978) 5.978 2.196 ( 0.000 0.000 7.246) 7.246 2.197 ( 0.000 0.000 6.290) 6.290 2.288 ( 0.000 0.000 8.738) 8.738 2.377 ( 0.000 0.000 6.507) 6.507 2.406 ( 0.000 0.000 3.978) 3.978 2.407 ( 0.000 0.000 -4.518) 4.518 2.449 ( 0.000 0.000 2.551) 2.551 2.462 ( 0.000 0.000 1.058) 1.058 2.525 ( 0.000 0.000 9.275) 9.275 2.589 ( 0.000 0.000 5.605) 5.605 2.612 ( 0.000 0.000 -2.149) 2.149 2.660 ( 0.000 0.000 5.724) 5.724 2.749 ( 0.000 0.000 0.963) 0.963 2.809 ( 0.000 0.000 6.776) 6.776 2.811 ( 0.000 0.000 -5.963) 5.963 2.885 ( 0.000 0.000 -2.576) 2.576 2.959 ( 0.000 0.000 -3.766) 3.766 3.110 ( 0.000 0.000 0.356) 0.356 3.135 ( 0.000 0.000 0.907) 0.907 3.234 ( 0.000 0.000 -1.355) 1.355 3.284 ( 0.000 0.000 6.216) 6.216 3.307 ( 0.000 0.000 -1.321) 1.321 3.369 ( 0.000 0.000 6.347) 6.347 3.488 ( 0.000 0.000 -13.672) 13.672 3.501 ( 0.000 0.000 12.934) 12.934 3.587 ( 0.000 0.000 -14.673) 14.673 3.647 ( 0.000 0.000 16.210) 16.210 3.754 ( 0.000 0.000 7.639) 7.639 3.792 ( 0.000 0.000 6.535) 6.535 3.794 ( 0.000 0.000 9.573) 9.573 3.858 ( 0.000 0.000 9.242) 9.242 3.912 ( 0.000 0.000 6.409) 6.409 3.912 ( 0.000 0.000 18.477) 18.477 3.964 ( 0.000 0.000 11.701) 11.701 4.064 ( 0.000 0.000 15.479) 15.479 4.112 ( 0.000 0.000 15.609) 15.609 4.238 ( 0.000 0.000 19.167) 19.167 4.266 ( 0.000 0.000 11.985) 11.985 4.682 ( 0.000 0.000 2.164) 2.164 4.731 ( 0.000 0.000 0.070) 0.070 4.897 ( 0.000 0.000 -0.534) 0.534 5.002 ( 0.000 0.000 0.529) 0.529 5.163 ( 0.000 0.000 6.108) 6.108 5.174 ( 0.000 0.000 3.562) 3.562 5.291 ( 0.000 0.000 -5.069) 5.069 5.326 ( 0.000 0.000 2.238) 2.238 5.371 ( 0.000 0.000 1.338) 1.338 5.410 ( 0.000 0.000 0.443) 0.443 5.643 ( 0.000 0.000 -4.207) 4.207 5.691 ( 0.000 0.000 -4.797) 4.797 5.715 ( 0.000 0.000 -0.393) 0.393 5.766 ( 0.000 0.000 1.063) 1.063 5.900 ( 0.000 0.000 2.633) 2.633 5.926 ( 0.000 0.000 -2.004) 2.004 5.939 ( 0.000 0.000 -1.562) 1.562 5.974 ( 0.000 0.000 4.083) 4.083 6.015 ( 0.000 0.000 1.947) 1.947 6.029 ( 0.000 0.000 3.515) 3.515 6.207 ( 0.000 0.000 -0.466) 0.466 6.241 ( 0.000 0.000 -2.587) 2.587 6.462 ( 0.000 0.000 4.407) 4.407 6.483 ( 0.000 0.000 1.964) 1.964 6.490 ( 0.000 0.000 2.546) 2.546 6.524 ( 0.000 0.000 0.258) 0.258 6.594 ( 0.000 0.000 1.035) 1.035 6.613 ( 0.000 0.000 1.981) 1.981 6.681 ( 0.000 0.000 6.069) 6.069 6.709 ( 0.000 0.000 -2.727) 2.727 6.785 ( 0.000 0.000 7.889) 7.889 6.792 ( 0.000 0.000 0.641) 0.641 6.896 ( 0.000 0.000 5.867) 5.867 6.900 ( 0.000 0.000 1.961) 1.961 6.933 ( 0.000 0.000 7.019) 7.019 7.055 ( 0.000 0.000 4.453) 4.453 7.117 ( 0.000 0.000 2.997) 2.997 7.167 ( 0.000 0.000 8.797) 8.797 7.245 ( 0.000 0.000 -2.493) 2.493 7.246 ( 0.000 0.000 6.442) 6.442 7.358 ( 0.000 0.000 -5.323) 5.323 7.393 ( 0.000 0.000 4.365) 4.365 7.466 ( 0.000 0.000 -2.865) 2.865 7.510 ( 0.000 0.000 0.231) 0.231 7.564 ( 0.000 0.000 -4.474) 4.474 7.565 ( 0.000 0.000 -3.765) 3.765 7.652 ( 0.000 0.000 4.177) 4.177 7.821 ( 0.000 0.000 5.431) 5.431 7.839 ( 0.000 0.000 -0.117) 0.117 7.843 ( 0.000 0.000 3.627) 3.627 7.854 ( 0.000 0.000 4.512) 4.512 7.959 ( 0.000 0.000 6.094) 6.094 7.969 ( 0.000 0.000 0.897) 0.897 8.006 ( 0.000 0.000 7.199) 7.199 8.152 ( 0.000 0.000 0.450) 0.450 8.196 ( 0.000 0.000 4.565) 4.565 8.255 ( 0.000 0.000 -1.813) 1.813 8.258 ( 0.000 0.000 -9.012) 9.012 8.262 ( 0.000 0.000 -6.337) 6.337 8.286 ( 0.000 0.000 -0.767) 0.767 8.428 ( 0.000 0.000 -10.992) 10.992 8.467 ( 0.000 0.000 -2.787) 2.787 8.561 ( 0.000 0.000 -3.089) 3.089 8.595 ( 0.000 0.000 -4.515) 4.515 8.605 ( 0.000 0.000 4.040) 4.040 8.745 ( 0.000 0.000 4.579) 4.579 8.787 ( 0.000 0.000 2.807) 2.807 8.869 ( 0.000 0.000 -2.093) 2.093 9.394 ( 0.000 0.000 0.111) 0.111 9.397 ( 0.000 0.000 0.247) 0.247 10.700 ( 0.000 0.000 -1.804) 1.804 10.710 ( 0.000 0.000 -1.878) 1.878 11.497 ( 0.000 0.000 -0.704) 0.704 11.500 ( 0.000 0.000 -1.034) 1.034 ======================= Grid point 61 (26/42) ======================= q-point: ( 0.25 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 3.395 0.000 10.968) 11.482 1.905 ( 2.466 0.000 10.008) 10.307 1.978 ( -1.980 0.000 6.500) 6.795 1.983 ( -1.392 0.000 7.265) 7.397 2.051 ( -1.171 0.000 6.588) 6.692 2.068 ( 0.178 0.000 11.072) 11.073 2.115 ( 0.692 0.000 9.652) 9.677 2.130 ( -1.186 0.000 6.488) 6.596 2.177 ( -0.275 0.000 5.230) 5.238 2.247 ( -2.700 0.000 8.524) 8.941 2.262 ( 4.041 0.000 5.438) 6.775 2.332 ( -6.138 0.000 5.529) 8.261 2.343 ( -7.366 0.000 2.024) 7.639 2.404 ( 1.635 0.000 5.118) 5.373 2.464 ( 1.597 0.000 -0.658) 1.727 2.492 ( 2.691 0.000 3.977) 4.802 2.529 ( 2.890 0.000 6.712) 7.307 2.563 ( -6.368 0.000 1.148) 6.471 2.597 ( 0.863 0.000 1.761) 1.961 2.701 ( 4.967 0.000 -2.604) 5.608 2.733 ( 1.004 0.000 0.752) 1.254 2.791 ( -4.161 0.000 2.186) 4.701 2.843 ( 3.182 0.000 3.057) 4.412 2.944 ( 4.088 0.000 -3.075) 5.115 3.025 ( 5.042 0.000 -4.217) 6.573 3.076 ( -4.018 0.000 1.299) 4.223 3.095 ( -4.367 0.000 -0.099) 4.368 3.208 ( 2.926 0.000 -0.769) 3.025 3.254 ( -4.827 0.000 1.373) 5.018 3.305 ( -4.129 0.000 4.251) 5.926 3.398 ( 5.337 0.000 0.522) 5.362 3.480 ( -0.202 0.000 4.738) 4.742 3.486 ( 0.155 0.000 -8.616) 8.618 3.568 ( -2.408 0.000 5.766) 6.248 3.727 ( 4.399 0.000 15.620) 16.228 3.743 ( 1.418 0.000 5.578) 5.755 3.801 ( -0.111 0.000 7.838) 7.838 3.817 ( 2.606 0.000 1.685) 3.103 3.861 ( -2.212 0.000 10.081) 10.321 3.887 ( 2.286 0.000 10.063) 10.319 3.949 ( -1.427 0.000 15.217) 15.284 3.980 ( 2.734 0.000 10.409) 10.762 4.039 ( -5.268 0.000 16.370) 17.197 4.077 ( 1.019 0.000 15.110) 15.144 4.225 ( -1.420 0.000 16.910) 16.970 4.236 ( -2.756 0.000 12.363) 12.666 4.720 ( 3.082 0.000 1.726) 3.532 4.749 ( 1.398 0.000 0.283) 1.426 4.905 ( 0.976 0.000 -0.058) 0.977 4.981 ( -2.085 0.000 0.556) 2.158 5.166 ( 0.263 0.000 6.158) 6.164 5.174 ( -0.032 0.000 4.390) 4.390 5.294 ( 0.662 0.000 -3.477) 3.539 5.331 ( 0.621 0.000 1.470) 1.596 5.355 ( -1.640 0.000 0.789) 1.820 5.390 ( -1.886 0.000 0.400) 1.928 5.690 ( 2.932 0.000 -4.311) 5.213 5.698 ( 0.602 0.000 -4.420) 4.461 5.724 ( 2.060 0.000 -0.058) 2.061 5.774 ( 0.612 0.000 0.906) 1.093 5.919 ( 0.958 0.000 1.816) 2.054 5.935 ( 0.616 0.000 0.705) 0.936 5.957 ( 2.260 0.000 0.524) 2.320 6.018 ( 3.101 0.000 1.069) 3.280 6.025 ( 5.516 0.000 1.885) 5.829 6.082 ( 3.562 0.000 2.486) 4.344 6.149 ( -5.296 0.000 -0.696) 5.342 6.205 ( -3.832 0.000 -1.655) 4.174 6.345 ( -9.249 0.000 4.084) 10.110 6.364 ( -9.927 0.000 2.105) 10.148 6.521 ( 0.943 0.000 0.711) 1.181 6.532 ( 1.679 0.000 1.420) 2.198 6.605 ( -2.720 0.000 -0.482) 2.762 6.619 ( -3.651 0.000 1.641) 4.002 6.672 ( 2.327 0.000 0.087) 2.329 6.714 ( 5.297 0.000 3.926) 6.593 6.800 ( 0.476 0.000 0.793) 0.925 6.806 ( 3.837 0.000 6.692) 7.714 6.891 ( -1.405 0.000 7.750) 7.876 6.909 ( 0.512 0.000 1.289) 1.387 6.985 ( -0.832 0.000 2.227) 2.378 7.048 ( -6.369 0.000 7.048) 9.500 7.072 ( 3.967 0.000 4.858) 6.272 7.186 ( 1.069 0.000 0.256) 1.099 7.252 ( 0.721 0.000 5.140) 5.190 7.264 ( 3.486 0.000 5.036) 6.125 7.377 ( 0.057 0.000 -3.318) 3.318 7.421 ( 2.924 0.000 3.528) 4.582 7.470 ( -2.995 0.000 -2.065) 3.638 7.479 ( 1.581 0.000 -3.720) 4.042 7.582 ( 2.652 0.000 -0.100) 2.654 7.594 ( 1.078 0.000 -1.344) 1.723 7.612 ( -3.480 0.000 2.948) 4.561 7.761 ( -5.694 0.000 2.008) 6.038 7.842 ( 0.102 0.000 2.533) 2.535 7.850 ( -0.339 0.000 3.230) 3.247 7.872 ( 1.862 0.000 3.903) 4.324 7.930 ( -2.466 0.000 8.974) 9.307 7.962 ( 1.104 0.000 3.211) 3.395 8.017 ( -0.222 0.000 2.932) 2.941 8.167 ( 1.242 0.000 1.419) 1.886 8.198 ( -0.154 0.000 2.526) 2.530 8.256 ( 0.071 0.000 -1.534) 1.536 8.259 ( -0.243 0.000 -5.027) 5.033 8.268 ( 1.332 0.000 -7.372) 7.492 8.290 ( 0.313 0.000 -2.394) 2.415 8.426 ( 0.144 0.000 -10.333) 10.334 8.496 ( 2.411 0.000 -2.051) 3.165 8.513 ( -3.809 0.000 -4.972) 6.263 8.561 ( -1.151 0.000 0.891) 1.456 8.683 ( 4.520 0.000 -0.843) 4.598 8.748 ( 0.307 0.000 4.088) 4.099 8.785 ( -0.241 0.000 2.711) 2.721 8.845 ( -2.406 0.000 -1.771) 2.987 9.394 ( 0.002 0.000 0.148) 0.148 9.396 ( -0.082 0.000 0.240) 0.254 10.701 ( 0.131 0.000 -1.815) 1.819 10.709 ( -0.170 0.000 -1.869) 1.877 11.498 ( 0.076 0.000 -0.784) 0.788 11.500 ( -0.005 0.000 -1.025) 1.025 ======================= Grid point 62 (27/42) ======================= q-point: (-0.50 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( -4.012 0.000 9.008) 9.861 1.930 ( 4.012 0.000 9.008) 9.861 1.949 ( -1.398 0.000 6.706) 6.850 1.949 ( 1.398 0.000 6.706) 6.850 2.054 ( -1.412 0.000 11.192) 11.280 2.054 ( 1.412 0.000 11.192) 11.280 2.120 ( -0.385 0.000 7.781) 7.791 2.120 ( 0.385 0.000 7.781) 7.791 2.194 ( -3.140 0.000 6.491) 7.210 2.194 ( 3.140 0.000 6.491) 7.210 2.258 ( -3.650 0.000 5.274) 6.414 2.258 ( 3.650 0.000 5.274) 6.414 2.366 ( -5.588 0.000 3.643) 6.671 2.366 ( 5.588 0.000 3.643) 6.671 2.471 ( -0.233 0.000 2.382) 2.393 2.471 ( 0.233 0.000 2.382) 2.393 2.564 ( -0.180 0.000 4.256) 4.260 2.564 ( 0.180 0.000 4.256) 4.260 2.648 ( -5.187 0.000 -0.110) 5.189 2.648 ( 5.187 0.000 -0.110) 5.189 2.818 ( -5.545 0.000 -1.525) 5.751 2.818 ( 5.545 0.000 -1.525) 5.751 2.862 ( -7.386 0.000 0.313) 7.393 2.862 ( 7.386 0.000 0.313) 7.393 3.065 ( -1.093 0.000 -0.809) 1.360 3.065 ( 1.093 0.000 -0.809) 1.360 3.139 ( -6.004 0.000 0.239) 6.009 3.139 ( 6.004 0.000 0.239) 6.009 3.249 ( -1.857 0.000 -0.226) 1.871 3.249 ( 1.857 0.000 -0.226) 1.871 3.474 ( -1.967 0.000 -3.442) 3.964 3.474 ( 1.967 0.000 -3.442) 3.964 3.510 ( -2.884 0.000 6.883) 7.462 3.510 ( 2.884 0.000 6.883) 7.462 3.758 ( -3.226 0.000 12.274) 12.691 3.758 ( 3.226 0.000 12.274) 12.691 3.845 ( -0.388 0.000 5.521) 5.534 3.845 ( 0.388 0.000 5.521) 5.534 3.867 ( -7.255 0.000 13.904) 15.683 3.867 ( 7.255 0.000 13.904) 15.683 3.932 ( -2.471 0.000 10.372) 10.662 3.932 ( 2.471 0.000 10.372) 10.662 4.071 ( -2.671 0.000 11.651) 11.953 4.071 ( 2.671 0.000 11.651) 11.953 4.201 ( -0.130 0.000 15.505) 15.505 4.201 ( 0.130 0.000 15.505) 15.505 4.760 ( -0.734 0.000 0.712) 1.023 4.760 ( 0.734 0.000 0.712) 1.023 4.937 ( -2.316 0.000 0.600) 2.393 4.937 ( 2.316 0.000 0.600) 2.393 5.171 ( -0.251 0.000 5.748) 5.754 5.171 ( 0.251 0.000 5.748) 5.754 5.319 ( -1.887 0.000 -0.971) 2.122 5.319 ( 1.887 0.000 -0.971) 2.122 5.353 ( -1.777 0.000 0.539) 1.857 5.353 ( 1.777 0.000 0.539) 1.857 5.706 ( -0.064 0.000 -3.362) 3.363 5.706 ( 0.064 0.000 -3.362) 3.363 5.775 ( -1.157 0.000 0.288) 1.192 5.775 ( 1.157 0.000 0.288) 1.192 5.934 ( -0.883 0.000 0.976) 1.316 5.934 ( 0.883 0.000 0.976) 1.316 6.037 ( -5.697 0.000 0.883) 5.765 6.037 ( 5.697 0.000 0.883) 5.765 6.110 ( -5.534 0.000 -0.477) 5.554 6.110 ( 5.534 0.000 -0.477) 5.554 6.171 ( -0.069 0.000 2.749) 2.750 6.171 ( 0.069 0.000 2.749) 2.750 6.178 ( -2.098 0.000 1.246) 2.441 6.178 ( 2.098 0.000 1.246) 2.441 6.547 ( -0.951 0.000 1.200) 1.531 6.547 ( 0.951 0.000 1.200) 1.531 6.566 ( -0.775 0.000 -0.549) 0.950 6.566 ( 0.775 0.000 -0.549) 0.950 6.744 ( -3.032 0.000 0.305) 3.047 6.744 ( 3.032 0.000 0.305) 3.047 6.837 ( -3.343 0.000 6.191) 7.036 6.837 ( 3.343 0.000 6.191) 7.036 6.918 ( -6.443 0.000 7.649) 10.001 6.918 ( 6.443 0.000 7.649) 10.001 6.931 ( -2.305 0.000 0.190) 2.313 6.931 ( 2.305 0.000 0.190) 2.313 7.154 ( -3.836 0.000 2.007) 4.329 7.154 ( 3.836 0.000 2.007) 4.329 7.301 ( -3.024 0.000 5.213) 6.027 7.301 ( 3.024 0.000 5.213) 6.027 7.393 ( -4.661 0.000 -2.537) 5.307 7.393 ( 4.661 0.000 -2.537) 5.307 7.490 ( -3.024 0.000 3.331) 4.499 7.490 ( 3.024 0.000 3.331) 4.499 7.579 ( -1.832 0.000 -2.018) 2.725 7.579 ( 1.832 0.000 -2.018) 2.725 7.657 ( -4.831 0.000 2.271) 5.338 7.657 ( 4.831 0.000 2.271) 5.338 7.842 ( -0.208 0.000 0.093) 0.228 7.842 ( 0.208 0.000 0.093) 0.228 7.896 ( -1.206 0.000 10.260) 10.331 7.896 ( 1.206 0.000 10.260) 10.331 7.997 ( -1.835 0.000 1.435) 2.330 7.997 ( 1.835 0.000 1.435) 2.330 8.187 ( -0.867 0.000 1.541) 1.768 8.187 ( 0.867 0.000 1.541) 1.768 8.256 ( -0.027 0.000 -2.101) 2.101 8.256 ( 0.027 0.000 -2.101) 2.101 8.291 ( -0.508 0.000 -5.390) 5.414 8.291 ( 0.508 0.000 -5.390) 5.414 8.450 ( -2.613 0.000 -7.479) 7.922 8.450 ( 2.613 0.000 -7.479) 7.922 8.536 ( -1.686 0.000 -0.478) 1.753 8.536 ( 1.686 0.000 -0.478) 1.753 8.747 ( -1.296 0.000 1.454) 1.948 8.747 ( 1.296 0.000 1.454) 1.948 8.793 ( -2.180 0.000 0.399) 2.216 8.793 ( 2.180 0.000 0.399) 2.216 9.394 ( -0.070 0.000 0.208) 0.220 9.394 ( 0.070 0.000 0.208) 0.220 10.705 ( -0.215 0.000 -1.843) 1.856 10.705 ( 0.215 0.000 -1.843) 1.856 11.500 ( -0.065 0.000 -0.939) 0.942 11.500 ( 0.065 0.000 -0.939) 0.942 ======================= Grid point 65 (28/42) ======================= q-point: ( 0.00 0.33 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( 0.000 1.798 11.305) 11.447 1.899 ( 0.000 -2.852 7.034) 7.590 1.908 ( 0.000 0.590 14.348) 14.360 1.966 ( 0.000 -3.218 8.759) 9.331 2.073 ( 0.000 0.886 4.787) 4.868 2.088 ( 0.000 0.002 8.812) 8.812 2.125 ( 0.000 0.195 8.183) 8.185 2.143 ( 0.000 -2.507 6.711) 7.164 2.211 ( 0.000 4.665 5.390) 7.128 2.226 ( 0.000 2.060 6.527) 6.844 2.312 ( 0.000 -0.176 3.266) 3.271 2.322 ( 0.000 -3.023 4.882) 5.742 2.450 ( 0.000 2.488 4.086) 4.784 2.453 ( 0.000 3.502 0.731) 3.577 2.509 ( 0.000 4.677 1.643) 4.957 2.524 ( 0.000 4.193 -0.459) 4.218 2.539 ( 0.000 0.732 8.367) 8.398 2.560 ( 0.000 0.392 5.204) 5.218 2.571 ( 0.000 -2.746 0.771) 2.852 2.615 ( 0.000 -2.787 5.724) 6.366 2.671 ( 0.000 -6.296 2.316) 6.709 2.708 ( 0.000 -9.021 -0.948) 9.071 2.839 ( 0.000 2.951 3.459) 4.547 2.907 ( 0.000 -3.618 1.079) 3.775 2.973 ( 0.000 7.574 -1.134) 7.658 3.083 ( 0.000 -2.376 -2.836) 3.700 3.165 ( 0.000 2.140 -2.686) 3.434 3.246 ( 0.000 -4.941 -4.369) 6.596 3.284 ( 0.000 2.110 -2.075) 2.959 3.330 ( 0.000 -3.556 -1.844) 4.005 3.411 ( 0.000 5.459 4.914) 7.345 3.452 ( 0.000 6.218 2.313) 6.634 3.525 ( 0.000 -1.275 11.174) 11.247 3.565 ( 0.000 -2.232 -9.198) 9.465 3.722 ( 0.000 -1.314 6.367) 6.501 3.742 ( 0.000 5.229 6.896) 8.655 3.761 ( 0.000 -3.204 12.852) 13.245 3.776 ( 0.000 1.627 5.138) 5.389 3.823 ( 0.000 -3.859 4.463) 5.900 3.856 ( 0.000 -4.266 15.920) 16.482 3.990 ( 0.000 4.423 13.661) 14.359 4.002 ( 0.000 3.161 12.031) 12.440 4.072 ( 0.000 0.623 16.449) 16.461 4.107 ( 0.000 -1.128 15.837) 15.877 4.203 ( 0.000 -3.540 13.153) 13.621 4.205 ( 0.000 -2.450 17.282) 17.454 4.749 ( 0.000 3.760 0.952) 3.879 4.752 ( 0.000 1.682 0.443) 1.739 4.876 ( 0.000 -0.212 0.501) 0.544 4.945 ( 0.000 -4.818 0.445) 4.839 5.177 ( 0.000 0.927 5.117) 5.201 5.184 ( 0.000 0.398 3.907) 3.927 5.302 ( 0.000 0.867 -2.289) 2.448 5.318 ( 0.000 -0.644 0.795) 1.023 5.382 ( 0.000 0.891 1.132) 1.440 5.401 ( 0.000 -0.817 0.593) 1.010 5.656 ( 0.000 1.198 -4.395) 4.555 5.682 ( 0.000 -1.021 -4.372) 4.489 5.746 ( 0.000 2.368 -1.696) 2.913 5.773 ( 0.000 -0.019 -0.291) 0.292 5.900 ( 0.000 -0.098 1.893) 1.896 5.910 ( 0.000 -1.480 0.867) 1.715 5.933 ( 0.000 1.062 0.110) 1.068 5.963 ( 0.000 -1.323 1.891) 2.308 6.037 ( 0.000 0.648 3.450) 3.511 6.038 ( 0.000 1.010 3.007) 3.172 6.185 ( 0.000 -0.848 -1.080) 1.373 6.206 ( 0.000 -2.473 -2.216) 3.320 6.457 ( 0.000 0.164 3.555) 3.558 6.473 ( 0.000 -1.076 2.752) 2.955 6.515 ( 0.000 2.228 1.488) 2.680 6.542 ( 0.000 0.063 0.609) 0.612 6.604 ( 0.000 1.012 1.247) 1.606 6.617 ( 0.000 -0.056 1.605) 1.606 6.686 ( 0.000 1.388 5.714) 5.880 6.728 ( 0.000 -0.258 1.232) 1.259 6.759 ( 0.000 -0.484 5.016) 5.039 6.779 ( 0.000 -0.786 1.042) 1.305 6.890 ( 0.000 -0.775 2.748) 2.855 6.895 ( 0.000 -1.068 3.331) 3.498 6.986 ( 0.000 5.175 9.801) 11.084 7.097 ( 0.000 4.929 1.386) 5.120 7.102 ( 0.000 -5.603 9.782) 11.273 7.145 ( 0.000 2.178 2.188) 3.087 7.213 ( 0.000 -2.365 6.015) 6.463 7.255 ( 0.000 -8.019 2.448) 8.385 7.322 ( 0.000 4.751 -3.372) 5.826 7.355 ( 0.000 0.094 -3.136) 3.138 7.535 ( 0.000 -0.488 -3.954) 3.984 7.541 ( 0.000 4.071 -2.672) 4.870 7.585 ( 0.000 0.122 -2.580) 2.583 7.587 ( 0.000 0.825 -3.488) 3.584 7.618 ( 0.000 0.455 3.463) 3.493 7.729 ( 0.000 -6.010 1.587) 6.216 7.848 ( 0.000 0.652 4.718) 4.763 7.857 ( 0.000 0.157 4.107) 4.110 7.897 ( 0.000 2.030 5.656) 6.009 7.905 ( 0.000 -1.804 9.055) 9.233 7.957 ( 0.000 -2.406 4.098) 4.753 7.968 ( 0.000 -0.670 -0.369) 0.765 8.176 ( 0.000 1.634 -0.009) 1.634 8.192 ( 0.000 -1.266 -2.951) 3.211 8.197 ( 0.000 -0.721 3.696) 3.765 8.218 ( 0.000 -3.049 -1.927) 3.607 8.362 ( 0.000 6.060 -3.249) 6.877 8.370 ( 0.000 4.365 -8.586) 9.632 8.429 ( 0.000 -0.270 -6.947) 6.953 8.475 ( 0.000 -0.432 -2.053) 2.098 8.505 ( 0.000 -2.308 -1.714) 2.874 8.556 ( 0.000 -3.446 -4.032) 5.304 8.638 ( 0.000 3.320 4.502) 5.594 8.723 ( 0.000 -4.532 3.149) 5.518 8.824 ( 0.000 5.117 -0.026) 5.117 8.886 ( 0.000 -0.455 -2.140) 2.188 9.386 ( 0.000 -0.383 0.576) 0.692 9.389 ( 0.000 -0.550 0.560) 0.785 10.701 ( 0.000 0.100 -1.843) 1.846 10.706 ( 0.000 -0.353 -1.881) 1.913 11.499 ( 0.000 0.137 -0.798) 0.809 11.501 ( 0.000 0.010 -0.961) 0.961 ======================= Grid point 66 (29/42) ======================= q-point: ( 0.25 0.33 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( 2.866 1.344 10.170) 10.652 1.912 ( 1.294 -2.865 7.017) 7.689 1.926 ( 1.680 1.323 11.372) 11.571 1.965 ( -0.455 -2.094 7.733) 8.025 2.069 ( -0.534 0.988 7.372) 7.457 2.081 ( -0.429 0.133 9.929) 9.939 2.120 ( 0.023 0.539 8.442) 8.459 2.149 ( -0.419 -2.180 7.197) 7.531 2.166 ( -1.686 3.719 7.681) 8.699 2.255 ( 0.514 -3.483 5.562) 6.583 2.287 ( -3.172 2.221 5.532) 6.753 2.301 ( -0.750 0.143 3.313) 3.400 2.362 ( -7.962 2.670 5.229) 9.893 2.433 ( -2.384 -2.882 3.191) 4.917 2.460 ( -0.958 3.926 2.058) 4.535 2.493 ( 1.558 2.183 4.147) 4.939 2.528 ( -2.930 -3.007 4.400) 6.082 2.573 ( 1.170 -2.086 0.889) 2.552 2.591 ( 2.041 2.185 1.820) 3.500 2.672 ( 0.026 -4.920 -0.418) 4.938 2.711 ( 7.323 3.219 1.108) 8.076 2.795 ( 2.180 -1.548 2.791) 3.865 2.872 ( 0.874 2.047 1.064) 2.467 2.911 ( 4.495 -3.013 -1.576) 5.636 3.004 ( -5.271 -1.386 0.299) 5.458 3.007 ( 2.736 -1.443 1.142) 3.297 3.108 ( -3.669 3.392 -4.257) 6.564 3.223 ( -1.516 -4.961 -1.908) 5.527 3.275 ( -4.219 0.870 -1.756) 4.652 3.322 ( -3.804 -2.318 -0.677) 4.506 3.421 ( 3.704 6.604 -0.367) 7.581 3.490 ( 3.419 6.597 2.275) 7.770 3.515 ( 1.580 0.055 6.161) 6.361 3.625 ( 2.548 -2.935 -3.103) 4.974 3.702 ( -1.819 2.022 7.516) 7.993 3.747 ( 0.472 0.920 13.374) 13.414 3.785 ( 2.687 -2.499 7.094) 7.987 3.802 ( 1.744 -0.819 3.012) 3.576 3.838 ( -0.481 -1.930 17.796) 17.907 3.854 ( 2.740 -2.878 5.149) 6.504 3.980 ( -1.100 0.956 12.923) 13.005 3.998 ( -0.328 1.890 11.252) 11.414 4.021 ( -5.424 2.187 19.396) 20.259 4.131 ( 2.948 -0.523 16.046) 16.323 4.147 ( -4.294 -1.728 12.858) 13.665 4.213 ( -0.603 -2.876 15.133) 15.416 4.766 ( 1.860 2.732 0.997) 3.452 4.780 ( 1.984 2.442 0.736) 3.231 4.879 ( 0.386 -1.001 0.682) 1.271 4.930 ( -1.477 -4.148 0.594) 4.443 5.181 ( 0.391 1.019 5.390) 5.499 5.188 ( 0.245 0.537 4.928) 4.963 5.306 ( 0.579 0.932 -1.948) 2.236 5.323 ( 0.581 -0.634 0.241) 0.893 5.365 ( -1.583 0.832 0.665) 1.908 5.382 ( -1.756 -0.720 0.394) 1.938 5.688 ( 2.300 0.294 -3.625) 4.303 5.696 ( 1.159 -0.294 -3.572) 3.767 5.757 ( 1.413 2.097 -1.805) 3.107 5.780 ( 0.647 0.023 -0.486) 0.809 5.912 ( 0.728 -0.445 1.501) 1.727 5.918 ( 0.581 -1.171 1.254) 1.812 5.963 ( 2.953 1.027 0.888) 3.250 5.990 ( 4.032 -1.253 0.656) 4.272 6.054 ( 2.594 0.856 2.652) 3.807 6.070 ( 1.826 -0.937 2.914) 3.564 6.151 ( -2.434 0.803 -0.749) 2.671 6.181 ( -2.183 -1.807 -0.979) 2.999 6.351 ( -9.558 0.597 3.467) 10.184 6.363 ( -10.222 -0.397 2.349) 10.496 6.538 ( 0.441 0.956 0.543) 1.185 6.541 ( 0.804 0.521 1.039) 1.413 6.596 ( -1.465 0.879 0.351) 1.744 6.622 ( 0.955 -0.832 0.765) 1.479 6.703 ( 1.817 2.199 4.412) 5.254 6.736 ( 1.332 2.210 0.417) 2.614 6.763 ( 3.593 -3.355 6.327) 8.012 6.779 ( 0.063 -1.765 1.048) 2.053 6.922 ( 0.609 2.207 4.274) 4.849 6.944 ( -0.222 2.019 5.209) 5.591 6.974 ( -1.670 -0.130 3.354) 3.749 7.022 ( -6.198 -2.602 6.279) 9.199 7.094 ( 3.132 3.266 2.201) 5.032 7.192 ( 2.280 -3.561 0.413) 4.248 7.226 ( 2.480 -1.103 6.265) 6.827 7.240 ( 0.859 -1.093 6.807) 6.948 7.366 ( 1.545 2.191 -1.757) 3.205 7.402 ( 3.517 -0.078 -2.729) 4.453 7.488 ( -4.477 0.173 -1.688) 4.788 7.503 ( -1.700 -1.677 -2.599) 3.530 7.557 ( -0.271 0.389 -1.810) 1.871 7.574 ( -3.031 -2.113 0.882) 3.799 7.665 ( 3.110 4.683 1.038) 5.717 7.746 ( 0.021 -1.835 2.313) 2.952 7.844 ( -0.546 -0.966 4.796) 4.923 7.850 ( -0.510 -0.461 4.785) 4.834 7.897 ( 0.078 2.141 5.770) 6.154 7.920 ( -0.857 0.976 0.215) 1.317 7.929 ( 0.817 -1.313 7.572) 7.728 7.974 ( 0.218 -3.452 1.615) 3.817 8.174 ( 0.192 0.306 1.552) 1.594 8.187 ( -0.211 -1.528 -0.172) 1.552 8.208 ( 0.359 -0.180 -1.304) 1.364 8.220 ( 0.060 -2.467 -3.595) 4.360 8.362 ( 0.118 5.157 -3.570) 6.273 8.369 ( 0.014 4.507 -5.339) 6.987 8.426 ( -0.038 -0.290 -6.388) 6.394 8.476 ( -1.674 -3.481 -2.139) 4.416 8.503 ( 1.355 1.298 -2.917) 3.469 8.545 ( -0.781 -1.784 -2.055) 2.831 8.672 ( 2.737 0.877 2.499) 3.809 8.725 ( 0.126 -3.672 2.588) 4.494 8.823 ( 0.047 4.351 -0.134) 4.354 8.870 ( -1.619 0.124 -1.767) 2.400 9.387 ( 0.034 -0.383 0.560) 0.680 9.389 ( -0.046 -0.505 0.550) 0.748 10.701 ( 0.051 0.031 -1.837) 1.838 10.705 ( -0.100 -0.291 -1.865) 1.890 11.500 ( 0.047 0.114 -0.854) 0.863 11.501 ( 0.007 0.020 -0.973) 0.973 ======================= Grid point 67 (30/42) ======================= q-point: (-0.50 0.33 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( -2.322 -0.284 5.706) 6.167 1.925 ( 2.322 -0.284 5.706) 6.167 1.943 ( -0.137 -0.197 9.280) 9.283 1.943 ( 0.137 -0.197 9.280) 9.283 2.072 ( -0.650 0.782 11.238) 11.284 2.072 ( 0.650 0.782 11.238) 11.284 2.125 ( -0.666 0.148 8.649) 8.675 2.125 ( 0.666 0.148 8.649) 8.675 2.196 ( -4.442 0.519 5.562) 7.137 2.196 ( 4.442 0.519 5.562) 7.137 2.253 ( -0.578 -0.333 7.805) 7.834 2.253 ( 0.578 -0.333 7.805) 7.834 2.371 ( -4.257 0.070 3.232) 5.345 2.371 ( 4.257 0.070 3.232) 5.345 2.469 ( -1.808 0.781 3.538) 4.049 2.469 ( 1.808 0.781 3.538) 4.049 2.554 ( -2.662 -2.179 1.349) 3.695 2.554 ( 2.662 -2.179 1.349) 3.695 2.644 ( -3.035 0.562 -0.910) 3.218 2.644 ( 3.035 0.562 -0.910) 3.218 2.800 ( -3.494 -1.501 0.327) 3.817 2.800 ( 3.494 -1.501 0.327) 3.817 2.903 ( -5.843 4.362 0.935) 7.351 2.903 ( 5.843 4.362 0.935) 7.351 3.007 ( -3.133 -4.970 0.468) 5.894 3.007 ( 3.133 -4.970 0.468) 5.894 3.146 ( -6.009 2.061 -1.905) 6.632 3.146 ( 6.009 2.061 -1.905) 6.632 3.245 ( -2.697 -3.380 -1.430) 4.555 3.245 ( 2.697 -3.380 -1.430) 4.555 3.487 ( -2.373 5.573 2.233) 6.456 3.487 ( 2.373 5.573 2.233) 6.456 3.596 ( -4.404 2.653 0.408) 5.157 3.596 ( 4.404 2.653 0.408) 5.157 3.718 ( -2.759 -3.278 9.446) 10.372 3.718 ( 2.759 -3.278 9.446) 10.372 3.827 ( -0.209 -0.869 2.279) 2.448 3.827 ( 0.209 -0.869 2.279) 2.448 3.880 ( -3.844 -0.399 19.744) 20.119 3.880 ( 3.844 -0.399 19.744) 20.119 3.930 ( -1.794 0.890 12.084) 12.249 3.930 ( 1.794 0.890 12.084) 12.249 4.056 ( -4.746 -1.080 11.803) 12.767 4.056 ( 4.746 -1.080 11.803) 12.767 4.185 ( -2.345 -0.874 15.515) 15.715 4.185 ( 2.345 -0.874 15.515) 15.715 4.796 ( -0.670 2.739 0.819) 2.937 4.796 ( 0.670 2.739 0.819) 2.937 4.898 ( -1.677 -2.877 0.907) 3.452 4.898 ( 1.677 -2.877 0.907) 3.452 5.188 ( -0.247 0.913 5.812) 5.888 5.188 ( 0.247 0.913 5.812) 5.888 5.326 ( -1.265 0.491 -1.021) 1.697 5.326 ( 1.265 0.491 -1.021) 1.697 5.349 ( -1.221 -0.260 0.206) 1.266 5.349 ( 1.221 -0.260 0.206) 1.266 5.709 ( -0.076 0.231 -2.636) 2.647 5.709 ( 0.076 0.231 -2.636) 2.647 5.784 ( -0.676 0.451 -0.992) 1.283 5.784 ( 0.676 0.451 -0.992) 1.283 5.924 ( -0.436 -0.466 0.630) 0.896 5.924 ( 0.436 -0.466 0.630) 0.896 6.021 ( -2.576 -0.989 1.158) 2.992 6.021 ( 2.576 -0.989 1.158) 2.992 6.121 ( -2.235 0.607 -0.463) 2.362 6.121 ( 2.235 0.607 -0.463) 2.362 6.172 ( -4.167 0.044 3.254) 5.287 6.172 ( 4.167 0.044 3.254) 5.287 6.173 ( -4.423 -0.281 1.548) 4.694 6.173 ( 4.423 -0.281 1.548) 4.694 6.547 ( -0.279 0.080 1.046) 1.086 6.547 ( 0.279 0.080 1.046) 1.086 6.603 ( -1.902 2.471 -0.022) 3.118 6.603 ( 1.902 2.471 -0.022) 3.118 6.736 ( -1.966 -0.594 -1.115) 2.337 6.736 ( 1.966 -0.594 -1.115) 2.337 6.832 ( -3.094 -0.567 6.459) 7.184 6.832 ( 3.094 -0.567 6.459) 7.184 6.890 ( -4.551 -1.511 7.250) 8.693 6.890 ( 4.551 -1.511 7.250) 8.693 6.952 ( -1.261 1.248 1.174) 2.128 6.952 ( 1.261 1.248 1.174) 2.128 7.172 ( -3.305 0.993 2.653) 4.352 7.172 ( 3.305 0.993 2.653) 4.352 7.290 ( -2.396 -0.052 3.978) 4.644 7.290 ( 2.396 -0.052 3.978) 4.644 7.367 ( -4.933 -2.326 -1.291) 5.604 7.367 ( 4.933 -2.326 -1.291) 5.604 7.496 ( -3.954 1.002 1.776) 4.449 7.496 ( 3.954 1.002 1.776) 4.449 7.534 ( -2.113 -2.640 -1.347) 3.640 7.534 ( 2.113 -2.640 -1.347) 3.640 7.716 ( -2.572 3.709 2.058) 4.961 7.716 ( 2.572 3.709 2.058) 4.961 7.839 ( -0.389 -1.619 4.073) 4.400 7.839 ( 0.389 -1.619 4.073) 4.400 7.899 ( -0.430 0.985 5.395) 5.501 7.899 ( 0.430 0.985 5.395) 5.501 7.969 ( -1.431 -1.390 1.809) 2.693 7.969 ( 1.431 -1.390 1.809) 2.693 8.181 ( -0.542 -0.845 2.314) 2.522 8.181 ( 0.542 -0.845 2.314) 2.522 8.215 ( -0.662 -1.623 -5.457) 5.731 8.215 ( 0.662 -1.623 -5.457) 5.731 8.367 ( -0.316 4.602 -2.146) 5.088 8.367 ( 0.316 4.602 -2.146) 5.088 8.439 ( -1.617 -1.297 -5.274) 5.667 8.439 ( 1.617 -1.297 -5.274) 5.667 8.529 ( -1.080 -0.397 -1.940) 2.255 8.529 ( 1.080 -0.397 -1.940) 2.255 8.715 ( -1.527 -1.455 1.816) 2.783 8.715 ( 1.527 -1.455 1.816) 2.783 8.836 ( -1.549 2.005 -0.814) 2.661 8.836 ( 1.549 2.005 -0.814) 2.661 9.388 ( -0.060 -0.422 0.542) 0.690 9.388 ( 0.060 -0.422 0.542) 0.690 10.703 ( -0.108 -0.134 -1.840) 1.848 10.703 ( 0.108 -0.134 -1.840) 1.848 11.501 ( -0.033 0.061 -0.948) 0.950 11.501 ( 0.033 0.061 -0.948) 0.950 ======================= Grid point 75 (31/42) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( 0.000 0.000 -0.582) 0.582 1.921 ( 0.000 0.000 -3.486) 3.486 2.025 ( 0.000 0.000 -1.754) 1.754 2.055 ( 0.000 0.000 -2.493) 2.493 2.236 ( 0.000 0.000 4.316) 4.316 2.260 ( 0.000 0.000 10.853) 10.853 2.268 ( 0.000 0.000 8.362) 8.362 2.292 ( 0.000 0.000 8.894) 8.894 2.324 ( 0.000 0.000 6.810) 6.810 2.332 ( 0.000 0.000 6.052) 6.052 2.394 ( 0.000 0.000 3.343) 3.343 2.398 ( 0.000 0.000 2.139) 2.139 2.465 ( 0.000 0.000 2.288) 2.288 2.465 ( 0.000 0.000 1.813) 1.813 2.482 ( 0.000 0.000 0.779) 0.779 2.484 ( 0.000 0.000 1.335) 1.335 2.590 ( 0.000 0.000 -0.300) 0.300 2.617 ( 0.000 0.000 -1.792) 1.792 2.660 ( 0.000 0.000 2.065) 2.065 2.688 ( 0.000 0.000 -3.196) 3.196 2.704 ( 0.000 0.000 -4.125) 4.125 2.798 ( 0.000 0.000 -6.457) 6.457 2.813 ( 0.000 0.000 5.236) 5.236 2.858 ( 0.000 0.000 3.233) 3.233 2.969 ( 0.000 0.000 6.596) 6.596 3.093 ( 0.000 0.000 -5.078) 5.078 3.162 ( 0.000 0.000 1.629) 1.629 3.214 ( 0.000 0.000 -0.402) 0.402 3.277 ( 0.000 0.000 -10.993) 10.993 3.283 ( 0.000 0.000 -4.260) 4.260 3.295 ( 0.000 0.000 -1.838) 1.838 3.344 ( 0.000 0.000 3.516) 3.516 3.474 ( 0.000 0.000 -9.400) 9.400 3.514 ( 0.000 0.000 2.893) 2.893 3.773 ( 0.000 0.000 6.861) 6.861 3.912 ( 0.000 0.000 3.373) 3.373 3.964 ( 0.000 0.000 2.028) 2.028 3.993 ( 0.000 0.000 1.767) 1.767 4.033 ( 0.000 0.000 11.877) 11.877 4.135 ( 0.000 0.000 7.855) 7.855 4.148 ( 0.000 0.000 18.676) 18.676 4.269 ( 0.000 0.000 13.152) 13.152 4.350 ( 0.000 0.000 12.411) 12.411 4.393 ( 0.000 0.000 11.675) 11.675 4.537 ( 0.000 0.000 13.135) 13.135 4.561 ( 0.000 0.000 12.536) 12.536 4.763 ( 0.000 0.000 5.461) 5.461 4.778 ( 0.000 0.000 4.290) 4.290 4.910 ( 0.000 0.000 1.558) 1.558 5.039 ( 0.000 0.000 1.602) 1.602 5.171 ( 0.000 0.000 -0.771) 0.771 5.221 ( 0.000 0.000 -0.955) 0.955 5.236 ( 0.000 0.000 1.235) 1.235 5.395 ( 0.000 0.000 0.498) 0.498 5.450 ( 0.000 0.000 7.089) 7.089 5.459 ( 0.000 0.000 3.846) 3.846 5.563 ( 0.000 0.000 -3.238) 3.238 5.610 ( 0.000 0.000 -2.806) 2.806 5.710 ( 0.000 0.000 -0.109) 0.109 5.768 ( 0.000 0.000 -1.173) 1.173 5.896 ( 0.000 0.000 -0.666) 0.666 5.917 ( 0.000 0.000 -0.734) 0.734 5.960 ( 0.000 0.000 3.003) 3.003 6.026 ( 0.000 0.000 1.012) 1.012 6.070 ( 0.000 0.000 3.261) 3.261 6.113 ( 0.000 0.000 4.381) 4.381 6.190 ( 0.000 0.000 -2.140) 2.140 6.213 ( 0.000 0.000 0.974) 0.974 6.524 ( 0.000 0.000 2.193) 2.193 6.525 ( 0.000 0.000 0.063) 0.063 6.558 ( 0.000 0.000 4.998) 4.998 6.561 ( 0.000 0.000 4.232) 4.232 6.599 ( 0.000 0.000 -0.194) 0.194 6.626 ( 0.000 0.000 -0.205) 0.205 6.648 ( 0.000 0.000 -3.317) 3.317 6.739 ( 0.000 0.000 -0.202) 0.202 6.831 ( 0.000 0.000 3.277) 3.277 6.887 ( 0.000 0.000 2.435) 2.435 6.934 ( 0.000 0.000 1.569) 1.569 6.960 ( 0.000 0.000 2.263) 2.263 7.085 ( 0.000 0.000 5.109) 5.109 7.145 ( 0.000 0.000 5.111) 5.111 7.165 ( 0.000 0.000 2.288) 2.288 7.167 ( 0.000 0.000 -4.223) 4.223 7.212 ( 0.000 0.000 -6.924) 6.924 7.309 ( 0.000 0.000 4.131) 4.131 7.387 ( 0.000 0.000 7.392) 7.392 7.410 ( 0.000 0.000 -2.115) 2.115 7.460 ( 0.000 0.000 -5.674) 5.674 7.462 ( 0.000 0.000 -0.364) 0.364 7.465 ( 0.000 0.000 -5.297) 5.297 7.516 ( 0.000 0.000 2.641) 2.641 7.698 ( 0.000 0.000 1.459) 1.459 7.833 ( 0.000 0.000 -0.333) 0.333 7.847 ( 0.000 0.000 -1.613) 1.613 7.903 ( 0.000 0.000 2.797) 2.797 7.946 ( 0.000 0.000 3.736) 3.736 7.967 ( 0.000 0.000 -0.626) 0.626 8.085 ( 0.000 0.000 -1.492) 1.492 8.103 ( 0.000 0.000 5.643) 5.643 8.108 ( 0.000 0.000 -3.803) 3.803 8.156 ( 0.000 0.000 -7.912) 7.912 8.198 ( 0.000 0.000 -0.611) 0.611 8.213 ( 0.000 0.000 5.614) 5.614 8.258 ( 0.000 0.000 -3.582) 3.582 8.288 ( 0.000 0.000 1.002) 1.002 8.305 ( 0.000 0.000 3.729) 3.729 8.445 ( 0.000 0.000 0.460) 0.460 8.492 ( 0.000 0.000 -3.089) 3.089 8.525 ( 0.000 0.000 -2.422) 2.422 8.698 ( 0.000 0.000 4.184) 4.184 8.822 ( 0.000 0.000 3.031) 3.031 8.836 ( 0.000 0.000 -1.346) 1.346 8.841 ( 0.000 0.000 2.256) 2.256 9.399 ( 0.000 0.000 0.330) 0.330 9.406 ( 0.000 0.000 0.445) 0.445 10.671 ( 0.000 0.000 -1.120) 1.120 10.678 ( 0.000 0.000 -1.314) 1.314 11.486 ( 0.000 0.000 -0.442) 0.442 11.487 ( 0.000 0.000 -0.384) 0.384 ======================= Grid point 76 (32/42) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( 0.740 0.000 -1.770) 1.918 1.928 ( 0.602 0.000 -3.696) 3.745 2.027 ( 0.210 0.000 -1.843) 1.855 2.047 ( -0.750 0.000 -1.702) 1.860 2.224 ( -0.425 0.000 4.472) 4.492 2.228 ( -0.862 0.000 8.428) 8.472 2.276 ( -0.900 0.000 9.162) 9.206 2.293 ( -0.283 0.000 6.968) 6.973 2.308 ( -2.039 0.000 7.598) 7.867 2.358 ( 0.506 0.000 3.796) 3.830 2.375 ( 0.077 0.000 4.810) 4.811 2.385 ( -1.130 0.000 4.269) 4.416 2.412 ( -2.110 0.000 2.753) 3.468 2.472 ( -0.659 0.000 1.894) 2.006 2.501 ( 0.584 0.000 3.164) 3.217 2.537 ( -0.473 0.000 -1.251) 1.338 2.561 ( 1.778 0.000 2.455) 3.031 2.599 ( -0.977 0.000 -2.268) 2.469 2.628 ( -0.927 0.000 0.467) 1.038 2.685 ( -1.636 0.000 -3.140) 3.541 2.696 ( 2.896 0.000 0.262) 2.907 2.792 ( 0.242 0.000 -3.776) 3.784 2.888 ( 2.578 0.000 -0.613) 2.650 2.894 ( -0.954 0.000 2.415) 2.596 2.958 ( 1.550 0.000 2.501) 2.942 3.115 ( -2.944 0.000 1.719) 3.409 3.116 ( 2.730 0.000 -3.676) 4.578 3.167 ( -0.853 0.000 -0.158) 0.868 3.211 ( -5.201 0.000 -5.169) 7.332 3.286 ( -5.306 0.000 -3.541) 6.379 3.327 ( 2.318 0.000 -1.939) 3.022 3.390 ( 0.177 0.000 -5.142) 5.145 3.444 ( 8.105 0.000 0.820) 8.146 3.611 ( 1.739 0.000 -1.023) 2.018 3.812 ( 4.683 0.000 4.500) 6.494 3.908 ( -0.586 0.000 3.498) 3.546 3.937 ( -2.548 0.000 6.412) 6.900 3.968 ( -2.325 0.000 2.998) 3.794 4.039 ( 1.270 0.000 7.199) 7.310 4.129 ( -1.210 0.000 6.149) 6.267 4.173 ( 2.545 0.000 17.793) 17.974 4.277 ( 0.300 0.000 12.997) 13.001 4.361 ( -2.662 0.000 13.518) 13.778 4.369 ( 1.126 0.000 12.847) 12.896 4.508 ( -2.154 0.000 12.760) 12.941 4.530 ( -2.280 0.000 12.499) 12.705 4.791 ( 2.036 0.000 4.895) 5.302 4.802 ( 1.675 0.000 4.610) 4.905 4.931 ( 2.050 0.000 2.276) 3.063 5.018 ( -1.967 0.000 1.998) 2.804 5.184 ( 1.313 0.000 -0.440) 1.385 5.232 ( -0.506 0.000 0.863) 1.001 5.248 ( 2.721 0.000 -0.709) 2.812 5.370 ( -2.547 0.000 0.379) 2.575 5.445 ( -0.441 0.000 7.010) 7.024 5.453 ( -0.679 0.000 4.972) 5.018 5.607 ( 3.439 0.000 -3.523) 4.923 5.618 ( 0.980 0.000 -3.092) 3.243 5.722 ( 1.808 0.000 -0.052) 1.809 5.777 ( 0.688 0.000 -0.745) 1.014 5.933 ( 3.025 0.000 -0.391) 3.050 5.942 ( 1.557 0.000 0.151) 1.564 5.983 ( 2.732 0.000 2.213) 3.516 6.051 ( 3.001 0.000 0.395) 3.026 6.062 ( 0.932 0.000 2.810) 2.960 6.135 ( -4.465 0.000 -0.807) 4.537 6.146 ( 2.433 0.000 3.453) 4.224 6.204 ( -1.659 0.000 1.434) 2.193 6.397 ( -9.980 0.000 1.289) 10.063 6.427 ( -11.718 0.000 3.419) 12.207 6.533 ( 0.476 0.000 0.888) 1.007 6.562 ( -0.925 0.000 1.365) 1.649 6.588 ( -1.934 0.000 -0.242) 1.950 6.618 ( -3.088 0.000 -0.912) 3.220 6.657 ( 3.748 0.000 -0.935) 3.862 6.754 ( 0.842 0.000 -0.552) 1.006 6.837 ( 2.342 0.000 3.107) 3.891 6.914 ( 4.081 0.000 3.692) 5.503 6.926 ( 0.018 0.000 0.717) 0.717 6.965 ( -2.475 0.000 -0.417) 2.510 7.065 ( -4.887 0.000 5.895) 7.657 7.108 ( -1.989 0.000 -1.467) 2.471 7.136 ( 3.642 0.000 -0.523) 3.679 7.207 ( -3.449 0.000 3.135) 4.661 7.250 ( 1.781 0.000 -1.926) 2.623 7.347 ( 6.111 0.000 3.510) 7.047 7.381 ( -4.874 0.000 -4.880) 6.897 7.408 ( 0.637 0.000 0.479) 0.797 7.422 ( 4.220 0.000 2.743) 5.033 7.514 ( 3.361 0.000 3.772) 5.052 7.552 ( 1.578 0.000 -2.041) 2.579 7.563 ( 8.290 0.000 -1.160) 8.371 7.662 ( -3.173 0.000 2.042) 3.774 7.773 ( -5.351 0.000 -0.541) 5.379 7.862 ( -1.432 0.000 -0.098) 1.435 7.884 ( 2.022 0.000 0.143) 2.027 7.908 ( -3.740 0.000 2.460) 4.477 7.995 ( -0.410 0.000 -1.997) 2.039 8.075 ( 0.334 0.000 -1.076) 1.126 8.089 ( -0.296 0.000 4.814) 4.823 8.142 ( 2.003 0.000 -3.590) 4.111 8.159 ( -0.640 0.000 1.440) 1.576 8.188 ( -0.653 0.000 0.028) 0.653 8.230 ( 0.859 0.000 -6.331) 6.389 8.254 ( 1.624 0.000 1.020) 1.918 8.302 ( 1.022 0.000 1.597) 1.895 8.309 ( 0.434 0.000 3.830) 3.855 8.441 ( -4.401 0.000 -2.274) 4.954 8.473 ( 2.391 0.000 -0.269) 2.406 8.532 ( -0.148 0.000 -2.218) 2.223 8.718 ( 1.995 0.000 2.788) 3.428 8.809 ( -1.674 0.000 0.669) 1.803 8.831 ( -0.172 0.000 1.293) 1.304 8.838 ( -0.307 0.000 2.277) 2.297 9.399 ( 0.075 0.000 0.345) 0.353 9.404 ( -0.144 0.000 0.423) 0.447 10.672 ( 0.082 0.000 -1.157) 1.160 10.677 ( -0.140 0.000 -1.294) 1.301 11.486 ( 0.002 0.000 -0.453) 0.453 11.487 ( -0.019 0.000 -0.410) 0.411 ======================= Grid point 77 (33/42) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.935 ( -0.123 0.000 -3.549) 3.551 1.935 ( 0.123 0.000 -3.549) 3.551 2.033 ( -0.536 0.000 -1.438) 1.535 2.033 ( 0.536 0.000 -1.438) 1.535 2.226 ( -0.131 0.000 5.161) 5.163 2.226 ( 0.131 0.000 5.161) 5.163 2.274 ( -0.966 0.000 8.214) 8.271 2.274 ( 0.966 0.000 8.214) 8.271 2.298 ( -2.375 0.000 5.723) 6.197 2.298 ( 2.375 0.000 5.723) 6.197 2.394 ( -1.027 0.000 6.498) 6.578 2.394 ( 1.027 0.000 6.498) 6.578 2.421 ( -3.227 0.000 1.711) 3.653 2.421 ( 3.227 0.000 1.711) 3.653 2.510 ( -0.569 0.000 2.769) 2.827 2.510 ( 0.569 0.000 2.769) 2.827 2.608 ( -1.454 0.000 -2.029) 2.496 2.608 ( 1.454 0.000 -2.029) 2.496 2.640 ( -3.330 0.000 0.022) 3.330 2.640 ( 3.330 0.000 0.022) 3.330 2.781 ( -5.348 0.000 -2.659) 5.972 2.781 ( 5.348 0.000 -2.659) 5.972 2.854 ( -3.553 0.000 0.372) 3.573 2.854 ( 3.553 0.000 0.372) 3.573 3.053 ( -5.842 0.000 1.352) 5.997 3.053 ( 5.842 0.000 1.352) 5.997 3.150 ( -0.452 0.000 -3.206) 3.238 3.150 ( 0.452 0.000 -3.206) 3.238 3.192 ( -4.472 0.000 -1.356) 4.673 3.192 ( 4.472 0.000 -1.356) 4.673 3.378 ( -2.371 0.000 -3.579) 4.293 3.378 ( 2.371 0.000 -3.579) 4.293 3.573 ( -5.039 0.000 0.109) 5.040 3.573 ( 5.039 0.000 0.109) 5.040 3.897 ( -0.819 0.000 3.554) 3.647 3.897 ( 0.819 0.000 3.554) 3.647 3.913 ( -3.006 0.000 5.453) 6.227 3.913 ( 3.006 0.000 5.453) 6.227 4.084 ( -3.107 0.000 4.932) 5.829 4.084 ( 3.107 0.000 4.932) 5.829 4.236 ( -3.945 0.000 15.578) 16.070 4.236 ( 3.945 0.000 15.578) 16.070 4.359 ( -1.826 0.000 13.476) 13.599 4.359 ( 1.826 0.000 13.476) 13.599 4.497 ( -1.066 0.000 12.801) 12.845 4.497 ( 1.066 0.000 12.801) 12.845 4.816 ( -0.377 0.000 4.514) 4.530 4.816 ( 0.377 0.000 4.514) 4.530 4.975 ( -2.466 0.000 2.634) 3.608 4.975 ( 2.466 0.000 2.634) 3.608 5.213 ( -1.522 0.000 0.060) 1.523 5.213 ( 1.522 0.000 0.060) 1.523 5.310 ( -3.599 0.000 -0.016) 3.599 5.310 ( 3.599 0.000 -0.016) 3.599 5.441 ( -0.251 0.000 6.379) 6.384 5.441 ( 0.251 0.000 6.379) 6.384 5.636 ( -0.319 0.000 -3.046) 3.063 5.636 ( 0.319 0.000 -3.046) 3.063 5.773 ( -1.969 0.000 -0.488) 2.029 5.773 ( 1.969 0.000 -0.488) 2.029 5.956 ( -0.583 0.000 1.009) 1.165 5.956 ( 0.583 0.000 1.009) 1.165 6.057 ( -3.929 0.000 0.899) 4.030 6.057 ( 3.929 0.000 0.899) 4.030 6.105 ( -1.493 0.000 -0.124) 1.498 6.105 ( 1.493 0.000 -0.124) 1.498 6.199 ( -1.735 0.000 1.093) 2.050 6.199 ( 1.735 0.000 1.093) 2.050 6.238 ( -2.300 0.000 3.375) 4.084 6.238 ( 2.300 0.000 3.375) 4.084 6.552 ( -1.016 0.000 0.041) 1.017 6.552 ( 1.016 0.000 0.041) 1.017 6.567 ( -0.895 0.000 0.489) 1.020 6.567 ( 0.895 0.000 0.489) 1.020 6.727 ( -3.234 0.000 -1.623) 3.618 6.727 ( 3.234 0.000 -1.623) 3.618 6.912 ( -3.594 0.000 -0.661) 3.655 6.912 ( 3.594 0.000 -0.661) 3.655 6.954 ( -3.387 0.000 4.012) 5.251 6.954 ( 3.387 0.000 4.012) 5.251 7.031 ( -5.631 0.000 3.450) 6.604 7.031 ( 5.631 0.000 3.450) 6.604 7.171 ( -0.151 0.000 0.261) 0.302 7.171 ( 0.151 0.000 0.261) 0.302 7.298 ( -3.864 0.000 -4.754) 6.126 7.298 ( 3.864 0.000 -4.754) 6.126 7.416 ( -0.623 0.000 5.084) 5.122 7.416 ( 0.623 0.000 5.084) 5.122 7.524 ( -4.924 0.000 -0.707) 4.975 7.524 ( 4.924 0.000 -0.707) 4.975 7.587 ( -4.349 0.000 3.201) 5.400 7.587 ( 4.349 0.000 3.201) 5.400 7.702 ( -4.121 0.000 1.866) 4.524 7.702 ( 4.121 0.000 1.866) 4.524 7.830 ( -1.865 0.000 -0.788) 2.025 7.830 ( 1.865 0.000 -0.788) 2.025 7.951 ( -3.495 0.000 -2.847) 4.508 7.951 ( 3.495 0.000 -2.847) 4.508 8.086 ( -0.262 0.000 4.721) 4.728 8.086 ( 0.262 0.000 4.721) 4.728 8.156 ( -0.357 0.000 -2.227) 2.255 8.156 ( 0.357 0.000 -2.227) 2.255 8.202 ( -2.080 0.000 -2.297) 3.099 8.202 ( 2.080 0.000 -2.297) 3.099 8.313 ( -0.112 0.000 3.384) 3.386 8.313 ( 0.112 0.000 3.384) 3.386 8.344 ( -5.699 0.000 -2.098) 6.073 8.344 ( 5.699 0.000 -2.098) 6.073 8.514 ( -1.747 0.000 -1.253) 2.150 8.514 ( 1.747 0.000 -1.253) 2.150 8.765 ( -2.772 0.000 0.710) 2.862 8.765 ( 2.772 0.000 0.710) 2.862 8.832 ( -0.251 0.000 2.298) 2.312 8.832 ( 0.251 0.000 2.298) 2.312 9.401 ( -0.159 0.000 0.380) 0.412 9.401 ( 0.159 0.000 0.380) 0.412 10.674 ( -0.157 0.000 -1.234) 1.244 10.674 ( 0.157 0.000 -1.234) 1.244 11.486 ( -0.013 0.000 -0.450) 0.450 11.486 ( 0.013 0.000 -0.450) 0.450 ======================= Grid point 80 (34/42) ======================= q-point: ( 0.00 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( 0.000 0.271 -1.266) 1.294 1.923 ( 0.000 0.019 -2.801) 2.801 2.028 ( 0.000 0.383 -1.785) 1.825 2.042 ( 0.000 -0.908 -2.012) 2.207 2.212 ( 0.000 0.050 8.791) 8.791 2.245 ( 0.000 -2.374 7.998) 8.343 2.276 ( 0.000 0.252 5.595) 5.601 2.289 ( 0.000 -1.439 6.536) 6.692 2.328 ( 0.000 2.266 7.551) 7.884 2.342 ( 0.000 0.725 5.601) 5.648 2.373 ( 0.000 0.407 3.990) 4.010 2.407 ( 0.000 -2.785 3.508) 4.479 2.485 ( 0.000 3.839 1.946) 4.304 2.499 ( 0.000 2.201 1.286) 2.549 2.516 ( 0.000 2.296 -0.387) 2.329 2.528 ( 0.000 1.443 0.719) 1.613 2.576 ( 0.000 -0.762 -0.326) 0.829 2.588 ( 0.000 -1.941 -0.841) 2.116 2.672 ( 0.000 0.691 2.979) 3.058 2.687 ( 0.000 -0.899 0.799) 1.203 2.705 ( 0.000 1.023 -1.021) 1.445 2.762 ( 0.000 -3.973 3.735) 5.454 2.840 ( 0.000 3.616 -3.403) 4.965 2.878 ( 0.000 1.419 1.528) 2.085 2.970 ( 0.000 -0.680 1.921) 2.038 3.012 ( 0.000 -5.327 -3.329) 6.282 3.104 ( 0.000 -1.765 -2.731) 3.252 3.167 ( 0.000 -5.743 -3.008) 6.483 3.232 ( 0.000 2.942 -2.584) 3.916 3.279 ( 0.000 -1.813 -1.670) 2.465 3.365 ( 0.000 4.324 -5.612) 7.084 3.413 ( 0.000 0.012 -4.187) 4.187 3.532 ( 0.000 3.231 3.101) 4.478 3.565 ( 0.000 8.025 -3.198) 8.639 3.692 ( 0.000 -7.158 1.374) 7.289 3.787 ( 0.000 -8.887 -2.250) 9.168 3.930 ( 0.000 2.799 9.450) 9.856 3.991 ( 0.000 -1.300 7.311) 7.426 4.138 ( 0.000 2.108 15.722) 15.863 4.163 ( 0.000 0.775 12.470) 12.494 4.254 ( 0.000 7.724 11.069) 13.498 4.272 ( 0.000 2.254 11.922) 12.133 4.363 ( 0.000 1.079 12.194) 12.242 4.388 ( 0.000 -0.625 11.620) 11.637 4.467 ( 0.000 -4.535 12.177) 12.994 4.499 ( 0.000 -5.268 11.489) 12.639 4.800 ( 0.000 1.602 4.037) 4.344 4.805 ( 0.000 2.108 4.045) 4.561 4.907 ( 0.000 0.850 2.352) 2.501 4.975 ( 0.000 -4.676 1.702) 4.976 5.190 ( 0.000 1.428 -0.254) 1.451 5.211 ( 0.000 -0.502 0.615) 0.794 5.304 ( 0.000 4.332 0.538) 4.365 5.375 ( 0.000 -2.268 1.116) 2.528 5.445 ( 0.000 -0.100 5.422) 5.423 5.451 ( 0.000 -0.571 4.074) 4.114 5.574 ( 0.000 0.953 -3.516) 3.643 5.596 ( 0.000 -1.137 -3.634) 3.808 5.726 ( 0.000 1.439 -0.434) 1.503 5.756 ( 0.000 -1.223 -1.305) 1.788 5.901 ( 0.000 0.457 0.125) 0.474 5.911 ( 0.000 -0.457 0.076) 0.463 5.985 ( 0.000 2.053 3.059) 3.684 6.020 ( 0.000 -1.012 2.460) 2.660 6.093 ( 0.000 1.878 2.198) 2.890 6.115 ( 0.000 0.031 3.847) 3.847 6.171 ( 0.000 -1.186 -1.152) 1.653 6.183 ( 0.000 -2.087 0.927) 2.284 6.528 ( 0.000 -0.015 2.180) 2.180 6.530 ( 0.000 -0.276 3.381) 3.392 6.554 ( 0.000 0.737 2.683) 2.782 6.564 ( 0.000 0.022 1.979) 1.980 6.609 ( 0.000 0.911 -0.206) 0.934 6.623 ( 0.000 -0.279 -0.816) 0.862 6.693 ( 0.000 2.902 -2.178) 3.628 6.727 ( 0.000 -0.718 -0.601) 0.937 6.836 ( 0.000 0.653 3.807) 3.863 6.865 ( 0.000 -1.862 3.483) 3.949 6.940 ( 0.000 0.147 2.362) 2.367 6.950 ( 0.000 -0.858 2.368) 2.519 7.106 ( 0.000 1.147 -0.109) 1.153 7.152 ( 0.000 4.218 5.287) 6.764 7.165 ( 0.000 -0.204 0.834) 0.859 7.199 ( 0.000 -0.244 -6.219) 6.224 7.228 ( 0.000 -0.935 -2.385) 2.561 7.262 ( 0.000 -3.498 3.939) 5.268 7.354 ( 0.000 0.500 5.866) 5.887 7.363 ( 0.000 -0.846 2.824) 2.948 7.432 ( 0.000 -0.475 -5.104) 5.126 7.475 ( 0.000 -0.227 -4.847) 4.853 7.507 ( 0.000 0.527 -4.071) 4.105 7.515 ( 0.000 -2.863 -1.083) 3.061 7.672 ( 0.000 1.309 2.105) 2.479 7.743 ( 0.000 -4.822 0.081) 4.822 7.915 ( 0.000 3.194 0.482) 3.230 7.921 ( 0.000 1.267 3.000) 3.256 7.945 ( 0.000 0.339 2.859) 2.879 7.973 ( 0.000 -0.461 0.883) 0.996 8.077 ( 0.000 -0.639 5.435) 5.473 8.085 ( 0.000 -0.752 3.436) 3.518 8.098 ( 0.000 0.227 -2.448) 2.458 8.150 ( 0.000 -4.862 -3.708) 6.115 8.226 ( 0.000 2.111 -4.081) 4.595 8.226 ( 0.000 2.615 -5.927) 6.478 8.249 ( 0.000 2.180 2.996) 3.705 8.283 ( 0.000 -1.177 2.672) 2.920 8.382 ( 0.000 4.299 0.268) 4.307 8.449 ( 0.000 -0.860 -0.514) 1.002 8.472 ( 0.000 -0.580 -1.360) 1.478 8.501 ( 0.000 -2.004 -1.625) 2.580 8.721 ( 0.000 2.168 3.520) 4.134 8.778 ( 0.000 -3.179 1.949) 3.729 8.845 ( 0.000 1.771 1.494) 2.317 8.867 ( 0.000 0.047 -0.024) 0.052 9.398 ( 0.000 0.015 0.516) 0.516 9.402 ( 0.000 -0.326 0.551) 0.640 10.670 ( 0.000 0.030 -1.167) 1.167 10.674 ( 0.000 -0.303 -1.264) 1.300 11.487 ( 0.000 0.086 -0.426) 0.434 11.488 ( 0.000 0.056 -0.397) 0.401 ======================= Grid point 81 (35/42) ======================= q-point: ( 0.25 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( 0.483 0.137 -2.155) 2.213 1.928 ( 0.435 -0.136 -2.949) 2.984 2.027 ( -0.083 0.114 -1.698) 1.704 2.036 ( -0.495 -0.723 -1.440) 1.686 2.220 ( 0.987 0.743 7.180) 7.286 2.245 ( -0.726 -0.391 6.201) 6.256 2.263 ( 0.026 -0.014 6.428) 6.428 2.282 ( -0.920 -1.087 6.092) 6.257 2.320 ( -1.648 1.371 7.399) 7.703 2.354 ( -0.587 -1.315 5.246) 5.440 2.372 ( 1.143 0.950 4.379) 4.624 2.388 ( -0.776 -0.922 4.194) 4.364 2.441 ( -2.504 2.279 3.348) 4.762 2.463 ( -1.656 0.443 2.110) 2.719 2.521 ( -0.867 0.689 2.334) 2.584 2.540 ( -2.635 -0.813 -0.081) 2.758 2.571 ( 1.703 0.367 1.525) 2.315 2.582 ( 2.187 -0.298 -0.793) 2.345 2.642 ( -3.308 1.533 0.787) 3.730 2.675 ( -2.375 -1.013 -0.223) 2.592 2.749 ( 5.412 4.639 0.545) 7.149 2.819 ( -0.748 2.248 -3.567) 4.282 2.854 ( 4.222 -2.864 -0.049) 5.102 2.868 ( -0.783 -3.172 1.535) 3.610 2.963 ( 1.865 0.270 0.433) 1.934 3.038 ( 0.934 -6.318 -1.134) 6.487 3.065 ( -2.088 1.575 0.024) 2.615 3.138 ( -1.695 -3.695 -4.199) 5.844 3.225 ( -4.538 0.518 -2.371) 5.146 3.245 ( -2.545 -1.847 -4.836) 5.768 3.390 ( 2.033 5.478 -2.319) 6.286 3.441 ( 6.407 2.025 -3.358) 7.512 3.543 ( -1.436 6.098 -0.964) 6.338 3.603 ( 2.402 -1.188 -0.615) 2.749 3.751 ( 5.200 -4.695 0.862) 7.059 3.792 ( 1.756 -5.500 -0.091) 5.774 3.902 ( -2.137 0.999 7.631) 7.987 3.974 ( -3.130 -4.527 8.019) 9.726 4.107 ( -1.304 7.531 9.787) 12.417 4.202 ( 3.332 0.979 15.811) 16.188 4.216 ( -4.139 3.287 9.482) 10.856 4.269 ( 1.526 -1.525 12.633) 12.816 4.355 ( -2.836 1.099 13.477) 13.816 4.400 ( -2.562 2.189 11.494) 11.978 4.437 ( 2.113 -3.053 13.016) 13.535 4.506 ( 0.027 -3.715 12.641) 13.176 4.818 ( 1.698 2.036 3.689) 4.543 4.831 ( 1.649 1.659 3.753) 4.422 4.916 ( 0.979 -0.263 2.832) 3.008 4.965 ( -0.991 -3.925 2.276) 4.644 5.206 ( 1.587 1.645 -0.035) 2.286 5.231 ( 1.744 -0.550 0.910) 2.042 5.297 ( -0.586 3.646 -0.226) 3.700 5.356 ( -1.957 -1.724 0.425) 2.643 5.434 ( -0.822 -0.437 5.709) 5.784 5.441 ( -1.007 -0.850 4.642) 4.825 5.615 ( 3.376 0.601 -3.286) 4.749 5.621 ( 2.377 0.093 -2.846) 3.709 5.734 ( 1.074 1.133 -0.677) 1.701 5.762 ( 0.539 -1.346 -1.187) 1.874 5.932 ( 2.144 -0.054 0.587) 2.224 5.935 ( 1.775 -0.434 0.639) 1.936 5.994 ( 2.016 1.063 1.933) 2.988 6.019 ( 1.332 -1.305 1.680) 2.510 6.100 ( 0.035 1.281 1.568) 2.025 6.124 ( -2.145 -1.207 1.211) 2.743 6.156 ( 1.981 1.711 1.922) 3.248 6.191 ( 0.783 -1.250 1.848) 2.365 6.406 ( -10.462 0.742 1.921) 10.662 6.421 ( -11.108 -0.583 3.125) 11.554 6.548 ( 0.159 1.017 0.800) 1.304 6.563 ( -0.214 -0.297 1.172) 1.228 6.594 ( -1.079 1.388 -0.077) 1.760 6.625 ( 0.560 -0.763 -0.231) 0.975 6.688 ( -1.097 2.863 -2.027) 3.675 6.733 ( -0.313 -1.567 -1.343) 2.087 6.844 ( 2.475 1.015 4.252) 5.024 6.885 ( 2.952 -2.523 4.424) 5.886 6.950 ( 0.566 2.002 0.523) 2.145 6.977 ( -0.603 -0.031 -0.542) 0.811 7.076 ( -1.935 -0.184 2.196) 2.933 7.086 ( -3.104 -0.783 0.639) 3.265 7.131 ( 0.175 1.300 0.995) 1.647 7.194 ( -3.420 -2.511 1.385) 4.463 7.292 ( -0.014 3.520 -1.835) 3.969 7.320 ( 4.516 -1.121 -1.948) 5.044 7.362 ( 0.472 -0.204 1.567) 1.650 7.390 ( 2.034 -1.688 5.810) 6.383 7.422 ( 0.735 -0.759 -1.711) 2.011 7.444 ( 1.778 -3.852 -2.633) 4.993 7.535 ( 2.849 0.813 -0.807) 3.071 7.576 ( 1.875 -3.779 -0.521) 4.251 7.686 ( 2.983 5.116 1.323) 6.068 7.769 ( 1.311 -2.276 0.311) 2.645 7.882 ( -1.664 0.758 0.939) 2.056 7.887 ( -3.717 0.828 1.525) 4.102 7.927 ( -1.744 2.272 1.307) 3.148 7.978 ( -0.487 -1.638 0.389) 1.752 8.080 ( -0.175 0.311 2.498) 2.523 8.086 ( 0.655 -0.332 4.768) 4.824 8.100 ( 0.453 -1.072 -0.092) 1.167 8.137 ( -1.148 -3.972 -3.881) 5.670 8.209 ( -0.772 1.925 -0.335) 2.101 8.224 ( -0.545 0.686 -2.026) 2.207 8.282 ( 2.895 1.970 -2.098) 4.082 8.300 ( 1.829 -0.108 0.607) 1.930 8.375 ( -0.863 3.541 0.165) 3.649 8.427 ( -3.006 -1.502 -1.930) 3.875 8.480 ( 1.771 0.971 0.059) 2.021 8.513 ( 0.496 -1.759 -1.144) 2.156 8.730 ( 0.943 1.369 2.752) 3.215 8.772 ( -0.670 -2.527 1.653) 3.093 8.843 ( -0.092 1.448 1.516) 2.099 8.859 ( -0.742 0.245 0.384) 0.871 9.398 ( 0.033 -0.030 0.513) 0.515 9.401 ( -0.087 -0.273 0.536) 0.608 10.671 ( 0.036 -0.012 -1.184) 1.185 10.673 ( -0.075 -0.248 -1.252) 1.279 11.487 ( -0.014 0.075 -0.440) 0.447 11.487 ( -0.023 0.053 -0.421) 0.425 ======================= Grid point 82 (36/42) ======================= q-point: (-0.50 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( -0.163 -0.144 -3.136) 3.143 1.932 ( 0.163 -0.144 -3.136) 3.143 2.028 ( -0.256 -0.309 -1.356) 1.414 2.028 ( 0.256 -0.309 -1.356) 1.414 2.237 ( -0.466 0.923 5.250) 5.350 2.237 ( 0.466 0.923 5.250) 5.350 2.266 ( -0.527 -1.022 5.234) 5.358 2.266 ( 0.527 -1.022 5.234) 5.358 2.309 ( -1.347 1.027 7.452) 7.642 2.309 ( 1.347 1.027 7.452) 7.642 2.401 ( -1.510 0.400 5.991) 6.191 2.401 ( 1.510 0.400 5.991) 6.191 2.426 ( -2.543 0.372 2.821) 3.817 2.426 ( 2.543 0.372 2.821) 3.817 2.509 ( -0.269 -0.051 1.688) 1.710 2.509 ( 0.269 -0.051 1.688) 1.710 2.608 ( -0.892 -0.085 -0.880) 1.256 2.608 ( 0.892 -0.085 -0.880) 1.256 2.619 ( -3.109 -1.345 1.264) 3.616 2.619 ( 3.109 -1.345 1.264) 3.616 2.796 ( -1.684 1.633 -1.918) 3.030 2.796 ( 1.684 1.633 -1.918) 3.030 2.896 ( -4.723 2.807 -0.327) 5.504 2.896 ( 4.723 2.807 -0.327) 5.504 3.000 ( -2.322 -4.710 0.858) 5.321 3.000 ( 2.322 -4.710 0.858) 5.321 3.103 ( -4.129 -0.934 -2.579) 4.957 3.103 ( 4.129 -0.934 -2.579) 4.957 3.180 ( -2.854 -1.586 -3.318) 4.656 3.180 ( 2.854 -1.586 -3.318) 4.656 3.466 ( -4.148 6.785 -2.721) 8.405 3.466 ( 4.148 6.785 -2.721) 8.405 3.573 ( -4.689 -2.059 -1.699) 5.396 3.573 ( 4.689 -2.059 -1.699) 5.396 3.848 ( -3.227 -2.007 2.260) 4.422 3.848 ( 3.227 -2.007 2.260) 4.422 3.875 ( -5.345 -2.594 6.385) 8.722 3.875 ( 5.345 -2.594 6.385) 8.722 4.132 ( -3.785 3.115 8.481) 9.796 4.132 ( 3.785 3.115 8.481) 9.796 4.279 ( -4.579 1.438 15.230) 15.969 4.279 ( 4.579 1.438 15.230) 15.969 4.326 ( -3.992 -1.324 12.483) 13.173 4.326 ( 3.992 -1.324 12.483) 13.173 4.490 ( -2.042 -0.638 13.302) 13.472 4.490 ( 2.042 -0.638 13.302) 13.472 4.842 ( -0.552 2.028 3.412) 4.007 4.842 ( 0.552 2.028 3.412) 4.007 4.941 ( -1.514 -2.413 3.076) 4.192 4.941 ( 1.514 -2.413 3.076) 4.192 5.239 ( -1.398 1.581 0.764) 2.244 5.239 ( 1.398 1.581 0.764) 2.244 5.310 ( -2.406 -0.060 -0.666) 2.497 5.310 ( 2.406 -0.060 -0.666) 2.497 5.427 ( -0.216 -0.873 5.565) 5.637 5.427 ( 0.216 -0.873 5.565) 5.637 5.651 ( -0.323 0.968 -2.298) 2.514 5.651 ( 0.323 0.968 -2.298) 2.514 5.762 ( -1.084 -0.758 -1.143) 1.748 5.762 ( 1.084 -0.758 -1.143) 1.748 5.949 ( -0.271 -0.353 1.488) 1.553 5.949 ( 0.271 -0.353 1.488) 1.553 6.049 ( -1.676 -0.626 1.579) 2.386 6.049 ( 1.676 -0.626 1.579) 2.386 6.108 ( -0.897 0.371 -0.984) 1.382 6.108 ( 0.897 0.371 -0.984) 1.382 6.197 ( -0.723 -0.113 1.092) 1.314 6.197 ( 0.723 -0.113 1.092) 1.314 6.257 ( -0.793 1.019 4.543) 4.723 6.257 ( 0.793 1.019 4.543) 4.723 6.562 ( -0.719 0.052 0.530) 0.895 6.562 ( 0.719 0.052 0.530) 0.895 6.593 ( -1.947 2.723 -0.627) 3.406 6.593 ( 1.947 2.723 -0.627) 3.406 6.704 ( -2.214 -1.872 -1.690) 3.356 6.704 ( 2.214 -1.872 -1.690) 3.356 6.904 ( -2.210 -0.787 0.885) 2.507 6.904 ( 2.210 -0.787 0.885) 2.507 6.987 ( -3.114 2.422 3.035) 4.977 6.987 ( 3.114 2.422 3.035) 4.977 7.015 ( -4.434 -0.884 4.271) 6.220 7.015 ( 4.434 -0.884 4.271) 6.220 7.164 ( -1.530 -0.706 -2.170) 2.747 7.164 ( 1.530 -0.706 -2.170) 2.747 7.290 ( -2.190 -0.363 -4.247) 4.792 7.290 ( 2.190 -0.363 -4.247) 4.792 7.406 ( -0.613 -0.708 5.550) 5.628 7.406 ( 0.613 -0.708 5.550) 5.628 7.461 ( -2.044 -2.959 -2.033) 4.131 7.461 ( 2.044 -2.959 -2.033) 4.131 7.583 ( -1.697 -0.474 2.989) 3.470 7.583 ( 1.697 -0.474 2.989) 3.470 7.765 ( -3.124 4.009 2.523) 5.674 7.765 ( 3.124 4.009 2.523) 5.674 7.834 ( -1.579 -0.145 -0.796) 1.774 7.834 ( 1.579 -0.145 -0.796) 1.774 7.943 ( -2.690 -0.786 -1.182) 3.042 7.943 ( 2.690 -0.786 -1.182) 3.042 8.088 ( -0.567 0.101 5.078) 5.110 8.088 ( 0.567 0.101 5.078) 5.110 8.115 ( -1.154 -2.187 -2.916) 3.823 8.115 ( 1.154 -2.187 -2.916) 3.823 8.209 ( -0.670 0.425 0.342) 0.864 8.209 ( 0.670 0.425 0.342) 0.864 8.332 ( -0.379 0.650 -2.801) 2.901 8.332 ( 0.379 0.650 -2.801) 2.901 8.365 ( -2.199 1.545 0.015) 2.688 8.365 ( 2.199 1.545 0.015) 2.688 8.509 ( -0.977 -0.369 -0.368) 1.108 8.509 ( 0.977 -0.369 -0.368) 1.108 8.753 ( -1.306 -0.620 1.615) 2.168 8.753 ( 1.306 -0.620 1.615) 2.168 8.846 ( -0.495 0.741 1.201) 1.495 8.846 ( 0.495 0.741 1.201) 1.495 9.399 ( -0.086 -0.146 0.516) 0.544 9.399 ( 0.086 -0.146 0.516) 0.544 10.672 ( -0.079 -0.123 -1.221) 1.229 10.672 ( 0.079 -0.123 -1.221) 1.229 11.487 ( -0.009 0.057 -0.450) 0.454 11.487 ( 0.009 0.057 -0.450) 0.454 ======================= Grid point 90 (37/42) ======================= q-point: ( 0.00 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( 0.000 0.000 -2.060) 2.060 1.864 ( 0.000 0.000 -2.945) 2.945 1.981 ( 0.000 0.000 -1.632) 1.632 1.987 ( 0.000 0.000 -2.467) 2.467 2.293 ( 0.000 0.000 2.601) 2.601 2.353 ( 0.000 0.000 -3.067) 3.067 2.403 ( 0.000 0.000 5.061) 5.061 2.423 ( 0.000 0.000 4.515) 4.515 2.435 ( 0.000 0.000 3.147) 3.147 2.449 ( 0.000 0.000 4.362) 4.362 2.471 ( 0.000 0.000 5.434) 5.434 2.476 ( 0.000 0.000 3.817) 3.817 2.477 ( 0.000 0.000 0.830) 0.830 2.488 ( 0.000 0.000 0.554) 0.554 2.492 ( 0.000 0.000 0.365) 0.365 2.515 ( 0.000 0.000 1.628) 1.628 2.567 ( 0.000 0.000 -1.748) 1.748 2.572 ( 0.000 0.000 -2.724) 2.724 2.597 ( 0.000 0.000 -3.828) 3.828 2.599 ( 0.000 0.000 -5.021) 5.021 2.673 ( 0.000 0.000 1.198) 1.198 2.739 ( 0.000 0.000 -3.917) 3.917 2.901 ( 0.000 0.000 2.850) 2.850 2.914 ( 0.000 0.000 1.443) 1.443 3.014 ( 0.000 0.000 0.369) 0.369 3.091 ( 0.000 0.000 -6.570) 6.570 3.104 ( 0.000 0.000 7.254) 7.254 3.207 ( 0.000 0.000 1.873) 1.873 3.225 ( 0.000 0.000 1.557) 1.557 3.241 ( 0.000 0.000 -4.439) 4.439 3.243 ( 0.000 0.000 -1.582) 1.582 3.292 ( 0.000 0.000 -7.107) 7.107 3.440 ( 0.000 0.000 5.350) 5.350 3.523 ( 0.000 0.000 -2.273) 2.273 3.887 ( 0.000 0.000 4.293) 4.293 3.938 ( 0.000 0.000 -0.728) 0.728 3.982 ( 0.000 0.000 0.659) 0.659 3.998 ( 0.000 0.000 -0.717) 0.717 4.206 ( 0.000 0.000 5.217) 5.217 4.237 ( 0.000 0.000 2.042) 2.042 4.400 ( 0.000 0.000 6.960) 6.960 4.435 ( 0.000 0.000 3.360) 3.360 4.530 ( 0.000 0.000 5.317) 5.317 4.548 ( 0.000 0.000 3.595) 3.595 4.721 ( 0.000 0.000 4.614) 4.614 4.724 ( 0.000 0.000 4.036) 4.036 4.864 ( 0.000 0.000 3.322) 3.322 4.866 ( 0.000 0.000 3.778) 3.778 4.944 ( 0.000 0.000 1.935) 1.935 5.010 ( 0.000 0.000 -3.766) 3.766 5.188 ( 0.000 0.000 2.247) 2.247 5.231 ( 0.000 0.000 -1.487) 1.487 5.278 ( 0.000 0.000 5.294) 5.294 5.371 ( 0.000 0.000 -3.201) 3.201 5.508 ( 0.000 0.000 0.599) 0.599 5.512 ( 0.000 0.000 -0.427) 0.427 5.569 ( 0.000 0.000 2.975) 2.975 5.590 ( 0.000 0.000 0.261) 0.261 5.712 ( 0.000 0.000 0.489) 0.489 5.734 ( 0.000 0.000 -1.697) 1.697 5.896 ( 0.000 0.000 0.398) 0.398 5.905 ( 0.000 0.000 -0.522) 0.522 6.007 ( 0.000 0.000 1.644) 1.644 6.027 ( 0.000 0.000 -0.547) 0.547 6.129 ( 0.000 0.000 2.273) 2.273 6.160 ( 0.000 0.000 -1.177) 1.177 6.189 ( 0.000 0.000 3.014) 3.014 6.224 ( 0.000 0.000 -0.432) 0.432 6.537 ( 0.000 0.000 1.323) 1.323 6.568 ( 0.000 0.000 1.876) 1.876 6.580 ( 0.000 0.000 -2.925) 2.925 6.589 ( 0.000 0.000 -0.553) 0.553 6.627 ( 0.000 0.000 0.746) 0.746 6.631 ( 0.000 0.000 1.636) 1.636 6.650 ( 0.000 0.000 3.782) 3.782 6.710 ( 0.000 0.000 -2.296) 2.296 6.886 ( 0.000 0.000 1.885) 1.885 6.905 ( 0.000 0.000 -0.141) 0.141 6.964 ( 0.000 0.000 1.713) 1.713 7.004 ( 0.000 0.000 2.509) 2.509 7.027 ( 0.000 0.000 -5.230) 5.230 7.076 ( 0.000 0.000 -4.612) 4.612 7.221 ( 0.000 0.000 3.309) 3.309 7.224 ( 0.000 0.000 3.813) 3.813 7.241 ( 0.000 0.000 3.292) 3.292 7.303 ( 0.000 0.000 -4.025) 4.025 7.368 ( 0.000 0.000 -3.083) 3.083 7.396 ( 0.000 0.000 0.464) 0.464 7.399 ( 0.000 0.000 -4.175) 4.175 7.404 ( 0.000 0.000 -0.154) 0.154 7.527 ( 0.000 0.000 5.835) 5.835 7.576 ( 0.000 0.000 1.256) 1.256 7.731 ( 0.000 0.000 2.166) 2.166 7.788 ( 0.000 0.000 -3.459) 3.459 7.837 ( 0.000 0.000 1.382) 1.382 7.914 ( 0.000 0.000 -5.500) 5.500 7.951 ( 0.000 0.000 1.911) 1.911 7.975 ( 0.000 0.000 -0.388) 0.388 8.035 ( 0.000 0.000 -1.613) 1.613 8.048 ( 0.000 0.000 -2.056) 2.056 8.103 ( 0.000 0.000 2.707) 2.707 8.145 ( 0.000 0.000 -0.791) 0.791 8.199 ( 0.000 0.000 0.531) 0.531 8.218 ( 0.000 0.000 -1.326) 1.326 8.300 ( 0.000 0.000 2.385) 2.385 8.314 ( 0.000 0.000 0.785) 0.785 8.375 ( 0.000 0.000 3.197) 3.197 8.434 ( 0.000 0.000 -2.854) 2.854 8.472 ( 0.000 0.000 1.671) 1.671 8.496 ( 0.000 0.000 -0.876) 0.876 8.766 ( 0.000 0.000 2.695) 2.695 8.808 ( 0.000 0.000 -1.645) 1.645 8.864 ( 0.000 0.000 1.209) 1.209 8.870 ( 0.000 0.000 0.576) 0.576 9.406 ( 0.000 0.000 0.345) 0.345 9.410 ( 0.000 0.000 -0.042) 0.042 10.657 ( 0.000 0.000 -0.291) 0.291 10.659 ( 0.000 0.000 -0.560) 0.560 11.481 ( 0.000 0.000 -0.090) 0.090 11.482 ( 0.000 0.000 -0.139) 0.139 ======================= Grid point 91 (38/42) ======================= q-point: ( 0.25 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( 0.145 0.000 -2.399) 2.404 1.861 ( -0.280 0.000 -2.969) 2.982 1.980 ( -0.066 0.000 -1.736) 1.738 1.985 ( -0.211 0.000 -2.405) 2.414 2.296 ( 0.458 0.000 2.902) 2.938 2.339 ( -1.468 0.000 0.449) 1.535 2.346 ( -2.584 0.000 1.859) 3.183 2.375 ( -3.905 0.000 0.369) 3.922 2.434 ( -1.137 0.000 2.924) 3.137 2.441 ( -0.793 0.000 2.921) 3.027 2.463 ( 0.326 0.000 4.736) 4.748 2.469 ( -0.464 0.000 4.647) 4.670 2.480 ( 0.324 0.000 3.300) 3.316 2.503 ( -1.443 0.000 2.120) 2.565 2.531 ( 1.961 0.000 0.267) 1.979 2.542 ( 2.204 0.000 -0.121) 2.207 2.558 ( 0.126 0.000 -1.279) 1.285 2.578 ( 1.645 0.000 -0.716) 1.794 2.583 ( -0.864 0.000 -1.609) 1.826 2.605 ( 0.558 0.000 -4.694) 4.727 2.684 ( 1.359 0.000 0.051) 1.360 2.727 ( -0.532 0.000 -3.796) 3.833 2.920 ( 0.316 0.000 2.204) 2.227 2.933 ( -0.933 0.000 1.186) 1.509 3.011 ( 1.334 0.000 1.841) 2.274 3.074 ( -0.982 0.000 -4.749) 4.850 3.077 ( -1.118 0.000 2.149) 2.423 3.138 ( -3.839 0.000 -2.328) 4.490 3.185 ( -0.618 0.000 1.562) 1.680 3.230 ( -3.983 0.000 -2.747) 4.839 3.317 ( 3.633 0.000 -1.216) 3.831 3.322 ( 3.163 0.000 -0.444) 3.194 3.483 ( 4.256 0.000 3.536) 5.533 3.562 ( 1.903 0.000 -3.651) 4.117 3.900 ( 1.806 0.000 3.710) 4.126 3.942 ( 0.285 0.000 -0.203) 0.350 3.997 ( 1.233 0.000 0.934) 1.547 3.999 ( 0.246 0.000 0.564) 0.616 4.165 ( -3.312 0.000 4.547) 5.626 4.201 ( -3.420 0.000 1.019) 3.568 4.415 ( 1.452 0.000 6.679) 6.835 4.444 ( 0.813 0.000 3.608) 3.699 4.543 ( -0.839 0.000 4.656) 4.731 4.545 ( 0.573 0.000 4.468) 4.505 4.687 ( -2.006 0.000 4.769) 5.174 4.695 ( -1.769 0.000 3.962) 4.339 4.889 ( 1.618 0.000 4.132) 4.437 4.896 ( 1.985 0.000 3.552) 4.069 4.972 ( 2.376 0.000 1.522) 2.822 5.014 ( 0.163 0.000 -2.309) 2.315 5.197 ( 0.970 0.000 1.534) 1.815 5.227 ( -0.372 0.000 -1.097) 1.158 5.285 ( 0.860 0.000 3.782) 3.878 5.353 ( -1.775 0.000 -2.351) 2.946 5.529 ( 1.413 0.000 1.817) 2.302 5.537 ( 1.281 0.000 1.058) 1.661 5.574 ( 1.181 0.000 0.864) 1.463 5.585 ( 0.091 0.000 -0.294) 0.308 5.728 ( 1.756 0.000 0.786) 1.924 5.752 ( 1.529 0.000 -1.455) 2.111 5.929 ( 3.128 0.000 0.044) 3.128 5.935 ( 2.805 0.000 -0.522) 2.853 6.026 ( 1.543 0.000 1.765) 2.345 6.049 ( 1.956 0.000 -0.566) 2.036 6.108 ( -0.669 0.000 1.512) 1.653 6.123 ( -2.609 0.000 -0.378) 2.636 6.205 ( 0.908 0.000 2.286) 2.460 6.227 ( -0.313 0.000 0.216) 0.380 6.419 ( -10.001 0.000 1.142) 10.066 6.445 ( -11.602 0.000 -1.121) 11.656 6.563 ( -0.279 0.000 1.913) 1.933 6.584 ( -0.660 0.000 0.400) 0.771 6.604 ( -2.324 0.000 0.583) 2.396 6.605 ( -2.415 0.000 -0.122) 2.418 6.658 ( 0.991 0.000 1.995) 2.228 6.717 ( -0.658 0.000 -2.865) 2.939 6.892 ( -0.108 0.000 2.116) 2.119 6.928 ( -1.719 0.000 -1.804) 2.492 6.943 ( 1.653 0.000 1.047) 1.956 6.961 ( 1.856 0.000 0.110) 1.859 7.064 ( 0.828 0.000 -1.910) 2.082 7.064 ( 3.677 0.000 -2.764) 4.600 7.170 ( -4.434 0.000 4.318) 6.190 7.238 ( -5.119 0.000 -1.635) 5.374 7.278 ( -2.879 0.000 2.112) 3.571 7.302 ( -3.545 0.000 -1.424) 3.821 7.396 ( 8.977 0.000 1.282) 9.068 7.402 ( 7.772 0.000 0.444) 7.785 7.465 ( 3.975 0.000 -0.300) 3.986 7.486 ( 3.959 0.000 -2.617) 4.745 7.583 ( 5.800 0.000 2.779) 6.431 7.594 ( 1.808 0.000 2.108) 2.777 7.701 ( -2.011 0.000 2.168) 2.957 7.746 ( -2.973 0.000 -2.031) 3.600 7.850 ( 0.109 0.000 0.452) 0.465 7.910 ( -2.119 0.000 -4.637) 5.098 7.910 ( -3.494 0.000 1.458) 3.786 7.931 ( -3.821 0.000 -0.881) 3.921 8.052 ( 2.369 0.000 -0.032) 2.369 8.071 ( 2.244 0.000 -2.000) 3.006 8.136 ( 2.016 0.000 -0.814) 2.174 8.138 ( -0.740 0.000 -0.041) 0.741 8.205 ( 0.266 0.000 0.781) 0.825 8.208 ( -0.967 0.000 0.466) 1.073 8.284 ( -0.582 0.000 1.816) 1.908 8.312 ( -0.304 0.000 -0.753) 0.812 8.389 ( 0.920 0.000 2.923) 3.064 8.420 ( -1.167 0.000 -0.534) 1.283 8.481 ( 0.839 0.000 0.861) 1.202 8.499 ( 0.142 0.000 -1.075) 1.084 8.766 ( 0.143 0.000 1.994) 1.999 8.797 ( -1.088 0.000 -1.107) 1.552 8.864 ( -0.000 0.000 1.061) 1.061 8.868 ( -0.199 0.000 0.656) 0.685 9.406 ( 0.025 0.000 0.286) 0.287 9.409 ( -0.107 0.000 0.011) 0.108 10.657 ( -0.001 0.000 -0.335) 0.335 10.659 ( -0.082 0.000 -0.525) 0.532 11.481 ( -0.021 0.000 -0.104) 0.106 11.481 ( -0.038 0.000 -0.137) 0.142 ======================= Grid point 92 (39/42) ======================= q-point: (-0.50 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( -0.233 0.000 -2.883) 2.893 1.856 ( 0.233 0.000 -2.883) 2.893 1.981 ( -0.192 0.000 -2.077) 2.086 1.981 ( 0.192 0.000 -2.077) 2.086 2.309 ( -0.915 0.000 2.798) 2.943 2.309 ( 0.915 0.000 2.798) 2.943 2.331 ( -0.450 0.000 0.466) 0.648 2.331 ( 0.450 0.000 0.466) 0.648 2.423 ( -0.388 0.000 1.556) 1.604 2.423 ( 0.388 0.000 1.556) 1.604 2.463 ( -0.019 0.000 4.818) 4.818 2.463 ( 0.019 0.000 4.818) 4.818 2.486 ( -0.373 0.000 2.958) 2.981 2.486 ( 0.373 0.000 2.958) 2.981 2.553 ( -0.516 0.000 -2.700) 2.749 2.553 ( 0.516 0.000 -2.700) 2.749 2.568 ( -0.854 0.000 2.033) 2.205 2.568 ( 0.854 0.000 2.033) 2.205 2.610 ( -0.670 0.000 -2.514) 2.602 2.610 ( 0.670 0.000 -2.514) 2.602 2.717 ( -1.422 0.000 -2.216) 2.633 2.717 ( 1.422 0.000 -2.216) 2.633 2.904 ( -0.157 0.000 2.598) 2.603 2.904 ( 0.157 0.000 2.598) 2.603 3.060 ( -2.260 0.000 -1.939) 2.978 3.060 ( 2.260 0.000 -1.939) 2.978 3.076 ( -1.396 0.000 -0.887) 1.654 3.076 ( 1.396 0.000 -0.887) 1.654 3.190 ( -0.797 0.000 -0.108) 0.804 3.190 ( 0.797 0.000 -0.108) 0.804 3.349 ( -0.048 0.000 -0.011) 0.049 3.349 ( 0.048 0.000 -0.011) 0.049 3.557 ( -2.537 0.000 -0.898) 2.691 3.557 ( 2.537 0.000 -0.898) 2.691 3.937 ( -1.224 0.000 1.053) 1.614 3.937 ( 1.224 0.000 1.053) 1.614 4.008 ( -0.356 0.000 2.776) 2.798 4.008 ( 0.356 0.000 2.776) 2.798 4.141 ( -1.715 0.000 1.177) 2.080 4.141 ( 1.715 0.000 1.177) 2.080 4.444 ( -1.221 0.000 5.364) 5.502 4.444 ( 1.221 0.000 5.364) 5.502 4.535 ( -0.723 0.000 4.133) 4.196 4.535 ( 0.723 0.000 4.133) 4.196 4.676 ( -0.433 0.000 4.796) 4.816 4.676 ( 0.433 0.000 4.796) 4.816 4.911 ( -0.434 0.000 4.013) 4.036 4.911 ( 0.434 0.000 4.013) 4.036 5.007 ( -1.078 0.000 0.055) 1.079 5.007 ( 1.078 0.000 0.055) 1.079 5.216 ( -0.864 0.000 0.262) 0.903 5.216 ( 0.864 0.000 0.262) 0.903 5.314 ( -2.136 0.000 0.231) 2.149 5.314 ( 2.136 0.000 0.231) 2.149 5.540 ( -0.189 0.000 2.824) 2.830 5.540 ( 0.189 0.000 2.824) 2.830 5.596 ( -0.008 0.000 -0.968) 0.968 5.596 ( 0.008 0.000 -0.968) 0.968 5.764 ( -1.005 0.000 -0.210) 1.026 5.764 ( 1.005 0.000 -0.210) 1.026 5.968 ( -0.095 0.000 0.132) 0.162 5.968 ( 0.095 0.000 0.132) 0.162 6.064 ( -1.812 0.000 0.038) 1.813 6.064 ( 1.812 0.000 0.038) 1.813 6.110 ( -0.689 0.000 0.439) 0.816 6.110 ( 0.689 0.000 0.439) 0.816 6.218 ( -0.141 0.000 0.617) 0.633 6.218 ( 0.141 0.000 0.617) 0.633 6.285 ( -0.968 0.000 1.123) 1.483 6.285 ( 0.968 0.000 1.123) 1.483 6.567 ( -0.884 0.000 0.801) 1.193 6.567 ( 0.884 0.000 0.801) 1.193 6.577 ( -0.072 0.000 0.789) 0.793 6.577 ( 0.072 0.000 0.789) 0.793 6.688 ( -1.917 0.000 -1.892) 2.693 6.688 ( 1.917 0.000 -1.892) 2.693 6.894 ( -0.723 0.000 -0.625) 0.956 6.894 ( 0.723 0.000 -0.625) 0.956 7.010 ( -2.164 0.000 1.573) 2.676 7.010 ( 2.164 0.000 1.573) 2.676 7.071 ( -0.129 0.000 0.750) 0.761 7.071 ( 0.129 0.000 0.750) 0.761 7.153 ( -2.600 0.000 -1.547) 3.025 7.153 ( 2.600 0.000 -1.547) 3.025 7.247 ( -1.022 0.000 -0.444) 1.114 7.247 ( 1.022 0.000 -0.444) 1.114 7.493 ( -0.084 0.000 2.182) 2.183 7.493 ( 0.084 0.000 2.182) 2.183 7.513 ( -1.300 0.000 -0.213) 1.317 7.513 ( 1.300 0.000 -0.213) 1.317 7.631 ( -1.178 0.000 0.889) 1.475 7.631 ( 1.178 0.000 0.889) 1.475 7.739 ( -0.582 0.000 1.880) 1.968 7.739 ( 0.582 0.000 1.880) 1.968 7.809 ( -2.600 0.000 -1.180) 2.856 7.809 ( 2.600 0.000 -1.180) 2.856 7.896 ( -1.109 0.000 -1.944) 2.238 7.896 ( 1.109 0.000 -1.944) 2.238 8.098 ( -1.409 0.000 -0.664) 1.558 8.098 ( 1.409 0.000 -0.664) 1.558 8.132 ( -1.542 0.000 -1.134) 1.914 8.132 ( 1.542 0.000 -1.134) 1.914 8.204 ( -0.306 0.000 1.361) 1.395 8.204 ( 0.306 0.000 1.361) 1.395 8.295 ( -1.375 0.000 -0.995) 1.697 8.295 ( 1.375 0.000 -0.995) 1.697 8.402 ( -0.670 0.000 2.488) 2.576 8.402 ( 0.670 0.000 2.488) 2.576 8.496 ( -0.554 0.000 -0.505) 0.749 8.496 ( 0.554 0.000 -0.505) 0.749 8.776 ( -0.926 0.000 0.333) 0.984 8.776 ( 0.926 0.000 0.333) 0.984 8.864 ( -0.115 0.000 0.838) 0.846 8.864 ( 0.115 0.000 0.838) 0.846 9.407 ( -0.094 0.000 0.146) 0.173 9.407 ( 0.094 0.000 0.146) 0.173 10.657 ( -0.058 0.000 -0.435) 0.439 10.657 ( 0.058 0.000 -0.435) 0.439 11.481 ( -0.012 0.000 -0.127) 0.127 11.481 ( 0.012 0.000 -0.127) 0.127 ======================= Grid point 95 (40/42) ======================= q-point: ( 0.00 0.33 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 0.000 0.564 -2.174) 2.246 1.865 ( 0.000 -0.022 -2.595) 2.595 1.975 ( 0.000 -0.289 -2.001) 2.021 1.979 ( 0.000 -0.577 -2.427) 2.495 2.306 ( 0.000 1.142 2.186) 2.467 2.333 ( 0.000 -1.447 -0.037) 1.448 2.393 ( 0.000 -0.775 4.602) 4.667 2.394 ( 0.000 -1.162 4.650) 4.793 2.432 ( 0.000 0.010 2.151) 2.151 2.446 ( 0.000 -1.085 1.687) 2.006 2.450 ( 0.000 0.344 2.804) 2.825 2.455 ( 0.000 -0.107 1.891) 1.894 2.503 ( 0.000 1.398 0.767) 1.594 2.516 ( 0.000 0.396 0.429) 0.584 2.539 ( 0.000 1.214 2.687) 2.948 2.541 ( 0.000 0.980 1.514) 1.804 2.570 ( 0.000 0.477 -0.257) 0.542 2.575 ( 0.000 0.133 -0.495) 0.512 2.636 ( 0.000 3.574 -3.341) 4.893 2.649 ( 0.000 4.281 -3.514) 5.539 2.675 ( 0.000 0.299 -0.294) 0.419 2.725 ( 0.000 -1.649 -4.051) 4.374 2.893 ( 0.000 -0.164 3.077) 3.081 2.911 ( 0.000 -0.543 0.990) 1.129 2.981 ( 0.000 -2.057 1.226) 2.395 3.019 ( 0.000 -6.395 -0.177) 6.398 3.080 ( 0.000 0.204 2.174) 2.183 3.137 ( 0.000 -5.144 -1.483) 5.354 3.187 ( 0.000 1.848 -0.942) 2.074 3.223 ( 0.000 -1.729 -3.998) 4.356 3.318 ( 0.000 3.367 0.055) 3.367 3.339 ( 0.000 1.278 -2.173) 2.521 3.533 ( 0.000 7.230 0.416) 7.242 3.555 ( 0.000 3.601 -0.753) 3.679 3.726 ( 0.000 -9.046 1.293) 9.138 3.747 ( 0.000 -9.865 -1.298) 9.950 4.063 ( 0.000 2.919 3.809) 4.799 4.082 ( 0.000 1.708 1.795) 2.478 4.325 ( 0.000 6.163 4.007) 7.351 4.327 ( 0.000 6.412 4.043) 7.580 4.417 ( 0.000 2.251 4.946) 5.434 4.430 ( 0.000 0.293 3.740) 3.751 4.536 ( 0.000 0.405 4.815) 4.832 4.545 ( 0.000 -0.342 3.881) 3.896 4.644 ( 0.000 -5.566 4.981) 7.469 4.652 ( 0.000 -5.534 3.920) 6.782 4.870 ( 0.000 0.211 1.859) 1.871 4.871 ( 0.000 0.221 2.030) 2.042 4.953 ( 0.000 0.886 1.948) 2.140 4.981 ( 0.000 -1.879 -0.911) 2.088 5.219 ( 0.000 2.309 2.746) 3.587 5.251 ( 0.000 -0.320 1.554) 1.586 5.302 ( 0.000 3.191 0.713) 3.270 5.358 ( 0.000 -1.555 -2.613) 3.041 5.511 ( 0.000 0.375 1.111) 1.172 5.518 ( 0.000 0.526 0.226) 0.572 5.539 ( 0.000 -1.851 1.093) 2.150 5.553 ( 0.000 -2.410 -0.596) 2.482 5.727 ( 0.000 0.802 0.408) 0.900 5.736 ( 0.000 -0.070 -0.577) 0.581 5.909 ( 0.000 0.851 0.444) 0.960 5.913 ( 0.000 0.440 0.052) 0.443 6.030 ( 0.000 1.623 1.357) 2.116 6.042 ( 0.000 0.666 0.041) 0.667 6.132 ( 0.000 0.658 1.690) 1.814 6.153 ( 0.000 -0.725 -0.441) 0.849 6.181 ( 0.000 -0.215 2.112) 2.123 6.201 ( 0.000 -1.717 0.251) 1.735 6.555 ( 0.000 1.624 1.098) 1.961 6.582 ( 0.000 -0.073 0.464) 0.470 6.588 ( 0.000 0.943 -0.082) 0.946 6.601 ( 0.000 0.580 0.428) 0.721 6.612 ( 0.000 -0.668 1.352) 1.508 6.615 ( 0.000 -1.129 1.006) 1.512 6.674 ( 0.000 1.863 0.652) 1.974 6.704 ( 0.000 -0.798 -1.609) 1.796 6.891 ( 0.000 0.544 1.635) 1.724 6.901 ( 0.000 -0.302 0.556) 0.633 6.982 ( 0.000 0.838 1.960) 2.132 6.993 ( 0.000 -0.817 2.114) 2.266 7.056 ( 0.000 1.919 -5.117) 5.465 7.065 ( 0.000 -0.144 -3.721) 3.724 7.189 ( 0.000 -1.878 1.741) 2.561 7.206 ( 0.000 -2.862 0.446) 2.896 7.243 ( 0.000 1.855 2.484) 3.100 7.285 ( 0.000 -1.707 -1.808) 2.486 7.341 ( 0.000 -0.130 -1.534) 1.540 7.373 ( 0.000 -2.224 -4.085) 4.651 7.416 ( 0.000 2.257 2.108) 3.088 7.447 ( 0.000 2.782 -0.718) 2.873 7.485 ( 0.000 -3.754 3.720) 5.285 7.523 ( 0.000 -4.622 0.209) 4.627 7.708 ( 0.000 0.419 1.549) 1.605 7.733 ( 0.000 -1.957 -0.997) 2.197 7.918 ( 0.000 4.311 0.807) 4.386 7.966 ( 0.000 0.718 1.534) 1.694 7.968 ( 0.000 1.492 -3.005) 3.355 7.980 ( 0.000 0.184 0.376) 0.419 8.038 ( 0.000 0.379 -1.312) 1.365 8.054 ( 0.000 -0.579 -1.693) 1.789 8.117 ( 0.000 2.029 1.079) 2.298 8.147 ( 0.000 0.338 -1.371) 1.412 8.183 ( 0.000 -1.933 0.957) 2.157 8.191 ( 0.000 -1.004 -0.049) 1.005 8.300 ( 0.000 0.078 1.039) 1.042 8.304 ( 0.000 -0.361 0.128) 0.383 8.414 ( 0.000 2.325 1.927) 3.020 8.439 ( 0.000 0.056 -0.733) 0.735 8.468 ( 0.000 -0.077 0.801) 0.804 8.483 ( 0.000 -1.103 -0.571) 1.241 8.774 ( 0.000 0.769 1.818) 1.974 8.794 ( 0.000 -1.086 -0.196) 1.103 8.869 ( 0.000 0.379 0.754) 0.843 8.873 ( 0.000 0.061 0.266) 0.273 9.406 ( 0.000 0.037 0.281) 0.283 9.408 ( 0.000 -0.164 0.079) 0.182 10.655 ( 0.000 -0.070 -0.354) 0.360 10.657 ( 0.000 -0.192 -0.488) 0.524 11.482 ( 0.000 0.085 -0.102) 0.133 11.483 ( 0.000 0.060 -0.126) 0.139 ======================= Grid point 96 (41/42) ======================= q-point: ( 0.25 0.33 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( -0.012 0.420 -2.424) 2.460 1.863 ( -0.218 0.038 -2.682) 2.692 1.974 ( -0.044 -0.257 -2.056) 2.073 1.978 ( -0.113 -0.519 -2.290) 2.351 2.308 ( 0.287 1.004 2.317) 2.541 2.329 ( -0.371 -0.956 0.637) 1.207 2.345 ( -2.890 0.226 2.784) 4.019 2.360 ( -3.119 -1.114 1.489) 3.632 2.432 ( -0.798 -0.048 2.820) 2.931 2.436 ( -1.011 -0.406 2.804) 3.008 2.453 ( 0.239 -0.310 2.453) 2.484 2.456 ( 0.277 -0.433 2.582) 2.632 2.499 ( -0.242 1.225 2.467) 2.765 2.509 ( -0.459 0.197 2.493) 2.542 2.538 ( -0.255 0.586 -0.442) 0.777 2.548 ( -0.339 -0.407 -1.328) 1.429 2.570 ( 0.592 0.680 1.156) 1.466 2.577 ( 0.597 -0.058 0.752) 0.962 2.629 ( -0.148 2.952 -1.149) 3.171 2.656 ( -0.133 2.022 -1.215) 2.363 2.702 ( 2.147 2.817 -2.375) 4.265 2.730 ( -0.059 0.799 -4.187) 4.264 2.900 ( 0.246 -0.758 2.381) 2.511 2.919 ( 2.029 -1.846 1.901) 3.338 2.990 ( 1.148 -2.080 1.093) 2.615 3.016 ( -0.245 -5.724 -1.120) 5.837 3.073 ( -1.080 0.272 1.499) 1.868 3.090 ( -2.489 -0.865 -0.918) 2.790 3.169 ( -3.291 -0.797 -3.163) 4.633 3.185 ( -2.814 -2.082 -1.239) 3.714 3.353 ( 3.244 4.193 -1.018) 5.398 3.392 ( 4.681 1.359 -1.291) 5.043 3.530 ( -0.490 4.018 0.157) 4.051 3.582 ( 0.576 0.419 -1.362) 1.537 3.779 ( 5.580 -6.110 0.997) 8.335 3.793 ( 5.262 -6.456 0.297) 8.334 4.010 ( -3.681 2.913 2.813) 5.472 4.084 ( -3.028 -3.842 2.877) 5.675 4.224 ( -3.786 10.649 2.710) 11.623 4.333 ( -5.201 5.149 2.772) 7.826 4.416 ( 2.951 -2.055 5.379) 6.470 4.441 ( 1.876 -0.985 4.381) 4.866 4.538 ( -1.572 0.747 4.678) 4.991 4.563 ( -2.611 2.112 4.427) 5.557 4.616 ( 2.990 -2.618 4.693) 6.150 4.681 ( 0.916 -3.766 4.587) 6.006 4.880 ( 1.366 0.138 1.979) 2.408 4.893 ( 1.232 -0.626 1.761) 2.238 4.972 ( 1.709 0.336 2.217) 2.819 4.992 ( 0.817 -1.477 0.176) 1.697 5.229 ( 0.987 2.486 2.143) 3.427 5.266 ( 1.382 0.240 0.521) 1.497 5.285 ( -1.548 2.196 0.975) 2.858 5.339 ( -1.782 -1.645 -2.152) 3.242 5.502 ( -0.190 -1.042 1.044) 1.487 5.511 ( -1.104 -2.175 1.435) 2.830 5.577 ( 4.260 1.735 -0.315) 4.611 5.605 ( 3.598 -0.417 0.665) 3.683 5.728 ( 0.402 0.386 -0.039) 0.559 5.744 ( 0.583 -0.810 -0.457) 1.098 5.940 ( 2.912 0.685 0.264) 3.003 5.943 ( 2.729 0.424 0.097) 2.764 6.025 ( 0.732 0.399 0.883) 1.214 6.041 ( -0.292 -0.860 0.518) 1.046 6.121 ( -1.998 0.786 0.569) 2.221 6.135 ( -1.217 0.086 0.353) 1.270 6.197 ( 1.826 0.854 1.277) 2.386 6.226 ( 1.685 -0.936 1.098) 2.218 6.435 ( -9.907 1.244 0.971) 10.032 6.450 ( -10.641 0.020 -0.137) 10.642 6.576 ( -0.717 0.964 1.782) 2.149 6.591 ( -1.112 -0.163 1.330) 1.741 6.600 ( -1.023 0.759 0.129) 1.280 6.621 ( -1.573 -0.471 -0.134) 1.647 6.664 ( -0.440 1.717 -0.121) 1.777 6.703 ( -1.025 -1.287 -1.493) 2.222 6.904 ( 0.389 1.036 1.687) 2.018 6.924 ( -0.202 -0.718 -0.108) 0.754 6.956 ( 1.723 1.743 -0.380) 2.480 6.975 ( 0.267 0.183 1.129) 1.175 7.043 ( 1.921 -1.145 -2.813) 3.594 7.047 ( 1.763 -1.460 -1.828) 2.929 7.182 ( -4.987 1.353 2.512) 5.745 7.220 ( -5.577 -1.739 -0.675) 5.881 7.268 ( -2.363 -0.506 -0.861) 2.565 7.276 ( -1.509 -1.039 0.150) 1.839 7.361 ( 5.438 -1.595 -0.261) 5.673 7.387 ( 5.580 -3.776 -1.952) 7.015 7.462 ( 3.335 1.734 2.310) 4.412 7.483 ( 2.182 0.915 1.224) 2.664 7.528 ( 4.642 -1.652 0.809) 4.993 7.572 ( 4.668 -4.866 0.070) 6.744 7.711 ( 1.886 3.972 0.930) 4.494 7.766 ( 2.206 -1.285 -0.349) 2.577 7.896 ( -1.485 3.216 0.885) 3.652 7.919 ( -4.290 0.341 1.219) 4.473 7.940 ( -4.258 1.228 -0.158) 4.435 7.956 ( -2.512 1.604 -2.569) 3.935 8.038 ( 0.679 -0.002 -1.019) 1.225 8.060 ( 0.659 -1.936 -1.533) 2.556 8.135 ( 0.950 1.581 0.356) 1.879 8.161 ( 0.122 -0.419 0.569) 0.717 8.189 ( 1.504 -0.275 0.386) 1.577 8.199 ( 1.102 -0.734 -0.612) 1.459 8.294 ( -0.300 0.838 1.138) 1.444 8.309 ( 0.078 -0.475 -0.184) 0.516 8.389 ( -1.492 0.643 0.128) 1.630 8.412 ( -2.243 -1.183 0.494) 2.583 8.491 ( 1.789 1.065 0.473) 2.135 8.505 ( 1.221 -0.070 0.191) 1.238 8.772 ( -0.131 0.549 1.422) 1.529 8.787 ( -0.708 -0.800 -0.065) 1.070 8.867 ( -0.129 0.283 0.719) 0.783 8.870 ( -0.242 0.052 0.401) 0.471 9.406 ( 0.001 0.013 0.251) 0.252 9.407 ( -0.067 -0.129 0.108) 0.181 10.655 ( -0.006 -0.076 -0.378) 0.386 10.656 ( -0.046 -0.163 -0.470) 0.500 11.482 ( -0.037 0.074 -0.114) 0.141 11.482 ( -0.043 0.055 -0.127) 0.145 ======================= Grid point 97 (42/42) ======================= q-point: (-0.50 0.33 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( -0.119 0.194 -2.729) 2.738 1.859 ( 0.119 0.194 -2.729) 2.738 1.975 ( -0.126 -0.338 -2.138) 2.168 1.975 ( 0.126 -0.338 -2.138) 2.168 2.314 ( -0.440 0.363 2.044) 2.122 2.314 ( 0.440 0.363 2.044) 2.122 2.325 ( -0.393 -0.466 1.279) 1.417 2.325 ( 0.393 -0.466 1.279) 1.417 2.422 ( -0.152 -0.096 2.403) 2.410 2.422 ( 0.152 -0.096 2.403) 2.410 2.457 ( -0.158 -0.221 1.639) 1.662 2.457 ( 0.158 -0.221 1.639) 1.662 2.498 ( -0.359 0.681 3.612) 3.693 2.498 ( 0.359 0.681 3.612) 3.693 2.541 ( -0.350 -0.294 -1.446) 1.516 2.541 ( 0.350 -0.294 -1.446) 1.516 2.581 ( -0.388 0.463 1.475) 1.594 2.581 ( 0.388 0.463 1.475) 1.594 2.642 ( -1.247 0.566 0.153) 1.378 2.642 ( 1.247 0.566 0.153) 1.378 2.724 ( -0.544 2.267 -3.477) 4.186 2.724 ( 0.544 2.267 -3.477) 4.186 2.929 ( -2.241 1.685 2.121) 3.516 2.929 ( 2.241 1.685 2.121) 3.516 3.007 ( -0.847 -4.491 -0.747) 4.631 3.007 ( 0.847 -4.491 -0.747) 4.631 3.067 ( -1.438 -0.688 -0.454) 1.657 3.067 ( 1.438 -0.688 -0.454) 1.657 3.135 ( -1.251 -2.138 -1.250) 2.775 3.135 ( 1.251 -2.138 -1.250) 2.775 3.418 ( -2.463 4.626 -1.486) 5.447 3.418 ( 2.463 4.626 -1.486) 5.447 3.550 ( -2.930 -1.817 -0.511) 3.486 3.550 ( 2.930 -1.817 -0.511) 3.486 3.884 ( -1.210 -1.948 1.116) 2.551 3.884 ( 1.210 -1.948 1.116) 2.551 3.969 ( -4.384 -2.010 2.585) 5.472 3.969 ( 4.384 -2.010 2.585) 5.472 4.236 ( -3.904 5.130 2.396) 6.878 4.236 ( 3.904 5.130 2.396) 6.878 4.482 ( -3.731 0.124 5.240) 6.434 4.482 ( 3.731 0.124 5.240) 6.434 4.496 ( -3.631 -0.708 4.185) 5.585 4.496 ( 3.631 -0.708 4.185) 5.585 4.675 ( -1.889 -0.175 4.873) 5.229 4.675 ( 1.889 -0.175 4.873) 5.229 4.901 ( -0.488 -0.682 1.801) 1.987 4.901 ( 0.488 -0.682 1.801) 1.987 4.997 ( -0.559 -0.440 1.965) 2.090 4.997 ( 0.559 -0.440 1.965) 2.090 5.252 ( -1.502 2.653 0.331) 3.067 5.252 ( 1.502 2.653 0.331) 3.067 5.301 ( -2.059 -1.302 -0.119) 2.439 5.301 ( 2.059 -1.302 -0.119) 2.439 5.500 ( -0.131 -1.812 1.468) 2.336 5.500 ( 0.131 -1.812 1.468) 2.336 5.637 ( -1.097 2.082 0.487) 2.403 5.637 ( 1.097 2.082 0.487) 2.403 5.745 ( -0.809 -1.381 -0.460) 1.665 5.745 ( 0.809 -1.381 -0.460) 1.665 5.973 ( -0.004 0.329 0.766) 0.834 5.973 ( 0.004 0.329 0.766) 0.834 6.071 ( -3.471 0.474 0.190) 3.508 6.071 ( 3.471 0.474 0.190) 3.508 6.090 ( -4.206 -1.099 -0.207) 4.352 6.090 ( 4.206 -1.099 -0.207) 4.352 6.215 ( -0.684 -0.150 0.530) 0.878 6.215 ( 0.684 -0.150 0.530) 0.878 6.327 ( -1.029 2.362 1.993) 3.257 6.327 ( 1.029 2.362 1.993) 3.257 6.568 ( -0.510 -0.066 0.128) 0.529 6.568 ( 0.510 -0.066 0.128) 0.529 6.589 ( -0.504 1.112 0.178) 1.234 6.589 ( 0.504 1.112 0.178) 1.234 6.677 ( -1.299 -0.855 -0.893) 1.794 6.677 ( 1.299 -0.855 -0.893) 1.794 6.908 ( -0.454 0.850 0.003) 0.963 6.908 ( 0.454 0.850 0.003) 0.963 7.020 ( -1.088 0.953 0.669) 1.594 7.020 ( 1.088 0.953 0.669) 1.594 7.063 ( -0.635 -0.737 0.069) 0.976 7.063 ( 0.635 -0.737 0.069) 0.976 7.127 ( -2.112 -1.653 -0.616) 2.752 7.127 ( 2.112 -1.653 -0.616) 2.752 7.234 ( -0.640 -0.715 -1.153) 1.500 7.234 ( 0.640 -0.715 -1.153) 1.500 7.429 ( -0.963 -3.982 -0.672) 4.151 7.429 ( 0.963 -3.982 -0.672) 4.151 7.498 ( -0.574 0.093 2.515) 2.582 7.498 ( 0.574 0.093 2.515) 2.582 7.622 ( -1.743 -0.739 0.909) 2.101 7.622 ( 1.743 -0.739 0.909) 2.101 7.805 ( -6.839 3.359 1.070) 7.694 7.805 ( 6.839 3.359 1.070) 7.694 7.823 ( -5.514 0.969 -0.117) 5.600 7.823 ( 5.514 0.969 -0.117) 5.600 7.911 ( -1.957 0.600 -1.404) 2.482 7.911 ( 1.957 0.600 -1.404) 2.482 8.058 ( -0.950 -1.622 -1.289) 2.279 8.058 ( 0.950 -1.622 -1.289) 2.279 8.151 ( -0.869 0.366 0.585) 1.110 8.151 ( 0.869 0.366 0.585) 1.110 8.214 ( -0.445 0.528 0.329) 0.765 8.214 ( 0.445 0.528 0.329) 0.765 8.299 ( -0.923 0.290 -0.548) 1.111 8.299 ( 0.923 0.290 -0.548) 1.111 8.380 ( -0.745 -1.135 0.582) 1.477 8.380 ( 0.745 -1.135 0.582) 1.477 8.513 ( -0.420 0.865 0.476) 1.073 8.513 ( 0.420 0.865 0.476) 1.073 8.774 ( -0.465 -0.100 0.535) 0.716 8.774 ( 0.465 -0.100 0.535) 0.716 8.866 ( -0.101 0.115 0.609) 0.628 8.866 ( 0.101 0.115 0.609) 0.628 9.406 ( -0.048 -0.052 0.179) 0.193 9.406 ( 0.048 -0.052 0.179) 0.193 10.655 ( -0.030 -0.109 -0.427) 0.442 10.655 ( 0.030 -0.109 -0.427) 0.442 11.482 ( -0.008 0.057 -0.127) 0.139 11.482 ( 0.008 0.057 -0.127) 0.139 =================== 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 3/18720 10.0 306.313 206.603 322.300 0.000 0.000 -0.000 3/18720 20.0 83.832 55.956 116.104 0.000 0.000 0.000 3/18720 30.0 36.919 24.903 61.382 0.000 0.000 0.000 3/18720 40.0 21.345 14.738 39.512 0.000 0.000 0.000 3/18720 50.0 14.195 10.008 28.060 0.000 0.000 0.000 3/18720 60.0 10.287 7.367 21.171 0.000 0.000 0.000 3/18720 70.0 7.921 5.737 16.722 0.000 0.000 0.000 3/18720 80.0 6.380 4.661 13.699 0.000 0.000 0.000 3/18720 90.0 5.319 3.910 11.554 0.000 0.000 0.000 3/18720 100.0 4.552 3.364 9.974 0.000 0.000 0.000 3/18720 110.0 3.977 2.950 8.770 0.000 0.000 0.000 3/18720 120.0 3.531 2.629 7.826 0.000 0.000 0.000 3/18720 130.0 3.177 2.371 7.069 0.000 0.000 0.000 3/18720 140.0 2.888 2.161 6.448 0.000 0.000 0.000 3/18720 150.0 2.650 1.986 5.931 0.000 0.000 0.000 3/18720 160.0 2.448 1.839 5.493 0.000 0.000 0.000 3/18720 170.0 2.277 1.712 5.117 0.000 0.000 0.000 3/18720 180.0 2.128 1.602 4.791 0.000 0.000 0.000 3/18720 190.0 1.999 1.506 4.506 0.000 0.000 0.000 3/18720 200.0 1.884 1.422 4.254 0.000 0.000 0.000 3/18720 210.0 1.783 1.346 4.029 0.000 0.000 0.000 3/18720 220.0 1.692 1.279 3.828 0.000 0.000 0.000 3/18720 230.0 1.611 1.218 3.647 0.000 0.000 0.000 3/18720 240.0 1.537 1.163 3.482 0.000 0.000 0.000 3/18720 250.0 1.470 1.113 3.333 0.000 0.000 0.000 3/18720 260.0 1.409 1.067 3.196 0.000 0.000 0.000 3/18720 270.0 1.352 1.025 3.070 0.000 0.000 0.000 3/18720 280.0 1.301 0.986 2.954 0.000 0.000 0.000 3/18720 290.0 1.253 0.950 2.846 0.000 0.000 0.000 3/18720 300.0 1.208 0.917 2.746 0.000 0.000 0.000 3/18720 310.0 1.167 0.886 2.654 0.000 0.000 0.000 3/18720 320.0 1.128 0.857 2.567 0.000 0.000 0.000 3/18720 330.0 1.093 0.830 2.486 0.000 0.000 0.000 3/18720 340.0 1.059 0.804 2.410 0.000 0.000 0.000 3/18720 350.0 1.027 0.780 2.339 0.000 0.000 0.000 3/18720 360.0 0.997 0.758 2.272 0.000 0.000 0.000 3/18720 370.0 0.969 0.737 2.208 0.000 0.000 0.000 3/18720 380.0 0.943 0.717 2.149 0.000 0.000 0.000 3/18720 390.0 0.918 0.698 2.092 0.000 0.000 0.000 3/18720 400.0 0.894 0.680 2.038 0.000 0.000 0.000 3/18720 410.0 0.872 0.663 1.987 0.000 0.000 0.000 3/18720 420.0 0.850 0.647 1.939 0.000 0.000 0.000 3/18720 430.0 0.830 0.631 1.893 0.000 0.000 0.000 3/18720 440.0 0.810 0.617 1.849 0.000 0.000 0.000 3/18720 450.0 0.792 0.603 1.807 0.000 0.000 0.000 3/18720 460.0 0.774 0.589 1.767 0.000 0.000 0.000 3/18720 470.0 0.757 0.576 1.729 0.000 0.000 0.000 3/18720 480.0 0.741 0.564 1.692 0.000 0.000 0.000 3/18720 490.0 0.726 0.552 1.657 0.000 0.000 0.000 3/18720 500.0 0.711 0.541 1.624 0.000 0.000 0.000 3/18720 510.0 0.697 0.530 1.591 0.000 0.000 0.000 3/18720 520.0 0.683 0.520 1.560 0.000 0.000 0.000 3/18720 530.0 0.670 0.510 1.530 0.000 0.000 0.000 3/18720 540.0 0.657 0.501 1.502 0.000 0.000 0.000 3/18720 550.0 0.645 0.491 1.474 0.000 0.000 0.000 3/18720 560.0 0.634 0.482 1.447 0.000 0.000 0.000 3/18720 570.0 0.622 0.474 1.422 0.000 0.000 0.000 3/18720 580.0 0.611 0.466 1.397 0.000 0.000 0.000 3/18720 590.0 0.601 0.458 1.373 0.000 0.000 0.000 3/18720 600.0 0.591 0.450 1.350 0.000 0.000 0.000 3/18720 610.0 0.581 0.442 1.328 0.000 0.000 0.000 3/18720 620.0 0.571 0.435 1.306 0.000 0.000 0.000 3/18720 630.0 0.562 0.428 1.285 0.000 0.000 0.000 3/18720 640.0 0.553 0.422 1.265 0.000 0.000 0.000 3/18720 650.0 0.545 0.415 1.245 0.000 0.000 0.000 3/18720 660.0 0.536 0.409 1.226 0.000 0.000 0.000 3/18720 670.0 0.528 0.403 1.208 0.000 0.000 0.000 3/18720 680.0 0.521 0.397 1.190 0.000 0.000 0.000 3/18720 690.0 0.513 0.391 1.173 0.000 0.000 0.000 3/18720 700.0 0.506 0.385 1.156 0.000 0.000 0.000 3/18720 710.0 0.498 0.380 1.140 0.000 0.000 0.000 3/18720 720.0 0.491 0.374 1.124 0.000 0.000 0.000 3/18720 730.0 0.485 0.369 1.108 0.000 0.000 0.000 3/18720 740.0 0.478 0.364 1.093 0.000 0.000 0.000 3/18720 750.0 0.472 0.359 1.078 0.000 0.000 0.000 3/18720 760.0 0.465 0.355 1.064 0.000 0.000 0.000 3/18720 770.0 0.459 0.350 1.050 0.000 0.000 0.000 3/18720 780.0 0.453 0.345 1.037 0.000 0.000 0.000 3/18720 790.0 0.447 0.341 1.024 0.000 0.000 0.000 3/18720 800.0 0.442 0.337 1.011 0.000 0.000 0.000 3/18720 810.0 0.436 0.333 0.998 0.000 0.000 0.000 3/18720 820.0 0.431 0.328 0.986 0.000 0.000 0.000 3/18720 830.0 0.426 0.324 0.974 0.000 0.000 0.000 3/18720 840.0 0.421 0.321 0.963 0.000 0.000 0.000 3/18720 850.0 0.416 0.317 0.951 0.000 0.000 0.000 3/18720 860.0 0.411 0.313 0.940 0.000 0.000 0.000 3/18720 870.0 0.406 0.310 0.929 0.000 0.000 0.000 3/18720 880.0 0.401 0.306 0.919 0.000 0.000 0.000 3/18720 890.0 0.397 0.303 0.908 0.000 0.000 0.000 3/18720 900.0 0.392 0.299 0.898 0.000 0.000 0.000 3/18720 910.0 0.388 0.296 0.888 0.000 0.000 0.000 3/18720 920.0 0.384 0.293 0.879 0.000 0.000 0.000 3/18720 930.0 0.380 0.289 0.869 0.000 0.000 0.000 3/18720 940.0 0.376 0.286 0.860 0.000 0.000 0.000 3/18720 950.0 0.372 0.283 0.851 0.000 0.000 0.000 3/18720 960.0 0.368 0.280 0.842 0.000 0.000 0.000 3/18720 970.0 0.364 0.278 0.833 0.000 0.000 0.000 3/18720 980.0 0.360 0.275 0.825 0.000 0.000 0.000 3/18720 990.0 0.357 0.272 0.816 0.000 0.000 0.000 3/18720 1000.0 0.353 0.269 0.808 0.000 0.000 0.000 3/18720 Thermal conductivity related properties were written into "kappa-m4313.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:08:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|