----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:02:04]------------------------- 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: [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.510104819999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.335804560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.926230589999999 Atomic positions (fractional): *1 O 0.95934724927420 0.09467167834304 0.34383065768567 15.999 2 O 0.45934724927420 0.40532832165696 0.65616934231433 15.999 3 O 0.04065275072580 0.59467167834304 0.15616934231433 15.999 4 O 0.54065275072580 0.90532832165696 0.84383065768567 15.999 5 O 0.04065275072580 0.90532832165696 0.65616934231433 15.999 6 O 0.54065275072580 0.59467167834304 0.34383065768567 15.999 7 O 0.95934724927420 0.40532832165696 0.84383065768567 15.999 8 O 0.45934724927420 0.09467167834304 0.15616934231433 15.999 *9 O 0.62469949310148 0.48210115239371 0.09903796451362 15.999 10 O 0.12469949310148 0.01789884760629 0.90096203548637 15.999 11 O 0.37530050689852 0.98210115239371 0.40096203548637 15.999 12 O 0.87530050689852 0.51789884760629 0.59903796451363 15.999 13 O 0.37530050689852 0.51789884760629 0.90096203548637 15.999 14 O 0.87530050689852 0.98210115239371 0.09903796451362 15.999 15 O 0.62469949310148 0.01789884760629 0.59903796451363 15.999 16 O 0.12469949310148 0.48210115239371 0.40096203548637 15.999 *17 O 0.54359654111860 0.35231634897059 0.43277041159289 15.999 18 O 0.04359654111860 0.14768365102941 0.56722958840711 15.999 19 O 0.45640345888140 0.85231634897059 0.06722958840711 15.999 20 O 0.95640345888140 0.64768365102941 0.93277041159289 15.999 21 O 0.45640345888140 0.64768365102941 0.56722958840711 15.999 22 O 0.95640345888140 0.85231634897059 0.43277041159289 15.999 23 O 0.54359654111860 0.14768365102941 0.93277041159289 15.999 24 O 0.04359654111860 0.35231634897059 0.06722958840711 15.999 *25 K 0.87523901260073 0.32582247903392 0.34336040888049 39.098 26 K 0.37523901260073 0.17417752096608 0.65663959111951 39.098 27 K 0.12476098739927 0.82582247903392 0.15663959111951 39.098 28 K 0.62476098739927 0.67417752096608 0.84336040888049 39.098 29 K 0.12476098739927 0.67417752096608 0.65663959111951 39.098 30 K 0.62476098739927 0.82582247903392 0.34336040888049 39.098 31 K 0.87523901260073 0.17417752096608 0.84336040888049 39.098 32 K 0.37523901260073 0.32582247903392 0.15663959111951 39.098 *33 K 0.74333657631423 0.05521918107626 0.46387127514880 39.098 34 K 0.24333657631423 0.44478081892374 0.53612872485120 39.098 35 K 0.25666342368577 0.55521918107626 0.03612872485120 39.098 36 K 0.75666342368577 0.94478081892374 0.96387127514880 39.098 37 K 0.25666342368577 0.94478081892374 0.53612872485120 39.098 38 K 0.75666342368577 0.55521918107626 0.46387127514880 39.098 39 K 0.74333657631423 0.44478081892374 0.96387127514880 39.098 40 K 0.24333657631423 0.05521918107626 0.03612872485120 39.098 *41 K 0.72742448339223 0.18996386294528 0.05667026301729 39.098 42 K 0.22742448339223 0.31003613705472 0.94332973698271 39.098 43 K 0.27257551660777 0.68996386294528 0.44332973698271 39.098 44 K 0.77257551660777 0.81003613705472 0.55667026301729 39.098 45 K 0.27257551660777 0.81003613705472 0.94332973698271 39.098 46 K 0.77257551660777 0.68996386294528 0.05667026301729 39.098 47 K 0.72742448339223 0.31003613705472 0.55667026301729 39.098 48 K 0.22742448339223 0.18996386294528 0.44332973698271 39.098 *49 K 0.54443365632910 0.11366817760372 0.29659286190121 39.098 50 K 0.04443365632910 0.38633182239628 0.70340713809879 39.098 51 K 0.45556634367090 0.61366817760371 0.20340713809879 39.098 52 K 0.95556634367090 0.88633182239629 0.79659286190121 39.098 53 K 0.45556634367090 0.88633182239629 0.70340713809879 39.098 54 K 0.95556634367090 0.61366817760371 0.29659286190121 39.098 55 K 0.54443365632910 0.38633182239628 0.79659286190121 39.098 56 K 0.04443365632910 0.11366817760372 0.20340713809879 39.098 *57 Sn 0.89153742136201 0.43378154951977 0.14951920017393 118.710 58 Sn 0.39153742136201 0.06621845048023 0.85048079982607 118.710 59 Sn 0.10846257863799 0.93378154951977 0.35048079982607 118.710 60 Sn 0.60846257863799 0.56621845048023 0.64951920017393 118.710 61 Sn 0.10846257863799 0.56621845048023 0.85048079982607 118.710 62 Sn 0.60846257863799 0.93378154951977 0.14951920017393 118.710 63 Sn 0.89153742136201 0.06621845048023 0.64951920017393 118.710 64 Sn 0.39153742136201 0.43378154951977 0.35048079982607 118.710 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.510104819999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.335804560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.926230589999999 Atomic positions (fractional): *1 O 0.95934724927420 0.09467167834304 0.34383065768567 15.999 > 1 2 O 0.45934724927420 0.40532832165696 0.65616934231433 15.999 > 2 3 O 0.04065275072580 0.59467167834304 0.15616934231433 15.999 > 3 4 O 0.54065275072580 0.90532832165696 0.84383065768567 15.999 > 4 5 O 0.04065275072580 0.90532832165696 0.65616934231433 15.999 > 5 6 O 0.54065275072580 0.59467167834304 0.34383065768567 15.999 > 6 7 O 0.95934724927420 0.40532832165696 0.84383065768567 15.999 > 7 8 O 0.45934724927420 0.09467167834304 0.15616934231433 15.999 > 8 *9 O 0.62469949310148 0.48210115239371 0.09903796451362 15.999 > 9 10 O 0.12469949310148 0.01789884760629 0.90096203548637 15.999 > 10 11 O 0.37530050689852 0.98210115239371 0.40096203548637 15.999 > 11 12 O 0.87530050689852 0.51789884760629 0.59903796451363 15.999 > 12 13 O 0.37530050689852 0.51789884760629 0.90096203548637 15.999 > 13 14 O 0.87530050689852 0.98210115239371 0.09903796451362 15.999 > 14 15 O 0.62469949310148 0.01789884760629 0.59903796451363 15.999 > 15 16 O 0.12469949310148 0.48210115239371 0.40096203548637 15.999 > 16 *17 O 0.54359654111860 0.35231634897059 0.43277041159289 15.999 > 17 18 O 0.04359654111860 0.14768365102941 0.56722958840711 15.999 > 18 19 O 0.45640345888140 0.85231634897059 0.06722958840711 15.999 > 19 20 O 0.95640345888140 0.64768365102941 0.93277041159289 15.999 > 20 21 O 0.45640345888140 0.64768365102941 0.56722958840711 15.999 > 21 22 O 0.95640345888140 0.85231634897059 0.43277041159289 15.999 > 22 23 O 0.54359654111860 0.14768365102941 0.93277041159289 15.999 > 23 24 O 0.04359654111860 0.35231634897059 0.06722958840711 15.999 > 24 *25 K 0.87523901260073 0.32582247903392 0.34336040888049 39.098 > 25 26 K 0.37523901260073 0.17417752096608 0.65663959111951 39.098 > 26 27 K 0.12476098739927 0.82582247903392 0.15663959111951 39.098 > 27 28 K 0.62476098739927 0.67417752096608 0.84336040888049 39.098 > 28 29 K 0.12476098739927 0.67417752096608 0.65663959111951 39.098 > 29 30 K 0.62476098739927 0.82582247903392 0.34336040888049 39.098 > 30 31 K 0.87523901260073 0.17417752096608 0.84336040888049 39.098 > 31 32 K 0.37523901260073 0.32582247903392 0.15663959111951 39.098 > 32 *33 K 0.74333657631423 0.05521918107626 0.46387127514880 39.098 > 33 34 K 0.24333657631423 0.44478081892374 0.53612872485120 39.098 > 34 35 K 0.25666342368577 0.55521918107626 0.03612872485120 39.098 > 35 36 K 0.75666342368577 0.94478081892374 0.96387127514880 39.098 > 36 37 K 0.25666342368577 0.94478081892374 0.53612872485120 39.098 > 37 38 K 0.75666342368577 0.55521918107626 0.46387127514880 39.098 > 38 39 K 0.74333657631423 0.44478081892374 0.96387127514880 39.098 > 39 40 K 0.24333657631423 0.05521918107626 0.03612872485120 39.098 > 40 *41 K 0.72742448339223 0.18996386294528 0.05667026301729 39.098 > 41 42 K 0.22742448339223 0.31003613705472 0.94332973698271 39.098 > 42 43 K 0.27257551660777 0.68996386294528 0.44332973698271 39.098 > 43 44 K 0.77257551660777 0.81003613705472 0.55667026301729 39.098 > 44 45 K 0.27257551660777 0.81003613705472 0.94332973698271 39.098 > 45 46 K 0.77257551660777 0.68996386294528 0.05667026301729 39.098 > 46 47 K 0.72742448339223 0.31003613705472 0.55667026301729 39.098 > 47 48 K 0.22742448339223 0.18996386294528 0.44332973698271 39.098 > 48 *49 K 0.54443365632910 0.11366817760372 0.29659286190121 39.098 > 49 50 K 0.04443365632910 0.38633182239628 0.70340713809879 39.098 > 50 51 K 0.45556634367090 0.61366817760371 0.20340713809879 39.098 > 51 52 K 0.95556634367090 0.88633182239629 0.79659286190121 39.098 > 52 53 K 0.45556634367090 0.88633182239629 0.70340713809879 39.098 > 53 54 K 0.95556634367090 0.61366817760371 0.29659286190121 39.098 > 54 55 K 0.54443365632910 0.38633182239628 0.79659286190121 39.098 > 55 56 K 0.04443365632910 0.11366817760372 0.20340713809879 39.098 > 56 *57 Sn 0.89153742136201 0.43378154951977 0.14951920017393 118.710 > 57 58 Sn 0.39153742136201 0.06621845048023 0.85048079982607 118.710 > 58 59 Sn 0.10846257863799 0.93378154951977 0.35048079982607 118.710 > 59 60 Sn 0.60846257863799 0.56621845048023 0.64951920017393 118.710 > 60 61 Sn 0.10846257863799 0.56621845048023 0.85048079982607 118.710 > 61 62 Sn 0.60846257863799 0.93378154951977 0.14951920017393 118.710 > 62 63 Sn 0.89153742136201 0.06621845048023 0.64951920017393 118.710 > 63 64 Sn 0.39153742136201 0.43378154951977 0.35048079982607 118.710 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.020209639999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.335804560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.926230589999999 Atomic positions (fractional): *1 O 0.47967362463710 0.09467167834304 0.34383065768567 15.999 > 1 2 O 0.97967362463710 0.09467167834304 0.34383065768567 15.999 > 1 3 O 0.22967362463710 0.40532832165696 0.65616934231433 15.999 > 2 4 O 0.72967362463710 0.40532832165696 0.65616934231433 15.999 > 2 5 O 0.02032637536290 0.59467167834304 0.15616934231433 15.999 > 3 6 O 0.52032637536290 0.59467167834304 0.15616934231433 15.999 > 3 7 O 0.27032637536290 0.90532832165696 0.84383065768567 15.999 > 4 8 O 0.77032637536290 0.90532832165696 0.84383065768567 15.999 > 4 9 O 0.02032637536290 0.90532832165696 0.65616934231433 15.999 > 5 10 O 0.52032637536290 0.90532832165696 0.65616934231433 15.999 > 5 11 O 0.27032637536290 0.59467167834304 0.34383065768567 15.999 > 6 12 O 0.77032637536290 0.59467167834304 0.34383065768567 15.999 > 6 13 O 0.47967362463710 0.40532832165696 0.84383065768567 15.999 > 7 14 O 0.97967362463710 0.40532832165696 0.84383065768567 15.999 > 7 15 O 0.22967362463710 0.09467167834304 0.15616934231433 15.999 > 8 16 O 0.72967362463710 0.09467167834304 0.15616934231433 15.999 > 8 *17 O 0.31234974655074 0.48210115239371 0.09903796451362 15.999 > 9 18 O 0.81234974655074 0.48210115239371 0.09903796451362 15.999 > 9 19 O 0.06234974655074 0.01789884760629 0.90096203548637 15.999 > 10 20 O 0.56234974655074 0.01789884760629 0.90096203548637 15.999 > 10 21 O 0.18765025344926 0.98210115239371 0.40096203548637 15.999 > 11 22 O 0.68765025344926 0.98210115239371 0.40096203548637 15.999 > 11 23 O 0.43765025344926 0.51789884760629 0.59903796451363 15.999 > 12 24 O 0.93765025344926 0.51789884760629 0.59903796451363 15.999 > 12 25 O 0.18765025344926 0.51789884760629 0.90096203548637 15.999 > 13 26 O 0.68765025344926 0.51789884760629 0.90096203548637 15.999 > 13 27 O 0.43765025344926 0.98210115239371 0.09903796451362 15.999 > 14 28 O 0.93765025344926 0.98210115239371 0.09903796451362 15.999 > 14 29 O 0.31234974655074 0.01789884760629 0.59903796451363 15.999 > 15 30 O 0.81234974655074 0.01789884760629 0.59903796451363 15.999 > 15 31 O 0.06234974655074 0.48210115239371 0.40096203548637 15.999 > 16 32 O 0.56234974655074 0.48210115239371 0.40096203548637 15.999 > 16 *33 O 0.27179827055930 0.35231634897059 0.43277041159289 15.999 > 17 34 O 0.77179827055930 0.35231634897059 0.43277041159289 15.999 > 17 35 O 0.02179827055930 0.14768365102941 0.56722958840711 15.999 > 18 36 O 0.52179827055930 0.14768365102941 0.56722958840711 15.999 > 18 37 O 0.22820172944070 0.85231634897059 0.06722958840711 15.999 > 19 38 O 0.72820172944070 0.85231634897059 0.06722958840711 15.999 > 19 39 O 0.47820172944070 0.64768365102941 0.93277041159289 15.999 > 20 40 O 0.97820172944070 0.64768365102941 0.93277041159289 15.999 > 20 41 O 0.22820172944070 0.64768365102941 0.56722958840711 15.999 > 21 42 O 0.72820172944070 0.64768365102941 0.56722958840711 15.999 > 21 43 O 0.47820172944070 0.85231634897059 0.43277041159289 15.999 > 22 44 O 0.97820172944070 0.85231634897059 0.43277041159289 15.999 > 22 45 O 0.27179827055930 0.14768365102941 0.93277041159289 15.999 > 23 46 O 0.77179827055930 0.14768365102941 0.93277041159289 15.999 > 23 47 O 0.02179827055930 0.35231634897059 0.06722958840711 15.999 > 24 48 O 0.52179827055930 0.35231634897059 0.06722958840711 15.999 > 24 *49 K 0.43761950630036 0.32582247903392 0.34336040888049 39.098 > 25 50 K 0.93761950630036 0.32582247903392 0.34336040888049 39.098 > 25 51 K 0.18761950630036 0.17417752096608 0.65663959111951 39.098 > 26 52 K 0.68761950630036 0.17417752096608 0.65663959111951 39.098 > 26 53 K 0.06238049369964 0.82582247903392 0.15663959111951 39.098 > 27 54 K 0.56238049369964 0.82582247903392 0.15663959111951 39.098 > 27 55 K 0.31238049369964 0.67417752096608 0.84336040888049 39.098 > 28 56 K 0.81238049369964 0.67417752096608 0.84336040888049 39.098 > 28 57 K 0.06238049369964 0.67417752096608 0.65663959111951 39.098 > 29 58 K 0.56238049369964 0.67417752096608 0.65663959111951 39.098 > 29 59 K 0.31238049369964 0.82582247903392 0.34336040888049 39.098 > 30 60 K 0.81238049369964 0.82582247903392 0.34336040888049 39.098 > 30 61 K 0.43761950630036 0.17417752096608 0.84336040888049 39.098 > 31 62 K 0.93761950630036 0.17417752096608 0.84336040888049 39.098 > 31 63 K 0.18761950630036 0.32582247903392 0.15663959111951 39.098 > 32 64 K 0.68761950630036 0.32582247903392 0.15663959111951 39.098 > 32 *65 K 0.37166828815711 0.05521918107626 0.46387127514880 39.098 > 33 66 K 0.87166828815711 0.05521918107626 0.46387127514880 39.098 > 33 67 K 0.12166828815711 0.44478081892374 0.53612872485120 39.098 > 34 68 K 0.62166828815711 0.44478081892374 0.53612872485120 39.098 > 34 69 K 0.12833171184289 0.55521918107626 0.03612872485120 39.098 > 35 70 K 0.62833171184289 0.55521918107626 0.03612872485120 39.098 > 35 71 K 0.37833171184289 0.94478081892374 0.96387127514880 39.098 > 36 72 K 0.87833171184289 0.94478081892374 0.96387127514880 39.098 > 36 73 K 0.12833171184289 0.94478081892374 0.53612872485120 39.098 > 37 74 K 0.62833171184289 0.94478081892374 0.53612872485120 39.098 > 37 75 K 0.37833171184289 0.55521918107626 0.46387127514880 39.098 > 38 76 K 0.87833171184289 0.55521918107626 0.46387127514880 39.098 > 38 77 K 0.37166828815711 0.44478081892374 0.96387127514880 39.098 > 39 78 K 0.87166828815711 0.44478081892374 0.96387127514880 39.098 > 39 79 K 0.12166828815711 0.05521918107626 0.03612872485120 39.098 > 40 80 K 0.62166828815711 0.05521918107626 0.03612872485120 39.098 > 40 *81 K 0.36371224169612 0.18996386294528 0.05667026301729 39.098 > 41 82 K 0.86371224169612 0.18996386294528 0.05667026301729 39.098 > 41 83 K 0.11371224169612 0.31003613705472 0.94332973698271 39.098 > 42 84 K 0.61371224169612 0.31003613705472 0.94332973698271 39.098 > 42 85 K 0.13628775830388 0.68996386294528 0.44332973698271 39.098 > 43 86 K 0.63628775830388 0.68996386294528 0.44332973698271 39.098 > 43 87 K 0.38628775830388 0.81003613705472 0.55667026301729 39.098 > 44 88 K 0.88628775830388 0.81003613705472 0.55667026301729 39.098 > 44 89 K 0.13628775830388 0.81003613705472 0.94332973698271 39.098 > 45 90 K 0.63628775830388 0.81003613705472 0.94332973698271 39.098 > 45 91 K 0.38628775830388 0.68996386294528 0.05667026301729 39.098 > 46 92 K 0.88628775830388 0.68996386294528 0.05667026301729 39.098 > 46 93 K 0.36371224169612 0.31003613705472 0.55667026301729 39.098 > 47 94 K 0.86371224169612 0.31003613705472 0.55667026301729 39.098 > 47 95 K 0.11371224169612 0.18996386294528 0.44332973698271 39.098 > 48 96 K 0.61371224169612 0.18996386294528 0.44332973698271 39.098 > 48 *97 K 0.27221682816455 0.11366817760372 0.29659286190121 39.098 > 49 98 K 0.77221682816455 0.11366817760372 0.29659286190121 39.098 > 49 99 K 0.02221682816455 0.38633182239628 0.70340713809879 39.098 > 50 100 K 0.52221682816455 0.38633182239628 0.70340713809879 39.098 > 50 101 K 0.22778317183545 0.61366817760371 0.20340713809879 39.098 > 51 102 K 0.72778317183545 0.61366817760371 0.20340713809879 39.098 > 51 103 K 0.47778317183545 0.88633182239629 0.79659286190121 39.098 > 52 104 K 0.97778317183545 0.88633182239629 0.79659286190121 39.098 > 52 105 K 0.22778317183545 0.88633182239629 0.70340713809879 39.098 > 53 106 K 0.72778317183545 0.88633182239629 0.70340713809879 39.098 > 53 107 K 0.47778317183545 0.61366817760371 0.29659286190121 39.098 > 54 108 K 0.97778317183545 0.61366817760371 0.29659286190121 39.098 > 54 109 K 0.27221682816455 0.38633182239628 0.79659286190121 39.098 > 55 110 K 0.77221682816455 0.38633182239628 0.79659286190121 39.098 > 55 111 K 0.02221682816455 0.11366817760372 0.20340713809879 39.098 > 56 112 K 0.52221682816455 0.11366817760372 0.20340713809879 39.098 > 56 *113 Sn 0.44576871068100 0.43378154951977 0.14951920017393 118.710 > 57 114 Sn 0.94576871068100 0.43378154951977 0.14951920017393 118.710 > 57 115 Sn 0.19576871068100 0.06621845048023 0.85048079982607 118.710 > 58 116 Sn 0.69576871068100 0.06621845048023 0.85048079982607 118.710 > 58 117 Sn 0.05423128931899 0.93378154951977 0.35048079982607 118.710 > 59 118 Sn 0.55423128931900 0.93378154951977 0.35048079982607 118.710 > 59 119 Sn 0.30423128931900 0.56621845048023 0.64951920017393 118.710 > 60 120 Sn 0.80423128931900 0.56621845048023 0.64951920017393 118.710 > 60 121 Sn 0.05423128931899 0.56621845048023 0.85048079982607 118.710 > 61 122 Sn 0.55423128931900 0.56621845048023 0.85048079982607 118.710 > 61 123 Sn 0.30423128931900 0.93378154951977 0.14951920017393 118.710 > 62 124 Sn 0.80423128931900 0.93378154951977 0.14951920017393 118.710 > 62 125 Sn 0.44576871068100 0.06621845048023 0.64951920017393 118.710 > 63 126 Sn 0.94576871068100 0.06621845048023 0.64951920017393 118.710 > 63 127 Sn 0.19576871068100 0.43378154951977 0.35048079982607 118.710 > 64 128 Sn 0.69576871068100 0.43378154951977 0.35048079982607 118.710 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5980919 0.0000000 0.0000000 0.0000000 3.5867111 0.0000000 0.0000000 0.0000000 3.5403118 -------------------------- Born effective charges -------------------------- 1 O -1.7091616 0.6554820 0.0337847 0.5482048 -2.7334647 -0.1285388 -0.1637694 0.1557353 -1.5455468 2 O -1.7091616 -0.6554820 -0.0337847 -0.5482048 -2.7334647 -0.1285388 0.1637694 0.1557353 -1.5455468 3 O -1.7091616 -0.6554820 0.0337847 -0.5482048 -2.7334647 0.1285388 -0.1637694 -0.1557353 -1.5455468 4 O -1.7091616 0.6554820 -0.0337847 0.5482048 -2.7334647 0.1285388 0.1637694 -0.1557353 -1.5455468 5 O -1.7091616 0.6554820 0.0337847 0.5482048 -2.7334647 -0.1285388 -0.1637694 0.1557353 -1.5455468 6 O -1.7091616 -0.6554820 -0.0337847 -0.5482048 -2.7334647 -0.1285388 0.1637694 0.1557353 -1.5455468 7 O -1.7091616 -0.6554820 0.0337847 -0.5482048 -2.7334647 0.1285388 -0.1637694 -0.1557353 -1.5455468 8 O -1.7091616 0.6554820 -0.0337847 0.5482048 -2.7334647 0.1285388 0.1637694 -0.1557353 -1.5455468 9 O -2.5009146 0.3944190 -0.6929507 0.2033660 -1.5076370 0.3056689 -0.3655100 0.3337702 -1.8916862 10 O -2.5009146 -0.3944190 0.6929507 -0.2033660 -1.5076370 0.3056689 0.3655100 0.3337702 -1.8916862 11 O -2.5009146 -0.3944190 -0.6929507 -0.2033660 -1.5076370 -0.3056689 -0.3655100 -0.3337702 -1.8916862 12 O -2.5009146 0.3944190 0.6929507 0.2033660 -1.5076370 -0.3056689 0.3655100 -0.3337702 -1.8916862 13 O -2.5009146 0.3944190 -0.6929507 0.2033660 -1.5076370 0.3056689 -0.3655100 0.3337702 -1.8916862 14 O -2.5009146 -0.3944190 0.6929507 -0.2033660 -1.5076370 0.3056689 0.3655100 0.3337702 -1.8916862 15 O -2.5009146 -0.3944190 -0.6929507 -0.2033660 -1.5076370 -0.3056689 -0.3655100 -0.3337702 -1.8916862 16 O -2.5009146 0.3944190 0.6929507 0.2033660 -1.5076370 -0.3056689 0.3655100 -0.3337702 -1.8916862 17 O -1.7729543 0.1890561 -0.6304862 0.3109083 -1.6842577 0.5734870 -0.4694574 0.2667809 -2.5028249 18 O -1.7729543 -0.1890561 0.6304862 -0.3109083 -1.6842577 0.5734870 0.4694574 0.2667809 -2.5028249 19 O -1.7729543 -0.1890561 -0.6304862 -0.3109083 -1.6842577 -0.5734870 -0.4694574 -0.2667809 -2.5028249 20 O -1.7729543 0.1890561 0.6304862 0.3109083 -1.6842577 -0.5734870 0.4694574 -0.2667809 -2.5028249 21 O -1.7729543 0.1890561 -0.6304862 0.3109083 -1.6842577 0.5734870 -0.4694574 0.2667809 -2.5028249 22 O -1.7729543 -0.1890561 0.6304862 -0.3109083 -1.6842577 0.5734870 0.4694574 0.2667809 -2.5028249 23 O -1.7729543 -0.1890561 -0.6304862 -0.3109083 -1.6842577 -0.5734870 -0.4694574 -0.2667809 -2.5028249 24 O -1.7729543 0.1890561 0.6304862 0.3109083 -1.6842577 -0.5734870 0.4694574 -0.2667809 -2.5028249 25 K 1.3249382 0.0241752 -0.0596295 0.0182841 1.1172620 0.0338686 -0.0332803 0.0262742 0.8042739 26 K 1.3249382 -0.0241752 0.0596295 -0.0182841 1.1172620 0.0338686 0.0332803 0.0262742 0.8042739 27 K 1.3249382 -0.0241752 -0.0596295 -0.0182841 1.1172620 -0.0338686 -0.0332803 -0.0262742 0.8042739 28 K 1.3249382 0.0241752 0.0596295 0.0182841 1.1172620 -0.0338686 0.0332803 -0.0262742 0.8042739 29 K 1.3249382 0.0241752 -0.0596295 0.0182841 1.1172620 0.0338686 -0.0332803 0.0262742 0.8042739 30 K 1.3249382 -0.0241752 0.0596295 -0.0182841 1.1172620 0.0338686 0.0332803 0.0262742 0.8042739 31 K 1.3249382 -0.0241752 -0.0596295 -0.0182841 1.1172620 -0.0338686 -0.0332803 -0.0262742 0.8042739 32 K 1.3249382 0.0241752 0.0596295 0.0182841 1.1172620 -0.0338686 0.0332803 -0.0262742 0.8042739 33 K 1.1750133 -0.0751818 0.0141195 -0.0612346 0.9601789 0.1206408 -0.0023572 0.0858709 1.4182052 34 K 1.1750133 0.0751818 -0.0141195 0.0612346 0.9601789 0.1206408 0.0023572 0.0858709 1.4182052 35 K 1.1750133 0.0751818 0.0141195 0.0612346 0.9601789 -0.1206408 -0.0023572 -0.0858709 1.4182052 36 K 1.1750133 -0.0751818 -0.0141195 -0.0612346 0.9601789 -0.1206408 0.0023572 -0.0858709 1.4182052 37 K 1.1750133 -0.0751818 0.0141195 -0.0612346 0.9601789 0.1206408 -0.0023572 0.0858709 1.4182052 38 K 1.1750133 0.0751818 -0.0141195 0.0612346 0.9601789 0.1206408 0.0023572 0.0858709 1.4182052 39 K 1.1750133 0.0751818 0.0141195 0.0612346 0.9601789 -0.1206408 -0.0023572 -0.0858709 1.4182052 40 K 1.1750133 -0.0751818 -0.0141195 -0.0612346 0.9601789 -0.1206408 0.0023572 -0.0858709 1.4182052 41 K 0.9705970 0.1570813 0.0735593 0.1960900 1.3450981 0.0154836 0.0985763 -0.0028980 1.1757975 42 K 0.9705970 -0.1570813 -0.0735593 -0.1960900 1.3450981 0.0154836 -0.0985763 -0.0028980 1.1757975 43 K 0.9705970 -0.1570813 0.0735593 -0.1960900 1.3450981 -0.0154836 0.0985763 0.0028980 1.1757975 44 K 0.9705970 0.1570813 -0.0735593 0.1960900 1.3450981 -0.0154836 -0.0985763 0.0028980 1.1757975 45 K 0.9705970 0.1570813 0.0735593 0.1960900 1.3450981 0.0154836 0.0985763 -0.0028980 1.1757975 46 K 0.9705970 -0.1570813 -0.0735593 -0.1960900 1.3450981 0.0154836 -0.0985763 -0.0028980 1.1757975 47 K 0.9705970 -0.1570813 0.0735593 -0.1960900 1.3450981 -0.0154836 0.0985763 0.0028980 1.1757975 48 K 0.9705970 0.1570813 -0.0735593 0.1960900 1.3450981 -0.0154836 -0.0985763 0.0028980 1.1757975 49 K 1.1308786 0.1018531 -0.1011009 0.0292272 1.1564026 0.0180087 -0.0740415 0.0194130 1.1387384 50 K 1.1308786 -0.1018531 0.1011009 -0.0292272 1.1564026 0.0180087 0.0740415 0.0194130 1.1387384 51 K 1.1308786 -0.1018531 -0.1011009 -0.0292272 1.1564026 -0.0180087 -0.0740415 -0.0194130 1.1387384 52 K 1.1308786 0.1018531 0.1011009 0.0292272 1.1564026 -0.0180087 0.0740415 -0.0194130 1.1387384 53 K 1.1308786 0.1018531 -0.1011009 0.0292272 1.1564026 0.0180087 -0.0740415 0.0194130 1.1387384 54 K 1.1308786 -0.1018531 0.1011009 -0.0292272 1.1564026 0.0180087 0.0740415 0.0194130 1.1387384 55 K 1.1308786 -0.1018531 -0.1011009 -0.0292272 1.1564026 -0.0180087 -0.0740415 -0.0194130 1.1387384 56 K 1.1308786 0.1018531 0.1011009 0.0292272 1.1564026 -0.0180087 0.0740415 -0.0194130 1.1387384 57 Sn 1.3816034 0.0185880 0.0014417 -0.0103646 1.3464179 0.1532694 0.0447635 0.1397697 1.4030428 58 Sn 1.3816034 -0.0185880 -0.0014417 0.0103646 1.3464179 0.1532694 -0.0447635 0.1397697 1.4030428 59 Sn 1.3816034 -0.0185880 0.0014417 0.0103646 1.3464179 -0.1532694 0.0447635 -0.1397697 1.4030428 60 Sn 1.3816034 0.0185880 -0.0014417 -0.0103646 1.3464179 -0.1532694 -0.0447635 -0.1397697 1.4030428 61 Sn 1.3816034 0.0185880 0.0014417 -0.0103646 1.3464179 0.1532694 0.0447635 0.1397697 1.4030428 62 Sn 1.3816034 -0.0185880 -0.0014417 0.0103646 1.3464179 0.1532694 -0.0447635 0.1397697 1.4030428 63 Sn 1.3816034 -0.0185880 0.0014417 0.0103646 1.3464179 -0.1532694 0.0447635 -0.1397697 1.4030428 64 Sn 1.3816034 0.0185880 -0.0014417 -0.0103646 1.3464179 -0.1532694 -0.0447635 -0.1397697 1.4030428 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 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: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 261 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 510 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4680), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 14), data: (1024, 30) @ (30, 14) |-- (524, 510), data: False |-- (524, 11), data: (524, 25) @ (25, 11) |-- (274, 261), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 960 - Time: 2.761 Solver_block: 200 / 960 - Time: 1.839 Solver_block: 300 / 960 - Time: 2.302 Solver_block: 400 / 960 - Time: 1.844 Solver_block: 500 / 960 - Time: 1.847 Solver_block: 600 / 960 - Time: 2.567 Solver_block: 700 / 960 - Time: 1.360 Solver_block: 800 / 960 - Time: 1.359 Solver_block: 900 / 960 - Time: 1.500 Solver_block: 960 / 960 - Time: 0.990 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 19.478 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 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: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 261 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 510 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4680), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 14), data: (1024, 30) @ (30, 14) |-- (524, 510), data: False |-- (524, 11), data: (524, 25) @ (25, 11) |-- (274, 261), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), 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 01:03:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:03:39]------------------------- 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): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.510104819999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.335804560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.926230589999999 Atomic positions (fractional): 1 O 0.95934724927420 0.09467167834304 0.34383065768567 15.999 2 O 0.45934724927420 0.40532832165696 0.65616934231433 15.999 3 O 0.04065275072580 0.59467167834304 0.15616934231433 15.999 4 O 0.54065275072580 0.90532832165696 0.84383065768567 15.999 5 O 0.04065275072580 0.90532832165696 0.65616934231433 15.999 6 O 0.54065275072580 0.59467167834304 0.34383065768567 15.999 7 O 0.95934724927420 0.40532832165696 0.84383065768567 15.999 8 O 0.45934724927420 0.09467167834304 0.15616934231433 15.999 9 O 0.62469949310148 0.48210115239371 0.09903796451362 15.999 10 O 0.12469949310148 0.01789884760629 0.90096203548637 15.999 11 O 0.37530050689852 0.98210115239371 0.40096203548637 15.999 12 O 0.87530050689852 0.51789884760629 0.59903796451363 15.999 13 O 0.37530050689852 0.51789884760629 0.90096203548637 15.999 14 O 0.87530050689852 0.98210115239371 0.09903796451362 15.999 15 O 0.62469949310148 0.01789884760629 0.59903796451363 15.999 16 O 0.12469949310148 0.48210115239371 0.40096203548637 15.999 17 O 0.54359654111860 0.35231634897059 0.43277041159289 15.999 18 O 0.04359654111860 0.14768365102941 0.56722958840711 15.999 19 O 0.45640345888140 0.85231634897059 0.06722958840711 15.999 20 O 0.95640345888140 0.64768365102941 0.93277041159289 15.999 21 O 0.45640345888140 0.64768365102941 0.56722958840711 15.999 22 O 0.95640345888140 0.85231634897059 0.43277041159289 15.999 23 O 0.54359654111860 0.14768365102941 0.93277041159289 15.999 24 O 0.04359654111860 0.35231634897059 0.06722958840711 15.999 25 K 0.87523901260073 0.32582247903392 0.34336040888049 39.098 26 K 0.37523901260073 0.17417752096608 0.65663959111951 39.098 27 K 0.12476098739927 0.82582247903392 0.15663959111951 39.098 28 K 0.62476098739927 0.67417752096608 0.84336040888049 39.098 29 K 0.12476098739927 0.67417752096608 0.65663959111951 39.098 30 K 0.62476098739927 0.82582247903392 0.34336040888049 39.098 31 K 0.87523901260073 0.17417752096608 0.84336040888049 39.098 32 K 0.37523901260073 0.32582247903392 0.15663959111951 39.098 33 K 0.74333657631423 0.05521918107626 0.46387127514880 39.098 34 K 0.24333657631423 0.44478081892374 0.53612872485120 39.098 35 K 0.25666342368577 0.55521918107626 0.03612872485120 39.098 36 K 0.75666342368577 0.94478081892374 0.96387127514880 39.098 37 K 0.25666342368577 0.94478081892374 0.53612872485120 39.098 38 K 0.75666342368577 0.55521918107626 0.46387127514880 39.098 39 K 0.74333657631423 0.44478081892374 0.96387127514880 39.098 40 K 0.24333657631423 0.05521918107626 0.03612872485120 39.098 41 K 0.72742448339223 0.18996386294528 0.05667026301729 39.098 42 K 0.22742448339223 0.31003613705472 0.94332973698271 39.098 43 K 0.27257551660777 0.68996386294528 0.44332973698271 39.098 44 K 0.77257551660777 0.81003613705472 0.55667026301729 39.098 45 K 0.27257551660777 0.81003613705472 0.94332973698271 39.098 46 K 0.77257551660777 0.68996386294528 0.05667026301729 39.098 47 K 0.72742448339223 0.31003613705472 0.55667026301729 39.098 48 K 0.22742448339223 0.18996386294528 0.44332973698271 39.098 49 K 0.54443365632910 0.11366817760372 0.29659286190121 39.098 50 K 0.04443365632910 0.38633182239628 0.70340713809879 39.098 51 K 0.45556634367090 0.61366817760371 0.20340713809879 39.098 52 K 0.95556634367090 0.88633182239629 0.79659286190121 39.098 53 K 0.45556634367090 0.88633182239629 0.70340713809879 39.098 54 K 0.95556634367090 0.61366817760371 0.29659286190121 39.098 55 K 0.54443365632910 0.38633182239628 0.79659286190121 39.098 56 K 0.04443365632910 0.11366817760372 0.20340713809879 39.098 57 Sn 0.89153742136201 0.43378154951977 0.14951920017393 118.710 58 Sn 0.39153742136201 0.06621845048023 0.85048079982607 118.710 59 Sn 0.10846257863799 0.93378154951977 0.35048079982607 118.710 60 Sn 0.60846257863799 0.56621845048023 0.64951920017393 118.710 61 Sn 0.10846257863799 0.56621845048023 0.85048079982607 118.710 62 Sn 0.60846257863799 0.93378154951977 0.14951920017393 118.710 63 Sn 0.89153742136201 0.06621845048023 0.64951920017393 118.710 64 Sn 0.39153742136201 0.43378154951977 0.35048079982607 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.020209639999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.335804560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.926230589999999 Atomic positions (fractional): 1 O 0.47967362463710 0.09467167834304 0.34383065768567 15.999 > 1 2 O 0.97967362463710 0.09467167834304 0.34383065768567 15.999 > 1 3 O 0.22967362463710 0.40532832165696 0.65616934231433 15.999 > 3 4 O 0.72967362463710 0.40532832165696 0.65616934231433 15.999 > 3 5 O 0.02032637536290 0.59467167834304 0.15616934231433 15.999 > 5 6 O 0.52032637536290 0.59467167834304 0.15616934231433 15.999 > 5 7 O 0.27032637536290 0.90532832165696 0.84383065768567 15.999 > 7 8 O 0.77032637536290 0.90532832165696 0.84383065768567 15.999 > 7 9 O 0.02032637536290 0.90532832165696 0.65616934231433 15.999 > 9 10 O 0.52032637536290 0.90532832165696 0.65616934231433 15.999 > 9 11 O 0.27032637536290 0.59467167834304 0.34383065768567 15.999 > 11 12 O 0.77032637536290 0.59467167834304 0.34383065768567 15.999 > 11 13 O 0.47967362463710 0.40532832165696 0.84383065768567 15.999 > 13 14 O 0.97967362463710 0.40532832165696 0.84383065768567 15.999 > 13 15 O 0.22967362463710 0.09467167834304 0.15616934231433 15.999 > 15 16 O 0.72967362463710 0.09467167834304 0.15616934231433 15.999 > 15 17 O 0.31234974655074 0.48210115239371 0.09903796451362 15.999 > 17 18 O 0.81234974655074 0.48210115239371 0.09903796451362 15.999 > 17 19 O 0.06234974655074 0.01789884760629 0.90096203548637 15.999 > 19 20 O 0.56234974655074 0.01789884760629 0.90096203548637 15.999 > 19 21 O 0.18765025344926 0.98210115239371 0.40096203548637 15.999 > 21 22 O 0.68765025344926 0.98210115239371 0.40096203548637 15.999 > 21 23 O 0.43765025344926 0.51789884760629 0.59903796451363 15.999 > 23 24 O 0.93765025344926 0.51789884760629 0.59903796451363 15.999 > 23 25 O 0.18765025344926 0.51789884760629 0.90096203548637 15.999 > 25 26 O 0.68765025344926 0.51789884760629 0.90096203548637 15.999 > 25 27 O 0.43765025344926 0.98210115239371 0.09903796451362 15.999 > 27 28 O 0.93765025344926 0.98210115239371 0.09903796451362 15.999 > 27 29 O 0.31234974655074 0.01789884760629 0.59903796451363 15.999 > 29 30 O 0.81234974655074 0.01789884760629 0.59903796451363 15.999 > 29 31 O 0.06234974655074 0.48210115239371 0.40096203548637 15.999 > 31 32 O 0.56234974655074 0.48210115239371 0.40096203548637 15.999 > 31 33 O 0.27179827055930 0.35231634897059 0.43277041159289 15.999 > 33 34 O 0.77179827055930 0.35231634897059 0.43277041159289 15.999 > 33 35 O 0.02179827055930 0.14768365102941 0.56722958840711 15.999 > 35 36 O 0.52179827055930 0.14768365102941 0.56722958840711 15.999 > 35 37 O 0.22820172944070 0.85231634897059 0.06722958840711 15.999 > 37 38 O 0.72820172944070 0.85231634897059 0.06722958840711 15.999 > 37 39 O 0.47820172944070 0.64768365102941 0.93277041159289 15.999 > 39 40 O 0.97820172944070 0.64768365102941 0.93277041159289 15.999 > 39 41 O 0.22820172944070 0.64768365102941 0.56722958840711 15.999 > 41 42 O 0.72820172944070 0.64768365102941 0.56722958840711 15.999 > 41 43 O 0.47820172944070 0.85231634897059 0.43277041159289 15.999 > 43 44 O 0.97820172944070 0.85231634897059 0.43277041159289 15.999 > 43 45 O 0.27179827055930 0.14768365102941 0.93277041159289 15.999 > 45 46 O 0.77179827055930 0.14768365102941 0.93277041159289 15.999 > 45 47 O 0.02179827055930 0.35231634897059 0.06722958840711 15.999 > 47 48 O 0.52179827055930 0.35231634897059 0.06722958840711 15.999 > 47 49 K 0.43761950630036 0.32582247903392 0.34336040888049 39.098 > 49 50 K 0.93761950630036 0.32582247903392 0.34336040888049 39.098 > 49 51 K 0.18761950630036 0.17417752096608 0.65663959111951 39.098 > 51 52 K 0.68761950630036 0.17417752096608 0.65663959111951 39.098 > 51 53 K 0.06238049369964 0.82582247903392 0.15663959111951 39.098 > 53 54 K 0.56238049369964 0.82582247903392 0.15663959111951 39.098 > 53 55 K 0.31238049369964 0.67417752096608 0.84336040888049 39.098 > 55 56 K 0.81238049369964 0.67417752096608 0.84336040888049 39.098 > 55 57 K 0.06238049369964 0.67417752096608 0.65663959111951 39.098 > 57 58 K 0.56238049369964 0.67417752096608 0.65663959111951 39.098 > 57 59 K 0.31238049369964 0.82582247903392 0.34336040888049 39.098 > 59 60 K 0.81238049369964 0.82582247903392 0.34336040888049 39.098 > 59 61 K 0.43761950630036 0.17417752096608 0.84336040888049 39.098 > 61 62 K 0.93761950630036 0.17417752096608 0.84336040888049 39.098 > 61 63 K 0.18761950630036 0.32582247903392 0.15663959111951 39.098 > 63 64 K 0.68761950630036 0.32582247903392 0.15663959111951 39.098 > 63 65 K 0.37166828815711 0.05521918107626 0.46387127514880 39.098 > 65 66 K 0.87166828815711 0.05521918107626 0.46387127514880 39.098 > 65 67 K 0.12166828815711 0.44478081892374 0.53612872485120 39.098 > 67 68 K 0.62166828815711 0.44478081892374 0.53612872485120 39.098 > 67 69 K 0.12833171184289 0.55521918107626 0.03612872485120 39.098 > 69 70 K 0.62833171184289 0.55521918107626 0.03612872485120 39.098 > 69 71 K 0.37833171184289 0.94478081892374 0.96387127514880 39.098 > 71 72 K 0.87833171184289 0.94478081892374 0.96387127514880 39.098 > 71 73 K 0.12833171184289 0.94478081892374 0.53612872485120 39.098 > 73 74 K 0.62833171184289 0.94478081892374 0.53612872485120 39.098 > 73 75 K 0.37833171184289 0.55521918107626 0.46387127514880 39.098 > 75 76 K 0.87833171184289 0.55521918107626 0.46387127514880 39.098 > 75 77 K 0.37166828815711 0.44478081892374 0.96387127514880 39.098 > 77 78 K 0.87166828815711 0.44478081892374 0.96387127514880 39.098 > 77 79 K 0.12166828815711 0.05521918107626 0.03612872485120 39.098 > 79 80 K 0.62166828815711 0.05521918107626 0.03612872485120 39.098 > 79 81 K 0.36371224169612 0.18996386294528 0.05667026301729 39.098 > 81 82 K 0.86371224169612 0.18996386294528 0.05667026301729 39.098 > 81 83 K 0.11371224169612 0.31003613705472 0.94332973698271 39.098 > 83 84 K 0.61371224169612 0.31003613705472 0.94332973698271 39.098 > 83 85 K 0.13628775830388 0.68996386294528 0.44332973698271 39.098 > 85 86 K 0.63628775830388 0.68996386294528 0.44332973698271 39.098 > 85 87 K 0.38628775830388 0.81003613705472 0.55667026301729 39.098 > 87 88 K 0.88628775830388 0.81003613705472 0.55667026301729 39.098 > 87 89 K 0.13628775830388 0.81003613705472 0.94332973698271 39.098 > 89 90 K 0.63628775830388 0.81003613705472 0.94332973698271 39.098 > 89 91 K 0.38628775830388 0.68996386294528 0.05667026301729 39.098 > 91 92 K 0.88628775830388 0.68996386294528 0.05667026301729 39.098 > 91 93 K 0.36371224169612 0.31003613705472 0.55667026301729 39.098 > 93 94 K 0.86371224169612 0.31003613705472 0.55667026301729 39.098 > 93 95 K 0.11371224169612 0.18996386294528 0.44332973698271 39.098 > 95 96 K 0.61371224169612 0.18996386294528 0.44332973698271 39.098 > 95 97 K 0.27221682816455 0.11366817760372 0.29659286190121 39.098 > 97 98 K 0.77221682816455 0.11366817760372 0.29659286190121 39.098 > 97 99 K 0.02221682816455 0.38633182239628 0.70340713809879 39.098 > 99 100 K 0.52221682816455 0.38633182239628 0.70340713809879 39.098 > 99 101 K 0.22778317183545 0.61366817760371 0.20340713809879 39.098 > 101 102 K 0.72778317183545 0.61366817760371 0.20340713809879 39.098 > 101 103 K 0.47778317183545 0.88633182239629 0.79659286190121 39.098 > 103 104 K 0.97778317183545 0.88633182239629 0.79659286190121 39.098 > 103 105 K 0.22778317183545 0.88633182239629 0.70340713809879 39.098 > 105 106 K 0.72778317183545 0.88633182239629 0.70340713809879 39.098 > 105 107 K 0.47778317183545 0.61366817760371 0.29659286190121 39.098 > 107 108 K 0.97778317183545 0.61366817760371 0.29659286190121 39.098 > 107 109 K 0.27221682816455 0.38633182239628 0.79659286190121 39.098 > 109 110 K 0.77221682816455 0.38633182239628 0.79659286190121 39.098 > 109 111 K 0.02221682816455 0.11366817760372 0.20340713809879 39.098 > 111 112 K 0.52221682816455 0.11366817760372 0.20340713809879 39.098 > 111 113 Sn 0.44576871068100 0.43378154951977 0.14951920017393 118.710 > 113 114 Sn 0.94576871068100 0.43378154951977 0.14951920017393 118.710 > 113 115 Sn 0.19576871068100 0.06621845048023 0.85048079982607 118.710 > 115 116 Sn 0.69576871068100 0.06621845048023 0.85048079982607 118.710 > 115 117 Sn 0.05423128931899 0.93378154951977 0.35048079982607 118.710 > 117 118 Sn 0.55423128931900 0.93378154951977 0.35048079982607 118.710 > 117 119 Sn 0.30423128931900 0.56621845048023 0.64951920017393 118.710 > 119 120 Sn 0.80423128931900 0.56621845048023 0.64951920017393 118.710 > 119 121 Sn 0.05423128931899 0.56621845048023 0.85048079982607 118.710 > 121 122 Sn 0.55423128931900 0.56621845048023 0.85048079982607 118.710 > 121 123 Sn 0.30423128931900 0.93378154951977 0.14951920017393 118.710 > 123 124 Sn 0.80423128931900 0.93378154951977 0.14951920017393 118.710 > 123 125 Sn 0.44576871068100 0.06621845048023 0.64951920017393 118.710 > 125 126 Sn 0.94576871068100 0.06621845048023 0.64951920017393 118.710 > 125 127 Sn 0.19576871068100 0.43378154951977 0.35048079982607 118.710 > 127 128 Sn 0.69576871068100 0.43378154951977 0.35048079982607 118.710 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5980919 0.0000000 0.0000000 0.0000000 3.5867111 0.0000000 0.0000000 0.0000000 3.5403118 -------------------------- Born effective charges -------------------------- 1 O -1.7091616 0.6554820 0.0337847 0.5482048 -2.7334647 -0.1285388 -0.1637694 0.1557353 -1.5455468 2 O -1.7091616 -0.6554820 -0.0337847 -0.5482048 -2.7334647 -0.1285388 0.1637694 0.1557353 -1.5455468 3 O -1.7091616 -0.6554820 0.0337847 -0.5482048 -2.7334647 0.1285388 -0.1637694 -0.1557353 -1.5455468 4 O -1.7091616 0.6554820 -0.0337847 0.5482048 -2.7334647 0.1285388 0.1637694 -0.1557353 -1.5455468 5 O -1.7091616 0.6554820 0.0337847 0.5482048 -2.7334647 -0.1285388 -0.1637694 0.1557353 -1.5455468 6 O -1.7091616 -0.6554820 -0.0337847 -0.5482048 -2.7334647 -0.1285388 0.1637694 0.1557353 -1.5455468 7 O -1.7091616 -0.6554820 0.0337847 -0.5482048 -2.7334647 0.1285388 -0.1637694 -0.1557353 -1.5455468 8 O -1.7091616 0.6554820 -0.0337847 0.5482048 -2.7334647 0.1285388 0.1637694 -0.1557353 -1.5455468 9 O -2.5009146 0.3944190 -0.6929507 0.2033660 -1.5076370 0.3056689 -0.3655100 0.3337702 -1.8916862 10 O -2.5009146 -0.3944190 0.6929507 -0.2033660 -1.5076370 0.3056689 0.3655100 0.3337702 -1.8916862 11 O -2.5009146 -0.3944190 -0.6929507 -0.2033660 -1.5076370 -0.3056689 -0.3655100 -0.3337702 -1.8916862 12 O -2.5009146 0.3944190 0.6929507 0.2033660 -1.5076370 -0.3056689 0.3655100 -0.3337702 -1.8916862 13 O -2.5009146 0.3944190 -0.6929507 0.2033660 -1.5076370 0.3056689 -0.3655100 0.3337702 -1.8916862 14 O -2.5009146 -0.3944190 0.6929507 -0.2033660 -1.5076370 0.3056689 0.3655100 0.3337702 -1.8916862 15 O -2.5009146 -0.3944190 -0.6929507 -0.2033660 -1.5076370 -0.3056689 -0.3655100 -0.3337702 -1.8916862 16 O -2.5009146 0.3944190 0.6929507 0.2033660 -1.5076370 -0.3056689 0.3655100 -0.3337702 -1.8916862 17 O -1.7729543 0.1890561 -0.6304862 0.3109083 -1.6842577 0.5734870 -0.4694574 0.2667809 -2.5028249 18 O -1.7729543 -0.1890561 0.6304862 -0.3109083 -1.6842577 0.5734870 0.4694574 0.2667809 -2.5028249 19 O -1.7729543 -0.1890561 -0.6304862 -0.3109083 -1.6842577 -0.5734870 -0.4694574 -0.2667809 -2.5028249 20 O -1.7729543 0.1890561 0.6304862 0.3109083 -1.6842577 -0.5734870 0.4694574 -0.2667809 -2.5028249 21 O -1.7729543 0.1890561 -0.6304862 0.3109083 -1.6842577 0.5734870 -0.4694574 0.2667809 -2.5028249 22 O -1.7729543 -0.1890561 0.6304862 -0.3109083 -1.6842577 0.5734870 0.4694574 0.2667809 -2.5028249 23 O -1.7729543 -0.1890561 -0.6304862 -0.3109083 -1.6842577 -0.5734870 -0.4694574 -0.2667809 -2.5028249 24 O -1.7729543 0.1890561 0.6304862 0.3109083 -1.6842577 -0.5734870 0.4694574 -0.2667809 -2.5028249 25 K 1.3249382 0.0241752 -0.0596295 0.0182841 1.1172620 0.0338686 -0.0332803 0.0262742 0.8042739 26 K 1.3249382 -0.0241752 0.0596295 -0.0182841 1.1172620 0.0338686 0.0332803 0.0262742 0.8042739 27 K 1.3249382 -0.0241752 -0.0596295 -0.0182841 1.1172620 -0.0338686 -0.0332803 -0.0262742 0.8042739 28 K 1.3249382 0.0241752 0.0596295 0.0182841 1.1172620 -0.0338686 0.0332803 -0.0262742 0.8042739 29 K 1.3249382 0.0241752 -0.0596295 0.0182841 1.1172620 0.0338686 -0.0332803 0.0262742 0.8042739 30 K 1.3249382 -0.0241752 0.0596295 -0.0182841 1.1172620 0.0338686 0.0332803 0.0262742 0.8042739 31 K 1.3249382 -0.0241752 -0.0596295 -0.0182841 1.1172620 -0.0338686 -0.0332803 -0.0262742 0.8042739 32 K 1.3249382 0.0241752 0.0596295 0.0182841 1.1172620 -0.0338686 0.0332803 -0.0262742 0.8042739 33 K 1.1750133 -0.0751818 0.0141195 -0.0612346 0.9601789 0.1206408 -0.0023572 0.0858709 1.4182052 34 K 1.1750133 0.0751818 -0.0141195 0.0612346 0.9601789 0.1206408 0.0023572 0.0858709 1.4182052 35 K 1.1750133 0.0751818 0.0141195 0.0612346 0.9601789 -0.1206408 -0.0023572 -0.0858709 1.4182052 36 K 1.1750133 -0.0751818 -0.0141195 -0.0612346 0.9601789 -0.1206408 0.0023572 -0.0858709 1.4182052 37 K 1.1750133 -0.0751818 0.0141195 -0.0612346 0.9601789 0.1206408 -0.0023572 0.0858709 1.4182052 38 K 1.1750133 0.0751818 -0.0141195 0.0612346 0.9601789 0.1206408 0.0023572 0.0858709 1.4182052 39 K 1.1750133 0.0751818 0.0141195 0.0612346 0.9601789 -0.1206408 -0.0023572 -0.0858709 1.4182052 40 K 1.1750133 -0.0751818 -0.0141195 -0.0612346 0.9601789 -0.1206408 0.0023572 -0.0858709 1.4182052 41 K 0.9705970 0.1570813 0.0735593 0.1960900 1.3450981 0.0154836 0.0985763 -0.0028980 1.1757975 42 K 0.9705970 -0.1570813 -0.0735593 -0.1960900 1.3450981 0.0154836 -0.0985763 -0.0028980 1.1757975 43 K 0.9705970 -0.1570813 0.0735593 -0.1960900 1.3450981 -0.0154836 0.0985763 0.0028980 1.1757975 44 K 0.9705970 0.1570813 -0.0735593 0.1960900 1.3450981 -0.0154836 -0.0985763 0.0028980 1.1757975 45 K 0.9705970 0.1570813 0.0735593 0.1960900 1.3450981 0.0154836 0.0985763 -0.0028980 1.1757975 46 K 0.9705970 -0.1570813 -0.0735593 -0.1960900 1.3450981 0.0154836 -0.0985763 -0.0028980 1.1757975 47 K 0.9705970 -0.1570813 0.0735593 -0.1960900 1.3450981 -0.0154836 0.0985763 0.0028980 1.1757975 48 K 0.9705970 0.1570813 -0.0735593 0.1960900 1.3450981 -0.0154836 -0.0985763 0.0028980 1.1757975 49 K 1.1308786 0.1018531 -0.1011009 0.0292272 1.1564026 0.0180087 -0.0740415 0.0194130 1.1387384 50 K 1.1308786 -0.1018531 0.1011009 -0.0292272 1.1564026 0.0180087 0.0740415 0.0194130 1.1387384 51 K 1.1308786 -0.1018531 -0.1011009 -0.0292272 1.1564026 -0.0180087 -0.0740415 -0.0194130 1.1387384 52 K 1.1308786 0.1018531 0.1011009 0.0292272 1.1564026 -0.0180087 0.0740415 -0.0194130 1.1387384 53 K 1.1308786 0.1018531 -0.1011009 0.0292272 1.1564026 0.0180087 -0.0740415 0.0194130 1.1387384 54 K 1.1308786 -0.1018531 0.1011009 -0.0292272 1.1564026 0.0180087 0.0740415 0.0194130 1.1387384 55 K 1.1308786 -0.1018531 -0.1011009 -0.0292272 1.1564026 -0.0180087 -0.0740415 -0.0194130 1.1387384 56 K 1.1308786 0.1018531 0.1011009 0.0292272 1.1564026 -0.0180087 0.0740415 -0.0194130 1.1387384 57 Sn 1.3816034 0.0185880 0.0014417 -0.0103646 1.3464179 0.1532694 0.0447635 0.1397697 1.4030428 58 Sn 1.3816034 -0.0185880 -0.0014417 0.0103646 1.3464179 0.1532694 -0.0447635 0.1397697 1.4030428 59 Sn 1.3816034 -0.0185880 0.0014417 0.0103646 1.3464179 -0.1532694 0.0447635 -0.1397697 1.4030428 60 Sn 1.3816034 0.0185880 -0.0014417 -0.0103646 1.3464179 -0.1532694 -0.0447635 -0.1397697 1.4030428 61 Sn 1.3816034 0.0185880 0.0014417 -0.0103646 1.3464179 0.1532694 0.0447635 0.1397697 1.4030428 62 Sn 1.3816034 -0.0185880 -0.0014417 0.0103646 1.3464179 0.1532694 -0.0447635 0.1397697 1.4030428 63 Sn 1.3816034 -0.0185880 0.0014417 0.0103646 1.3464179 -0.1532694 0.0447635 -0.1397697 1.4030428 64 Sn 1.3816034 0.0185880 -0.0014417 -0.0103646 1.3464179 -0.1532694 -0.0447635 -0.1397697 1.4030428 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, 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 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) 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 01:04:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:04:35]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.510104819999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.335804560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.926230589999999 Atomic positions (fractional): 1 O 0.95934724927420 0.09467167834304 0.34383065768567 15.999 2 O 0.45934724927420 0.40532832165696 0.65616934231433 15.999 3 O 0.04065275072580 0.59467167834304 0.15616934231433 15.999 4 O 0.54065275072580 0.90532832165696 0.84383065768567 15.999 5 O 0.04065275072580 0.90532832165696 0.65616934231433 15.999 6 O 0.54065275072580 0.59467167834304 0.34383065768567 15.999 7 O 0.95934724927420 0.40532832165696 0.84383065768567 15.999 8 O 0.45934724927420 0.09467167834304 0.15616934231433 15.999 9 O 0.62469949310148 0.48210115239371 0.09903796451362 15.999 10 O 0.12469949310148 0.01789884760629 0.90096203548637 15.999 11 O 0.37530050689852 0.98210115239371 0.40096203548637 15.999 12 O 0.87530050689852 0.51789884760629 0.59903796451363 15.999 13 O 0.37530050689852 0.51789884760629 0.90096203548637 15.999 14 O 0.87530050689852 0.98210115239371 0.09903796451362 15.999 15 O 0.62469949310148 0.01789884760629 0.59903796451363 15.999 16 O 0.12469949310148 0.48210115239371 0.40096203548637 15.999 17 O 0.54359654111860 0.35231634897059 0.43277041159289 15.999 18 O 0.04359654111860 0.14768365102941 0.56722958840711 15.999 19 O 0.45640345888140 0.85231634897059 0.06722958840711 15.999 20 O 0.95640345888140 0.64768365102941 0.93277041159289 15.999 21 O 0.45640345888140 0.64768365102941 0.56722958840711 15.999 22 O 0.95640345888140 0.85231634897059 0.43277041159289 15.999 23 O 0.54359654111860 0.14768365102941 0.93277041159289 15.999 24 O 0.04359654111860 0.35231634897059 0.06722958840711 15.999 25 K 0.87523901260073 0.32582247903392 0.34336040888049 39.098 26 K 0.37523901260073 0.17417752096608 0.65663959111951 39.098 27 K 0.12476098739927 0.82582247903392 0.15663959111951 39.098 28 K 0.62476098739927 0.67417752096608 0.84336040888049 39.098 29 K 0.12476098739927 0.67417752096608 0.65663959111951 39.098 30 K 0.62476098739927 0.82582247903392 0.34336040888049 39.098 31 K 0.87523901260073 0.17417752096608 0.84336040888049 39.098 32 K 0.37523901260073 0.32582247903392 0.15663959111951 39.098 33 K 0.74333657631423 0.05521918107626 0.46387127514880 39.098 34 K 0.24333657631423 0.44478081892374 0.53612872485120 39.098 35 K 0.25666342368577 0.55521918107626 0.03612872485120 39.098 36 K 0.75666342368577 0.94478081892374 0.96387127514880 39.098 37 K 0.25666342368577 0.94478081892374 0.53612872485120 39.098 38 K 0.75666342368577 0.55521918107626 0.46387127514880 39.098 39 K 0.74333657631423 0.44478081892374 0.96387127514880 39.098 40 K 0.24333657631423 0.05521918107626 0.03612872485120 39.098 41 K 0.72742448339223 0.18996386294528 0.05667026301729 39.098 42 K 0.22742448339223 0.31003613705472 0.94332973698271 39.098 43 K 0.27257551660777 0.68996386294528 0.44332973698271 39.098 44 K 0.77257551660777 0.81003613705472 0.55667026301729 39.098 45 K 0.27257551660777 0.81003613705472 0.94332973698271 39.098 46 K 0.77257551660777 0.68996386294528 0.05667026301729 39.098 47 K 0.72742448339223 0.31003613705472 0.55667026301729 39.098 48 K 0.22742448339223 0.18996386294528 0.44332973698271 39.098 49 K 0.54443365632910 0.11366817760372 0.29659286190121 39.098 50 K 0.04443365632910 0.38633182239628 0.70340713809879 39.098 51 K 0.45556634367090 0.61366817760371 0.20340713809879 39.098 52 K 0.95556634367090 0.88633182239629 0.79659286190121 39.098 53 K 0.45556634367090 0.88633182239629 0.70340713809879 39.098 54 K 0.95556634367090 0.61366817760371 0.29659286190121 39.098 55 K 0.54443365632910 0.38633182239628 0.79659286190121 39.098 56 K 0.04443365632910 0.11366817760372 0.20340713809879 39.098 57 Sn 0.89153742136201 0.43378154951977 0.14951920017393 118.710 58 Sn 0.39153742136201 0.06621845048023 0.85048079982607 118.710 59 Sn 0.10846257863799 0.93378154951977 0.35048079982607 118.710 60 Sn 0.60846257863799 0.56621845048023 0.64951920017393 118.710 61 Sn 0.10846257863799 0.56621845048023 0.85048079982607 118.710 62 Sn 0.60846257863799 0.93378154951977 0.14951920017393 118.710 63 Sn 0.89153742136201 0.06621845048023 0.64951920017393 118.710 64 Sn 0.39153742136201 0.43378154951977 0.35048079982607 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.020209639999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.335804560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.926230589999999 Atomic positions (fractional): 1 O 0.47967362463710 0.09467167834304 0.34383065768567 15.999 > 1 2 O 0.97967362463710 0.09467167834304 0.34383065768567 15.999 > 1 3 O 0.22967362463710 0.40532832165696 0.65616934231433 15.999 > 3 4 O 0.72967362463710 0.40532832165696 0.65616934231433 15.999 > 3 5 O 0.02032637536290 0.59467167834304 0.15616934231433 15.999 > 5 6 O 0.52032637536290 0.59467167834304 0.15616934231433 15.999 > 5 7 O 0.27032637536290 0.90532832165696 0.84383065768567 15.999 > 7 8 O 0.77032637536290 0.90532832165696 0.84383065768567 15.999 > 7 9 O 0.02032637536290 0.90532832165696 0.65616934231433 15.999 > 9 10 O 0.52032637536290 0.90532832165696 0.65616934231433 15.999 > 9 11 O 0.27032637536290 0.59467167834304 0.34383065768567 15.999 > 11 12 O 0.77032637536290 0.59467167834304 0.34383065768567 15.999 > 11 13 O 0.47967362463710 0.40532832165696 0.84383065768567 15.999 > 13 14 O 0.97967362463710 0.40532832165696 0.84383065768567 15.999 > 13 15 O 0.22967362463710 0.09467167834304 0.15616934231433 15.999 > 15 16 O 0.72967362463710 0.09467167834304 0.15616934231433 15.999 > 15 17 O 0.31234974655074 0.48210115239371 0.09903796451362 15.999 > 17 18 O 0.81234974655074 0.48210115239371 0.09903796451362 15.999 > 17 19 O 0.06234974655074 0.01789884760629 0.90096203548637 15.999 > 19 20 O 0.56234974655074 0.01789884760629 0.90096203548637 15.999 > 19 21 O 0.18765025344926 0.98210115239371 0.40096203548637 15.999 > 21 22 O 0.68765025344926 0.98210115239371 0.40096203548637 15.999 > 21 23 O 0.43765025344926 0.51789884760629 0.59903796451363 15.999 > 23 24 O 0.93765025344926 0.51789884760629 0.59903796451363 15.999 > 23 25 O 0.18765025344926 0.51789884760629 0.90096203548637 15.999 > 25 26 O 0.68765025344926 0.51789884760629 0.90096203548637 15.999 > 25 27 O 0.43765025344926 0.98210115239371 0.09903796451362 15.999 > 27 28 O 0.93765025344926 0.98210115239371 0.09903796451362 15.999 > 27 29 O 0.31234974655074 0.01789884760629 0.59903796451363 15.999 > 29 30 O 0.81234974655074 0.01789884760629 0.59903796451363 15.999 > 29 31 O 0.06234974655074 0.48210115239371 0.40096203548637 15.999 > 31 32 O 0.56234974655074 0.48210115239371 0.40096203548637 15.999 > 31 33 O 0.27179827055930 0.35231634897059 0.43277041159289 15.999 > 33 34 O 0.77179827055930 0.35231634897059 0.43277041159289 15.999 > 33 35 O 0.02179827055930 0.14768365102941 0.56722958840711 15.999 > 35 36 O 0.52179827055930 0.14768365102941 0.56722958840711 15.999 > 35 37 O 0.22820172944070 0.85231634897059 0.06722958840711 15.999 > 37 38 O 0.72820172944070 0.85231634897059 0.06722958840711 15.999 > 37 39 O 0.47820172944070 0.64768365102941 0.93277041159289 15.999 > 39 40 O 0.97820172944070 0.64768365102941 0.93277041159289 15.999 > 39 41 O 0.22820172944070 0.64768365102941 0.56722958840711 15.999 > 41 42 O 0.72820172944070 0.64768365102941 0.56722958840711 15.999 > 41 43 O 0.47820172944070 0.85231634897059 0.43277041159289 15.999 > 43 44 O 0.97820172944070 0.85231634897059 0.43277041159289 15.999 > 43 45 O 0.27179827055930 0.14768365102941 0.93277041159289 15.999 > 45 46 O 0.77179827055930 0.14768365102941 0.93277041159289 15.999 > 45 47 O 0.02179827055930 0.35231634897059 0.06722958840711 15.999 > 47 48 O 0.52179827055930 0.35231634897059 0.06722958840711 15.999 > 47 49 K 0.43761950630036 0.32582247903392 0.34336040888049 39.098 > 49 50 K 0.93761950630036 0.32582247903392 0.34336040888049 39.098 > 49 51 K 0.18761950630036 0.17417752096608 0.65663959111951 39.098 > 51 52 K 0.68761950630036 0.17417752096608 0.65663959111951 39.098 > 51 53 K 0.06238049369964 0.82582247903392 0.15663959111951 39.098 > 53 54 K 0.56238049369964 0.82582247903392 0.15663959111951 39.098 > 53 55 K 0.31238049369964 0.67417752096608 0.84336040888049 39.098 > 55 56 K 0.81238049369964 0.67417752096608 0.84336040888049 39.098 > 55 57 K 0.06238049369964 0.67417752096608 0.65663959111951 39.098 > 57 58 K 0.56238049369964 0.67417752096608 0.65663959111951 39.098 > 57 59 K 0.31238049369964 0.82582247903392 0.34336040888049 39.098 > 59 60 K 0.81238049369964 0.82582247903392 0.34336040888049 39.098 > 59 61 K 0.43761950630036 0.17417752096608 0.84336040888049 39.098 > 61 62 K 0.93761950630036 0.17417752096608 0.84336040888049 39.098 > 61 63 K 0.18761950630036 0.32582247903392 0.15663959111951 39.098 > 63 64 K 0.68761950630036 0.32582247903392 0.15663959111951 39.098 > 63 65 K 0.37166828815711 0.05521918107626 0.46387127514880 39.098 > 65 66 K 0.87166828815711 0.05521918107626 0.46387127514880 39.098 > 65 67 K 0.12166828815711 0.44478081892374 0.53612872485120 39.098 > 67 68 K 0.62166828815711 0.44478081892374 0.53612872485120 39.098 > 67 69 K 0.12833171184289 0.55521918107626 0.03612872485120 39.098 > 69 70 K 0.62833171184289 0.55521918107626 0.03612872485120 39.098 > 69 71 K 0.37833171184289 0.94478081892374 0.96387127514880 39.098 > 71 72 K 0.87833171184289 0.94478081892374 0.96387127514880 39.098 > 71 73 K 0.12833171184289 0.94478081892374 0.53612872485120 39.098 > 73 74 K 0.62833171184289 0.94478081892374 0.53612872485120 39.098 > 73 75 K 0.37833171184289 0.55521918107626 0.46387127514880 39.098 > 75 76 K 0.87833171184289 0.55521918107626 0.46387127514880 39.098 > 75 77 K 0.37166828815711 0.44478081892374 0.96387127514880 39.098 > 77 78 K 0.87166828815711 0.44478081892374 0.96387127514880 39.098 > 77 79 K 0.12166828815711 0.05521918107626 0.03612872485120 39.098 > 79 80 K 0.62166828815711 0.05521918107626 0.03612872485120 39.098 > 79 81 K 0.36371224169612 0.18996386294528 0.05667026301729 39.098 > 81 82 K 0.86371224169612 0.18996386294528 0.05667026301729 39.098 > 81 83 K 0.11371224169612 0.31003613705472 0.94332973698271 39.098 > 83 84 K 0.61371224169612 0.31003613705472 0.94332973698271 39.098 > 83 85 K 0.13628775830388 0.68996386294528 0.44332973698271 39.098 > 85 86 K 0.63628775830388 0.68996386294528 0.44332973698271 39.098 > 85 87 K 0.38628775830388 0.81003613705472 0.55667026301729 39.098 > 87 88 K 0.88628775830388 0.81003613705472 0.55667026301729 39.098 > 87 89 K 0.13628775830388 0.81003613705472 0.94332973698271 39.098 > 89 90 K 0.63628775830388 0.81003613705472 0.94332973698271 39.098 > 89 91 K 0.38628775830388 0.68996386294528 0.05667026301729 39.098 > 91 92 K 0.88628775830388 0.68996386294528 0.05667026301729 39.098 > 91 93 K 0.36371224169612 0.31003613705472 0.55667026301729 39.098 > 93 94 K 0.86371224169612 0.31003613705472 0.55667026301729 39.098 > 93 95 K 0.11371224169612 0.18996386294528 0.44332973698271 39.098 > 95 96 K 0.61371224169612 0.18996386294528 0.44332973698271 39.098 > 95 97 K 0.27221682816455 0.11366817760372 0.29659286190121 39.098 > 97 98 K 0.77221682816455 0.11366817760372 0.29659286190121 39.098 > 97 99 K 0.02221682816455 0.38633182239628 0.70340713809879 39.098 > 99 100 K 0.52221682816455 0.38633182239628 0.70340713809879 39.098 > 99 101 K 0.22778317183545 0.61366817760371 0.20340713809879 39.098 > 101 102 K 0.72778317183545 0.61366817760371 0.20340713809879 39.098 > 101 103 K 0.47778317183545 0.88633182239629 0.79659286190121 39.098 > 103 104 K 0.97778317183545 0.88633182239629 0.79659286190121 39.098 > 103 105 K 0.22778317183545 0.88633182239629 0.70340713809879 39.098 > 105 106 K 0.72778317183545 0.88633182239629 0.70340713809879 39.098 > 105 107 K 0.47778317183545 0.61366817760371 0.29659286190121 39.098 > 107 108 K 0.97778317183545 0.61366817760371 0.29659286190121 39.098 > 107 109 K 0.27221682816455 0.38633182239628 0.79659286190121 39.098 > 109 110 K 0.77221682816455 0.38633182239628 0.79659286190121 39.098 > 109 111 K 0.02221682816455 0.11366817760372 0.20340713809879 39.098 > 111 112 K 0.52221682816455 0.11366817760372 0.20340713809879 39.098 > 111 113 Sn 0.44576871068100 0.43378154951977 0.14951920017393 118.710 > 113 114 Sn 0.94576871068100 0.43378154951977 0.14951920017393 118.710 > 113 115 Sn 0.19576871068100 0.06621845048023 0.85048079982607 118.710 > 115 116 Sn 0.69576871068100 0.06621845048023 0.85048079982607 118.710 > 115 117 Sn 0.05423128931899 0.93378154951977 0.35048079982607 118.710 > 117 118 Sn 0.55423128931900 0.93378154951977 0.35048079982607 118.710 > 117 119 Sn 0.30423128931900 0.56621845048023 0.64951920017393 118.710 > 119 120 Sn 0.80423128931900 0.56621845048023 0.64951920017393 118.710 > 119 121 Sn 0.05423128931899 0.56621845048023 0.85048079982607 118.710 > 121 122 Sn 0.55423128931900 0.56621845048023 0.85048079982607 118.710 > 121 123 Sn 0.30423128931900 0.93378154951977 0.14951920017393 118.710 > 123 124 Sn 0.80423128931900 0.93378154951977 0.14951920017393 118.710 > 123 125 Sn 0.44576871068100 0.06621845048023 0.64951920017393 118.710 > 125 126 Sn 0.94576871068100 0.06621845048023 0.64951920017393 118.710 > 125 127 Sn 0.19576871068100 0.43378154951977 0.35048079982607 118.710 > 127 128 Sn 0.69576871068100 0.43378154951977 0.35048079982607 118.710 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.5980919 0.0000000 0.0000000 0.0000000 3.5867111 0.0000000 0.0000000 0.0000000 3.5403118 -------------------------- Born effective charges -------------------------- 1 O -1.7091616 0.6554820 0.0337847 0.5482048 -2.7334647 -0.1285388 -0.1637694 0.1557353 -1.5455468 2 O -1.7091616 -0.6554820 -0.0337847 -0.5482048 -2.7334647 -0.1285388 0.1637694 0.1557353 -1.5455468 3 O -1.7091616 -0.6554820 0.0337847 -0.5482048 -2.7334647 0.1285388 -0.1637694 -0.1557353 -1.5455468 4 O -1.7091616 0.6554820 -0.0337847 0.5482048 -2.7334647 0.1285388 0.1637694 -0.1557353 -1.5455468 5 O -1.7091616 0.6554820 0.0337847 0.5482048 -2.7334647 -0.1285388 -0.1637694 0.1557353 -1.5455468 6 O -1.7091616 -0.6554820 -0.0337847 -0.5482048 -2.7334647 -0.1285388 0.1637694 0.1557353 -1.5455468 7 O -1.7091616 -0.6554820 0.0337847 -0.5482048 -2.7334647 0.1285388 -0.1637694 -0.1557353 -1.5455468 8 O -1.7091616 0.6554820 -0.0337847 0.5482048 -2.7334647 0.1285388 0.1637694 -0.1557353 -1.5455468 9 O -2.5009146 0.3944190 -0.6929507 0.2033660 -1.5076370 0.3056689 -0.3655100 0.3337702 -1.8916862 10 O -2.5009146 -0.3944190 0.6929507 -0.2033660 -1.5076370 0.3056689 0.3655100 0.3337702 -1.8916862 11 O -2.5009146 -0.3944190 -0.6929507 -0.2033660 -1.5076370 -0.3056689 -0.3655100 -0.3337702 -1.8916862 12 O -2.5009146 0.3944190 0.6929507 0.2033660 -1.5076370 -0.3056689 0.3655100 -0.3337702 -1.8916862 13 O -2.5009146 0.3944190 -0.6929507 0.2033660 -1.5076370 0.3056689 -0.3655100 0.3337702 -1.8916862 14 O -2.5009146 -0.3944190 0.6929507 -0.2033660 -1.5076370 0.3056689 0.3655100 0.3337702 -1.8916862 15 O -2.5009146 -0.3944190 -0.6929507 -0.2033660 -1.5076370 -0.3056689 -0.3655100 -0.3337702 -1.8916862 16 O -2.5009146 0.3944190 0.6929507 0.2033660 -1.5076370 -0.3056689 0.3655100 -0.3337702 -1.8916862 17 O -1.7729543 0.1890561 -0.6304862 0.3109083 -1.6842577 0.5734870 -0.4694574 0.2667809 -2.5028249 18 O -1.7729543 -0.1890561 0.6304862 -0.3109083 -1.6842577 0.5734870 0.4694574 0.2667809 -2.5028249 19 O -1.7729543 -0.1890561 -0.6304862 -0.3109083 -1.6842577 -0.5734870 -0.4694574 -0.2667809 -2.5028249 20 O -1.7729543 0.1890561 0.6304862 0.3109083 -1.6842577 -0.5734870 0.4694574 -0.2667809 -2.5028249 21 O -1.7729543 0.1890561 -0.6304862 0.3109083 -1.6842577 0.5734870 -0.4694574 0.2667809 -2.5028249 22 O -1.7729543 -0.1890561 0.6304862 -0.3109083 -1.6842577 0.5734870 0.4694574 0.2667809 -2.5028249 23 O -1.7729543 -0.1890561 -0.6304862 -0.3109083 -1.6842577 -0.5734870 -0.4694574 -0.2667809 -2.5028249 24 O -1.7729543 0.1890561 0.6304862 0.3109083 -1.6842577 -0.5734870 0.4694574 -0.2667809 -2.5028249 25 K 1.3249382 0.0241752 -0.0596295 0.0182841 1.1172620 0.0338686 -0.0332803 0.0262742 0.8042739 26 K 1.3249382 -0.0241752 0.0596295 -0.0182841 1.1172620 0.0338686 0.0332803 0.0262742 0.8042739 27 K 1.3249382 -0.0241752 -0.0596295 -0.0182841 1.1172620 -0.0338686 -0.0332803 -0.0262742 0.8042739 28 K 1.3249382 0.0241752 0.0596295 0.0182841 1.1172620 -0.0338686 0.0332803 -0.0262742 0.8042739 29 K 1.3249382 0.0241752 -0.0596295 0.0182841 1.1172620 0.0338686 -0.0332803 0.0262742 0.8042739 30 K 1.3249382 -0.0241752 0.0596295 -0.0182841 1.1172620 0.0338686 0.0332803 0.0262742 0.8042739 31 K 1.3249382 -0.0241752 -0.0596295 -0.0182841 1.1172620 -0.0338686 -0.0332803 -0.0262742 0.8042739 32 K 1.3249382 0.0241752 0.0596295 0.0182841 1.1172620 -0.0338686 0.0332803 -0.0262742 0.8042739 33 K 1.1750133 -0.0751818 0.0141195 -0.0612346 0.9601789 0.1206408 -0.0023572 0.0858709 1.4182052 34 K 1.1750133 0.0751818 -0.0141195 0.0612346 0.9601789 0.1206408 0.0023572 0.0858709 1.4182052 35 K 1.1750133 0.0751818 0.0141195 0.0612346 0.9601789 -0.1206408 -0.0023572 -0.0858709 1.4182052 36 K 1.1750133 -0.0751818 -0.0141195 -0.0612346 0.9601789 -0.1206408 0.0023572 -0.0858709 1.4182052 37 K 1.1750133 -0.0751818 0.0141195 -0.0612346 0.9601789 0.1206408 -0.0023572 0.0858709 1.4182052 38 K 1.1750133 0.0751818 -0.0141195 0.0612346 0.9601789 0.1206408 0.0023572 0.0858709 1.4182052 39 K 1.1750133 0.0751818 0.0141195 0.0612346 0.9601789 -0.1206408 -0.0023572 -0.0858709 1.4182052 40 K 1.1750133 -0.0751818 -0.0141195 -0.0612346 0.9601789 -0.1206408 0.0023572 -0.0858709 1.4182052 41 K 0.9705970 0.1570813 0.0735593 0.1960900 1.3450981 0.0154836 0.0985763 -0.0028980 1.1757975 42 K 0.9705970 -0.1570813 -0.0735593 -0.1960900 1.3450981 0.0154836 -0.0985763 -0.0028980 1.1757975 43 K 0.9705970 -0.1570813 0.0735593 -0.1960900 1.3450981 -0.0154836 0.0985763 0.0028980 1.1757975 44 K 0.9705970 0.1570813 -0.0735593 0.1960900 1.3450981 -0.0154836 -0.0985763 0.0028980 1.1757975 45 K 0.9705970 0.1570813 0.0735593 0.1960900 1.3450981 0.0154836 0.0985763 -0.0028980 1.1757975 46 K 0.9705970 -0.1570813 -0.0735593 -0.1960900 1.3450981 0.0154836 -0.0985763 -0.0028980 1.1757975 47 K 0.9705970 -0.1570813 0.0735593 -0.1960900 1.3450981 -0.0154836 0.0985763 0.0028980 1.1757975 48 K 0.9705970 0.1570813 -0.0735593 0.1960900 1.3450981 -0.0154836 -0.0985763 0.0028980 1.1757975 49 K 1.1308786 0.1018531 -0.1011009 0.0292272 1.1564026 0.0180087 -0.0740415 0.0194130 1.1387384 50 K 1.1308786 -0.1018531 0.1011009 -0.0292272 1.1564026 0.0180087 0.0740415 0.0194130 1.1387384 51 K 1.1308786 -0.1018531 -0.1011009 -0.0292272 1.1564026 -0.0180087 -0.0740415 -0.0194130 1.1387384 52 K 1.1308786 0.1018531 0.1011009 0.0292272 1.1564026 -0.0180087 0.0740415 -0.0194130 1.1387384 53 K 1.1308786 0.1018531 -0.1011009 0.0292272 1.1564026 0.0180087 -0.0740415 0.0194130 1.1387384 54 K 1.1308786 -0.1018531 0.1011009 -0.0292272 1.1564026 0.0180087 0.0740415 0.0194130 1.1387384 55 K 1.1308786 -0.1018531 -0.1011009 -0.0292272 1.1564026 -0.0180087 -0.0740415 -0.0194130 1.1387384 56 K 1.1308786 0.1018531 0.1011009 0.0292272 1.1564026 -0.0180087 0.0740415 -0.0194130 1.1387384 57 Sn 1.3816034 0.0185880 0.0014417 -0.0103646 1.3464179 0.1532694 0.0447635 0.1397697 1.4030428 58 Sn 1.3816034 -0.0185880 -0.0014417 0.0103646 1.3464179 0.1532694 -0.0447635 0.1397697 1.4030428 59 Sn 1.3816034 -0.0185880 0.0014417 0.0103646 1.3464179 -0.1532694 0.0447635 -0.1397697 1.4030428 60 Sn 1.3816034 0.0185880 -0.0014417 -0.0103646 1.3464179 -0.1532694 -0.0447635 -0.1397697 1.4030428 61 Sn 1.3816034 0.0185880 0.0014417 -0.0103646 1.3464179 0.1532694 0.0447635 0.1397697 1.4030428 62 Sn 1.3816034 -0.0185880 -0.0014417 0.0103646 1.3464179 0.1532694 -0.0447635 0.1397697 1.4030428 63 Sn 1.3816034 -0.0185880 0.0014417 0.0103646 1.3464179 -0.1532694 0.0447635 -0.1397697 1.4030428 64 Sn 1.3816034 0.0185880 -0.0014417 -0.0103646 1.3464179 -0.1532694 -0.0447635 -0.1397697 1.4030428 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 4 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.37, Number of G-points: 307, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 30 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 0.895 ( 0.000 0.000 0.000) 0.000 0.970 ( 0.000 0.000 0.000) 0.000 1.167 ( 0.000 0.000 0.000) 0.000 1.168 ( 0.000 0.000 0.000) 0.000 1.319 ( 0.000 0.000 0.000) 0.000 1.505 ( 0.000 0.000 0.000) 0.000 1.579 ( 0.000 0.000 0.000) 0.000 1.636 ( 0.000 0.000 0.000) 0.000 1.658 ( 0.000 0.000 0.000) 0.000 1.754 ( 0.000 0.000 0.000) 0.000 1.848 ( 0.000 0.000 0.000) 0.000 1.856 ( 0.000 0.000 0.000) 0.000 1.889 ( 0.000 0.000 0.000) 0.000 1.955 ( 0.000 0.000 0.000) 0.000 2.117 ( 0.000 0.000 0.000) 0.000 2.133 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 0.000) 0.000 2.240 ( 0.000 0.000 0.000) 0.000 2.262 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.313 ( 0.000 0.000 0.000) 0.000 2.410 ( 0.000 0.000 0.000) 0.000 2.430 ( 0.000 0.000 0.000) 0.000 2.485 ( 0.000 0.000 0.000) 0.000 2.498 ( 0.000 0.000 0.000) 0.000 2.499 ( 0.000 0.000 0.000) 0.000 2.547 ( 0.000 0.000 0.000) 0.000 2.584 ( 0.000 0.000 0.000) 0.000 2.606 ( 0.000 0.000 0.000) 0.000 2.617 ( 0.000 0.000 0.000) 0.000 2.635 ( 0.000 0.000 0.000) 0.000 2.665 ( 0.000 0.000 0.000) 0.000 2.721 ( 0.000 0.000 0.000) 0.000 2.802 ( 0.000 0.000 0.000) 0.000 2.835 ( 0.000 0.000 0.000) 0.000 2.865 ( 0.000 0.000 0.000) 0.000 2.888 ( 0.000 0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 2.978 ( 0.000 0.000 0.000) 0.000 2.978 ( 0.000 0.000 0.000) 0.000 3.026 ( 0.000 0.000 0.000) 0.000 3.027 ( 0.000 0.000 0.000) 0.000 3.109 ( 0.000 0.000 0.000) 0.000 3.110 ( 0.000 0.000 0.000) 0.000 3.113 ( 0.000 0.000 0.000) 0.000 3.131 ( 0.000 0.000 0.000) 0.000 3.140 ( 0.000 0.000 0.000) 0.000 3.156 ( 0.000 0.000 0.000) 0.000 3.172 ( 0.000 0.000 0.000) 0.000 3.224 ( 0.000 0.000 0.000) 0.000 3.243 ( 0.000 0.000 0.000) 0.000 3.301 ( 0.000 0.000 0.000) 0.000 3.330 ( 0.000 0.000 0.000) 0.000 3.353 ( 0.000 0.000 0.000) 0.000 3.359 ( 0.000 0.000 0.000) 0.000 3.382 ( 0.000 0.000 0.000) 0.000 3.408 ( 0.000 0.000 0.000) 0.000 3.436 ( 0.000 0.000 0.000) 0.000 3.499 ( 0.000 0.000 0.000) 0.000 3.505 ( 0.000 0.000 0.000) 0.000 3.515 ( 0.000 0.000 0.000) 0.000 3.619 ( 0.000 0.000 0.000) 0.000 3.621 ( 0.000 0.000 0.000) 0.000 3.644 ( 0.000 0.000 0.000) 0.000 3.676 ( 0.000 0.000 0.000) 0.000 3.716 ( 0.000 0.000 0.000) 0.000 3.765 ( 0.000 0.000 0.000) 0.000 3.775 ( 0.000 0.000 0.000) 0.000 3.805 ( 0.000 0.000 0.000) 0.000 3.814 ( 0.000 0.000 0.000) 0.000 3.815 ( 0.000 0.000 0.000) 0.000 3.873 ( 0.000 0.000 0.000) 0.000 3.888 ( 0.000 0.000 0.000) 0.000 3.890 ( 0.000 0.000 0.000) 0.000 3.894 ( 0.000 0.000 0.000) 0.000 3.951 ( 0.000 0.000 0.000) 0.000 4.007 ( 0.000 0.000 0.000) 0.000 4.251 ( 0.000 0.000 0.000) 0.000 4.265 ( 0.000 0.000 0.000) 0.000 4.320 ( 0.000 0.000 0.000) 0.000 4.346 ( 0.000 0.000 0.000) 0.000 4.347 ( 0.000 0.000 0.000) 0.000 4.361 ( 0.000 0.000 0.000) 0.000 4.399 ( 0.000 0.000 0.000) 0.000 4.428 ( 0.000 0.000 0.000) 0.000 4.462 ( 0.000 0.000 0.000) 0.000 4.472 ( 0.000 0.000 0.000) 0.000 4.491 ( 0.000 0.000 0.000) 0.000 4.493 ( 0.000 0.000 0.000) 0.000 4.521 ( 0.000 0.000 0.000) 0.000 4.567 ( 0.000 0.000 0.000) 0.000 4.579 ( 0.000 0.000 0.000) 0.000 4.656 ( 0.000 0.000 0.000) 0.000 4.691 ( 0.000 0.000 0.000) 0.000 4.704 ( 0.000 0.000 0.000) 0.000 4.709 ( 0.000 0.000 0.000) 0.000 4.822 ( 0.000 0.000 0.000) 0.000 4.824 ( 0.000 0.000 0.000) 0.000 4.894 ( 0.000 0.000 0.000) 0.000 4.944 ( 0.000 0.000 0.000) 0.000 4.952 ( 0.000 0.000 0.000) 0.000 5.065 ( 0.000 0.000 0.000) 0.000 5.075 ( 0.000 0.000 0.000) 0.000 5.107 ( 0.000 0.000 0.000) 0.000 5.111 ( 0.000 0.000 0.000) 0.000 5.263 ( 0.000 0.000 0.000) 0.000 5.271 ( 0.000 0.000 0.000) 0.000 5.397 ( 0.000 0.000 0.000) 0.000 5.398 ( 0.000 0.000 0.000) 0.000 5.410 ( 0.000 0.000 0.000) 0.000 5.416 ( 0.000 0.000 0.000) 0.000 5.467 ( 0.000 0.000 0.000) 0.000 5.473 ( 0.000 0.000 0.000) 0.000 5.495 ( 0.000 0.000 0.000) 0.000 5.516 ( 0.000 0.000 0.000) 0.000 5.560 ( 0.000 0.000 0.000) 0.000 5.616 ( 0.000 0.000 0.000) 0.000 5.733 ( 0.000 0.000 0.000) 0.000 5.751 ( 0.000 0.000 0.000) 0.000 5.766 ( 0.000 0.000 0.000) 0.000 5.810 ( 0.000 0.000 0.000) 0.000 5.836 ( 0.000 0.000 0.000) 0.000 5.845 ( 0.000 0.000 0.000) 0.000 5.946 ( 0.000 0.000 0.000) 0.000 5.957 ( 0.000 0.000 0.000) 0.000 5.964 ( 0.000 0.000 0.000) 0.000 6.016 ( 0.000 0.000 0.000) 0.000 6.041 ( 0.000 0.000 0.000) 0.000 6.110 ( 0.000 0.000 0.000) 0.000 6.159 ( 0.000 0.000 0.000) 0.000 6.236 ( 0.000 0.000 0.000) 0.000 6.457 ( 0.000 0.000 0.000) 0.000 6.596 ( 0.000 0.000 0.000) 0.000 6.644 ( 0.000 0.000 0.000) 0.000 6.648 ( 0.000 0.000 0.000) 0.000 6.759 ( 0.000 0.000 0.000) 0.000 6.779 ( 0.000 0.000 0.000) 0.000 6.854 ( 0.000 0.000 0.000) 0.000 6.903 ( 0.000 0.000 0.000) 0.000 7.783 ( 0.000 0.000 0.000) 0.000 7.862 ( 0.000 0.000 0.000) 0.000 7.869 ( 0.000 0.000 0.000) 0.000 7.871 ( 0.000 0.000 0.000) 0.000 7.963 ( 0.000 0.000 0.000) 0.000 8.052 ( 0.000 0.000 0.000) 0.000 8.248 ( 0.000 0.000 0.000) 0.000 8.296 ( 0.000 0.000 0.000) 0.000 8.374 ( 0.000 0.000 0.000) 0.000 8.484 ( 0.000 0.000 0.000) 0.000 8.582 ( 0.000 0.000 0.000) 0.000 8.608 ( 0.000 0.000 0.000) 0.000 8.649 ( 0.000 0.000 0.000) 0.000 8.660 ( 0.000 0.000 0.000) 0.000 8.969 ( 0.000 0.000 0.000) 0.000 9.153 ( 0.000 0.000 0.000) 0.000 9.368 ( 0.000 0.000 0.000) 0.000 9.467 ( 0.000 0.000 0.000) 0.000 9.697 ( 0.000 0.000 0.000) 0.000 9.987 ( 0.000 0.000 0.000) 0.000 10.023 ( 0.000 0.000 0.000) 0.000 10.061 ( 0.000 0.000 0.000) 0.000 10.079 ( 0.000 0.000 0.000) 0.000 10.234 ( 0.000 0.000 0.000) 0.000 13.464 ( 0.000 0.000 0.000) 0.000 13.551 ( 0.000 0.000 0.000) 0.000 13.668 ( 0.000 0.000 0.000) 0.000 13.688 ( 0.000 0.000 0.000) 0.000 13.701 ( 0.000 0.000 0.000) 0.000 13.704 ( 0.000 0.000 0.000) 0.000 13.714 ( 0.000 0.000 0.000) 0.000 13.727 ( 0.000 0.000 0.000) 0.000 13.809 ( 0.000 0.000 0.000) 0.000 13.830 ( 0.000 0.000 0.000) 0.000 13.850 ( 0.000 0.000 0.000) 0.000 14.028 ( 0.000 0.000 0.000) 0.000 14.057 ( 0.000 0.000 0.000) 0.000 14.135 ( 0.000 0.000 0.000) 0.000 14.568 ( 0.000 0.000 0.000) 0.000 14.744 ( 0.000 0.000 0.000) 0.000 15.238 ( 0.000 0.000 0.000) 0.000 15.363 ( 0.000 0.000 0.000) 0.000 15.420 ( 0.000 0.000 0.000) 0.000 15.896 ( 0.000 0.000 0.000) 0.000 15.945 ( 0.000 0.000 0.000) 0.000 15.952 ( 0.000 0.000 0.000) 0.000 16.049 ( 0.000 0.000 0.000) 0.000 16.116 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.404 ( 20.918 0.000 0.000) 20.918 0.406 ( 20.909 0.000 0.000) 20.909 0.810 ( 40.726 0.000 0.000) 40.726 1.037 ( 6.537 0.000 0.000) 6.537 1.155 ( 22.036 0.000 0.000) 22.036 1.195 ( 3.663 0.000 0.000) 3.663 1.216 ( 4.772 0.000 0.000) 4.772 1.365 ( 4.631 0.000 0.000) 4.631 1.614 ( 10.361 0.000 0.000) 10.361 1.627 ( -0.370 0.000 0.000) 0.370 1.692 ( 9.703 0.000 0.000) 9.703 1.753 ( 9.814 0.000 0.000) 9.814 1.802 ( 3.993 0.000 0.000) 3.993 1.837 ( -6.220 0.000 0.000) 6.220 1.910 ( 5.175 0.000 0.000) 5.175 1.928 ( 6.941 0.000 0.000) 6.941 1.973 ( 0.638 0.000 0.000) 0.638 2.122 ( 0.244 0.000 0.000) 0.244 2.150 ( 1.298 0.000 0.000) 1.298 2.164 ( 2.794 0.000 0.000) 2.794 2.237 ( -1.896 0.000 0.000) 1.896 2.253 ( -6.278 0.000 0.000) 6.278 2.288 ( 3.082 0.000 0.000) 3.082 2.316 ( -4.416 0.000 0.000) 4.416 2.329 ( -8.626 0.000 0.000) 8.626 2.337 ( -2.305 0.000 0.000) 2.305 2.369 ( -3.260 0.000 0.000) 3.260 2.434 ( 0.231 0.000 0.000) 0.231 2.452 ( -2.742 0.000 0.000) 2.742 2.507 ( -2.364 0.000 0.000) 2.364 2.541 ( -4.636 0.000 0.000) 4.636 2.589 ( -0.275 0.000 0.000) 0.275 2.599 ( -6.160 0.000 0.000) 6.160 2.617 ( 2.644 0.000 0.000) 2.644 2.644 ( -3.380 0.000 0.000) 3.380 2.660 ( 6.463 0.000 0.000) 6.463 2.730 ( -2.168 0.000 0.000) 2.168 2.770 ( -5.229 0.000 0.000) 5.229 2.827 ( -3.036 0.000 0.000) 3.036 2.837 ( -1.477 0.000 0.000) 1.477 2.845 ( -1.683 0.000 0.000) 1.683 2.912 ( 2.347 0.000 0.000) 2.347 2.963 ( -3.427 0.000 0.000) 3.427 2.998 ( -2.620 0.000 0.000) 2.620 3.007 ( 7.571 0.000 0.000) 7.571 3.031 ( -0.058 0.000 0.000) 0.058 3.068 ( 5.137 0.000 0.000) 5.137 3.078 ( -3.035 0.000 0.000) 3.035 3.112 ( 0.103 0.000 0.000) 0.103 3.129 ( 0.377 0.000 0.000) 0.377 3.134 ( 0.275 0.000 0.000) 0.275 3.148 ( -1.130 0.000 0.000) 1.130 3.162 ( -1.156 0.000 0.000) 1.156 3.196 ( -0.910 0.000 0.000) 0.910 3.218 ( -4.892 0.000 0.000) 4.892 3.239 ( -0.015 0.000 0.000) 0.015 3.243 ( 3.926 0.000 0.000) 3.926 3.295 ( -2.007 0.000 0.000) 2.007 3.358 ( -1.345 0.000 0.000) 1.345 3.371 ( -0.757 0.000 0.000) 0.757 3.381 ( 0.254 0.000 0.000) 0.254 3.417 ( 0.058 0.000 0.000) 0.058 3.497 ( 0.484 0.000 0.000) 0.484 3.503 ( 5.705 0.000 0.000) 5.705 3.529 ( 1.007 0.000 0.000) 1.007 3.558 ( 3.247 0.000 0.000) 3.247 3.581 ( -2.178 0.000 0.000) 2.178 3.626 ( -2.550 0.000 0.000) 2.550 3.639 ( -2.150 0.000 0.000) 2.150 3.641 ( -0.349 0.000 0.000) 0.349 3.675 ( -2.053 0.000 0.000) 2.053 3.728 ( -2.305 0.000 0.000) 2.305 3.732 ( -0.992 0.000 0.000) 0.992 3.825 ( 1.308 0.000 0.000) 1.308 3.842 ( 0.891 0.000 0.000) 0.891 3.856 ( 1.259 0.000 0.000) 1.259 3.880 ( 2.957 0.000 0.000) 2.957 3.918 ( 2.760 0.000 0.000) 2.760 3.918 ( -3.219 0.000 0.000) 3.219 3.955 ( 0.027 0.000 0.000) 0.027 4.069 ( -0.148 0.000 0.000) 0.148 4.144 ( 4.949 0.000 0.000) 4.949 4.144 ( -4.510 0.000 0.000) 4.510 4.219 ( -7.712 0.000 0.000) 7.712 4.227 ( -0.699 0.000 0.000) 0.699 4.330 ( -5.436 0.000 0.000) 5.436 4.378 ( 2.361 0.000 0.000) 2.361 4.398 ( 2.913 0.000 0.000) 2.913 4.402 ( -0.044 0.000 0.000) 0.044 4.417 ( 2.140 0.000 0.000) 2.140 4.425 ( -3.680 0.000 0.000) 3.680 4.472 ( -3.820 0.000 0.000) 3.820 4.478 ( 0.447 0.000 0.000) 0.447 4.538 ( -0.307 0.000 0.000) 0.307 4.549 ( 0.635 0.000 0.000) 0.635 4.571 ( 5.093 0.000 0.000) 5.093 4.631 ( 5.248 0.000 0.000) 5.248 4.653 ( -0.917 0.000 0.000) 0.917 4.690 ( -0.181 0.000 0.000) 0.181 4.707 ( 1.273 0.000 0.000) 1.273 4.739 ( 1.652 0.000 0.000) 1.652 4.766 ( -2.933 0.000 0.000) 2.933 4.943 ( 0.011 0.000 0.000) 0.011 4.949 ( -0.295 0.000 0.000) 0.295 4.960 ( 4.067 0.000 0.000) 4.067 4.986 ( -1.747 0.000 0.000) 1.747 5.069 ( -3.334 0.000 0.000) 3.334 5.070 ( 0.550 0.000 0.000) 0.550 5.083 ( 0.954 0.000 0.000) 0.954 5.084 ( -2.723 0.000 0.000) 2.723 5.265 ( -1.681 0.000 0.000) 1.681 5.280 ( 1.264 0.000 0.000) 1.264 5.346 ( -5.013 0.000 0.000) 5.013 5.360 ( -3.231 0.000 0.000) 3.231 5.366 ( -3.095 0.000 0.000) 3.095 5.439 ( -2.578 0.000 0.000) 2.578 5.446 ( 1.277 0.000 0.000) 1.277 5.475 ( -3.365 0.000 0.000) 3.365 5.488 ( 1.206 0.000 0.000) 1.206 5.503 ( -2.222 0.000 0.000) 2.222 5.569 ( -2.881 0.000 0.000) 2.881 5.595 ( -2.577 0.000 0.000) 2.577 5.679 ( -6.494 0.000 0.000) 6.494 5.730 ( -1.279 0.000 0.000) 1.279 5.769 ( 0.609 0.000 0.000) 0.609 5.789 ( -3.963 0.000 0.000) 3.963 5.817 ( 0.874 0.000 0.000) 0.874 5.864 ( 1.772 0.000 0.000) 1.772 5.882 ( -4.718 0.000 0.000) 4.718 5.960 ( -0.347 0.000 0.000) 0.347 5.963 ( 0.759 0.000 0.000) 0.759 6.013 ( -2.403 0.000 0.000) 2.403 6.123 ( 6.908 0.000 0.000) 6.908 6.125 ( 1.485 0.000 0.000) 1.485 6.191 ( 2.407 0.000 0.000) 2.407 6.358 ( -1.501 0.000 0.000) 1.501 6.497 ( 3.922 0.000 0.000) 3.922 6.614 ( 1.994 0.000 0.000) 1.994 6.619 ( -1.621 0.000 0.000) 1.621 6.803 ( 2.361 0.000 0.000) 2.361 6.835 ( 6.400 0.000 0.000) 6.400 6.873 ( 2.832 0.000 0.000) 2.832 6.922 ( 1.747 0.000 0.000) 1.747 7.161 ( -2.390 0.000 0.000) 2.390 7.812 ( 2.608 0.000 0.000) 2.608 7.868 ( 0.500 0.000 0.000) 0.500 7.894 ( 2.971 0.000 0.000) 2.971 7.929 ( 5.123 0.000 0.000) 5.123 8.101 ( 4.302 0.000 0.000) 4.302 8.105 ( 5.626 0.000 0.000) 5.626 8.252 ( 0.361 0.000 0.000) 0.361 8.335 ( 3.518 0.000 0.000) 3.518 8.392 ( 1.852 0.000 0.000) 1.852 8.434 ( -4.589 0.000 0.000) 4.589 8.476 ( -7.429 0.000 0.000) 7.429 8.560 ( -1.671 0.000 0.000) 1.671 8.683 ( 2.118 0.000 0.000) 2.118 8.798 ( 9.241 0.000 0.000) 9.241 9.167 ( 1.031 0.000 0.000) 1.031 9.200 ( -3.403 0.000 0.000) 3.403 9.370 ( 0.100 0.000 0.000) 0.100 9.408 ( -5.405 0.000 0.000) 5.405 9.668 ( -5.162 0.000 0.000) 5.162 9.884 ( -12.431 0.000 0.000) 12.431 9.969 ( -1.954 0.000 0.000) 1.954 10.020 ( -5.407 0.000 0.000) 5.407 10.044 ( -2.116 0.000 0.000) 2.116 10.198 ( -4.663 0.000 0.000) 4.663 13.486 ( 2.754 0.000 0.000) 2.754 13.553 ( 0.901 0.000 0.000) 0.901 13.659 ( -1.268 0.000 0.000) 1.268 13.693 ( 0.623 0.000 0.000) 0.623 13.710 ( 4.068 0.000 0.000) 4.068 13.736 ( 3.187 0.000 0.000) 3.187 13.757 ( 3.111 0.000 0.000) 3.111 13.824 ( -0.614 0.000 0.000) 0.614 13.874 ( 1.780 0.000 0.000) 1.780 14.013 ( -1.418 0.000 0.000) 1.418 14.032 ( 15.944 0.000 0.000) 15.944 14.155 ( 12.047 0.000 0.000) 12.047 14.262 ( 9.895 0.000 0.000) 9.895 14.555 ( -0.842 0.000 0.000) 0.842 14.614 ( -4.864 0.000 0.000) 4.864 15.254 ( 1.588 0.000 0.000) 1.588 15.381 ( 1.703 0.000 0.000) 1.703 15.420 ( -3.171 0.000 0.000) 3.171 15.422 ( 0.208 0.000 0.000) 0.208 15.835 ( -5.891 0.000 0.000) 5.891 15.906 ( -3.966 0.000 0.000) 3.966 15.949 ( -3.240 0.000 0.000) 3.240 15.971 ( -7.583 0.000 0.000) 7.583 16.047 ( -6.340 0.000 0.000) 6.340 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 19.338 0.000 0.000) 19.338 0.800 ( 20.197 0.000 0.000) 20.197 1.198 ( 9.550 0.000 0.000) 9.550 1.294 ( 5.368 0.000 0.000) 5.368 1.312 ( 7.936 0.000 0.000) 7.936 1.477 ( 6.698 0.000 0.000) 6.698 1.526 ( 8.231 0.000 0.000) 8.231 1.566 ( 33.815 0.000 0.000) 33.815 1.673 ( 8.913 0.000 0.000) 8.913 1.698 ( -6.720 0.000 0.000) 6.720 1.831 ( 7.938 0.000 0.000) 7.938 1.867 ( 2.569 0.000 0.000) 2.569 1.889 ( 8.198 0.000 0.000) 8.198 1.970 ( -3.342 0.000 0.000) 3.342 1.978 ( 7.059 0.000 0.000) 7.059 1.986 ( -0.472 0.000 0.000) 0.472 2.016 ( 4.920 0.000 0.000) 4.920 2.082 ( -2.401 0.000 0.000) 2.401 2.134 ( -6.373 0.000 0.000) 6.373 2.172 ( 6.054 0.000 0.000) 6.054 2.191 ( -2.490 0.000 0.000) 2.490 2.217 ( 1.607 0.000 0.000) 1.607 2.229 ( 0.987 0.000 0.000) 0.987 2.244 ( 3.526 0.000 0.000) 3.526 2.340 ( -0.042 0.000 0.000) 0.042 2.364 ( 1.632 0.000 0.000) 1.632 2.368 ( 5.198 0.000 0.000) 5.198 2.409 ( -1.210 0.000 0.000) 1.210 2.440 ( 0.703 0.000 0.000) 0.703 2.444 ( -5.400 0.000 0.000) 5.400 2.466 ( -5.350 0.000 0.000) 5.350 2.473 ( -1.710 0.000 0.000) 1.710 2.543 ( -5.940 0.000 0.000) 5.940 2.593 ( -2.847 0.000 0.000) 2.847 2.603 ( 1.809 0.000 0.000) 1.809 2.664 ( -5.122 0.000 0.000) 5.122 2.710 ( 2.605 0.000 0.000) 2.605 2.734 ( 0.998 0.000 0.000) 0.998 2.811 ( -0.259 0.000 0.000) 0.259 2.811 ( -2.283 0.000 0.000) 2.283 2.844 ( -0.389 0.000 0.000) 0.389 2.918 ( -5.139 0.000 0.000) 5.139 2.925 ( -0.498 0.000 0.000) 0.498 2.936 ( -3.630 0.000 0.000) 3.630 2.951 ( -9.092 0.000 0.000) 9.092 3.009 ( 0.674 0.000 0.000) 0.674 3.011 ( -3.295 0.000 0.000) 3.295 3.081 ( -5.842 0.000 0.000) 5.842 3.096 ( -3.216 0.000 0.000) 3.216 3.108 ( -0.364 0.000 0.000) 0.364 3.131 ( -1.472 0.000 0.000) 1.472 3.154 ( 3.083 0.000 0.000) 3.083 3.160 ( -0.661 0.000 0.000) 0.661 3.190 ( 1.630 0.000 0.000) 1.630 3.239 ( -2.055 0.000 0.000) 2.055 3.261 ( 6.842 0.000 0.000) 6.842 3.279 ( -3.628 0.000 0.000) 3.628 3.319 ( 3.729 0.000 0.000) 3.729 3.322 ( 1.065 0.000 0.000) 1.065 3.349 ( -1.045 0.000 0.000) 1.045 3.389 ( -1.603 0.000 0.000) 1.603 3.389 ( 0.452 0.000 0.000) 0.452 3.518 ( -1.507 0.000 0.000) 1.507 3.521 ( 0.551 0.000 0.000) 0.551 3.553 ( -2.686 0.000 0.000) 2.686 3.575 ( 1.625 0.000 0.000) 1.625 3.581 ( 2.966 0.000 0.000) 2.966 3.628 ( 0.485 0.000 0.000) 0.485 3.646 ( 4.784 0.000 0.000) 4.784 3.660 ( 3.216 0.000 0.000) 3.216 3.685 ( 2.326 0.000 0.000) 2.326 3.694 ( -1.733 0.000 0.000) 1.733 3.772 ( 2.708 0.000 0.000) 2.708 3.811 ( -9.773 0.000 0.000) 9.773 3.818 ( -2.429 0.000 0.000) 2.429 3.850 ( 0.697 0.000 0.000) 0.697 3.875 ( 2.264 0.000 0.000) 2.264 3.895 ( -8.928 0.000 0.000) 8.928 3.936 ( 4.393 0.000 0.000) 4.393 3.943 ( -1.454 0.000 0.000) 1.454 3.956 ( 0.288 0.000 0.000) 0.288 4.126 ( -1.327 0.000 0.000) 1.327 4.200 ( -1.438 0.000 0.000) 1.438 4.202 ( 2.296 0.000 0.000) 2.296 4.212 ( -0.982 0.000 0.000) 0.982 4.251 ( -1.719 0.000 0.000) 1.719 4.333 ( -3.109 0.000 0.000) 3.109 4.376 ( -4.438 0.000 0.000) 4.438 4.383 ( -0.470 0.000 0.000) 0.470 4.392 ( -2.666 0.000 0.000) 2.666 4.396 ( -0.886 0.000 0.000) 0.886 4.493 ( 0.792 0.000 0.000) 0.792 4.518 ( 1.445 0.000 0.000) 1.445 4.531 ( -1.516 0.000 0.000) 1.516 4.585 ( 0.772 0.000 0.000) 0.772 4.598 ( 1.175 0.000 0.000) 1.175 4.605 ( -1.588 0.000 0.000) 1.588 4.671 ( 2.774 0.000 0.000) 2.774 4.751 ( 1.184 0.000 0.000) 1.184 4.762 ( 6.385 0.000 0.000) 6.385 4.767 ( 2.189 0.000 0.000) 2.189 4.801 ( 3.678 0.000 0.000) 3.678 4.921 ( -3.031 0.000 0.000) 3.031 4.940 ( 0.108 0.000 0.000) 0.108 4.959 ( -1.559 0.000 0.000) 1.559 4.995 ( -1.393 0.000 0.000) 1.393 5.020 ( -0.373 0.000 0.000) 0.373 5.039 ( -0.319 0.000 0.000) 0.319 5.057 ( -2.583 0.000 0.000) 2.583 5.113 ( 2.139 0.000 0.000) 2.139 5.220 ( -1.399 0.000 0.000) 1.399 5.232 ( -5.745 0.000 0.000) 5.745 5.273 ( -4.597 0.000 0.000) 4.597 5.282 ( -1.206 0.000 0.000) 1.206 5.336 ( -7.130 0.000 0.000) 7.130 5.336 ( -0.792 0.000 0.000) 0.792 5.440 ( -3.909 0.000 0.000) 3.909 5.441 ( -3.570 0.000 0.000) 3.570 5.452 ( -0.146 0.000 0.000) 0.146 5.502 ( -0.152 0.000 0.000) 0.152 5.530 ( -3.762 0.000 0.000) 3.762 5.550 ( 2.398 0.000 0.000) 2.398 5.576 ( -2.706 0.000 0.000) 2.706 5.666 ( -5.075 0.000 0.000) 5.075 5.680 ( -6.563 0.000 0.000) 6.563 5.716 ( -4.882 0.000 0.000) 4.882 5.799 ( -5.703 0.000 0.000) 5.703 5.806 ( -3.114 0.000 0.000) 3.114 5.904 ( 2.373 0.000 0.000) 2.373 5.952 ( 0.274 0.000 0.000) 0.274 6.012 ( 3.429 0.000 0.000) 3.429 6.019 ( 4.390 0.000 0.000) 4.390 6.169 ( 2.975 0.000 0.000) 2.975 6.208 ( 1.904 0.000 0.000) 1.904 6.227 ( 1.075 0.000 0.000) 1.075 6.334 ( -0.966 0.000 0.000) 0.966 6.598 ( 6.418 0.000 0.000) 6.418 6.611 ( 1.056 0.000 0.000) 1.056 6.678 ( 4.575 0.000 0.000) 4.575 6.855 ( 2.329 0.000 0.000) 2.329 6.959 ( 1.816 0.000 0.000) 1.816 6.962 ( 5.196 0.000 0.000) 5.196 6.970 ( 7.022 0.000 0.000) 7.022 7.118 ( -1.761 0.000 0.000) 1.761 7.861 ( 2.043 0.000 0.000) 2.043 7.874 ( 0.069 0.000 0.000) 0.069 7.970 ( 4.583 0.000 0.000) 4.583 8.048 ( 6.641 0.000 0.000) 6.641 8.182 ( 3.324 0.000 0.000) 3.324 8.229 ( 6.559 0.000 0.000) 6.559 8.255 ( -0.203 0.000 0.000) 0.203 8.335 ( -5.159 0.000 0.000) 5.159 8.346 ( -5.896 0.000 0.000) 5.896 8.404 ( 2.912 0.000 0.000) 2.912 8.439 ( 2.816 0.000 0.000) 2.816 8.533 ( -0.936 0.000 0.000) 0.936 8.742 ( 4.230 0.000 0.000) 4.230 8.978 ( 9.020 0.000 0.000) 9.020 9.114 ( -5.081 0.000 0.000) 5.081 9.182 ( 0.546 0.000 0.000) 0.546 9.297 ( -5.243 0.000 0.000) 5.243 9.366 ( -0.652 0.000 0.000) 0.652 9.540 ( -7.767 0.000 0.000) 7.767 9.616 ( -13.827 0.000 0.000) 13.827 9.905 ( -5.872 0.000 0.000) 5.872 9.913 ( -3.588 0.000 0.000) 3.588 9.975 ( -4.810 0.000 0.000) 4.810 10.060 ( -8.783 0.000 0.000) 8.783 13.577 ( 6.333 0.000 0.000) 6.333 13.599 ( 3.632 0.000 0.000) 3.632 13.663 ( 1.202 0.000 0.000) 1.202 13.710 ( 1.327 0.000 0.000) 1.327 13.779 ( 0.414 0.000 0.000) 0.414 13.815 ( 4.500 0.000 0.000) 4.500 13.834 ( 3.830 0.000 0.000) 3.830 13.850 ( 6.398 0.000 0.000) 6.398 13.893 ( -0.113 0.000 0.000) 0.113 14.031 ( 3.246 0.000 0.000) 3.246 14.260 ( 4.569 0.000 0.000) 4.569 14.437 ( 16.220 0.000 0.000) 16.220 14.476 ( 11.729 0.000 0.000) 11.729 14.483 ( -8.405 0.000 0.000) 8.405 14.598 ( 7.242 0.000 0.000) 7.242 15.296 ( 2.735 0.000 0.000) 2.735 15.337 ( -5.447 0.000 0.000) 5.447 15.407 ( 0.367 0.000 0.000) 0.367 15.445 ( 2.831 0.000 0.000) 2.831 15.692 ( -8.403 0.000 0.000) 8.403 15.796 ( -9.734 0.000 0.000) 9.734 15.804 ( -6.156 0.000 0.000) 6.156 15.860 ( -5.862 0.000 0.000) 5.862 15.899 ( -8.517 0.000 0.000) 8.517 ======================= Grid point 3 (4/30) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 16.657 0.000 0.000) 16.657 1.171 ( 18.062 0.000 0.000) 18.062 1.359 ( 2.307 0.000 0.000) 2.307 1.377 ( 8.574 0.000 0.000) 8.574 1.469 ( 7.664 0.000 0.000) 7.664 1.534 ( -1.453 0.000 0.000) 1.453 1.591 ( 2.693 0.000 0.000) 2.693 1.596 ( -3.351 0.000 0.000) 3.351 1.701 ( -6.744 0.000 0.000) 6.744 1.707 ( -11.741 0.000 0.000) 11.741 1.754 ( -10.905 0.000 0.000) 10.905 1.835 ( -12.561 0.000 0.000) 12.561 2.016 ( 9.993 0.000 0.000) 9.993 2.052 ( 4.444 0.000 0.000) 4.444 2.072 ( 4.315 0.000 0.000) 4.315 2.103 ( 13.486 0.000 0.000) 13.486 2.136 ( -2.301 0.000 0.000) 2.301 2.153 ( 7.738 0.000 0.000) 7.738 2.179 ( 6.141 0.000 0.000) 6.141 2.203 ( -0.126 0.000 0.000) 0.126 2.239 ( 8.559 0.000 0.000) 8.559 2.255 ( 2.917 0.000 0.000) 2.917 2.303 ( 5.392 0.000 0.000) 5.392 2.340 ( 3.302 0.000 0.000) 3.302 2.344 ( 0.508 0.000 0.000) 0.508 2.352 ( -1.247 0.000 0.000) 1.247 2.390 ( 2.690 0.000 0.000) 2.690 2.422 ( 3.569 0.000 0.000) 3.569 2.460 ( 1.843 0.000 0.000) 1.843 2.472 ( 3.746 0.000 0.000) 3.746 2.480 ( -0.870 0.000 0.000) 0.870 2.506 ( 4.768 0.000 0.000) 4.768 2.527 ( 10.696 0.000 0.000) 10.696 2.560 ( 1.101 0.000 0.000) 1.101 2.570 ( -4.160 0.000 0.000) 4.160 2.655 ( 2.604 0.000 0.000) 2.604 2.729 ( -3.314 0.000 0.000) 3.314 2.741 ( -1.366 0.000 0.000) 1.366 2.744 ( -0.040 0.000 0.000) 0.040 2.770 ( -6.468 0.000 0.000) 6.468 2.788 ( -5.225 0.000 0.000) 5.225 2.813 ( -3.965 0.000 0.000) 3.965 2.824 ( -0.807 0.000 0.000) 0.807 2.859 ( -4.446 0.000 0.000) 4.446 2.897 ( -3.666 0.000 0.000) 3.666 2.943 ( -4.704 0.000 0.000) 4.704 2.995 ( -0.446 0.000 0.000) 0.446 3.006 ( -6.272 0.000 0.000) 6.272 3.008 ( -2.317 0.000 0.000) 2.317 3.114 ( 0.303 0.000 0.000) 0.303 3.124 ( 1.701 0.000 0.000) 1.701 3.173 ( 1.773 0.000 0.000) 1.773 3.175 ( -4.728 0.000 0.000) 4.728 3.178 ( 0.196 0.000 0.000) 0.196 3.181 ( -2.292 0.000 0.000) 2.292 3.232 ( -8.837 0.000 0.000) 8.837 3.242 ( -3.898 0.000 0.000) 3.898 3.253 ( -1.370 0.000 0.000) 1.370 3.301 ( -1.175 0.000 0.000) 1.175 3.389 ( -1.060 0.000 0.000) 1.060 3.400 ( 2.301 0.000 0.000) 2.301 3.433 ( 0.965 0.000 0.000) 0.965 3.462 ( -3.947 0.000 0.000) 3.947 3.491 ( -1.243 0.000 0.000) 1.243 3.616 ( 7.392 0.000 0.000) 7.392 3.628 ( 3.627 0.000 0.000) 3.627 3.657 ( 4.430 0.000 0.000) 4.430 3.659 ( -2.010 0.000 0.000) 2.010 3.671 ( 3.374 0.000 0.000) 3.374 3.679 ( 1.133 0.000 0.000) 1.133 3.694 ( 0.260 0.000 0.000) 0.260 3.705 ( 0.662 0.000 0.000) 0.662 3.733 ( 0.898 0.000 0.000) 0.898 3.779 ( -0.810 0.000 0.000) 0.810 3.840 ( 3.198 0.000 0.000) 3.198 3.850 ( 4.189 0.000 0.000) 4.189 3.854 ( -4.933 0.000 0.000) 4.933 3.874 ( 1.002 0.000 0.000) 1.002 3.910 ( -1.382 0.000 0.000) 1.382 3.975 ( 0.702 0.000 0.000) 0.702 3.983 ( 1.370 0.000 0.000) 1.370 4.101 ( -4.372 0.000 0.000) 4.372 4.126 ( 0.247 0.000 0.000) 0.247 4.180 ( -4.390 0.000 0.000) 4.390 4.237 ( -0.339 0.000 0.000) 0.339 4.247 ( 4.745 0.000 0.000) 4.745 4.293 ( -3.137 0.000 0.000) 3.137 4.337 ( -2.246 0.000 0.000) 2.246 4.341 ( 0.095 0.000 0.000) 0.095 4.381 ( -0.360 0.000 0.000) 0.360 4.384 ( 0.201 0.000 0.000) 0.201 4.406 ( -3.092 0.000 0.000) 3.092 4.429 ( -6.088 0.000 0.000) 6.088 4.527 ( -5.569 0.000 0.000) 5.569 4.536 ( -5.065 0.000 0.000) 5.065 4.630 ( 5.029 0.000 0.000) 5.029 4.667 ( 1.334 0.000 0.000) 1.334 4.756 ( 3.523 0.000 0.000) 3.523 4.762 ( -1.223 0.000 0.000) 1.223 4.769 ( -6.839 0.000 0.000) 6.839 4.801 ( 0.563 0.000 0.000) 0.563 4.848 ( 6.980 0.000 0.000) 6.980 4.896 ( 0.988 0.000 0.000) 0.988 4.940 ( 0.056 0.000 0.000) 0.056 4.946 ( -1.762 0.000 0.000) 1.762 4.980 ( 2.753 0.000 0.000) 2.753 5.055 ( 4.518 0.000 0.000) 4.518 5.075 ( 4.861 0.000 0.000) 4.861 5.080 ( 3.737 0.000 0.000) 3.737 5.148 ( 0.160 0.000 0.000) 0.160 5.159 ( -1.543 0.000 0.000) 1.543 5.181 ( -4.536 0.000 0.000) 4.536 5.187 ( -5.608 0.000 0.000) 5.608 5.207 ( -3.316 0.000 0.000) 3.316 5.245 ( -2.366 0.000 0.000) 2.366 5.287 ( -4.796 0.000 0.000) 4.796 5.357 ( -2.719 0.000 0.000) 2.719 5.385 ( -3.181 0.000 0.000) 3.181 5.424 ( -3.226 0.000 0.000) 3.226 5.470 ( -1.079 0.000 0.000) 1.079 5.480 ( -2.036 0.000 0.000) 2.036 5.582 ( -0.739 0.000 0.000) 0.739 5.590 ( 1.684 0.000 0.000) 1.684 5.596 ( 1.161 0.000 0.000) 1.161 5.597 ( -7.900 0.000 0.000) 7.900 5.608 ( -0.375 0.000 0.000) 0.375 5.693 ( -3.991 0.000 0.000) 3.991 5.718 ( -4.643 0.000 0.000) 4.643 5.948 ( 1.992 0.000 0.000) 1.992 5.968 ( 0.875 0.000 0.000) 0.875 6.100 ( 4.481 0.000 0.000) 4.481 6.104 ( 4.001 0.000 0.000) 4.001 6.217 ( -0.448 0.000 0.000) 0.448 6.228 ( -0.881 0.000 0.000) 0.881 6.230 ( 3.129 0.000 0.000) 3.129 6.315 ( -1.221 0.000 0.000) 1.221 6.664 ( 4.482 0.000 0.000) 4.482 6.731 ( 6.842 0.000 0.000) 6.842 6.772 ( 4.482 0.000 0.000) 4.482 6.861 ( -2.351 0.000 0.000) 2.351 6.984 ( 0.741 0.000 0.000) 0.741 7.025 ( 0.772 0.000 0.000) 0.772 7.080 ( 3.949 0.000 0.000) 3.949 7.104 ( 0.423 0.000 0.000) 0.423 7.875 ( 0.117 0.000 0.000) 0.117 7.883 ( 0.309 0.000 0.000) 0.309 8.061 ( 4.704 0.000 0.000) 4.704 8.163 ( 5.050 0.000 0.000) 5.050 8.200 ( -1.843 0.000 0.000) 1.843 8.243 ( -0.944 0.000 0.000) 0.944 8.252 ( -3.172 0.000 0.000) 3.172 8.267 ( -2.102 0.000 0.000) 2.102 8.340 ( 4.790 0.000 0.000) 4.790 8.432 ( 0.072 0.000 0.000) 0.072 8.489 ( 2.135 0.000 0.000) 2.135 8.524 ( -0.226 0.000 0.000) 0.226 8.840 ( 5.511 0.000 0.000) 5.511 9.019 ( -4.562 0.000 0.000) 4.562 9.121 ( 5.284 0.000 0.000) 5.284 9.189 ( 0.041 0.000 0.000) 0.041 9.232 ( -1.128 0.000 0.000) 1.128 9.347 ( -0.959 0.000 0.000) 0.959 9.387 ( -7.723 0.000 0.000) 7.723 9.407 ( -7.025 0.000 0.000) 7.025 9.815 ( -3.090 0.000 0.000) 3.090 9.848 ( -2.732 0.000 0.000) 2.732 9.880 ( -4.444 0.000 0.000) 4.444 9.896 ( -7.458 0.000 0.000) 7.458 13.674 ( 3.684 0.000 0.000) 3.684 13.681 ( 3.085 0.000 0.000) 3.085 13.694 ( 1.718 0.000 0.000) 1.718 13.756 ( -1.787 0.000 0.000) 1.787 13.775 ( 6.197 0.000 0.000) 6.197 13.879 ( -0.874 0.000 0.000) 0.874 13.881 ( 1.658 0.000 0.000) 1.658 13.912 ( 2.378 0.000 0.000) 2.378 13.990 ( 7.709 0.000 0.000) 7.709 14.116 ( 4.861 0.000 0.000) 4.861 14.252 ( -2.698 0.000 0.000) 2.698 14.307 ( -9.399 0.000 0.000) 9.399 14.688 ( 9.651 0.000 0.000) 9.651 14.747 ( 15.484 0.000 0.000) 15.484 14.764 ( 7.104 0.000 0.000) 7.104 15.209 ( -8.078 0.000 0.000) 8.078 15.360 ( 4.056 0.000 0.000) 4.056 15.410 ( 0.407 0.000 0.000) 0.407 15.517 ( 4.463 0.000 0.000) 4.463 15.537 ( -7.057 0.000 0.000) 7.057 15.614 ( -9.016 0.000 0.000) 9.016 15.694 ( -4.515 0.000 0.000) 4.515 15.736 ( -6.647 0.000 0.000) 6.647 15.746 ( -6.759 0.000 0.000) 6.759 ======================= Grid point 4 (5/30) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( -0.811 0.000 0.000) 0.811 1.401 ( 0.811 0.000 0.000) 0.811 1.424 ( -11.877 0.000 0.000) 11.877 1.424 ( 11.877 0.000 0.000) 11.877 1.540 ( -5.411 0.000 0.000) 5.411 1.540 ( 5.411 0.000 0.000) 5.411 1.572 ( -2.217 0.000 0.000) 2.217 1.572 ( 2.217 0.000 0.000) 2.217 1.581 ( -7.520 0.000 0.000) 7.520 1.581 ( 7.520 0.000 0.000) 7.520 1.629 ( -0.722 0.000 0.000) 0.722 1.629 ( 0.722 0.000 0.000) 0.722 2.095 ( -1.739 0.000 0.000) 1.739 2.095 ( 1.739 0.000 0.000) 1.739 2.106 ( -0.109 0.000 0.000) 0.109 2.106 ( 0.109 0.000 0.000) 0.109 2.174 ( -5.316 0.000 0.000) 5.316 2.174 ( 5.316 0.000 0.000) 5.316 2.282 ( -0.980 0.000 0.000) 0.980 2.282 ( 0.980 0.000 0.000) 0.980 2.311 ( -5.905 0.000 0.000) 5.905 2.311 ( 5.905 0.000 0.000) 5.905 2.326 ( -2.101 0.000 0.000) 2.101 2.326 ( 2.101 0.000 0.000) 2.101 2.357 ( -0.532 0.000 0.000) 0.532 2.357 ( 0.532 0.000 0.000) 0.532 2.464 ( -1.276 0.000 0.000) 1.276 2.464 ( 1.276 0.000 0.000) 1.276 2.501 ( -3.486 0.000 0.000) 3.486 2.501 ( 3.486 0.000 0.000) 3.486 2.551 ( -0.977 0.000 0.000) 0.977 2.551 ( 0.977 0.000 0.000) 0.977 2.597 ( -6.350 0.000 0.000) 6.350 2.597 ( 6.350 0.000 0.000) 6.350 2.645 ( -7.633 0.000 0.000) 7.633 2.645 ( 7.633 0.000 0.000) 7.633 2.710 ( -3.315 0.000 0.000) 3.315 2.710 ( 3.315 0.000 0.000) 3.315 2.731 ( -3.884 0.000 0.000) 3.884 2.731 ( 3.884 0.000 0.000) 3.884 2.764 ( -7.139 0.000 0.000) 7.139 2.764 ( 7.139 0.000 0.000) 7.139 2.804 ( -0.463 0.000 0.000) 0.463 2.804 ( 0.463 0.000 0.000) 0.463 2.859 ( -4.061 0.000 0.000) 4.061 2.859 ( 4.061 0.000 0.000) 4.061 2.917 ( -4.657 0.000 0.000) 4.657 2.917 ( 4.657 0.000 0.000) 4.657 3.049 ( -5.344 0.000 0.000) 5.344 3.049 ( 5.344 0.000 0.000) 5.344 3.133 ( -0.889 0.000 0.000) 0.889 3.133 ( 0.889 0.000 0.000) 0.889 3.147 ( -0.343 0.000 0.000) 0.343 3.147 ( 0.343 0.000 0.000) 0.343 3.207 ( -1.284 0.000 0.000) 1.284 3.207 ( 1.284 0.000 0.000) 1.284 3.208 ( -2.706 0.000 0.000) 2.706 3.208 ( 2.706 0.000 0.000) 2.706 3.318 ( -3.328 0.000 0.000) 3.328 3.318 ( 3.328 0.000 0.000) 3.328 3.428 ( -0.751 0.000 0.000) 0.751 3.428 ( 0.751 0.000 0.000) 0.751 3.451 ( -1.906 0.000 0.000) 1.906 3.451 ( 1.906 0.000 0.000) 1.906 3.678 ( -1.860 0.000 0.000) 1.860 3.678 ( 1.860 0.000 0.000) 1.860 3.685 ( -0.482 0.000 0.000) 0.482 3.685 ( 0.482 0.000 0.000) 0.482 3.704 ( -1.094 0.000 0.000) 1.094 3.704 ( 1.094 0.000 0.000) 1.094 3.733 ( -0.803 0.000 0.000) 0.803 3.733 ( 0.803 0.000 0.000) 0.803 3.745 ( -5.391 0.000 0.000) 5.391 3.745 ( 5.391 0.000 0.000) 5.391 3.838 ( -3.544 0.000 0.000) 3.544 3.838 ( 3.544 0.000 0.000) 3.544 3.892 ( -0.109 0.000 0.000) 0.109 3.892 ( 0.109 0.000 0.000) 0.109 3.915 ( -2.910 0.000 0.000) 2.910 3.915 ( 2.910 0.000 0.000) 2.910 4.066 ( -6.411 0.000 0.000) 6.411 4.066 ( 6.411 0.000 0.000) 6.411 4.110 ( -1.978 0.000 0.000) 1.978 4.110 ( 1.978 0.000 0.000) 1.978 4.264 ( -3.785 0.000 0.000) 3.785 4.264 ( 3.785 0.000 0.000) 3.785 4.285 ( -1.854 0.000 0.000) 1.854 4.285 ( 1.854 0.000 0.000) 1.854 4.331 ( -2.931 0.000 0.000) 2.931 4.331 ( 2.931 0.000 0.000) 2.931 4.394 ( -0.126 0.000 0.000) 0.126 4.394 ( 0.126 0.000 0.000) 0.126 4.435 ( -4.487 0.000 0.000) 4.487 4.435 ( 4.487 0.000 0.000) 4.487 4.536 ( -8.353 0.000 0.000) 8.353 4.536 ( 8.353 0.000 0.000) 8.353 4.706 ( -3.689 0.000 0.000) 3.689 4.706 ( 3.689 0.000 0.000) 3.689 4.759 ( -1.533 0.000 0.000) 1.533 4.759 ( 1.533 0.000 0.000) 1.533 4.866 ( -3.432 0.000 0.000) 3.432 4.866 ( 3.432 0.000 0.000) 3.432 4.941 ( -0.276 0.000 0.000) 0.276 4.941 ( 0.276 0.000 0.000) 0.276 5.020 ( -9.439 0.000 0.000) 9.439 5.020 ( 9.439 0.000 0.000) 9.439 5.050 ( -4.891 0.000 0.000) 4.891 5.050 ( 4.891 0.000 0.000) 4.891 5.150 ( -1.969 0.000 0.000) 1.969 5.150 ( 1.969 0.000 0.000) 1.969 5.158 ( -0.351 0.000 0.000) 0.351 5.158 ( 0.351 0.000 0.000) 0.351 5.159 ( -3.308 0.000 0.000) 3.308 5.159 ( 3.308 0.000 0.000) 3.308 5.212 ( -0.216 0.000 0.000) 0.216 5.212 ( 0.216 0.000 0.000) 0.216 5.340 ( -0.870 0.000 0.000) 0.870 5.340 ( 0.870 0.000 0.000) 0.870 5.416 ( -3.762 0.000 0.000) 3.762 5.416 ( 3.762 0.000 0.000) 3.762 5.482 ( -2.439 0.000 0.000) 2.439 5.482 ( 2.439 0.000 0.000) 2.439 5.583 ( -1.429 0.000 0.000) 1.429 5.583 ( 1.429 0.000 0.000) 1.429 5.634 ( -2.421 0.000 0.000) 2.421 5.634 ( 2.421 0.000 0.000) 2.421 5.652 ( -2.916 0.000 0.000) 2.916 5.652 ( 2.916 0.000 0.000) 2.916 5.973 ( -0.518 0.000 0.000) 0.518 5.973 ( 0.518 0.000 0.000) 0.518 6.153 ( -0.015 0.000 0.000) 0.015 6.153 ( 0.015 0.000 0.000) 0.015 6.207 ( -0.333 0.000 0.000) 0.333 6.207 ( 0.333 0.000 0.000) 0.333 6.282 ( -2.242 0.000 0.000) 2.242 6.282 ( 2.242 0.000 0.000) 2.242 6.772 ( -6.047 0.000 0.000) 6.047 6.772 ( 6.047 0.000 0.000) 6.047 6.817 ( -0.849 0.000 0.000) 0.849 6.817 ( 0.849 0.000 0.000) 0.849 7.003 ( -1.808 0.000 0.000) 1.808 7.003 ( 1.808 0.000 0.000) 1.808 7.116 ( -0.027 0.000 0.000) 0.027 7.116 ( 0.027 0.000 0.000) 0.027 7.880 ( -0.387 0.000 0.000) 0.387 7.880 ( 0.387 0.000 0.000) 0.387 8.143 ( -3.690 0.000 0.000) 3.690 8.143 ( 3.690 0.000 0.000) 3.690 8.222 ( -0.334 0.000 0.000) 0.334 8.222 ( 0.334 0.000 0.000) 0.334 8.235 ( -2.242 0.000 0.000) 2.242 8.235 ( 2.242 0.000 0.000) 2.242 8.409 ( -2.413 0.000 0.000) 2.413 8.409 ( 2.413 0.000 0.000) 2.413 8.517 ( -0.739 0.000 0.000) 0.739 8.517 ( 0.739 0.000 0.000) 0.739 8.937 ( -4.396 0.000 0.000) 4.396 8.937 ( 4.396 0.000 0.000) 4.396 9.178 ( -1.307 0.000 0.000) 1.307 9.178 ( 1.307 0.000 0.000) 1.307 9.264 ( -4.451 0.000 0.000) 4.451 9.264 ( 4.451 0.000 0.000) 4.451 9.343 ( -0.779 0.000 0.000) 0.779 9.343 ( 0.779 0.000 0.000) 0.779 9.801 ( -2.053 0.000 0.000) 2.053 9.801 ( 2.053 0.000 0.000) 2.053 9.826 ( -0.824 0.000 0.000) 0.824 9.826 ( 0.824 0.000 0.000) 0.824 13.715 ( -0.137 0.000 0.000) 0.137 13.715 ( 0.137 0.000 0.000) 0.137 13.721 ( -1.801 0.000 0.000) 1.801 13.721 ( 1.801 0.000 0.000) 1.801 13.879 ( -0.924 0.000 0.000) 0.924 13.879 ( 0.924 0.000 0.000) 0.924 13.893 ( -4.436 0.000 0.000) 4.436 13.893 ( 4.436 0.000 0.000) 4.436 14.139 ( -8.026 0.000 0.000) 8.026 14.139 ( 8.026 0.000 0.000) 8.026 14.196 ( -3.298 0.000 0.000) 3.298 14.196 ( 3.298 0.000 0.000) 3.298 14.813 ( -2.453 0.000 0.000) 2.453 14.813 ( 2.453 0.000 0.000) 2.453 15.016 ( -12.197 0.000 0.000) 12.197 15.016 ( 12.197 0.000 0.000) 12.197 15.439 ( -3.053 0.000 0.000) 3.053 15.439 ( 3.053 0.000 0.000) 3.053 15.461 ( -6.638 0.000 0.000) 6.638 15.461 ( 6.638 0.000 0.000) 6.638 15.615 ( -5.774 0.000 0.000) 5.774 15.615 ( 5.774 0.000 0.000) 5.774 15.661 ( -1.516 0.000 0.000) 1.516 15.661 ( 1.516 0.000 0.000) 1.516 ======================= Grid point 9 (6/30) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 0.000 18.766 0.000) 18.766 0.477 ( 0.000 22.010 0.000) 22.010 0.749 ( 0.000 31.906 0.000) 31.906 0.997 ( 0.000 5.141 0.000) 5.141 1.080 ( 0.000 8.312 0.000) 8.312 1.195 ( 0.000 -6.168 0.000) 6.168 1.228 ( 0.000 4.762 0.000) 4.762 1.257 ( 0.000 7.491 0.000) 7.491 1.444 ( 0.000 -15.761 0.000) 15.761 1.476 ( 0.000 -5.820 0.000) 5.820 1.671 ( 0.000 7.300 0.000) 7.300 1.680 ( 0.000 -10.338 0.000) 10.338 1.694 ( 0.000 -11.239 0.000) 11.239 1.759 ( 0.000 10.342 0.000) 10.342 1.825 ( 0.000 -9.633 0.000) 9.633 1.825 ( 0.000 -7.491 0.000) 7.491 1.877 ( 0.000 6.669 0.000) 6.669 2.128 ( 0.000 -3.974 0.000) 3.974 2.131 ( 0.000 -3.482 0.000) 3.482 2.151 ( 0.000 -5.423 0.000) 5.423 2.244 ( 0.000 3.949 0.000) 3.949 2.282 ( 0.000 -5.931 0.000) 5.931 2.289 ( 0.000 6.225 0.000) 6.225 2.318 ( 0.000 2.968 0.000) 2.968 2.348 ( 0.000 -0.579 0.000) 0.579 2.376 ( 0.000 4.063 0.000) 4.063 2.416 ( 0.000 -1.593 0.000) 1.593 2.462 ( 0.000 -2.245 0.000) 2.245 2.490 ( 0.000 -7.031 0.000) 7.031 2.496 ( 0.000 0.607 0.000) 0.607 2.517 ( 0.000 -2.059 0.000) 2.059 2.597 ( 0.000 3.584 0.000) 3.584 2.610 ( 0.000 1.223 0.000) 1.223 2.636 ( 0.000 1.961 0.000) 1.961 2.647 ( 0.000 3.857 0.000) 3.857 2.716 ( 0.000 2.364 0.000) 2.364 2.760 ( 0.000 1.676 0.000) 1.676 2.799 ( 0.000 3.444 0.000) 3.444 2.832 ( 0.000 -2.292 0.000) 2.292 2.872 ( 0.000 -7.010 0.000) 7.010 2.877 ( 0.000 3.472 0.000) 3.472 2.888 ( 0.000 -3.640 0.000) 3.640 2.920 ( 0.000 4.300 0.000) 4.300 2.944 ( 0.000 -4.759 0.000) 4.759 2.958 ( 0.000 0.932 0.000) 0.932 2.979 ( 0.000 -2.906 0.000) 2.906 3.051 ( 0.000 -3.949 0.000) 3.949 3.070 ( 0.000 2.186 0.000) 2.186 3.120 ( 0.000 -2.981 0.000) 2.981 3.134 ( 0.000 -2.171 0.000) 2.171 3.161 ( 0.000 -2.272 0.000) 2.272 3.176 ( 0.000 4.896 0.000) 4.896 3.181 ( 0.000 2.987 0.000) 2.987 3.220 ( 0.000 5.016 0.000) 5.016 3.227 ( 0.000 -0.931 0.000) 0.931 3.235 ( 0.000 3.493 0.000) 3.493 3.323 ( 0.000 -2.591 0.000) 2.591 3.334 ( 0.000 0.796 0.000) 0.796 3.339 ( 0.000 -0.091 0.000) 0.091 3.362 ( 0.000 -5.592 0.000) 5.592 3.389 ( 0.000 6.673 0.000) 6.673 3.421 ( 0.000 -2.155 0.000) 2.155 3.445 ( 0.000 4.542 0.000) 4.542 3.489 ( 0.000 -2.497 0.000) 2.497 3.499 ( 0.000 -6.734 0.000) 6.734 3.582 ( 0.000 0.468 0.000) 0.468 3.635 ( 0.000 -0.677 0.000) 0.677 3.638 ( 0.000 -0.897 0.000) 0.897 3.695 ( 0.000 6.678 0.000) 6.678 3.701 ( 0.000 5.966 0.000) 5.966 3.725 ( 0.000 -2.359 0.000) 2.359 3.743 ( 0.000 0.977 0.000) 0.977 3.825 ( 0.000 2.179 0.000) 2.179 3.827 ( 0.000 -2.542 0.000) 2.542 3.847 ( 0.000 2.581 0.000) 2.581 3.851 ( 0.000 2.204 0.000) 2.204 3.931 ( 0.000 3.619 0.000) 3.619 3.954 ( 0.000 3.009 0.000) 3.009 3.971 ( 0.000 -0.215 0.000) 0.215 3.998 ( 0.000 5.555 0.000) 5.555 4.011 ( 0.000 6.909 0.000) 6.909 4.073 ( 0.000 4.364 0.000) 4.364 4.241 ( 0.000 -0.736 0.000) 0.736 4.263 ( 0.000 -5.935 0.000) 5.935 4.266 ( 0.000 0.322 0.000) 0.322 4.331 ( 0.000 -4.700 0.000) 4.700 4.346 ( 0.000 0.596 0.000) 0.596 4.367 ( 0.000 -0.164 0.000) 0.164 4.398 ( 0.000 -9.282 0.000) 9.282 4.400 ( 0.000 -2.465 0.000) 2.465 4.410 ( 0.000 -5.591 0.000) 5.591 4.429 ( 0.000 1.679 0.000) 1.679 4.448 ( 0.000 -1.533 0.000) 1.533 4.496 ( 0.000 -7.697 0.000) 7.697 4.509 ( 0.000 1.035 0.000) 1.035 4.518 ( 0.000 -2.760 0.000) 2.760 4.559 ( 0.000 2.165 0.000) 2.165 4.576 ( 0.000 2.059 0.000) 2.059 4.654 ( 0.000 -2.019 0.000) 2.019 4.658 ( 0.000 -5.191 0.000) 5.191 4.724 ( 0.000 2.708 0.000) 2.708 4.838 ( 0.000 -4.614 0.000) 4.614 4.839 ( 0.000 0.639 0.000) 0.639 4.870 ( 0.000 -8.201 0.000) 8.201 4.886 ( 0.000 -4.898 0.000) 4.898 4.942 ( 0.000 3.342 0.000) 3.342 5.007 ( 0.000 0.608 0.000) 0.608 5.009 ( 0.000 -4.448 0.000) 4.448 5.119 ( 0.000 2.053 0.000) 2.053 5.234 ( 0.000 -2.056 0.000) 2.056 5.242 ( 0.000 -0.958 0.000) 0.958 5.316 ( 0.000 -5.012 0.000) 5.012 5.366 ( 0.000 -0.133 0.000) 0.133 5.369 ( 0.000 0.616 0.000) 0.616 5.415 ( 0.000 -0.193 0.000) 0.193 5.447 ( 0.000 -1.716 0.000) 1.716 5.539 ( 0.000 3.193 0.000) 3.193 5.547 ( 0.000 3.958 0.000) 3.958 5.564 ( 0.000 5.051 0.000) 5.051 5.639 ( 0.000 4.470 0.000) 4.470 5.664 ( 0.000 6.799 0.000) 6.799 5.749 ( 0.000 3.191 0.000) 3.191 5.752 ( 0.000 -0.918 0.000) 0.918 5.766 ( 0.000 0.105 0.000) 0.105 5.809 ( 0.000 5.057 0.000) 5.057 5.882 ( 0.000 -2.670 0.000) 2.670 5.900 ( 0.000 5.490 0.000) 5.490 5.919 ( 0.000 3.932 0.000) 3.932 5.921 ( 0.000 -2.474 0.000) 2.474 5.931 ( 0.000 -3.323 0.000) 3.323 5.983 ( 0.000 6.269 0.000) 6.269 5.993 ( 0.000 -4.182 0.000) 4.182 6.014 ( 0.000 -0.681 0.000) 0.681 6.064 ( 0.000 -3.445 0.000) 3.445 6.135 ( 0.000 -2.766 0.000) 2.766 6.223 ( 0.000 -1.594 0.000) 1.594 6.491 ( 0.000 3.067 0.000) 3.067 6.625 ( 0.000 -1.349 0.000) 1.349 6.668 ( 0.000 -4.134 0.000) 4.134 6.668 ( 0.000 1.842 0.000) 1.842 6.706 ( 0.000 -4.491 0.000) 4.491 6.829 ( 0.000 -5.155 0.000) 5.155 6.859 ( 0.000 2.311 0.000) 2.311 6.862 ( 0.000 0.701 0.000) 0.701 7.785 ( 0.000 0.483 0.000) 0.483 7.850 ( 0.000 -1.677 0.000) 1.677 7.940 ( 0.000 6.204 0.000) 6.204 7.950 ( 0.000 6.309 0.000) 6.309 8.012 ( 0.000 4.159 0.000) 4.159 8.211 ( 0.000 -3.260 0.000) 3.260 8.243 ( 0.000 -4.647 0.000) 4.647 8.258 ( 0.000 -3.670 0.000) 3.670 8.427 ( 0.000 3.955 0.000) 3.955 8.518 ( 0.000 2.465 0.000) 2.465 8.580 ( 0.000 -0.231 0.000) 0.231 8.583 ( 0.000 -2.153 0.000) 2.153 8.779 ( 0.000 2.212 0.000) 2.212 8.795 ( 0.000 10.429 0.000) 10.429 8.941 ( 0.000 -2.667 0.000) 2.667 9.150 ( 0.000 -1.634 0.000) 1.634 9.353 ( 0.000 -0.468 0.000) 0.468 9.440 ( 0.000 -2.260 0.000) 2.260 9.741 ( 0.000 4.078 0.000) 4.078 9.958 ( 0.000 -2.711 0.000) 2.711 10.062 ( 0.000 3.551 0.000) 3.551 10.068 ( 0.000 0.529 0.000) 0.529 10.084 ( 0.000 0.227 0.000) 0.227 10.415 ( 0.000 -10.833 0.000) 10.833 13.509 ( 0.000 3.596 0.000) 3.596 13.575 ( 0.000 1.570 0.000) 1.570 13.634 ( 0.000 -0.994 0.000) 0.994 13.676 ( 0.000 -2.061 0.000) 2.061 13.681 ( 0.000 -2.818 0.000) 2.818 13.704 ( 0.000 -2.001 0.000) 2.001 13.721 ( 0.000 4.314 0.000) 4.314 13.748 ( 0.000 3.833 0.000) 3.833 13.846 ( 0.000 -0.508 0.000) 0.508 13.849 ( 0.000 1.625 0.000) 1.625 13.978 ( 0.000 -4.247 0.000) 4.247 14.015 ( 0.000 13.245 0.000) 13.245 14.055 ( 0.000 -6.166 0.000) 6.166 14.494 ( 0.000 -6.439 0.000) 6.439 14.845 ( 0.000 8.320 0.000) 8.320 15.254 ( 0.000 1.525 0.000) 1.525 15.345 ( 0.000 -1.582 0.000) 1.582 15.351 ( 0.000 -12.002 0.000) 12.002 15.502 ( 0.000 6.620 0.000) 6.620 15.862 ( 0.000 -6.907 0.000) 6.907 15.960 ( 0.000 3.328 0.000) 3.328 15.969 ( 0.000 1.341 0.000) 1.341 16.059 ( 0.000 0.845 0.000) 0.845 16.137 ( 0.000 -2.316 0.000) 2.316 ======================= Grid point 10 (7/30) ======================= q-point: ( 0.12 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 14.648 13.849 0.000) 20.158 0.636 ( 13.313 15.790 0.000) 20.654 1.055 ( 25.858 18.393 0.000) 31.733 1.064 ( 6.387 3.869 0.000) 7.467 1.193 ( 8.433 -5.979 0.000) 10.337 1.229 ( 3.231 3.559 0.000) 4.807 1.308 ( 11.316 2.804 0.000) 11.658 1.342 ( 7.391 8.705 0.000) 11.419 1.521 ( 5.373 -5.696 0.000) 7.831 1.522 ( 4.842 -13.203 0.000) 14.063 1.699 ( 4.452 4.753 0.000) 6.512 1.739 ( 4.646 -10.214 0.000) 11.221 1.799 ( 5.007 6.360 0.000) 8.094 1.805 ( 10.009 -6.515 0.000) 11.942 1.828 ( 2.753 -8.066 0.000) 8.523 1.873 ( 3.212 -3.480 0.000) 4.736 1.920 ( 4.251 6.357 0.000) 7.647 2.102 ( -3.563 -7.148 0.000) 7.987 2.151 ( 1.597 -1.062 0.000) 1.917 2.182 ( 1.889 -1.305 0.000) 2.296 2.245 ( -0.928 2.142 0.000) 2.335 2.248 ( -0.883 5.365 0.000) 5.437 2.284 ( 0.240 -2.223 0.000) 2.236 2.315 ( -2.463 -1.160 0.000) 2.723 2.342 ( 1.289 1.872 0.000) 2.273 2.403 ( -2.028 3.922 0.000) 4.415 2.404 ( -1.253 -0.655 0.000) 1.414 2.422 ( 0.050 0.299 0.000) 0.304 2.466 ( -1.203 1.510 0.000) 1.930 2.493 ( -3.152 -0.206 0.000) 3.159 2.495 ( -0.361 -2.069 0.000) 2.100 2.566 ( -2.335 0.084 0.000) 2.337 2.594 ( -0.997 1.055 0.000) 1.451 2.643 ( -0.404 0.957 0.000) 1.038 2.647 ( -1.409 1.453 0.000) 2.024 2.721 ( -2.012 -1.743 0.000) 2.662 2.756 ( 2.774 5.448 0.000) 6.114 2.792 ( -3.553 1.600 0.000) 3.897 2.830 ( 0.061 -1.851 0.000) 1.852 2.835 ( -4.072 0.053 0.000) 4.072 2.844 ( -2.481 -0.092 0.000) 2.482 2.868 ( -2.225 -4.849 0.000) 5.335 2.932 ( 0.604 0.060 0.000) 0.607 2.937 ( 1.121 0.708 0.000) 1.325 2.971 ( -3.032 -0.592 0.000) 3.090 2.982 ( 0.874 -4.216 0.000) 4.306 3.038 ( -2.444 -2.271 0.000) 3.336 3.080 ( 1.394 -2.139 0.000) 2.554 3.090 ( -0.016 1.051 0.000) 1.051 3.106 ( -1.062 -0.494 0.000) 1.171 3.154 ( 2.163 -2.133 0.000) 3.038 3.159 ( -2.021 -1.972 0.000) 2.824 3.173 ( -4.230 1.233 0.000) 4.406 3.206 ( 2.005 2.713 0.000) 3.374 3.224 ( 2.473 -1.383 0.000) 2.833 3.250 ( -1.611 3.465 0.000) 3.821 3.292 ( -2.970 -2.237 0.000) 3.718 3.294 ( -3.775 1.543 0.000) 4.079 3.360 ( 1.314 -0.575 0.000) 1.435 3.379 ( 0.874 1.460 0.000) 1.702 3.381 ( -1.002 1.144 0.000) 1.521 3.412 ( 0.660 -2.265 0.000) 2.359 3.451 ( -2.475 -3.043 0.000) 3.922 3.495 ( 1.501 0.683 0.000) 1.649 3.498 ( -0.394 0.345 0.000) 0.524 3.566 ( -2.956 -5.659 0.000) 6.384 3.609 ( -0.190 0.138 0.000) 0.235 3.615 ( -0.965 2.871 0.000) 3.028 3.656 ( -1.582 4.974 0.000) 5.220 3.696 ( -0.535 4.581 0.000) 4.613 3.707 ( -0.807 3.943 0.000) 4.024 3.754 ( 3.972 1.415 0.000) 4.217 3.801 ( 0.427 4.200 0.000) 4.222 3.843 ( -0.555 -1.174 0.000) 1.299 3.891 ( -2.816 -0.314 0.000) 2.833 3.898 ( 3.403 2.041 0.000) 3.968 3.904 ( -3.063 -0.104 0.000) 3.064 3.921 ( -0.942 6.140 0.000) 6.212 3.966 ( 1.542 3.375 0.000) 3.711 4.005 ( 3.767 -2.766 0.000) 4.673 4.039 ( 0.711 7.247 0.000) 7.282 4.118 ( -5.286 -0.813 0.000) 5.348 4.212 ( -2.968 -1.646 0.000) 3.394 4.213 ( 0.889 3.279 0.000) 3.397 4.247 ( -6.066 1.556 0.000) 6.263 4.275 ( -0.799 -6.902 0.000) 6.948 4.293 ( -5.388 -3.773 0.000) 6.578 4.358 ( -1.045 -4.901 0.000) 5.011 4.369 ( 1.755 -3.226 0.000) 3.672 4.380 ( -2.797 -6.709 0.000) 7.269 4.426 ( 0.819 1.346 0.000) 1.576 4.464 ( -0.196 -2.753 0.000) 2.760 4.471 ( -0.043 -5.299 0.000) 5.299 4.502 ( -0.523 3.839 0.000) 3.875 4.512 ( 6.108 -3.307 0.000) 6.946 4.531 ( 1.209 0.709 0.000) 1.402 4.606 ( 2.932 -2.658 0.000) 3.957 4.611 ( 3.450 -0.068 0.000) 3.451 4.668 ( 0.751 -1.643 0.000) 1.807 4.686 ( 1.792 -4.060 0.000) 4.438 4.752 ( 2.639 1.389 0.000) 2.982 4.802 ( -1.180 -2.498 0.000) 2.763 4.857 ( -0.394 -7.487 0.000) 7.497 4.873 ( 2.757 0.519 0.000) 2.806 4.888 ( 0.120 -2.980 0.000) 2.982 4.989 ( -0.052 -1.528 0.000) 1.529 5.003 ( -0.768 -3.380 0.000) 3.467 5.023 ( 4.013 2.500 0.000) 4.728 5.105 ( -1.746 2.805 0.000) 3.303 5.133 ( -5.716 0.532 0.000) 5.741 5.243 ( -4.218 -2.339 0.000) 4.823 5.308 ( -1.618 -4.344 0.000) 4.636 5.333 ( -2.890 1.146 0.000) 3.109 5.369 ( 0.758 1.764 0.000) 1.920 5.413 ( 0.318 -0.273 0.000) 0.419 5.426 ( -1.257 -1.194 0.000) 1.734 5.488 ( -4.284 3.088 0.000) 5.281 5.536 ( -1.675 4.647 0.000) 4.939 5.546 ( -1.627 5.467 0.000) 5.704 5.580 ( -5.720 3.089 0.000) 6.501 5.638 ( -2.676 5.208 0.000) 5.855 5.691 ( -5.201 0.318 0.000) 5.211 5.703 ( -2.581 7.129 0.000) 7.582 5.716 ( -3.615 0.080 0.000) 3.616 5.816 ( -2.490 2.260 0.000) 3.363 5.842 ( -6.284 1.349 0.000) 6.427 5.844 ( -1.287 -1.295 0.000) 1.825 5.866 ( -2.203 3.159 0.000) 3.851 5.917 ( 0.232 3.310 0.000) 3.318 5.941 ( 0.537 -1.022 0.000) 1.154 5.953 ( 1.949 1.141 0.000) 2.259 5.980 ( -0.321 -1.711 0.000) 1.741 6.085 ( 1.934 -3.125 0.000) 3.675 6.115 ( 5.198 -0.374 0.000) 5.211 6.162 ( 2.059 -2.880 0.000) 3.540 6.272 ( 1.194 -5.470 0.000) 5.599 6.528 ( 3.766 2.766 0.000) 4.673 6.623 ( 3.027 1.204 0.000) 3.258 6.630 ( -1.316 0.778 0.000) 1.529 6.788 ( 6.024 -3.474 0.000) 6.954 6.812 ( 6.941 -4.490 0.000) 8.267 6.845 ( 1.693 -5.337 0.000) 5.599 6.852 ( 0.588 1.474 0.000) 1.587 6.968 ( 6.751 -5.754 0.000) 8.870 7.815 ( 2.759 0.566 0.000) 2.817 7.880 ( 2.932 -1.495 0.000) 3.291 7.927 ( 0.133 4.947 0.000) 4.949 8.005 ( 5.158 6.238 0.000) 8.094 8.083 ( 4.237 2.593 0.000) 4.967 8.180 ( 1.648 -0.842 0.000) 1.850 8.291 ( 4.258 -4.143 0.000) 5.941 8.312 ( -0.302 1.544 0.000) 1.573 8.395 ( -0.316 1.772 0.000) 1.800 8.476 ( -3.569 2.952 0.000) 4.632 8.546 ( -3.190 1.802 0.000) 3.664 8.563 ( -1.451 -0.453 0.000) 1.520 8.786 ( 4.716 0.645 0.000) 4.760 8.792 ( -0.240 9.495 0.000) 9.498 9.015 ( 2.190 -8.523 0.000) 8.800 9.160 ( 0.535 -2.261 0.000) 2.324 9.339 ( -1.628 -0.792 0.000) 1.810 9.407 ( -2.435 -0.814 0.000) 2.568 9.688 ( -5.264 3.100 0.000) 6.109 9.874 ( -9.577 -2.584 0.000) 9.920 10.027 ( -5.408 0.448 0.000) 5.426 10.031 ( -3.340 3.675 0.000) 4.966 10.041 ( -2.879 -0.225 0.000) 2.888 10.239 ( -11.447 -2.419 0.000) 11.700 13.534 ( 2.844 3.883 0.000) 4.813 13.590 ( 2.106 2.840 0.000) 3.536 13.624 ( -0.078 -1.065 0.000) 1.068 13.682 ( -0.392 -1.969 0.000) 2.008 13.713 ( 2.606 -2.032 0.000) 3.304 13.743 ( 3.993 -1.349 0.000) 4.215 13.776 ( 2.148 1.265 0.000) 2.493 13.811 ( 4.940 4.498 0.000) 6.681 13.868 ( 3.578 -0.003 0.000) 3.578 13.934 ( 3.875 -2.082 0.000) 4.399 14.076 ( 8.821 -3.566 0.000) 9.514 14.132 ( 8.981 -8.234 0.000) 12.184 14.166 ( 13.144 7.231 0.000) 15.002 14.502 ( 1.482 -4.616 0.000) 4.848 14.764 ( -6.430 10.412 0.000) 12.237 15.270 ( 1.607 1.537 0.000) 2.224 15.309 ( -3.661 -11.107 0.000) 11.695 15.363 ( 1.859 -1.633 0.000) 2.475 15.496 ( -0.620 6.134 0.000) 6.165 15.830 ( -3.282 -6.351 0.000) 7.149 15.860 ( -7.185 3.506 0.000) 7.995 15.947 ( -3.883 -0.009 0.000) 3.883 15.989 ( -7.009 1.106 0.000) 7.096 16.052 ( -7.325 -0.940 0.000) 7.385 ======================= Grid point 11 (8/30) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 18.095 9.443 0.000) 20.411 0.928 ( 16.292 10.202 0.000) 19.223 1.216 ( 8.754 2.747 0.000) 9.175 1.346 ( 8.003 4.380 0.000) 9.123 1.372 ( 10.250 -8.350 0.000) 13.221 1.418 ( 9.089 5.867 0.000) 10.818 1.481 ( 5.667 -4.489 0.000) 7.229 1.533 ( 2.468 -5.932 0.000) 6.425 1.689 ( 21.946 7.395 0.000) 23.159 1.715 ( 11.825 4.054 0.000) 12.500 1.800 ( 5.087 0.016 0.000) 5.087 1.841 ( 2.690 -6.633 0.000) 7.158 1.879 ( 5.409 -9.892 0.000) 11.274 1.949 ( -5.502 -2.046 0.000) 5.870 1.958 ( 9.529 -1.639 0.000) 9.669 1.991 ( 8.288 3.194 0.000) 8.882 2.023 ( 8.450 -4.922 0.000) 9.780 2.044 ( 4.662 5.067 0.000) 6.885 2.148 ( -6.596 7.825 0.000) 10.234 2.183 ( 1.855 0.730 0.000) 1.994 2.200 ( -3.916 5.054 0.000) 6.394 2.249 ( -1.729 -2.396 0.000) 2.955 2.260 ( -0.826 -1.035 0.000) 1.324 2.301 ( 1.244 3.875 0.000) 4.070 2.353 ( -0.825 4.701 0.000) 4.773 2.384 ( 2.496 -1.480 0.000) 2.901 2.390 ( 0.350 1.641 0.000) 1.678 2.425 ( -2.410 -0.242 0.000) 2.422 2.428 ( 0.146 -1.683 0.000) 1.689 2.467 ( 1.250 3.463 0.000) 3.682 2.472 ( -2.246 1.734 0.000) 2.837 2.536 ( -3.605 -2.010 0.000) 4.127 2.577 ( -0.266 -1.349 0.000) 1.375 2.581 ( -3.193 -0.846 0.000) 3.303 2.611 ( -1.955 4.961 0.000) 5.333 2.656 ( -3.070 1.791 0.000) 3.554 2.710 ( -3.612 1.403 0.000) 3.875 2.769 ( -4.569 -10.460 0.000) 11.414 2.772 ( -2.140 -0.391 0.000) 2.176 2.785 ( -1.670 -2.471 0.000) 2.982 2.786 ( -1.299 3.999 0.000) 4.205 2.876 ( -3.744 1.912 0.000) 4.204 2.891 ( -3.088 -0.200 0.000) 3.094 2.905 ( 0.120 -0.608 0.000) 0.620 2.943 ( -4.427 0.957 0.000) 4.529 2.969 ( 3.706 -2.010 0.000) 4.216 3.016 ( -5.733 -3.511 0.000) 6.723 3.077 ( 2.288 -1.966 0.000) 3.017 3.094 ( -3.446 -0.271 0.000) 3.456 3.112 ( 0.098 -0.938 0.000) 0.943 3.117 ( 2.404 -0.354 0.000) 2.430 3.178 ( -1.187 -1.294 0.000) 1.756 3.186 ( -0.739 0.876 0.000) 1.146 3.199 ( -2.456 1.372 0.000) 2.813 3.227 ( 0.843 2.820 0.000) 2.943 3.251 ( 2.198 -0.720 0.000) 2.313 3.273 ( 1.903 -3.418 0.000) 3.912 3.280 ( 2.549 -3.476 0.000) 4.310 3.316 ( -4.984 1.639 0.000) 5.246 3.344 ( -3.336 0.353 0.000) 3.355 3.363 ( -1.615 -0.036 0.000) 1.615 3.391 ( -2.150 -4.760 0.000) 5.223 3.437 ( 1.445 -5.553 0.000) 5.738 3.489 ( -2.395 -1.307 0.000) 2.728 3.533 ( 3.551 2.655 0.000) 4.434 3.552 ( 1.085 -5.135 0.000) 5.249 3.577 ( -1.889 -5.455 0.000) 5.773 3.629 ( 0.031 2.210 0.000) 2.210 3.637 ( 0.167 3.215 0.000) 3.220 3.693 ( 0.708 4.258 0.000) 4.317 3.741 ( 1.730 6.140 0.000) 6.379 3.784 ( -1.539 1.751 0.000) 2.331 3.810 ( 0.650 2.806 0.000) 2.880 3.828 ( 0.219 3.482 0.000) 3.489 3.856 ( -1.146 2.157 0.000) 2.442 3.864 ( -1.418 2.449 0.000) 2.830 3.908 ( -1.194 3.226 0.000) 3.440 3.913 ( 0.881 -1.366 0.000) 1.626 3.955 ( -1.970 -0.186 0.000) 1.979 4.019 ( -4.116 1.610 0.000) 4.419 4.036 ( -0.454 8.790 0.000) 8.802 4.079 ( 2.632 -2.695 0.000) 3.766 4.156 ( -3.371 -1.108 0.000) 3.548 4.169 ( -3.005 -4.954 0.000) 5.794 4.175 ( 0.430 0.437 0.000) 0.613 4.201 ( -2.464 -5.179 0.000) 5.735 4.282 ( -3.650 -6.217 0.000) 7.209 4.310 ( -0.459 -3.104 0.000) 3.137 4.322 ( -1.872 -3.452 0.000) 3.927 4.401 ( 0.696 -0.910 0.000) 1.146 4.414 ( -1.288 1.559 0.000) 2.022 4.480 ( -2.239 4.502 0.000) 5.028 4.520 ( 3.708 -3.860 0.000) 5.353 4.521 ( 3.285 -4.661 0.000) 5.702 4.543 ( 1.502 2.093 0.000) 2.576 4.602 ( 1.824 -3.318 0.000) 3.787 4.646 ( -0.056 0.100 0.000) 0.115 4.651 ( 2.106 1.415 0.000) 2.538 4.681 ( 1.427 -1.944 0.000) 2.411 4.723 ( 2.242 -2.792 0.000) 3.581 4.810 ( 2.647 -0.047 0.000) 2.648 4.820 ( 2.080 -6.759 0.000) 7.071 4.855 ( -0.242 -7.363 0.000) 7.367 4.884 ( -0.674 3.395 0.000) 3.461 4.941 ( 3.955 2.400 0.000) 4.626 4.964 ( -2.334 -5.703 0.000) 6.162 4.965 ( -4.061 -1.171 0.000) 4.227 5.027 ( -3.817 4.599 0.000) 5.976 5.048 ( -2.241 -3.221 0.000) 3.924 5.105 ( 1.913 -0.489 0.000) 1.974 5.140 ( -4.437 -1.958 0.000) 4.850 5.266 ( -1.699 -2.056 0.000) 2.667 5.284 ( -2.191 3.755 0.000) 4.348 5.347 ( -2.634 2.983 0.000) 3.980 5.391 ( -3.758 3.043 0.000) 4.835 5.427 ( 0.338 1.223 0.000) 1.269 5.431 ( -0.981 1.870 0.000) 2.111 5.487 ( -2.429 5.518 0.000) 6.029 5.490 ( -4.486 2.126 0.000) 4.965 5.505 ( -2.095 1.811 0.000) 2.769 5.557 ( -5.012 1.410 0.000) 5.207 5.599 ( -3.470 0.458 0.000) 3.500 5.632 ( -4.065 -1.244 0.000) 4.251 5.663 ( -2.569 7.065 0.000) 7.517 5.697 ( -6.162 0.371 0.000) 6.174 5.727 ( -5.630 -0.668 0.000) 5.670 5.778 ( -5.471 -1.598 0.000) 5.700 5.813 ( -4.419 0.395 0.000) 4.437 5.953 ( 2.528 4.076 0.000) 4.796 5.963 ( 1.833 1.413 0.000) 2.314 6.015 ( 3.802 0.928 0.000) 3.913 6.018 ( 4.026 0.488 0.000) 4.055 6.135 ( 3.150 -2.673 0.000) 4.132 6.178 ( 1.504 -2.184 0.000) 2.652 6.192 ( 0.818 -3.175 0.000) 3.278 6.277 ( -0.244 -4.468 0.000) 4.475 6.624 ( 4.755 2.166 0.000) 5.225 6.641 ( 3.657 2.447 0.000) 4.400 6.713 ( 5.460 3.172 0.000) 6.315 6.870 ( 0.762 0.569 0.000) 0.951 6.887 ( 2.757 -4.808 0.000) 5.542 6.917 ( 6.740 -4.407 0.000) 8.053 6.943 ( 6.516 -1.291 0.000) 6.642 7.046 ( 2.029 -4.648 0.000) 5.072 7.870 ( 2.596 1.062 0.000) 2.805 7.933 ( 0.006 4.755 0.000) 4.755 7.952 ( 4.312 -1.600 0.000) 4.600 8.120 ( 6.081 5.812 0.000) 8.412 8.147 ( 2.498 -2.372 0.000) 3.445 8.224 ( 0.906 -0.103 0.000) 0.912 8.291 ( -2.159 0.086 0.000) 2.161 8.325 ( -2.744 -0.674 0.000) 2.826 8.393 ( 2.159 6.165 0.000) 6.532 8.455 ( 2.753 1.795 0.000) 3.286 8.541 ( 1.744 6.030 0.000) 6.277 8.543 ( 0.039 -0.225 0.000) 0.229 8.790 ( 0.223 6.292 0.000) 6.296 8.915 ( 7.367 -4.897 0.000) 8.846 9.001 ( -2.750 -7.571 0.000) 8.055 9.150 ( -1.742 -4.367 0.000) 4.701 9.296 ( -1.910 1.549 0.000) 2.459 9.378 ( -0.752 0.117 0.000) 0.761 9.561 ( -7.333 1.844 0.000) 7.562 9.629 ( -13.536 0.090 0.000) 13.536 9.907 ( -6.316 0.363 0.000) 6.326 9.947 ( -5.027 2.436 0.000) 5.586 9.960 ( -5.272 -1.296 0.000) 5.429 10.049 ( -9.156 -1.336 0.000) 9.253 13.613 ( 4.635 2.492 0.000) 5.262 13.641 ( 1.521 -1.103 0.000) 1.879 13.653 ( 3.849 4.180 0.000) 5.682 13.699 ( 2.594 -1.323 0.000) 2.911 13.768 ( 2.959 -1.000 0.000) 3.124 13.781 ( -0.598 0.106 0.000) 0.607 13.812 ( 1.861 -0.854 0.000) 2.048 13.938 ( 7.979 4.722 0.000) 9.272 13.939 ( 2.975 2.030 0.000) 3.602 13.993 ( 4.230 -1.283 0.000) 4.420 14.212 ( 3.431 -5.273 0.000) 6.290 14.305 ( 5.950 -9.280 0.000) 11.024 14.443 ( 14.836 2.520 0.000) 15.048 14.595 ( 8.613 -1.122 0.000) 8.686 14.669 ( -1.686 11.099 0.000) 11.227 15.228 ( -4.633 -10.016 0.000) 11.036 15.313 ( 2.783 1.577 0.000) 3.199 15.412 ( 3.067 -1.623 0.000) 3.470 15.479 ( -0.972 4.710 0.000) 4.809 15.710 ( -8.086 2.495 0.000) 8.462 15.745 ( -5.161 -4.976 0.000) 7.170 15.818 ( -9.769 1.688 0.000) 9.914 15.840 ( -6.853 -1.776 0.000) 7.079 15.891 ( -8.995 -0.877 0.000) 9.038 ======================= Grid point 12 (9/30) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 15.622 7.589 0.000) 17.368 1.263 ( 17.387 7.549 0.000) 18.955 1.379 ( 7.952 2.207 0.000) 8.252 1.462 ( 2.509 7.353 0.000) 7.769 1.538 ( 6.010 5.627 0.000) 8.233 1.563 ( 7.395 -1.109 0.000) 7.478 1.574 ( 5.372 -1.413 0.000) 5.555 1.602 ( 4.257 0.389 0.000) 4.275 1.744 ( -6.768 4.735 0.000) 8.260 1.784 ( -4.210 1.557 0.000) 4.489 1.785 ( -7.854 3.010 0.000) 8.411 1.882 ( -9.974 1.907 0.000) 10.155 1.958 ( 7.290 -1.614 0.000) 7.466 2.038 ( 6.331 -4.418 0.000) 7.720 2.064 ( 2.984 -4.635 0.000) 5.512 2.105 ( -1.183 -0.477 0.000) 1.276 2.108 ( 5.397 2.467 0.000) 5.934 2.141 ( 4.353 -3.557 0.000) 5.621 2.162 ( 5.251 3.939 0.000) 6.564 2.200 ( 0.702 -3.447 0.000) 3.518 2.209 ( -3.250 3.188 0.000) 4.552 2.235 ( 1.325 -3.204 0.000) 3.467 2.236 ( 8.537 1.331 0.000) 8.640 2.290 ( -0.828 -0.429 0.000) 0.932 2.366 ( -2.235 -4.360 0.000) 4.900 2.369 ( -3.650 -1.101 0.000) 3.812 2.401 ( -0.804 -1.618 0.000) 1.806 2.409 ( -0.154 0.120 0.000) 0.196 2.448 ( 3.984 0.851 0.000) 4.074 2.465 ( 1.637 -1.026 0.000) 1.932 2.502 ( 3.243 -2.259 0.000) 3.952 2.528 ( 4.186 3.764 0.000) 5.630 2.566 ( 2.771 -0.790 0.000) 2.882 2.571 ( -1.115 -1.649 0.000) 1.990 2.598 ( -0.800 2.750 0.000) 2.864 2.638 ( 1.283 -0.677 0.000) 1.451 2.664 ( 0.260 4.992 0.000) 4.998 2.684 ( -2.195 -6.786 0.000) 7.132 2.733 ( -0.922 -1.036 0.000) 1.387 2.761 ( -0.779 1.683 0.000) 1.854 2.765 ( -1.680 -1.627 0.000) 2.338 2.831 ( -4.352 3.137 0.000) 5.365 2.838 ( -1.468 -0.345 0.000) 1.508 2.868 ( -3.736 -0.551 0.000) 3.777 2.899 ( -1.998 -2.350 0.000) 3.084 2.923 ( -1.538 1.893 0.000) 2.440 2.945 ( -2.637 1.284 0.000) 2.933 3.005 ( -7.737 -1.475 0.000) 7.876 3.064 ( -0.558 0.936 0.000) 1.090 3.125 ( -5.474 -3.858 0.000) 6.697 3.145 ( 1.234 0.233 0.000) 1.256 3.154 ( -0.949 -1.931 0.000) 2.152 3.178 ( -0.604 1.317 0.000) 1.448 3.187 ( 0.973 1.003 0.000) 1.397 3.203 ( -0.991 2.441 0.000) 2.634 3.238 ( -2.546 1.640 0.000) 3.028 3.254 ( -0.616 3.648 0.000) 3.699 3.269 ( -1.147 -0.061 0.000) 1.149 3.284 ( -1.289 -4.969 0.000) 5.133 3.326 ( -1.226 0.913 0.000) 1.528 3.340 ( 1.114 -4.295 0.000) 4.437 3.400 ( -2.812 -5.258 0.000) 5.962 3.429 ( 4.077 -2.193 0.000) 4.630 3.514 ( 0.699 -0.394 0.000) 0.802 3.546 ( 0.033 -7.418 0.000) 7.418 3.583 ( 2.044 -3.248 0.000) 3.838 3.588 ( 3.899 -4.245 0.000) 5.764 3.653 ( 2.423 2.565 0.000) 3.529 3.663 ( 3.033 1.578 0.000) 3.419 3.697 ( -1.166 0.052 0.000) 1.167 3.731 ( -0.390 4.553 0.000) 4.570 3.776 ( -0.619 4.978 0.000) 5.016 3.798 ( 0.292 5.127 0.000) 5.135 3.839 ( -3.976 2.081 0.000) 4.487 3.847 ( 0.586 -0.875 0.000) 1.052 3.880 ( 3.071 1.087 0.000) 3.258 3.887 ( 1.609 1.394 0.000) 2.129 3.924 ( -4.465 3.437 0.000) 5.635 3.950 ( 1.591 -1.028 0.000) 1.894 3.956 ( 0.084 -2.929 0.000) 2.930 3.984 ( -4.541 6.312 0.000) 7.775 4.071 ( -1.408 1.879 0.000) 2.348 4.152 ( 4.089 -0.495 0.000) 4.119 4.168 ( -4.281 -5.397 0.000) 6.888 4.190 ( 3.272 -3.891 0.000) 5.084 4.195 ( 1.032 -4.262 0.000) 4.386 4.242 ( 4.763 3.291 0.000) 5.789 4.280 ( -0.654 -6.393 0.000) 6.427 4.355 ( -3.268 1.943 0.000) 3.802 4.371 ( 2.707 1.510 0.000) 3.099 4.387 ( -5.623 3.050 0.000) 6.397 4.429 ( 1.223 2.461 0.000) 2.748 4.512 ( -3.633 1.539 0.000) 3.946 4.521 ( -4.819 -0.444 0.000) 4.840 4.573 ( -5.038 3.000 0.000) 5.863 4.611 ( 3.276 -1.214 0.000) 3.494 4.653 ( 2.957 -7.291 0.000) 7.868 4.681 ( 0.033 -0.236 0.000) 0.239 4.706 ( -0.260 -3.240 0.000) 3.250 4.746 ( -4.542 -0.817 0.000) 4.615 4.828 ( -0.483 -2.384 0.000) 2.433 4.843 ( 0.856 -5.848 0.000) 5.910 4.854 ( 3.936 -2.971 0.000) 4.931 4.860 ( -2.392 -4.215 0.000) 4.847 4.899 ( 0.414 -2.983 0.000) 3.012 4.916 ( 0.857 -0.104 0.000) 0.864 4.981 ( 0.122 -4.298 0.000) 4.300 5.022 ( 1.963 1.551 0.000) 2.502 5.062 ( 1.757 -4.277 0.000) 4.624 5.111 ( 0.880 -0.179 0.000) 0.898 5.115 ( -0.751 -0.921 0.000) 1.189 5.211 ( -4.722 -1.716 0.000) 5.024 5.257 ( -0.317 4.511 0.000) 4.522 5.306 ( -0.570 8.531 0.000) 8.550 5.329 ( -3.320 3.890 0.000) 5.114 5.374 ( -6.016 3.360 0.000) 6.890 5.400 ( -2.206 1.922 0.000) 2.926 5.417 ( -0.888 3.738 0.000) 3.842 5.436 ( -2.834 1.340 0.000) 3.135 5.478 ( -0.140 -0.437 0.000) 0.459 5.496 ( -2.083 0.655 0.000) 2.183 5.558 ( -2.956 0.781 0.000) 3.057 5.588 ( -0.725 0.559 0.000) 0.915 5.600 ( -1.031 0.431 0.000) 1.117 5.613 ( -3.153 -0.382 0.000) 3.176 5.660 ( -0.857 2.797 0.000) 2.925 5.690 ( -3.327 -0.710 0.000) 3.402 5.717 ( -4.820 0.109 0.000) 4.821 5.993 ( 1.566 3.649 0.000) 3.971 5.997 ( 1.411 2.465 0.000) 2.840 6.091 ( 3.398 -0.724 0.000) 3.475 6.095 ( 3.782 0.099 0.000) 3.784 6.187 ( -0.341 -2.269 0.000) 2.295 6.189 ( -0.062 -3.387 0.000) 3.387 6.198 ( 2.170 -2.608 0.000) 3.393 6.267 ( -0.803 -3.839 0.000) 3.922 6.697 ( 4.590 2.754 0.000) 5.353 6.763 ( 6.451 2.343 0.000) 6.864 6.807 ( 3.823 2.756 0.000) 4.713 6.862 ( -2.001 0.251 0.000) 2.016 6.938 ( 2.549 -3.003 0.000) 3.939 7.023 ( 0.857 -0.231 0.000) 0.888 7.033 ( 4.741 -3.943 0.000) 6.167 7.077 ( 1.635 -2.193 0.000) 2.735 7.906 ( 1.141 2.129 0.000) 2.415 7.927 ( -0.423 4.371 0.000) 4.391 8.037 ( 4.310 -2.323 0.000) 4.897 8.159 ( -1.249 -4.152 0.000) 4.336 8.213 ( 3.119 3.578 0.000) 4.747 8.230 ( -1.731 0.036 0.000) 1.731 8.245 ( 0.276 -0.496 0.000) 0.567 8.255 ( -3.087 1.354 0.000) 3.371 8.467 ( 3.711 8.737 0.000) 9.492 8.497 ( 1.239 1.785 0.000) 2.173 8.572 ( 1.185 6.004 0.000) 6.120 8.573 ( 1.818 4.488 0.000) 4.842 8.813 ( 2.309 -0.058 0.000) 2.310 8.935 ( -3.590 -5.768 0.000) 6.794 9.036 ( 4.518 -7.385 0.000) 8.657 9.109 ( -1.903 -6.068 0.000) 6.359 9.283 ( 0.356 3.451 0.000) 3.469 9.369 ( -0.190 0.848 0.000) 0.869 9.408 ( -8.029 2.196 0.000) 8.324 9.441 ( -5.336 1.377 0.000) 5.511 9.808 ( -3.412 -0.236 0.000) 3.420 9.854 ( -4.120 0.518 0.000) 4.152 9.860 ( -4.450 -1.653 0.000) 4.748 9.887 ( -7.235 -0.782 0.000) 7.277 13.670 ( 1.593 -0.779 0.000) 1.773 13.684 ( 2.897 -0.606 0.000) 2.960 13.709 ( 1.313 2.479 0.000) 2.805 13.763 ( -1.059 0.778 0.000) 1.314 13.791 ( 6.086 0.392 0.000) 6.099 13.816 ( 1.747 -1.984 0.000) 2.644 13.817 ( -0.436 -1.936 0.000) 1.984 13.965 ( -0.625 -1.101 0.000) 1.265 14.091 ( 7.121 5.502 0.000) 8.999 14.098 ( 5.435 2.212 0.000) 5.868 14.230 ( -0.142 -1.682 0.000) 1.688 14.317 ( -3.003 -1.460 0.000) 3.339 14.716 ( 12.361 -0.894 0.000) 12.393 14.729 ( 6.008 5.048 0.000) 7.847 14.771 ( 8.502 -0.868 0.000) 8.546 15.126 ( -6.383 -7.467 0.000) 9.823 15.378 ( 4.132 1.643 0.000) 4.446 15.452 ( 0.030 3.035 0.000) 3.035 15.493 ( 3.774 -1.647 0.000) 4.118 15.563 ( -6.736 2.384 0.000) 7.145 15.635 ( -9.030 1.777 0.000) 9.203 15.653 ( -3.737 -3.516 0.000) 5.131 15.703 ( -6.751 -2.638 0.000) 7.248 15.728 ( -7.530 -1.613 0.000) 7.701 ======================= Grid point 13 (10/30) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( -2.127 6.147 0.000) 6.505 1.468 ( 2.127 6.147 0.000) 6.505 1.512 ( -10.424 6.919 0.000) 12.511 1.512 ( 10.424 6.919 0.000) 12.511 1.601 ( -11.641 5.103 0.000) 12.710 1.601 ( 11.641 5.103 0.000) 12.710 1.623 ( -1.167 5.441 0.000) 5.565 1.623 ( 1.167 5.441 0.000) 5.565 1.663 ( -0.348 4.778 0.000) 4.791 1.663 ( 0.348 4.778 0.000) 4.791 1.721 ( -3.232 4.137 0.000) 5.250 1.721 ( 3.232 4.137 0.000) 5.250 2.037 ( -3.390 -5.408 0.000) 6.383 2.037 ( 3.390 -5.408 0.000) 6.383 2.085 ( -0.675 -0.976 0.000) 1.187 2.085 ( 0.675 -0.976 0.000) 1.187 2.186 ( -3.069 -2.658 0.000) 4.060 2.186 ( 3.069 -2.658 0.000) 4.060 2.208 ( -1.242 -3.211 0.000) 3.443 2.208 ( 1.242 -3.211 0.000) 3.443 2.236 ( -3.112 -2.191 0.000) 3.806 2.236 ( 3.112 -2.191 0.000) 3.806 2.290 ( -1.989 -3.365 0.000) 3.909 2.290 ( 1.989 -3.365 0.000) 3.909 2.334 ( -1.066 -3.987 0.000) 4.127 2.334 ( 1.066 -3.987 0.000) 4.127 2.386 ( -2.510 -0.143 0.000) 2.514 2.386 ( 2.510 -0.143 0.000) 2.514 2.496 ( -1.211 -5.561 0.000) 5.692 2.496 ( 1.211 -5.561 0.000) 5.692 2.539 ( -2.177 -0.509 0.000) 2.236 2.539 ( 2.177 -0.509 0.000) 2.236 2.599 ( -0.831 0.214 0.000) 0.858 2.599 ( 0.831 0.214 0.000) 0.858 2.671 ( -1.964 0.008 0.000) 1.964 2.671 ( 1.964 0.008 0.000) 1.964 2.677 ( -8.057 -0.042 0.000) 8.057 2.677 ( 8.057 -0.042 0.000) 8.057 2.745 ( -2.931 -1.141 0.000) 3.145 2.745 ( 2.931 -1.141 0.000) 3.145 2.754 ( -2.528 0.927 0.000) 2.693 2.754 ( 2.528 0.927 0.000) 2.693 2.802 ( -7.107 -0.892 0.000) 7.163 2.802 ( 7.107 -0.892 0.000) 7.163 2.854 ( -0.278 5.254 0.000) 5.261 2.854 ( 0.278 5.254 0.000) 5.261 2.975 ( -1.871 -2.263 0.000) 2.937 2.975 ( 1.871 -2.263 0.000) 2.937 3.025 ( -2.297 3.015 0.000) 3.791 3.025 ( 2.297 3.015 0.000) 3.791 3.127 ( -0.336 -2.075 0.000) 2.102 3.127 ( 0.336 -2.075 0.000) 2.102 3.194 ( -0.615 1.892 0.000) 1.990 3.194 ( 0.615 1.892 0.000) 1.990 3.214 ( -0.606 3.759 0.000) 3.808 3.214 ( 0.606 3.759 0.000) 3.808 3.260 ( -0.561 -0.760 0.000) 0.945 3.260 ( 0.561 -0.760 0.000) 0.945 3.283 ( -3.001 2.053 0.000) 3.636 3.283 ( 3.001 2.053 0.000) 3.636 3.366 ( -1.327 -5.180 0.000) 5.347 3.366 ( 1.327 -5.180 0.000) 5.347 3.479 ( -1.787 0.254 0.000) 1.805 3.479 ( 1.787 0.254 0.000) 1.805 3.601 ( -1.942 -7.351 0.000) 7.604 3.601 ( 1.942 -7.351 0.000) 7.604 3.643 ( -1.898 -3.747 0.000) 4.200 3.643 ( 1.898 -3.747 0.000) 4.200 3.711 ( -2.325 1.878 0.000) 2.989 3.711 ( 2.325 1.878 0.000) 2.989 3.756 ( -4.601 2.596 0.000) 5.283 3.756 ( 4.601 2.596 0.000) 5.283 3.794 ( -3.082 3.649 0.000) 4.776 3.794 ( 3.082 3.649 0.000) 4.776 3.864 ( -1.124 1.379 0.000) 1.779 3.864 ( 1.124 1.379 0.000) 1.779 3.890 ( -1.198 0.634 0.000) 1.355 3.890 ( 1.198 0.634 0.000) 1.355 3.944 ( -0.629 1.913 0.000) 2.013 3.944 ( 0.629 1.913 0.000) 2.013 4.002 ( -4.285 -3.202 0.000) 5.349 4.002 ( 4.285 -3.202 0.000) 5.349 4.214 ( -1.843 -0.883 0.000) 2.044 4.214 ( 1.843 -0.883 0.000) 2.044 4.234 ( -2.513 3.083 0.000) 3.977 4.234 ( 2.513 3.083 0.000) 3.977 4.262 ( -3.445 1.775 0.000) 3.876 4.262 ( 3.445 1.775 0.000) 3.876 4.319 ( -0.873 -1.568 0.000) 1.795 4.319 ( 0.873 -1.568 0.000) 1.795 4.422 ( -3.237 0.489 0.000) 3.274 4.422 ( 3.237 0.489 0.000) 3.274 4.448 ( -0.990 2.309 0.000) 2.512 4.448 ( 0.990 2.309 0.000) 2.512 4.552 ( -6.234 1.290 0.000) 6.366 4.552 ( 6.234 1.290 0.000) 6.366 4.671 ( -1.505 -1.317 0.000) 2.000 4.671 ( 1.505 -1.317 0.000) 2.000 4.709 ( -0.951 -5.681 0.000) 5.760 4.709 ( 0.951 -5.681 0.000) 5.760 4.837 ( -0.658 -4.202 0.000) 4.253 4.837 ( 0.658 -4.202 0.000) 4.253 4.865 ( -1.166 -5.655 0.000) 5.774 4.865 ( 1.166 -5.655 0.000) 5.774 4.946 ( -1.203 -3.170 0.000) 3.391 4.946 ( 1.203 -3.170 0.000) 3.391 5.034 ( -7.014 -0.837 0.000) 7.064 5.034 ( 7.014 -0.837 0.000) 7.064 5.062 ( -1.028 0.319 0.000) 1.076 5.062 ( 1.028 0.319 0.000) 1.076 5.143 ( -1.555 -2.273 0.000) 2.754 5.143 ( 1.555 -2.273 0.000) 2.754 5.281 ( -2.462 5.077 0.000) 5.642 5.281 ( 2.462 5.077 0.000) 5.642 5.290 ( -1.418 3.583 0.000) 3.853 5.290 ( 1.418 3.583 0.000) 3.853 5.406 ( -1.084 3.727 0.000) 3.882 5.406 ( 1.084 3.727 0.000) 3.882 5.448 ( -4.525 2.764 0.000) 5.303 5.448 ( 4.525 2.764 0.000) 5.303 5.473 ( -0.116 -0.098 0.000) 0.152 5.473 ( 0.116 -0.098 0.000) 0.152 5.593 ( -1.086 0.690 0.000) 1.287 5.593 ( 1.086 0.690 0.000) 1.287 5.643 ( -1.008 -0.447 0.000) 1.103 5.643 ( 1.008 -0.447 0.000) 1.103 5.650 ( -1.086 0.526 0.000) 1.207 5.650 ( 1.086 0.526 0.000) 1.207 6.010 ( -0.144 3.013 0.000) 3.017 6.010 ( 0.144 3.013 0.000) 3.017 6.136 ( -0.443 -0.799 0.000) 0.914 6.136 ( 0.443 -0.799 0.000) 0.914 6.175 ( -0.141 -2.743 0.000) 2.746 6.175 ( 0.141 -2.743 0.000) 2.746 6.242 ( -1.847 -3.227 0.000) 3.718 6.242 ( 1.847 -3.227 0.000) 3.718 6.793 ( -4.799 1.836 0.000) 5.139 6.793 ( 4.799 1.836 0.000) 5.139 6.841 ( -0.880 1.528 0.000) 1.764 6.841 ( 0.880 1.528 0.000) 1.764 6.992 ( -3.008 -0.452 0.000) 3.041 6.992 ( 3.008 -0.452 0.000) 3.041 7.088 ( -1.004 -2.431 0.000) 2.630 7.088 ( 1.004 -2.431 0.000) 2.630 7.919 ( -0.403 3.367 0.000) 3.391 7.919 ( 0.403 3.367 0.000) 3.391 8.112 ( -3.398 -3.574 0.000) 4.932 8.112 ( 3.398 -3.574 0.000) 4.932 8.211 ( -0.465 0.989 0.000) 1.093 8.211 ( 0.465 0.989 0.000) 1.093 8.252 ( -0.336 0.963 0.000) 1.020 8.252 ( 0.336 0.963 0.000) 1.020 8.509 ( -0.482 5.839 0.000) 5.859 8.509 ( 0.482 5.839 0.000) 5.859 8.585 ( -0.273 6.451 0.000) 6.457 8.585 ( 0.273 6.451 0.000) 6.457 8.870 ( -3.244 -4.382 0.000) 5.452 8.870 ( 3.244 -4.382 0.000) 5.452 9.085 ( -1.077 -7.462 0.000) 7.539 9.085 ( 1.077 -7.462 0.000) 7.539 9.308 ( -2.661 3.513 0.000) 4.407 9.308 ( 2.661 3.513 0.000) 4.407 9.379 ( -1.496 1.489 0.000) 2.111 9.379 ( 1.496 1.489 0.000) 2.111 9.792 ( -2.013 -0.543 0.000) 2.085 9.792 ( 2.013 -0.543 0.000) 2.085 9.813 ( -0.049 -1.074 0.000) 1.075 9.813 ( 0.049 -1.074 0.000) 1.075 13.701 ( -1.482 -0.127 0.000) 1.488 13.701 ( 1.482 -0.127 0.000) 1.488 13.734 ( -2.213 -0.202 0.000) 2.222 13.734 ( 2.213 -0.202 0.000) 2.222 13.821 ( -0.598 -1.243 0.000) 1.379 13.821 ( 0.598 -1.243 0.000) 1.379 13.907 ( -5.062 -2.088 0.000) 5.476 13.907 ( 5.062 -2.088 0.000) 5.476 14.164 ( -0.610 3.769 0.000) 3.818 14.164 ( 0.610 3.769 0.000) 3.818 14.251 ( -3.072 2.582 0.000) 4.013 14.251 ( 3.072 2.582 0.000) 4.013 14.812 ( -1.088 0.505 0.000) 1.199 14.812 ( 1.088 0.505 0.000) 1.199 14.968 ( -10.147 -4.045 0.000) 10.924 14.968 ( 10.147 -4.045 0.000) 10.924 15.468 ( -3.308 2.362 0.000) 4.065 15.468 ( 3.308 2.362 0.000) 4.065 15.483 ( -6.124 2.022 0.000) 6.449 15.483 ( 6.124 2.022 0.000) 6.449 15.586 ( -5.704 -2.322 0.000) 6.159 15.586 ( 5.704 -2.322 0.000) 6.159 15.630 ( -1.853 -2.726 0.000) 3.296 15.630 ( 1.853 -2.726 0.000) 3.296 ======================= Grid point 18 (11/30) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 0.000 -15.522 0.000) 15.522 0.812 ( 0.000 15.522 0.000) 15.522 0.961 ( 0.000 -21.053 0.000) 21.053 0.961 ( 0.000 21.053 0.000) 21.053 1.257 ( 0.000 -4.601 0.000) 4.601 1.257 ( 0.000 4.601 0.000) 4.601 1.321 ( 0.000 -12.972 0.000) 12.972 1.321 ( 0.000 12.972 0.000) 12.972 1.410 ( 0.000 -9.989 0.000) 9.989 1.410 ( 0.000 9.989 0.000) 9.989 1.485 ( 0.000 -11.403 0.000) 11.403 1.485 ( 0.000 11.403 0.000) 11.403 1.588 ( 0.000 -2.149 0.000) 2.149 1.588 ( 0.000 2.149 0.000) 2.149 1.911 ( 0.000 -12.575 0.000) 12.575 1.911 ( 0.000 12.575 0.000) 12.575 2.022 ( 0.000 -4.978 0.000) 4.978 2.022 ( 0.000 4.978 0.000) 4.978 2.029 ( 0.000 -9.321 0.000) 9.321 2.029 ( 0.000 9.321 0.000) 9.321 2.306 ( 0.000 -3.418 0.000) 3.418 2.306 ( 0.000 3.418 0.000) 3.418 2.307 ( 0.000 -6.938 0.000) 6.938 2.307 ( 0.000 6.938 0.000) 6.938 2.333 ( 0.000 -1.675 0.000) 1.675 2.333 ( 0.000 1.675 0.000) 1.675 2.402 ( 0.000 -2.791 0.000) 2.791 2.402 ( 0.000 2.791 0.000) 2.791 2.502 ( 0.000 -0.049 0.000) 0.049 2.502 ( 0.000 0.049 0.000) 0.049 2.548 ( 0.000 -9.146 0.000) 9.146 2.548 ( 0.000 9.146 0.000) 9.146 2.712 ( 0.000 -4.850 0.000) 4.850 2.712 ( 0.000 4.850 0.000) 4.850 2.712 ( 0.000 -4.377 0.000) 4.377 2.712 ( 0.000 4.377 0.000) 4.377 2.739 ( 0.000 -2.839 0.000) 2.839 2.739 ( 0.000 2.839 0.000) 2.839 2.826 ( 0.000 -0.359 0.000) 0.359 2.826 ( 0.000 0.359 0.000) 0.359 2.902 ( 0.000 -4.052 0.000) 4.052 2.902 ( 0.000 4.052 0.000) 4.052 2.926 ( 0.000 -2.532 0.000) 2.532 2.926 ( 0.000 2.532 0.000) 2.532 2.957 ( 0.000 -3.671 0.000) 3.671 2.957 ( 0.000 3.671 0.000) 3.671 3.041 ( 0.000 -5.866 0.000) 5.866 3.041 ( 0.000 5.866 0.000) 5.866 3.090 ( 0.000 -0.293 0.000) 0.293 3.090 ( 0.000 0.293 0.000) 0.293 3.152 ( 0.000 -3.548 0.000) 3.548 3.152 ( 0.000 3.548 0.000) 3.548 3.247 ( 0.000 -3.862 0.000) 3.862 3.247 ( 0.000 3.862 0.000) 3.862 3.274 ( 0.000 -2.924 0.000) 2.924 3.274 ( 0.000 2.924 0.000) 2.924 3.284 ( 0.000 -0.293 0.000) 0.293 3.284 ( 0.000 0.293 0.000) 0.293 3.384 ( 0.000 -2.303 0.000) 2.303 3.384 ( 0.000 2.303 0.000) 2.303 3.387 ( 0.000 -4.582 0.000) 4.582 3.387 ( 0.000 4.582 0.000) 4.582 3.463 ( 0.000 -1.046 0.000) 1.046 3.463 ( 0.000 1.046 0.000) 1.046 3.561 ( 0.000 -8.702 0.000) 8.702 3.561 ( 0.000 8.702 0.000) 8.702 3.579 ( 0.000 -3.496 0.000) 3.496 3.579 ( 0.000 3.496 0.000) 3.496 3.728 ( 0.000 -5.356 0.000) 5.356 3.728 ( 0.000 5.356 0.000) 5.356 3.820 ( 0.000 -4.161 0.000) 4.161 3.820 ( 0.000 4.161 0.000) 4.161 3.869 ( 0.000 -4.816 0.000) 4.816 3.869 ( 0.000 4.816 0.000) 4.816 3.947 ( 0.000 -1.878 0.000) 1.878 3.947 ( 0.000 1.878 0.000) 1.878 3.963 ( 0.000 -7.940 0.000) 7.940 3.963 ( 0.000 7.940 0.000) 7.940 4.019 ( 0.000 -11.578 0.000) 11.578 4.019 ( 0.000 11.578 0.000) 11.578 4.114 ( 0.000 -2.061 0.000) 2.061 4.114 ( 0.000 2.061 0.000) 2.061 4.142 ( 0.000 -8.045 0.000) 8.045 4.142 ( 0.000 8.045 0.000) 8.045 4.209 ( 0.000 -4.670 0.000) 4.670 4.209 ( 0.000 4.670 0.000) 4.670 4.276 ( 0.000 -0.814 0.000) 0.814 4.276 ( 0.000 0.814 0.000) 0.814 4.366 ( 0.000 -0.627 0.000) 0.627 4.366 ( 0.000 0.627 0.000) 0.627 4.391 ( 0.000 -5.254 0.000) 5.254 4.391 ( 0.000 5.254 0.000) 5.254 4.454 ( 0.000 -0.229 0.000) 0.229 4.454 ( 0.000 0.229 0.000) 0.229 4.499 ( 0.000 -0.494 0.000) 0.494 4.499 ( 0.000 0.494 0.000) 0.494 4.619 ( 0.000 -3.728 0.000) 3.728 4.619 ( 0.000 3.728 0.000) 3.728 4.685 ( 0.000 -1.249 0.000) 1.249 4.685 ( 0.000 1.249 0.000) 1.249 4.697 ( 0.000 -0.503 0.000) 0.503 4.697 ( 0.000 0.503 0.000) 0.503 4.758 ( 0.000 -4.045 0.000) 4.045 4.758 ( 0.000 4.045 0.000) 4.045 4.909 ( 0.000 -5.192 0.000) 5.192 4.909 ( 0.000 5.192 0.000) 5.192 5.030 ( 0.000 -2.837 0.000) 2.837 5.030 ( 0.000 2.837 0.000) 2.837 5.195 ( 0.000 -5.550 0.000) 5.550 5.195 ( 0.000 5.550 0.000) 5.550 5.217 ( 0.000 -0.589 0.000) 0.589 5.217 ( 0.000 0.589 0.000) 0.589 5.397 ( 0.000 -2.467 0.000) 2.467 5.397 ( 0.000 2.467 0.000) 2.467 5.401 ( 0.000 -1.313 0.000) 1.313 5.401 ( 0.000 1.313 0.000) 1.313 5.595 ( 0.000 -0.201 0.000) 0.201 5.595 ( 0.000 0.201 0.000) 0.201 5.617 ( 0.000 -3.535 0.000) 3.535 5.617 ( 0.000 3.535 0.000) 3.535 5.770 ( 0.000 -3.015 0.000) 3.015 5.770 ( 0.000 3.015 0.000) 3.015 5.817 ( 0.000 -6.392 0.000) 6.392 5.817 ( 0.000 6.392 0.000) 6.392 5.852 ( 0.000 -4.544 0.000) 4.544 5.852 ( 0.000 4.544 0.000) 4.544 5.881 ( 0.000 -5.225 0.000) 5.225 5.881 ( 0.000 5.225 0.000) 5.225 5.957 ( 0.000 -6.529 0.000) 6.529 5.957 ( 0.000 6.529 0.000) 6.529 5.979 ( 0.000 -2.354 0.000) 2.354 5.979 ( 0.000 2.354 0.000) 2.354 6.039 ( 0.000 -5.458 0.000) 5.458 6.039 ( 0.000 5.458 0.000) 5.458 6.142 ( 0.000 -6.086 0.000) 6.086 6.142 ( 0.000 6.086 0.000) 6.086 6.588 ( 0.000 -5.440 0.000) 5.440 6.588 ( 0.000 5.440 0.000) 5.440 6.611 ( 0.000 -0.752 0.000) 0.752 6.611 ( 0.000 0.752 0.000) 0.752 6.728 ( 0.000 -3.648 0.000) 3.648 6.728 ( 0.000 3.648 0.000) 3.648 6.877 ( 0.000 -0.350 0.000) 0.350 6.877 ( 0.000 0.350 0.000) 0.350 7.809 ( 0.000 -1.711 0.000) 1.711 7.809 ( 0.000 1.711 0.000) 1.711 8.077 ( 0.000 -3.815 0.000) 3.815 8.077 ( 0.000 3.815 0.000) 3.815 8.107 ( 0.000 -7.218 0.000) 7.218 8.107 ( 0.000 7.218 0.000) 7.218 8.157 ( 0.000 -3.489 0.000) 3.489 8.157 ( 0.000 3.489 0.000) 3.489 8.517 ( 0.000 -3.750 0.000) 3.750 8.517 ( 0.000 3.750 0.000) 3.750 8.564 ( 0.000 -1.397 0.000) 1.397 8.564 ( 0.000 1.397 0.000) 1.397 8.857 ( 0.000 -4.370 0.000) 4.370 8.857 ( 0.000 4.370 0.000) 4.370 9.028 ( 0.000 -9.128 0.000) 9.128 9.028 ( 0.000 9.128 0.000) 9.128 9.381 ( 0.000 -2.626 0.000) 2.626 9.381 ( 0.000 2.626 0.000) 2.626 9.862 ( 0.000 -5.834 0.000) 5.834 9.862 ( 0.000 5.834 0.000) 5.834 10.081 ( 0.000 -0.511 0.000) 0.511 10.081 ( 0.000 0.511 0.000) 0.511 10.187 ( 0.000 -8.217 0.000) 8.217 10.187 ( 0.000 8.217 0.000) 8.217 13.600 ( 0.000 -4.256 0.000) 4.256 13.600 ( 0.000 4.256 0.000) 4.256 13.622 ( 0.000 -2.541 0.000) 2.541 13.622 ( 0.000 2.541 0.000) 2.541 13.653 ( 0.000 -2.130 0.000) 2.130 13.653 ( 0.000 2.130 0.000) 2.130 13.815 ( 0.000 -2.899 0.000) 2.899 13.815 ( 0.000 2.899 0.000) 2.899 13.860 ( 0.000 -5.813 0.000) 5.813 13.860 ( 0.000 5.813 0.000) 5.813 13.916 ( 0.000 -5.190 0.000) 5.190 13.916 ( 0.000 5.190 0.000) 5.190 14.296 ( 0.000 -11.280 0.000) 11.280 14.296 ( 0.000 11.280 0.000) 11.280 15.076 ( 0.000 -12.050 0.000) 12.050 15.076 ( 0.000 12.050 0.000) 12.050 15.300 ( 0.000 -2.320 0.000) 2.320 15.300 ( 0.000 2.320 0.000) 2.320 15.679 ( 0.000 -8.860 0.000) 8.860 15.679 ( 0.000 8.860 0.000) 8.860 15.994 ( 0.000 -0.291 0.000) 0.291 15.994 ( 0.000 0.291 0.000) 0.291 16.086 ( 0.000 -1.819 0.000) 1.819 16.086 ( 0.000 1.819 0.000) 1.819 ======================= Grid point 20 (12/30) ======================= q-point: ( 0.12 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 9.806 -13.957 0.000) 17.057 0.913 ( 9.806 13.957 0.000) 17.057 1.017 ( 6.044 -17.590 0.000) 18.599 1.017 ( 6.044 17.590 0.000) 18.599 1.253 ( 1.709 -8.501 0.000) 8.671 1.253 ( 1.709 8.501 0.000) 8.671 1.422 ( 7.919 -10.653 0.000) 13.274 1.422 ( 7.919 10.653 0.000) 13.274 1.564 ( 7.113 -8.574 0.000) 11.140 1.564 ( 7.113 8.574 0.000) 11.140 1.565 ( 12.660 -9.131 0.000) 15.609 1.565 ( 12.660 9.131 0.000) 15.609 1.665 ( 8.759 -9.642 0.000) 13.027 1.665 ( 8.759 9.642 0.000) 13.027 1.910 ( -0.145 -9.785 0.000) 9.786 1.910 ( -0.145 9.785 0.000) 9.786 2.045 ( 2.152 -10.079 0.000) 10.306 2.045 ( 2.152 10.079 0.000) 10.306 2.060 ( 3.649 -4.780 0.000) 6.014 2.060 ( 3.649 4.780 0.000) 6.014 2.302 ( 0.187 -2.220 0.000) 2.228 2.302 ( 0.187 2.220 0.000) 2.228 2.315 ( 0.757 -7.137 0.000) 7.177 2.315 ( 0.757 7.137 0.000) 7.177 2.350 ( 0.844 -0.298 0.000) 0.895 2.350 ( 0.844 0.298 0.000) 0.895 2.407 ( 0.307 -2.757 0.000) 2.774 2.407 ( 0.307 2.757 0.000) 2.774 2.490 ( -1.163 -0.906 0.000) 1.474 2.490 ( -1.163 0.906 0.000) 1.474 2.584 ( 1.828 -7.268 0.000) 7.494 2.584 ( 1.828 7.268 0.000) 7.494 2.641 ( -5.595 -5.030 0.000) 7.524 2.641 ( -5.595 5.030 0.000) 7.524 2.667 ( -2.194 -4.892 0.000) 5.361 2.667 ( -2.194 4.892 0.000) 5.361 2.706 ( -2.890 -3.379 0.000) 4.447 2.706 ( -2.890 3.379 0.000) 4.447 2.864 ( -1.137 -1.680 0.000) 2.029 2.864 ( -1.137 1.680 0.000) 2.029 2.881 ( -3.182 -3.912 0.000) 5.043 2.881 ( -3.182 3.912 0.000) 5.043 2.934 ( 3.772 -5.195 0.000) 6.420 2.934 ( 3.772 5.195 0.000) 6.420 2.959 ( -1.503 -4.545 0.000) 4.787 2.959 ( -1.503 4.545 0.000) 4.787 3.038 ( 1.377 -7.652 0.000) 7.775 3.038 ( 1.377 7.652 0.000) 7.775 3.084 ( -0.398 -2.315 0.000) 2.349 3.084 ( -0.398 2.315 0.000) 2.349 3.142 ( -1.100 -3.621 0.000) 3.784 3.142 ( -1.100 3.621 0.000) 3.784 3.200 ( -4.087 -4.955 0.000) 6.423 3.200 ( -4.087 4.955 0.000) 6.423 3.236 ( -2.577 -3.274 0.000) 4.166 3.236 ( -2.577 3.274 0.000) 4.166 3.271 ( 0.487 -2.230 0.000) 2.282 3.271 ( 0.487 2.230 0.000) 2.282 3.371 ( -2.345 -0.803 0.000) 2.479 3.371 ( -2.345 0.803 0.000) 2.479 3.383 ( -1.356 -1.879 0.000) 2.317 3.383 ( -1.356 1.879 0.000) 2.317 3.459 ( -1.155 -2.354 0.000) 2.623 3.459 ( -1.155 2.354 0.000) 2.623 3.559 ( -1.623 -3.185 0.000) 3.574 3.559 ( -1.623 3.185 0.000) 3.574 3.593 ( 3.013 -7.179 0.000) 7.785 3.593 ( 3.013 7.179 0.000) 7.785 3.735 ( -2.369 -2.791 0.000) 3.661 3.735 ( -2.369 2.791 0.000) 3.661 3.813 ( -1.589 -2.761 0.000) 3.186 3.813 ( -1.589 2.761 0.000) 3.186 3.837 ( 2.461 -4.334 0.000) 4.984 3.837 ( 2.461 4.334 0.000) 4.984 3.913 ( -3.238 -9.391 0.000) 9.933 3.913 ( -3.238 9.391 0.000) 9.933 3.984 ( 0.301 -4.882 0.000) 4.892 3.984 ( 0.301 4.882 0.000) 4.892 4.017 ( 0.622 -1.765 0.000) 1.871 4.017 ( 0.622 1.765 0.000) 1.871 4.102 ( -3.561 -2.524 0.000) 4.365 4.102 ( -3.561 2.524 0.000) 4.365 4.144 ( 1.591 -7.347 0.000) 7.518 4.144 ( 1.591 7.347 0.000) 7.518 4.202 ( -1.483 -4.151 0.000) 4.408 4.202 ( -1.483 4.151 0.000) 4.408 4.273 ( 0.059 -3.477 0.000) 3.477 4.273 ( 0.059 3.477 0.000) 3.477 4.328 ( -2.557 -5.663 0.000) 6.213 4.328 ( -2.557 5.663 0.000) 6.213 4.362 ( -1.603 -6.240 0.000) 6.443 4.362 ( -1.603 6.240 0.000) 6.443 4.481 ( 2.074 -1.307 0.000) 2.451 4.481 ( 2.074 1.307 0.000) 2.451 4.538 ( 2.919 -1.222 0.000) 3.164 4.538 ( 2.919 1.222 0.000) 3.164 4.627 ( 1.385 -1.768 0.000) 2.246 4.627 ( 1.385 1.768 0.000) 2.246 4.686 ( -0.193 -5.890 0.000) 5.893 4.686 ( -0.193 5.890 0.000) 5.893 4.708 ( 1.474 -5.651 0.000) 5.840 4.708 ( 1.474 5.651 0.000) 5.840 4.784 ( 1.921 -4.221 0.000) 4.638 4.784 ( 1.921 4.221 0.000) 4.638 4.925 ( 1.847 -4.120 0.000) 4.515 4.925 ( 1.847 4.120 0.000) 4.515 5.035 ( -0.011 -1.912 0.000) 1.912 5.035 ( -0.011 1.912 0.000) 1.912 5.177 ( -4.165 -2.694 0.000) 4.960 5.177 ( -4.165 2.694 0.000) 4.960 5.194 ( -0.527 -4.907 0.000) 4.936 5.194 ( -0.527 4.907 0.000) 4.936 5.387 ( -0.903 -2.364 0.000) 2.530 5.387 ( -0.903 2.364 0.000) 2.530 5.398 ( 0.292 -1.357 0.000) 1.388 5.398 ( 0.292 1.357 0.000) 1.388 5.565 ( -4.309 -3.010 0.000) 5.256 5.565 ( -4.309 3.010 0.000) 5.256 5.593 ( -0.411 -0.509 0.000) 0.654 5.593 ( -0.411 0.509 0.000) 0.654 5.713 ( -5.605 -2.417 0.000) 6.104 5.713 ( -5.605 2.417 0.000) 6.104 5.765 ( -5.554 -5.658 0.000) 7.929 5.765 ( -5.554 5.658 0.000) 7.929 5.832 ( -4.570 -3.384 0.000) 5.687 5.832 ( -4.570 3.384 0.000) 5.687 5.845 ( -1.432 -4.585 0.000) 4.803 5.845 ( -1.432 4.585 0.000) 4.803 5.977 ( 2.524 -4.031 0.000) 4.755 5.977 ( 2.524 4.031 0.000) 4.755 5.978 ( 0.850 -1.961 0.000) 2.137 5.978 ( 0.850 1.961 0.000) 2.137 6.069 ( 2.145 -4.604 0.000) 5.079 6.069 ( 2.145 4.604 0.000) 5.079 6.157 ( 1.205 -4.624 0.000) 4.778 6.157 ( 1.205 4.624 0.000) 4.778 6.607 ( 2.186 -3.571 0.000) 4.187 6.607 ( 2.186 3.571 0.000) 4.187 6.687 ( 6.659 -4.716 0.000) 8.160 6.687 ( 6.659 4.716 0.000) 8.160 6.754 ( 2.703 -1.919 0.000) 3.315 6.754 ( 2.703 1.919 0.000) 3.315 6.902 ( 2.432 -2.242 0.000) 3.308 6.902 ( 2.432 2.242 0.000) 3.308 7.841 ( 2.987 -1.715 0.000) 3.444 7.841 ( 2.987 1.715 0.000) 3.444 8.047 ( -0.563 -5.073 0.000) 5.104 8.047 ( -0.563 5.073 0.000) 5.104 8.161 ( 5.003 -7.148 0.000) 8.724 8.161 ( 5.003 7.148 0.000) 8.724 8.246 ( 4.559 -5.272 0.000) 6.970 8.246 ( 4.559 5.272 0.000) 6.970 8.491 ( -0.542 -4.944 0.000) 4.973 8.491 ( -0.542 4.944 0.000) 4.973 8.535 ( -2.547 -2.071 0.000) 3.283 8.535 ( -2.547 2.071 0.000) 3.283 8.866 ( 0.495 -5.603 0.000) 5.625 8.866 ( 0.495 5.603 0.000) 5.625 9.021 ( -0.889 -9.550 0.000) 9.592 9.021 ( -0.889 9.550 0.000) 9.592 9.368 ( -1.104 -2.390 0.000) 2.633 9.368 ( -1.104 2.390 0.000) 2.633 9.786 ( -7.514 -4.989 0.000) 9.020 9.786 ( -7.514 4.989 0.000) 9.020 10.035 ( -4.474 -0.319 0.000) 4.486 10.035 ( -4.474 0.319 0.000) 4.486 10.129 ( -5.403 -5.416 0.000) 7.650 10.129 ( -5.403 5.416 0.000) 7.650 13.620 ( 0.516 -1.782 0.000) 1.855 13.620 ( 0.516 1.782 0.000) 1.855 13.649 ( 2.201 -1.571 0.000) 2.704 13.649 ( 2.201 1.571 0.000) 2.704 13.663 ( 3.932 -3.668 0.000) 5.377 13.663 ( 3.932 3.668 0.000) 5.377 13.860 ( 1.610 -2.055 0.000) 2.611 13.860 ( 1.610 2.055 0.000) 2.611 13.942 ( 6.422 -6.838 0.000) 9.381 13.942 ( 6.422 6.838 0.000) 9.381 13.961 ( 6.125 -5.883 0.000) 8.493 13.961 ( 6.125 5.883 0.000) 8.493 14.358 ( 6.537 -8.222 0.000) 10.504 14.358 ( 6.537 8.222 0.000) 10.504 15.027 ( -4.282 -13.034 0.000) 13.720 15.027 ( -4.282 13.034 0.000) 13.720 15.316 ( 1.688 -2.388 0.000) 2.924 15.316 ( 1.688 2.388 0.000) 2.924 15.661 ( -1.890 -8.218 0.000) 8.433 15.661 ( -1.890 8.218 0.000) 8.433 15.928 ( -6.271 -2.052 0.000) 6.598 15.928 ( -6.271 2.052 0.000) 6.598 16.019 ( -6.574 -1.602 0.000) 6.766 16.019 ( -6.574 1.602 0.000) 6.766 ======================= Grid point 22 (13/30) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 14.466 -10.931 0.000) 18.131 1.154 ( 14.466 10.931 0.000) 18.131 1.187 ( 11.137 -12.684 0.000) 16.879 1.187 ( 11.137 12.684 0.000) 16.879 1.337 ( 6.757 -7.381 0.000) 10.007 1.337 ( 6.757 7.381 0.000) 10.007 1.581 ( 8.410 -8.976 0.000) 12.301 1.581 ( 8.410 8.976 0.000) 12.301 1.677 ( 5.049 -7.080 0.000) 8.697 1.677 ( 5.049 7.080 0.000) 8.697 1.797 ( 8.313 -4.356 0.000) 9.385 1.797 ( 8.313 4.356 0.000) 9.385 1.897 ( 10.915 -6.660 0.000) 12.786 1.897 ( 10.915 6.660 0.000) 12.786 1.915 ( 2.177 -6.346 0.000) 6.708 1.915 ( 2.177 6.346 0.000) 6.708 2.127 ( 6.784 -9.547 0.000) 11.712 2.127 ( 6.784 9.547 0.000) 11.712 2.138 ( 3.792 -3.175 0.000) 4.946 2.138 ( 3.792 3.175 0.000) 4.946 2.294 ( -3.003 -2.186 0.000) 3.714 2.294 ( -3.003 2.186 0.000) 3.714 2.324 ( -0.904 -5.875 0.000) 5.945 2.324 ( -0.904 5.875 0.000) 5.945 2.359 ( 0.730 -3.753 0.000) 3.823 2.359 ( 0.730 3.753 0.000) 3.823 2.397 ( -1.526 -2.094 0.000) 2.591 2.397 ( -1.526 2.094 0.000) 2.591 2.445 ( -3.831 -3.528 0.000) 5.208 2.445 ( -3.831 3.528 0.000) 5.208 2.536 ( -3.984 -1.619 0.000) 4.301 2.536 ( -3.984 1.619 0.000) 4.301 2.551 ( -2.339 -0.887 0.000) 2.502 2.551 ( -2.339 0.887 0.000) 2.502 2.649 ( -1.974 -4.379 0.000) 4.803 2.649 ( -1.974 4.379 0.000) 4.803 2.703 ( 1.845 -4.910 0.000) 5.245 2.703 ( 1.845 4.910 0.000) 5.245 2.807 ( -2.976 -4.515 0.000) 5.407 2.807 ( -2.976 4.515 0.000) 5.407 2.812 ( -1.672 -7.084 0.000) 7.278 2.812 ( -1.672 7.084 0.000) 7.278 2.892 ( -4.191 -4.690 0.000) 6.290 2.892 ( -4.191 4.690 0.000) 6.290 3.006 ( -2.305 -4.443 0.000) 5.005 3.006 ( -2.305 4.443 0.000) 5.005 3.045 ( 1.242 -4.313 0.000) 4.488 3.045 ( 1.242 4.313 0.000) 4.488 3.082 ( -1.376 -6.122 0.000) 6.274 3.082 ( -1.376 6.122 0.000) 6.274 3.104 ( -0.078 -1.973 0.000) 1.975 3.104 ( -0.078 1.973 0.000) 1.975 3.190 ( 1.944 -1.120 0.000) 2.243 3.190 ( 1.944 1.120 0.000) 2.243 3.218 ( 0.321 -3.371 0.000) 3.386 3.218 ( 0.321 3.371 0.000) 3.386 3.280 ( 0.876 -3.704 0.000) 3.807 3.280 ( 0.876 3.704 0.000) 3.807 3.289 ( -5.499 -2.561 0.000) 6.066 3.289 ( -5.499 2.561 0.000) 6.066 3.335 ( -2.533 -2.087 0.000) 3.282 3.335 ( -2.533 2.087 0.000) 3.282 3.440 ( -0.529 -0.943 0.000) 1.081 3.440 ( -0.529 0.943 0.000) 1.081 3.493 ( -3.188 -0.584 0.000) 3.241 3.493 ( -3.188 0.584 0.000) 3.241 3.635 ( -0.183 -5.305 0.000) 5.308 3.635 ( -0.183 5.305 0.000) 5.308 3.729 ( 1.237 -4.589 0.000) 4.752 3.729 ( 1.237 4.589 0.000) 4.752 3.790 ( 0.731 -6.161 0.000) 6.204 3.790 ( 0.731 6.161 0.000) 6.204 3.859 ( -1.669 -2.939 0.000) 3.380 3.859 ( -1.669 2.939 0.000) 3.380 3.876 ( -1.093 -3.515 0.000) 3.681 3.876 ( -1.093 3.515 0.000) 3.681 3.981 ( -0.590 -8.224 0.000) 8.245 3.981 ( -0.590 8.224 0.000) 8.245 4.011 ( -0.887 -3.371 0.000) 3.486 4.011 ( -0.887 3.371 0.000) 3.486 4.033 ( -1.235 -8.173 0.000) 8.266 4.033 ( -1.235 8.173 0.000) 8.266 4.116 ( -4.056 -2.537 0.000) 4.784 4.116 ( -4.056 2.537 0.000) 4.784 4.182 ( -1.147 -5.090 0.000) 5.218 4.182 ( -1.147 5.090 0.000) 5.218 4.266 ( -0.755 -4.343 0.000) 4.408 4.266 ( -0.755 4.343 0.000) 4.408 4.331 ( 2.863 -2.390 0.000) 3.729 4.331 ( 2.863 2.390 0.000) 3.729 4.377 ( 3.333 -6.781 0.000) 7.556 4.377 ( 3.333 6.781 0.000) 7.556 4.516 ( 1.380 -2.540 0.000) 2.891 4.516 ( 1.380 2.540 0.000) 2.891 4.574 ( 0.424 -1.902 0.000) 1.949 4.574 ( 0.424 1.902 0.000) 1.949 4.662 ( 1.424 -1.992 0.000) 2.449 4.662 ( 1.424 1.992 0.000) 2.449 4.673 ( -0.775 -6.049 0.000) 6.099 4.673 ( -0.775 6.049 0.000) 6.099 4.762 ( 3.824 -4.709 0.000) 6.066 4.762 ( 3.824 4.709 0.000) 6.066 4.807 ( -0.152 -6.531 0.000) 6.533 4.807 ( -0.152 6.531 0.000) 6.533 4.959 ( -0.153 -0.376 0.000) 0.406 4.959 ( -0.153 0.376 0.000) 0.406 5.003 ( -2.946 -5.309 0.000) 6.072 5.003 ( -2.946 5.309 0.000) 6.072 5.075 ( -4.621 -3.915 0.000) 6.056 5.075 ( -4.621 3.915 0.000) 6.056 5.177 ( -0.883 -5.176 0.000) 5.250 5.177 ( -0.883 5.176 0.000) 5.250 5.381 ( -0.021 -3.876 0.000) 3.876 5.381 ( -0.021 3.876 0.000) 3.876 5.411 ( 0.653 -1.676 0.000) 1.799 5.411 ( 0.653 1.676 0.000) 1.799 5.490 ( -2.797 -2.898 0.000) 4.028 5.490 ( -2.797 2.898 0.000) 4.028 5.553 ( -5.431 -2.023 0.000) 5.795 5.553 ( -5.431 2.023 0.000) 5.795 5.612 ( -1.979 -1.086 0.000) 2.258 5.612 ( -1.979 1.086 0.000) 2.258 5.630 ( -7.409 -4.748 0.000) 8.800 5.630 ( -7.409 4.748 0.000) 8.800 5.729 ( -5.669 -2.447 0.000) 6.175 5.729 ( -5.669 2.447 0.000) 6.175 5.790 ( -3.851 -3.262 0.000) 5.047 5.790 ( -3.851 3.262 0.000) 5.047 6.015 ( 2.544 -2.238 0.000) 3.388 6.015 ( 2.544 2.238 0.000) 3.388 6.041 ( 3.499 -2.352 0.000) 4.216 6.041 ( 3.499 2.352 0.000) 4.216 6.103 ( 1.432 -3.307 0.000) 3.604 6.103 ( 1.432 3.307 0.000) 3.604 6.176 ( 0.632 -3.407 0.000) 3.465 6.176 ( 0.632 3.407 0.000) 3.465 6.673 ( 4.520 -1.034 0.000) 4.637 6.673 ( 4.520 1.034 0.000) 4.637 6.810 ( 4.896 -4.999 0.000) 6.997 6.810 ( 4.896 4.999 0.000) 6.997 6.831 ( 5.095 -1.536 0.000) 5.321 6.831 ( 5.095 1.536 0.000) 5.321 6.964 ( 3.890 -2.781 0.000) 4.781 6.964 ( 3.890 2.781 0.000) 4.781 7.908 ( 3.601 -2.134 0.000) 4.186 7.908 ( 3.601 2.134 0.000) 4.186 8.053 ( 0.416 -5.519 0.000) 5.534 8.053 ( 0.416 5.519 0.000) 5.534 8.257 ( 3.558 -5.543 0.000) 6.586 8.257 ( 3.558 5.543 0.000) 6.586 8.258 ( -1.736 -2.233 0.000) 2.828 8.258 ( -1.736 2.233 0.000) 2.828 8.500 ( 0.147 -2.644 0.000) 2.648 8.500 ( 0.147 2.644 0.000) 2.648 8.557 ( 5.728 -5.997 0.000) 8.293 8.557 ( 5.728 5.997 0.000) 8.293 8.869 ( -0.010 -3.144 0.000) 3.144 8.869 ( -0.010 3.144 0.000) 3.144 8.990 ( -2.382 -9.468 0.000) 9.763 8.990 ( -2.382 9.468 0.000) 9.763 9.351 ( -0.439 -2.437 0.000) 2.476 9.351 ( -0.439 2.437 0.000) 2.476 9.607 ( -9.888 -1.918 0.000) 10.073 9.607 ( -9.888 1.918 0.000) 10.073 9.927 ( -6.222 -1.418 0.000) 6.382 9.927 ( -6.222 1.418 0.000) 6.382 10.003 ( -7.289 -2.513 0.000) 7.710 10.003 ( -7.289 2.513 0.000) 7.710 13.631 ( 1.239 -0.505 0.000) 1.338 13.631 ( 1.239 0.505 0.000) 1.338 13.727 ( 4.471 -2.967 0.000) 5.366 13.727 ( 4.471 2.967 0.000) 5.366 13.739 ( 2.804 -3.148 0.000) 4.215 13.739 ( 2.804 3.148 0.000) 4.215 13.867 ( 0.120 -4.684 0.000) 4.686 13.867 ( 0.120 4.684 0.000) 4.686 14.064 ( 6.285 -6.846 0.000) 9.293 14.064 ( 6.285 6.846 0.000) 9.293 14.105 ( 7.254 -8.109 0.000) 10.880 14.105 ( 7.254 8.109 0.000) 10.880 14.533 ( 10.684 -4.278 0.000) 11.508 14.533 ( 10.684 4.278 0.000) 11.508 14.950 ( -2.975 -13.688 0.000) 14.008 14.950 ( -2.975 13.688 0.000) 14.008 15.361 ( 2.908 -2.565 0.000) 3.878 15.361 ( 2.908 2.565 0.000) 3.878 15.611 ( -3.073 -6.584 0.000) 7.266 15.611 ( -3.073 6.584 0.000) 7.266 15.782 ( -8.289 -3.307 0.000) 8.924 15.782 ( -8.289 3.307 0.000) 8.924 15.860 ( -9.296 -1.812 0.000) 9.471 15.860 ( -9.296 1.812 0.000) 9.471 ======================= Grid point 24 (14/30) ======================= q-point: ( 0.38 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( 12.533 -7.903 0.000) 14.816 1.421 ( 12.533 7.903 0.000) 14.816 1.440 ( 14.462 -5.896 0.000) 15.618 1.440 ( 14.462 5.896 0.000) 15.618 1.498 ( 9.784 -4.708 0.000) 10.858 1.498 ( 9.784 4.708 0.000) 10.858 1.711 ( 3.063 -5.408 0.000) 6.215 1.711 ( 3.063 5.408 0.000) 6.215 1.768 ( 4.337 -8.090 0.000) 9.179 1.768 ( 4.337 8.090 0.000) 9.179 1.808 ( -4.282 -0.424 0.000) 4.303 1.808 ( -4.282 0.424 0.000) 4.303 1.989 ( -1.041 -2.697 0.000) 2.891 1.989 ( -1.041 2.697 0.000) 2.891 2.015 ( 3.802 -6.978 0.000) 7.947 2.015 ( 3.802 6.978 0.000) 7.947 2.185 ( 1.093 -2.412 0.000) 2.648 2.185 ( 1.093 2.412 0.000) 2.648 2.187 ( -3.701 -6.652 0.000) 7.612 2.187 ( -3.701 6.652 0.000) 7.612 2.243 ( -0.102 -4.030 0.000) 4.032 2.243 ( -0.102 4.030 0.000) 4.032 2.246 ( -5.679 -4.657 0.000) 7.344 2.246 ( -5.679 4.657 0.000) 7.344 2.354 ( -0.640 -3.484 0.000) 3.543 2.354 ( -0.640 3.484 0.000) 3.543 2.366 ( -1.542 -4.617 0.000) 4.868 2.366 ( -1.542 4.617 0.000) 4.868 2.417 ( 1.856 -2.665 0.000) 3.248 2.417 ( 1.856 2.665 0.000) 3.248 2.485 ( -1.634 -4.252 0.000) 4.555 2.485 ( -1.634 4.252 0.000) 4.555 2.558 ( 3.359 -2.024 0.000) 3.922 2.558 ( 3.359 2.024 0.000) 3.922 2.648 ( 1.055 -6.155 0.000) 6.245 2.648 ( 1.055 6.155 0.000) 6.245 2.692 ( -1.257 -1.556 0.000) 2.000 2.692 ( -1.257 1.556 0.000) 2.000 2.786 ( 1.148 -4.307 0.000) 4.457 2.786 ( 1.148 4.307 0.000) 4.457 2.792 ( -4.101 -6.558 0.000) 7.734 2.792 ( -4.101 6.558 0.000) 7.734 2.850 ( 0.984 -5.338 0.000) 5.427 2.850 ( 0.984 5.338 0.000) 5.427 2.927 ( -3.067 -2.447 0.000) 3.923 2.927 ( -3.067 2.447 0.000) 3.923 2.956 ( -8.031 -4.433 0.000) 9.173 2.956 ( -8.031 4.433 0.000) 9.173 3.091 ( 1.509 -2.990 0.000) 3.349 3.091 ( 1.509 2.990 0.000) 3.349 3.135 ( 0.802 -7.567 0.000) 7.610 3.135 ( 0.802 7.567 0.000) 7.610 3.199 ( -0.022 -0.606 0.000) 0.606 3.199 ( -0.022 0.606 0.000) 0.606 3.215 ( -1.487 -3.090 0.000) 3.429 3.215 ( -1.487 3.090 0.000) 3.429 3.235 ( 0.979 -2.393 0.000) 2.586 3.235 ( 0.979 2.393 0.000) 2.586 3.288 ( -1.039 -1.341 0.000) 1.697 3.288 ( -1.039 1.341 0.000) 1.697 3.353 ( 3.837 -4.176 0.000) 5.671 3.353 ( 3.837 4.176 0.000) 5.671 3.420 ( -1.074 -5.179 0.000) 5.289 3.420 ( -1.074 5.179 0.000) 5.289 3.498 ( 2.564 -2.301 0.000) 3.445 3.498 ( 2.564 2.301 0.000) 3.445 3.591 ( -2.885 -3.762 0.000) 4.741 3.591 ( -2.885 3.762 0.000) 4.741 3.748 ( 1.257 -4.862 0.000) 5.022 3.748 ( 1.257 4.862 0.000) 5.022 3.792 ( -1.577 -5.979 0.000) 6.183 3.792 ( -1.577 5.979 0.000) 6.183 3.838 ( -0.092 -3.668 0.000) 3.669 3.838 ( -0.092 3.668 0.000) 3.669 3.888 ( 1.113 -0.923 0.000) 1.445 3.888 ( 1.113 0.923 0.000) 1.445 3.919 ( -2.918 -4.249 0.000) 5.155 3.919 ( -2.918 4.249 0.000) 5.155 3.969 ( -3.710 -3.352 0.000) 5.000 3.969 ( -3.710 3.352 0.000) 5.000 4.078 ( -0.199 -4.132 0.000) 4.137 4.078 ( -0.199 4.132 0.000) 4.137 4.084 ( 2.363 -4.934 0.000) 5.471 4.084 ( 2.363 4.934 0.000) 5.471 4.166 ( 2.753 -3.964 0.000) 4.826 4.166 ( 2.753 3.964 0.000) 4.826 4.260 ( 1.374 -7.794 0.000) 7.914 4.260 ( 1.374 7.794 0.000) 7.914 4.404 ( 3.385 -6.072 0.000) 6.952 4.404 ( 3.385 6.072 0.000) 6.952 4.437 ( 1.220 -3.814 0.000) 4.005 4.437 ( 1.220 3.814 0.000) 4.005 4.528 ( -0.698 -2.475 0.000) 2.572 4.528 ( -0.698 2.475 0.000) 2.572 4.544 ( -3.119 -6.055 0.000) 6.811 4.544 ( -3.119 6.055 0.000) 6.811 4.639 ( -3.791 -4.320 0.000) 5.748 4.639 ( -3.791 4.320 0.000) 5.748 4.679 ( 1.033 -3.671 0.000) 3.814 4.679 ( 1.033 3.671 0.000) 3.814 4.773 ( -1.610 -3.330 0.000) 3.699 4.773 ( -1.610 3.330 0.000) 3.699 4.806 ( -2.760 -0.335 0.000) 2.781 4.806 ( -2.760 0.335 0.000) 2.781 4.910 ( 1.380 -3.719 0.000) 3.967 4.910 ( 1.380 3.719 0.000) 3.967 4.988 ( 1.429 -4.117 0.000) 4.358 4.988 ( 1.429 4.117 0.000) 4.358 5.061 ( 1.087 -3.416 0.000) 3.584 5.061 ( 1.087 3.416 0.000) 3.584 5.148 ( -2.637 -3.402 0.000) 4.304 5.148 ( -2.637 3.402 0.000) 4.304 5.352 ( -3.130 -3.841 0.000) 4.955 5.352 ( -3.130 3.841 0.000) 4.955 5.385 ( -3.397 -2.095 0.000) 3.991 5.385 ( -3.397 2.095 0.000) 3.991 5.470 ( -1.454 -2.030 0.000) 2.497 5.470 ( -1.454 2.030 0.000) 2.497 5.478 ( 0.843 -2.632 0.000) 2.763 5.478 ( 0.843 2.632 0.000) 2.763 5.522 ( -2.722 -6.668 0.000) 7.202 5.522 ( -2.722 6.668 0.000) 7.202 5.600 ( -1.140 -0.691 0.000) 1.333 5.600 ( -1.140 0.691 0.000) 1.333 5.637 ( -2.602 -4.152 0.000) 4.900 5.637 ( -2.602 4.152 0.000) 4.900 5.714 ( -3.834 -1.202 0.000) 4.018 5.714 ( -3.834 1.202 0.000) 4.018 6.061 ( 2.007 -2.741 0.000) 3.397 6.061 ( 2.007 2.741 0.000) 3.397 6.087 ( 1.026 -4.208 0.000) 4.332 6.087 ( 1.026 4.208 0.000) 4.332 6.134 ( 1.932 -2.201 0.000) 2.929 6.134 ( 1.932 2.201 0.000) 2.929 6.180 ( -0.200 -2.879 0.000) 2.886 6.180 ( -0.200 2.879 0.000) 2.886 6.767 ( 4.756 -2.749 0.000) 5.493 6.767 ( 4.756 2.749 0.000) 5.493 6.859 ( 0.544 -1.186 0.000) 1.305 6.859 ( 0.544 1.186 0.000) 1.305 6.937 ( 5.466 -3.613 0.000) 6.552 6.937 ( 5.466 3.613 0.000) 6.552 7.030 ( 1.992 -1.405 0.000) 2.438 7.030 ( 1.992 1.405 0.000) 2.438 7.970 ( 2.749 -3.327 0.000) 4.316 7.970 ( 2.749 3.327 0.000) 4.316 8.044 ( -1.248 -5.757 0.000) 5.891 8.044 ( -1.248 5.757 0.000) 5.891 8.237 ( -0.152 -0.388 0.000) 0.417 8.237 ( -0.152 0.388 0.000) 0.417 8.272 ( -1.157 -1.022 0.000) 1.544 8.272 ( -1.157 1.022 0.000) 1.544 8.557 ( 4.635 -3.943 0.000) 6.086 8.557 ( 4.635 3.943 0.000) 6.086 8.640 ( 2.127 -3.788 0.000) 4.345 8.640 ( 2.127 3.788 0.000) 4.345 8.874 ( 0.665 -3.923 0.000) 3.979 8.874 ( 0.665 3.923 0.000) 3.979 8.938 ( -2.666 -8.830 0.000) 9.223 8.938 ( -2.666 8.830 0.000) 9.223 9.353 ( 0.597 -2.328 0.000) 2.404 9.353 ( 0.597 2.328 0.000) 2.404 9.447 ( -6.082 -0.871 0.000) 6.144 9.447 ( -6.082 0.871 0.000) 6.144 9.821 ( -4.136 -1.458 0.000) 4.386 9.821 ( -4.136 1.458 0.000) 4.386 9.868 ( -6.157 -0.761 0.000) 6.204 9.868 ( -6.157 0.761 0.000) 6.204 13.666 ( 2.299 -0.572 0.000) 2.370 13.666 ( 2.299 0.572 0.000) 2.370 13.750 ( -1.209 -1.483 0.000) 1.913 13.750 ( -1.209 1.483 0.000) 1.913 13.798 ( 2.897 -0.811 0.000) 3.009 13.798 ( 2.897 0.811 0.000) 3.009 13.868 ( -0.524 -5.264 0.000) 5.290 13.868 ( -0.524 5.264 0.000) 5.290 14.183 ( 5.626 -2.834 0.000) 6.299 14.183 ( 5.626 2.834 0.000) 6.299 14.218 ( 4.293 -6.377 0.000) 7.687 14.218 ( 4.293 6.377 0.000) 7.687 14.731 ( 9.191 -2.008 0.000) 9.407 14.731 ( 9.191 2.008 0.000) 9.407 14.914 ( -1.394 -10.433 0.000) 10.525 14.914 ( -1.394 10.433 0.000) 10.525 15.428 ( 4.141 -2.681 0.000) 4.933 15.428 ( 4.141 2.681 0.000) 4.933 15.556 ( -2.123 -4.791 0.000) 5.241 15.556 ( -2.123 4.791 0.000) 5.241 15.632 ( -6.783 -3.511 0.000) 7.638 15.632 ( -6.783 3.511 0.000) 7.638 15.682 ( -8.703 -2.297 0.000) 9.001 15.682 ( -8.703 2.297 0.000) 9.001 ======================= Grid point 26 (15/30) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( -1.561 -3.164 0.000) 3.528 1.616 ( 1.561 -3.164 0.000) 3.528 1.616 ( -1.561 3.164 0.000) 3.528 1.616 ( 1.561 3.164 0.000) 3.528 1.692 ( -0.440 -3.259 0.000) 3.289 1.692 ( 0.440 -3.259 0.000) 3.289 1.692 ( -0.440 3.259 0.000) 3.289 1.692 ( 0.440 3.259 0.000) 3.289 1.725 ( -9.588 -2.994 0.000) 10.044 1.725 ( -9.588 2.994 0.000) 10.044 1.725 ( 9.588 -2.994 0.000) 10.044 1.725 ( 9.588 2.994 0.000) 10.044 1.992 ( -4.191 -5.882 0.000) 7.222 1.992 ( 4.191 -5.882 0.000) 7.222 1.992 ( -4.191 5.882 0.000) 7.222 1.992 ( 4.191 5.882 0.000) 7.222 2.176 ( -0.775 -3.543 0.000) 3.627 2.176 ( 0.775 -3.543 0.000) 3.627 2.176 ( -0.775 3.543 0.000) 3.627 2.176 ( 0.775 3.543 0.000) 3.627 2.208 ( -0.978 -5.651 0.000) 5.735 2.208 ( 0.978 -5.651 0.000) 5.735 2.208 ( -0.978 5.651 0.000) 5.735 2.208 ( 0.978 5.651 0.000) 5.735 2.347 ( -0.149 -4.965 0.000) 4.967 2.347 ( 0.149 -4.965 0.000) 4.967 2.347 ( -0.149 4.965 0.000) 4.967 2.347 ( 0.149 4.965 0.000) 4.967 2.456 ( -1.537 -5.015 0.000) 5.245 2.456 ( 1.537 -5.015 0.000) 5.245 2.456 ( -1.537 5.015 0.000) 5.245 2.456 ( 1.537 5.015 0.000) 5.245 2.658 ( -4.032 -1.239 0.000) 4.218 2.658 ( -4.032 1.239 0.000) 4.218 2.658 ( 4.032 -1.239 0.000) 4.218 2.658 ( 4.032 1.239 0.000) 4.218 2.681 ( -4.541 -2.708 0.000) 5.287 2.681 ( 4.541 -2.708 0.000) 5.287 2.681 ( -4.541 2.708 0.000) 5.287 2.681 ( 4.541 2.708 0.000) 5.287 2.835 ( -3.040 -2.543 0.000) 3.963 2.835 ( 3.040 -2.543 0.000) 3.963 2.835 ( -3.040 2.543 0.000) 3.963 2.835 ( 3.040 2.543 0.000) 3.963 2.889 ( -1.009 -4.445 0.000) 4.558 2.889 ( 1.009 -4.445 0.000) 4.558 2.889 ( -1.009 4.445 0.000) 4.558 2.889 ( 1.009 4.445 0.000) 4.558 3.123 ( -1.738 -7.120 0.000) 7.329 3.123 ( 1.738 -7.120 0.000) 7.329 3.123 ( -1.738 7.120 0.000) 7.329 3.123 ( 1.738 7.120 0.000) 7.329 3.203 ( -0.248 -4.298 0.000) 4.305 3.203 ( 0.248 -4.298 0.000) 4.305 3.203 ( -0.248 4.298 0.000) 4.305 3.203 ( 0.248 4.298 0.000) 4.305 3.260 ( -1.558 -1.104 0.000) 1.909 3.260 ( 1.558 -1.104 0.000) 1.909 3.260 ( -1.558 1.104 0.000) 1.909 3.260 ( 1.558 1.104 0.000) 1.909 3.402 ( -1.179 -6.682 0.000) 6.785 3.402 ( 1.179 -6.682 0.000) 6.785 3.402 ( -1.179 6.682 0.000) 6.785 3.402 ( 1.179 6.682 0.000) 6.785 3.549 ( -2.183 -3.939 0.000) 4.503 3.549 ( 2.183 -3.939 0.000) 4.503 3.549 ( -2.183 3.939 0.000) 4.503 3.549 ( 2.183 3.939 0.000) 4.503 3.783 ( -0.590 -2.851 0.000) 2.911 3.783 ( 0.590 -2.851 0.000) 2.911 3.783 ( -0.590 2.851 0.000) 2.911 3.783 ( 0.590 2.851 0.000) 2.911 3.830 ( -3.561 -2.828 0.000) 4.547 3.830 ( 3.561 -2.828 0.000) 4.547 3.830 ( -3.561 2.828 0.000) 4.547 3.830 ( 3.561 2.828 0.000) 4.547 3.931 ( -2.235 -2.865 0.000) 3.634 3.931 ( 2.235 -2.865 0.000) 3.634 3.931 ( -2.235 2.865 0.000) 3.634 3.931 ( 2.235 2.865 0.000) 3.634 4.076 ( -1.362 -7.714 0.000) 7.833 4.076 ( 1.362 -7.714 0.000) 7.833 4.076 ( -1.362 7.714 0.000) 7.833 4.076 ( 1.362 7.714 0.000) 7.833 4.295 ( -4.845 -1.756 0.000) 5.153 4.295 ( -4.845 1.756 0.000) 5.153 4.295 ( 4.845 -1.756 0.000) 5.153 4.295 ( 4.845 1.756 0.000) 5.153 4.398 ( -1.608 -4.279 0.000) 4.571 4.398 ( 1.608 -4.279 0.000) 4.571 4.398 ( -1.608 4.279 0.000) 4.571 4.398 ( 1.608 4.279 0.000) 4.571 4.507 ( -0.513 -4.171 0.000) 4.202 4.507 ( 0.513 -4.171 0.000) 4.202 4.507 ( -0.513 4.171 0.000) 4.202 4.507 ( 0.513 4.171 0.000) 4.202 4.648 ( -4.090 -1.001 0.000) 4.211 4.648 ( -4.090 1.001 0.000) 4.211 4.648 ( 4.090 -1.001 0.000) 4.211 4.648 ( 4.090 1.001 0.000) 4.211 4.757 ( -0.215 -1.302 0.000) 1.320 4.757 ( 0.215 -1.302 0.000) 1.320 4.757 ( -0.215 1.302 0.000) 1.320 4.757 ( 0.215 1.302 0.000) 1.320 4.991 ( -3.060 -2.989 0.000) 4.278 4.991 ( 3.060 -2.989 0.000) 4.278 4.991 ( -3.060 2.989 0.000) 4.278 4.991 ( 3.060 2.989 0.000) 4.278 5.086 ( -2.324 -1.985 0.000) 3.057 5.086 ( 2.324 -1.985 0.000) 3.057 5.086 ( -2.324 1.985 0.000) 3.057 5.086 ( 2.324 1.985 0.000) 3.057 5.327 ( -1.399 -1.379 0.000) 1.965 5.327 ( 1.399 -1.379 0.000) 1.965 5.327 ( -1.399 1.379 0.000) 1.965 5.327 ( 1.399 1.379 0.000) 1.965 5.469 ( -0.733 -1.415 0.000) 1.593 5.469 ( 0.733 -1.415 0.000) 1.593 5.469 ( -0.733 1.415 0.000) 1.593 5.469 ( 0.733 1.415 0.000) 1.593 5.544 ( -3.112 -4.702 0.000) 5.638 5.544 ( 3.112 -4.702 0.000) 5.638 5.544 ( -3.112 4.702 0.000) 5.638 5.544 ( 3.112 4.702 0.000) 5.638 5.651 ( -2.478 -0.552 0.000) 2.539 5.651 ( -2.478 0.552 0.000) 2.539 5.651 ( 2.478 -0.552 0.000) 2.539 5.651 ( 2.478 0.552 0.000) 2.539 6.088 ( -0.762 -3.787 0.000) 3.863 6.088 ( 0.762 -3.787 0.000) 3.863 6.088 ( -0.762 3.787 0.000) 3.863 6.088 ( 0.762 3.787 0.000) 3.863 6.167 ( -1.235 -2.818 0.000) 3.077 6.167 ( 1.235 -2.818 0.000) 3.077 6.167 ( -1.235 2.818 0.000) 3.077 6.167 ( 1.235 2.818 0.000) 3.077 6.840 ( -2.526 -1.807 0.000) 3.105 6.840 ( 2.526 -1.807 0.000) 3.105 6.840 ( -2.526 1.807 0.000) 3.105 6.840 ( 2.526 1.807 0.000) 3.105 7.021 ( -2.817 -3.023 0.000) 4.132 7.021 ( 2.817 -3.023 0.000) 4.132 7.021 ( -2.817 3.023 0.000) 4.132 7.021 ( 2.817 3.023 0.000) 4.132 8.014 ( -1.880 -4.786 0.000) 5.142 8.014 ( 1.880 -4.786 0.000) 5.142 8.014 ( -1.880 4.786 0.000) 5.142 8.014 ( 1.880 4.786 0.000) 5.142 8.247 ( -1.045 -1.393 0.000) 1.742 8.247 ( 1.045 -1.393 0.000) 1.742 8.247 ( -1.045 1.393 0.000) 1.742 8.247 ( 1.045 1.393 0.000) 1.742 8.633 ( -2.599 -4.522 0.000) 5.215 8.633 ( 2.599 -4.522 0.000) 5.215 8.633 ( -2.599 4.522 0.000) 5.215 8.633 ( 2.599 4.522 0.000) 5.215 8.896 ( -1.659 -8.109 0.000) 8.277 8.896 ( 1.659 -8.109 0.000) 8.277 8.896 ( -1.659 8.109 0.000) 8.277 8.896 ( 1.659 8.109 0.000) 8.277 9.375 ( -1.925 -1.910 0.000) 2.712 9.375 ( 1.925 -1.910 0.000) 2.712 9.375 ( -1.925 1.910 0.000) 2.712 9.375 ( 1.925 1.910 0.000) 2.712 9.791 ( -1.362 -0.585 0.000) 1.482 9.791 ( -1.362 0.585 0.000) 1.482 9.791 ( 1.362 -0.585 0.000) 1.482 9.791 ( 1.362 0.585 0.000) 1.482 13.713 ( -2.392 -1.095 0.000) 2.631 13.713 ( -2.392 1.095 0.000) 2.631 13.713 ( 2.392 -1.095 0.000) 2.631 13.713 ( 2.392 1.095 0.000) 2.631 13.843 ( -1.899 -2.653 0.000) 3.263 13.843 ( 1.899 -2.653 0.000) 3.263 13.843 ( -1.899 2.653 0.000) 3.263 13.843 ( 1.899 2.653 0.000) 3.263 14.253 ( -1.040 -2.728 0.000) 2.919 14.253 ( 1.040 -2.728 0.000) 2.919 14.253 ( -1.040 2.728 0.000) 2.919 14.253 ( 1.040 2.728 0.000) 2.919 14.865 ( -4.494 -4.339 0.000) 6.247 14.865 ( 4.494 -4.339 0.000) 6.247 14.865 ( -4.494 4.339 0.000) 6.247 14.865 ( 4.494 4.339 0.000) 6.247 15.524 ( -5.589 -2.182 0.000) 6.000 15.524 ( -5.589 2.182 0.000) 6.000 15.524 ( 5.589 -2.182 0.000) 6.000 15.524 ( 5.589 2.182 0.000) 6.000 15.555 ( -2.946 -3.229 0.000) 4.371 15.555 ( 2.946 -3.229 0.000) 4.371 15.555 ( -2.946 3.229 0.000) 4.371 15.555 ( 2.946 3.229 0.000) 4.371 ======================= Grid point 45 (16/30) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 0.000 0.000 19.726) 19.726 0.363 ( 0.000 0.000 20.067) 20.067 0.655 ( 0.000 0.000 11.108) 11.108 0.695 ( 0.000 0.000 -17.096) 17.096 0.735 ( 0.000 0.000 6.574) 6.574 1.290 ( 0.000 0.000 -28.181) 28.181 1.311 ( 0.000 0.000 10.193) 10.193 1.426 ( 0.000 0.000 16.929) 16.929 1.454 ( 0.000 0.000 -5.690) 5.690 1.491 ( 0.000 0.000 18.119) 18.119 1.661 ( 0.000 0.000 -6.029) 6.029 1.689 ( 0.000 0.000 5.681) 5.681 1.702 ( 0.000 0.000 -0.296) 0.296 1.774 ( 0.000 0.000 -5.506) 5.506 1.810 ( 0.000 0.000 -7.804) 7.804 1.874 ( 0.000 0.000 -21.504) 21.504 1.898 ( 0.000 0.000 4.759) 4.759 2.020 ( 0.000 0.000 -8.972) 8.972 2.031 ( 0.000 0.000 5.610) 5.610 2.116 ( 0.000 0.000 -3.308) 3.308 2.255 ( 0.000 0.000 1.602) 1.602 2.268 ( 0.000 0.000 2.450) 2.450 2.292 ( 0.000 0.000 -2.201) 2.201 2.298 ( 0.000 0.000 -0.728) 0.728 2.417 ( 0.000 0.000 5.715) 5.715 2.424 ( 0.000 0.000 0.957) 0.957 2.430 ( 0.000 0.000 -0.091) 0.091 2.462 ( 0.000 0.000 -1.285) 1.285 2.479 ( 0.000 0.000 0.794) 0.794 2.523 ( 0.000 0.000 -2.555) 2.555 2.540 ( 0.000 0.000 3.017) 3.017 2.576 ( 0.000 0.000 1.860) 1.860 2.599 ( 0.000 0.000 -0.440) 0.440 2.617 ( 0.000 0.000 1.077) 1.077 2.639 ( 0.000 0.000 -1.396) 1.396 2.679 ( 0.000 0.000 -4.627) 4.627 2.787 ( 0.000 0.000 8.719) 8.719 2.842 ( 0.000 0.000 2.495) 2.495 2.864 ( 0.000 0.000 -0.298) 0.298 2.870 ( 0.000 0.000 -0.564) 0.564 2.887 ( 0.000 0.000 -2.735) 2.735 2.898 ( 0.000 0.000 -3.709) 3.709 2.971 ( 0.000 0.000 -0.052) 0.052 2.981 ( 0.000 0.000 -0.422) 0.422 2.986 ( 0.000 0.000 5.837) 5.837 3.040 ( 0.000 0.000 2.423) 2.423 3.071 ( 0.000 0.000 -3.241) 3.241 3.076 ( 0.000 0.000 -2.083) 2.083 3.131 ( 0.000 0.000 0.642) 0.642 3.131 ( 0.000 0.000 0.204) 0.204 3.138 ( 0.000 0.000 4.539) 4.539 3.152 ( 0.000 0.000 -0.364) 0.364 3.159 ( 0.000 0.000 -1.212) 1.212 3.162 ( 0.000 0.000 0.717) 0.717 3.255 ( 0.000 0.000 3.156) 3.156 3.304 ( 0.000 0.000 -2.047) 2.047 3.312 ( 0.000 0.000 -1.573) 1.573 3.328 ( 0.000 0.000 -2.963) 2.963 3.328 ( 0.000 0.000 10.730) 10.730 3.382 ( 0.000 0.000 5.891) 5.891 3.399 ( 0.000 0.000 -0.676) 0.676 3.410 ( 0.000 0.000 -1.197) 1.197 3.486 ( 0.000 0.000 -4.258) 4.258 3.487 ( 0.000 0.000 8.733) 8.733 3.497 ( 0.000 0.000 -4.143) 4.143 3.522 ( 0.000 0.000 2.493) 2.493 3.580 ( 0.000 0.000 -0.171) 0.171 3.587 ( 0.000 0.000 -2.494) 2.494 3.639 ( 0.000 0.000 -4.225) 4.225 3.656 ( 0.000 0.000 1.526) 1.526 3.691 ( 0.000 0.000 -11.053) 11.053 3.703 ( 0.000 0.000 -3.588) 3.588 3.738 ( 0.000 0.000 2.038) 2.038 3.814 ( 0.000 0.000 -6.412) 6.412 3.835 ( 0.000 0.000 3.425) 3.425 3.836 ( 0.000 0.000 4.420) 4.420 3.891 ( 0.000 0.000 -0.888) 0.888 3.909 ( 0.000 0.000 -4.111) 4.111 3.936 ( 0.000 0.000 4.569) 4.569 3.974 ( 0.000 0.000 6.491) 6.491 3.997 ( 0.000 0.000 -2.425) 2.425 4.040 ( 0.000 0.000 0.113) 0.113 4.270 ( 0.000 0.000 2.172) 2.172 4.289 ( 0.000 0.000 2.122) 2.122 4.312 ( 0.000 0.000 -1.810) 1.810 4.342 ( 0.000 0.000 -4.420) 4.420 4.348 ( 0.000 0.000 0.998) 0.998 4.359 ( 0.000 0.000 -0.177) 0.177 4.375 ( 0.000 0.000 -2.859) 2.859 4.392 ( 0.000 0.000 -3.315) 3.315 4.432 ( 0.000 0.000 -3.007) 3.007 4.452 ( 0.000 0.000 -2.530) 2.530 4.505 ( 0.000 0.000 4.998) 4.998 4.528 ( 0.000 0.000 2.822) 2.822 4.561 ( 0.000 0.000 -0.836) 0.836 4.567 ( 0.000 0.000 -1.679) 1.679 4.586 ( 0.000 0.000 4.428) 4.428 4.646 ( 0.000 0.000 -1.819) 1.819 4.688 ( 0.000 0.000 -1.317) 1.317 4.690 ( 0.000 0.000 -1.062) 1.062 4.812 ( 0.000 0.000 7.256) 7.256 4.851 ( 0.000 0.000 1.987) 1.987 4.864 ( 0.000 0.000 2.805) 2.805 4.907 ( 0.000 0.000 0.752) 0.752 4.918 ( 0.000 0.000 -2.738) 2.738 4.931 ( 0.000 0.000 -2.042) 2.042 5.066 ( 0.000 0.000 0.106) 0.106 5.070 ( 0.000 0.000 -0.364) 0.364 5.108 ( 0.000 0.000 0.085) 0.085 5.110 ( 0.000 0.000 -0.081) 0.081 5.266 ( 0.000 0.000 0.517) 0.517 5.295 ( 0.000 0.000 3.229) 3.229 5.323 ( 0.000 0.000 -5.586) 5.586 5.359 ( 0.000 0.000 -3.574) 3.574 5.428 ( 0.000 0.000 1.176) 1.176 5.450 ( 0.000 0.000 -1.233) 1.233 5.496 ( 0.000 0.000 1.601) 1.601 5.513 ( 0.000 0.000 0.224) 0.224 5.523 ( 0.000 0.000 0.761) 0.761 5.541 ( 0.000 0.000 -1.274) 1.274 5.617 ( 0.000 0.000 1.598) 1.598 5.628 ( 0.000 0.000 0.504) 0.504 5.759 ( 0.000 0.000 0.880) 0.880 5.776 ( 0.000 0.000 -0.526) 0.526 5.800 ( 0.000 0.000 3.979) 3.979 5.813 ( 0.000 0.000 1.188) 1.188 5.836 ( 0.000 0.000 -0.994) 0.994 5.855 ( 0.000 0.000 1.971) 1.971 5.902 ( 0.000 0.000 -7.038) 7.038 5.910 ( 0.000 0.000 -3.504) 3.504 5.962 ( 0.000 0.000 0.460) 0.460 5.968 ( 0.000 0.000 -0.269) 0.269 6.076 ( 0.000 0.000 1.360) 1.360 6.098 ( 0.000 0.000 -1.169) 1.169 6.220 ( 0.000 0.000 3.894) 3.894 6.247 ( 0.000 0.000 0.487) 0.487 6.467 ( 0.000 0.000 1.750) 1.750 6.535 ( 0.000 0.000 -5.688) 5.688 6.634 ( 0.000 0.000 3.922) 3.922 6.716 ( 0.000 0.000 -4.834) 4.834 6.750 ( 0.000 0.000 5.301) 5.301 6.826 ( 0.000 0.000 -3.077) 3.077 6.863 ( 0.000 0.000 2.397) 2.397 6.894 ( 0.000 0.000 -1.115) 1.115 7.864 ( 0.000 0.000 0.202) 0.202 7.867 ( 0.000 0.000 -0.185) 0.185 7.891 ( 0.000 0.000 2.132) 2.132 7.936 ( 0.000 0.000 -2.601) 2.601 7.997 ( 0.000 0.000 1.821) 1.821 8.033 ( 0.000 0.000 -1.934) 1.934 8.267 ( 0.000 0.000 1.877) 1.877 8.294 ( 0.000 0.000 -0.714) 0.714 8.390 ( 0.000 0.000 1.845) 1.845 8.438 ( 0.000 0.000 -3.427) 3.427 8.570 ( 0.000 0.000 -0.340) 0.340 8.587 ( 0.000 0.000 -1.816) 1.816 8.725 ( 0.000 0.000 6.535) 6.535 8.832 ( 0.000 0.000 -4.913) 4.913 9.025 ( 0.000 0.000 5.349) 5.349 9.117 ( 0.000 0.000 -4.128) 4.128 9.449 ( 0.000 0.000 8.390) 8.390 9.613 ( 0.000 0.000 -8.540) 8.540 10.007 ( 0.000 0.000 2.127) 2.127 10.037 ( 0.000 0.000 1.387) 1.387 10.052 ( 0.000 0.000 -2.544) 2.544 10.058 ( 0.000 0.000 -0.662) 0.662 10.257 ( 0.000 0.000 2.013) 2.013 10.290 ( 0.000 0.000 -1.492) 1.492 13.559 ( 0.000 0.000 0.922) 0.922 13.580 ( 0.000 0.000 -1.293) 1.293 13.681 ( 0.000 0.000 1.121) 1.121 13.698 ( 0.000 0.000 -0.706) 0.706 13.703 ( 0.000 0.000 0.311) 0.311 13.710 ( 0.000 0.000 -0.392) 0.392 13.758 ( 0.000 0.000 3.171) 3.171 13.813 ( 0.000 0.000 0.482) 0.482 13.820 ( 0.000 0.000 -3.178) 3.178 13.824 ( 0.000 0.000 -0.629) 0.629 14.033 ( 0.000 0.000 0.918) 0.918 14.046 ( 0.000 0.000 2.067) 2.067 14.050 ( 0.000 0.000 -0.814) 0.814 14.096 ( 0.000 0.000 -3.315) 3.315 14.626 ( 0.000 0.000 5.261) 5.261 14.711 ( 0.000 0.000 -3.646) 3.646 15.277 ( 0.000 0.000 4.155) 4.155 15.367 ( 0.000 0.000 -5.175) 5.175 15.907 ( 0.000 0.000 1.126) 1.126 15.931 ( 0.000 0.000 -1.393) 1.393 15.982 ( 0.000 0.000 2.810) 2.810 16.029 ( 0.000 0.000 -2.099) 2.099 16.130 ( 0.000 0.000 1.388) 1.388 16.154 ( 0.000 0.000 -1.121) 1.121 ======================= Grid point 46 (17/30) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 15.781 0.000 12.508) 20.136 0.594 ( 15.186 0.000 16.601) 22.499 0.794 ( 10.360 0.000 -15.894) 18.973 0.898 ( 14.310 0.000 -17.011) 22.230 1.026 ( 29.270 0.000 19.697) 35.281 1.339 ( 12.273 0.000 -3.084) 12.654 1.446 ( 2.306 0.000 15.799) 15.967 1.501 ( 8.360 0.000 3.929) 9.238 1.530 ( 7.238 0.000 4.234) 8.386 1.569 ( 10.439 0.000 -4.810) 11.494 1.650 ( 0.092 0.000 -3.007) 3.008 1.738 ( 4.557 0.000 -2.137) 5.034 1.782 ( -1.304 0.000 -6.602) 6.729 1.798 ( 8.881 0.000 3.332) 9.485 1.815 ( 0.679 0.000 -9.868) 9.891 1.922 ( 5.200 0.000 -11.706) 12.809 1.950 ( 4.725 0.000 4.474) 6.507 2.060 ( 2.771 0.000 -7.089) 7.611 2.081 ( 4.343 0.000 3.519) 5.589 2.148 ( 2.559 0.000 -2.729) 3.741 2.246 ( -2.241 0.000 0.641) 2.331 2.254 ( -4.811 0.000 -0.031) 4.811 2.287 ( 2.357 0.000 1.197) 2.644 2.308 ( 0.516 0.000 -1.012) 1.135 2.376 ( -4.809 0.000 3.308) 5.837 2.380 ( -4.876 0.000 1.475) 5.094 2.382 ( -10.934 0.000 2.464) 11.209 2.418 ( -1.099 0.000 -1.616) 1.955 2.444 ( -2.114 0.000 -0.210) 2.125 2.490 ( 0.996 0.000 -4.549) 4.657 2.495 ( -0.673 0.000 1.064) 1.259 2.552 ( -3.547 0.000 -3.562) 5.027 2.593 ( -0.183 0.000 0.755) 0.777 2.616 ( 3.712 0.000 -2.436) 4.440 2.674 ( -4.530 0.000 2.186) 5.030 2.694 ( 1.568 0.000 4.805) 5.054 2.725 ( -8.610 0.000 -2.336) 8.921 2.782 ( -1.010 0.000 4.285) 4.402 2.784 ( -1.104 0.000 -4.369) 4.507 2.840 ( -2.776 0.000 -1.538) 3.174 2.877 ( -3.489 0.000 4.603) 5.776 2.935 ( 2.250 0.000 0.916) 2.429 2.945 ( 0.771 0.000 -0.006) 0.771 2.950 ( -2.882 0.000 -2.997) 4.158 3.038 ( -1.899 0.000 -0.061) 1.900 3.055 ( -1.433 0.000 1.204) 1.871 3.069 ( 0.648 0.000 -2.238) 2.329 3.077 ( -2.951 0.000 0.319) 2.968 3.102 ( 3.077 0.000 1.874) 3.602 3.130 ( 1.407 0.000 -0.590) 1.526 3.132 ( -0.549 0.000 1.288) 1.400 3.158 ( 1.645 0.000 -1.508) 2.232 3.200 ( 0.828 0.000 0.027) 0.828 3.200 ( 1.547 0.000 0.521) 1.632 3.233 ( -3.662 0.000 1.359) 3.906 3.241 ( -4.581 0.000 0.253) 4.588 3.280 ( -2.987 0.000 4.235) 5.182 3.335 ( 0.296 0.000 -2.103) 2.124 3.360 ( 1.292 0.000 1.856) 2.261 3.382 ( 2.416 0.000 9.453) 9.757 3.428 ( 1.104 0.000 1.086) 1.548 3.454 ( 2.068 0.000 -2.478) 3.228 3.465 ( 0.079 0.000 -5.262) 5.263 3.481 ( -0.200 0.000 6.365) 6.368 3.527 ( 2.228 0.000 -2.214) 3.141 3.530 ( -0.139 0.000 -0.783) 0.796 3.571 ( -1.412 0.000 -1.699) 2.209 3.579 ( -1.719 0.000 -0.389) 1.763 3.639 ( 1.600 0.000 1.297) 2.060 3.665 ( 2.210 0.000 0.477) 2.261 3.676 ( 0.443 0.000 -2.404) 2.444 3.721 ( -0.758 0.000 0.448) 0.880 3.730 ( 0.077 0.000 -3.833) 3.834 3.760 ( 1.265 0.000 -4.804) 4.968 3.846 ( 0.929 0.000 0.958) 1.335 3.867 ( 2.853 0.000 -2.426) 3.745 3.868 ( 2.917 0.000 2.886) 4.103 3.915 ( -1.596 0.000 3.223) 3.596 3.926 ( 1.153 0.000 -2.713) 2.948 3.938 ( -4.618 0.000 1.285) 4.793 4.094 ( -0.336 0.000 2.155) 2.181 4.135 ( 3.096 0.000 -1.657) 3.511 4.166 ( -3.672 0.000 1.782) 4.081 4.210 ( -6.806 0.000 -2.696) 7.321 4.252 ( -2.712 0.000 2.568) 3.735 4.272 ( -2.761 0.000 -1.952) 3.381 4.324 ( 1.213 0.000 -3.207) 3.428 4.344 ( -2.412 0.000 -3.327) 4.109 4.449 ( 0.827 0.000 1.552) 1.759 4.459 ( 3.030 0.000 0.552) 3.080 4.462 ( 0.503 0.000 -0.855) 0.992 4.479 ( 1.359 0.000 -3.251) 3.523 4.488 ( -2.561 0.000 2.357) 3.481 4.490 ( -0.958 0.000 -0.241) 0.988 4.527 ( 0.195 0.000 3.282) 3.288 4.584 ( 2.823 0.000 -0.835) 2.944 4.608 ( 1.678 0.000 2.170) 2.743 4.643 ( -1.451 0.000 -1.879) 2.374 4.692 ( 0.120 0.000 0.308) 0.330 4.718 ( 1.269 0.000 -1.942) 2.320 4.795 ( -1.824 0.000 3.350) 3.815 4.847 ( 3.320 0.000 6.218) 7.049 4.884 ( -1.029 0.000 -2.051) 2.295 4.954 ( 2.592 0.000 -2.309) 3.472 4.957 ( 3.395 0.000 -0.478) 3.428 4.961 ( 1.005 0.000 -0.345) 1.062 5.074 ( -2.197 0.000 0.360) 2.226 5.078 ( -2.047 0.000 -0.189) 2.056 5.080 ( 0.678 0.000 0.926) 1.147 5.087 ( 1.180 0.000 0.234) 1.203 5.259 ( -1.801 0.000 0.139) 1.806 5.281 ( -1.499 0.000 1.415) 2.061 5.310 ( -2.063 0.000 -5.360) 5.743 5.320 ( -3.758 0.000 -2.386) 4.451 5.397 ( -2.122 0.000 2.248) 3.092 5.432 ( -2.045 0.000 -1.190) 2.366 5.456 ( -3.498 0.000 1.986) 4.022 5.471 ( -3.102 0.000 -0.268) 3.114 5.504 ( -0.763 0.000 1.523) 1.704 5.532 ( -3.002 0.000 -0.732) 3.090 5.561 ( -1.478 0.000 1.455) 2.074 5.588 ( -3.294 0.000 -0.855) 3.404 5.711 ( -6.681 0.000 2.284) 7.060 5.756 ( -5.087 0.000 -2.496) 5.666 5.764 ( -2.622 0.000 3.712) 4.545 5.787 ( 1.819 0.000 1.000) 2.076 5.808 ( 1.712 0.000 -0.903) 1.935 5.841 ( -4.136 0.000 -4.078) 5.808 5.905 ( 1.602 0.000 3.540) 3.885 5.948 ( -0.627 0.000 -1.313) 1.455 5.966 ( 0.442 0.000 0.837) 0.946 6.000 ( 2.424 0.000 -2.338) 3.368 6.092 ( 2.582 0.000 -0.113) 2.585 6.111 ( 1.358 0.000 -1.393) 1.946 6.264 ( 2.515 0.000 4.867) 5.478 6.331 ( 1.187 0.000 -2.776) 3.020 6.503 ( 3.427 0.000 1.436) 3.716 6.564 ( 1.372 0.000 -4.975) 5.160 6.656 ( 2.408 0.000 4.172) 4.817 6.746 ( 2.911 0.000 -5.518) 6.239 6.846 ( 6.484 0.000 0.536) 6.507 6.862 ( 4.234 0.000 -1.088) 4.372 6.924 ( 2.773 0.000 0.306) 2.789 6.957 ( 7.587 0.000 -6.117) 9.745 7.852 ( 0.609 0.000 1.916) 2.011 7.885 ( 2.433 0.000 -1.465) 2.840 7.952 ( 5.068 0.000 3.038) 5.909 7.987 ( -0.118 0.000 7.040) 7.041 8.031 ( 6.568 0.000 -5.500) 8.567 8.073 ( 3.375 0.000 -3.109) 4.589 8.268 ( 0.017 0.000 1.762) 1.762 8.306 ( 1.122 0.000 -2.246) 2.510 8.403 ( 1.553 0.000 1.163) 1.940 8.418 ( -1.747 0.000 -0.808) 1.925 8.501 ( -6.299 0.000 1.533) 6.483 8.531 ( -3.106 0.000 -2.267) 3.846 8.789 ( -0.058 0.000 4.389) 4.389 8.805 ( 6.516 0.000 0.747) 6.558 9.101 ( 3.126 0.000 -1.021) 3.288 9.138 ( 1.540 0.000 -3.090) 3.452 9.435 ( -1.387 0.000 6.951) 7.088 9.571 ( -4.388 0.000 -6.284) 7.665 9.771 ( -22.814 0.000 13.984) 26.758 9.879 ( -14.819 0.000 -1.282) 14.874 9.977 ( -2.867 0.000 0.997) 3.036 10.003 ( -4.695 0.000 -1.625) 4.969 10.098 ( -4.516 0.000 5.451) 7.078 10.178 ( -6.035 0.000 -2.659) 6.594 13.514 ( 0.216 0.000 2.447) 2.457 13.547 ( 0.049 0.000 -0.948) 0.949 13.655 ( -0.252 0.000 -0.214) 0.331 13.666 ( 1.690 0.000 -1.647) 2.360 13.719 ( 2.608 0.000 0.643) 2.687 13.730 ( 3.007 0.000 -0.573) 3.061 13.783 ( 2.052 0.000 2.689) 3.383 13.840 ( 1.450 0.000 -3.264) 3.571 13.866 ( 0.759 0.000 3.981) 4.053 13.945 ( 2.580 0.000 -4.654) 5.322 14.095 ( 11.604 0.000 3.880) 12.236 14.143 ( 11.687 0.000 -1.497) 11.783 14.302 ( 13.758 0.000 5.550) 14.835 14.493 ( 10.251 0.000 -14.113) 17.442 14.612 ( -0.267 0.000 5.777) 5.783 14.772 ( 11.314 0.000 -16.959) 20.386 15.289 ( 1.207 0.000 3.737) 3.927 15.369 ( 0.285 0.000 -4.652) 4.660 15.851 ( -5.890 0.000 2.457) 6.383 15.872 ( -10.813 0.000 8.991) 14.062 15.886 ( -4.464 0.000 -1.851) 4.833 15.953 ( -7.531 0.000 -2.186) 7.842 15.998 ( -7.055 0.000 4.637) 8.443 16.045 ( -7.163 0.000 -0.698) 7.197 ======================= Grid point 47 (18/30) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 17.368 0.000 6.971) 18.715 0.902 ( 16.786 0.000 10.776) 19.948 1.025 ( 13.031 0.000 -11.111) 17.125 1.138 ( 11.808 0.000 -14.292) 18.539 1.460 ( 2.138 0.000 10.278) 10.498 1.570 ( -1.170 0.000 1.678) 2.046 1.596 ( 3.803 0.000 9.813) 10.524 1.646 ( 22.350 0.000 5.479) 23.012 1.666 ( 12.846 0.000 -0.397) 12.852 1.710 ( 4.138 0.000 3.548) 5.451 1.808 ( 7.643 0.000 -3.879) 8.571 1.810 ( 5.160 0.000 -2.620) 5.787 1.840 ( 0.166 0.000 -11.275) 11.276 1.846 ( 13.969 0.000 -6.688) 15.488 1.976 ( -0.543 0.000 0.185) 0.574 1.980 ( 2.923 0.000 0.010) 2.923 2.053 ( 6.692 0.000 4.369) 7.992 2.113 ( -0.139 0.000 2.854) 2.858 2.133 ( 1.393 0.000 -2.470) 2.836 2.166 ( 4.162 0.000 -3.011) 5.137 2.191 ( -3.382 0.000 0.642) 3.442 2.203 ( -0.266 0.000 -0.047) 0.270 2.243 ( 2.487 0.000 -0.077) 2.489 2.250 ( -3.581 0.000 1.411) 3.848 2.311 ( -2.192 0.000 -0.532) 2.256 2.337 ( 2.549 0.000 -1.144) 2.794 2.355 ( 1.776 0.000 0.440) 1.829 2.399 ( -0.360 0.000 -4.050) 4.066 2.428 ( 0.449 0.000 0.916) 1.020 2.453 ( -0.521 0.000 -1.741) 1.818 2.490 ( -3.076 0.000 1.823) 3.576 2.492 ( -3.405 0.000 2.466) 4.204 2.562 ( -3.616 0.000 2.403) 4.342 2.593 ( -2.677 0.000 -0.025) 2.677 2.615 ( 0.425 0.000 0.813) 0.917 2.677 ( 3.130 0.000 -5.842) 6.628 2.716 ( -0.464 0.000 2.480) 2.523 2.724 ( -1.966 0.000 4.118) 4.563 2.756 ( -2.138 0.000 -3.193) 3.843 2.812 ( -0.885 0.000 -3.234) 3.353 2.850 ( -1.809 0.000 0.948) 2.043 2.881 ( -4.227 0.000 -2.683) 5.007 2.923 ( -2.812 0.000 1.095) 3.018 2.929 ( -4.474 0.000 1.163) 4.622 2.972 ( -3.074 0.000 -2.218) 3.791 2.981 ( -6.457 0.000 -0.111) 6.458 3.014 ( -3.986 0.000 0.292) 3.996 3.031 ( -3.022 0.000 -2.638) 4.012 3.103 ( -3.535 0.000 0.663) 3.596 3.111 ( -0.819 0.000 0.686) 1.068 3.126 ( 0.630 0.000 1.946) 2.046 3.167 ( 0.079 0.000 -0.538) 0.544 3.193 ( 0.931 0.000 0.766) 1.205 3.198 ( -0.201 0.000 0.180) 0.269 3.219 ( 1.668 0.000 -2.501) 3.006 3.222 ( -1.559 0.000 -1.260) 2.005 3.298 ( 1.502 0.000 1.524) 2.140 3.299 ( -3.204 0.000 1.373) 3.486 3.381 ( 0.512 0.000 0.544) 0.747 3.399 ( -2.967 0.000 0.697) 3.048 3.417 ( 1.681 0.000 4.812) 5.098 3.440 ( -0.567 0.000 1.765) 1.854 3.502 ( -1.437 0.000 -2.924) 3.258 3.504 ( -2.337 0.000 -2.093) 3.137 3.545 ( 5.396 0.000 0.703) 5.441 3.545 ( 5.344 0.000 0.843) 5.411 3.585 ( 0.362 0.000 0.596) 0.697 3.596 ( 2.629 0.000 0.479) 2.672 3.700 ( 1.346 0.000 0.317) 1.383 3.702 ( 2.081 0.000 2.672) 3.387 3.705 ( -1.566 0.000 0.156) 1.573 3.708 ( 2.918 0.000 3.231) 4.354 3.763 ( 2.270 0.000 -0.660) 2.364 3.772 ( -4.740 0.000 -2.555) 5.385 3.788 ( -5.764 0.000 -0.561) 5.792 3.840 ( -2.739 0.000 -4.056) 4.894 3.878 ( 1.197 0.000 1.946) 2.285 3.923 ( 2.078 0.000 -2.866) 3.540 3.947 ( -6.016 0.000 5.288) 8.009 3.954 ( 2.086 0.000 0.981) 2.305 3.958 ( 4.624 0.000 1.331) 4.812 4.053 ( -4.053 0.000 -5.521) 6.849 4.182 ( -3.668 0.000 0.399) 3.689 4.217 ( -2.231 0.000 -2.398) 3.275 4.251 ( 2.630 0.000 2.663) 3.742 4.259 ( 4.216 0.000 2.821) 5.072 4.321 ( 1.207 0.000 -3.391) 3.599 4.333 ( -0.445 0.000 -4.218) 4.241 4.359 ( -4.861 0.000 2.072) 5.284 4.387 ( -4.864 0.000 -0.894) 4.946 4.439 ( -1.807 0.000 3.517) 3.954 4.491 ( -1.635 0.000 -3.096) 3.501 4.494 ( -1.853 0.000 -1.070) 2.140 4.524 ( 0.466 0.000 -4.205) 4.231 4.583 ( 3.396 0.000 4.085) 5.312 4.595 ( -1.495 0.000 -0.187) 1.507 4.608 ( -0.231 0.000 2.412) 2.423 4.678 ( 5.443 0.000 -0.889) 5.515 4.721 ( 3.654 0.000 -1.209) 3.849 4.738 ( 1.560 0.000 -1.848) 2.419 4.784 ( -0.061 0.000 3.274) 3.274 4.859 ( -2.173 0.000 -4.485) 4.984 4.890 ( -1.569 0.000 3.589) 3.917 4.933 ( -3.107 0.000 -1.881) 3.632 4.984 ( 2.323 0.000 4.045) 4.665 5.023 ( 2.403 0.000 -0.126) 2.406 5.049 ( 1.341 0.000 1.880) 2.309 5.052 ( -0.436 0.000 1.670) 1.726 5.082 ( -2.022 0.000 3.119) 3.717 5.123 ( 2.103 0.000 0.363) 2.134 5.206 ( -1.787 0.000 -1.155) 2.128 5.229 ( -4.634 0.000 -4.113) 6.196 5.236 ( -4.285 0.000 0.220) 4.290 5.253 ( -1.737 0.000 -2.183) 2.790 5.336 ( -7.218 0.000 0.485) 7.234 5.357 ( -5.319 0.000 -0.208) 5.323 5.379 ( -0.560 0.000 0.417) 0.698 5.428 ( -0.590 0.000 -2.694) 2.758 5.495 ( -3.264 0.000 1.438) 3.567 5.503 ( -0.738 0.000 0.051) 0.740 5.528 ( -2.963 0.000 0.311) 2.979 5.541 ( -0.267 0.000 -0.801) 0.844 5.594 ( -3.147 0.000 1.827) 3.638 5.641 ( -5.434 0.000 -3.088) 6.250 5.691 ( -5.248 0.000 2.598) 5.856 5.727 ( -5.964 0.000 -0.528) 5.988 5.798 ( -4.096 0.000 0.121) 4.098 5.804 ( -3.324 0.000 -0.264) 3.334 5.926 ( 2.151 0.000 1.979) 2.923 5.967 ( 3.682 0.000 -2.672) 4.549 5.992 ( 1.988 0.000 3.991) 4.459 6.044 ( 3.145 0.000 -0.344) 3.164 6.152 ( 2.704 0.000 -2.275) 3.534 6.153 ( 2.977 0.000 -1.353) 3.269 6.284 ( -0.151 0.000 3.117) 3.120 6.323 ( -0.893 0.000 -1.335) 1.606 6.581 ( 4.728 0.000 -0.472) 4.751 6.594 ( 2.342 0.000 -1.464) 2.762 6.727 ( 4.525 0.000 4.208) 6.180 6.808 ( 3.045 0.000 -4.531) 5.459 6.961 ( 4.282 0.000 0.456) 4.307 6.969 ( 6.033 0.000 -0.242) 6.037 6.989 ( 4.073 0.000 2.677) 4.874 7.055 ( 2.744 0.000 -4.795) 5.525 7.882 ( 1.836 0.000 3.231) 3.716 7.949 ( 3.725 0.000 -3.301) 4.977 7.975 ( -0.976 0.000 7.849) 7.909 8.054 ( 4.574 0.000 1.472) 4.805 8.127 ( 1.849 0.000 -4.552) 4.913 8.165 ( 6.740 0.000 -5.765) 8.870 8.270 ( 0.326 0.000 2.774) 2.793 8.338 ( 2.104 0.000 -4.559) 5.021 8.381 ( -2.324 0.000 3.555) 4.247 8.398 ( -3.427 0.000 4.696) 5.813 8.433 ( 1.055 0.000 -1.660) 1.967 8.483 ( -1.614 0.000 -4.826) 5.088 8.841 ( 4.724 0.000 7.897) 9.202 8.947 ( 7.707 0.000 -3.700) 8.549 9.116 ( -0.949 0.000 1.197) 1.528 9.158 ( 0.466 0.000 -2.706) 2.746 9.396 ( -2.718 0.000 3.529) 4.454 9.412 ( -10.787 0.000 8.018) 13.440 9.501 ( -7.195 0.000 -2.430) 7.594 9.577 ( -14.313 0.000 -4.843) 15.110 9.903 ( -5.182 0.000 0.001) 5.182 9.908 ( -4.052 0.000 -0.441) 4.076 10.000 ( -5.985 0.000 2.361) 6.433 10.042 ( -7.987 0.000 -1.989) 8.231 13.580 ( 5.621 0.000 0.382) 5.634 13.591 ( 4.202 0.000 -0.709) 4.261 13.675 ( 1.532 0.000 1.219) 1.958 13.701 ( 1.556 0.000 -1.367) 2.071 13.770 ( 1.505 0.000 0.692) 1.656 13.798 ( 3.031 0.000 -1.723) 3.486 13.841 ( 4.397 0.000 1.030) 4.516 13.870 ( 2.157 0.000 -2.047) 2.974 13.908 ( 4.176 0.000 4.729) 6.309 13.990 ( 3.538 0.000 -4.054) 5.381 14.313 ( 4.599 0.000 4.937) 6.747 14.398 ( 8.510 0.000 -4.040) 9.420 14.466 ( 7.521 0.000 0.018) 7.521 14.476 ( 0.203 0.000 -0.755) 0.782 14.714 ( 9.960 0.000 11.793) 15.436 14.998 ( 8.116 0.000 -20.094) 21.671 15.321 ( 2.077 0.000 2.625) 3.348 15.377 ( 0.560 0.000 -3.292) 3.339 15.684 ( -7.121 0.000 10.655) 12.815 15.718 ( -8.230 0.000 2.519) 8.607 15.765 ( -8.293 0.000 -2.547) 8.675 15.791 ( -7.650 0.000 -2.581) 8.074 15.872 ( -6.859 0.000 1.270) 6.976 15.893 ( -8.286 0.000 -0.786) 8.323 ======================= Grid point 48 (19/30) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 15.145 0.000 3.496) 15.543 1.215 ( 14.629 0.000 3.625) 15.072 1.275 ( 13.201 0.000 -3.641) 13.693 1.365 ( 11.437 0.000 -8.517) 14.260 1.451 ( -1.075 0.000 4.408) 4.537 1.520 ( -2.719 0.000 -2.864) 3.949 1.635 ( -3.468 0.000 3.534) 4.952 1.639 ( -1.763 0.000 4.863) 5.172 1.692 ( -5.037 0.000 -1.751) 5.332 1.703 ( -10.886 0.000 -0.959) 10.928 1.744 ( -8.592 0.000 0.255) 8.596 1.792 ( -7.643 0.000 -4.346) 8.792 2.052 ( 1.985 0.000 0.234) 1.999 2.059 ( 5.827 0.000 1.030) 5.917 2.082 ( 7.227 0.000 1.219) 7.329 2.105 ( 8.623 0.000 -1.772) 8.804 2.122 ( -3.412 0.000 0.487) 3.446 2.144 ( 11.548 0.000 1.040) 11.595 2.164 ( -3.258 0.000 -0.975) 3.400 2.185 ( 4.004 0.000 0.225) 4.010 2.239 ( 6.327 0.000 0.068) 6.327 2.267 ( 5.475 0.000 -1.078) 5.580 2.296 ( 5.190 0.000 0.534) 5.218 2.322 ( 4.369 0.000 -1.439) 4.600 2.333 ( 5.467 0.000 2.496) 6.010 2.404 ( 1.810 0.000 -4.213) 4.585 2.411 ( 1.697 0.000 3.320) 3.729 2.435 ( 3.509 0.000 -0.233) 3.517 2.450 ( 3.320 0.000 -1.014) 3.472 2.468 ( 5.985 0.000 -3.006) 6.697 2.490 ( 4.062 0.000 3.697) 5.493 2.508 ( 4.692 0.000 2.607) 5.367 2.521 ( -1.126 0.000 2.728) 2.951 2.552 ( -0.779 0.000 -0.533) 0.944 2.626 ( 0.187 0.000 3.122) 3.128 2.680 ( 0.341 0.000 3.862) 3.877 2.702 ( -3.210 0.000 -2.898) 4.325 2.737 ( 1.390 0.000 0.167) 1.400 2.742 ( -0.447 0.000 -0.641) 0.782 2.761 ( -3.656 0.000 -4.658) 5.921 2.768 ( -5.394 0.000 -0.833) 5.458 2.788 ( -4.475 0.000 -3.598) 5.742 2.842 ( -4.693 0.000 1.157) 4.833 2.866 ( -2.105 0.000 3.443) 4.036 2.875 ( -4.944 0.000 -1.927) 5.307 2.925 ( -2.743 0.000 -0.447) 2.779 2.945 ( -4.610 0.000 -1.259) 4.779 2.946 ( -1.035 0.000 -4.605) 4.720 3.082 ( 0.854 0.000 4.221) 4.306 3.129 ( 1.954 0.000 -0.099) 1.957 3.151 ( 0.514 0.000 2.584) 2.634 3.167 ( -1.655 0.000 -0.109) 1.659 3.171 ( -2.435 0.000 -0.319) 2.456 3.190 ( 0.266 0.000 0.436) 0.511 3.195 ( -0.161 0.000 0.522) 0.546 3.224 ( -0.455 0.000 -4.905) 4.926 3.248 ( -2.919 0.000 1.389) 3.232 3.253 ( -4.148 0.000 0.381) 4.166 3.279 ( -7.278 0.000 3.070) 7.899 3.364 ( -5.664 0.000 -4.139) 7.015 3.423 ( -0.712 0.000 2.929) 3.014 3.428 ( -0.078 0.000 0.420) 0.428 3.460 ( -5.077 0.000 -1.202) 5.218 3.476 ( -1.860 0.000 -1.908) 2.665 3.593 ( 5.903 0.000 -0.931) 5.976 3.616 ( 1.599 0.000 -2.453) 2.928 3.642 ( 3.672 0.000 -0.850) 3.770 3.642 ( 2.595 0.000 -0.119) 2.598 3.669 ( 1.875 0.000 1.432) 2.359 3.697 ( -1.141 0.000 -1.003) 1.519 3.701 ( 1.318 0.000 2.779) 3.076 3.744 ( 1.058 0.000 -1.124) 1.544 3.751 ( 0.413 0.000 4.250) 4.270 3.795 ( 2.293 0.000 -0.005) 2.293 3.826 ( 3.632 0.000 -1.477) 3.921 3.829 ( 0.465 0.000 -1.825) 1.883 3.868 ( -2.102 0.000 3.481) 4.067 3.906 ( 1.012 0.000 2.009) 2.250 3.915 ( -4.949 0.000 -0.589) 4.983 3.950 ( -1.075 0.000 -2.831) 3.028 4.018 ( 1.512 0.000 3.181) 3.522 4.047 ( 3.213 0.000 -1.487) 3.540 4.156 ( 0.663 0.000 -0.557) 0.866 4.177 ( -2.357 0.000 0.143) 2.362 4.233 ( -1.230 0.000 0.425) 1.301 4.255 ( -4.528 0.000 -0.797) 4.598 4.304 ( 0.683 0.000 0.620) 0.922 4.313 ( -2.054 0.000 -1.613) 2.612 4.357 ( -0.355 0.000 2.604) 2.628 4.367 ( -0.109 0.000 1.252) 1.257 4.414 ( -0.233 0.000 2.646) 2.656 4.421 ( -3.723 0.000 -0.226) 3.730 4.475 ( 1.985 0.000 0.690) 2.101 4.496 ( -2.733 0.000 -2.572) 3.753 4.548 ( -3.167 0.000 1.770) 3.629 4.618 ( 2.601 0.000 -5.265) 5.873 4.652 ( 1.207 0.000 4.225) 4.394 4.741 ( -0.360 0.000 -3.185) 3.205 4.767 ( 0.247 0.000 -0.229) 0.337 4.769 ( -1.665 0.000 0.910) 1.897 4.785 ( 3.446 0.000 -2.564) 4.296 4.816 ( -3.219 0.000 -1.585) 3.588 4.850 ( -0.948 0.000 1.234) 1.556 4.911 ( 0.142 0.000 -2.292) 2.297 4.992 ( 2.241 0.000 1.167) 2.527 5.004 ( -1.799 0.000 1.062) 2.089 5.054 ( 0.932 0.000 1.203) 1.522 5.074 ( 2.348 0.000 -0.551) 2.412 5.124 ( 2.312 0.000 1.562) 2.790 5.149 ( -2.658 0.000 -2.174) 3.434 5.160 ( 0.166 0.000 0.840) 0.857 5.175 ( -2.403 0.000 0.985) 2.597 5.191 ( -0.982 0.000 0.099) 0.987 5.221 ( -2.866 0.000 2.997) 4.147 5.225 ( -1.657 0.000 -1.948) 2.557 5.264 ( -3.728 0.000 -1.590) 4.053 5.382 ( -0.049 0.000 2.234) 2.234 5.412 ( -3.617 0.000 2.376) 4.328 5.424 ( -1.038 0.000 -1.037) 1.468 5.445 ( -2.222 0.000 -1.710) 2.804 5.485 ( -1.687 0.000 0.827) 1.879 5.532 ( -0.535 0.000 -3.911) 3.948 5.588 ( 1.225 0.000 0.063) 1.226 5.597 ( 0.114 0.000 -0.854) 0.861 5.602 ( -6.687 0.000 0.527) 6.708 5.607 ( -2.668 0.000 0.183) 2.674 5.700 ( -4.614 0.000 0.653) 4.660 5.711 ( -4.990 0.000 -0.601) 5.026 5.983 ( 3.035 0.000 3.684) 4.773 6.024 ( 1.026 0.000 5.030) 5.134 6.053 ( 4.253 0.000 -3.670) 5.617 6.103 ( 2.203 0.000 -2.653) 3.449 6.192 ( 1.864 0.000 0.106) 1.867 6.214 ( 3.127 0.000 -1.525) 3.479 6.268 ( -1.406 0.000 2.398) 2.780 6.303 ( -1.367 0.000 -1.399) 1.956 6.664 ( 4.949 0.000 0.294) 4.958 6.687 ( 6.014 0.000 -2.469) 6.501 6.803 ( 2.452 0.000 1.745) 3.010 6.837 ( -0.825 0.000 -2.152) 2.305 7.010 ( 1.683 0.000 2.743) 3.218 7.052 ( 1.484 0.000 2.408) 2.828 7.058 ( 3.074 0.000 -2.232) 3.799 7.091 ( 1.382 0.000 -1.610) 2.122 7.909 ( 1.071 0.000 4.375) 4.504 7.953 ( -1.259 0.000 6.505) 6.626 8.010 ( 2.427 0.000 -6.037) 6.506 8.081 ( -1.244 0.000 -7.043) 7.152 8.179 ( 3.521 0.000 3.040) 4.651 8.274 ( -0.416 0.000 4.563) 4.581 8.278 ( 4.843 0.000 -6.229) 7.890 8.341 ( -0.859 0.000 6.415) 6.472 8.366 ( -0.948 0.000 6.209) 6.281 8.370 ( 0.623 0.000 -5.630) 5.665 8.442 ( 0.251 0.000 -4.427) 4.434 8.465 ( -0.521 0.000 -5.270) 5.296 8.945 ( 5.445 0.000 9.016) 10.533 9.079 ( 5.556 0.000 -5.087) 7.533 9.084 ( -2.135 0.000 5.289) 5.704 9.162 ( -0.015 0.000 -3.216) 3.216 9.269 ( -3.603 0.000 4.024) 5.402 9.330 ( -3.680 0.000 -1.575) 4.003 9.373 ( -6.364 0.000 -1.166) 6.470 9.380 ( -6.030 0.000 -2.519) 6.535 9.822 ( -2.877 0.000 0.781) 2.982 9.838 ( -2.707 0.000 -0.906) 2.855 9.886 ( -5.237 0.000 0.504) 5.261 9.893 ( -6.707 0.000 -0.322) 6.715 13.678 ( 3.925 0.000 0.341) 3.940 13.682 ( 3.455 0.000 0.012) 3.455 13.701 ( 1.156 0.000 0.861) 1.441 13.725 ( 0.637 0.000 -1.863) 1.969 13.801 ( 3.584 0.000 1.598) 3.924 13.833 ( 1.729 0.000 -2.290) 2.869 13.915 ( 1.173 0.000 1.013) 1.550 13.917 ( 2.226 0.000 0.424) 2.266 14.018 ( 6.575 0.000 3.002) 7.228 14.080 ( 5.278 0.000 -3.482) 6.323 14.263 ( -5.063 0.000 1.238) 5.212 14.291 ( -8.314 0.000 -1.608) 8.468 14.687 ( 11.888 0.000 1.253) 11.953 14.724 ( 14.404 0.000 -2.244) 14.577 14.868 ( 4.557 0.000 9.681) 10.699 15.067 ( -0.949 0.000 -11.945) 11.982 15.370 ( 3.253 0.000 1.090) 3.431 15.395 ( 1.437 0.000 -1.480) 2.063 15.560 ( -7.516 0.000 2.116) 7.809 15.597 ( -8.457 0.000 -1.748) 8.636 15.602 ( -1.350 0.000 5.982) 6.132 15.675 ( -4.120 0.000 -2.344) 4.740 15.739 ( -6.646 0.000 0.274) 6.652 15.744 ( -6.738 0.000 -0.229) 6.742 ======================= Grid point 49 (20/30) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( -5.133 0.000 0.934) 5.217 1.411 ( 5.133 0.000 0.934) 5.217 1.423 ( -9.711 0.000 -0.258) 9.715 1.423 ( 9.711 0.000 -0.258) 9.715 1.531 ( -8.725 0.000 -0.323) 8.731 1.531 ( 8.725 0.000 -0.323) 8.731 1.545 ( -6.058 0.000 -1.882) 6.344 1.545 ( 6.058 0.000 -1.882) 6.344 1.604 ( -5.649 0.000 1.966) 5.981 1.604 ( 5.649 0.000 1.966) 5.981 1.631 ( -3.203 0.000 -0.582) 3.255 1.631 ( 3.203 0.000 -0.582) 3.255 2.082 ( -1.223 0.000 -0.978) 1.566 2.082 ( 1.223 0.000 -0.978) 1.566 2.086 ( -2.744 0.000 -0.868) 2.878 2.086 ( 2.744 0.000 -0.868) 2.878 2.198 ( -2.704 0.000 1.343) 3.019 2.198 ( 2.704 0.000 1.343) 3.019 2.226 ( -2.310 0.000 -2.543) 3.435 2.226 ( 2.310 0.000 -2.543) 3.435 2.344 ( -3.363 0.000 1.949) 3.887 2.344 ( 3.363 0.000 1.949) 3.887 2.354 ( -2.657 0.000 1.399) 3.002 2.354 ( 2.657 0.000 1.399) 3.002 2.383 ( -2.858 0.000 2.342) 3.695 2.383 ( 2.858 0.000 2.342) 3.695 2.434 ( -2.027 0.000 -2.971) 3.596 2.434 ( 2.027 0.000 -2.971) 3.596 2.537 ( -1.829 0.000 2.091) 2.778 2.537 ( 1.829 0.000 2.091) 2.778 2.546 ( -3.004 0.000 -0.156) 3.008 2.546 ( 3.004 0.000 -0.156) 3.008 2.630 ( -7.398 0.000 3.046) 8.001 2.630 ( 7.398 0.000 3.046) 8.001 2.636 ( -6.638 0.000 0.676) 6.672 2.636 ( 6.638 0.000 0.676) 6.672 2.705 ( -3.647 0.000 -2.209) 4.264 2.705 ( 3.647 0.000 -2.209) 4.264 2.714 ( -3.123 0.000 0.965) 3.269 2.714 ( 3.123 0.000 0.965) 3.269 2.724 ( -7.067 0.000 -3.609) 7.935 2.724 ( 7.067 0.000 -3.609) 7.935 2.763 ( -1.055 0.000 -3.847) 3.989 2.763 ( 1.055 0.000 -3.847) 3.989 2.890 ( -2.248 0.000 2.699) 3.512 2.890 ( 2.248 0.000 2.699) 3.512 2.922 ( -3.069 0.000 -0.398) 3.095 2.922 ( 3.069 0.000 -0.398) 3.095 3.105 ( -2.258 0.000 4.767) 5.275 3.105 ( 2.258 0.000 4.767) 5.275 3.146 ( -2.331 0.000 1.036) 2.551 3.146 ( 2.331 0.000 1.036) 2.551 3.157 ( -1.058 0.000 2.364) 2.590 3.157 ( 1.058 0.000 2.364) 2.590 3.205 ( -1.084 0.000 -0.032) 1.084 3.205 ( 1.084 0.000 -0.032) 1.084 3.222 ( -2.162 0.000 -0.280) 2.180 3.222 ( 2.162 0.000 -0.280) 2.180 3.254 ( -3.920 0.000 -6.000) 7.166 3.254 ( 3.920 0.000 -6.000) 7.166 3.415 ( -0.751 0.000 -0.217) 0.781 3.415 ( 0.751 0.000 -0.217) 0.781 3.435 ( -1.348 0.000 -1.644) 2.126 3.435 ( 1.348 0.000 -1.644) 2.126 3.664 ( -1.044 0.000 -0.364) 1.105 3.664 ( 1.044 0.000 -0.364) 1.105 3.677 ( -0.472 0.000 -1.215) 1.303 3.677 ( 0.472 0.000 -1.215) 1.303 3.710 ( -2.060 0.000 0.518) 2.124 3.710 ( 2.060 0.000 0.518) 2.124 3.715 ( -4.524 0.000 -0.580) 4.561 3.715 ( 4.524 0.000 -0.580) 4.561 3.780 ( -3.997 0.000 2.601) 4.769 3.780 ( 3.997 0.000 2.601) 4.769 3.822 ( -3.098 0.000 -1.903) 3.636 3.822 ( 3.098 0.000 -1.903) 3.636 3.896 ( -2.003 0.000 0.323) 2.029 3.896 ( 2.003 0.000 0.323) 2.029 3.904 ( -3.120 0.000 -0.740) 3.206 3.904 ( 3.120 0.000 -0.740) 3.206 4.094 ( -5.753 0.000 2.146) 6.140 4.094 ( 5.753 0.000 2.146) 6.140 4.114 ( -3.595 0.000 -0.054) 3.595 4.114 ( 3.595 0.000 -0.054) 3.595 4.259 ( -2.551 0.000 -0.378) 2.579 4.259 ( 2.551 0.000 -0.378) 2.579 4.264 ( -3.676 0.000 -1.130) 3.846 4.264 ( 3.676 0.000 -1.130) 3.846 4.353 ( -2.262 0.000 1.420) 2.671 4.353 ( 2.262 0.000 1.420) 2.671 4.373 ( -2.733 0.000 -1.059) 2.931 4.373 ( 2.733 0.000 -1.059) 2.931 4.520 ( -0.886 0.000 7.029) 7.084 4.520 ( 0.886 0.000 7.029) 7.084 4.573 ( -8.800 0.000 2.669) 9.195 4.573 ( 8.800 0.000 2.669) 9.195 4.700 ( -4.561 0.000 -1.040) 4.678 4.700 ( 4.561 0.000 -1.040) 4.678 4.717 ( -1.492 0.000 -4.257) 4.511 4.717 ( 1.492 0.000 -4.257) 4.511 4.833 ( -1.595 0.000 -1.538) 2.216 4.833 ( 1.595 0.000 -1.538) 2.216 4.862 ( -3.837 0.000 -4.942) 6.257 4.862 ( 3.837 0.000 -4.942) 6.257 5.060 ( -2.782 0.000 1.182) 3.023 5.060 ( 2.782 0.000 1.182) 3.023 5.060 ( -4.705 0.000 1.912) 5.079 5.060 ( 4.705 0.000 1.912) 5.079 5.132 ( -2.526 0.000 -1.167) 2.783 5.132 ( 2.526 0.000 -1.167) 2.783 5.134 ( -2.163 0.000 -1.686) 2.742 5.134 ( 2.163 0.000 -1.686) 2.742 5.191 ( -2.079 0.000 2.188) 3.018 5.191 ( 2.079 0.000 2.188) 3.018 5.216 ( -1.009 0.000 -0.462) 1.110 5.216 ( 1.009 0.000 -0.462) 1.110 5.379 ( -0.649 0.000 3.771) 3.826 5.379 ( 0.649 0.000 3.771) 3.826 5.436 ( -2.094 0.000 -1.068) 2.351 5.436 ( 2.094 0.000 -1.068) 2.351 5.479 ( -3.430 0.000 2.508) 4.249 5.479 ( 3.430 0.000 2.508) 4.249 5.551 ( -2.535 0.000 -3.668) 4.459 5.551 ( 2.535 0.000 -3.668) 4.459 5.632 ( -2.723 0.000 -0.121) 2.725 5.632 ( 2.723 0.000 -0.121) 2.725 5.637 ( -2.998 0.000 -0.878) 3.124 5.637 ( 2.998 0.000 -0.878) 3.124 6.024 ( -1.080 0.000 4.870) 4.989 6.024 ( 1.080 0.000 4.870) 4.989 6.110 ( -1.442 0.000 -4.169) 4.412 6.110 ( 1.442 0.000 -4.169) 4.412 6.232 ( -2.169 0.000 2.139) 3.047 6.232 ( 2.169 0.000 2.139) 3.047 6.268 ( -2.329 0.000 -1.586) 2.818 6.268 ( 2.329 0.000 -1.586) 2.818 6.771 ( -5.380 0.000 0.196) 5.383 6.771 ( 5.380 0.000 0.196) 5.383 6.790 ( -3.787 0.000 -1.976) 4.272 6.790 ( 3.787 0.000 -1.976) 4.272 7.045 ( -1.724 0.000 3.484) 3.887 7.045 ( 1.724 0.000 3.484) 3.887 7.097 ( -0.977 0.000 -2.124) 2.338 7.097 ( 0.977 0.000 -2.124) 2.338 7.929 ( -1.125 0.000 5.259) 5.377 7.929 ( 1.125 0.000 5.259) 5.377 8.048 ( -1.794 0.000 -7.579) 7.788 8.048 ( 1.794 0.000 -7.579) 7.788 8.241 ( -2.786 0.000 4.892) 5.630 8.241 ( 2.786 0.000 4.892) 5.630 8.348 ( -0.993 0.000 6.731) 6.804 8.348 ( 0.993 0.000 6.731) 6.804 8.350 ( -2.581 0.000 -6.170) 6.688 8.350 ( 2.581 0.000 -6.170) 6.688 8.454 ( -0.760 0.000 -5.315) 5.369 8.454 ( 0.760 0.000 -5.315) 5.369 9.032 ( -3.486 0.000 8.182) 8.894 9.032 ( 3.486 0.000 8.182) 8.894 9.148 ( -1.762 0.000 -3.953) 4.328 9.148 ( 1.762 0.000 -3.953) 4.328 9.272 ( -3.428 0.000 1.041) 3.583 9.272 ( 3.428 0.000 1.041) 3.583 9.308 ( -1.753 0.000 -2.951) 3.432 9.308 ( 1.753 0.000 -2.951) 3.432 9.808 ( -1.813 0.000 0.706) 1.945 9.808 ( 1.813 0.000 0.706) 1.945 9.821 ( -1.205 0.000 -0.582) 1.339 9.821 ( 1.205 0.000 -0.582) 1.339 13.715 ( -0.080 0.000 0.033) 0.086 13.715 ( 0.080 0.000 0.033) 0.086 13.718 ( -1.065 0.000 -0.283) 1.102 13.718 ( 1.065 0.000 -0.283) 1.102 13.889 ( -3.337 0.000 0.831) 3.439 13.889 ( 3.337 0.000 0.831) 3.440 13.897 ( -4.281 0.000 0.095) 4.282 13.897 ( 4.281 0.000 0.095) 4.282 14.145 ( -6.804 0.000 0.926) 6.867 14.145 ( 6.804 0.000 0.926) 6.867 14.174 ( -4.411 0.000 -2.019) 4.851 14.174 ( 4.411 0.000 -2.019) 4.851 14.862 ( -5.304 0.000 5.018) 7.302 14.862 ( 5.304 0.000 5.018) 7.302 14.962 ( -9.622 0.000 -5.369) 11.019 14.962 ( 9.622 0.000 -5.369) 11.019 15.446 ( -4.211 0.000 0.592) 4.252 15.446 ( 4.211 0.000 0.592) 4.252 15.456 ( -5.934 0.000 -0.501) 5.955 15.456 ( 5.934 0.000 -0.501) 5.955 15.632 ( -4.063 0.000 1.486) 4.326 15.632 ( 4.063 0.000 1.486) 4.326 15.654 ( -2.111 0.000 -0.853) 2.277 15.654 ( 2.111 0.000 -0.853) 2.277 ======================= Grid point 54 (21/30) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 0.000 17.437 12.212) 21.288 0.649 ( 0.000 16.802 13.965) 21.847 0.843 ( 0.000 11.933 -13.841) 18.275 0.865 ( 0.000 15.109 -7.916) 17.057 0.954 ( 0.000 19.117 17.297) 25.781 1.332 ( 0.000 -10.854 14.833) 18.380 1.336 ( 0.000 2.638 -8.433) 8.836 1.395 ( 0.000 6.131 10.028) 11.753 1.474 ( 0.000 -4.018 -1.617) 4.331 1.496 ( 0.000 -13.521 4.214) 14.163 1.560 ( 0.000 3.367 -2.350) 4.106 1.606 ( 0.000 -5.915 -6.479) 8.773 1.623 ( 0.000 -3.933 -8.185) 9.081 1.692 ( 0.000 -3.111 0.295) 3.125 1.748 ( 0.000 3.838 -9.638) 10.374 1.752 ( 0.000 -4.153 -5.594) 6.967 1.968 ( 0.000 -4.977 7.585) 9.072 2.019 ( 0.000 0.608 -6.630) 6.658 2.045 ( 0.000 -1.792 -8.306) 8.497 2.090 ( 0.000 -4.641 -5.179) 6.954 2.245 ( 0.000 -2.042 5.010) 5.410 2.292 ( 0.000 -3.201 0.933) 3.334 2.308 ( 0.000 -0.227 -0.940) 0.967 2.310 ( 0.000 0.779 -1.026) 1.288 2.377 ( 0.000 1.326 0.671) 1.486 2.395 ( 0.000 -0.793 -0.836) 1.152 2.399 ( 0.000 1.043 1.971) 2.230 2.444 ( 0.000 -0.016 -3.361) 3.361 2.461 ( 0.000 -0.420 2.238) 2.277 2.521 ( 0.000 -0.397 -3.201) 3.226 2.546 ( 0.000 -3.997 5.422) 6.736 2.597 ( 0.000 3.063 1.884) 3.596 2.614 ( 0.000 3.142 0.558) 3.191 2.645 ( 0.000 2.038 1.376) 2.460 2.680 ( 0.000 1.833 -2.151) 2.826 2.717 ( 0.000 2.408 -4.116) 4.769 2.793 ( 0.000 -0.652 6.207) 6.241 2.824 ( 0.000 1.390 1.074) 1.757 2.837 ( 0.000 0.446 -0.866) 0.974 2.850 ( 0.000 -0.125 1.194) 1.201 2.860 ( 0.000 -0.853 -1.976) 2.152 2.901 ( 0.000 -2.019 -2.091) 2.906 2.968 ( 0.000 1.527 2.976) 3.345 2.970 ( 0.000 -0.524 3.345) 3.386 3.011 ( 0.000 -3.707 4.619) 5.922 3.017 ( 0.000 -2.090 1.057) 2.342 3.032 ( 0.000 -1.227 -2.633) 2.905 3.047 ( 0.000 -1.512 2.441) 2.872 3.119 ( 0.000 0.582 -2.434) 2.502 3.141 ( 0.000 -3.110 1.279) 3.363 3.154 ( 0.000 -1.774 0.339) 1.806 3.155 ( 0.000 -1.706 -3.083) 3.524 3.196 ( 0.000 3.422 -0.485) 3.456 3.206 ( 0.000 2.855 0.095) 2.857 3.263 ( 0.000 -1.973 5.068) 5.439 3.277 ( 0.000 4.441 2.290) 4.997 3.311 ( 0.000 2.225 -2.009) 2.998 3.339 ( 0.000 3.658 1.633) 4.006 3.342 ( 0.000 -0.747 1.092) 1.323 3.375 ( 0.000 -4.812 -3.471) 5.933 3.378 ( 0.000 6.109 -1.422) 6.272 3.401 ( 0.000 -1.412 -0.110) 1.417 3.472 ( 0.000 -2.537 4.205) 4.911 3.496 ( 0.000 0.811 5.547) 5.606 3.553 ( 0.000 -0.949 1.173) 1.509 3.586 ( 0.000 -1.496 -0.791) 1.692 3.622 ( 0.000 0.982 -2.954) 3.113 3.625 ( 0.000 2.990 -1.325) 3.271 3.630 ( 0.000 -0.062 -0.548) 0.551 3.650 ( 0.000 6.719 -3.172) 7.430 3.706 ( 0.000 4.578 -0.019) 4.578 3.727 ( 0.000 2.008 -2.420) 3.144 3.748 ( 0.000 1.376 -4.739) 4.934 3.779 ( 0.000 -1.698 -4.132) 4.467 3.889 ( 0.000 3.159 4.176) 5.236 3.897 ( 0.000 1.583 0.564) 1.680 3.929 ( 0.000 3.798 -0.647) 3.853 3.934 ( 0.000 1.415 -2.415) 2.799 3.968 ( 0.000 1.353 3.680) 3.921 4.012 ( 0.000 3.226 0.075) 3.227 4.018 ( 0.000 0.902 -1.000) 1.346 4.054 ( 0.000 0.128 -3.478) 3.480 4.239 ( 0.000 -2.176 0.652) 2.272 4.259 ( 0.000 -3.951 -0.971) 4.068 4.284 ( 0.000 -0.580 2.546) 2.611 4.335 ( 0.000 -0.845 0.105) 0.852 4.368 ( 0.000 0.945 1.409) 1.697 4.372 ( 0.000 0.342 -0.793) 0.864 4.375 ( 0.000 0.135 -1.418) 1.424 4.378 ( 0.000 -0.372 -0.509) 0.631 4.431 ( 0.000 -11.069 1.765) 11.209 4.458 ( 0.000 -9.436 -0.831) 9.473 4.458 ( 0.000 -0.495 1.875) 1.939 4.487 ( 0.000 2.160 -2.423) 3.246 4.506 ( 0.000 1.344 -0.574) 1.462 4.514 ( 0.000 -1.630 2.748) 3.195 4.535 ( 0.000 -1.908 0.972) 2.141 4.542 ( 0.000 -0.303 -3.247) 3.261 4.646 ( 0.000 -4.652 -0.642) 4.696 4.652 ( 0.000 -2.587 -0.668) 2.671 4.832 ( 0.000 0.333 5.577) 5.587 4.833 ( 0.000 -5.968 0.573) 5.995 4.861 ( 0.000 -6.095 -1.601) 6.302 4.863 ( 0.000 0.365 1.465) 1.510 4.900 ( 0.000 -1.747 2.835) 3.330 4.951 ( 0.000 3.978 -0.083) 3.979 5.013 ( 0.000 -2.231 1.305) 2.585 5.026 ( 0.000 -0.119 0.633) 0.644 5.111 ( 0.000 2.008 0.205) 2.019 5.172 ( 0.000 2.358 -6.311) 6.737 5.213 ( 0.000 -3.368 -0.972) 3.505 5.255 ( 0.000 -4.799 -5.176) 7.059 5.342 ( 0.000 1.989 1.264) 2.356 5.374 ( 0.000 0.242 -1.427) 1.448 5.422 ( 0.000 -0.814 0.842) 1.171 5.440 ( 0.000 -1.444 -0.883) 1.693 5.542 ( 0.000 3.519 1.090) 3.684 5.559 ( 0.000 3.372 -0.166) 3.376 5.568 ( 0.000 3.093 1.092) 3.280 5.609 ( 0.000 2.901 -3.266) 4.369 5.692 ( 0.000 5.848 2.101) 6.214 5.712 ( 0.000 5.812 -0.897) 5.881 5.778 ( 0.000 -1.775 3.228) 3.684 5.794 ( 0.000 0.193 1.635) 1.647 5.816 ( 0.000 2.394 0.252) 2.407 5.845 ( 0.000 2.182 -1.528) 2.664 5.862 ( 0.000 -2.984 -5.692) 6.427 5.866 ( 0.000 2.144 -2.582) 3.356 5.936 ( 0.000 -2.893 0.888) 3.026 5.945 ( 0.000 7.207 1.521) 7.366 5.955 ( 0.000 -1.445 -1.305) 1.947 5.969 ( 0.000 7.810 -1.222) 7.905 6.042 ( 0.000 -2.933 1.081) 3.126 6.058 ( 0.000 -3.283 -0.692) 3.355 6.193 ( 0.000 -2.702 4.022) 4.845 6.228 ( 0.000 -2.032 -0.061) 2.033 6.497 ( 0.000 2.759 1.158) 2.992 6.548 ( 0.000 1.294 -4.582) 4.761 6.652 ( 0.000 -0.930 1.465) 1.735 6.714 ( 0.000 -3.710 -3.770) 5.290 6.747 ( 0.000 -0.172 5.120) 5.123 6.794 ( 0.000 -0.362 0.006) 0.362 6.818 ( 0.000 -4.720 -1.256) 4.884 6.827 ( 0.000 0.029 -3.651) 3.651 7.878 ( 0.000 0.843 4.286) 4.368 7.889 ( 0.000 -0.104 3.920) 3.921 7.920 ( 0.000 4.599 -1.412) 4.811 7.967 ( 0.000 2.526 -4.295) 4.983 8.022 ( 0.000 4.780 7.176) 8.622 8.162 ( 0.000 2.623 -8.125) 8.538 8.230 ( 0.000 -3.171 1.847) 3.670 8.251 ( 0.000 -3.627 0.009) 3.627 8.421 ( 0.000 2.893 1.014) 3.066 8.466 ( 0.000 2.229 -3.870) 4.466 8.557 ( 0.000 -1.202 -1.189) 1.690 8.564 ( 0.000 -1.975 -1.588) 2.535 8.791 ( 0.000 5.750 5.555) 7.995 8.873 ( 0.000 4.331 -1.645) 4.633 9.004 ( 0.000 -2.242 5.925) 6.335 9.106 ( 0.000 -1.778 -4.727) 5.051 9.454 ( 0.000 0.970 10.140) 10.186 9.646 ( 0.000 3.173 -9.774) 10.276 9.699 ( 0.000 -13.825 18.672) 23.233 9.910 ( 0.000 -7.041 -6.100) 9.316 10.066 ( 0.000 2.220 0.737) 2.339 10.075 ( 0.000 1.870 0.014) 1.870 10.143 ( 0.000 -0.806 6.887) 6.934 10.309 ( 0.000 -6.837 -10.027) 12.136 13.558 ( 0.000 0.914 2.955) 3.093 13.577 ( 0.000 1.258 0.033) 1.259 13.653 ( 0.000 -0.931 3.008) 3.149 13.677 ( 0.000 -2.225 0.280) 2.243 13.683 ( 0.000 -2.331 -0.239) 2.343 13.726 ( 0.000 4.196 -0.666) 4.248 13.735 ( 0.000 -1.989 3.531) 4.053 13.737 ( 0.000 2.433 -1.466) 2.841 13.757 ( 0.000 1.810 -4.315) 4.679 13.808 ( 0.000 -1.087 -3.943) 4.091 13.990 ( 0.000 -4.794 1.333) 4.976 14.024 ( 0.000 -5.897 -2.434) 6.379 14.232 ( 0.000 14.274 19.617) 24.261 14.587 ( 0.000 -3.408 8.986) 9.611 14.685 ( 0.000 15.500 -32.885) 36.355 14.755 ( 0.000 3.287 -8.775) 9.371 15.323 ( 0.000 4.260 6.477) 7.752 15.441 ( 0.000 6.235 -6.039) 8.680 15.723 ( 0.000 -13.817 9.385) 16.703 15.819 ( 0.000 -8.104 -3.541) 8.843 15.998 ( 0.000 1.263 2.659) 2.944 16.041 ( 0.000 0.995 -1.921) 2.164 16.047 ( 0.000 -1.299 6.040) 6.178 16.118 ( 0.000 -2.392 -2.258) 3.289 ======================= Grid point 55 (22/30) ======================= q-point: ( 0.12 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 10.875 13.260 9.722) 19.713 0.759 ( 10.594 13.123 12.767) 21.153 0.910 ( 7.864 9.942 -11.231) 16.936 1.011 ( 10.469 9.565 -13.982) 19.915 1.204 ( 21.850 13.210 14.398) 29.312 1.349 ( 4.134 -8.626 10.922) 14.518 1.424 ( 6.989 -2.861 5.892) 9.578 1.488 ( 7.192 1.009 6.877) 10.002 1.510 ( 2.735 -7.919 0.153) 8.379 1.559 ( 4.590 1.080 -2.899) 5.535 1.610 ( 6.430 -4.766 -4.505) 9.184 1.653 ( 5.103 -4.560 -6.810) 9.655 1.696 ( 7.464 4.466 -5.323) 10.198 1.754 ( 6.356 -4.967 -3.182) 8.672 1.795 ( 4.764 -1.507 -4.522) 6.739 1.822 ( 7.077 2.297 -5.419) 9.205 2.001 ( 3.370 -4.947 7.163) 9.335 2.066 ( 3.883 1.224 -4.786) 6.283 2.092 ( 4.048 -1.470 -6.404) 7.717 2.112 ( 1.246 -5.471 -3.583) 6.657 2.198 ( -2.849 0.383 2.915) 4.094 2.261 ( -2.716 0.112 -2.780) 3.888 2.303 ( -0.706 -2.113 1.985) 2.984 2.324 ( 0.318 0.057 -0.445) 0.550 2.375 ( -0.861 2.601 3.276) 4.271 2.387 ( 0.439 -0.658 0.697) 1.055 2.411 ( -0.239 1.671 -1.304) 2.132 2.438 ( -1.584 2.171 -0.239) 2.698 2.450 ( 0.600 -0.066 -1.070) 1.229 2.488 ( -3.187 1.012 -1.613) 3.713 2.513 ( -2.715 -0.003 4.641) 5.377 2.561 ( -2.715 3.379 0.420) 4.355 2.588 ( -0.519 -0.319 -0.521) 0.801 2.655 ( -2.710 2.703 -0.740) 3.898 2.679 ( -3.574 -0.316 -0.309) 3.601 2.717 ( -0.839 -0.150 3.076) 3.192 2.735 ( -4.989 0.299 -4.145) 6.493 2.760 ( 1.348 -0.573 -1.007) 1.778 2.819 ( -2.597 2.029 0.720) 3.373 2.836 ( -0.568 2.026 -0.899) 2.288 2.881 ( -3.466 -3.568 1.448) 5.181 2.897 ( -0.391 1.471 -0.449) 1.587 2.926 ( -3.120 -1.191 3.276) 4.678 2.958 ( -2.122 -3.349 0.271) 3.974 3.001 ( -2.163 0.023 2.308) 3.163 3.007 ( -2.485 -1.733 0.997) 3.189 3.042 ( 2.687 -2.945 1.279) 4.186 3.066 ( 1.502 -1.128 -2.463) 3.098 3.080 ( 0.158 -1.873 -0.578) 1.966 3.097 ( 0.491 -0.602 -0.940) 1.219 3.155 ( -3.240 1.634 0.782) 3.712 3.181 ( 0.615 -0.461 1.910) 2.059 3.194 ( -2.530 0.915 0.271) 2.704 3.203 ( -1.370 0.598 1.496) 2.115 3.233 ( 0.411 -1.610 -2.059) 2.646 3.255 ( -1.017 1.096 -0.021) 1.495 3.290 ( -1.325 0.581 3.865) 4.127 3.326 ( -0.760 0.922 -1.077) 1.608 3.355 ( -0.230 0.641 -1.086) 1.282 3.380 ( 1.177 -0.832 -0.093) 1.444 3.392 ( 0.005 0.679 3.139) 3.212 3.425 ( 0.542 -2.874 -0.676) 3.002 3.477 ( 0.046 -0.977 4.447) 4.554 3.487 ( -1.982 -0.700 4.499) 4.966 3.550 ( -0.181 1.330 1.307) 1.873 3.568 ( -1.015 -1.998 -0.432) 2.282 3.603 ( -1.172 -0.845 -1.993) 2.461 3.615 ( -2.396 2.221 -4.141) 5.275 3.638 ( 1.450 5.918 1.061) 6.185 3.667 ( -0.858 1.577 1.181) 2.149 3.688 ( 2.533 3.145 -4.573) 6.101 3.725 ( 1.442 2.119 -3.810) 4.592 3.762 ( 3.398 1.205 -0.079) 3.606 3.810 ( 2.334 3.456 -1.696) 4.502 3.877 ( -1.123 1.662 -0.031) 2.006 3.896 ( -0.631 2.322 0.384) 2.437 3.906 ( 0.328 1.184 0.410) 1.296 3.941 ( -0.487 1.597 -1.173) 2.040 3.974 ( -0.870 4.061 1.402) 4.383 3.986 ( 0.700 3.239 -0.712) 3.390 4.063 ( 1.014 -1.760 1.305) 2.414 4.106 ( -1.186 -2.519 -2.806) 3.953 4.189 ( -2.708 1.181 0.191) 2.961 4.228 ( -4.752 -1.393 -3.066) 5.824 4.236 ( -3.215 -0.162 1.485) 3.546 4.244 ( -4.427 0.094 0.475) 4.454 4.293 ( -1.986 -3.305 -0.105) 3.858 4.317 ( -2.581 -2.976 -2.719) 4.787 4.396 ( -2.817 -6.928 0.876) 7.530 4.415 ( -0.483 -4.320 0.734) 4.408 4.427 ( -0.247 -1.215 0.506) 1.339 4.455 ( 0.452 -2.841 -0.740) 2.970 4.491 ( 3.168 -1.978 3.129) 4.872 4.502 ( 1.260 0.881 0.453) 1.603 4.531 ( 2.951 1.147 -0.862) 3.281 4.545 ( 1.106 0.286 0.567) 1.275 4.565 ( 3.106 -0.909 -0.788) 3.331 4.577 ( 2.869 -3.424 -1.201) 4.626 4.670 ( 1.628 -1.604 -0.008) 2.285 4.676 ( 2.357 -4.035 -0.635) 4.716 4.804 ( -1.299 -3.355 1.529) 3.910 4.835 ( -0.423 -4.188 -1.327) 4.413 4.859 ( 1.192 -2.459 2.125) 3.462 4.882 ( 0.318 -2.478 -0.646) 2.580 4.923 ( 2.886 1.758 7.257) 8.005 5.001 ( 1.107 0.001 0.576) 1.248 5.013 ( 0.914 -1.137 0.499) 1.542 5.021 ( 0.921 2.160 -0.359) 2.375 5.095 ( -1.698 1.271 -0.472) 2.173 5.114 ( -3.887 0.115 -2.006) 4.375 5.213 ( -2.426 -2.880 -1.606) 4.093 5.249 ( -1.494 -4.120 -5.065) 6.698 5.337 ( -1.866 1.112 0.389) 2.207 5.347 ( -0.639 1.917 -1.001) 2.255 5.419 ( 0.105 -0.189 0.200) 0.294 5.422 ( -1.336 -0.915 -0.265) 1.640 5.495 ( -3.753 3.593 0.799) 5.256 5.517 ( -3.672 3.905 -1.651) 5.609 5.542 ( -2.571 3.232 0.743) 4.196 5.566 ( -3.417 1.558 -1.610) 4.086 5.673 ( -3.331 6.864 2.410) 8.002 5.698 ( -2.454 7.145 -0.489) 7.571 5.721 ( -4.418 0.290 3.278) 5.509 5.742 ( -3.994 -1.337 2.382) 4.839 5.794 ( -5.036 0.805 -3.595) 6.240 5.801 ( -3.396 -2.362 -3.052) 5.141 5.842 ( 0.957 4.011 0.705) 4.184 5.862 ( -1.034 3.477 -0.996) 3.762 5.919 ( -0.156 -0.812 -0.314) 0.884 5.922 ( -0.234 -0.289 -0.360) 0.518 5.976 ( 1.914 2.863 3.136) 4.658 6.015 ( 1.149 1.514 0.785) 2.057 6.068 ( 2.682 -2.276 -1.874) 3.986 6.075 ( 2.168 -2.167 -1.400) 3.370 6.221 ( 1.692 -3.661 3.764) 5.516 6.264 ( 1.248 -4.733 -1.150) 5.028 6.529 ( 3.192 2.473 0.821) 4.120 6.574 ( 1.867 1.302 -3.964) 4.571 6.664 ( 2.472 -0.027 3.400) 4.203 6.744 ( 2.763 -3.146 -5.097) 6.596 6.827 ( 4.370 -2.389 0.645) 5.022 6.831 ( 3.706 -0.704 0.099) 3.774 6.859 ( 4.816 -3.674 0.743) 6.103 6.896 ( 7.009 -1.827 -3.697) 8.132 7.881 ( 1.094 1.621 3.273) 3.813 7.907 ( 1.837 1.475 1.231) 2.658 7.949 ( 2.699 0.993 2.654) 3.913 8.012 ( 3.599 1.517 -1.921) 4.352 8.075 ( 4.075 5.367 3.326) 7.515 8.166 ( 2.281 2.222 -3.310) 4.593 8.269 ( 0.773 0.373 -1.379) 1.624 8.284 ( 2.086 -1.714 -1.446) 3.062 8.416 ( 0.338 0.981 1.765) 2.047 8.443 ( -1.279 1.741 -1.696) 2.747 8.534 ( -1.771 0.291 -0.715) 1.932 8.543 ( -1.102 0.036 -1.719) 2.042 8.812 ( 2.603 2.448 2.739) 4.502 8.837 ( -1.608 5.262 1.384) 5.674 9.042 ( 1.681 -4.509 3.236) 5.799 9.119 ( 0.789 -2.563 -4.242) 5.018 9.436 ( -1.778 0.468 8.729) 8.921 9.576 ( -8.863 -4.760 10.930) 14.855 9.608 ( -4.843 -0.296 -4.126) 6.369 9.799 ( -10.761 -5.511 -8.179) 14.597 10.033 ( -3.847 2.408 0.466) 4.562 10.039 ( -4.247 2.034 0.078) 4.710 10.088 ( -4.626 -0.656 5.102) 6.918 10.187 ( -8.647 -2.071 -5.255) 10.328 13.552 ( 1.478 3.119 1.712) 3.852 13.579 ( 1.156 2.360 -1.125) 2.859 13.635 ( 0.625 -0.284 1.368) 1.531 13.670 ( 0.774 -0.610 -2.066) 2.289 13.719 ( 0.357 -1.016 1.637) 1.960 13.743 ( 2.456 0.923 -0.607) 2.693 13.794 ( 4.089 -2.199 1.693) 4.942 13.816 ( 5.131 1.755 0.730) 5.472 13.833 ( 5.249 0.416 -2.000) 5.632 13.877 ( 5.164 -1.240 -4.400) 6.896 14.093 ( 8.170 -5.216 0.820) 9.728 14.106 ( 9.563 -5.444 -0.941) 11.045 14.339 ( 8.875 7.527 16.033) 19.811 14.591 ( 1.249 -1.637 8.209) 8.463 14.648 ( -2.578 8.299 -12.831) 15.497 14.842 ( 7.023 2.458 -22.095) 23.314 15.330 ( 0.795 3.799 5.765) 6.950 15.438 ( -0.311 5.731 -5.554) 7.987 15.676 ( -4.205 -11.391 10.472) 16.035 15.786 ( -3.347 -7.309 -3.781) 8.884 15.912 ( -7.703 2.107 3.957) 8.912 15.968 ( -7.053 1.227 -1.890) 7.404 15.988 ( -5.513 -0.593 3.233) 6.418 16.038 ( -7.029 -1.164 -1.777) 7.343 ======================= Grid point 56 (23/30) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 15.088 8.617 5.959) 18.369 1.017 ( 15.311 9.481 8.972) 20.120 1.106 ( 11.663 6.952 -8.102) 15.812 1.220 ( 11.364 7.167 -11.954) 17.983 1.450 ( 4.275 -8.289 6.494) 11.364 1.517 ( 2.948 -6.394 1.632) 7.228 1.528 ( 4.318 -8.666 3.076) 10.159 1.539 ( 7.257 3.481 9.555) 12.493 1.692 ( 7.421 -4.019 -7.848) 11.525 1.709 ( 4.765 0.156 -7.372) 8.779 1.780 ( 16.947 3.570 4.274) 17.838 1.796 ( 10.385 2.610 3.643) 11.311 1.861 ( 4.464 -1.882 -2.652) 5.523 1.897 ( 7.619 -2.978 -3.341) 8.836 1.947 ( 10.778 -0.664 -0.320) 10.803 1.984 ( 8.489 3.926 -3.073) 9.844 2.050 ( -0.417 1.745 1.964) 2.660 2.073 ( -0.165 0.748 -0.299) 0.822 2.137 ( 2.362 -0.169 2.621) 3.532 2.172 ( 2.710 0.157 -2.042) 3.397 2.193 ( -0.883 1.144 -0.280) 1.472 2.229 ( 0.092 0.811 -2.468) 2.600 2.279 ( -1.374 0.039 1.715) 2.198 2.303 ( -0.194 3.364 -0.289) 3.382 2.365 ( -0.148 2.982 1.645) 3.409 2.388 ( -0.938 0.616 1.373) 1.773 2.397 ( -0.124 0.913 0.212) 0.945 2.420 ( -0.242 -0.723 0.460) 0.890 2.445 ( -1.043 0.222 -1.877) 2.159 2.456 ( 0.908 4.424 0.548) 4.550 2.483 ( 0.402 0.262 2.746) 2.788 2.519 ( -3.099 1.876 -3.607) 5.112 2.535 ( -3.230 -0.068 -1.234) 3.459 2.581 ( -3.978 2.265 -2.329) 5.136 2.618 ( -1.270 -2.316 2.430) 3.589 2.644 ( -2.697 -1.322 -0.927) 3.144 2.692 ( -2.573 -2.239 -0.133) 3.413 2.736 ( -3.952 -3.640 -3.394) 6.355 2.781 ( -2.431 -0.214 1.086) 2.671 2.798 ( -1.756 3.163 0.393) 3.639 2.816 ( -3.307 -0.643 0.578) 3.418 2.843 ( -3.002 -0.427 -3.350) 4.518 2.895 ( -1.919 -0.091 1.622) 2.515 2.899 ( -2.412 -1.891 0.854) 3.182 2.961 ( -2.494 1.047 2.146) 3.453 2.977 ( -0.517 0.302 -0.062) 0.602 3.033 ( -5.598 -0.373 0.851) 5.675 3.080 ( -2.723 -0.420 -2.585) 3.778 3.087 ( 0.504 -3.334 2.368) 4.120 3.107 ( -0.096 0.300 -0.646) 0.719 3.121 ( 1.187 1.126 -0.040) 1.636 3.146 ( -1.261 2.166 -2.095) 3.267 3.177 ( 0.655 -2.043 0.557) 2.217 3.202 ( -0.219 -0.025 1.323) 1.341 3.206 ( -0.108 -0.280 -1.745) 1.771 3.249 ( -0.899 -1.367 -2.750) 3.200 3.286 ( 1.403 -1.485 0.950) 2.253 3.299 ( -1.390 -1.848 0.655) 2.403 3.336 ( -2.190 -2.174 1.606) 3.479 3.362 ( -4.036 -0.192 1.336) 4.255 3.394 ( -0.657 -2.599 0.339) 2.702 3.412 ( -0.589 -1.911 3.684) 4.192 3.454 ( -0.370 -1.407 -0.540) 1.552 3.495 ( 2.238 -1.340 2.704) 3.757 3.519 ( -3.512 -2.599 2.889) 5.238 3.569 ( -0.079 -5.611 -2.127) 6.001 3.607 ( 3.021 0.224 0.359) 3.050 3.619 ( 1.275 1.664 -0.884) 2.275 3.643 ( -0.706 2.245 1.153) 2.621 3.677 ( -0.242 3.043 -2.247) 3.790 3.725 ( 1.663 2.268 -0.683) 2.894 3.763 ( 1.495 1.508 -1.831) 2.804 3.803 ( -0.411 4.197 1.359) 4.430 3.847 ( 0.611 6.325 1.168) 6.461 3.860 ( -3.800 4.521 -0.673) 5.944 3.869 ( -2.485 2.072 0.775) 3.327 3.893 ( 3.550 -2.530 0.429) 4.380 3.913 ( -0.238 1.796 0.519) 1.884 3.953 ( -0.725 0.024 0.304) 0.786 4.013 ( 0.851 4.084 -3.987) 5.770 4.030 ( -3.499 1.230 0.817) 3.798 4.053 ( -1.512 -1.780 -1.701) 2.889 4.143 ( -3.584 -0.941 -1.125) 3.872 4.158 ( -1.572 0.784 -1.963) 2.634 4.195 ( 0.491 -3.556 3.595) 5.080 4.229 ( -0.121 -2.641 4.112) 4.889 4.257 ( -0.771 -5.250 -2.682) 5.946 4.308 ( 0.895 -2.109 -2.961) 3.744 4.344 ( -0.704 -1.625 2.245) 2.860 4.386 ( -1.152 -1.291 -2.166) 2.772 4.409 ( -2.266 -2.439 1.471) 3.640 4.458 ( -0.107 -0.503 -2.036) 2.100 4.512 ( -0.020 -1.487 1.158) 1.885 4.543 ( -0.045 2.326 -0.753) 2.445 4.567 ( 1.796 -1.890 1.583) 3.050 4.592 ( 2.369 1.870 -0.738) 3.107 4.607 ( 1.609 -2.913 -0.753) 3.412 4.640 ( 4.035 -2.256 -1.445) 4.843 4.698 ( 0.570 -0.050 0.966) 1.122 4.707 ( 0.761 -3.330 -0.449) 3.445 4.816 ( 2.013 -2.889 2.776) 4.484 4.834 ( -0.369 -4.605 -1.363) 4.817 4.851 ( -2.662 0.477 -1.222) 2.968 4.881 ( -0.304 -2.272 -1.466) 2.721 4.971 ( -0.562 0.884 4.049) 4.182 4.997 ( -0.037 -3.798 2.480) 4.536 5.008 ( 0.063 1.151 2.791) 3.020 5.020 ( -2.947 1.719 -0.380) 3.433 5.053 ( -1.046 -3.685 1.317) 4.050 5.100 ( 1.720 -1.319 -1.021) 2.396 5.131 ( -4.136 -2.874 0.049) 5.036 5.199 ( -2.496 -1.457 -6.276) 6.910 5.305 ( -0.998 3.233 2.072) 3.968 5.341 ( -0.101 3.001 -1.429) 3.325 5.388 ( -2.783 3.655 0.201) 4.599 5.403 ( -3.969 4.668 -1.137) 6.232 5.437 ( -0.394 1.546 0.493) 1.670 5.458 ( -1.270 1.308 -1.996) 2.703 5.498 ( -2.239 1.391 0.588) 2.701 5.510 ( -2.239 0.824 -0.641) 2.471 5.562 ( -6.653 3.533 1.705) 7.724 5.600 ( -4.922 3.281 -1.734) 6.164 5.637 ( -5.461 0.058 1.381) 5.633 5.669 ( -6.796 -1.063 -1.589) 7.060 5.689 ( -2.024 3.420 2.016) 4.456 5.724 ( -4.421 0.379 -0.963) 4.540 5.792 ( -5.041 -0.696 1.247) 5.240 5.810 ( -4.724 0.060 -0.565) 4.758 5.954 ( 3.208 2.549 0.625) 4.144 5.972 ( 4.348 1.585 -0.997) 4.734 6.018 ( 2.274 2.454 3.066) 4.538 6.049 ( 2.682 0.887 1.076) 3.023 6.120 ( 3.122 -2.799 -1.408) 4.423 6.129 ( 2.403 -1.708 -2.720) 4.011 6.235 ( -0.075 -4.049 2.501) 4.760 6.268 ( -0.369 -4.414 -1.112) 4.566 6.611 ( 5.026 2.625 -0.688) 5.712 6.619 ( 3.358 2.306 -1.422) 4.314 6.740 ( 4.602 0.367 2.513) 5.256 6.804 ( 2.913 -1.800 -4.737) 5.845 6.906 ( 4.240 -3.039 1.599) 5.457 6.927 ( 5.573 -1.585 -0.429) 5.810 6.968 ( 5.670 -1.928 2.520) 6.498 7.016 ( 4.349 -2.803 -2.681) 5.827 7.915 ( 2.014 2.229 3.639) 4.719 7.963 ( 3.184 1.578 -0.459) 3.583 7.990 ( 1.487 0.544 5.535) 5.757 8.080 ( 2.850 0.538 -3.478) 4.529 8.140 ( 2.377 2.851 0.342) 3.728 8.217 ( 0.992 2.302 -5.142) 5.720 8.245 ( -1.399 -0.744 1.574) 2.233 8.306 ( -0.222 -0.713 -2.850) 2.946 8.404 ( 0.722 2.826 2.602) 3.909 8.460 ( 1.254 1.652 -2.178) 3.008 8.527 ( 1.094 5.158 1.686) 5.536 8.557 ( 2.145 4.825 -0.719) 5.329 8.834 ( 1.340 1.586 4.071) 4.570 8.894 ( 5.461 -3.565 -2.331) 6.926 9.041 ( -1.589 -5.687 3.889) 7.071 9.116 ( -1.244 -4.270 -3.765) 5.827 9.381 ( -4.432 0.134 7.616) 8.813 9.424 ( -4.772 0.244 5.239) 7.091 9.507 ( -5.574 0.906 -5.045) 7.572 9.564 ( -11.794 -1.109 -6.828) 13.673 9.922 ( -6.342 1.368 1.274) 6.612 9.941 ( -5.619 2.181 -0.727) 6.072 9.984 ( -6.149 -1.258 2.433) 6.732 10.029 ( -8.185 -1.288 -2.157) 8.562 13.618 ( 4.422 2.524 0.505) 5.116 13.632 ( 3.806 2.356 -1.020) 4.591 13.663 ( 1.810 -0.221 1.634) 2.448 13.702 ( 2.051 -0.032 -2.092) 2.930 13.737 ( 1.589 -0.969 1.520) 2.403 13.781 ( 1.053 0.045 -2.494) 2.708 13.849 ( 2.126 -1.168 3.795) 4.504 13.910 ( 2.876 0.540 -2.897) 4.118 13.947 ( 7.761 3.921 1.096) 8.764 13.974 ( 6.076 1.105 -1.735) 6.415 14.243 ( 4.251 -6.547 2.531) 8.206 14.282 ( 5.591 -8.314 -1.884) 10.195 14.498 ( 9.456 4.686 5.428) 11.868 14.602 ( 1.444 8.439 -5.030) 9.930 14.707 ( 8.216 -1.256 10.363) 13.285 14.966 ( 4.979 -3.754 -17.835) 18.893 15.353 ( 1.619 2.940 4.003) 5.224 15.431 ( -0.293 4.524 -4.135) 6.136 15.594 ( -3.609 -6.873 9.436) 12.219 15.703 ( -4.912 -4.949 -3.369) 7.744 15.750 ( -8.584 1.688 2.668) 9.147 15.799 ( -9.522 1.827 -2.158) 9.933 15.857 ( -7.699 -1.432 1.554) 7.984 15.882 ( -8.721 -1.085 -1.003) 8.845 ======================= Grid point 57 (24/30) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 14.438 6.675 2.905) 16.170 1.314 ( 13.584 8.142 3.564) 16.234 1.334 ( 12.906 4.702 -2.374) 13.939 1.439 ( 10.682 6.028 -7.588) 14.423 1.489 ( 1.432 3.047 2.782) 4.367 1.549 ( 1.968 1.648 -3.328) 4.203 1.633 ( 4.084 -0.720 5.769) 7.104 1.649 ( 2.698 -0.453 4.755) 5.486 1.718 ( -3.428 1.942 -3.370) 5.185 1.746 ( -2.927 0.495 -4.606) 5.480 1.790 ( -5.246 3.350 1.539) 6.412 1.836 ( -5.964 2.747 -3.537) 7.458 2.006 ( 2.165 -1.177 2.874) 3.786 2.035 ( 4.029 -4.237 -0.667) 5.884 2.066 ( 2.284 -3.890 0.380) 4.527 2.084 ( 2.343 1.166 -1.437) 2.986 2.114 ( -0.206 -0.405 1.304) 1.381 2.145 ( 3.136 -0.001 -0.363) 3.157 2.163 ( 3.426 3.432 0.883) 4.929 2.176 ( 3.909 -1.947 -0.202) 4.372 2.196 ( -0.840 1.542 -1.210) 2.133 2.220 ( 3.275 -1.622 -1.832) 4.088 2.314 ( 0.621 -4.127 4.222) 5.936 2.320 ( 3.837 0.311 3.721) 5.354 2.358 ( -4.218 -3.696 -0.548) 5.635 2.374 ( 0.243 0.341 -0.526) 0.672 2.417 ( -0.202 -2.643 1.156) 2.892 2.426 ( 0.974 3.690 -0.429) 3.840 2.446 ( 4.107 -0.482 2.339) 4.750 2.459 ( 2.301 -0.750 -0.395) 2.452 2.491 ( -0.067 -3.920 -1.848) 4.334 2.521 ( 2.876 1.726 -4.652) 5.735 2.563 ( 3.468 3.008 1.734) 4.907 2.566 ( 1.445 0.861 1.176) 2.052 2.592 ( -0.098 -2.186 0.946) 2.384 2.625 ( 1.844 -0.894 -0.468) 2.102 2.667 ( 0.808 0.464 -0.600) 1.108 2.676 ( -1.472 -2.863 -0.370) 3.240 2.718 ( -3.391 -1.623 -0.819) 3.848 2.732 ( -3.854 -1.201 -2.090) 4.546 2.796 ( -3.728 -0.708 -0.307) 3.807 2.807 ( -0.287 1.489 -1.346) 2.027 2.846 ( -4.164 -0.175 1.328) 4.374 2.873 ( -2.844 0.255 -1.868) 3.413 2.889 ( -1.224 4.139 1.538) 4.582 2.909 ( -3.990 2.345 -1.183) 4.777 2.957 ( -0.482 0.564 3.460) 3.539 3.027 ( -0.656 -0.108 -1.362) 1.516 3.072 ( -1.054 0.559 1.452) 1.879 3.107 ( -0.584 -4.224 -1.185) 4.425 3.151 ( -1.849 -1.270 1.456) 2.674 3.160 ( -1.143 -0.669 -0.324) 1.363 3.166 ( -0.597 1.132 -1.014) 1.633 3.192 ( 0.461 0.168 -0.997) 1.111 3.223 ( 1.288 1.858 -0.626) 2.346 3.231 ( 0.605 2.838 -1.196) 3.139 3.250 ( -4.682 0.792 3.523) 5.912 3.269 ( -1.714 -0.950 1.488) 2.461 3.283 ( -2.987 -2.459 -0.442) 3.894 3.324 ( -0.038 0.370 -1.057) 1.121 3.367 ( -1.400 -3.754 2.837) 4.909 3.394 ( -4.616 -4.339 0.451) 6.351 3.413 ( 0.123 -3.081 -1.847) 3.594 3.451 ( -1.232 -1.850 -5.379) 5.820 3.579 ( 1.831 -3.236 2.311) 4.378 3.590 ( 4.002 -3.199 3.591) 6.257 3.622 ( 1.196 -3.856 1.264) 4.230 3.635 ( 0.190 1.423 -2.666) 3.028 3.671 ( 2.565 0.928 -0.375) 2.754 3.694 ( 2.328 2.155 -2.770) 4.212 3.721 ( -0.889 0.857 2.518) 2.805 3.760 ( -0.257 3.938 -1.088) 4.094 3.812 ( 0.009 2.399 -2.191) 3.248 3.818 ( -1.681 2.469 -2.066) 3.632 3.851 ( 0.179 2.900 2.298) 3.704 3.870 ( 1.404 2.238 -0.075) 2.643 3.891 ( -3.659 -1.550 0.451) 3.999 3.912 ( -1.801 -0.729 0.641) 2.046 3.963 ( 0.212 0.922 0.341) 1.006 3.967 ( -1.578 2.392 -0.187) 2.871 4.005 ( 1.841 3.244 2.855) 4.697 4.078 ( 2.268 -1.195 -4.516) 5.193 4.106 ( -0.200 2.020 3.721) 4.238 4.172 ( -0.668 -1.158 -0.214) 1.354 4.189 ( 2.637 -1.787 -2.554) 4.083 4.203 ( -1.666 -4.857 -0.941) 5.221 4.280 ( 3.325 1.427 5.405) 6.504 4.324 ( -1.696 -5.120 3.605) 6.487 4.349 ( -1.827 -2.241 -0.702) 2.975 4.373 ( 1.066 1.436 -1.935) 2.635 4.396 ( 1.364 1.570 -0.303) 2.102 4.434 ( -0.480 2.935 3.105) 4.300 4.483 ( -3.101 -0.021 -1.591) 3.486 4.527 ( -2.712 0.964 -1.238) 3.133 4.570 ( -3.306 2.395 0.192) 4.087 4.601 ( 1.650 -0.117 -1.649) 2.336 4.662 ( 2.926 -3.901 0.843) 4.949 4.680 ( -1.110 -0.539 0.670) 1.404 4.709 ( 2.518 -2.352 -0.651) 3.507 4.734 ( 0.437 -3.905 -3.514) 5.271 4.769 ( -2.087 -1.976 -0.913) 3.016 4.782 ( -3.854 -3.867 0.338) 5.470 4.831 ( -2.787 -2.122 -1.976) 4.021 4.865 ( -1.648 -4.795 -1.965) 5.438 4.954 ( 1.820 -1.885 4.049) 4.823 4.970 ( 0.230 -0.704 2.184) 2.306 5.009 ( -0.640 -3.760 2.495) 4.558 5.035 ( 2.351 -1.363 0.749) 2.819 5.053 ( -0.048 -2.047 -0.615) 2.138 5.088 ( 0.143 -1.081 -2.625) 2.843 5.122 ( 0.005 -1.831 1.085) 2.128 5.163 ( -1.913 -1.430 -3.523) 4.256 5.283 ( -1.777 4.669 2.253) 5.480 5.315 ( -3.384 5.049 -1.105) 6.178 5.339 ( -0.409 6.999 1.736) 7.223 5.361 ( -2.846 4.420 -1.208) 5.394 5.418 ( -1.528 0.656 2.153) 2.720 5.428 ( -1.038 2.525 0.771) 2.837 5.440 ( -2.111 1.491 1.034) 2.784 5.475 ( -1.536 0.731 -0.982) 1.964 5.489 ( -1.716 0.837 -0.057) 1.910 5.530 ( -0.735 1.596 -4.429) 4.765 5.567 ( -2.174 -0.669 0.941) 2.461 5.590 ( -1.052 -0.913 -1.406) 1.979 5.636 ( -3.683 1.436 1.359) 4.180 5.650 ( -2.286 2.520 -0.375) 3.423 5.699 ( -4.133 -0.541 0.443) 4.191 5.709 ( -4.956 -0.293 -0.722) 5.017 6.014 ( 2.663 2.592 2.466) 4.460 6.039 ( 1.765 1.840 2.929) 3.883 6.067 ( 2.964 1.294 -1.417) 3.531 6.100 ( 1.996 0.240 -1.216) 2.350 6.163 ( 1.541 -2.386 -0.330) 2.859 6.181 ( 2.904 -2.768 -1.449) 4.265 6.223 ( -1.092 -3.713 2.091) 4.399 6.256 ( -0.965 -3.839 -1.332) 4.176 6.698 ( 4.953 2.773 0.326) 5.686 6.722 ( 5.782 2.909 -2.574) 6.966 6.813 ( 2.362 0.256 0.406) 2.411 6.835 ( -0.147 -0.321 -2.085) 2.114 6.981 ( 3.339 -1.503 3.439) 5.024 7.025 ( 4.158 -2.152 -1.276) 4.853 7.041 ( 1.395 -1.103 1.684) 2.449 7.068 ( 1.563 -1.984 -1.111) 2.759 7.947 ( 1.295 2.844 4.325) 5.336 7.983 ( -0.516 3.024 5.214) 6.050 8.036 ( 2.747 1.207 -2.164) 3.699 8.104 ( -0.433 1.141 -5.842) 5.968 8.161 ( 0.297 -0.234 -0.519) 0.642 8.210 ( -0.606 -3.269 0.384) 3.347 8.237 ( 0.171 -2.888 -1.462) 3.242 8.287 ( -1.200 -2.156 -1.451) 2.863 8.456 ( 3.372 6.777 1.229) 7.669 8.497 ( 2.576 5.999 -1.121) 6.624 8.545 ( 0.347 8.414 0.795) 8.458 8.583 ( 0.118 8.112 -1.607) 8.271 8.884 ( 3.368 -4.060 6.751) 8.567 8.992 ( 2.152 -7.199 -2.157) 7.817 8.998 ( -0.568 -5.938 2.873) 6.621 9.081 ( -1.975 -6.139 -3.391) 7.286 9.315 ( -1.432 3.019 3.393) 4.762 9.364 ( -2.472 2.059 -0.761) 3.306 9.394 ( -5.454 1.525 -1.048) 5.759 9.409 ( -4.203 1.347 -2.662) 5.154 9.821 ( -3.679 0.087 1.220) 3.877 9.843 ( -4.019 0.383 -1.078) 4.179 9.869 ( -5.219 -1.367 0.726) 5.444 9.881 ( -6.577 -0.999 -0.582) 6.678 13.684 ( 1.488 -0.344 1.323) 2.020 13.689 ( 2.664 -0.061 0.470) 2.706 13.706 ( 1.647 1.252 -0.247) 2.083 13.728 ( 0.407 -0.142 -2.514) 2.551 13.793 ( 4.466 -0.108 0.123) 4.469 13.799 ( 1.662 -0.389 -0.577) 1.802 13.874 ( 0.142 -1.760 3.871) 4.254 13.937 ( -0.314 -1.442 -2.929) 3.280 14.096 ( 6.914 4.132 0.595) 8.077 14.103 ( 6.560 3.955 0.084) 7.661 14.246 ( -1.787 -1.441 1.883) 2.969 14.289 ( -2.861 -1.326 -2.562) 4.063 14.716 ( 9.684 2.695 0.225) 10.054 14.725 ( 11.026 1.506 -0.625) 11.146 14.843 ( 4.580 -2.366 7.758) 9.314 15.011 ( -0.800 -5.145 -10.079) 11.344 15.395 ( 2.953 2.260 1.807) 4.134 15.433 ( 0.688 3.235 -2.085) 3.909 15.553 ( -1.054 -3.275 4.646) 5.781 15.590 ( -6.175 1.794 2.516) 6.905 15.613 ( -6.989 -0.088 -2.158) 7.315 15.637 ( -4.694 -1.746 -1.901) 5.357 15.711 ( -6.978 -2.227 0.697) 7.358 15.723 ( -7.372 -1.791 -0.545) 7.606 ======================= Grid point 58 (25/30) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( -3.854 5.859 1.001) 7.084 1.477 ( 3.854 5.859 1.001) 7.084 1.499 ( -7.528 6.088 -1.239) 9.761 1.499 ( 7.528 6.088 -1.239) 9.761 1.600 ( -10.064 6.080 0.544) 11.771 1.600 ( 10.064 6.080 0.544) 11.771 1.620 ( -6.117 5.930 -1.270) 8.613 1.620 ( 6.117 5.930 -1.270) 8.613 1.674 ( -4.647 4.488 2.104) 6.794 1.674 ( 4.647 4.488 2.104) 6.794 1.712 ( -3.472 4.332 -1.461) 5.740 1.712 ( 3.472 4.332 -1.461) 5.740 2.029 ( -2.292 -4.180 0.590) 4.804 2.029 ( 2.293 -4.180 0.590) 4.804 2.069 ( -1.085 -2.993 -3.030) 4.394 2.069 ( 1.085 -2.993 -3.030) 4.394 2.176 ( -0.969 -0.974 1.273) 1.873 2.176 ( 0.969 -0.974 1.273) 1.873 2.199 ( -0.503 -2.531 -0.865) 2.721 2.199 ( 0.503 -2.531 -0.865) 2.721 2.251 ( -4.407 -4.851 1.936) 6.834 2.251 ( 4.407 -4.851 1.936) 6.834 2.286 ( -2.677 -4.379 -1.935) 5.485 2.286 ( 2.677 -4.379 -1.935) 5.485 2.383 ( -1.808 -2.842 3.642) 4.961 2.383 ( 1.808 -2.842 3.642) 4.961 2.416 ( -2.643 -0.147 1.467) 3.026 2.416 ( 2.643 -0.147 1.467) 3.026 2.495 ( -0.897 -4.250 1.028) 4.464 2.495 ( 0.897 -4.250 1.028) 4.464 2.532 ( -3.002 -0.148 -1.102) 3.201 2.532 ( 3.002 -0.148 -1.102) 3.202 2.601 ( -1.137 -0.721 0.532) 1.447 2.601 ( 1.137 -0.721 0.532) 1.447 2.635 ( -2.401 -1.096 -2.950) 3.958 2.635 ( 2.401 -1.096 -2.950) 3.958 2.674 ( -4.553 0.547 0.177) 4.589 2.674 ( 4.553 0.547 0.177) 4.589 2.701 ( -3.720 -1.996 -2.919) 5.133 2.701 ( 3.720 -1.996 -2.919) 5.133 2.753 ( -3.076 1.156 0.111) 3.288 2.753 ( 3.076 1.156 0.111) 3.288 2.770 ( -2.406 2.449 -1.690) 3.826 2.770 ( 2.406 2.449 -1.690) 3.826 2.934 ( -1.543 3.054 5.466) 6.449 2.934 ( 1.543 3.054 5.466) 6.449 3.000 ( -4.066 3.915 -1.392) 5.813 3.000 ( 4.066 3.915 -1.392) 5.813 3.047 ( -1.710 -2.987 4.571) 5.722 3.047 ( 1.710 -2.987 4.571) 5.722 3.115 ( -0.538 -2.580 -1.787) 3.184 3.115 ( 0.538 -2.580 -1.787) 3.184 3.193 ( -1.826 2.757 0.671) 3.374 3.193 ( 1.826 2.757 0.671) 3.374 3.228 ( -2.258 1.247 -1.519) 2.993 3.228 ( 2.258 1.247 -1.519) 2.993 3.238 ( -1.080 0.847 1.165) 1.800 3.238 ( 1.080 0.847 1.165) 1.800 3.286 ( -2.715 1.866 -2.024) 3.866 3.286 ( 2.715 1.866 -2.024) 3.866 3.356 ( -0.298 -4.004 1.593) 4.319 3.356 ( 0.298 -4.004 1.593) 4.319 3.424 ( -0.978 -1.904 -4.664) 5.132 3.424 ( 0.978 -1.904 -4.664) 5.132 3.623 ( -1.622 -3.535 1.148) 4.055 3.623 ( 1.622 -3.535 1.148) 4.055 3.641 ( -1.856 -1.776 -0.722) 2.668 3.641 ( 1.856 -1.776 -0.722) 2.668 3.704 ( -2.505 -1.655 1.402) 3.314 3.704 ( 2.505 -1.655 1.402) 3.314 3.742 ( -2.141 1.070 -1.601) 2.880 3.742 ( 2.141 1.070 -1.601) 2.880 3.815 ( -3.300 3.347 0.811) 4.770 3.815 ( 3.300 3.347 0.811) 4.770 3.836 ( -2.450 1.828 -1.894) 3.596 3.836 ( 2.450 1.828 -1.894) 3.596 3.905 ( -3.465 0.727 1.464) 3.831 3.905 ( 3.465 0.727 1.464) 3.831 3.929 ( -3.059 0.989 -1.229) 3.442 3.929 ( 3.059 0.989 -1.229) 3.442 4.059 ( -3.312 -0.365 5.065) 6.063 4.059 ( 3.312 -0.365 5.065) 6.063 4.152 ( -3.829 2.681 -5.181) 6.978 4.152 ( 3.829 2.681 -5.181) 6.978 4.236 ( -3.942 -1.931 2.173) 4.898 4.236 ( 3.942 -1.931 2.173) 4.898 4.281 ( -5.577 -2.785 -2.366) 6.668 4.281 ( 5.577 -2.785 -2.366) 6.668 4.353 ( -4.208 3.149 4.396) 6.852 4.353 ( 4.208 3.149 4.396) 6.852 4.412 ( -3.173 3.385 -2.322) 5.188 4.412 ( 3.173 3.385 -2.322) 5.188 4.487 ( -2.277 -0.920 4.979) 5.552 4.487 ( 2.277 -0.920 4.979) 5.552 4.556 ( -5.143 -1.016 -1.034) 5.343 4.556 ( 5.143 -1.016 -1.034) 5.343 4.684 ( -1.604 -0.609 1.613) 2.355 4.684 ( 1.604 -0.609 1.613) 2.355 4.716 ( -1.281 -4.637 0.040) 4.810 4.716 ( 1.281 -4.637 0.040) 4.810 4.776 ( -2.234 -2.237 -3.162) 4.472 4.776 ( 2.234 -2.237 -3.162) 4.472 4.812 ( -3.155 -4.981 -4.520) 7.429 4.812 ( 3.155 -4.981 -4.520) 7.429 4.987 ( -0.797 -2.175 2.918) 3.726 4.987 ( 0.797 -2.175 2.918) 3.726 5.025 ( -2.826 -1.521 -1.255) 3.446 5.025 ( 2.826 -1.521 -1.255) 3.446 5.083 ( -2.643 -1.162 2.050) 3.541 5.083 ( 2.643 -1.162 2.050) 3.541 5.122 ( -1.939 -1.969 -2.047) 3.439 5.122 ( 1.939 -1.969 -2.047) 3.439 5.284 ( -2.039 4.239 0.689) 4.755 5.284 ( 2.039 4.239 0.689) 4.755 5.297 ( -1.671 3.782 -0.222) 4.140 5.297 ( 1.671 3.782 -0.222) 4.140 5.422 ( -0.124 3.356 1.981) 3.899 5.422 ( 0.124 3.356 1.981) 3.899 5.456 ( -1.195 1.045 -1.329) 2.070 5.456 ( 1.195 1.045 -1.329) 2.070 5.490 ( -3.813 1.578 3.619) 5.488 5.490 ( 3.813 1.578 3.619) 5.488 5.565 ( -3.073 1.610 -3.841) 5.176 5.565 ( 3.073 1.610 -3.841) 5.176 5.628 ( -1.845 -0.853 0.330) 2.059 5.628 ( 1.845 -0.853 0.330) 2.059 5.646 ( -1.456 0.195 -1.019) 1.788 5.646 ( 1.456 0.195 -1.019) 1.788 6.047 ( -0.683 2.096 3.568) 4.194 6.047 ( 0.683 2.096 3.568) 4.194 6.109 ( -1.031 0.381 -2.875) 3.078 6.109 ( 1.031 0.381 -2.875) 3.078 6.195 ( -1.714 -3.132 1.934) 4.060 6.195 ( 1.714 -3.132 1.934) 4.060 6.229 ( -1.932 -3.214 -1.534) 4.051 6.229 ( 1.932 -3.214 -1.534) 4.051 6.791 ( -4.136 1.699 0.152) 4.474 6.791 ( 4.136 1.699 0.152) 4.474 6.811 ( -2.760 1.554 -2.103) 3.802 6.811 ( 2.760 1.554 -2.103) 3.802 7.032 ( -1.852 -0.870 3.140) 3.748 7.032 ( 1.852 -0.870 3.140) 3.748 7.075 ( -1.019 -1.853 -1.583) 2.642 7.075 ( 1.019 -1.853 -1.583) 2.642 7.967 ( -0.932 3.257 5.131) 6.149 7.967 ( 0.932 3.257 5.131) 6.149 8.078 ( -1.763 2.196 -6.267) 6.870 8.078 ( 1.763 2.196 -6.267) 6.870 8.182 ( -1.713 -3.583 3.275) 5.148 8.182 ( 1.713 -3.583 3.275) 5.148 8.260 ( -1.543 -3.425 -3.298) 4.999 8.260 ( 1.543 -3.425 -3.298) 4.999 8.510 ( -1.827 8.441 2.138) 8.897 8.510 ( 1.827 8.441 2.138) 8.897 8.564 ( -1.820 8.400 -2.667) 8.999 8.564 ( 1.820 8.400 -2.667) 8.999 8.945 ( -2.798 -6.237 6.671) 9.551 8.945 ( 2.798 -6.237 6.671) 9.551 9.048 ( -1.702 -7.465 -4.196) 8.731 9.048 ( 1.702 -7.465 -4.196) 8.731 9.321 ( -1.796 3.301 1.493) 4.044 9.321 ( 1.796 3.301 1.493) 4.044 9.356 ( -1.142 2.335 -2.131) 3.361 9.356 ( 1.142 2.335 -2.131) 3.361 9.798 ( -1.524 -0.714 0.559) 1.773 9.798 ( 1.524 -0.714 0.559) 1.773 9.808 ( -0.619 -0.973 -0.484) 1.250 9.808 ( 0.619 -0.973 -0.484) 1.250 13.706 ( -0.913 -0.063 0.643) 1.118 13.706 ( 0.913 -0.063 0.643) 1.118 13.722 ( -0.939 -0.068 -1.026) 1.393 13.722 ( 0.939 -0.068 -1.026) 1.393 13.846 ( -2.671 -1.618 2.366) 3.918 13.846 ( 2.672 -1.618 2.366) 3.918 13.888 ( -4.424 -2.028 -2.010) 5.266 13.888 ( 4.424 -2.028 -2.010) 5.266 14.184 ( -1.318 3.680 2.137) 4.454 14.184 ( 1.318 3.680 2.137) 4.454 14.228 ( -2.444 3.093 -2.333) 4.581 14.228 ( 2.444 3.093 -2.333) 4.581 14.849 ( -3.627 -0.706 3.838) 5.328 14.849 ( 3.627 -0.706 3.838) 5.328 14.926 ( -7.763 -2.927 -4.199) 9.299 14.926 ( 7.763 -2.927 -4.199) 9.299 15.471 ( -3.730 2.178 0.358) 4.334 15.471 ( 3.730 2.178 0.358) 4.334 15.479 ( -5.285 1.997 -0.409) 5.665 15.479 ( 5.285 1.997 -0.409) 5.665 15.602 ( -4.094 -2.415 1.403) 4.956 15.602 ( 4.094 -2.415 1.403) 4.956 15.623 ( -2.307 -2.627 -0.802) 3.587 15.623 ( 2.307 -2.627 -0.802) 3.587 ======================= Grid point 63 (26/30) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 0.000 -4.269 10.663) 11.486 0.959 ( 0.000 4.269 10.663) 11.486 1.042 ( 0.000 -11.582 6.567) 13.314 1.042 ( 0.000 11.582 6.567) 13.314 1.178 ( 0.000 -2.920 -2.859) 4.086 1.178 ( 0.000 2.920 -2.859) 4.086 1.291 ( 0.000 -2.144 -8.500) 8.767 1.291 ( 0.000 2.144 -8.500) 8.767 1.394 ( 0.000 -11.668 5.801) 13.031 1.394 ( 0.000 11.668 5.801) 13.031 1.498 ( 0.000 -6.744 -1.717) 6.960 1.498 ( 0.000 6.744 -1.717) 6.960 1.705 ( 0.000 -5.089 8.085) 9.553 1.705 ( 0.000 5.089 8.085) 9.553 1.838 ( 0.000 -2.583 -9.423) 9.771 1.838 ( 0.000 2.583 -9.423) 9.771 1.889 ( 0.000 -1.707 -2.835) 3.309 1.889 ( 0.000 1.707 -2.835) 3.309 1.960 ( 0.000 -3.433 -10.395) 10.947 1.960 ( 0.000 3.433 -10.395) 10.947 2.254 ( 0.000 -3.083 3.017) 4.314 2.254 ( 0.000 3.083 3.017) 4.314 2.300 ( 0.000 -0.381 -1.147) 1.209 2.300 ( 0.000 0.381 -1.147) 1.209 2.392 ( 0.000 -3.843 4.793) 6.144 2.392 ( 0.000 3.843 4.793) 6.144 2.446 ( 0.000 -0.528 -0.944) 1.082 2.446 ( 0.000 0.528 -0.944) 1.082 2.482 ( 0.000 -1.106 -0.597) 1.257 2.482 ( 0.000 1.106 -0.597) 1.257 2.523 ( 0.000 -4.356 -3.451) 5.557 2.523 ( 0.000 4.356 -3.451) 5.557 2.720 ( 0.000 -0.003 1.315) 1.315 2.720 ( 0.000 0.003 1.315) 1.315 2.743 ( 0.000 -2.091 -0.364) 2.122 2.743 ( 0.000 2.091 -0.364) 2.122 2.775 ( 0.000 -2.827 4.013) 4.909 2.775 ( 0.000 2.827 4.013) 4.909 2.841 ( 0.000 -0.914 -3.444) 3.564 2.841 ( 0.000 0.914 -3.444) 3.564 2.877 ( 0.000 -4.283 4.862) 6.479 2.877 ( 0.000 4.283 4.862) 6.479 2.948 ( 0.000 -5.577 -1.295) 5.725 2.948 ( 0.000 5.577 -1.295) 5.725 3.008 ( 0.000 -0.039 3.688) 3.689 3.008 ( 0.000 0.039 3.688) 3.689 3.059 ( 0.000 -2.938 1.261) 3.198 3.059 ( 0.000 2.938 1.261) 3.198 3.063 ( 0.000 -2.294 -0.242) 2.307 3.063 ( 0.000 2.294 -0.242) 2.307 3.129 ( 0.000 -0.946 -3.552) 3.676 3.129 ( 0.000 0.946 -3.552) 3.676 3.244 ( 0.000 -0.187 1.436) 1.448 3.244 ( 0.000 0.187 1.436) 1.448 3.287 ( 0.000 -3.829 0.781) 3.908 3.287 ( 0.000 3.829 0.781) 3.908 3.318 ( 0.000 -0.306 0.283) 0.417 3.318 ( 0.000 0.306 0.283) 0.417 3.357 ( 0.000 -1.979 -2.352) 3.074 3.357 ( 0.000 1.979 -2.352) 3.074 3.430 ( 0.000 -1.770 6.675) 6.906 3.430 ( 0.000 1.770 6.675) 6.906 3.504 ( 0.000 -3.209 0.426) 3.237 3.504 ( 0.000 3.209 0.426) 3.237 3.539 ( 0.000 -5.423 1.520) 5.632 3.539 ( 0.000 5.423 1.520) 5.632 3.590 ( 0.000 -3.819 0.033) 3.819 3.590 ( 0.000 3.819 0.033) 3.819 3.697 ( 0.000 -2.945 -1.990) 3.555 3.697 ( 0.000 2.945 -1.990) 3.555 3.765 ( 0.000 -1.962 -7.491) 7.744 3.765 ( 0.000 1.962 -7.491) 7.744 3.865 ( 0.000 -6.716 2.115) 7.041 3.865 ( 0.000 6.716 2.115) 7.041 3.918 ( 0.000 -7.147 -3.605) 8.005 3.918 ( 0.000 7.147 -3.605) 8.005 3.968 ( 0.000 -1.969 2.680) 3.326 3.968 ( 0.000 1.969 2.680) 3.326 4.036 ( 0.000 -0.555 -3.847) 3.887 4.036 ( 0.000 0.555 -3.847) 3.887 4.068 ( 0.000 -11.130 2.391) 11.384 4.068 ( 0.000 11.130 2.391) 11.384 4.126 ( 0.000 -8.444 -3.076) 8.987 4.126 ( 0.000 8.444 -3.076) 8.987 4.239 ( 0.000 -1.412 3.440) 3.719 4.239 ( 0.000 1.412 3.440) 3.719 4.283 ( 0.000 -2.087 -0.679) 2.194 4.283 ( 0.000 2.087 -0.679) 2.194 4.381 ( 0.000 -1.266 0.679) 1.436 4.381 ( 0.000 1.266 0.679) 1.436 4.391 ( 0.000 -1.484 -0.300) 1.514 4.391 ( 0.000 1.484 -0.300) 1.514 4.464 ( 0.000 -0.877 1.829) 2.028 4.464 ( 0.000 0.877 1.829) 2.028 4.496 ( 0.000 -1.015 -0.556) 1.157 4.496 ( 0.000 1.015 -0.556) 1.157 4.595 ( 0.000 -5.458 -0.327) 5.467 4.595 ( 0.000 5.458 -0.327) 5.467 4.638 ( 0.000 -5.535 -3.987) 6.821 4.638 ( 0.000 5.535 -3.987) 6.821 4.747 ( 0.000 -5.609 3.773) 6.760 4.747 ( 0.000 5.609 3.773) 6.760 4.780 ( 0.000 -3.092 0.215) 3.100 4.780 ( 0.000 3.092 0.215) 3.100 4.972 ( 0.000 -3.630 6.965) 7.854 4.972 ( 0.000 3.630 6.965) 7.854 5.066 ( 0.000 -4.786 2.356) 5.335 5.066 ( 0.000 4.786 2.356) 5.335 5.133 ( 0.000 -5.243 -5.390) 7.520 5.133 ( 0.000 5.243 -5.390) 7.520 5.171 ( 0.000 -0.537 -4.505) 4.536 5.171 ( 0.000 0.537 -4.505) 4.536 5.390 ( 0.000 -2.249 -0.010) 2.249 5.390 ( 0.000 2.249 -0.010) 2.249 5.398 ( 0.000 -1.788 -0.613) 1.890 5.398 ( 0.000 1.788 -0.613) 1.890 5.609 ( 0.000 -0.001 1.066) 1.066 5.609 ( 0.000 0.001 1.066) 1.066 5.619 ( 0.000 -2.565 0.030) 2.565 5.619 ( 0.000 2.565 0.030) 2.565 5.753 ( 0.000 -0.057 -0.343) 0.348 5.753 ( 0.000 0.057 -0.343) 0.348 5.786 ( 0.000 -2.636 -3.637) 4.492 5.786 ( 0.000 2.636 -3.637) 4.492 5.848 ( 0.000 -4.820 1.866) 5.169 5.848 ( 0.000 4.820 1.866) 5.169 5.882 ( 0.000 -5.093 -1.488) 5.306 5.882 ( 0.000 5.093 -1.488) 5.306 5.950 ( 0.000 -5.331 0.784) 5.389 5.950 ( 0.000 5.331 0.784) 5.389 5.969 ( 0.000 -4.593 -0.945) 4.689 5.969 ( 0.000 4.593 -0.945) 4.689 6.097 ( 0.000 -5.910 3.788) 7.019 6.097 ( 0.000 5.910 3.788) 7.019 6.138 ( 0.000 -6.323 -0.892) 6.385 6.138 ( 0.000 6.323 -0.892) 6.385 6.588 ( 0.000 -5.170 0.146) 5.172 6.588 ( 0.000 5.170 0.146) 5.172 6.598 ( 0.000 -3.344 -1.010) 3.493 6.598 ( 0.000 3.344 -1.010) 3.493 6.753 ( 0.000 -1.126 2.682) 2.908 6.753 ( 0.000 1.126 2.682) 2.908 6.820 ( 0.000 -0.846 -4.664) 4.740 6.820 ( 0.000 0.846 -4.664) 4.740 7.888 ( 0.000 -0.056 6.956) 6.956 7.888 ( 0.000 0.056 6.956) 6.956 8.006 ( 0.000 -0.999 -5.937) 6.020 8.006 ( 0.000 0.999 -5.937) 6.020 8.141 ( 0.000 -5.239 2.573) 5.837 8.141 ( 0.000 5.239 2.573) 5.837 8.171 ( 0.000 -1.382 -0.082) 1.385 8.171 ( 0.000 1.382 -0.082) 1.385 8.500 ( 0.000 -3.589 -0.844) 3.687 8.500 ( 0.000 3.589 -0.844) 3.687 8.520 ( 0.000 -2.280 -3.093) 3.842 8.520 ( 0.000 2.280 -3.093) 3.842 8.920 ( 0.000 -5.203 5.830) 7.814 8.920 ( 0.000 5.203 5.830) 7.814 9.011 ( 0.000 -6.560 -3.321) 7.353 9.011 ( 0.000 6.560 -3.321) 7.353 9.515 ( 0.000 -4.845 13.474) 14.318 9.515 ( 0.000 4.845 13.474) 14.318 9.755 ( 0.000 -6.457 -11.301) 13.016 9.755 ( 0.000 6.457 -11.301) 13.016 10.110 ( 0.000 -1.969 2.746) 3.379 10.110 ( 0.000 1.969 2.746) 3.379 10.161 ( 0.000 -5.521 -2.636) 6.118 10.161 ( 0.000 5.521 -2.636) 6.118 13.614 ( 0.000 -3.246 0.844) 3.354 13.614 ( 0.000 3.246 0.844) 3.354 13.622 ( 0.000 -2.715 -0.148) 2.719 13.622 ( 0.000 2.715 -0.148) 2.719 13.682 ( 0.000 -2.441 3.851) 4.560 13.682 ( 0.000 2.441 3.851) 4.560 13.775 ( 0.000 -1.769 -5.277) 5.566 13.775 ( 0.000 1.769 -5.277) 5.566 13.857 ( 0.000 -6.660 0.166) 6.662 13.857 ( 0.000 6.660 0.166) 6.662 13.873 ( 0.000 -6.949 -1.831) 7.186 13.873 ( 0.000 6.949 -1.831) 7.186 14.471 ( 0.000 -7.516 16.727) 18.338 14.471 ( 0.000 7.516 16.727) 18.338 14.811 ( 0.000 -0.506 -20.319) 20.325 14.811 ( 0.000 0.506 -20.319) 20.325 15.467 ( 0.000 -8.970 10.565) 13.859 15.467 ( 0.000 8.970 10.565) 13.859 15.617 ( 0.000 -9.218 -6.389) 11.216 15.617 ( 0.000 9.218 -6.389) 11.216 16.028 ( 0.000 -1.147 2.883) 3.103 16.028 ( 0.000 1.147 2.883) 3.103 16.071 ( 0.000 -1.750 -1.732) 2.462 16.071 ( 0.000 1.750 -1.732) 2.462 ======================= Grid point 65 (27/30) ======================= q-point: ( 0.12 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 6.663 -7.472 8.531) 13.154 1.027 ( 6.663 7.472 8.531) 13.154 1.088 ( 5.651 -8.591 6.417) 12.120 1.088 ( 5.651 8.591 6.417) 12.120 1.199 ( 3.191 -8.833 -2.173) 9.640 1.199 ( 3.191 8.833 -2.173) 9.640 1.341 ( 5.078 -8.666 -10.845) 14.782 1.341 ( 5.078 8.666 -10.845) 14.782 1.533 ( 10.558 -7.096 5.945) 14.042 1.533 ( 10.558 7.096 5.945) 14.042 1.618 ( 10.640 -5.115 -1.452) 11.895 1.618 ( 10.640 5.115 -1.452) 11.895 1.765 ( 6.297 -3.020 7.333) 10.126 1.765 ( 6.297 3.020 7.333) 10.126 1.867 ( 3.154 -6.312 -4.344) 8.286 1.867 ( 3.154 6.312 -4.344) 8.286 1.949 ( 5.925 -8.303 -4.264) 11.056 1.949 ( 5.925 8.303 -4.264) 11.056 2.006 ( 4.791 -4.580 -8.397) 10.698 2.006 ( 4.791 4.580 -8.397) 10.698 2.250 ( -0.193 -3.725 1.677) 4.089 2.250 ( -0.193 3.725 1.677) 4.089 2.298 ( -0.297 -1.522 -1.966) 2.504 2.298 ( -0.297 1.522 -1.966) 2.504 2.401 ( 0.437 -3.186 3.997) 5.130 2.401 ( 0.437 3.186 3.997) 5.130 2.435 ( -1.000 -0.515 -0.750) 1.352 2.435 ( -1.000 0.515 -0.750) 1.352 2.487 ( 0.155 -1.847 1.191) 2.203 2.487 ( 0.155 1.847 1.191) 2.203 2.551 ( 2.065 -4.981 -4.107) 6.778 2.551 ( 2.065 4.981 -4.107) 6.778 2.653 ( -4.588 -2.820 2.067) 5.768 2.653 ( -4.588 2.820 2.067) 5.768 2.681 ( -3.954 -0.830 -0.284) 4.050 2.681 ( -3.954 0.830 -0.284) 4.050 2.742 ( -4.486 -4.884 3.246) 7.384 2.742 ( -4.486 4.884 3.246) 7.384 2.804 ( -4.481 -4.974 -4.016) 7.807 2.804 ( -4.481 4.974 -4.016) 7.807 2.919 ( 1.295 -2.358 2.053) 3.384 2.919 ( 1.295 2.358 2.053) 3.384 2.952 ( -0.220 -3.427 1.483) 3.741 2.952 ( -0.220 3.427 1.483) 3.741 2.992 ( 1.444 -2.825 0.042) 3.173 2.992 ( 1.444 2.825 0.042) 3.173 3.026 ( -1.976 -1.769 0.899) 2.801 3.026 ( -1.976 1.769 0.899) 2.801 3.100 ( 1.987 -1.695 1.093) 2.831 3.100 ( 1.987 1.695 1.093) 2.831 3.144 ( 0.280 -1.204 -1.457) 1.911 3.144 ( 0.280 1.204 -1.457) 1.911 3.178 ( -4.266 -1.098 1.392) 4.620 3.178 ( -4.266 1.098 1.392) 4.620 3.234 ( -3.431 -0.440 -1.690) 3.850 3.234 ( -3.431 0.440 -1.690) 3.850 3.323 ( -1.058 -1.872 1.825) 2.820 3.323 ( -1.058 1.872 1.825) 2.820 3.360 ( -0.882 -0.639 -1.976) 2.257 3.360 ( -0.882 0.639 -1.976) 2.257 3.411 ( -1.961 -1.490 7.344) 7.746 3.411 ( -1.961 1.490 7.344) 7.746 3.488 ( -1.300 -1.791 1.547) 2.700 3.488 ( -1.300 1.791 1.547) 2.700 3.550 ( -1.326 -3.430 -1.545) 3.989 3.550 ( -1.326 3.430 -1.545) 3.989 3.589 ( 0.998 -2.638 -1.301) 3.106 3.589 ( 0.998 2.638 -1.301) 3.106 3.713 ( -1.069 -2.559 -0.750) 2.873 3.713 ( -1.069 2.559 -0.750) 2.873 3.758 ( 4.111 -1.457 -4.015) 5.928 3.758 ( 4.111 1.457 -4.015) 5.928 3.860 ( -2.097 -2.558 1.705) 3.721 3.860 ( -2.097 2.558 1.705) 3.721 3.897 ( -1.893 -4.396 -2.202) 5.269 3.897 ( -1.893 4.396 -2.202) 5.269 3.984 ( 1.339 -2.374 0.423) 2.758 3.984 ( 1.339 2.374 0.423) 2.758 4.007 ( -1.248 -3.576 -1.278) 3.997 4.007 ( -1.248 3.576 -1.278) 3.997 4.085 ( -0.881 -8.225 0.702) 8.302 4.085 ( -0.881 8.225 0.702) 8.302 4.125 ( 0.257 -5.806 -2.387) 6.283 4.125 ( 0.257 5.806 -2.387) 6.283 4.228 ( -1.159 -4.126 2.449) 4.936 4.228 ( -1.159 4.126 2.449) 4.936 4.272 ( -0.616 -5.311 -1.366) 5.518 4.272 ( -0.616 5.311 -1.366) 5.518 4.337 ( -2.573 -4.510 0.596) 5.227 4.337 ( -2.573 4.510 0.596) 5.227 4.352 ( -2.171 -5.410 -0.724) 5.874 4.352 ( -2.171 5.410 -0.724) 5.874 4.499 ( 1.899 -0.913 2.488) 3.260 4.499 ( 1.899 0.913 2.488) 3.260 4.538 ( 2.913 -0.918 -0.650) 3.123 4.538 ( 2.913 0.918 -0.650) 3.123 4.604 ( 1.069 -3.615 -0.007) 3.770 4.604 ( 1.069 3.615 -0.007) 3.770 4.647 ( 0.652 -5.098 -3.514) 6.226 4.647 ( 0.652 5.098 -3.514) 6.226 4.764 ( 1.808 -5.604 3.367) 6.783 4.764 ( 1.808 5.604 3.367) 6.783 4.795 ( 1.501 -3.421 -0.103) 3.738 4.795 ( 1.501 3.421 -0.103) 3.738 4.985 ( 1.115 -2.547 6.625) 7.185 4.985 ( 1.115 2.547 6.625) 7.185 5.062 ( -0.628 -2.377 2.073) 3.216 5.062 ( -0.628 2.377 2.073) 3.216 5.131 ( -2.113 -3.733 -4.802) 6.439 5.131 ( -2.113 3.733 -4.802) 6.439 5.148 ( -1.237 -3.563 -4.074) 5.552 5.148 ( -1.237 3.563 -4.074) 5.552 5.381 ( -0.536 -0.846 0.174) 1.016 5.381 ( -0.536 0.846 0.174) 1.016 5.393 ( -0.058 -0.310 -0.775) 0.837 5.393 ( -0.058 0.310 -0.775) 0.837 5.569 ( -3.892 -1.091 0.714) 4.105 5.569 ( -3.892 1.091 0.714) 4.105 5.588 ( -2.327 -0.777 -0.955) 2.633 5.588 ( -2.327 0.777 -0.955) 2.633 5.711 ( -4.437 -0.640 0.907) 4.574 5.711 ( -4.437 0.640 0.907) 4.574 5.746 ( -4.734 -1.448 -2.276) 5.449 5.746 ( -4.734 1.448 -2.276) 5.449 5.832 ( -2.251 -4.194 1.113) 4.888 5.832 ( -2.251 4.194 1.113) 4.888 5.852 ( -2.859 -4.654 -0.523) 5.487 5.852 ( -2.859 4.654 -0.523) 5.487 5.969 ( 2.199 -4.519 0.179) 5.029 5.969 ( 2.199 4.519 0.179) 5.029 5.978 ( 1.729 -4.232 -0.496) 4.599 5.978 ( 1.729 4.232 -0.496) 4.599 6.105 ( 0.815 -5.058 3.053) 5.963 6.105 ( 0.815 5.058 3.053) 5.963 6.148 ( 0.749 -4.966 -1.369) 5.205 6.148 ( 0.749 4.966 -1.369) 5.205 6.608 ( 2.351 -2.304 0.450) 3.322 6.608 ( 2.351 2.304 0.450) 3.322 6.638 ( 3.514 -1.186 -3.100) 4.834 6.638 ( 3.514 1.186 -3.100) 4.834 6.802 ( 4.804 -0.771 3.582) 6.042 6.802 ( 4.804 0.771 3.582) 6.042 6.865 ( 4.079 -1.591 -3.413) 5.551 6.865 ( 4.079 1.591 -3.413) 5.551 7.907 ( 1.998 -0.844 5.993) 6.374 7.907 ( 1.998 0.844 5.993) 6.374 8.007 ( 0.906 -2.560 -4.579) 5.324 8.007 ( 0.906 2.560 -4.579) 5.324 8.184 ( 3.684 -2.578 3.380) 5.625 8.184 ( 3.684 2.578 3.380) 5.625 8.245 ( 4.808 -1.778 -1.826) 5.442 8.245 ( 4.808 1.778 -1.826) 5.442 8.473 ( -1.299 -2.151 -0.218) 2.522 8.473 ( -1.299 2.151 -0.218) 2.522 8.504 ( -0.819 -0.501 -2.804) 2.964 8.504 ( -0.819 0.501 -2.804) 2.964 8.920 ( -0.153 -5.787 5.178) 7.767 8.920 ( -0.153 5.787 5.178) 7.767 9.003 ( -0.964 -7.398 -3.079) 8.071 9.003 ( -0.964 7.398 -3.079) 8.071 9.476 ( -3.528 -3.146 11.091) 12.056 9.476 ( -3.528 3.146 11.091) 12.056 9.684 ( -6.723 -4.744 -10.408) 13.268 9.684 ( -6.723 4.744 -10.408) 13.268 10.065 ( -4.464 -1.256 2.669) 5.351 10.065 ( -4.464 1.256 2.669) 5.351 10.110 ( -4.948 -3.824 -2.062) 6.585 10.110 ( -4.948 3.824 -2.062) 6.585 13.623 ( 0.910 -1.595 0.335) 1.867 13.623 ( 0.910 1.595 0.335) 1.867 13.632 ( 1.679 -1.829 -0.778) 2.601 13.632 ( 1.679 1.829 -0.778) 2.601 13.711 ( 3.249 -1.919 4.221) 5.662 13.711 ( 3.249 1.919 4.221) 5.662 13.801 ( 1.818 -1.684 -5.433) 5.972 13.801 ( 1.818 1.684 -5.433) 5.972 13.942 ( 7.143 -6.331 0.342) 9.551 13.942 ( 7.143 6.331 0.342) 9.551 13.952 ( 7.165 -6.026 -0.634) 9.384 13.952 ( 7.165 6.026 -0.634) 9.384 14.506 ( 3.876 -6.009 14.625) 16.280 14.506 ( 3.876 6.009 14.625) 16.280 14.807 ( -0.168 -5.208 -17.869) 18.614 14.807 ( -0.168 5.208 -17.869) 18.614 15.457 ( -0.808 -7.819 9.812) 12.572 15.457 ( -0.808 7.819 9.812) 12.572 15.600 ( -1.656 -8.475 -6.193) 10.626 15.600 ( -1.656 8.475 -6.193) 10.626 15.961 ( -6.420 -1.851 2.801) 7.245 15.961 ( -6.420 1.851 2.801) 7.245 16.003 ( -6.555 -1.699 -1.731) 6.989 16.003 ( -6.555 1.699 -1.731) 6.989 ======================= Grid point 67 (28/30) ======================= q-point: ( 0.25 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 37 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 10.620 -9.569 4.307) 14.930 1.196 ( 10.620 9.569 4.307) 14.930 1.257 ( 10.850 -7.721 2.615) 13.571 1.257 ( 10.850 7.721 2.615) 13.571 1.313 ( 8.629 -9.438 2.118) 12.962 1.313 ( 8.629 9.438 2.118) 12.962 1.476 ( 8.499 -10.002 -10.732) 16.954 1.476 ( 8.499 10.002 -10.732) 16.954 1.691 ( 5.867 -6.805 4.693) 10.137 1.691 ( 5.867 6.805 4.693) 10.137 1.782 ( 4.377 -2.271 -4.509) 6.681 1.782 ( 4.377 2.271 -4.509) 6.681 1.939 ( 9.232 -5.580 4.641) 11.743 1.939 ( 9.232 5.580 4.641) 11.743 1.966 ( 6.276 -6.844 2.510) 9.619 1.966 ( 6.276 6.844 2.510) 9.619 2.093 ( 8.184 -7.619 -1.959) 11.352 2.093 ( 8.184 7.619 -1.959) 11.352 2.116 ( 5.105 -3.619 -2.536) 6.752 2.116 ( 5.105 3.619 -2.536) 6.752 2.259 ( 0.610 -4.218 -1.132) 4.409 2.259 ( 0.610 4.218 -1.132) 4.409 2.286 ( -0.262 -3.953 -3.203) 5.094 2.286 ( -0.262 3.953 -3.203) 5.094 2.391 ( -1.926 -1.915 1.531) 3.118 2.391 ( -1.926 1.915 1.531) 3.118 2.410 ( -1.807 -2.397 -0.750) 3.094 2.410 ( -1.807 2.397 -0.750) 3.094 2.454 ( -4.280 -2.535 4.103) 6.448 2.454 ( -4.280 2.535 4.103) 6.448 2.527 ( -3.146 -1.813 -2.417) 4.361 2.527 ( -3.146 1.813 -2.417) 4.361 2.584 ( -1.983 -0.975 2.822) 3.585 2.584 ( -1.983 0.975 2.822) 3.585 2.627 ( -3.321 -1.338 -1.948) 4.077 2.627 ( -3.321 1.338 -1.948) 4.077 2.697 ( 0.771 -6.919 0.185) 6.964 2.697 ( 0.771 6.919 0.185) 6.964 2.736 ( -0.984 -4.258 -3.673) 5.709 2.736 ( -0.984 4.258 -3.673) 5.709 2.860 ( -3.307 -3.525 2.900) 5.636 2.860 ( -3.307 3.525 2.900) 5.636 2.912 ( -3.414 -3.242 -1.679) 4.998 2.912 ( -3.414 3.242 -1.679) 4.998 3.009 ( -3.064 -2.964 2.008) 4.712 3.009 ( -3.064 2.964 2.008) 4.712 3.038 ( -0.710 -0.622 1.103) 1.452 3.038 ( -0.710 0.622 1.103) 1.452 3.104 ( 0.599 -2.591 1.778) 3.200 3.104 ( 0.599 2.591 1.778) 3.200 3.126 ( -1.246 -1.266 -0.555) 1.861 3.126 ( -1.246 1.266 -0.555) 1.861 3.150 ( 1.224 -1.249 -0.831) 1.936 3.150 ( 1.224 1.249 -0.831) 1.936 3.201 ( -0.282 -3.240 -4.238) 5.342 3.201 ( -0.282 3.240 -4.238) 5.342 3.270 ( -3.020 -2.569 1.960) 4.423 3.270 ( -3.020 2.569 1.960) 4.423 3.315 ( -2.540 -1.535 -1.485) 3.318 3.315 ( -2.540 1.535 -1.485) 3.318 3.379 ( -1.176 -1.045 5.440) 5.663 3.379 ( -1.176 1.045 5.440) 5.663 3.446 ( -3.698 -1.226 -1.328) 4.116 3.446 ( -3.698 1.226 -1.328) 4.116 3.514 ( 0.021 -1.368 4.498) 4.702 3.514 ( 0.021 1.368 4.498) 4.702 3.625 ( 1.565 -3.124 -4.409) 5.626 3.625 ( 1.565 3.124 -4.409) 5.626 3.710 ( -0.855 -4.078 1.909) 4.583 3.710 ( -0.855 4.078 1.909) 4.583 3.780 ( -2.193 -4.904 -4.101) 6.758 3.780 ( -2.193 4.904 -4.101) 6.758 3.839 ( 0.638 -6.231 1.877) 6.539 3.839 ( 0.638 6.231 1.877) 6.539 3.878 ( 0.555 -3.870 -1.633) 4.237 3.878 ( 0.555 3.870 -1.633) 4.237 3.969 ( -2.037 -3.273 0.587) 3.900 3.969 ( -2.037 3.273 0.587) 3.900 3.995 ( -1.276 -1.599 -1.494) 2.533 3.995 ( -1.276 1.599 -1.494) 2.533 4.070 ( 0.971 -6.024 3.077) 6.834 4.070 ( 0.971 6.024 3.077) 6.834 4.115 ( -2.184 -4.812 -1.306) 5.444 4.115 ( -2.184 4.812 -1.306) 5.444 4.200 ( -0.726 -4.455 2.583) 5.200 4.200 ( -0.726 4.455 2.583) 5.200 4.258 ( 0.441 -2.191 -2.115) 3.077 4.258 ( 0.441 2.191 -2.115) 3.077 4.330 ( 0.445 -4.611 0.437) 4.653 4.330 ( 0.445 4.611 0.437) 4.653 4.360 ( 3.024 -4.127 -1.987) 5.489 4.360 ( 3.024 4.127 -1.987) 5.489 4.517 ( 0.296 -1.351 2.394) 2.764 4.517 ( 0.296 1.351 2.394) 2.764 4.579 ( 0.950 -1.208 -2.921) 3.301 4.579 ( 0.950 1.208 -2.921) 3.301 4.630 ( 1.514 -2.867 0.927) 3.372 4.630 ( 1.514 2.867 0.927) 3.372 4.660 ( 0.707 -4.219 -1.700) 4.603 4.660 ( 0.707 4.219 -1.700) 4.603 4.806 ( 1.499 -4.410 2.621) 5.344 4.806 ( 1.499 4.410 2.621) 5.344 4.825 ( 1.078 -3.455 0.685) 3.683 4.825 ( 1.078 3.455 0.685) 3.683 4.973 ( -3.587 -2.515 2.435) 5.012 4.973 ( -3.587 2.515 2.435) 5.012 5.026 ( -4.632 -1.792 -0.872) 5.043 5.026 ( -4.632 1.792 -0.872) 5.043 5.058 ( -0.798 -3.114 1.681) 3.627 5.058 ( -0.798 3.114 1.681) 3.627 5.137 ( -0.576 -3.924 -4.469) 5.975 5.137 ( -0.576 3.924 -4.469) 5.975 5.384 ( 0.702 -2.986 1.009) 3.230 5.384 ( 0.702 2.986 1.009) 3.230 5.409 ( 1.655 -2.616 -1.041) 3.266 5.409 ( 1.655 2.616 -1.041) 3.266 5.494 ( -3.849 -1.789 1.199) 4.411 5.494 ( -3.849 1.789 1.199) 4.411 5.534 ( -3.537 -0.540 -2.583) 4.413 5.534 ( -3.537 0.540 -2.583) 4.413 5.604 ( -5.682 -1.439 1.041) 5.953 5.604 ( -5.682 1.439 1.041) 5.953 5.628 ( -5.781 -0.674 -1.065) 5.916 5.628 ( -5.781 0.674 -1.065) 5.916 5.754 ( -5.079 -2.544 2.111) 6.060 5.754 ( -5.079 2.544 2.111) 6.060 5.783 ( -4.280 -2.987 -1.020) 5.318 5.783 ( -4.280 2.987 -1.020) 5.318 6.024 ( 3.168 -3.148 0.969) 4.570 6.024 ( 3.168 3.148 0.969) 4.570 6.041 ( 3.925 -3.637 -0.551) 5.379 6.041 ( 3.925 3.637 -0.551) 5.379 6.120 ( 0.580 -4.828 2.042) 5.274 6.120 ( 0.580 4.828 2.042) 5.274 6.160 ( 0.465 -4.116 -1.849) 4.537 6.160 ( 0.465 4.116 -1.849) 4.537 6.677 ( 4.593 -1.161 0.784) 4.802 6.677 ( 4.593 1.161 0.784) 4.802 6.720 ( 4.690 -2.403 -4.395) 6.862 6.720 ( 4.690 2.403 -4.395) 6.862 6.909 ( 5.398 -2.574 3.697) 7.031 6.909 ( 5.398 2.574 3.697) 7.031 6.953 ( 4.648 -2.565 -1.401) 5.490 6.953 ( 4.648 2.565 -1.401) 5.490 7.958 ( 3.005 -1.566 4.932) 5.984 7.958 ( 3.005 1.566 4.932) 5.984 8.042 ( 2.262 -3.161 -3.042) 4.936 8.042 ( 2.262 3.161 -3.042) 4.936 8.211 ( -1.547 -2.026 1.279) 2.852 8.211 ( -1.547 2.026 1.279) 2.852 8.275 ( -1.498 -2.093 -3.161) 4.077 8.275 ( -1.498 2.093 -3.161) 4.077 8.502 ( 4.282 -4.667 2.213) 6.709 8.502 ( 4.282 4.667 2.213) 6.709 8.551 ( 5.645 -5.473 -1.939) 8.098 8.551 ( 5.645 5.473 -1.939) 8.098 8.907 ( -1.189 -5.176 3.803) 6.532 8.907 ( -1.189 5.176 3.803) 6.532 8.970 ( -2.362 -8.085 -2.522) 8.793 8.970 ( -2.362 8.085 -2.522) 8.793 9.408 ( -2.928 -1.563 6.159) 6.996 9.408 ( -2.928 1.563 6.159) 6.996 9.536 ( -7.629 -1.418 -6.998) 10.449 9.536 ( -7.629 1.418 -6.998) 10.449 9.953 ( -6.685 -1.395 2.289) 7.203 9.953 ( -6.685 1.395 2.289) 7.203 9.989 ( -7.135 -2.076 -1.559) 7.592 9.989 ( -7.135 2.076 -1.559) 7.592 13.645 ( 1.583 -0.755 1.583) 2.362 13.645 ( 1.583 0.755 1.583) 2.362 13.683 ( 2.647 -1.686 -2.591) 4.070 13.683 ( 2.647 1.686 -2.591) 4.070 13.785 ( 3.561 -3.770 2.987) 5.985 13.785 ( 3.561 3.770 2.987) 5.985 13.838 ( 1.850 -4.333 -2.785) 5.473 13.838 ( 1.850 4.333 -2.785) 5.473 14.076 ( 6.464 -5.934 1.106) 8.844 14.076 ( 6.464 5.934 1.106) 8.844 14.095 ( 6.991 -6.471 -0.944) 9.573 14.095 ( 6.991 6.471 -0.944) 9.573 14.621 ( 7.628 -5.209 9.278) 13.092 14.621 ( 7.628 5.209 9.278) 13.092 14.819 ( 1.620 -8.980 -11.696) 14.834 14.819 ( 1.620 8.980 -11.696) 14.834 15.448 ( 0.037 -5.584 7.142) 9.065 15.448 ( 0.037 5.584 7.142) 9.065 15.560 ( -2.267 -6.671 -5.123) 8.712 15.560 ( -2.267 6.671 -5.123) 8.712 15.809 ( -8.662 -2.752 2.365) 9.391 15.809 ( -8.662 2.752 2.365) 9.391 15.846 ( -9.138 -2.062 -1.535) 9.493 15.846 ( -9.138 2.062 -1.535) 9.493 ======================= Grid point 69 (29/30) ======================= q-point: ( 0.38 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 11.993 -6.015 1.568) 13.508 1.419 ( 11.993 6.015 1.568) 13.508 1.462 ( 10.243 -4.582 -2.269) 11.448 1.462 ( 10.243 4.582 -2.269) 11.448 1.524 ( 12.394 -8.213 5.770) 15.948 1.524 ( 12.394 8.213 5.770) 15.948 1.644 ( 7.868 -7.846 -6.912) 13.086 1.644 ( 7.868 7.846 -6.912) 13.086 1.764 ( 1.099 -6.751 1.757) 7.062 1.764 ( 1.099 6.751 1.757) 7.062 1.801 ( -2.221 -2.111 -1.739) 3.523 1.801 ( -2.221 2.111 -1.739) 3.523 2.005 ( -1.627 -3.195 2.520) 4.382 2.005 ( -1.627 3.195 2.520) 4.382 2.051 ( -0.283 -6.261 -0.533) 6.290 2.051 ( -0.283 6.261 -0.533) 6.290 2.149 ( -0.131 -1.389 0.468) 1.471 2.149 ( -0.131 1.389 0.468) 1.471 2.185 ( -0.225 -2.785 -2.390) 3.677 2.185 ( -0.225 2.785 -2.390) 3.677 2.231 ( -2.841 -2.348 1.734) 4.073 2.231 ( -2.841 2.348 1.734) 4.073 2.260 ( -4.350 -3.048 -1.169) 5.438 2.260 ( -4.350 3.048 -1.169) 5.438 2.349 ( 0.505 -0.475 1.279) 1.455 2.349 ( 0.505 0.475 1.279) 1.455 2.386 ( 0.706 -2.424 -1.318) 2.848 2.386 ( 0.706 2.424 -1.318) 2.848 2.435 ( 2.092 -1.511 3.388) 4.259 2.435 ( 2.092 1.511 3.388) 4.259 2.498 ( -0.830 -2.106 0.382) 2.296 2.498 ( -0.830 2.106 0.382) 2.296 2.584 ( 1.887 -1.256 0.376) 2.297 2.584 ( 1.887 1.256 0.376) 2.297 2.592 ( 0.613 -0.661 -1.589) 1.827 2.592 ( 0.613 0.661 -1.589) 1.827 2.690 ( -0.859 -4.298 -1.438) 4.612 2.690 ( -0.859 4.298 -1.438) 4.612 2.715 ( -2.512 -1.783 -3.506) 4.667 2.715 ( -2.512 1.783 -3.506) 4.667 2.839 ( -0.577 -6.861 3.407) 7.682 2.839 ( -0.577 6.861 3.407) 7.682 2.879 ( -0.594 -6.027 0.461) 6.073 2.879 ( -0.594 6.027 0.461) 6.073 2.921 ( -3.880 -3.236 1.566) 5.290 2.921 ( -3.880 3.236 1.566) 5.290 2.965 ( -3.666 -6.339 -2.370) 7.697 2.965 ( -3.666 6.339 -2.370) 7.697 3.092 ( -0.006 -5.034 2.516) 5.628 3.092 ( -0.006 5.034 2.516) 5.628 3.142 ( 0.122 -6.412 -1.098) 6.506 3.142 ( 0.122 6.412 -1.098) 6.506 3.182 ( 0.579 -2.143 -0.300) 2.240 3.182 ( 0.579 2.143 -0.300) 2.240 3.196 ( 0.495 -0.833 -1.995) 2.218 3.196 ( 0.495 0.833 -1.995) 2.218 3.257 ( 0.788 -0.868 2.391) 2.663 3.257 ( 0.788 0.868 2.391) 2.663 3.293 ( -0.137 -0.757 -0.132) 0.781 3.293 ( -0.137 0.757 -0.132) 0.781 3.355 ( -0.599 -1.429 0.235) 1.567 3.355 ( -0.599 1.429 0.235) 1.567 3.392 ( -1.620 -3.332 -2.928) 4.722 3.392 ( -1.620 3.332 -2.928) 4.722 3.544 ( 2.454 -1.546 5.432) 6.158 3.544 ( 2.454 1.546 5.432) 6.158 3.611 ( -1.769 -2.992 0.433) 3.503 3.611 ( -1.769 2.992 0.433) 3.503 3.712 ( 0.240 -2.869 -2.334) 3.706 3.712 ( 0.240 2.869 -2.334) 3.706 3.734 ( -1.407 -3.932 -5.315) 6.760 3.734 ( -1.407 3.932 -5.315) 6.760 3.842 ( -0.517 -3.511 1.960) 4.054 3.842 ( -0.517 3.511 1.960) 4.054 3.875 ( -0.368 -1.982 -1.580) 2.562 3.875 ( -0.368 1.982 -1.580) 2.562 3.950 ( -1.097 -2.993 2.404) 3.993 3.950 ( -1.097 2.993 2.404) 3.993 3.980 ( -1.456 -5.052 -0.349) 5.269 3.980 ( -1.456 5.052 -0.349) 5.269 4.062 ( 0.186 -3.549 1.623) 3.906 4.062 ( 0.186 3.549 1.623) 3.906 4.105 ( 2.539 -2.623 -2.167) 4.246 4.105 ( 2.539 2.623 -2.167) 4.246 4.212 ( -0.307 -3.841 5.734) 6.908 4.212 ( -0.307 3.841 5.734) 6.908 4.283 ( 1.885 -5.642 0.603) 5.979 4.283 ( 1.885 5.642 0.603) 5.979 4.356 ( 1.749 -4.109 -2.118) 4.943 4.356 ( 1.749 4.109 -2.118) 4.943 4.408 ( 2.163 -2.172 -3.998) 5.038 4.408 ( 2.163 2.172 -3.998) 5.038 4.520 ( -0.087 -3.519 2.455) 4.291 4.520 ( -0.087 3.519 2.455) 4.291 4.571 ( -1.703 -2.552 -1.587) 3.455 4.571 ( -1.703 2.552 -1.587) 3.455 4.653 ( 0.030 -2.186 1.639) 2.732 4.653 ( 0.030 2.186 1.639) 2.732 4.680 ( 1.652 -1.643 -0.894) 2.495 4.680 ( 1.652 1.643 -0.894) 2.495 4.748 ( -5.396 -2.568 1.376) 6.132 4.748 ( -5.396 2.568 1.376) 6.132 4.798 ( -5.217 -2.235 -2.430) 6.174 4.798 ( -5.217 2.235 -2.430) 6.174 4.939 ( 2.443 -1.992 2.997) 4.350 4.939 ( 2.443 1.992 2.997) 4.350 4.988 ( 1.374 -2.347 -1.486) 3.099 4.988 ( 1.374 2.347 -1.486) 3.099 5.068 ( 0.496 -1.157 1.792) 2.190 5.068 ( 0.496 1.157 1.792) 2.190 5.117 ( -1.670 -2.289 -2.984) 4.114 5.117 ( -1.670 2.289 -2.984) 4.114 5.372 ( -3.256 -3.209 1.964) 4.975 5.372 ( -3.256 3.209 1.964) 4.975 5.397 ( -5.112 -0.869 0.217) 5.190 5.397 ( -5.112 0.869 0.217) 5.190 5.449 ( 0.951 -1.408 -0.541) 1.783 5.449 ( 0.951 1.408 -0.541) 1.783 5.470 ( -0.405 -0.330 -1.532) 1.619 5.470 ( -0.405 0.330 -1.532) 1.619 5.537 ( -0.807 -3.320 1.845) 3.883 5.537 ( -0.807 3.320 1.845) 3.883 5.580 ( 0.243 -0.994 -2.562) 2.759 5.580 ( 0.243 0.994 -2.562) 2.759 5.656 ( -4.860 -2.024 2.376) 5.776 5.656 ( -4.860 2.024 2.376) 5.776 5.697 ( -4.443 -1.003 -1.852) 4.917 5.697 ( -4.443 1.003 -1.852) 4.917 6.079 ( 2.371 -2.840 1.820) 4.123 6.079 ( 2.371 2.840 1.820) 4.123 6.106 ( 2.435 -3.197 0.134) 4.021 6.106 ( 2.435 3.197 0.134) 4.021 6.127 ( 0.366 -3.551 0.787) 3.655 6.127 ( 0.366 3.551 0.787) 3.655 6.164 ( -0.132 -3.413 -1.854) 3.887 6.164 ( -0.132 3.413 -1.854) 3.887 6.768 ( 4.434 -2.552 0.556) 5.146 6.768 ( 4.434 2.552 0.556) 5.146 6.802 ( 3.300 -2.267 -3.424) 5.268 6.802 ( 3.300 2.267 -3.424) 5.268 6.990 ( 3.089 -1.512 3.198) 4.697 6.990 ( 3.089 1.512 3.198) 4.697 7.025 ( 2.261 -0.694 -0.845) 2.512 7.025 ( 2.261 0.694 -0.845) 2.512 8.013 ( 2.600 -2.780 4.493) 5.889 8.013 ( 2.600 2.780 4.493) 5.889 8.073 ( 0.393 -4.075 0.951) 4.203 8.073 ( 0.393 4.075 0.951) 4.203 8.174 ( -1.065 -1.814 -2.757) 3.468 8.174 ( -1.065 1.814 -2.757) 3.468 8.226 ( -2.789 -3.140 -5.082) 6.593 8.226 ( -2.789 3.140 -5.082) 6.593 8.604 ( 5.292 -5.645 4.221) 8.814 8.604 ( 5.292 5.645 4.221) 8.814 8.654 ( 3.897 -3.926 -0.387) 5.545 8.654 ( 3.897 3.926 -0.387) 5.545 8.881 ( -1.215 -1.785 1.388) 2.567 8.881 ( -1.215 1.785 1.388) 2.567 8.919 ( -2.719 -7.392 -2.109) 8.154 8.919 ( -2.719 7.392 -2.109) 8.154 9.372 ( -0.804 -1.580 2.132) 2.773 9.372 ( -0.804 1.580 2.132) 2.773 9.420 ( -4.138 -0.545 -2.704) 4.973 9.420 ( -4.138 0.545 -2.704) 4.973 9.835 ( -4.858 -1.219 1.343) 5.186 9.835 ( -4.858 1.219 1.343) 5.186 9.858 ( -5.821 -0.877 -1.083) 5.986 9.858 ( -5.821 0.877 -1.083) 5.986 13.681 ( 1.992 -0.380 1.590) 2.577 13.681 ( 1.992 0.380 1.590) 2.577 13.718 ( 0.881 -0.495 -2.455) 2.655 13.718 ( 0.881 0.495 -2.455) 2.655 13.826 ( 0.937 -2.511 2.067) 3.384 13.826 ( 0.937 2.511 2.067) 3.384 13.857 ( -0.125 -4.441 -1.254) 4.616 13.857 ( -0.125 4.441 -1.254) 4.616 14.193 ( 5.311 -3.013 0.957) 6.180 14.193 ( 5.311 3.013 0.957) 6.180 14.210 ( 4.658 -4.842 -0.858) 6.773 14.210 ( 4.658 4.842 -0.858) 6.773 14.769 ( 6.904 -3.351 4.098) 8.700 14.769 ( 6.904 3.351 4.098) 8.700 14.859 ( 1.832 -7.658 -5.260) 9.469 14.859 ( 1.832 7.658 -5.260) 9.469 15.465 ( 1.932 -3.853 3.452) 5.522 15.465 ( 1.932 3.853 3.452) 5.522 15.525 ( -0.976 -4.742 -2.976) 5.683 15.525 ( -0.976 4.742 -2.976) 5.683 15.651 ( -7.324 -2.993 1.535) 8.059 15.651 ( -7.324 2.993 1.535) 8.059 15.674 ( -8.253 -2.429 -0.956) 8.656 15.674 ( -8.253 2.429 -0.956) 8.656 ======================= Grid point 71 (30/30) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( -1.561 -1.197 -0.893) 2.160 1.600 ( -0.174 -0.911 -0.893) 1.288 1.600 ( 0.174 0.911 -0.893) 1.288 1.600 ( 1.561 1.197 -0.893) 2.160 1.694 ( -0.441 -1.525 0.026) 1.587 1.694 ( 0.386 -1.521 0.026) 1.570 1.694 ( -0.386 1.521 0.026) 1.570 1.694 ( 0.441 1.525 0.026) 1.587 1.747 ( -5.129 -1.320 1.591) 5.530 1.747 ( -4.887 1.067 1.591) 5.249 1.747 ( 4.887 -1.066 1.591) 5.249 1.747 ( 5.129 1.320 1.591) 5.530 1.972 ( -3.312 -3.178 -1.494) 4.827 1.972 ( 3.001 -3.099 -1.494) 4.566 1.972 ( -3.001 3.099 -1.494) 4.566 1.972 ( 3.312 3.178 -1.494) 4.827 2.170 ( -0.764 -1.795 -0.261) 1.968 2.170 ( 0.751 -1.793 -0.261) 1.962 2.170 ( -0.751 1.793 -0.261) 1.962 2.170 ( 0.764 1.795 -0.261) 1.968 2.202 ( -0.664 -2.960 -0.356) 3.055 2.202 ( 0.466 -2.951 -0.356) 3.009 2.202 ( -0.466 2.951 -0.356) 3.009 2.202 ( 0.664 2.960 -0.356) 3.055 2.378 ( -1.161 -1.454 1.488) 2.383 2.378 ( -0.181 -1.337 1.488) 2.009 2.378 ( 0.181 1.337 1.488) 2.009 2.378 ( 1.161 1.454 1.488) 2.383 2.471 ( -0.981 -2.892 2.101) 3.707 2.471 ( 0.401 -2.857 2.101) 3.569 2.471 ( -0.401 2.857 2.101) 3.569 2.471 ( 0.981 2.892 2.101) 3.707 2.631 ( -2.450 -1.968 -3.076) 4.398 2.631 ( 1.607 -1.737 -3.076) 3.881 2.631 ( -1.607 1.737 -3.076) 3.881 2.631 ( 2.450 1.968 -3.076) 4.398 2.662 ( -2.690 -1.875 -0.797) 3.375 2.662 ( 0.085 -1.307 -0.797) 1.534 2.662 ( -0.085 1.307 -0.797) 1.534 2.662 ( 2.690 1.875 -0.797) 3.375 2.842 ( -1.619 -3.726 1.628) 4.376 2.842 ( 1.551 -3.718 1.628) 4.345 2.842 ( -1.551 3.718 1.628) 4.345 2.842 ( 1.619 3.726 1.628) 4.376 2.918 ( -0.848 -4.752 0.805) 4.894 2.918 ( 0.221 -4.734 0.805) 4.807 2.918 ( -0.221 4.734 0.805) 4.807 2.918 ( 0.848 4.752 0.805) 4.894 3.123 ( -2.232 -4.602 0.975) 5.207 3.123 ( 2.224 -4.601 0.975) 5.203 3.123 ( -2.224 4.601 0.975) 5.203 3.123 ( 2.232 4.602 0.975) 5.207 3.185 ( -0.904 -3.209 -2.362) 4.086 3.185 ( 0.536 -3.189 -2.362) 4.004 3.185 ( -0.536 3.189 -2.362) 4.004 3.185 ( 0.904 3.209 -2.362) 4.086 3.283 ( -1.198 -0.607 2.646) 2.967 3.283 ( -0.243 -0.157 2.646) 2.662 3.283 ( 0.243 0.157 2.646) 2.662 3.283 ( 1.198 0.607 2.646) 2.967 3.369 ( -0.780 -3.151 -2.984) 4.410 3.369 ( 0.517 -3.138 -2.984) 4.361 3.369 ( -0.517 3.138 -2.984) 4.361 3.369 ( 0.780 3.151 -2.984) 4.410 3.586 ( -1.548 -1.848 3.141) 3.959 3.586 ( 1.306 -1.801 3.141) 3.849 3.586 ( -1.306 1.801 3.141) 3.849 3.586 ( 1.548 1.848 3.141) 3.959 3.710 ( -1.003 -2.416 -4.539) 5.239 3.710 ( 0.940 -2.409 -4.539) 5.225 3.710 ( -0.940 2.409 -4.539) 5.225 3.710 ( 1.003 2.416 -4.539) 5.239 3.876 ( -3.716 -2.221 2.646) 5.074 3.876 ( 0.662 -1.260 2.646) 3.005 3.876 ( -0.662 1.260 2.646) 3.005 3.876 ( 3.716 2.221 2.646) 5.074 3.920 ( -3.545 -2.363 -1.435) 4.496 3.920 ( 3.474 -2.337 -1.435) 4.426 3.920 ( -3.474 2.337 -1.435) 4.426 3.920 ( 3.545 2.363 -1.435) 4.496 4.124 ( -4.211 -5.554 4.702) 8.408 4.124 ( 3.616 -5.448 4.702) 8.054 4.124 ( -3.616 5.448 4.702) 8.054 4.124 ( 4.211 5.554 4.702) 8.408 4.235 ( -5.972 -2.552 -5.112) 8.265 4.235 ( -3.182 -0.357 -5.112) 6.032 4.235 ( 3.182 0.357 -5.112) 6.032 4.235 ( 5.972 2.552 -5.112) 8.265 4.428 ( -3.046 -2.478 1.816) 4.326 4.428 ( -0.687 -1.985 1.816) 2.776 4.428 ( 0.687 1.985 1.816) 2.776 4.428 ( 3.046 2.478 1.816) 4.326 4.516 ( -1.578 -3.428 0.491) 3.806 4.516 ( 1.578 -3.428 0.491) 3.806 4.516 ( -1.578 3.428 0.491) 3.806 4.516 ( 1.578 3.428 0.491) 3.806 4.665 ( -2.678 -2.061 2.026) 3.940 4.665 ( 0.756 -1.612 2.026) 2.698 4.665 ( -0.756 1.612 2.026) 2.698 4.665 ( 2.678 2.061 2.026) 3.940 4.723 ( -2.147 -1.808 -3.194) 4.251 4.723 ( 2.011 -1.768 -3.194) 4.168 4.723 ( -2.011 1.768 -3.194) 4.168 4.723 ( 2.147 1.808 -3.194) 4.251 5.003 ( -1.879 -1.565 0.840) 2.586 5.003 ( 1.874 -1.564 0.840) 2.581 5.003 ( -1.874 1.564 0.840) 2.581 5.003 ( 1.879 1.565 0.840) 2.586 5.078 ( -1.440 -1.163 -0.643) 1.960 5.078 ( 1.272 -1.113 -0.643) 1.808 5.078 ( -1.272 1.113 -0.643) 1.808 5.078 ( 1.440 1.163 -0.643) 1.960 5.329 ( -0.641 -0.713 0.180) 0.976 5.329 ( 0.601 -0.704 0.180) 0.943 5.329 ( -0.601 0.704 0.180) 0.943 5.329 ( 0.641 0.713 0.180) 0.976 5.468 ( -0.631 -0.568 -0.105) 0.855 5.468 ( 0.028 -0.472 -0.105) 0.484 5.468 ( -0.028 0.472 -0.105) 0.484 5.468 ( 0.631 0.568 -0.105) 0.855 5.567 ( -2.781 -3.936 2.463) 5.412 5.567 ( 1.242 -3.735 2.463) 4.643 5.567 ( -1.242 3.735 2.463) 4.643 5.567 ( 2.781 3.936 2.463) 5.412 5.622 ( -2.400 -2.046 -2.835) 4.241 5.622 ( -0.591 -1.683 -2.835) 3.350 5.622 ( 0.591 1.683 -2.835) 3.350 5.622 ( 2.400 2.046 -2.835) 4.241 6.112 ( -1.020 -3.384 2.197) 4.162 6.112 ( 1.020 -3.384 2.197) 4.162 6.112 ( -1.020 3.384 2.197) 4.162 6.112 ( 1.020 3.384 2.197) 4.162 6.151 ( -1.228 -2.939 -1.657) 3.591 6.151 ( 1.226 -2.939 -1.657) 3.590 6.151 ( -1.226 2.939 -1.657) 3.590 6.151 ( 1.228 2.939 -1.657) 3.591 6.826 ( -1.066 -0.752 -0.894) 1.581 6.826 ( 1.061 -0.751 -0.894) 1.578 6.826 ( -1.061 0.751 -0.894) 1.578 6.826 ( 1.066 0.752 -0.894) 1.581 7.032 ( -1.221 -1.356 0.727) 1.964 7.032 ( 1.211 -1.354 0.727) 1.957 7.032 ( -1.211 1.354 0.727) 1.957 7.032 ( 1.221 1.356 0.727) 1.964 8.056 ( -1.720 -4.128 4.135) 6.091 8.056 ( 1.648 -4.121 4.135) 6.066 8.056 ( -1.648 4.121 4.135) 6.066 8.056 ( 1.720 4.128 4.135) 6.091 8.182 ( -1.517 -3.350 -5.544) 6.653 8.182 ( 1.406 -3.338 -5.544) 6.623 8.182 ( -1.406 3.338 -5.544) 6.623 8.182 ( 1.517 3.350 -5.544) 6.653 8.677 ( -1.554 -3.686 3.001) 5.001 8.677 ( 1.411 -3.672 3.001) 4.948 8.677 ( -1.411 3.672 3.001) 4.948 8.677 ( 1.554 3.686 3.001) 5.001 8.878 ( -1.155 -5.042 -1.412) 5.362 8.878 ( 1.142 -5.041 -1.412) 5.358 8.878 ( -1.142 5.041 -1.412) 5.358 8.878 ( 1.155 5.042 -1.412) 5.362 9.374 ( -0.970 -0.950 -0.080) 1.360 9.374 ( 0.970 -0.950 -0.080) 1.360 9.374 ( -0.970 0.950 -0.080) 1.360 9.374 ( 0.970 0.950 -0.080) 1.360 9.791 ( -0.681 -0.292 -0.007) 0.741 9.791 ( -0.681 0.292 -0.007) 0.741 9.791 ( 0.681 -0.292 -0.007) 0.741 9.791 ( 0.681 0.292 -0.007) 0.741 13.714 ( -1.217 -0.564 0.091) 1.344 13.714 ( -0.712 0.274 0.091) 0.769 13.714 ( 0.712 -0.274 0.091) 0.769 13.714 ( 1.217 0.564 0.091) 1.344 13.842 ( -0.971 -1.345 -0.069) 1.660 13.842 ( 0.964 -1.344 -0.069) 1.655 13.842 ( -0.964 1.344 -0.069) 1.655 13.842 ( 0.971 1.345 -0.069) 1.660 14.254 ( -0.522 -1.377 0.087) 1.475 14.254 ( 0.520 -1.376 0.087) 1.474 14.254 ( -0.520 1.376 0.087) 1.474 14.254 ( 0.522 1.377 0.087) 1.475 14.860 ( -2.235 -2.172 -0.298) 3.131 14.860 ( 2.234 -2.172 -0.298) 3.130 14.860 ( -2.234 2.172 -0.298) 3.130 14.860 ( 2.235 2.172 -0.298) 3.131 15.521 ( -2.370 -0.831 -0.150) 2.515 15.521 ( -1.951 0.488 -0.150) 2.016 15.521 ( 1.951 -0.488 -0.150) 2.016 15.521 ( 2.370 0.831 -0.150) 2.515 15.560 ( -1.087 -1.338 0.325) 1.754 15.560 ( 0.766 -1.281 0.325) 1.528 15.560 ( -0.766 1.281 0.325) 1.528 15.560 ( 1.087 1.338 0.325) 1.754 =================== 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 3/18432 10.0 235.408 185.409 250.602 0.000 0.000 0.000 3/18432 20.0 42.241 28.796 29.384 0.000 0.000 -0.000 3/18432 30.0 16.146 10.707 10.451 0.000 0.000 -0.000 3/18432 40.0 8.872 5.899 5.625 0.000 0.000 -0.000 3/18432 50.0 5.869 3.938 3.695 0.000 0.000 -0.000 3/18432 60.0 4.322 2.928 2.716 0.000 0.000 -0.000 3/18432 70.0 3.406 2.326 2.139 0.000 0.000 -0.000 3/18432 80.0 2.809 1.931 1.764 0.000 0.000 -0.000 3/18432 90.0 2.391 1.652 1.503 0.000 0.000 -0.000 3/18432 100.0 2.085 1.447 1.312 0.000 0.000 -0.000 3/18432 110.0 1.851 1.288 1.166 0.000 0.000 -0.000 3/18432 120.0 1.667 1.163 1.051 0.000 0.000 -0.000 3/18432 130.0 1.518 1.061 0.959 0.000 0.000 -0.000 3/18432 140.0 1.395 0.976 0.883 0.000 0.000 -0.000 3/18432 150.0 1.291 0.905 0.819 0.000 0.000 -0.000 3/18432 160.0 1.203 0.844 0.765 0.000 0.000 -0.000 3/18432 170.0 1.127 0.791 0.718 0.000 0.000 -0.000 3/18432 180.0 1.061 0.745 0.677 0.000 0.000 -0.000 3/18432 190.0 1.003 0.704 0.640 0.000 0.000 -0.000 3/18432 200.0 0.951 0.668 0.608 0.000 0.000 -0.000 3/18432 210.0 0.904 0.635 0.579 0.000 0.000 -0.000 3/18432 220.0 0.862 0.606 0.553 0.000 0.000 -0.000 3/18432 230.0 0.824 0.579 0.530 0.000 0.000 -0.000 3/18432 240.0 0.789 0.555 0.508 0.000 0.000 -0.000 3/18432 250.0 0.758 0.532 0.488 0.000 0.000 -0.000 3/18432 260.0 0.728 0.512 0.470 0.000 0.000 -0.000 3/18432 270.0 0.702 0.493 0.453 0.000 0.000 -0.000 3/18432 280.0 0.677 0.475 0.437 0.000 0.000 -0.000 3/18432 290.0 0.653 0.459 0.423 0.000 0.000 -0.000 3/18432 300.0 0.632 0.444 0.409 0.000 0.000 -0.000 3/18432 310.0 0.611 0.429 0.396 0.000 0.000 -0.000 3/18432 320.0 0.592 0.416 0.384 0.000 0.000 -0.000 3/18432 330.0 0.575 0.403 0.373 0.000 0.000 -0.000 3/18432 340.0 0.558 0.392 0.363 0.000 0.000 -0.000 3/18432 350.0 0.542 0.381 0.353 0.000 0.000 -0.000 3/18432 360.0 0.527 0.370 0.343 0.000 0.000 -0.000 3/18432 370.0 0.513 0.360 0.334 0.000 0.000 -0.000 3/18432 380.0 0.500 0.351 0.326 0.000 0.000 -0.000 3/18432 390.0 0.487 0.342 0.318 0.000 0.000 -0.000 3/18432 400.0 0.475 0.333 0.310 0.000 0.000 -0.000 3/18432 410.0 0.464 0.325 0.302 0.000 0.000 -0.000 3/18432 420.0 0.453 0.318 0.295 0.000 0.000 -0.000 3/18432 430.0 0.442 0.310 0.289 0.000 0.000 -0.000 3/18432 440.0 0.432 0.303 0.282 0.000 0.000 -0.000 3/18432 450.0 0.423 0.297 0.276 0.000 0.000 -0.000 3/18432 460.0 0.414 0.290 0.270 0.000 0.000 -0.000 3/18432 470.0 0.405 0.284 0.265 0.000 0.000 -0.000 3/18432 480.0 0.397 0.278 0.259 0.000 0.000 -0.000 3/18432 490.0 0.389 0.273 0.254 0.000 0.000 -0.000 3/18432 500.0 0.381 0.267 0.249 0.000 0.000 -0.000 3/18432 510.0 0.374 0.262 0.245 0.000 0.000 -0.000 3/18432 520.0 0.366 0.257 0.240 0.000 0.000 -0.000 3/18432 530.0 0.360 0.252 0.236 0.000 0.000 -0.000 3/18432 540.0 0.353 0.248 0.231 0.000 0.000 -0.000 3/18432 550.0 0.347 0.243 0.227 0.000 0.000 -0.000 3/18432 560.0 0.340 0.239 0.223 0.000 0.000 -0.000 3/18432 570.0 0.335 0.235 0.219 0.000 0.000 -0.000 3/18432 580.0 0.329 0.231 0.216 0.000 0.000 -0.000 3/18432 590.0 0.323 0.227 0.212 0.000 0.000 -0.000 3/18432 600.0 0.318 0.223 0.209 0.000 0.000 -0.000 3/18432 610.0 0.313 0.219 0.205 0.000 0.000 -0.000 3/18432 620.0 0.308 0.216 0.202 0.000 0.000 -0.000 3/18432 630.0 0.303 0.212 0.199 0.000 0.000 -0.000 3/18432 640.0 0.298 0.209 0.196 0.000 0.000 -0.000 3/18432 650.0 0.294 0.206 0.193 0.000 0.000 -0.000 3/18432 660.0 0.289 0.203 0.190 0.000 0.000 -0.000 3/18432 670.0 0.285 0.200 0.187 0.000 0.000 -0.000 3/18432 680.0 0.281 0.197 0.184 0.000 0.000 -0.000 3/18432 690.0 0.277 0.194 0.182 0.000 0.000 -0.000 3/18432 700.0 0.273 0.191 0.179 0.000 0.000 -0.000 3/18432 710.0 0.269 0.189 0.177 0.000 0.000 -0.000 3/18432 720.0 0.265 0.186 0.174 0.000 0.000 -0.000 3/18432 730.0 0.262 0.184 0.172 0.000 0.000 -0.000 3/18432 740.0 0.258 0.181 0.170 0.000 0.000 -0.000 3/18432 750.0 0.255 0.179 0.167 0.000 0.000 -0.000 3/18432 760.0 0.251 0.176 0.165 0.000 0.000 -0.000 3/18432 770.0 0.248 0.174 0.163 0.000 0.000 -0.000 3/18432 780.0 0.245 0.172 0.161 0.000 0.000 -0.000 3/18432 790.0 0.242 0.170 0.159 0.000 0.000 -0.000 3/18432 800.0 0.239 0.168 0.157 0.000 0.000 -0.000 3/18432 810.0 0.236 0.165 0.155 0.000 0.000 -0.000 3/18432 820.0 0.233 0.163 0.153 0.000 0.000 -0.000 3/18432 830.0 0.230 0.162 0.151 0.000 0.000 -0.000 3/18432 840.0 0.228 0.160 0.150 0.000 0.000 -0.000 3/18432 850.0 0.225 0.158 0.148 0.000 0.000 -0.000 3/18432 860.0 0.222 0.156 0.146 0.000 0.000 -0.000 3/18432 870.0 0.220 0.154 0.145 0.000 0.000 -0.000 3/18432 880.0 0.217 0.152 0.143 0.000 0.000 -0.000 3/18432 890.0 0.215 0.151 0.141 0.000 0.000 -0.000 3/18432 900.0 0.213 0.149 0.140 0.000 0.000 -0.000 3/18432 910.0 0.210 0.147 0.138 0.000 0.000 -0.000 3/18432 920.0 0.208 0.146 0.137 0.000 0.000 -0.000 3/18432 930.0 0.206 0.144 0.135 0.000 0.000 -0.000 3/18432 940.0 0.204 0.143 0.134 0.000 0.000 -0.000 3/18432 950.0 0.201 0.141 0.133 0.000 0.000 -0.000 3/18432 960.0 0.199 0.140 0.131 0.000 0.000 -0.000 3/18432 970.0 0.197 0.138 0.130 0.000 0.000 -0.000 3/18432 980.0 0.195 0.137 0.128 0.000 0.000 -0.000 3/18432 990.0 0.193 0.136 0.127 0.000 0.000 -0.000 3/18432 1000.0 0.191 0.134 0.126 0.000 0.000 -0.000 3/18432 Thermal conductivity related properties were written into "kappa-m843.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:19:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|