----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:21:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.314036849999999 4.314036849999999 12.891337660000000 b 4.314036849999999 -4.314036849999999 12.891337660000000 c 4.314036849999999 4.314036849999999 -12.891337660000000 Atomic positions (fractional): *1 La 0.58449792641191 0.08449792641191 0.50000000000000 138.905 *2 La 0.87500000000000 0.50517660975658 0.13017660975658 138.905 *3 La 0.57243176642518 0.46819699445949 0.61898063452409 138.905 4 La 0.16550207358809 0.16550207358809 0.00000000000000 138.905 5 La 0.84921635993541 0.95345113190109 0.38101936547591 138.905 6 La 0.37500000000000 0.74482339024342 0.86982339024342 138.905 7 La 0.53180300554051 0.15078364006459 0.10423477196568 138.905 8 La 0.25517660975658 0.12500000000000 0.63017660975658 138.905 9 La 0.83449792641191 0.83449792641191 0.00000000000000 138.905 10 La 0.49482339024342 0.62500000000000 0.36982339024342 138.905 11 La 0.04654886809891 0.42756823357482 0.89576522803432 138.905 12 La 0.91550207358809 0.41550207358809 0.50000000000000 138.905 13 La 0.21819699445949 0.82243176642518 0.11898063452409 138.905 14 La 0.90078364006459 0.78180300554051 0.60423477196568 138.905 15 La 0.17756823357482 0.29654886809891 0.39576522803432 138.905 16 La 0.70345113190109 0.09921635993541 0.88101936547591 138.905 *17 S 0.67863845874095 0.78443309549236 0.25465024164436 32.065 *18 S 0.89392393894207 0.14174939200545 0.90083488851065 32.065 19 S 0.85607606105793 0.25691094956859 0.74782545306338 32.065 20 S 0.24091450349480 0.99308905043141 0.09916511148935 32.065 21 S 0.50908549650520 0.10825060799455 0.25217454693662 32.065 22 S 0.07136154125905 0.82601178290341 0.60579463675141 32.065 23 S 0.52978285384800 0.42398821709659 0.74534975835564 32.065 24 S 0.22021714615200 0.46556690450764 0.39420536324859 32.065 *25 S 0.34701248542391 0.43232757323342 0.24765460068879 32.065 26 S 0.56767242676658 0.81532702745537 0.91468491219049 32.065 27 S 0.53443309549236 0.92863845874095 0.75465024164436 32.065 28 S 0.90064211526488 0.65298751457609 0.08531508780951 32.065 29 S 0.17398821709659 0.77978285384800 0.24534975835564 32.065 30 S 0.18467297254463 0.09935788473512 0.75234539931121 32.065 31 S 0.74308905043141 0.49091450349480 0.59916511148935 32.065 32 S 0.89174939200545 0.14392393894207 0.40083488851065 32.065 33 S 0.00691094956859 0.10607606105793 0.24782545306338 32.065 34 S 0.21556690450764 0.47021714615200 0.89420536324859 32.065 35 S 0.57601178290341 0.32136154125905 0.10579463675141 32.065 36 S 0.18232757323342 0.59701248542391 0.74765460068879 32.065 37 S 0.84935788473512 0.43467297254463 0.25234539931121 32.065 38 S 0.85825060799455 0.75908549650520 0.75217454693662 32.065 39 S 0.40298751457609 0.15064211526488 0.58531508780951 32.065 40 S 0.56532702745537 0.81767242676658 0.41468491219049 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.628073699999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.628073699999998 0.000000000000000 c 0.000000000000000 0.000000000000000 25.782675319999999 Atomic positions (fractional): *1 La 0.00000000000000 0.50000000000000 0.08449792641191 138.905 > 1 *2 La 0.38017660975658 0.75000000000000 0.12500000000000 138.905 > 2 *3 La 0.25737293127920 0.36160770324488 0.21082406318029 138.905 > 3 4 La 0.00000000000000 0.00000000000000 0.16550207358809 138.905 > 4 5 La 0.74262706872080 0.63839229675512 0.21082406318029 138.905 > 5 6 La 0.61982339024342 0.25000000000000 0.12500000000000 138.905 > 6 7 La 0.86160770324488 0.24262706872080 0.28917593681971 138.905 > 7 8 La 0.75000000000000 0.88017660975658 0.37500000000000 138.905 > 8 9 La 0.50000000000000 0.50000000000000 0.33449792641191 138.905 > 9 10 La 0.25000000000000 0.11982339024342 0.37500000000000 138.905 > 10 11 La 0.13839229675512 0.75737293127920 0.28917593681971 138.905 > 11 12 La 0.00000000000000 0.50000000000000 0.41550207358809 138.905 > 12 13 La 0.36160770324488 0.75737293127920 0.46082406318029 138.905 > 13 14 La 0.74262706872080 0.86160770324488 0.03917593681971 138.905 > 14 15 La 0.25737293127920 0.13839229675512 0.03917593681971 138.905 > 15 16 La 0.63839229675512 0.24262706872080 0.46082406318029 138.905 > 16 17 La 0.50000000000000 0.00000000000000 0.58449792641191 138.905 > 1 18 La 0.88017660975658 0.25000000000000 0.62500000000000 138.905 > 2 19 La 0.75737293127920 0.86160770324488 0.71082406318029 138.905 > 3 20 La 0.50000000000000 0.50000000000000 0.66550207358809 138.905 > 4 21 La 0.24262706872080 0.13839229675512 0.71082406318029 138.905 > 5 22 La 0.11982339024342 0.75000000000000 0.62500000000000 138.905 > 6 23 La 0.36160770324488 0.74262706872080 0.78917593681971 138.905 > 7 24 La 0.25000000000000 0.38017660975658 0.87500000000000 138.905 > 8 25 La 0.00000000000000 0.00000000000000 0.83449792641191 138.905 > 9 26 La 0.75000000000000 0.61982339024342 0.87500000000000 138.905 > 10 27 La 0.63839229675512 0.25737293127920 0.78917593681971 138.905 > 11 28 La 0.50000000000000 0.00000000000000 0.91550207358809 138.905 > 12 29 La 0.86160770324488 0.25737293127920 0.96082406318029 138.905 > 13 30 La 0.24262706872080 0.36160770324488 0.53917593681971 138.905 > 14 31 La 0.75737293127920 0.63839229675512 0.53917593681971 138.905 > 15 32 La 0.13839229675512 0.74262706872080 0.96082406318029 138.905 > 16 *33 S 0.68022243919789 0.57442780244647 0.10421065629448 32.065 > 17 *34 S 0.07433017078702 0.82650471772363 0.06741922121843 32.065 > 18 35 S 0.07433017078702 0.67349528227637 0.18258077878157 32.065 > 19 36 S 0.92566982921298 0.17349528227636 0.06741922121843 32.065 > 20 37 S 0.92566982921298 0.32650471772363 0.18258077878157 32.065 > 21 38 S 0.68022243919789 0.92557219755353 0.14578934370552 32.065 > 22 39 S 0.31977756080211 0.42557219755352 0.10421065629448 32.065 > 23 40 S 0.31977756080211 0.07442780244647 0.14578934370552 32.065 > 24 *41 S 0.16648484424915 0.08116975643964 0.26584272898427 32.065 > 25 42 S 0.58116975643964 0.33351515575085 0.23415727101573 32.065 > 26 43 S 0.57442780244647 0.18022243919789 0.35421065629448 32.065 > 27 44 S 0.41883024356036 0.66648484424915 0.23415727101573 32.065 > 28 45 S 0.42557219755352 0.81977756080211 0.35421065629448 32.065 > 29 46 S 0.83351515575085 0.91883024356036 0.26584272898427 32.065 > 30 47 S 0.17349528227636 0.42566982921298 0.31741922121843 32.065 > 31 48 S 0.82650471772363 0.57433017078702 0.31741922121843 32.065 > 32 49 S 0.67349528227637 0.57433017078702 0.43258077878157 32.065 > 33 50 S 0.07442780244647 0.81977756080211 0.39578934370552 32.065 > 34 51 S 0.92557219755353 0.18022243919789 0.39578934370552 32.065 > 35 52 S 0.58116975643964 0.16648484424915 0.01584272898427 32.065 > 36 53 S 0.41883024356036 0.83351515575085 0.01584272898427 32.065 > 37 54 S 0.32650471772363 0.42566982921298 0.43258077878157 32.065 > 38 55 S 0.66648484424915 0.91883024356036 0.48415727101573 32.065 > 39 56 S 0.33351515575085 0.08116975643964 0.48415727101573 32.065 > 40 57 S 0.18022243919789 0.07442780244647 0.60421065629448 32.065 > 17 58 S 0.57433017078702 0.32650471772363 0.56741922121843 32.065 > 18 59 S 0.57433017078702 0.17349528227636 0.68258077878157 32.065 > 19 60 S 0.42566982921298 0.67349528227637 0.56741922121843 32.065 > 20 61 S 0.42566982921298 0.82650471772363 0.68258077878157 32.065 > 21 62 S 0.18022243919789 0.42557219755352 0.64578934370552 32.065 > 22 63 S 0.81977756080211 0.92557219755353 0.60421065629448 32.065 > 23 64 S 0.81977756080211 0.57442780244647 0.64578934370552 32.065 > 24 65 S 0.66648484424915 0.58116975643964 0.76584272898427 32.065 > 25 66 S 0.08116975643964 0.83351515575085 0.73415727101573 32.065 > 26 67 S 0.07442780244647 0.68022243919789 0.85421065629448 32.065 > 27 68 S 0.91883024356036 0.16648484424915 0.73415727101573 32.065 > 28 69 S 0.92557219755353 0.31977756080211 0.85421065629448 32.065 > 29 70 S 0.33351515575085 0.41883024356036 0.76584272898427 32.065 > 30 71 S 0.67349528227637 0.92566982921298 0.81741922121843 32.065 > 31 72 S 0.32650471772363 0.07433017078702 0.81741922121843 32.065 > 32 73 S 0.17349528227636 0.07433017078702 0.93258077878157 32.065 > 33 74 S 0.57442780244647 0.31977756080211 0.89578934370552 32.065 > 34 75 S 0.42557219755352 0.68022243919789 0.89578934370552 32.065 > 35 76 S 0.08116975643964 0.66648484424915 0.51584272898427 32.065 > 36 77 S 0.91883024356036 0.33351515575085 0.51584272898427 32.065 > 37 78 S 0.82650471772363 0.92566982921298 0.93258077878157 32.065 > 38 79 S 0.16648484424915 0.41883024356036 0.98415727101573 32.065 > 39 80 S 0.83351515575085 0.58116975643964 0.98415727101573 32.065 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.628073699999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.628073699999998 0.000000000000000 c 0.000000000000000 0.000000000000000 25.782675319999999 Atomic positions (fractional): *1 La 0.00000000000000 0.50000000000000 0.08449792641191 138.905 > 1 *2 La 0.38017660975658 0.75000000000000 0.12500000000000 138.905 > 2 *3 La 0.25737293127920 0.36160770324488 0.21082406318029 138.905 > 3 4 La 0.00000000000000 0.00000000000000 0.16550207358809 138.905 > 4 5 La 0.74262706872080 0.63839229675512 0.21082406318029 138.905 > 5 6 La 0.61982339024342 0.25000000000000 0.12500000000000 138.905 > 6 7 La 0.86160770324488 0.24262706872080 0.28917593681971 138.905 > 7 8 La 0.75000000000000 0.88017660975658 0.37500000000000 138.905 > 8 9 La 0.50000000000000 0.50000000000000 0.33449792641191 138.905 > 9 10 La 0.25000000000000 0.11982339024342 0.37500000000000 138.905 > 10 11 La 0.13839229675512 0.75737293127920 0.28917593681971 138.905 > 11 12 La 0.00000000000000 0.50000000000000 0.41550207358809 138.905 > 12 13 La 0.36160770324488 0.75737293127920 0.46082406318029 138.905 > 13 14 La 0.74262706872080 0.86160770324488 0.03917593681971 138.905 > 14 15 La 0.25737293127920 0.13839229675512 0.03917593681971 138.905 > 15 16 La 0.63839229675512 0.24262706872080 0.46082406318029 138.905 > 16 17 La 0.50000000000000 0.00000000000000 0.58449792641191 138.905 > 1 18 La 0.88017660975658 0.25000000000000 0.62500000000000 138.905 > 2 19 La 0.75737293127920 0.86160770324488 0.71082406318029 138.905 > 3 20 La 0.50000000000000 0.50000000000000 0.66550207358809 138.905 > 4 21 La 0.24262706872080 0.13839229675512 0.71082406318029 138.905 > 5 22 La 0.11982339024342 0.75000000000000 0.62500000000000 138.905 > 6 23 La 0.36160770324488 0.74262706872080 0.78917593681971 138.905 > 7 24 La 0.25000000000000 0.38017660975658 0.87500000000000 138.905 > 8 25 La 0.00000000000000 0.00000000000000 0.83449792641191 138.905 > 9 26 La 0.75000000000000 0.61982339024342 0.87500000000000 138.905 > 10 27 La 0.63839229675512 0.25737293127920 0.78917593681971 138.905 > 11 28 La 0.50000000000000 0.00000000000000 0.91550207358809 138.905 > 12 29 La 0.86160770324488 0.25737293127920 0.96082406318029 138.905 > 13 30 La 0.24262706872080 0.36160770324488 0.53917593681971 138.905 > 14 31 La 0.75737293127920 0.63839229675512 0.53917593681971 138.905 > 15 32 La 0.13839229675512 0.74262706872080 0.96082406318029 138.905 > 16 *33 S 0.68022243919789 0.57442780244647 0.10421065629448 32.065 > 17 *34 S 0.07433017078702 0.82650471772363 0.06741922121843 32.065 > 18 35 S 0.07433017078702 0.67349528227637 0.18258077878157 32.065 > 19 36 S 0.92566982921298 0.17349528227636 0.06741922121843 32.065 > 20 37 S 0.92566982921298 0.32650471772363 0.18258077878157 32.065 > 21 38 S 0.68022243919789 0.92557219755353 0.14578934370552 32.065 > 22 39 S 0.31977756080211 0.42557219755352 0.10421065629448 32.065 > 23 40 S 0.31977756080211 0.07442780244647 0.14578934370552 32.065 > 24 *41 S 0.16648484424915 0.08116975643964 0.26584272898427 32.065 > 25 42 S 0.58116975643964 0.33351515575085 0.23415727101573 32.065 > 26 43 S 0.57442780244647 0.18022243919789 0.35421065629448 32.065 > 27 44 S 0.41883024356036 0.66648484424915 0.23415727101573 32.065 > 28 45 S 0.42557219755352 0.81977756080211 0.35421065629448 32.065 > 29 46 S 0.83351515575085 0.91883024356036 0.26584272898427 32.065 > 30 47 S 0.17349528227636 0.42566982921298 0.31741922121843 32.065 > 31 48 S 0.82650471772363 0.57433017078702 0.31741922121843 32.065 > 32 49 S 0.67349528227637 0.57433017078702 0.43258077878157 32.065 > 33 50 S 0.07442780244647 0.81977756080211 0.39578934370552 32.065 > 34 51 S 0.92557219755353 0.18022243919789 0.39578934370552 32.065 > 35 52 S 0.58116975643964 0.16648484424915 0.01584272898427 32.065 > 36 53 S 0.41883024356036 0.83351515575085 0.01584272898427 32.065 > 37 54 S 0.32650471772363 0.42566982921298 0.43258077878157 32.065 > 38 55 S 0.66648484424915 0.91883024356036 0.48415727101573 32.065 > 39 56 S 0.33351515575085 0.08116975643964 0.48415727101573 32.065 > 40 57 S 0.18022243919789 0.07442780244647 0.60421065629448 32.065 > 17 58 S 0.57433017078702 0.32650471772363 0.56741922121843 32.065 > 18 59 S 0.57433017078702 0.17349528227636 0.68258077878157 32.065 > 19 60 S 0.42566982921298 0.67349528227637 0.56741922121843 32.065 > 20 61 S 0.42566982921298 0.82650471772363 0.68258077878157 32.065 > 21 62 S 0.18022243919789 0.42557219755352 0.64578934370552 32.065 > 22 63 S 0.81977756080211 0.92557219755353 0.60421065629448 32.065 > 23 64 S 0.81977756080211 0.57442780244647 0.64578934370552 32.065 > 24 65 S 0.66648484424915 0.58116975643964 0.76584272898427 32.065 > 25 66 S 0.08116975643964 0.83351515575085 0.73415727101573 32.065 > 26 67 S 0.07442780244647 0.68022243919789 0.85421065629448 32.065 > 27 68 S 0.91883024356036 0.16648484424915 0.73415727101573 32.065 > 28 69 S 0.92557219755353 0.31977756080211 0.85421065629448 32.065 > 29 70 S 0.33351515575085 0.41883024356036 0.76584272898427 32.065 > 30 71 S 0.67349528227637 0.92566982921298 0.81741922121843 32.065 > 31 72 S 0.32650471772363 0.07433017078702 0.81741922121843 32.065 > 32 73 S 0.17349528227636 0.07433017078702 0.93258077878157 32.065 > 33 74 S 0.57442780244647 0.31977756080211 0.89578934370552 32.065 > 34 75 S 0.42557219755352 0.68022243919789 0.89578934370552 32.065 > 35 76 S 0.08116975643964 0.66648484424915 0.51584272898427 32.065 > 36 77 S 0.91883024356036 0.33351515575085 0.51584272898427 32.065 > 37 78 S 0.82650471772363 0.92566982921298 0.93258077878157 32.065 > 38 79 S 0.16648484424915 0.41883024356036 0.98415727101573 32.065 > 39 80 S 0.83351515575085 0.58116975643964 0.98415727101573 32.065 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.4593340 0.0000000 0.0000000 0.0000000 8.4593340 0.0000000 0.0000000 0.0000000 8.2527328 -------------------------- Born effective charges -------------------------- 1 La 3.6171003 0.2651423 0.0000000 -0.3097247 3.6710944 0.0000000 0.0000000 0.0000000 3.3884882 2 La 4.0620651 0.0000000 0.0000000 -0.0000000 4.2588096 -0.6087059 0.0000000 -0.4665849 3.5279578 3 La 3.7969968 0.2132286 -0.0943027 0.3953568 3.3533766 -0.0683076 0.0032884 -0.2034203 3.3464364 4 La 3.6171003 -0.2651423 0.0000000 0.3097247 3.6710944 0.0000000 0.0000000 0.0000000 3.3884882 5 La 3.7969968 0.2132286 0.0943027 0.3953568 3.3533766 0.0683076 -0.0032884 0.2034203 3.3464364 6 La 4.0620651 0.0000000 0.0000000 -0.0000000 4.2588096 0.6087059 0.0000000 0.4665849 3.5279578 7 La 3.3533766 -0.3953568 0.0683076 -0.2132286 3.7969968 -0.0943027 0.2034203 0.0032884 3.3464364 8 La 4.2588096 0.0000000 -0.6087059 -0.0000000 4.0620651 0.0000000 -0.4665849 0.0000000 3.5279578 9 La 3.6710944 -0.3097247 0.0000000 0.2651423 3.6171003 0.0000000 0.0000000 0.0000000 3.3884882 10 La 4.2588096 0.0000000 0.6087059 -0.0000000 4.0620651 0.0000000 0.4665849 0.0000000 3.5279578 11 La 3.3533766 -0.3953568 -0.0683076 -0.2132286 3.7969968 0.0943027 -0.2034203 -0.0032884 3.3464364 12 La 3.6710944 0.3097247 0.0000000 -0.2651423 3.6171003 0.0000000 0.0000000 0.0000000 3.3884882 13 La 3.3533766 0.3953568 -0.0683076 0.2132286 3.7969968 -0.0943027 -0.2034203 0.0032884 3.3464364 14 La 3.7969968 -0.2132286 -0.0943027 -0.3953568 3.3533766 0.0683076 0.0032884 0.2034203 3.3464364 15 La 3.7969968 -0.2132286 0.0943027 -0.3953568 3.3533766 -0.0683076 -0.0032884 -0.2034203 3.3464364 16 La 3.3533766 0.3953568 0.0683076 0.2132286 3.7969968 0.0943027 0.2034203 -0.0032884 3.3464364 17 S -2.6323239 0.1131836 0.1213848 0.4296037 -2.5789063 0.1634180 -0.0208709 -0.1119133 -2.0686574 18 S -2.5021047 -0.3400435 -0.0561989 -0.1016361 -2.5322206 -0.2402688 -0.4261297 -0.4762791 -2.1457742 19 S -2.5021047 0.3400435 0.0561989 0.1016361 -2.5322206 -0.2402688 0.4261297 -0.4762791 -2.1457742 20 S -2.5021047 -0.3400435 0.0561989 -0.1016361 -2.5322206 0.2402688 0.4261297 0.4762791 -2.1457742 21 S -2.5021047 0.3400435 -0.0561989 0.1016361 -2.5322206 0.2402688 -0.4261297 0.4762791 -2.1457742 22 S -2.6323239 -0.1131836 -0.1213848 -0.4296037 -2.5789063 0.1634180 0.0208709 -0.1119133 -2.0686574 23 S -2.6323239 0.1131836 -0.1213848 0.4296037 -2.5789063 -0.1634180 0.0208709 0.1119133 -2.0686574 24 S -2.6323239 -0.1131836 0.1213848 -0.4296037 -2.5789063 -0.1634180 -0.0208709 0.1119133 -2.0686574 25 S -1.5460178 -0.0668658 -0.3957229 0.0383109 -3.1633349 0.1824277 -0.4044261 -0.4264015 -2.5902278 26 S -3.1633349 -0.0383109 -0.1824277 0.0668658 -1.5460178 -0.3957229 0.4264015 -0.4044261 -2.5902278 27 S -2.5789063 0.4296037 0.1634180 0.1131836 -2.6323239 0.1213848 -0.1119133 -0.0208709 -2.0686574 28 S -3.1633349 -0.0383109 0.1824277 0.0668658 -1.5460178 0.3957229 -0.4264015 0.4044261 -2.5902278 29 S -2.5789063 0.4296037 -0.1634180 0.1131836 -2.6323239 -0.1213848 0.1119133 0.0208709 -2.0686574 30 S -1.5460178 -0.0668658 0.3957229 0.0383109 -3.1633349 -0.1824277 0.4044261 0.4264015 -2.5902278 31 S -2.5322206 -0.1016361 0.2402688 -0.3400435 -2.5021047 0.0561989 0.4762791 0.4261297 -2.1457742 32 S -2.5322206 -0.1016361 -0.2402688 -0.3400435 -2.5021047 -0.0561989 -0.4762791 -0.4261297 -2.1457742 33 S -2.5322206 0.1016361 -0.2402688 0.3400435 -2.5021047 0.0561989 -0.4762791 0.4261297 -2.1457742 34 S -2.5789063 -0.4296037 -0.1634180 -0.1131836 -2.6323239 0.1213848 0.1119133 -0.0208709 -2.0686574 35 S -2.5789063 -0.4296037 0.1634180 -0.1131836 -2.6323239 -0.1213848 -0.1119133 0.0208709 -2.0686574 36 S -3.1633349 0.0383109 0.1824277 -0.0668658 -1.5460178 -0.3957229 -0.4264015 -0.4044261 -2.5902278 37 S -3.1633349 0.0383109 -0.1824277 -0.0668658 -1.5460178 0.3957229 0.4264015 0.4044261 -2.5902278 38 S -2.5322206 0.1016361 0.2402688 0.3400435 -2.5021047 -0.0561989 0.4762791 -0.4261297 -2.1457742 39 S -1.5460178 0.0668658 0.3957229 -0.0383109 -3.1633349 0.1824277 0.4044261 -0.4264015 -2.5902278 40 S -1.5460178 0.0668658 -0.3957229 -0.0383109 -3.1633349 -0.1824277 -0.4044261 0.4264015 -2.5902278 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1862 Number of blocks in projector: 1862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 792 / 792 (1) 274 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 446 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 224 Use standard eigh solver. Tree of FC basis block matrices: - (1862, 1816), data: False |-- (224, 218), data: True |-- (400, 390), data: True |-- (446, 434), data: True |-- (792, 774), data: False |-- (792, 18), data: (792, 36) @ (36, 18) |-- (292, 274), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 2.148 Solver_block: 200 / 640 - Time: 2.152 Solver_block: 300 / 640 - Time: 2.164 Solver_block: 400 / 640 - Time: 2.156 Solver_block: 500 / 640 - Time: 2.162 Solver_block: 600 / 640 - Time: 2.159 Solver_block: 640 / 640 - Time: 0.948 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 13.936 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1862 Number of blocks in projector: 1862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 792 / 792 (1) 274 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 446 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 224 Use standard eigh solver. Tree of FC basis block matrices: - (1862, 1816), data: False |-- (224, 218), data: True |-- (400, 390), data: True |-- (446, 434), data: True |-- (792, 774), data: False |-- (792, 18), data: (792, 36) @ (36, 18) |-- (292, 274), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:22:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:22:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.314036849999999 4.314036849999999 12.891337660000000 b 4.314036849999999 -4.314036849999999 12.891337660000000 c 4.314036849999999 4.314036849999999 -12.891337660000000 Atomic positions (fractional): 1 La 0.58449792641191 0.08449792641191 0.50000000000000 138.905 2 La 0.87500000000000 0.50517660975658 0.13017660975658 138.905 3 La 0.57243176642518 0.46819699445949 0.61898063452409 138.905 4 La 0.16550207358809 0.16550207358809 0.00000000000000 138.905 5 La 0.84921635993541 0.95345113190109 0.38101936547591 138.905 6 La 0.37500000000000 0.74482339024342 0.86982339024342 138.905 7 La 0.53180300554051 0.15078364006459 0.10423477196568 138.905 8 La 0.25517660975658 0.12500000000000 0.63017660975658 138.905 9 La 0.83449792641191 0.83449792641191 0.00000000000000 138.905 10 La 0.49482339024342 0.62500000000000 0.36982339024342 138.905 11 La 0.04654886809891 0.42756823357482 0.89576522803432 138.905 12 La 0.91550207358809 0.41550207358809 0.50000000000000 138.905 13 La 0.21819699445949 0.82243176642518 0.11898063452409 138.905 14 La 0.90078364006459 0.78180300554051 0.60423477196568 138.905 15 La 0.17756823357482 0.29654886809891 0.39576522803432 138.905 16 La 0.70345113190109 0.09921635993541 0.88101936547591 138.905 17 S 0.67863845874095 0.78443309549236 0.25465024164436 32.065 18 S 0.89392393894207 0.14174939200545 0.90083488851065 32.065 19 S 0.85607606105793 0.25691094956859 0.74782545306338 32.065 20 S 0.24091450349480 0.99308905043141 0.09916511148935 32.065 21 S 0.50908549650520 0.10825060799455 0.25217454693662 32.065 22 S 0.07136154125905 0.82601178290341 0.60579463675141 32.065 23 S 0.52978285384800 0.42398821709659 0.74534975835564 32.065 24 S 0.22021714615200 0.46556690450764 0.39420536324859 32.065 25 S 0.34701248542391 0.43232757323342 0.24765460068879 32.065 26 S 0.56767242676658 0.81532702745537 0.91468491219049 32.065 27 S 0.53443309549236 0.92863845874095 0.75465024164436 32.065 28 S 0.90064211526488 0.65298751457609 0.08531508780951 32.065 29 S 0.17398821709659 0.77978285384800 0.24534975835564 32.065 30 S 0.18467297254463 0.09935788473512 0.75234539931121 32.065 31 S 0.74308905043141 0.49091450349480 0.59916511148935 32.065 32 S 0.89174939200545 0.14392393894207 0.40083488851065 32.065 33 S 0.00691094956859 0.10607606105793 0.24782545306338 32.065 34 S 0.21556690450764 0.47021714615200 0.89420536324859 32.065 35 S 0.57601178290341 0.32136154125905 0.10579463675141 32.065 36 S 0.18232757323342 0.59701248542391 0.74765460068879 32.065 37 S 0.84935788473512 0.43467297254463 0.25234539931121 32.065 38 S 0.85825060799455 0.75908549650520 0.75217454693662 32.065 39 S 0.40298751457609 0.15064211526488 0.58531508780951 32.065 40 S 0.56532702745537 0.81767242676658 0.41468491219049 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.628073699999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.628073699999998 0.000000000000000 c 0.000000000000000 0.000000000000000 25.782675319999999 Atomic positions (fractional): 1 La 0.00000000000000 0.50000000000000 0.08449792641191 138.905 > 1 2 La 0.38017660975658 0.75000000000000 0.12500000000000 138.905 > 2 3 La 0.25737293127920 0.36160770324488 0.21082406318029 138.905 > 3 4 La 0.00000000000000 0.00000000000000 0.16550207358809 138.905 > 4 5 La 0.74262706872080 0.63839229675512 0.21082406318029 138.905 > 5 6 La 0.61982339024342 0.25000000000000 0.12500000000000 138.905 > 6 7 La 0.86160770324488 0.24262706872080 0.28917593681971 138.905 > 7 8 La 0.75000000000000 0.88017660975658 0.37500000000000 138.905 > 8 9 La 0.50000000000000 0.50000000000000 0.33449792641191 138.905 > 9 10 La 0.25000000000000 0.11982339024342 0.37500000000000 138.905 > 10 11 La 0.13839229675512 0.75737293127920 0.28917593681971 138.905 > 11 12 La 0.00000000000000 0.50000000000000 0.41550207358809 138.905 > 12 13 La 0.36160770324488 0.75737293127920 0.46082406318029 138.905 > 13 14 La 0.74262706872080 0.86160770324488 0.03917593681971 138.905 > 14 15 La 0.25737293127920 0.13839229675512 0.03917593681971 138.905 > 15 16 La 0.63839229675512 0.24262706872080 0.46082406318029 138.905 > 16 17 La 0.50000000000000 0.00000000000000 0.58449792641191 138.905 > 1 18 La 0.88017660975658 0.25000000000000 0.62500000000000 138.905 > 2 19 La 0.75737293127920 0.86160770324488 0.71082406318029 138.905 > 3 20 La 0.50000000000000 0.50000000000000 0.66550207358809 138.905 > 4 21 La 0.24262706872080 0.13839229675512 0.71082406318029 138.905 > 5 22 La 0.11982339024342 0.75000000000000 0.62500000000000 138.905 > 6 23 La 0.36160770324488 0.74262706872080 0.78917593681971 138.905 > 7 24 La 0.25000000000000 0.38017660975658 0.87500000000000 138.905 > 8 25 La 0.00000000000000 0.00000000000000 0.83449792641191 138.905 > 9 26 La 0.75000000000000 0.61982339024342 0.87500000000000 138.905 > 10 27 La 0.63839229675512 0.25737293127920 0.78917593681971 138.905 > 11 28 La 0.50000000000000 0.00000000000000 0.91550207358809 138.905 > 12 29 La 0.86160770324488 0.25737293127920 0.96082406318029 138.905 > 13 30 La 0.24262706872080 0.36160770324488 0.53917593681971 138.905 > 14 31 La 0.75737293127920 0.63839229675512 0.53917593681971 138.905 > 15 32 La 0.13839229675512 0.74262706872080 0.96082406318029 138.905 > 16 33 S 0.68022243919789 0.57442780244647 0.10421065629448 32.065 > 33 34 S 0.07433017078702 0.82650471772363 0.06741922121843 32.065 > 34 35 S 0.07433017078702 0.67349528227637 0.18258077878157 32.065 > 35 36 S 0.92566982921298 0.17349528227636 0.06741922121843 32.065 > 36 37 S 0.92566982921298 0.32650471772363 0.18258077878157 32.065 > 37 38 S 0.68022243919789 0.92557219755353 0.14578934370552 32.065 > 38 39 S 0.31977756080211 0.42557219755352 0.10421065629448 32.065 > 39 40 S 0.31977756080211 0.07442780244647 0.14578934370552 32.065 > 40 41 S 0.16648484424915 0.08116975643964 0.26584272898427 32.065 > 41 42 S 0.58116975643964 0.33351515575085 0.23415727101573 32.065 > 42 43 S 0.57442780244647 0.18022243919789 0.35421065629448 32.065 > 43 44 S 0.41883024356036 0.66648484424915 0.23415727101573 32.065 > 44 45 S 0.42557219755352 0.81977756080211 0.35421065629448 32.065 > 45 46 S 0.83351515575085 0.91883024356036 0.26584272898427 32.065 > 46 47 S 0.17349528227636 0.42566982921298 0.31741922121843 32.065 > 47 48 S 0.82650471772363 0.57433017078702 0.31741922121843 32.065 > 48 49 S 0.67349528227637 0.57433017078702 0.43258077878157 32.065 > 49 50 S 0.07442780244647 0.81977756080211 0.39578934370552 32.065 > 50 51 S 0.92557219755353 0.18022243919789 0.39578934370552 32.065 > 51 52 S 0.58116975643964 0.16648484424915 0.01584272898427 32.065 > 52 53 S 0.41883024356036 0.83351515575085 0.01584272898427 32.065 > 53 54 S 0.32650471772363 0.42566982921298 0.43258077878157 32.065 > 54 55 S 0.66648484424915 0.91883024356036 0.48415727101573 32.065 > 55 56 S 0.33351515575085 0.08116975643964 0.48415727101573 32.065 > 56 57 S 0.18022243919789 0.07442780244647 0.60421065629448 32.065 > 33 58 S 0.57433017078702 0.32650471772363 0.56741922121843 32.065 > 34 59 S 0.57433017078702 0.17349528227636 0.68258077878157 32.065 > 35 60 S 0.42566982921298 0.67349528227637 0.56741922121843 32.065 > 36 61 S 0.42566982921298 0.82650471772363 0.68258077878157 32.065 > 37 62 S 0.18022243919789 0.42557219755352 0.64578934370552 32.065 > 38 63 S 0.81977756080211 0.92557219755353 0.60421065629448 32.065 > 39 64 S 0.81977756080211 0.57442780244647 0.64578934370552 32.065 > 40 65 S 0.66648484424915 0.58116975643964 0.76584272898427 32.065 > 41 66 S 0.08116975643964 0.83351515575085 0.73415727101573 32.065 > 42 67 S 0.07442780244647 0.68022243919789 0.85421065629448 32.065 > 43 68 S 0.91883024356036 0.16648484424915 0.73415727101573 32.065 > 44 69 S 0.92557219755353 0.31977756080211 0.85421065629448 32.065 > 45 70 S 0.33351515575085 0.41883024356036 0.76584272898427 32.065 > 46 71 S 0.67349528227637 0.92566982921298 0.81741922121843 32.065 > 47 72 S 0.32650471772363 0.07433017078702 0.81741922121843 32.065 > 48 73 S 0.17349528227636 0.07433017078702 0.93258077878157 32.065 > 49 74 S 0.57442780244647 0.31977756080211 0.89578934370552 32.065 > 50 75 S 0.42557219755352 0.68022243919789 0.89578934370552 32.065 > 51 76 S 0.08116975643964 0.66648484424915 0.51584272898427 32.065 > 52 77 S 0.91883024356036 0.33351515575085 0.51584272898427 32.065 > 53 78 S 0.82650471772363 0.92566982921298 0.93258077878157 32.065 > 54 79 S 0.16648484424915 0.41883024356036 0.98415727101573 32.065 > 55 80 S 0.83351515575085 0.58116975643964 0.98415727101573 32.065 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.4593340 0.0000000 0.0000000 0.0000000 8.4593340 0.0000000 0.0000000 0.0000000 8.2527328 -------------------------- Born effective charges -------------------------- 1 La 3.6171003 0.2651423 0.0000000 -0.3097247 3.6710944 0.0000000 0.0000000 0.0000000 3.3884882 2 La 4.0620651 0.0000000 0.0000000 -0.0000000 4.2588096 -0.6087059 0.0000000 -0.4665849 3.5279578 3 La 3.7969968 0.2132286 -0.0943027 0.3953568 3.3533766 -0.0683076 0.0032884 -0.2034203 3.3464364 4 La 3.6171003 -0.2651423 0.0000000 0.3097247 3.6710944 0.0000000 0.0000000 0.0000000 3.3884882 5 La 3.7969968 0.2132286 0.0943027 0.3953568 3.3533766 0.0683076 -0.0032884 0.2034203 3.3464364 6 La 4.0620651 0.0000000 0.0000000 -0.0000000 4.2588096 0.6087059 0.0000000 0.4665849 3.5279578 7 La 3.3533766 -0.3953568 0.0683076 -0.2132286 3.7969968 -0.0943027 0.2034203 0.0032884 3.3464364 8 La 4.2588096 0.0000000 -0.6087059 -0.0000000 4.0620651 0.0000000 -0.4665849 0.0000000 3.5279578 9 La 3.6710944 -0.3097247 0.0000000 0.2651423 3.6171003 0.0000000 0.0000000 0.0000000 3.3884882 10 La 4.2588096 0.0000000 0.6087059 -0.0000000 4.0620651 0.0000000 0.4665849 0.0000000 3.5279578 11 La 3.3533766 -0.3953568 -0.0683076 -0.2132286 3.7969968 0.0943027 -0.2034203 -0.0032884 3.3464364 12 La 3.6710944 0.3097247 0.0000000 -0.2651423 3.6171003 0.0000000 0.0000000 0.0000000 3.3884882 13 La 3.3533766 0.3953568 -0.0683076 0.2132286 3.7969968 -0.0943027 -0.2034203 0.0032884 3.3464364 14 La 3.7969968 -0.2132286 -0.0943027 -0.3953568 3.3533766 0.0683076 0.0032884 0.2034203 3.3464364 15 La 3.7969968 -0.2132286 0.0943027 -0.3953568 3.3533766 -0.0683076 -0.0032884 -0.2034203 3.3464364 16 La 3.3533766 0.3953568 0.0683076 0.2132286 3.7969968 0.0943027 0.2034203 -0.0032884 3.3464364 17 S -2.6323239 0.1131836 0.1213848 0.4296037 -2.5789063 0.1634180 -0.0208709 -0.1119133 -2.0686574 18 S -2.5021047 -0.3400435 -0.0561989 -0.1016361 -2.5322206 -0.2402688 -0.4261297 -0.4762791 -2.1457742 19 S -2.5021047 0.3400435 0.0561989 0.1016361 -2.5322206 -0.2402688 0.4261297 -0.4762791 -2.1457742 20 S -2.5021047 -0.3400435 0.0561989 -0.1016361 -2.5322206 0.2402688 0.4261297 0.4762791 -2.1457742 21 S -2.5021047 0.3400435 -0.0561989 0.1016361 -2.5322206 0.2402688 -0.4261297 0.4762791 -2.1457742 22 S -2.6323239 -0.1131836 -0.1213848 -0.4296037 -2.5789063 0.1634180 0.0208709 -0.1119133 -2.0686574 23 S -2.6323239 0.1131836 -0.1213848 0.4296037 -2.5789063 -0.1634180 0.0208709 0.1119133 -2.0686574 24 S -2.6323239 -0.1131836 0.1213848 -0.4296037 -2.5789063 -0.1634180 -0.0208709 0.1119133 -2.0686574 25 S -1.5460178 -0.0668658 -0.3957229 0.0383109 -3.1633349 0.1824277 -0.4044261 -0.4264015 -2.5902278 26 S -3.1633349 -0.0383109 -0.1824277 0.0668658 -1.5460178 -0.3957229 0.4264015 -0.4044261 -2.5902278 27 S -2.5789063 0.4296037 0.1634180 0.1131836 -2.6323239 0.1213848 -0.1119133 -0.0208709 -2.0686574 28 S -3.1633349 -0.0383109 0.1824277 0.0668658 -1.5460178 0.3957229 -0.4264015 0.4044261 -2.5902278 29 S -2.5789063 0.4296037 -0.1634180 0.1131836 -2.6323239 -0.1213848 0.1119133 0.0208709 -2.0686574 30 S -1.5460178 -0.0668658 0.3957229 0.0383109 -3.1633349 -0.1824277 0.4044261 0.4264015 -2.5902278 31 S -2.5322206 -0.1016361 0.2402688 -0.3400435 -2.5021047 0.0561989 0.4762791 0.4261297 -2.1457742 32 S -2.5322206 -0.1016361 -0.2402688 -0.3400435 -2.5021047 -0.0561989 -0.4762791 -0.4261297 -2.1457742 33 S -2.5322206 0.1016361 -0.2402688 0.3400435 -2.5021047 0.0561989 -0.4762791 0.4261297 -2.1457742 34 S -2.5789063 -0.4296037 -0.1634180 -0.1131836 -2.6323239 0.1213848 0.1119133 -0.0208709 -2.0686574 35 S -2.5789063 -0.4296037 0.1634180 -0.1131836 -2.6323239 -0.1213848 -0.1119133 0.0208709 -2.0686574 36 S -3.1633349 0.0383109 0.1824277 -0.0668658 -1.5460178 -0.3957229 -0.4264015 -0.4044261 -2.5902278 37 S -3.1633349 0.0383109 -0.1824277 -0.0668658 -1.5460178 0.3957229 0.4264015 0.4044261 -2.5902278 38 S -2.5322206 0.1016361 0.2402688 0.3400435 -2.5021047 -0.0561989 0.4762791 -0.4261297 -2.1457742 39 S -1.5460178 0.0668658 0.3957229 -0.0383109 -3.1633349 0.1824277 0.4044261 -0.4264015 -2.5902278 40 S -1.5460178 0.0668658 -0.3957229 -0.0383109 -3.1633349 -0.1824277 -0.4044261 0.4264015 -2.5902278 ---------------------------------------------------------------------------- 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[ 2, 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[ 3, 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[ 34, 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[ 41, 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 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) 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 09:22:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:22:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.314036849999999 4.314036849999999 12.891337660000000 b 4.314036849999999 -4.314036849999999 12.891337660000000 c 4.314036849999999 4.314036849999999 -12.891337660000000 Atomic positions (fractional): 1 La 0.58449792641191 0.08449792641191 0.50000000000000 138.905 2 La 0.87500000000000 0.50517660975658 0.13017660975658 138.905 3 La 0.57243176642518 0.46819699445949 0.61898063452409 138.905 4 La 0.16550207358809 0.16550207358809 0.00000000000000 138.905 5 La 0.84921635993541 0.95345113190109 0.38101936547591 138.905 6 La 0.37500000000000 0.74482339024342 0.86982339024342 138.905 7 La 0.53180300554051 0.15078364006459 0.10423477196568 138.905 8 La 0.25517660975658 0.12500000000000 0.63017660975658 138.905 9 La 0.83449792641191 0.83449792641191 0.00000000000000 138.905 10 La 0.49482339024342 0.62500000000000 0.36982339024342 138.905 11 La 0.04654886809891 0.42756823357482 0.89576522803432 138.905 12 La 0.91550207358809 0.41550207358809 0.50000000000000 138.905 13 La 0.21819699445949 0.82243176642518 0.11898063452409 138.905 14 La 0.90078364006459 0.78180300554051 0.60423477196568 138.905 15 La 0.17756823357482 0.29654886809891 0.39576522803432 138.905 16 La 0.70345113190109 0.09921635993541 0.88101936547591 138.905 17 S 0.67863845874095 0.78443309549236 0.25465024164436 32.065 18 S 0.89392393894207 0.14174939200545 0.90083488851065 32.065 19 S 0.85607606105793 0.25691094956859 0.74782545306338 32.065 20 S 0.24091450349480 0.99308905043141 0.09916511148935 32.065 21 S 0.50908549650520 0.10825060799455 0.25217454693662 32.065 22 S 0.07136154125905 0.82601178290341 0.60579463675141 32.065 23 S 0.52978285384800 0.42398821709659 0.74534975835564 32.065 24 S 0.22021714615200 0.46556690450764 0.39420536324859 32.065 25 S 0.34701248542391 0.43232757323342 0.24765460068879 32.065 26 S 0.56767242676658 0.81532702745537 0.91468491219049 32.065 27 S 0.53443309549236 0.92863845874095 0.75465024164436 32.065 28 S 0.90064211526488 0.65298751457609 0.08531508780951 32.065 29 S 0.17398821709659 0.77978285384800 0.24534975835564 32.065 30 S 0.18467297254463 0.09935788473512 0.75234539931121 32.065 31 S 0.74308905043141 0.49091450349480 0.59916511148935 32.065 32 S 0.89174939200545 0.14392393894207 0.40083488851065 32.065 33 S 0.00691094956859 0.10607606105793 0.24782545306338 32.065 34 S 0.21556690450764 0.47021714615200 0.89420536324859 32.065 35 S 0.57601178290341 0.32136154125905 0.10579463675141 32.065 36 S 0.18232757323342 0.59701248542391 0.74765460068879 32.065 37 S 0.84935788473512 0.43467297254463 0.25234539931121 32.065 38 S 0.85825060799455 0.75908549650520 0.75217454693662 32.065 39 S 0.40298751457609 0.15064211526488 0.58531508780951 32.065 40 S 0.56532702745537 0.81767242676658 0.41468491219049 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.628073699999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.628073699999998 0.000000000000000 c 0.000000000000000 0.000000000000000 25.782675319999999 Atomic positions (fractional): 1 La 0.00000000000000 0.50000000000000 0.08449792641191 138.905 > 1 2 La 0.38017660975658 0.75000000000000 0.12500000000000 138.905 > 2 3 La 0.25737293127920 0.36160770324488 0.21082406318029 138.905 > 3 4 La 0.00000000000000 0.00000000000000 0.16550207358809 138.905 > 4 5 La 0.74262706872080 0.63839229675512 0.21082406318029 138.905 > 5 6 La 0.61982339024342 0.25000000000000 0.12500000000000 138.905 > 6 7 La 0.86160770324488 0.24262706872080 0.28917593681971 138.905 > 7 8 La 0.75000000000000 0.88017660975658 0.37500000000000 138.905 > 8 9 La 0.50000000000000 0.50000000000000 0.33449792641191 138.905 > 9 10 La 0.25000000000000 0.11982339024342 0.37500000000000 138.905 > 10 11 La 0.13839229675512 0.75737293127920 0.28917593681971 138.905 > 11 12 La 0.00000000000000 0.50000000000000 0.41550207358809 138.905 > 12 13 La 0.36160770324488 0.75737293127920 0.46082406318029 138.905 > 13 14 La 0.74262706872080 0.86160770324488 0.03917593681971 138.905 > 14 15 La 0.25737293127920 0.13839229675512 0.03917593681971 138.905 > 15 16 La 0.63839229675512 0.24262706872080 0.46082406318029 138.905 > 16 17 La 0.50000000000000 0.00000000000000 0.58449792641191 138.905 > 1 18 La 0.88017660975658 0.25000000000000 0.62500000000000 138.905 > 2 19 La 0.75737293127920 0.86160770324488 0.71082406318029 138.905 > 3 20 La 0.50000000000000 0.50000000000000 0.66550207358809 138.905 > 4 21 La 0.24262706872080 0.13839229675512 0.71082406318029 138.905 > 5 22 La 0.11982339024342 0.75000000000000 0.62500000000000 138.905 > 6 23 La 0.36160770324488 0.74262706872080 0.78917593681971 138.905 > 7 24 La 0.25000000000000 0.38017660975658 0.87500000000000 138.905 > 8 25 La 0.00000000000000 0.00000000000000 0.83449792641191 138.905 > 9 26 La 0.75000000000000 0.61982339024342 0.87500000000000 138.905 > 10 27 La 0.63839229675512 0.25737293127920 0.78917593681971 138.905 > 11 28 La 0.50000000000000 0.00000000000000 0.91550207358809 138.905 > 12 29 La 0.86160770324488 0.25737293127920 0.96082406318029 138.905 > 13 30 La 0.24262706872080 0.36160770324488 0.53917593681971 138.905 > 14 31 La 0.75737293127920 0.63839229675512 0.53917593681971 138.905 > 15 32 La 0.13839229675512 0.74262706872080 0.96082406318029 138.905 > 16 33 S 0.68022243919789 0.57442780244647 0.10421065629448 32.065 > 33 34 S 0.07433017078702 0.82650471772363 0.06741922121843 32.065 > 34 35 S 0.07433017078702 0.67349528227637 0.18258077878157 32.065 > 35 36 S 0.92566982921298 0.17349528227636 0.06741922121843 32.065 > 36 37 S 0.92566982921298 0.32650471772363 0.18258077878157 32.065 > 37 38 S 0.68022243919789 0.92557219755353 0.14578934370552 32.065 > 38 39 S 0.31977756080211 0.42557219755352 0.10421065629448 32.065 > 39 40 S 0.31977756080211 0.07442780244647 0.14578934370552 32.065 > 40 41 S 0.16648484424915 0.08116975643964 0.26584272898427 32.065 > 41 42 S 0.58116975643964 0.33351515575085 0.23415727101573 32.065 > 42 43 S 0.57442780244647 0.18022243919789 0.35421065629448 32.065 > 43 44 S 0.41883024356036 0.66648484424915 0.23415727101573 32.065 > 44 45 S 0.42557219755352 0.81977756080211 0.35421065629448 32.065 > 45 46 S 0.83351515575085 0.91883024356036 0.26584272898427 32.065 > 46 47 S 0.17349528227636 0.42566982921298 0.31741922121843 32.065 > 47 48 S 0.82650471772363 0.57433017078702 0.31741922121843 32.065 > 48 49 S 0.67349528227637 0.57433017078702 0.43258077878157 32.065 > 49 50 S 0.07442780244647 0.81977756080211 0.39578934370552 32.065 > 50 51 S 0.92557219755353 0.18022243919789 0.39578934370552 32.065 > 51 52 S 0.58116975643964 0.16648484424915 0.01584272898427 32.065 > 52 53 S 0.41883024356036 0.83351515575085 0.01584272898427 32.065 > 53 54 S 0.32650471772363 0.42566982921298 0.43258077878157 32.065 > 54 55 S 0.66648484424915 0.91883024356036 0.48415727101573 32.065 > 55 56 S 0.33351515575085 0.08116975643964 0.48415727101573 32.065 > 56 57 S 0.18022243919789 0.07442780244647 0.60421065629448 32.065 > 33 58 S 0.57433017078702 0.32650471772363 0.56741922121843 32.065 > 34 59 S 0.57433017078702 0.17349528227636 0.68258077878157 32.065 > 35 60 S 0.42566982921298 0.67349528227637 0.56741922121843 32.065 > 36 61 S 0.42566982921298 0.82650471772363 0.68258077878157 32.065 > 37 62 S 0.18022243919789 0.42557219755352 0.64578934370552 32.065 > 38 63 S 0.81977756080211 0.92557219755353 0.60421065629448 32.065 > 39 64 S 0.81977756080211 0.57442780244647 0.64578934370552 32.065 > 40 65 S 0.66648484424915 0.58116975643964 0.76584272898427 32.065 > 41 66 S 0.08116975643964 0.83351515575085 0.73415727101573 32.065 > 42 67 S 0.07442780244647 0.68022243919789 0.85421065629448 32.065 > 43 68 S 0.91883024356036 0.16648484424915 0.73415727101573 32.065 > 44 69 S 0.92557219755353 0.31977756080211 0.85421065629448 32.065 > 45 70 S 0.33351515575085 0.41883024356036 0.76584272898427 32.065 > 46 71 S 0.67349528227637 0.92566982921298 0.81741922121843 32.065 > 47 72 S 0.32650471772363 0.07433017078702 0.81741922121843 32.065 > 48 73 S 0.17349528227636 0.07433017078702 0.93258077878157 32.065 > 49 74 S 0.57442780244647 0.31977756080211 0.89578934370552 32.065 > 50 75 S 0.42557219755352 0.68022243919789 0.89578934370552 32.065 > 51 76 S 0.08116975643964 0.66648484424915 0.51584272898427 32.065 > 52 77 S 0.91883024356036 0.33351515575085 0.51584272898427 32.065 > 53 78 S 0.82650471772363 0.92566982921298 0.93258077878157 32.065 > 54 79 S 0.16648484424915 0.41883024356036 0.98415727101573 32.065 > 55 80 S 0.83351515575085 0.58116975643964 0.98415727101573 32.065 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.4593340 0.0000000 0.0000000 0.0000000 8.4593340 0.0000000 0.0000000 0.0000000 8.2527328 -------------------------- Born effective charges -------------------------- 1 La 3.6171003 0.2651423 0.0000000 -0.3097247 3.6710944 0.0000000 0.0000000 0.0000000 3.3884882 2 La 4.0620651 0.0000000 0.0000000 -0.0000000 4.2588096 -0.6087059 0.0000000 -0.4665849 3.5279578 3 La 3.7969968 0.2132286 -0.0943027 0.3953568 3.3533766 -0.0683076 0.0032884 -0.2034203 3.3464364 4 La 3.6171003 -0.2651423 0.0000000 0.3097247 3.6710944 0.0000000 0.0000000 0.0000000 3.3884882 5 La 3.7969968 0.2132286 0.0943027 0.3953568 3.3533766 0.0683076 -0.0032884 0.2034203 3.3464364 6 La 4.0620651 0.0000000 0.0000000 -0.0000000 4.2588096 0.6087059 0.0000000 0.4665849 3.5279578 7 La 3.3533766 -0.3953568 0.0683076 -0.2132286 3.7969968 -0.0943027 0.2034203 0.0032884 3.3464364 8 La 4.2588096 0.0000000 -0.6087059 -0.0000000 4.0620651 0.0000000 -0.4665849 0.0000000 3.5279578 9 La 3.6710944 -0.3097247 0.0000000 0.2651423 3.6171003 0.0000000 0.0000000 0.0000000 3.3884882 10 La 4.2588096 0.0000000 0.6087059 -0.0000000 4.0620651 0.0000000 0.4665849 0.0000000 3.5279578 11 La 3.3533766 -0.3953568 -0.0683076 -0.2132286 3.7969968 0.0943027 -0.2034203 -0.0032884 3.3464364 12 La 3.6710944 0.3097247 0.0000000 -0.2651423 3.6171003 0.0000000 0.0000000 0.0000000 3.3884882 13 La 3.3533766 0.3953568 -0.0683076 0.2132286 3.7969968 -0.0943027 -0.2034203 0.0032884 3.3464364 14 La 3.7969968 -0.2132286 -0.0943027 -0.3953568 3.3533766 0.0683076 0.0032884 0.2034203 3.3464364 15 La 3.7969968 -0.2132286 0.0943027 -0.3953568 3.3533766 -0.0683076 -0.0032884 -0.2034203 3.3464364 16 La 3.3533766 0.3953568 0.0683076 0.2132286 3.7969968 0.0943027 0.2034203 -0.0032884 3.3464364 17 S -2.6323239 0.1131836 0.1213848 0.4296037 -2.5789063 0.1634180 -0.0208709 -0.1119133 -2.0686574 18 S -2.5021047 -0.3400435 -0.0561989 -0.1016361 -2.5322206 -0.2402688 -0.4261297 -0.4762791 -2.1457742 19 S -2.5021047 0.3400435 0.0561989 0.1016361 -2.5322206 -0.2402688 0.4261297 -0.4762791 -2.1457742 20 S -2.5021047 -0.3400435 0.0561989 -0.1016361 -2.5322206 0.2402688 0.4261297 0.4762791 -2.1457742 21 S -2.5021047 0.3400435 -0.0561989 0.1016361 -2.5322206 0.2402688 -0.4261297 0.4762791 -2.1457742 22 S -2.6323239 -0.1131836 -0.1213848 -0.4296037 -2.5789063 0.1634180 0.0208709 -0.1119133 -2.0686574 23 S -2.6323239 0.1131836 -0.1213848 0.4296037 -2.5789063 -0.1634180 0.0208709 0.1119133 -2.0686574 24 S -2.6323239 -0.1131836 0.1213848 -0.4296037 -2.5789063 -0.1634180 -0.0208709 0.1119133 -2.0686574 25 S -1.5460178 -0.0668658 -0.3957229 0.0383109 -3.1633349 0.1824277 -0.4044261 -0.4264015 -2.5902278 26 S -3.1633349 -0.0383109 -0.1824277 0.0668658 -1.5460178 -0.3957229 0.4264015 -0.4044261 -2.5902278 27 S -2.5789063 0.4296037 0.1634180 0.1131836 -2.6323239 0.1213848 -0.1119133 -0.0208709 -2.0686574 28 S -3.1633349 -0.0383109 0.1824277 0.0668658 -1.5460178 0.3957229 -0.4264015 0.4044261 -2.5902278 29 S -2.5789063 0.4296037 -0.1634180 0.1131836 -2.6323239 -0.1213848 0.1119133 0.0208709 -2.0686574 30 S -1.5460178 -0.0668658 0.3957229 0.0383109 -3.1633349 -0.1824277 0.4044261 0.4264015 -2.5902278 31 S -2.5322206 -0.1016361 0.2402688 -0.3400435 -2.5021047 0.0561989 0.4762791 0.4261297 -2.1457742 32 S -2.5322206 -0.1016361 -0.2402688 -0.3400435 -2.5021047 -0.0561989 -0.4762791 -0.4261297 -2.1457742 33 S -2.5322206 0.1016361 -0.2402688 0.3400435 -2.5021047 0.0561989 -0.4762791 0.4261297 -2.1457742 34 S -2.5789063 -0.4296037 -0.1634180 -0.1131836 -2.6323239 0.1213848 0.1119133 -0.0208709 -2.0686574 35 S -2.5789063 -0.4296037 0.1634180 -0.1131836 -2.6323239 -0.1213848 -0.1119133 0.0208709 -2.0686574 36 S -3.1633349 0.0383109 0.1824277 -0.0668658 -1.5460178 -0.3957229 -0.4264015 -0.4044261 -2.5902278 37 S -3.1633349 0.0383109 -0.1824277 -0.0668658 -1.5460178 0.3957229 0.4264015 0.4044261 -2.5902278 38 S -2.5322206 0.1016361 0.2402688 0.3400435 -2.5021047 -0.0561989 0.4762791 -0.4261297 -2.1457742 39 S -1.5460178 0.0668658 0.3957229 -0.0383109 -3.1633349 0.1824277 0.4044261 -0.4264015 -2.5902278 40 S -1.5460178 0.0668658 -0.3957229 -0.0383109 -3.1633349 -0.1824277 -0.4044261 0.4264015 -2.5902278 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 2 6 12 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 2 2 0 ] 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: 0.42, Number of G-points: 295, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/26) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.793 ( 0.000 -0.000 0.000) 0.000 1.793 ( 0.000 -0.000 0.000) 0.000 1.852 ( 0.000 0.000 0.000) 0.000 1.852 ( 0.000 0.000 0.000) 0.000 1.994 ( -0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.233 ( 0.000 0.000 0.000) 0.000 2.253 ( -0.000 -0.000 0.000) 0.000 2.253 ( 0.000 -0.000 0.000) 0.000 2.466 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.569 ( -0.000 0.000 0.000) 0.000 2.569 ( 0.000 0.000 0.000) 0.000 2.661 ( -0.000 -0.000 0.000) 0.000 2.719 ( 0.000 -0.000 0.000) 0.000 2.719 ( 0.000 -0.000 0.000) 0.000 2.727 ( -0.000 0.000 0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 2.785 ( 0.000 -0.000 0.000) 0.000 2.794 ( -0.000 0.000 0.000) 0.000 2.794 ( -0.000 0.000 0.000) 0.000 2.961 ( -0.000 0.000 0.000) 0.000 3.123 ( -0.000 0.000 0.000) 0.000 3.123 ( 0.000 0.000 0.000) 0.000 3.189 ( -0.000 -0.000 0.000) 0.000 3.189 ( -0.000 -0.000 0.000) 0.000 3.287 ( 0.000 0.000 0.000) 0.000 3.414 ( -0.000 0.000 0.000) 0.000 3.462 ( 0.000 0.000 0.000) 0.000 3.559 ( 0.000 0.000 0.000) 0.000 3.581 ( 0.000 0.000 0.000) 0.000 3.581 ( 0.000 0.000 0.000) 0.000 3.777 ( 0.000 -0.000 0.000) 0.000 3.777 ( -0.000 0.000 0.000) 0.000 3.860 ( 0.000 -0.000 0.000) 0.000 3.938 ( -0.000 0.000 0.000) 0.000 4.000 ( 0.000 0.000 0.000) 0.000 4.032 ( 0.000 0.000 0.000) 0.000 4.164 ( 0.000 0.000 0.000) 0.000 4.164 ( 0.000 0.000 0.000) 0.000 4.194 ( 0.000 -0.000 0.000) 0.000 4.249 ( -0.000 0.000 0.000) 0.000 4.249 ( 0.000 0.000 0.000) 0.000 4.250 ( 0.000 0.000 0.000) 0.000 4.534 ( 0.000 -0.000 0.000) 0.000 4.534 ( 0.000 0.000 0.000) 0.000 4.602 ( 0.000 -0.000 0.000) 0.000 4.690 ( 0.000 0.000 0.000) 0.000 4.690 ( 0.000 0.000 0.000) 0.000 4.882 ( -0.000 0.000 0.000) 0.000 4.992 ( -0.000 0.000 0.000) 0.000 5.012 ( -0.000 0.000 0.000) 0.000 5.012 ( -0.000 -0.000 0.000) 0.000 5.041 ( 0.000 0.000 0.000) 0.000 5.042 ( 0.000 0.000 0.000) 0.000 5.183 ( -0.000 0.000 0.000) 0.000 5.183 ( 0.000 -0.000 0.000) 0.000 5.274 ( 0.000 0.000 0.000) 0.000 5.274 ( 0.000 0.000 0.000) 0.000 5.362 ( -0.000 -0.000 0.000) 0.000 5.443 ( 0.000 0.000 0.000) 0.000 5.443 ( 0.000 0.000 0.000) 0.000 5.564 ( 0.000 0.000 0.000) 0.000 5.600 ( 0.000 0.000 0.000) 0.000 5.600 ( 0.000 0.000 0.000) 0.000 5.852 ( -0.000 -0.000 0.000) 0.000 5.876 ( -0.000 0.000 0.000) 0.000 5.876 ( -0.000 -0.000 0.000) 0.000 5.907 ( 0.000 0.000 0.000) 0.000 5.916 ( -0.000 0.000 0.000) 0.000 5.916 ( -0.000 0.000 0.000) 0.000 5.927 ( -0.000 -0.000 0.000) 0.000 6.058 ( 0.000 0.000 0.000) 0.000 6.128 ( 0.000 0.000 0.000) 0.000 6.128 ( -0.000 0.000 0.000) 0.000 6.216 ( 0.000 0.000 0.000) 0.000 6.334 ( -0.000 0.000 0.000) 0.000 6.358 ( 0.000 0.000 0.000) 0.000 6.418 ( 0.000 0.000 0.000) 0.000 6.432 ( 0.000 0.000 0.000) 0.000 6.432 ( 0.000 -0.000 0.000) 0.000 6.434 ( -0.000 0.000 0.000) 0.000 6.463 ( 0.000 0.000 0.000) 0.000 6.463 ( -0.000 0.000 0.000) 0.000 6.484 ( -0.000 0.000 0.000) 0.000 6.583 ( 0.000 -0.000 0.000) 0.000 6.766 ( 0.000 -0.000 0.000) 0.000 6.793 ( 0.000 0.000 0.000) 0.000 6.815 ( -0.000 0.000 0.000) 0.000 6.815 ( -0.000 0.000 0.000) 0.000 6.919 ( 0.000 0.000 0.000) 0.000 6.919 ( -0.000 0.000 0.000) 0.000 7.121 ( -0.000 -0.000 0.000) 0.000 7.213 ( -0.000 0.000 0.000) 0.000 7.220 ( -0.000 0.000 0.000) 0.000 7.423 ( 0.000 0.000 0.000) 0.000 7.423 ( 0.000 -0.000 0.000) 0.000 7.459 ( 0.000 0.000 0.000) 0.000 7.476 ( 0.000 0.000 0.000) 0.000 7.548 ( 0.000 -0.000 0.000) 0.000 7.740 ( 0.000 0.000 0.000) 0.000 7.930 ( -0.000 0.000 0.000) 0.000 8.022 ( 0.000 0.000 0.000) 0.000 8.157 ( 0.000 -0.000 0.000) 0.000 8.170 ( 0.000 -0.000 0.000) 0.000 8.174 ( 0.000 0.000 0.000) 0.000 8.174 ( 0.000 0.000 0.000) 0.000 8.205 ( 0.000 0.000 0.000) 0.000 8.369 ( -0.000 0.000 0.000) 0.000 8.369 ( -0.000 -0.000 0.000) 0.000 8.462 ( 0.000 0.000 0.000) 0.000 8.473 ( 0.000 0.000 0.000) 0.000 8.489 ( -0.000 0.000 0.000) 0.000 8.489 ( 0.000 0.000 0.000) 0.000 8.550 ( 0.000 0.000 0.000) 0.000 8.911 ( -0.000 0.000 0.000) 0.000 8.996 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/26) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( -0.000 -0.000 -0.000) 0.000 1.330 ( 0.000 0.000 0.000) 0.000 1.478 ( 0.000 0.000 0.000) 0.000 1.636 ( 0.000 0.000 0.000) 0.000 1.681 ( 0.000 0.000 -0.000) 0.000 1.817 ( 0.000 0.000 0.000) 0.000 2.021 ( 0.000 0.000 -0.000) 0.000 2.025 ( -0.000 0.000 0.000) 0.000 2.063 ( 0.000 0.000 0.000) 0.000 2.165 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.299 ( 0.000 0.000 0.000) 0.000 2.370 ( 0.000 0.000 0.000) 0.000 2.451 ( 0.000 -0.000 -0.000) 0.000 2.472 ( 0.000 0.000 0.000) 0.000 2.527 ( 0.000 0.000 0.000) 0.000 2.614 ( -0.000 -0.000 0.000) 0.000 2.746 ( 0.000 0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 2.837 ( 0.000 0.000 0.000) 0.000 2.908 ( 0.000 0.000 -0.000) 0.000 2.948 ( 0.000 0.000 0.000) 0.000 2.967 ( -0.000 -0.000 0.000) 0.000 3.083 ( 0.000 0.000 0.000) 0.000 3.105 ( -0.000 0.000 0.000) 0.000 3.174 ( 0.000 0.000 0.000) 0.000 3.200 ( 0.000 0.000 0.000) 0.000 3.224 ( 0.000 0.000 0.000) 0.000 3.271 ( 0.000 -0.000 -0.000) 0.000 3.333 ( 0.000 0.000 0.000) 0.000 3.358 ( 0.000 0.000 0.000) 0.000 3.490 ( 0.000 0.000 0.000) 0.000 3.539 ( 0.000 0.000 0.000) 0.000 3.621 ( 0.000 0.000 0.000) 0.000 3.706 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 -0.000) 0.000 3.834 ( -0.000 -0.000 0.000) 0.000 3.847 ( -0.000 -0.000 0.000) 0.000 3.885 ( 0.000 0.000 0.000) 0.000 3.970 ( 0.000 0.000 0.000) 0.000 4.104 ( 0.000 0.000 0.000) 0.000 4.138 ( 0.000 0.000 0.000) 0.000 4.187 ( -0.000 0.000 0.000) 0.000 4.274 ( 0.000 0.000 0.000) 0.000 4.361 ( 0.000 0.000 0.000) 0.000 4.415 ( 0.000 0.000 0.000) 0.000 4.439 ( -0.000 -0.000 0.000) 0.000 4.534 ( 0.000 0.000 0.000) 0.000 4.556 ( 0.000 0.000 0.000) 0.000 4.599 ( 0.000 0.000 0.000) 0.000 4.673 ( 0.000 0.000 0.000) 0.000 4.748 ( 0.000 0.000 0.000) 0.000 4.878 ( 0.000 0.000 0.000) 0.000 4.975 ( 0.000 0.000 -0.000) 0.000 5.019 ( 0.000 0.000 0.000) 0.000 5.078 ( 0.000 0.000 0.000) 0.000 5.095 ( -0.000 -0.000 -0.000) 0.000 5.125 ( -0.000 0.000 0.000) 0.000 5.129 ( 0.000 0.000 -0.000) 0.000 5.199 ( 0.000 0.000 0.000) 0.000 5.219 ( 0.000 0.000 0.000) 0.000 5.231 ( 0.000 0.000 0.000) 0.000 5.311 ( 0.000 0.000 0.000) 0.000 5.436 ( 0.000 0.000 0.000) 0.000 5.519 ( 0.000 0.000 0.000) 0.000 5.584 ( 0.000 0.000 -0.000) 0.000 5.649 ( -0.000 -0.000 0.000) 0.000 5.652 ( 0.000 0.000 0.000) 0.000 5.736 ( 0.000 0.000 0.000) 0.000 5.771 ( 0.000 0.000 0.000) 0.000 5.792 ( 0.000 0.000 0.000) 0.000 5.873 ( 0.000 0.000 0.000) 0.000 5.954 ( 0.000 0.000 0.000) 0.000 5.990 ( 0.000 0.000 0.000) 0.000 6.096 ( 0.000 0.000 0.000) 0.000 6.147 ( 0.000 -0.000 -0.000) 0.000 6.176 ( 0.000 0.000 0.000) 0.000 6.181 ( 0.000 0.000 0.000) 0.000 6.214 ( 0.000 0.000 0.000) 0.000 6.338 ( -0.000 -0.000 -0.000) 0.000 6.344 ( 0.000 0.000 0.000) 0.000 6.485 ( 0.000 0.000 0.000) 0.000 6.533 ( 0.000 0.000 0.000) 0.000 6.642 ( 0.000 0.000 0.000) 0.000 6.676 ( 0.000 -0.000 -0.000) 0.000 6.682 ( -0.000 0.000 0.000) 0.000 6.782 ( 0.000 0.000 0.000) 0.000 6.846 ( 0.000 -0.000 -0.000) 0.000 6.851 ( 0.000 0.000 0.000) 0.000 6.987 ( 0.000 0.000 0.000) 0.000 7.052 ( 0.000 0.000 0.000) 0.000 7.087 ( 0.000 0.000 0.000) 0.000 7.191 ( 0.000 0.000 0.000) 0.000 7.314 ( 0.000 0.000 -0.000) 0.000 7.342 ( 0.000 0.000 0.000) 0.000 7.373 ( 0.000 0.000 0.000) 0.000 7.422 ( 0.000 0.000 0.000) 0.000 7.481 ( 0.000 0.000 -0.000) 0.000 7.520 ( -0.000 0.000 0.000) 0.000 7.621 ( 0.000 0.000 0.000) 0.000 7.673 ( 0.000 0.000 0.000) 0.000 7.707 ( 0.000 0.000 0.000) 0.000 7.820 ( 0.000 0.000 0.000) 0.000 7.885 ( 0.000 -0.000 -0.000) 0.000 7.916 ( 0.000 0.000 0.000) 0.000 8.032 ( 0.000 0.000 0.000) 0.000 8.058 ( 0.000 0.000 0.000) 0.000 8.107 ( 0.000 0.000 0.000) 0.000 8.123 ( 0.000 0.000 -0.000) 0.000 8.160 ( 0.000 0.000 0.000) 0.000 8.195 ( -0.000 -0.000 0.000) 0.000 8.389 ( 0.000 0.000 0.000) 0.000 8.450 ( 0.000 0.000 0.000) 0.000 8.606 ( 0.000 0.000 0.000) 0.000 8.615 ( 0.000 0.000 0.000) 0.000 8.673 ( 0.000 0.000 0.000) 0.000 8.719 ( 0.000 0.000 0.000) 0.000 8.765 ( 0.000 0.000 0.000) 0.000 8.803 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 3 (3/26) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 17.248 17.248 0.000) 24.393 0.705 ( 17.669 17.669 0.000) 24.987 1.170 ( 28.466 28.466 0.000) 40.257 1.735 ( 0.430 0.430 0.000) 0.609 1.824 ( -0.340 -0.340 0.000) 0.481 1.888 ( 2.517 2.517 0.000) 3.560 1.910 ( 4.415 4.415 -0.000) 6.244 2.090 ( -3.854 -3.854 0.000) 5.450 2.135 ( 0.500 0.500 0.000) 0.707 2.163 ( -2.574 -2.574 0.000) 3.640 2.199 ( -3.123 -3.123 -0.000) 4.417 2.284 ( 7.357 7.357 0.000) 10.405 2.342 ( -4.963 -4.963 0.000) 7.019 2.460 ( -2.738 -2.738 0.000) 3.873 2.482 ( -2.284 -2.284 -0.000) 3.231 2.549 ( -4.074 -4.074 0.000) 5.762 2.593 ( -1.178 -1.178 0.000) 1.666 2.640 ( -3.527 -3.527 0.000) 4.988 2.650 ( 1.864 1.864 0.000) 2.636 2.698 ( -2.384 -2.384 0.000) 3.372 2.798 ( 2.300 2.300 0.000) 3.253 2.852 ( 2.923 2.923 0.000) 4.133 2.875 ( -0.030 -0.030 0.000) 0.043 2.973 ( 3.514 3.514 0.000) 4.970 3.083 ( 5.359 5.359 0.000) 7.579 3.102 ( 0.870 0.870 0.000) 1.230 3.147 ( 1.319 1.319 0.000) 1.866 3.250 ( 3.471 3.471 0.000) 4.909 3.286 ( 4.064 4.064 0.000) 5.748 3.359 ( -5.018 -5.018 0.000) 7.096 3.430 ( 6.214 6.214 0.000) 8.788 3.512 ( 0.624 0.624 0.000) 0.882 3.519 ( -1.998 -1.998 0.000) 2.826 3.525 ( 2.457 2.457 0.000) 3.475 3.678 ( -3.059 -3.059 0.000) 4.326 3.684 ( 0.501 0.501 0.000) 0.708 3.710 ( -0.243 -0.243 0.000) 0.343 3.854 ( 0.406 0.406 0.000) 0.574 3.929 ( -2.716 -2.716 0.000) 3.841 4.019 ( -0.156 -0.156 0.000) 0.221 4.033 ( -2.814 -2.814 0.000) 3.980 4.068 ( 0.470 0.470 -0.000) 0.664 4.098 ( -1.712 -1.712 0.000) 2.421 4.237 ( -1.009 -1.009 0.000) 1.427 4.258 ( -0.294 -0.294 0.000) 0.416 4.261 ( 1.392 1.392 0.000) 1.969 4.323 ( -0.948 -0.948 0.000) 1.340 4.537 ( -0.500 -0.500 0.000) 0.708 4.551 ( 0.691 0.691 -0.000) 0.977 4.557 ( -1.377 -1.377 0.000) 1.947 4.632 ( -2.458 -2.458 0.000) 3.476 4.718 ( -0.228 -0.228 0.000) 0.322 4.837 ( -1.929 -1.929 0.000) 2.728 4.934 ( -2.426 -2.426 0.000) 3.431 4.967 ( -2.740 -2.740 0.000) 3.875 4.995 ( -1.838 -1.838 0.000) 2.600 5.057 ( 0.747 0.747 0.000) 1.057 5.108 ( 0.941 0.941 0.000) 1.331 5.148 ( -2.258 -2.258 0.000) 3.193 5.198 ( -1.003 -1.003 0.000) 1.418 5.262 ( 0.932 0.932 0.000) 1.318 5.317 ( -1.957 -1.957 0.000) 2.767 5.337 ( -4.408 -4.408 -0.000) 6.234 5.392 ( -2.350 -2.350 0.000) 3.324 5.425 ( -5.227 -5.227 0.000) 7.392 5.454 ( 1.272 1.272 0.000) 1.799 5.458 ( -2.856 -2.856 -0.000) 4.039 5.711 ( -3.614 -3.614 0.000) 5.111 5.722 ( -5.751 -5.751 0.000) 8.133 5.733 ( -0.512 -0.512 0.000) 0.724 5.839 ( -4.664 -4.664 0.000) 6.595 5.860 ( -1.939 -1.939 0.000) 2.743 5.915 ( -5.426 -5.426 0.000) 7.673 5.947 ( -3.736 -3.736 0.000) 5.283 5.956 ( -1.196 -1.196 0.000) 1.691 6.001 ( -0.310 -0.310 0.000) 0.438 6.154 ( -1.149 -1.149 0.000) 1.625 6.165 ( 4.022 4.022 0.000) 5.689 6.250 ( -1.772 -1.772 0.000) 2.506 6.292 ( 0.656 0.656 0.000) 0.928 6.376 ( 0.182 0.182 0.000) 0.257 6.412 ( -0.759 -0.759 0.000) 1.073 6.450 ( 3.034 3.034 0.000) 4.291 6.510 ( -0.183 -0.183 0.000) 0.259 6.535 ( 3.390 3.390 0.000) 4.794 6.567 ( 3.046 3.046 0.000) 4.308 6.708 ( 4.095 4.095 0.000) 5.791 6.764 ( 3.336 3.336 0.000) 4.718 6.777 ( 3.612 3.612 0.000) 5.109 6.855 ( 3.744 3.744 0.000) 5.294 6.866 ( 5.216 5.216 0.000) 7.376 6.909 ( 7.394 7.394 0.000) 10.457 7.033 ( 5.150 5.150 0.000) 7.283 7.071 ( 5.637 5.637 0.000) 7.972 7.195 ( -0.307 -0.307 0.000) 0.434 7.262 ( 2.864 2.864 0.000) 4.050 7.263 ( 5.948 5.948 0.000) 8.411 7.399 ( -0.456 -0.456 0.000) 0.645 7.403 ( 1.962 1.962 0.000) 2.775 7.491 ( 0.593 0.593 0.000) 0.839 7.591 ( 4.556 4.556 0.000) 6.443 7.644 ( 3.457 3.457 0.000) 4.889 7.732 ( -0.143 -0.143 0.000) 0.202 7.837 ( -2.825 -2.825 0.000) 3.996 7.937 ( 0.003 0.003 0.000) 0.004 7.988 ( -2.338 -2.338 0.000) 3.306 8.050 ( -2.745 -2.745 0.000) 3.882 8.063 ( -3.429 -3.429 0.000) 4.850 8.122 ( -2.089 -2.089 0.000) 2.954 8.234 ( -3.017 -3.017 0.000) 4.266 8.302 ( -2.558 -2.558 0.000) 3.617 8.305 ( -0.377 -0.377 0.000) 0.534 8.355 ( -1.560 -1.560 0.000) 2.206 8.376 ( -1.059 -1.059 0.000) 1.497 8.517 ( 0.724 0.724 0.000) 1.023 8.568 ( 3.120 3.120 0.000) 4.412 8.589 ( 1.084 1.084 0.000) 1.533 8.692 ( -1.558 -1.558 0.000) 2.204 8.871 ( -1.952 -1.952 0.000) 2.761 8.909 ( -3.946 -3.946 0.000) 5.581 ======================= Grid point 4 (4/26) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( -15.072 12.941 -9.202) 21.894 1.183 ( -17.128 9.252 -10.120) 21.941 1.582 ( -1.535 5.638 8.665) 10.451 1.687 ( -4.672 6.858 10.689) 13.533 1.792 ( -0.016 3.120 3.812) 4.926 1.885 ( 3.600 3.688 3.667) 6.326 1.974 ( -5.981 0.701 -1.732) 6.266 2.045 ( -5.455 2.138 -5.581) 8.092 2.097 ( 1.176 1.012 -2.447) 2.897 2.113 ( 2.621 -1.731 -4.719) 5.669 2.246 ( 5.006 1.283 -1.996) 5.540 2.336 ( -1.134 2.236 -3.124) 4.005 2.366 ( 3.838 -1.799 -2.841) 5.103 2.422 ( -0.909 -5.702 2.426) 6.262 2.475 ( -2.019 1.158 -1.172) 2.606 2.498 ( -1.587 2.014 -1.175) 2.820 2.573 ( 1.104 1.278 -0.607) 1.795 2.623 ( -3.259 -2.985 -2.995) 5.339 2.677 ( -3.556 -3.527 1.376) 5.194 2.750 ( -0.578 -1.777 -4.525) 4.896 2.820 ( -1.049 0.240 -1.140) 1.568 2.884 ( -0.252 -3.034 -0.409) 3.072 2.940 ( -1.529 -4.243 0.808) 4.582 2.999 ( -1.755 2.026 6.518) 7.048 3.088 ( -2.256 3.123 6.024) 7.151 3.111 ( -0.217 2.235 1.407) 2.650 3.187 ( -1.103 2.643 -1.901) 3.438 3.216 ( -1.355 0.489 5.911) 6.084 3.262 ( -1.336 3.558 5.624) 6.788 3.303 ( -3.274 3.328 5.371) 7.117 3.360 ( 0.713 3.568 -1.736) 4.031 3.466 ( 2.510 3.261 4.838) 6.351 3.504 ( 3.155 -0.695 1.454) 3.542 3.553 ( -1.383 -0.249 1.983) 2.431 3.599 ( 0.539 0.949 -1.318) 1.712 3.677 ( -2.923 1.731 -1.501) 3.714 3.759 ( 1.679 -0.458 1.917) 2.589 3.881 ( 1.055 0.386 -0.283) 1.158 3.908 ( -1.240 1.296 0.615) 1.896 3.915 ( 0.722 0.149 -2.975) 3.065 4.026 ( 2.257 -0.094 -0.581) 2.332 4.075 ( 0.882 -0.663 -1.880) 2.179 4.142 ( 0.412 1.545 -3.290) 3.658 4.242 ( 3.572 -1.060 0.317) 3.739 4.268 ( 0.331 -1.937 -1.815) 2.675 4.293 ( 0.592 -2.435 -0.432) 2.543 4.354 ( -2.843 -2.467 -3.335) 5.029 4.481 ( 2.160 -0.206 2.194) 3.086 4.535 ( 0.586 0.659 0.188) 0.902 4.554 ( 0.236 -0.225 0.523) 0.616 4.622 ( 0.637 -1.230 -0.866) 1.634 4.680 ( 2.027 -0.637 -0.059) 2.125 4.776 ( 2.738 -1.265 0.124) 3.019 4.871 ( 2.586 -3.817 2.010) 5.030 4.918 ( 1.829 -3.747 -0.213) 4.175 4.987 ( 1.083 -5.067 -0.806) 5.244 5.068 ( 0.391 -0.742 -0.981) 1.291 5.092 ( 0.837 -1.124 1.526) 2.072 5.121 ( -0.182 0.038 0.076) 0.201 5.171 ( 1.871 0.406 -0.856) 2.097 5.209 ( 5.187 -0.220 0.284) 5.200 5.255 ( 2.477 0.981 1.023) 2.854 5.292 ( 1.708 0.581 -1.334) 2.244 5.357 ( 2.072 0.332 -2.637) 3.371 5.387 ( 0.286 -6.453 0.189) 6.462 5.457 ( 0.149 -7.448 -0.803) 7.493 5.513 ( -0.508 -0.953 0.079) 1.083 5.587 ( 4.204 -2.985 -1.622) 5.405 5.648 ( 3.185 -6.020 -0.217) 6.814 5.697 ( 2.678 -4.162 1.730) 5.243 5.764 ( 0.548 -4.213 3.151) 5.290 5.783 ( 2.413 -5.667 -0.722) 6.201 5.822 ( 0.161 -1.953 0.100) 1.962 5.925 ( 4.088 -2.529 -1.935) 5.182 5.939 ( 1.317 -3.568 0.517) 3.838 6.069 ( -1.025 -0.393 0.117) 1.104 6.185 ( -0.294 2.380 -1.560) 2.860 6.197 ( 0.641 1.819 -1.610) 2.512 6.213 ( 0.853 2.666 -0.672) 2.879 6.312 ( -2.131 2.585 -0.490) 3.385 6.372 ( -0.423 2.194 0.961) 2.432 6.421 ( 0.888 3.999 3.170) 5.180 6.463 ( -1.152 -1.754 -0.130) 2.102 6.512 ( -0.341 -1.198 3.198) 3.432 6.549 ( -2.160 2.215 -1.716) 3.538 6.628 ( -3.944 0.129 -0.408) 3.967 6.752 ( -0.006 4.592 1.077) 4.717 6.800 ( -3.693 2.918 -1.720) 5.011 6.884 ( -1.754 5.435 -0.209) 5.715 6.922 ( -2.545 4.487 -1.507) 5.374 6.967 ( -5.695 5.388 0.526) 7.857 7.057 ( -4.649 8.312 0.104) 9.524 7.130 ( -2.279 3.592 0.504) 4.284 7.192 ( -4.735 -0.398 0.243) 4.758 7.272 ( -7.271 3.215 0.188) 7.952 7.313 ( -5.158 3.992 0.398) 6.535 7.350 ( -1.350 3.225 0.173) 3.500 7.413 ( -2.889 1.889 -1.892) 3.936 7.468 ( -4.541 2.233 -0.489) 5.084 7.496 ( -1.385 1.353 0.081) 1.938 7.608 ( 1.284 3.344 -1.549) 3.903 7.705 ( 3.488 0.002 -0.579) 3.536 7.779 ( -1.065 0.202 1.144) 1.576 7.827 ( 1.425 0.104 -3.004) 3.327 7.887 ( 0.321 -1.374 -2.074) 2.508 7.962 ( -0.069 -5.422 0.043) 5.422 7.997 ( 4.640 -0.095 0.485) 4.666 8.017 ( 1.838 -0.389 -1.684) 2.523 8.098 ( 2.595 -5.035 -0.398) 5.678 8.130 ( 2.571 -1.322 2.025) 3.530 8.193 ( 4.336 -1.737 -0.549) 4.703 8.254 ( 3.593 -2.897 0.673) 4.664 8.325 ( 0.492 -0.825 0.069) 0.963 8.429 ( 0.007 -4.546 -0.214) 4.551 8.558 ( -2.903 1.180 0.332) 3.151 8.604 ( -1.510 0.691 -0.660) 1.787 8.633 ( -3.109 -0.650 1.152) 3.379 8.665 ( -1.729 0.482 -0.097) 1.798 8.806 ( 3.945 -1.516 0.089) 4.227 8.879 ( 6.864 -3.794 -2.621) 8.269 ======================= Grid point 5 (5/26) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( 15.507 15.507 0.000) 21.930 1.350 ( 15.476 15.476 0.000) 21.886 1.810 ( 2.440 2.440 0.000) 3.450 1.859 ( 1.312 1.312 0.000) 1.856 1.881 ( 2.268 2.268 0.000) 3.207 1.971 ( -1.444 -1.444 0.000) 2.042 2.015 ( -1.356 -1.356 0.000) 1.917 2.060 ( -0.632 -0.632 0.000) 0.894 2.078 ( 0.465 0.465 0.000) 0.658 2.149 ( 5.159 5.159 0.000) 7.297 2.209 ( 3.101 3.101 0.000) 4.386 2.255 ( 1.318 1.318 0.000) 1.864 2.316 ( -6.997 -6.997 0.000) 9.895 2.352 ( 2.729 2.729 0.000) 3.860 2.437 ( -4.317 -4.317 0.000) 6.105 2.475 ( 1.880 1.880 0.000) 2.659 2.560 ( -1.538 -1.538 0.000) 2.175 2.573 ( -1.758 -1.758 0.000) 2.486 2.620 ( 4.686 4.686 0.000) 6.627 2.733 ( 6.303 6.303 0.000) 8.913 2.877 ( -0.991 -0.991 0.000) 1.402 2.877 ( -0.793 -0.793 0.000) 1.122 2.902 ( 2.372 2.372 0.000) 3.354 3.063 ( -4.701 -4.701 0.000) 6.649 3.101 ( 1.517 1.517 0.000) 2.146 3.121 ( -1.127 -1.127 0.000) 1.594 3.208 ( -1.013 -1.013 0.000) 1.433 3.267 ( 2.385 2.385 0.000) 3.373 3.399 ( -2.934 -2.934 0.000) 4.149 3.402 ( 3.692 3.692 0.000) 5.221 3.454 ( 4.273 4.273 0.000) 6.043 3.489 ( -0.241 -0.241 0.000) 0.341 3.496 ( -4.585 -4.585 0.000) 6.484 3.591 ( -2.204 -2.204 0.000) 3.117 3.717 ( 4.158 4.158 0.000) 5.880 3.735 ( 4.896 4.896 0.000) 6.924 3.823 ( 2.324 2.324 0.000) 3.286 3.849 ( 3.431 3.431 0.000) 4.852 3.877 ( -3.858 -3.858 0.000) 5.457 3.926 ( 2.338 2.338 0.000) 3.307 4.028 ( 0.004 0.004 0.000) 0.006 4.082 ( 1.417 1.417 0.000) 2.004 4.103 ( -0.624 -0.624 0.000) 0.883 4.148 ( -2.172 -2.172 0.000) 3.072 4.218 ( -2.542 -2.542 0.000) 3.595 4.246 ( -1.713 -1.713 0.000) 2.423 4.270 ( -0.951 -0.951 0.000) 1.344 4.493 ( -1.687 -1.687 0.000) 2.386 4.546 ( -0.869 -0.869 0.000) 1.229 4.558 ( 0.617 0.617 0.000) 0.872 4.589 ( 0.644 0.644 -0.000) 0.910 4.677 ( -0.967 -0.967 0.000) 1.367 4.758 ( -2.520 -2.520 0.000) 3.564 4.786 ( -4.505 -4.505 0.000) 6.371 4.853 ( -3.058 -3.058 0.000) 4.324 4.864 ( -5.225 -5.225 0.000) 7.389 5.026 ( -1.728 -1.728 0.000) 2.443 5.095 ( -0.590 -0.590 0.000) 0.834 5.129 ( 0.999 0.999 0.000) 1.413 5.160 ( -5.003 -5.003 0.000) 7.076 5.187 ( -2.535 -2.535 0.000) 3.585 5.210 ( 1.509 1.509 0.000) 2.134 5.282 ( -1.336 -1.336 0.000) 1.889 5.299 ( -1.020 -1.020 0.000) 1.443 5.339 ( -0.979 -0.979 0.000) 1.384 5.360 ( -0.850 -0.850 0.000) 1.202 5.435 ( -3.628 -3.628 0.000) 5.131 5.519 ( -3.343 -3.343 0.000) 4.728 5.533 ( -1.644 -1.644 -0.000) 2.325 5.632 ( -2.938 -2.938 0.000) 4.155 5.723 ( -3.479 -3.479 0.000) 4.919 5.730 ( -1.230 -1.230 0.000) 1.739 5.817 ( -2.714 -2.714 0.000) 3.838 5.843 ( -2.624 -2.624 0.000) 3.711 5.913 ( 1.843 1.843 0.000) 2.607 6.082 ( 2.006 2.006 -0.000) 2.836 6.156 ( 0.858 0.858 0.000) 1.214 6.162 ( -1.461 -1.461 0.000) 2.066 6.313 ( 0.626 0.626 0.000) 0.885 6.357 ( 1.076 1.076 0.000) 1.522 6.382 ( 0.316 0.316 0.000) 0.447 6.389 ( 0.855 0.855 0.000) 1.209 6.460 ( -0.858 -0.858 0.000) 1.213 6.493 ( -0.967 -0.967 0.000) 1.368 6.627 ( 3.444 3.444 0.000) 4.871 6.674 ( 2.492 2.492 0.000) 3.525 6.867 ( 0.932 0.932 0.000) 1.319 6.883 ( 0.642 0.642 0.000) 0.907 6.957 ( 5.849 5.849 0.000) 8.272 7.030 ( 3.445 3.445 -0.000) 4.872 7.059 ( 7.421 7.421 0.000) 10.495 7.212 ( 5.266 5.266 0.000) 7.447 7.214 ( 1.908 1.908 0.000) 2.699 7.285 ( 7.483 7.483 0.000) 10.583 7.291 ( 5.645 5.645 0.000) 7.983 7.409 ( 0.744 0.744 0.000) 1.052 7.418 ( 2.648 2.648 0.000) 3.744 7.489 ( 3.504 3.504 0.000) 4.955 7.499 ( 3.317 3.317 0.000) 4.691 7.515 ( 1.917 1.917 0.000) 2.711 7.641 ( -0.452 -0.452 0.000) 0.639 7.696 ( -0.710 -0.710 0.000) 1.004 7.757 ( -0.744 -0.744 0.000) 1.052 7.782 ( -1.162 -1.162 0.000) 1.644 7.867 ( -2.800 -2.800 0.000) 3.960 7.876 ( -0.759 -0.759 0.000) 1.074 7.947 ( -2.696 -2.696 0.000) 3.812 7.997 ( -3.959 -3.959 0.000) 5.598 8.033 ( 1.252 1.252 0.000) 1.771 8.095 ( -6.061 -6.061 0.000) 8.572 8.145 ( -0.247 -0.247 0.000) 0.350 8.203 ( -3.651 -3.651 0.000) 5.164 8.310 ( -1.935 -1.935 0.000) 2.736 8.323 ( -3.467 -3.467 0.000) 4.903 8.586 ( 1.904 1.904 0.000) 2.693 8.624 ( 1.412 1.412 0.000) 1.996 8.634 ( -1.107 -1.107 0.000) 1.566 8.673 ( 1.778 1.778 0.000) 2.515 8.761 ( -2.819 -2.819 0.000) 3.987 8.780 ( -2.324 -2.324 0.000) 3.286 ======================= Grid point 7 (6/26) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( -0.756 -0.756 0.000) 1.070 1.785 ( 0.756 0.756 0.000) 1.070 1.864 ( -1.279 -1.279 0.000) 1.809 1.864 ( 1.279 1.279 0.000) 1.809 1.927 ( -2.515 -2.515 0.000) 3.556 1.927 ( 2.515 2.515 0.000) 3.556 1.978 ( -1.193 -1.193 0.000) 1.687 1.978 ( 1.193 1.193 0.000) 1.687 2.067 ( -1.097 -1.097 0.000) 1.551 2.067 ( 1.097 1.097 0.000) 1.551 2.124 ( -3.014 -3.014 0.000) 4.263 2.124 ( 3.014 3.014 0.000) 4.263 2.294 ( -1.634 -1.634 0.000) 2.311 2.294 ( 1.634 1.634 0.000) 2.311 2.514 ( -0.750 -0.750 0.000) 1.061 2.514 ( 0.750 0.750 0.000) 1.061 2.683 ( -6.440 -6.440 0.000) 9.107 2.683 ( 6.440 6.440 0.000) 9.107 2.768 ( -6.477 -6.477 0.000) 9.160 2.768 ( 6.477 6.477 0.000) 9.160 2.829 ( -0.388 -0.388 0.000) 0.549 2.829 ( 0.388 0.388 0.000) 0.549 3.035 ( -2.289 -2.289 0.000) 3.237 3.035 ( 2.289 2.289 0.000) 3.237 3.081 ( -6.530 -6.530 0.000) 9.234 3.081 ( 6.530 6.530 0.000) 9.234 3.191 ( -1.159 -1.159 0.000) 1.639 3.191 ( 1.159 1.159 0.000) 1.639 3.359 ( -2.251 -2.251 0.000) 3.184 3.359 ( 2.251 2.251 0.000) 3.184 3.497 ( -0.566 -0.566 0.000) 0.801 3.497 ( 0.566 0.566 0.000) 0.801 3.607 ( -5.590 -5.590 0.000) 7.905 3.607 ( 5.590 5.590 0.000) 7.905 3.715 ( -5.655 -5.655 0.000) 7.997 3.715 ( 5.655 5.655 0.000) 7.997 3.877 ( -3.402 -3.402 0.000) 4.811 3.877 ( 3.402 3.402 0.000) 4.811 3.974 ( -3.205 -3.205 0.000) 4.532 3.974 ( 3.205 3.205 0.000) 4.532 4.040 ( -0.219 -0.219 0.000) 0.310 4.040 ( 0.219 0.219 0.000) 0.310 4.108 ( -0.821 -0.821 0.000) 1.162 4.108 ( 0.821 0.821 0.000) 1.162 4.205 ( -0.736 -0.736 0.000) 1.041 4.205 ( 0.736 0.736 0.000) 1.041 4.343 ( -6.397 -6.397 0.000) 9.046 4.343 ( 6.397 6.397 0.000) 9.046 4.553 ( -0.918 -0.918 0.000) 1.298 4.553 ( 0.918 0.918 0.000) 1.298 4.646 ( -2.595 -2.595 0.000) 3.670 4.646 ( 2.595 2.595 0.000) 3.670 4.691 ( -0.326 -0.326 0.000) 0.462 4.691 ( 0.326 0.326 0.000) 0.462 4.729 ( -2.468 -2.468 0.000) 3.490 4.729 ( 2.468 2.468 0.000) 3.490 5.021 ( -1.820 -1.820 0.000) 2.574 5.021 ( 1.820 1.820 0.000) 2.574 5.100 ( -0.932 -0.932 0.000) 1.318 5.100 ( 0.932 0.932 0.000) 1.318 5.214 ( -2.238 -2.238 0.000) 3.165 5.214 ( 2.238 2.238 0.000) 3.165 5.261 ( -0.389 -0.389 0.000) 0.550 5.261 ( 0.389 0.389 0.000) 0.550 5.341 ( -2.493 -2.493 0.000) 3.526 5.341 ( 2.493 2.493 0.000) 3.526 5.409 ( -1.726 -1.726 0.000) 2.441 5.409 ( 1.726 1.726 0.000) 2.441 5.541 ( -1.812 -1.812 0.000) 2.563 5.541 ( 1.812 1.812 0.000) 2.563 5.680 ( -0.959 -0.959 0.000) 1.357 5.680 ( 0.959 0.959 0.000) 1.357 5.768 ( -0.925 -0.925 0.000) 1.307 5.768 ( 0.925 0.925 0.000) 1.307 6.015 ( -3.210 -3.210 0.000) 4.540 6.015 ( 3.210 3.210 0.000) 4.540 6.196 ( -0.085 -0.085 0.000) 0.120 6.196 ( 0.085 0.085 0.000) 0.120 6.298 ( -1.180 -1.180 0.000) 1.669 6.298 ( 1.180 1.180 0.000) 1.669 6.429 ( -0.179 -0.179 0.000) 0.254 6.429 ( 0.179 0.179 0.000) 0.254 6.462 ( -0.816 -0.816 0.000) 1.154 6.462 ( 0.816 0.816 0.000) 1.154 6.757 ( -0.562 -0.562 0.000) 0.794 6.757 ( 0.562 0.562 0.000) 0.794 6.829 ( -0.024 -0.024 0.000) 0.035 6.829 ( 0.024 0.024 0.000) 0.035 7.099 ( -0.462 -0.462 0.000) 0.654 7.099 ( 0.462 0.462 0.000) 0.654 7.287 ( -1.051 -1.051 0.000) 1.486 7.287 ( 1.051 1.051 0.000) 1.486 7.332 ( -5.268 -5.268 0.000) 7.451 7.332 ( 5.268 5.268 0.000) 7.451 7.437 ( -0.090 -0.090 0.000) 0.127 7.437 ( 0.090 0.090 0.000) 0.127 7.511 ( -4.271 -4.271 0.000) 6.039 7.511 ( 4.271 4.271 0.000) 6.039 7.580 ( -1.803 -1.803 0.000) 2.549 7.580 ( 1.803 1.803 0.000) 2.549 7.691 ( -0.550 -0.550 0.000) 0.777 7.691 ( 0.550 0.550 0.000) 0.777 7.716 ( -1.729 -1.729 0.000) 2.445 7.716 ( 1.729 1.729 0.000) 2.445 7.814 ( -2.995 -2.995 0.000) 4.235 7.814 ( 2.995 2.995 0.000) 4.235 7.879 ( -1.624 -1.624 0.000) 2.297 7.879 ( 1.624 1.624 0.000) 2.297 8.053 ( -2.952 -2.952 0.000) 4.175 8.053 ( 2.952 2.952 0.000) 4.175 8.126 ( -2.495 -2.495 0.000) 3.528 8.126 ( 2.495 2.495 0.000) 3.528 8.228 ( -1.105 -1.105 0.000) 1.563 8.228 ( 1.105 1.105 0.000) 1.563 8.609 ( -0.288 -0.288 0.000) 0.408 8.609 ( 0.288 0.288 0.000) 0.408 8.687 ( -0.646 -0.646 0.000) 0.914 8.687 ( 0.646 0.646 0.000) 0.914 8.724 ( -0.727 -0.727 0.000) 1.028 8.724 ( 0.727 0.727 0.000) 1.028 ======================= Grid point 15 (7/26) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( -22.669 -0.000 -0.000) 22.669 0.491 ( -24.364 -0.000 -0.000) 24.364 0.870 ( -43.456 -0.000 -0.000) 43.456 1.732 ( 3.257 0.000 0.000) 3.257 1.825 ( 0.010 0.000 0.000) 0.010 1.861 ( -1.033 -0.000 -0.000) 1.033 1.862 ( -3.457 -0.000 -0.000) 3.457 2.114 ( 2.427 0.000 0.000) 2.427 2.149 ( -10.133 -0.000 -0.000) 10.133 2.170 ( 1.052 0.000 0.000) 1.052 2.226 ( 5.677 0.000 0.000) 5.677 2.233 ( 1.119 0.000 0.000) 1.119 2.383 ( 8.168 0.000 0.000) 8.168 2.487 ( 5.064 0.000 0.000) 5.064 2.535 ( 1.469 0.000 0.000) 1.469 2.569 ( 9.130 0.000 0.000) 9.130 2.577 ( 0.402 0.000 0.000) 0.402 2.633 ( 7.025 0.000 0.000) 7.025 2.656 ( -5.869 -0.000 -0.000) 5.869 2.759 ( -0.917 -0.000 -0.000) 0.917 2.768 ( -2.269 -0.000 -0.000) 2.269 2.871 ( -9.332 -0.000 -0.000) 9.332 2.899 ( -8.182 -0.000 -0.000) 8.182 2.949 ( 0.418 0.000 0.000) 0.418 2.972 ( -8.684 -0.000 -0.000) 8.684 3.091 ( 2.695 0.000 0.000) 2.695 3.141 ( 0.894 0.000 0.000) 0.894 3.168 ( 0.219 0.000 0.000) 0.219 3.272 ( -8.384 -0.000 -0.000) 8.384 3.328 ( -2.160 -0.000 -0.000) 2.160 3.471 ( -5.275 -0.000 -0.000) 5.275 3.478 ( 5.389 0.000 0.000) 5.389 3.488 ( 2.766 0.000 0.000) 2.766 3.538 ( -2.968 -0.000 -0.000) 2.968 3.640 ( 2.288 0.000 0.000) 2.288 3.741 ( -1.255 -0.000 -0.000) 1.255 3.744 ( 3.100 0.000 0.000) 3.100 3.832 ( 3.597 0.000 0.000) 3.597 3.961 ( -0.663 -0.000 -0.000) 0.663 3.998 ( 2.370 0.000 0.000) 2.370 4.033 ( -1.249 -0.000 -0.000) 1.249 4.080 ( 7.600 0.000 0.000) 7.600 4.127 ( 3.003 0.000 0.000) 3.003 4.237 ( -2.603 -0.000 -0.000) 2.603 4.265 ( -1.368 -0.000 -0.000) 1.368 4.273 ( -2.366 -0.000 -0.000) 2.366 4.322 ( 0.387 0.000 0.000) 0.387 4.524 ( 1.111 0.000 0.000) 1.111 4.562 ( -0.731 -0.000 -0.000) 0.731 4.564 ( 2.937 0.000 0.000) 2.937 4.683 ( 2.052 0.000 0.000) 2.052 4.691 ( 0.459 0.000 0.000) 0.459 4.856 ( 2.670 0.000 0.000) 2.670 4.989 ( 2.266 0.000 0.000) 2.266 5.003 ( 0.668 0.000 0.000) 0.668 5.014 ( 0.609 0.000 0.000) 0.609 5.039 ( 0.175 0.000 0.000) 0.175 5.092 ( -2.377 -0.000 -0.000) 2.377 5.174 ( 1.228 0.000 0.000) 1.228 5.209 ( 1.749 0.000 0.000) 1.749 5.246 ( 1.764 0.000 0.000) 1.764 5.339 ( 2.792 0.000 0.000) 2.792 5.360 ( 7.738 0.000 0.000) 7.738 5.419 ( -2.471 -0.000 -0.000) 2.471 5.447 ( 7.956 0.000 0.000) 7.956 5.455 ( -2.923 -0.000 -0.000) 2.923 5.613 ( 1.024 0.000 0.000) 1.024 5.659 ( -3.318 -0.000 -0.000) 3.318 5.743 ( 8.962 0.000 0.000) 8.962 5.818 ( 2.695 0.000 0.000) 2.695 5.866 ( 5.644 0.000 0.000) 5.644 5.892 ( 0.104 0.000 0.000) 0.104 5.928 ( 1.275 0.000 0.000) 1.275 5.961 ( 9.199 0.000 0.000) 9.199 5.998 ( -2.293 -0.000 -0.000) 2.293 6.061 ( 0.346 0.000 0.000) 0.346 6.152 ( -2.476 -0.000 -0.000) 2.476 6.234 ( -0.074 -0.000 -0.000) 0.074 6.244 ( 4.228 0.000 0.000) 4.228 6.291 ( 3.799 0.000 0.000) 3.799 6.309 ( 4.505 0.000 0.000) 4.505 6.380 ( 0.139 0.000 0.000) 0.139 6.440 ( -2.433 -0.000 -0.000) 2.433 6.443 ( -0.829 -0.000 -0.000) 0.829 6.524 ( -1.238 -0.000 -0.000) 1.238 6.582 ( -8.279 -0.000 -0.000) 8.279 6.681 ( -8.928 -0.000 -0.000) 8.928 6.686 ( -8.083 -0.000 -0.000) 8.083 6.726 ( 1.411 0.000 0.000) 1.411 6.810 ( -2.938 -0.000 -0.000) 2.938 6.818 ( -5.018 -0.000 -0.000) 5.018 6.856 ( -4.181 -0.000 -0.000) 4.181 6.975 ( -6.199 -0.000 -0.000) 6.199 7.029 ( -10.467 -0.000 -0.000) 10.467 7.174 ( -3.891 -0.000 -0.000) 3.891 7.208 ( 1.623 0.000 0.000) 1.623 7.227 ( -1.920 -0.000 -0.000) 1.920 7.339 ( 1.202 0.000 0.000) 1.202 7.447 ( -2.138 -0.000 -0.000) 2.138 7.480 ( -0.700 -0.000 -0.000) 0.700 7.503 ( -2.140 -0.000 -0.000) 2.140 7.628 ( -8.065 -0.000 -0.000) 8.065 7.735 ( 0.594 0.000 0.000) 0.594 7.860 ( 3.452 0.000 0.000) 3.452 7.944 ( -0.535 -0.000 -0.000) 0.535 8.015 ( 0.191 0.000 0.000) 0.191 8.038 ( 7.859 0.000 0.000) 7.859 8.118 ( 3.156 0.000 0.000) 3.156 8.171 ( 1.549 0.000 0.000) 1.549 8.260 ( 0.480 0.000 0.000) 0.480 8.274 ( -1.440 -0.000 -0.000) 1.440 8.325 ( 6.965 0.000 0.000) 6.965 8.341 ( 1.435 0.000 0.000) 1.435 8.476 ( -0.854 -0.000 -0.000) 0.854 8.486 ( -1.025 -0.000 -0.000) 1.025 8.534 ( -3.664 -0.000 -0.000) 3.664 8.577 ( -2.086 -0.000 -0.000) 2.086 8.724 ( 0.535 0.000 0.000) 0.535 8.885 ( 2.568 0.000 0.000) 2.568 8.950 ( 4.431 0.000 0.000) 4.431 ======================= Grid point 16 (8/26) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 16.554 0.000 11.842) 20.353 1.089 ( 18.681 0.000 11.568) 21.973 1.528 ( 1.934 -0.000 -8.243) 8.467 1.607 ( 3.298 -0.000 -11.133) 11.612 1.759 ( 1.904 -0.000 -4.202) 4.614 1.839 ( 7.052 0.000 0.060) 7.052 1.940 ( 3.188 0.000 5.784) 6.604 2.061 ( -0.960 0.000 4.718) 4.815 2.090 ( -6.625 -0.000 0.304) 6.632 2.137 ( -0.635 0.000 2.897) 2.966 2.214 ( -3.027 -0.000 1.101) 3.220 2.312 ( -3.077 -0.000 -0.306) 3.092 2.383 ( -2.406 -0.000 3.132) 3.950 2.441 ( 4.594 0.000 0.100) 4.595 2.481 ( 1.039 0.000 1.221) 1.603 2.493 ( -0.940 0.000 1.516) 1.784 2.542 ( -1.277 -0.000 -0.993) 1.617 2.644 ( 6.482 0.000 5.672) 8.614 2.743 ( 2.247 0.000 -1.899) 2.942 2.773 ( 1.467 0.000 -0.699) 1.625 2.857 ( 2.583 0.000 3.365) 4.242 2.936 ( 1.576 -0.000 -5.197) 5.430 2.954 ( 1.516 0.000 0.239) 1.535 3.005 ( 3.725 0.000 -4.613) 5.929 3.046 ( -1.317 -0.000 -4.252) 4.451 3.071 ( 6.448 0.000 -2.308) 6.848 3.135 ( 0.379 -0.000 -5.808) 5.821 3.186 ( 3.191 0.000 3.685) 4.874 3.236 ( -3.376 -0.000 -4.922) 5.969 3.263 ( 3.360 -0.000 -7.039) 7.800 3.340 ( -3.066 -0.000 2.221) 3.786 3.434 ( -2.428 -0.000 -4.439) 5.059 3.508 ( -2.906 -0.000 -2.968) 4.154 3.533 ( -1.367 -0.000 -3.646) 3.894 3.597 ( 0.180 0.000 1.791) 1.800 3.661 ( 2.486 0.000 3.947) 4.665 3.805 ( -3.105 -0.000 -0.241) 3.115 3.837 ( 2.755 0.000 -3.405) 4.380 3.908 ( -3.766 -0.000 -1.967) 4.249 3.919 ( 1.160 0.000 4.735) 4.875 4.005 ( -5.302 -0.000 2.866) 6.027 4.094 ( -0.691 0.000 2.716) 2.803 4.125 ( 1.108 0.000 1.457) 1.830 4.247 ( -3.805 -0.000 -0.417) 3.828 4.290 ( -1.190 -0.000 1.432) 1.862 4.330 ( 4.103 0.000 0.967) 4.215 4.369 ( 0.562 0.000 1.910) 1.991 4.481 ( -2.005 -0.000 -1.587) 2.557 4.528 ( -0.190 -0.000 0.211) 0.284 4.559 ( 0.029 -0.000 -1.091) 1.091 4.632 ( -2.736 -0.000 -0.494) 2.780 4.690 ( -1.120 0.000 1.532) 1.898 4.788 ( -3.312 -0.000 0.925) 3.439 4.908 ( -3.073 -0.000 -1.296) 3.335 4.973 ( 0.135 -0.000 -2.772) 2.776 5.035 ( -1.049 0.000 2.439) 2.655 5.065 ( 0.634 0.000 1.828) 1.934 5.110 ( 0.595 -0.000 -1.772) 1.869 5.119 ( -1.630 -0.000 -1.455) 2.184 5.179 ( 0.577 0.000 -0.235) 0.623 5.207 ( -2.971 -0.000 -0.326) 2.988 5.227 ( -5.233 -0.000 1.483) 5.439 5.299 ( -5.791 -0.000 -0.649) 5.827 5.334 ( -1.387 0.000 3.331) 3.608 5.451 ( -0.671 -0.000 0.320) 0.744 5.523 ( 3.020 0.000 -3.194) 4.396 5.597 ( -0.422 0.000 0.560) 0.701 5.604 ( -2.723 -0.000 1.311) 3.022 5.689 ( -2.240 -0.000 -0.637) 2.329 5.754 ( -2.401 -0.000 1.856) 3.035 5.791 ( -1.580 0.000 2.096) 2.624 5.829 ( -3.079 -0.000 -0.878) 3.202 5.892 ( -1.577 -0.000 -0.128) 1.583 5.970 ( -1.800 -0.000 0.524) 1.875 6.004 ( -1.167 -0.000 -2.443) 2.707 6.084 ( 0.738 0.000 3.604) 3.678 6.145 ( 0.610 -0.000 -3.431) 3.485 6.193 ( -1.870 -0.000 1.765) 2.571 6.209 ( -2.509 -0.000 0.543) 2.567 6.228 ( -1.398 -0.000 -0.856) 1.640 6.299 ( 2.242 0.000 1.457) 2.674 6.366 ( -0.840 -0.000 -0.622) 1.045 6.476 ( 1.343 0.000 -0.453) 1.418 6.525 ( 1.271 0.000 1.231) 1.770 6.561 ( 5.138 0.000 -3.827) 6.406 6.621 ( 4.280 0.000 -2.757) 5.091 6.695 ( 0.627 0.000 -0.154) 0.646 6.780 ( 1.443 0.000 2.251) 2.674 6.821 ( 2.102 0.000 0.046) 2.103 6.866 ( -0.863 0.000 2.209) 2.371 6.900 ( 6.456 0.000 0.394) 6.468 6.980 ( 7.340 0.000 -1.932) 7.590 7.098 ( 1.300 0.000 0.040) 1.301 7.188 ( 0.739 -0.000 -1.796) 1.942 7.237 ( 4.741 0.000 -0.014) 4.741 7.283 ( 12.025 0.000 2.188) 12.222 7.310 ( 0.516 0.000 0.105) 0.526 7.388 ( 4.332 0.000 5.125) 6.711 7.449 ( 3.635 0.000 -2.313) 4.309 7.477 ( -0.311 0.000 0.575) 0.653 7.575 ( 1.969 0.000 1.422) 2.429 7.704 ( -5.094 -0.000 -0.653) 5.135 7.773 ( 1.559 0.000 0.196) 1.571 7.827 ( 0.939 0.000 0.733) 1.191 7.902 ( -0.761 0.000 3.274) 3.361 7.990 ( -4.761 -0.000 -0.406) 4.778 8.018 ( -2.518 -0.000 1.117) 2.754 8.032 ( -0.362 0.000 1.540) 1.582 8.138 ( -3.806 -0.000 -2.638) 4.631 8.162 ( -3.220 -0.000 0.809) 3.320 8.195 ( -3.929 -0.000 0.384) 3.948 8.281 ( -4.804 -0.000 -0.961) 4.899 8.335 ( 2.776 0.000 0.822) 2.895 8.487 ( -1.187 -0.000 0.176) 1.200 8.545 ( 4.068 0.000 -0.601) 4.112 8.596 ( 2.295 0.000 -0.241) 2.308 8.635 ( 4.734 0.000 1.092) 4.858 8.669 ( 0.772 -0.000 -2.592) 2.705 8.820 ( -4.320 -0.000 0.636) 4.367 8.919 ( -7.996 -0.000 3.234) 8.625 ======================= Grid point 18 (9/26) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( -0.000 13.149 -0.000) 13.149 1.414 ( 0.000 8.227 0.000) 8.227 1.519 ( 0.000 4.814 0.000) 4.814 1.681 ( 0.000 4.495 0.000) 4.495 1.769 ( 0.000 7.321 -0.000) 7.321 1.817 ( 0.000 0.411 0.000) 0.411 2.032 ( 0.000 -0.019 -0.000) 0.019 2.034 ( -0.000 0.962 0.000) 0.962 2.079 ( 0.000 2.399 0.000) 2.399 2.149 ( 0.000 -1.773 0.000) 1.773 2.258 ( 0.000 2.238 0.000) 2.238 2.280 ( -0.000 -2.216 0.000) 2.216 2.418 ( 0.000 3.647 0.000) 3.647 2.438 ( 0.000 -5.968 -0.000) 5.968 2.477 ( -0.000 -0.509 0.000) 0.509 2.533 ( 0.000 3.720 0.000) 3.720 2.613 ( -0.000 0.336 -0.000) 0.336 2.643 ( 0.000 -7.355 0.000) 7.355 2.704 ( 0.000 -3.399 0.000) 3.399 2.829 ( 0.000 -0.062 0.000) 0.062 2.836 ( 0.000 -0.464 0.000) 0.464 2.886 ( 0.000 -0.402 0.000) 0.402 2.900 ( -0.000 -1.981 0.000) 1.981 2.961 ( 0.000 0.890 0.000) 0.890 3.081 ( 0.000 -3.632 -0.000) 3.632 3.131 ( 0.000 4.249 0.000) 4.249 3.166 ( 0.000 -2.204 0.000) 2.204 3.232 ( 0.000 5.398 0.000) 5.398 3.296 ( 0.000 7.154 0.000) 7.154 3.336 ( 0.000 -0.839 0.000) 0.839 3.368 ( -0.000 3.546 -0.000) 3.546 3.410 ( 0.000 4.389 -0.000) 4.389 3.496 ( 0.000 2.169 0.000) 2.169 3.559 ( 0.000 2.109 0.000) 2.109 3.631 ( 0.000 2.225 0.000) 2.225 3.659 ( 0.000 -3.743 0.000) 3.743 3.814 ( 0.000 -0.252 -0.000) 0.252 3.850 ( -0.000 1.321 0.000) 1.321 3.879 ( 0.000 3.899 0.000) 3.899 3.927 ( 0.000 2.822 -0.000) 2.822 3.989 ( 0.000 1.567 0.000) 1.567 4.079 ( 0.000 -2.022 0.000) 2.022 4.148 ( 0.000 -0.160 0.000) 0.160 4.185 ( 0.000 -0.338 0.000) 0.338 4.266 ( 0.000 -1.155 0.000) 1.155 4.285 ( 0.000 -5.708 0.000) 5.708 4.411 ( 0.000 -2.881 0.000) 2.881 4.438 ( -0.000 0.866 -0.000) 0.866 4.536 ( 0.000 0.366 0.000) 0.366 4.541 ( 0.000 -0.691 -0.000) 0.691 4.622 ( 0.000 1.563 0.000) 1.563 4.651 ( -0.000 -2.034 0.000) 2.034 4.744 ( 0.000 -0.729 0.000) 0.729 4.837 ( 0.000 -3.846 0.000) 3.846 4.908 ( 0.000 -5.522 0.000) 5.522 4.970 ( 0.000 -5.346 0.000) 5.346 5.073 ( -0.000 -1.090 -0.000) 1.090 5.074 ( 0.000 -2.252 0.000) 2.252 5.122 ( -0.000 1.024 0.000) 1.024 5.127 ( 0.000 -0.448 -0.000) 0.448 5.163 ( 0.000 -1.629 0.000) 1.629 5.238 ( 0.000 2.876 0.000) 2.876 5.304 ( -0.000 3.316 0.000) 3.316 5.317 ( 0.000 0.390 0.000) 0.390 5.380 ( 0.000 -6.942 0.000) 6.942 5.466 ( -0.000 -5.182 0.000) 5.182 5.467 ( 0.000 -6.489 -0.000) 6.489 5.604 ( 0.000 -3.468 0.000) 3.468 5.611 ( 0.000 -4.988 -0.000) 4.988 5.668 ( 0.000 -4.417 0.000) 4.417 5.736 ( 0.000 -5.283 0.000) 5.283 5.784 ( 0.000 -6.445 0.000) 6.445 5.824 ( 0.000 2.454 0.000) 2.454 5.878 ( 0.000 -5.301 0.000) 5.301 5.924 ( 0.000 -3.273 0.000) 3.273 6.080 ( 0.000 -0.206 0.000) 0.206 6.182 ( 0.000 2.057 0.000) 2.057 6.184 ( -0.000 1.708 -0.000) 1.708 6.209 ( 0.000 4.018 0.000) 4.018 6.344 ( 0.000 5.063 0.000) 5.063 6.386 ( 0.000 3.159 0.000) 3.159 6.394 ( -0.000 3.053 0.000) 3.053 6.487 ( -0.000 -4.039 0.000) 4.039 6.492 ( 0.000 -0.415 0.000) 0.415 6.588 ( 0.000 -0.851 0.000) 0.851 6.678 ( 0.000 0.638 -0.000) 0.638 6.738 ( 0.000 4.526 0.000) 4.526 6.844 ( 0.000 3.611 -0.000) 3.611 6.898 ( 0.000 4.775 0.000) 4.775 6.940 ( 0.000 6.143 0.000) 6.143 7.047 ( 0.000 6.856 0.000) 6.856 7.100 ( 0.000 6.812 0.000) 6.812 7.132 ( 0.000 3.314 0.000) 3.314 7.249 ( 0.000 4.546 0.000) 4.546 7.347 ( -0.000 2.895 -0.000) 2.895 7.350 ( 0.000 1.916 0.000) 1.916 7.427 ( 0.000 4.450 0.000) 4.450 7.432 ( -0.000 1.199 0.000) 1.199 7.488 ( 0.000 0.536 -0.000) 0.536 7.536 ( 0.000 1.210 0.000) 1.210 7.612 ( 0.000 -0.042 0.000) 0.042 7.690 ( 0.000 1.464 0.000) 1.464 7.715 ( 0.000 0.758 0.000) 0.758 7.811 ( 0.000 -1.141 0.000) 1.141 7.875 ( 0.000 -1.330 -0.000) 1.330 7.923 ( 0.000 -0.137 0.000) 0.137 7.978 ( 0.000 -4.016 0.000) 4.016 8.043 ( 0.000 -1.562 0.000) 1.562 8.074 ( 0.000 -4.118 0.000) 4.118 8.101 ( 0.000 -1.269 0.000) 1.269 8.152 ( 0.000 -1.271 0.000) 1.271 8.187 ( -0.000 -1.361 0.000) 1.361 8.339 ( 0.000 -4.162 0.000) 4.162 8.409 ( 0.000 -3.773 0.000) 3.773 8.608 ( 0.000 0.139 0.000) 0.139 8.615 ( 0.000 -0.060 0.000) 0.060 8.665 ( 0.000 -0.640 0.000) 0.640 8.715 ( 0.000 -0.462 0.000) 0.462 8.751 ( 0.000 -1.117 -0.000) 1.117 8.781 ( -0.000 -1.915 0.000) 1.915 ======================= Grid point 20 (10/26) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 15.131 17.317 -0.000) 22.996 1.063 ( 11.176 19.851 -0.000) 22.781 1.665 ( 9.204 4.169 0.000) 10.104 1.788 ( 4.431 7.329 -0.000) 8.565 1.826 ( 3.689 1.742 0.000) 4.079 1.918 ( 5.917 9.010 -0.000) 10.779 1.984 ( 2.729 -1.375 0.000) 3.056 2.007 ( -0.837 -4.975 0.000) 5.045 2.092 ( -0.175 -5.586 0.000) 5.589 2.102 ( -0.408 -2.519 0.000) 2.552 2.184 ( -0.850 2.852 -0.000) 2.976 2.250 ( 0.204 2.231 -0.000) 2.240 2.362 ( 0.024 -6.543 0.000) 6.543 2.448 ( -1.148 0.834 -0.000) 1.419 2.465 ( -2.882 3.178 -0.000) 4.290 2.495 ( 0.990 1.782 -0.000) 2.038 2.553 ( -0.332 -2.017 0.000) 2.044 2.570 ( -0.563 0.295 -0.000) 0.636 2.684 ( -4.485 2.031 -0.000) 4.924 2.723 ( -6.242 2.521 -0.000) 6.732 2.805 ( 2.219 -0.105 0.000) 2.222 2.885 ( -0.770 1.148 -0.000) 1.382 2.962 ( -4.440 3.014 -0.000) 5.366 3.055 ( 2.317 3.814 -0.000) 4.463 3.120 ( 0.357 -1.077 0.000) 1.134 3.127 ( 0.619 2.742 -0.000) 2.811 3.171 ( 3.374 -1.231 0.000) 3.591 3.260 ( 4.326 -1.800 0.000) 4.686 3.310 ( 0.695 2.144 -0.000) 2.254 3.345 ( 3.106 -1.652 0.000) 3.518 3.393 ( 3.308 -6.670 0.000) 7.445 3.515 ( -2.075 0.041 -0.000) 2.076 3.537 ( 1.566 -2.380 0.000) 2.849 3.596 ( 3.835 2.359 0.000) 4.502 3.634 ( -0.408 -1.159 0.000) 1.229 3.688 ( 2.323 7.432 -0.000) 7.787 3.783 ( 1.490 -1.118 0.000) 1.863 3.818 ( 1.841 -0.398 0.000) 1.884 3.849 ( -2.760 -5.332 0.000) 6.004 3.942 ( -0.392 0.892 -0.000) 0.974 4.002 ( 4.098 -4.700 0.000) 6.236 4.056 ( 1.644 -1.821 0.000) 2.453 4.104 ( -1.691 2.957 -0.000) 3.406 4.235 ( -3.925 0.217 -0.000) 3.931 4.259 ( -0.981 -1.702 0.000) 1.965 4.294 ( -1.588 0.711 -0.000) 1.739 4.311 ( -3.601 2.968 -0.000) 4.666 4.504 ( 0.355 -2.377 0.000) 2.403 4.531 ( 1.307 -0.660 0.000) 1.464 4.562 ( -0.759 -0.956 0.000) 1.221 4.614 ( -2.301 1.187 -0.000) 2.589 4.681 ( 0.488 -3.169 0.000) 3.206 4.787 ( -0.470 -2.784 0.000) 2.823 4.888 ( -4.240 -3.178 -0.000) 5.299 4.914 ( -4.327 -2.048 -0.000) 4.788 4.967 ( -3.777 -0.627 -0.000) 3.829 5.057 ( -0.329 -0.475 0.000) 0.577 5.113 ( -1.577 -1.233 -0.000) 2.001 5.124 ( -0.949 0.211 -0.000) 0.972 5.160 ( -0.284 -3.125 0.000) 3.138 5.217 ( -0.233 -5.218 0.000) 5.223 5.273 ( 2.226 0.716 0.000) 2.339 5.284 ( 0.324 -0.091 0.000) 0.336 5.303 ( -1.199 -4.234 0.000) 4.401 5.387 ( -5.261 -0.331 -0.000) 5.272 5.448 ( -7.932 -0.314 -0.000) 7.938 5.509 ( -3.388 3.115 -0.000) 4.603 5.565 ( -2.723 -6.595 0.000) 7.135 5.645 ( -6.659 -3.041 -0.000) 7.320 5.712 ( -4.730 -2.218 -0.000) 5.224 5.774 ( -1.311 -0.288 -0.000) 1.342 5.797 ( -3.584 -4.325 0.000) 5.617 5.859 ( -2.295 0.360 -0.000) 2.323 5.879 ( -0.145 -3.074 0.000) 3.078 5.932 ( -6.069 -1.546 -0.000) 6.263 6.026 ( 2.879 1.500 0.000) 3.246 6.149 ( -0.481 -0.127 -0.000) 0.497 6.195 ( -1.054 -1.029 -0.000) 1.473 6.263 ( 3.519 2.705 0.000) 4.439 6.300 ( 3.252 0.241 0.000) 3.261 6.367 ( 3.392 -0.273 0.000) 3.403 6.406 ( -1.219 -0.413 -0.000) 1.287 6.460 ( 1.880 -0.907 0.000) 2.087 6.520 ( 1.911 -2.175 0.000) 2.895 6.547 ( -0.814 4.479 -0.000) 4.553 6.659 ( -0.376 2.738 -0.000) 2.764 6.765 ( 6.863 -0.008 0.000) 6.863 6.826 ( 3.510 4.291 -0.000) 5.544 6.884 ( 3.124 4.858 -0.000) 5.776 6.907 ( 6.463 2.494 0.000) 6.927 6.966 ( 4.294 5.672 -0.000) 7.114 7.054 ( 7.117 4.752 0.000) 8.558 7.153 ( 3.900 4.263 -0.000) 5.778 7.186 ( 0.374 2.030 -0.000) 2.064 7.275 ( 0.232 12.077 -0.000) 12.079 7.320 ( 6.982 0.389 0.000) 6.993 7.342 ( 4.874 3.087 0.000) 5.769 7.383 ( 2.986 2.521 0.000) 3.908 7.489 ( 0.753 4.745 -0.000) 4.804 7.498 ( 0.599 0.446 0.000) 0.747 7.591 ( 4.277 -1.413 0.000) 4.504 7.697 ( -0.933 -2.297 0.000) 2.479 7.762 ( 0.285 -2.032 0.000) 2.052 7.817 ( -1.418 6.533 -0.000) 6.685 7.889 ( -0.198 -5.993 0.000) 5.997 7.914 ( -2.196 -2.544 0.000) 3.361 8.010 ( 0.767 -1.172 0.000) 1.401 8.034 ( -4.412 -0.060 -0.000) 4.413 8.084 ( -4.286 -1.810 -0.000) 4.653 8.165 ( -1.419 -2.918 0.000) 3.244 8.189 ( -1.723 -6.027 0.000) 6.268 8.259 ( -2.736 -4.366 0.000) 5.153 8.326 ( -0.033 0.589 -0.000) 0.590 8.416 ( -5.366 0.075 -0.000) 5.367 8.557 ( 0.676 3.936 -0.000) 3.994 8.610 ( -0.049 1.061 -0.000) 1.062 8.637 ( 1.790 3.584 -0.000) 4.006 8.671 ( -2.273 -0.459 -0.000) 2.319 8.814 ( -1.504 -3.915 0.000) 4.194 8.817 ( -2.144 -4.602 0.000) 5.077 ======================= Grid point 21 (11/26) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( -13.902 13.902 -6.650) 20.755 1.420 ( -14.060 14.060 -6.640) 20.963 1.714 ( -5.589 5.589 7.100) 10.625 1.810 ( -4.867 4.867 6.375) 9.382 1.844 ( -0.571 0.571 1.576) 1.771 1.935 ( 2.518 -2.518 3.585) 5.053 1.984 ( -3.287 3.287 7.940) 9.201 2.008 ( 1.387 -1.387 0.448) 2.013 2.097 ( 0.618 -0.618 -3.660) 3.763 2.188 ( -0.393 0.393 -4.055) 4.093 2.209 ( 3.243 -3.243 -1.736) 4.904 2.295 ( 5.880 -5.880 1.560) 8.461 2.329 ( 1.643 -1.643 -1.398) 2.712 2.417 ( -6.338 6.338 -8.956) 12.671 2.445 ( 1.910 -1.910 -0.246) 2.713 2.526 ( 3.980 -3.980 1.932) 5.951 2.545 ( -3.100 3.100 -4.116) 6.014 2.641 ( -1.718 1.718 -5.891) 6.372 2.687 ( -4.996 4.996 -2.344) 7.444 2.772 ( -5.116 5.116 -6.246) 9.559 2.818 ( 3.777 -3.777 2.003) 5.705 2.867 ( -1.349 1.349 2.897) 3.468 2.871 ( 0.522 -0.522 0.067) 0.741 3.037 ( -0.701 0.701 5.268) 5.360 3.091 ( 2.898 -2.898 4.538) 6.116 3.119 ( 0.324 -0.324 -1.386) 1.459 3.180 ( 0.577 -0.577 1.331) 1.562 3.291 ( -3.170 3.170 -1.901) 4.870 3.346 ( -1.818 1.818 10.594) 10.902 3.357 ( -3.932 3.932 3.222) 6.426 3.415 ( 1.072 -1.072 -0.265) 1.539 3.475 ( 0.900 -0.900 1.213) 1.758 3.500 ( -1.557 1.557 0.097) 2.204 3.557 ( -1.306 1.306 2.767) 3.326 3.651 ( -3.476 3.476 1.564) 5.158 3.702 ( -2.570 2.570 0.436) 3.661 3.828 ( 0.434 -0.434 1.195) 1.343 3.857 ( -2.582 2.582 2.737) 4.563 3.927 ( -1.687 1.687 -3.795) 4.482 3.932 ( -0.723 0.723 -2.023) 2.267 4.000 ( -0.234 0.234 -1.662) 1.694 4.082 ( 1.926 -1.926 1.160) 2.960 4.146 ( 0.811 -0.811 -1.586) 1.958 4.204 ( 3.762 -3.762 1.761) 5.604 4.229 ( 1.338 -1.338 -4.820) 5.178 4.271 ( 0.725 -0.725 -1.578) 1.882 4.287 ( 1.280 -1.280 -3.954) 4.348 4.462 ( 1.976 -1.976 2.825) 3.973 4.545 ( 0.296 -0.296 0.002) 0.419 4.555 ( -0.436 0.436 0.284) 0.679 4.602 ( -0.041 0.041 -1.293) 1.294 4.667 ( 0.892 -0.892 1.003) 1.611 4.740 ( 2.335 -2.335 0.687) 3.372 4.787 ( 3.816 -3.816 0.501) 5.421 4.850 ( 3.708 -3.708 0.337) 5.254 4.871 ( 5.101 -5.101 0.284) 7.219 5.037 ( 1.454 -1.454 -1.008) 2.290 5.073 ( 1.043 -1.043 0.890) 1.723 5.134 ( -0.367 0.367 -0.389) 0.649 5.173 ( 3.168 -3.168 0.399) 4.498 5.181 ( 2.270 -2.270 -0.137) 3.213 5.232 ( -0.019 0.019 -1.333) 1.334 5.271 ( 0.931 -0.931 0.798) 1.539 5.320 ( 0.585 -0.585 -1.169) 1.432 5.350 ( 2.081 -2.081 0.056) 2.944 5.361 ( 1.339 -1.339 -2.340) 3.010 5.467 ( 4.928 -4.928 -1.190) 7.070 5.524 ( 3.446 -3.446 1.328) 5.051 5.549 ( 0.317 -0.317 -2.710) 2.747 5.642 ( 2.348 -2.348 0.216) 3.327 5.679 ( 1.943 -1.943 3.910) 4.780 5.696 ( 2.961 -2.961 1.144) 4.341 5.818 ( 0.473 -0.473 2.083) 2.188 5.879 ( 2.263 -2.263 0.017) 3.200 5.897 ( 1.037 -1.037 -3.531) 3.824 6.042 ( 1.478 -1.478 1.766) 2.737 6.207 ( -0.881 0.881 -3.787) 3.986 6.237 ( -1.463 1.463 -4.854) 5.276 6.285 ( -1.887 1.887 2.666) 3.772 6.321 ( -0.184 0.184 3.561) 3.571 6.396 ( -1.503 1.503 -0.430) 2.169 6.439 ( -0.614 0.614 1.772) 1.974 6.471 ( 0.430 -0.430 0.499) 0.786 6.486 ( 0.877 -0.877 0.724) 1.436 6.609 ( -1.549 1.549 1.711) 2.779 6.644 ( -2.877 2.877 -5.874) 7.145 6.815 ( -0.698 0.698 1.500) 1.795 6.832 ( -1.100 1.100 1.505) 2.164 6.985 ( -3.924 3.924 -0.899) 5.622 7.034 ( -4.174 4.174 0.270) 5.910 7.086 ( -6.884 6.884 -1.393) 9.834 7.195 ( -5.426 5.426 1.462) 7.811 7.211 ( -3.931 3.931 -0.086) 5.560 7.296 ( -6.992 6.992 -0.961) 9.935 7.306 ( -5.175 5.175 -1.483) 7.468 7.381 ( -1.790 1.790 5.030) 5.631 7.420 ( -2.230 2.230 -1.145) 3.356 7.477 ( -2.757 2.757 0.720) 3.964 7.502 ( -2.793 2.793 -1.036) 4.084 7.529 ( -1.792 1.792 -1.797) 3.107 7.650 ( 0.796 -0.796 -1.477) 1.857 7.709 ( -0.257 0.257 -0.382) 0.527 7.765 ( 1.651 -1.651 1.084) 2.575 7.801 ( 2.688 -2.688 -2.462) 4.528 7.861 ( 1.982 -1.982 -0.678) 2.884 7.884 ( 0.214 -0.214 -0.785) 0.841 7.971 ( 3.091 -3.091 -2.005) 4.809 7.979 ( 4.131 -4.131 1.596) 6.056 8.038 ( -0.674 0.674 -0.616) 1.135 8.090 ( 3.883 -3.883 1.854) 5.796 8.120 ( 2.403 -2.403 -0.809) 3.493 8.196 ( 2.899 -2.899 0.692) 4.158 8.297 ( 2.216 -2.216 1.102) 3.322 8.353 ( 2.931 -2.931 -0.367) 4.162 8.589 ( -1.633 1.633 0.697) 2.413 8.618 ( 0.155 -0.155 1.397) 1.414 8.625 ( -1.440 1.440 -2.035) 2.879 8.687 ( -1.396 1.396 -0.889) 2.166 8.765 ( 2.483 -2.483 0.928) 3.631 8.797 ( 4.030 -4.030 -1.432) 5.876 ======================= Grid point 22 (12/26) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 14.006 8.685 0.000) 16.480 1.617 ( 11.416 11.656 -0.000) 16.315 1.735 ( 11.349 -7.455 0.000) 13.578 1.793 ( 5.319 -5.296 0.000) 7.506 1.834 ( 4.570 -6.450 0.000) 7.904 1.890 ( 4.966 -8.954 0.000) 10.239 2.020 ( -1.167 -0.484 -0.000) 1.263 2.040 ( -0.683 -1.554 0.000) 1.697 2.094 ( -1.473 4.005 -0.000) 4.267 2.109 ( -2.994 -2.027 -0.000) 3.615 2.223 ( -10.249 -3.256 -0.000) 10.754 2.243 ( -6.914 0.419 -0.000) 6.927 2.312 ( -1.368 4.187 -0.000) 4.405 2.407 ( -8.584 1.706 -0.000) 8.752 2.453 ( 4.425 2.151 0.000) 4.920 2.515 ( -0.249 1.109 -0.000) 1.137 2.607 ( 6.770 4.295 0.000) 8.018 2.657 ( -1.442 9.492 -0.000) 9.601 2.725 ( 0.957 4.334 -0.000) 4.439 2.796 ( 4.863 -1.535 0.000) 5.100 2.844 ( -1.092 0.146 -0.000) 1.101 2.884 ( 0.229 -3.269 0.000) 3.277 2.915 ( -0.288 1.907 -0.000) 1.929 3.037 ( -0.108 -1.405 0.000) 1.410 3.057 ( -0.836 -1.280 0.000) 1.529 3.110 ( 1.435 -0.840 0.000) 1.663 3.172 ( 1.169 -2.958 0.000) 3.181 3.280 ( -3.990 -6.815 0.000) 7.897 3.332 ( -0.198 2.354 -0.000) 2.362 3.360 ( 6.224 -4.876 0.000) 7.907 3.426 ( 6.063 -0.770 0.000) 6.112 3.480 ( 1.778 -1.598 0.000) 2.390 3.542 ( -1.158 3.953 -0.000) 4.119 3.577 ( 3.979 0.622 0.000) 4.027 3.646 ( 1.554 -12.647 0.000) 12.743 3.763 ( 3.272 -0.125 0.000) 3.274 3.830 ( 4.627 -0.550 0.000) 4.660 3.874 ( 0.444 5.000 -0.000) 5.020 3.940 ( 3.741 -0.043 0.000) 3.741 3.973 ( -1.017 -0.455 -0.000) 1.114 4.018 ( 2.942 0.243 0.000) 2.952 4.057 ( -4.859 2.162 -0.000) 5.319 4.112 ( 1.767 -0.355 0.000) 1.803 4.153 ( -3.936 0.243 -0.000) 3.943 4.206 ( -0.832 3.427 -0.000) 3.527 4.253 ( -2.027 -0.141 -0.000) 2.032 4.308 ( -4.188 5.837 -0.000) 7.184 4.439 ( -2.572 -3.644 0.000) 4.460 4.539 ( 0.452 0.299 0.000) 0.542 4.553 ( 1.152 -0.219 0.000) 1.173 4.621 ( -0.723 1.430 -0.000) 1.602 4.651 ( 1.885 -1.487 0.000) 2.401 4.718 ( -3.556 -0.246 -0.000) 3.565 4.742 ( -4.160 -0.777 -0.000) 4.232 4.789 ( -5.789 0.071 -0.000) 5.790 4.824 ( -7.428 -0.842 -0.000) 7.476 5.020 ( -1.467 1.333 -0.000) 1.982 5.069 ( -1.855 -2.338 0.000) 2.984 5.098 ( -0.785 1.157 -0.000) 1.398 5.140 ( -1.287 -0.277 -0.000) 1.316 5.170 ( 0.578 1.303 -0.000) 1.425 5.242 ( -2.030 -0.982 -0.000) 2.255 5.257 ( 1.319 -0.236 0.000) 1.340 5.317 ( -4.625 1.608 -0.000) 4.897 5.327 ( -1.846 2.476 -0.000) 3.088 5.381 ( -1.152 2.647 -0.000) 2.887 5.385 ( -0.939 -2.150 0.000) 2.346 5.469 ( -3.429 -1.191 -0.000) 3.630 5.549 ( -3.205 2.219 -0.000) 3.898 5.603 ( -4.279 -0.187 -0.000) 4.283 5.670 ( -0.870 -2.094 0.000) 2.267 5.696 ( -1.164 -2.885 0.000) 3.111 5.789 ( -2.725 0.895 -0.000) 2.869 5.814 ( -3.334 -0.499 -0.000) 3.371 5.957 ( 2.755 2.702 0.000) 3.858 6.068 ( -1.373 -2.718 0.000) 3.045 6.174 ( 1.387 1.690 -0.000) 2.186 6.185 ( 1.143 2.619 -0.000) 2.857 6.299 ( -1.118 -1.318 0.000) 1.728 6.331 ( -1.524 -2.430 0.000) 2.868 6.415 ( 1.811 1.496 0.000) 2.349 6.419 ( 0.630 1.112 -0.000) 1.278 6.438 ( 1.528 -0.919 0.000) 1.783 6.479 ( -0.715 -0.551 -0.000) 0.903 6.667 ( 5.667 1.120 0.000) 5.777 6.738 ( 1.721 2.455 -0.000) 2.998 6.807 ( 2.516 -4.038 0.000) 4.758 6.880 ( -2.105 -1.804 -0.000) 2.772 7.032 ( 5.957 1.639 0.000) 6.178 7.080 ( 2.868 0.812 0.000) 2.981 7.186 ( 7.845 1.137 0.000) 7.927 7.210 ( 5.957 1.086 0.000) 6.055 7.253 ( 5.297 -1.661 0.000) 5.552 7.325 ( 8.011 0.094 0.000) 8.011 7.376 ( 1.563 -4.178 0.000) 4.460 7.422 ( 2.118 0.497 0.000) 2.176 7.466 ( 0.351 1.258 -0.000) 1.306 7.503 ( 5.198 2.242 0.000) 5.661 7.543 ( 0.420 -1.923 0.000) 1.968 7.551 ( 1.414 0.617 0.000) 1.542 7.662 ( 3.123 0.523 0.000) 3.166 7.699 ( 1.793 1.824 -0.000) 2.558 7.730 ( 0.043 3.096 -0.000) 3.096 7.759 ( -5.800 -1.404 -0.000) 5.967 7.806 ( -1.277 -0.629 -0.000) 1.423 7.898 ( -2.537 2.046 -0.000) 3.260 7.935 ( -5.921 0.712 -0.000) 5.963 7.947 ( -4.956 -1.631 -0.000) 5.217 8.030 ( -1.626 -0.650 -0.000) 1.751 8.077 ( 0.545 3.837 -0.000) 3.875 8.109 ( -1.916 -4.250 0.000) 4.662 8.165 ( -1.404 0.595 -0.000) 1.525 8.268 ( -3.849 -1.322 -0.000) 4.070 8.292 ( -5.056 0.368 -0.000) 5.069 8.600 ( 0.451 -0.403 0.000) 0.605 8.617 ( -0.492 -0.651 0.000) 0.816 8.677 ( 0.355 2.324 -0.000) 2.351 8.702 ( -0.823 0.689 -0.000) 1.073 8.718 ( -0.107 -0.928 0.000) 0.935 8.745 ( -1.516 -0.103 -0.000) 1.519 ======================= Grid point 28 (13/26) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 13.305 -13.305 14.510) 23.762 0.866 ( 13.765 -13.765 14.574) 24.318 1.474 ( 18.356 -18.356 24.328) 35.577 1.509 ( 3.861 -3.861 -16.045) 16.949 1.586 ( 8.229 -8.229 -14.613) 18.681 1.861 ( -2.021 2.021 0.858) 2.984 1.967 ( -0.635 0.635 -3.059) 3.188 2.113 ( -3.283 3.283 -1.012) 4.751 2.142 ( -3.191 3.191 -0.199) 4.517 2.209 ( -4.220 4.220 3.667) 7.005 2.271 ( 1.863 -1.863 4.901) 5.564 2.320 ( 5.214 -5.214 4.477) 8.626 2.391 ( -4.865 4.865 0.649) 6.910 2.445 ( -1.220 1.220 3.011) 3.470 2.457 ( -0.424 0.424 -3.978) 4.023 2.532 ( -2.963 2.963 -0.912) 4.289 2.590 ( 0.775 -0.775 -2.661) 2.878 2.597 ( -1.192 1.192 1.324) 2.143 2.645 ( -1.831 1.831 -2.244) 3.427 2.751 ( 0.177 -0.177 2.045) 2.060 2.785 ( 3.057 -3.057 -3.532) 5.583 2.849 ( 1.867 -1.867 2.438) 3.594 2.870 ( 5.080 -5.080 -1.611) 7.363 2.962 ( -1.879 1.879 0.076) 2.659 3.005 ( 4.477 -4.477 -15.078) 16.353 3.077 ( 6.825 -6.825 -2.471) 9.964 3.169 ( -1.116 1.116 1.778) 2.378 3.186 ( 2.124 -2.124 -2.460) 3.883 3.227 ( 2.354 -2.354 -3.365) 4.733 3.255 ( -1.088 1.088 -4.705) 4.950 3.378 ( 0.716 -0.716 0.435) 1.102 3.436 ( 2.535 -2.535 -0.787) 3.671 3.523 ( 2.412 -2.412 -1.789) 3.852 3.591 ( 1.058 -1.058 -5.871) 6.059 3.619 ( -3.125 3.125 -0.557) 4.454 3.636 ( -2.836 2.836 3.947) 5.628 3.813 ( -0.137 0.137 -0.362) 0.411 3.876 ( -0.173 0.173 3.983) 3.990 3.895 ( -0.745 0.745 -4.264) 4.392 3.975 ( -2.934 2.934 -2.557) 4.874 4.031 ( -0.658 0.658 0.864) 1.269 4.115 ( -0.694 0.694 0.537) 1.118 4.122 ( 1.379 -1.379 3.540) 4.041 4.248 ( 1.236 -1.236 -1.754) 2.476 4.294 ( -1.025 1.025 4.660) 4.880 4.324 ( -0.782 0.782 5.590) 5.698 4.338 ( -1.771 1.771 1.700) 3.027 4.514 ( -0.862 0.862 -1.786) 2.162 4.540 ( 0.625 -0.625 -1.100) 1.411 4.559 ( -1.094 1.094 -1.096) 1.896 4.650 ( -1.990 1.990 2.000) 3.453 4.707 ( -0.452 0.452 -0.557) 0.848 4.828 ( -2.185 2.185 -0.297) 3.105 4.909 ( -2.433 2.433 -2.463) 4.232 4.982 ( -2.343 2.343 0.976) 3.455 5.002 ( -1.667 1.667 0.267) 2.372 5.073 ( 0.577 -0.577 1.411) 1.630 5.096 ( 0.318 -0.318 -0.683) 0.818 5.131 ( -1.312 1.312 -1.097) 2.156 5.172 ( 0.325 -0.325 -1.940) 1.993 5.285 ( -0.539 0.539 1.811) 1.965 5.321 ( -1.348 1.348 0.528) 1.978 5.353 ( -3.754 3.754 1.498) 5.517 5.394 ( -2.550 2.550 -0.403) 3.628 5.437 ( -0.749 0.749 0.595) 1.215 5.459 ( -2.633 2.633 -0.026) 3.724 5.488 ( -2.461 2.461 4.131) 5.402 5.682 ( -0.895 0.895 -3.267) 3.504 5.735 ( -5.372 5.372 0.203) 7.600 5.753 ( -3.374 3.374 0.548) 4.803 5.829 ( -2.412 2.412 -0.952) 3.542 5.843 ( -6.162 6.162 0.284) 8.719 5.864 ( -5.198 5.198 -1.213) 7.451 5.959 ( -0.632 0.632 -3.387) 3.503 6.013 ( -4.234 4.234 2.753) 6.591 6.053 ( -0.063 0.063 2.005) 2.007 6.146 ( 3.675 -3.675 1.010) 5.294 6.180 ( 0.942 -0.942 2.711) 3.020 6.250 ( -1.676 1.676 1.952) 3.071 6.287 ( 0.416 -0.416 -1.550) 1.658 6.367 ( 0.501 -0.501 -0.880) 1.130 6.409 ( 1.542 -1.542 -4.482) 4.985 6.457 ( 2.258 -2.258 -0.794) 3.290 6.463 ( 1.327 -1.327 -4.787) 5.142 6.520 ( 3.046 -3.046 1.877) 4.699 6.562 ( 1.458 -1.458 0.445) 2.109 6.706 ( 4.200 -4.200 1.120) 6.045 6.728 ( 4.181 -4.181 -1.058) 6.006 6.820 ( 3.860 -3.860 -1.392) 5.633 6.821 ( 5.647 -5.647 -3.088) 8.562 6.892 ( 2.613 -2.613 6.763) 7.707 6.959 ( 5.182 -5.182 3.071) 7.946 7.034 ( 5.486 -5.486 0.338) 7.765 7.068 ( 5.259 -5.259 -0.462) 7.452 7.190 ( -0.781 0.781 0.095) 1.109 7.281 ( 4.354 -4.354 -0.532) 6.181 7.287 ( 2.805 -2.805 2.475) 4.675 7.366 ( 0.750 -0.750 -2.330) 2.560 7.396 ( 2.546 -2.546 0.166) 3.604 7.462 ( 1.506 -1.506 -2.702) 3.440 7.618 ( 3.492 -3.492 3.071) 5.816 7.650 ( 2.867 -2.867 1.068) 4.193 7.768 ( -0.048 0.048 3.003) 3.004 7.886 ( -0.672 0.672 2.131) 2.334 7.898 ( -0.562 0.562 -1.947) 2.103 7.961 ( -2.220 2.220 -2.435) 3.974 8.064 ( -3.573 3.573 3.605) 6.207 8.115 ( -3.301 3.301 3.868) 6.062 8.143 ( -3.525 3.525 2.802) 5.718 8.194 ( -3.481 3.481 -2.506) 5.525 8.276 ( -1.128 1.128 -1.779) 2.390 8.304 ( -3.219 3.219 -0.114) 4.554 8.377 ( -1.984 1.984 1.091) 3.011 8.389 ( 0.551 -0.551 1.286) 1.503 8.532 ( 0.456 -0.456 0.521) 0.829 8.567 ( 2.883 -2.883 -0.793) 4.153 8.572 ( 1.641 -1.641 0.493) 2.373 8.642 ( 1.216 -1.216 -2.870) 3.345 8.871 ( -2.579 2.579 1.361) 3.893 9.007 ( -5.627 5.627 4.357) 9.073 ======================= Grid point 29 (14/26) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( -20.332 -0.000 -0.000) 20.332 0.951 ( -23.006 -0.000 -0.000) 23.006 1.563 ( -13.679 -0.000 -0.000) 13.679 1.742 ( -12.759 -0.000 -0.000) 12.759 1.767 ( 5.132 0.000 0.000) 5.132 1.888 ( -3.651 -0.000 -0.000) 3.651 1.950 ( -1.204 -0.000 -0.000) 1.204 2.014 ( 7.409 0.000 0.000) 7.409 2.083 ( 10.236 0.000 0.000) 10.236 2.116 ( 1.035 0.000 0.000) 1.035 2.205 ( -3.361 -0.000 -0.000) 3.361 2.245 ( 1.273 0.000 0.000) 1.273 2.354 ( 5.939 0.000 0.000) 5.939 2.439 ( -9.148 -0.000 -0.000) 9.148 2.476 ( 0.220 0.000 0.000) 0.220 2.515 ( -0.171 -0.000 -0.000) 0.171 2.533 ( 0.738 0.000 0.000) 0.738 2.567 ( 0.940 0.000 0.000) 0.940 2.778 ( -1.139 -0.000 -0.000) 1.139 2.778 ( -4.276 -0.000 -0.000) 4.276 2.808 ( -1.988 -0.000 -0.000) 1.988 2.922 ( 0.663 0.000 0.000) 0.663 3.029 ( -6.653 -0.000 -0.000) 6.653 3.040 ( 0.573 0.000 0.000) 0.573 3.086 ( 0.367 0.000 0.000) 0.367 3.106 ( -8.777 -0.000 -0.000) 8.777 3.111 ( 0.559 0.000 0.000) 0.559 3.169 ( -0.075 -0.000 -0.000) 0.075 3.285 ( 7.985 0.000 0.000) 7.985 3.349 ( 3.055 0.000 0.000) 3.055 3.399 ( -0.117 -0.000 -0.000) 0.117 3.460 ( 3.410 0.000 0.000) 3.410 3.562 ( 5.218 0.000 0.000) 5.218 3.579 ( -5.979 -0.000 -0.000) 5.979 3.625 ( -7.368 -0.000 -0.000) 7.368 3.635 ( 6.962 0.000 0.000) 6.962 3.781 ( 1.325 0.000 0.000) 1.325 3.815 ( -4.044 -0.000 -0.000) 4.044 3.896 ( 6.803 0.000 0.000) 6.803 3.930 ( 3.720 0.000 0.000) 3.720 3.991 ( -2.088 -0.000 -0.000) 2.088 3.998 ( 4.386 0.000 0.000) 4.386 4.125 ( -1.791 -0.000 -0.000) 1.791 4.257 ( 2.561 0.000 0.000) 2.561 4.281 ( 0.126 0.000 0.000) 0.126 4.313 ( -2.966 -0.000 -0.000) 2.966 4.349 ( -3.435 -0.000 -0.000) 3.435 4.497 ( 1.936 0.000 0.000) 1.936 4.517 ( 1.245 0.000 0.000) 1.245 4.572 ( 0.011 0.000 0.000) 0.011 4.656 ( 0.165 0.000 0.000) 0.165 4.659 ( 2.922 0.000 0.000) 2.922 4.788 ( 3.666 0.000 0.000) 3.666 4.940 ( 2.232 0.000 0.000) 2.232 4.953 ( 3.133 0.000 0.000) 3.133 5.025 ( -0.531 -0.000 -0.000) 0.531 5.039 ( -0.253 -0.000 -0.000) 0.253 5.140 ( -2.215 -0.000 -0.000) 2.215 5.141 ( 1.669 0.000 0.000) 1.669 5.181 ( 0.788 0.000 0.000) 0.788 5.203 ( 7.032 0.000 0.000) 7.032 5.227 ( 0.674 0.000 0.000) 0.674 5.284 ( 1.575 0.000 0.000) 1.575 5.306 ( 5.988 0.000 0.000) 5.988 5.442 ( -0.071 -0.000 -0.000) 0.071 5.560 ( -6.282 -0.000 -0.000) 6.282 5.582 ( 7.072 0.000 0.000) 7.072 5.599 ( -0.221 -0.000 -0.000) 0.221 5.717 ( 6.199 0.000 0.000) 6.199 5.723 ( -3.312 -0.000 -0.000) 3.312 5.775 ( 2.032 0.000 0.000) 2.032 5.839 ( 4.615 0.000 0.000) 4.615 5.872 ( 1.921 0.000 0.000) 1.921 5.902 ( 0.362 0.000 0.000) 0.362 6.026 ( 2.094 0.000 0.000) 2.094 6.044 ( -1.953 -0.000 -0.000) 1.953 6.169 ( 1.001 0.000 0.000) 1.001 6.223 ( 2.525 0.000 0.000) 2.525 6.225 ( 2.114 0.000 0.000) 2.114 6.247 ( 0.124 0.000 0.000) 0.124 6.256 ( -2.666 -0.000 -0.000) 2.666 6.365 ( 1.094 0.000 0.000) 1.094 6.450 ( 0.049 0.000 0.000) 0.049 6.503 ( -2.026 -0.000 -0.000) 2.026 6.564 ( -4.257 -0.000 -0.000) 4.257 6.684 ( 0.417 0.000 0.000) 0.417 6.737 ( -4.763 -0.000 -0.000) 4.763 6.739 ( -0.390 -0.000 -0.000) 0.390 6.843 ( -0.149 -0.000 -0.000) 0.149 6.845 ( -5.010 -0.000 -0.000) 5.010 6.914 ( -6.952 -0.000 -0.000) 6.952 7.001 ( -6.744 -0.000 -0.000) 6.744 7.099 ( -1.611 -0.000 -0.000) 1.611 7.170 ( -0.371 -0.000 -0.000) 0.371 7.246 ( -3.685 -0.000 -0.000) 3.685 7.286 ( -13.916 -0.000 -0.000) 13.916 7.297 ( -5.252 -0.000 -0.000) 5.252 7.330 ( -0.485 -0.000 -0.000) 0.485 7.475 ( 0.825 0.000 0.000) 0.825 7.501 ( -4.235 -0.000 -0.000) 4.235 7.545 ( -1.014 -0.000 -0.000) 1.014 7.710 ( 2.564 0.000 0.000) 2.564 7.756 ( 0.799 0.000 0.000) 0.799 7.830 ( -4.589 -0.000 -0.000) 4.589 7.889 ( 6.629 0.000 0.000) 6.629 7.937 ( 0.132 0.000 0.000) 0.132 8.004 ( 2.999 0.000 0.000) 2.999 8.079 ( -1.163 -0.000 -0.000) 1.163 8.136 ( 2.003 0.000 0.000) 2.003 8.183 ( 6.104 0.000 0.000) 6.104 8.188 ( 4.663 0.000 0.000) 4.663 8.291 ( 4.740 0.000 0.000) 4.740 8.325 ( -3.264 -0.000 -0.000) 3.264 8.480 ( 1.018 0.000 0.000) 1.018 8.554 ( -4.958 -0.000 -0.000) 4.958 8.613 ( -4.710 -0.000 -0.000) 4.710 8.615 ( -1.650 -0.000 -0.000) 1.650 8.702 ( 1.540 0.000 0.000) 1.540 8.822 ( 3.410 0.000 0.000) 3.410 8.844 ( 5.995 0.000 0.000) 5.995 ======================= Grid point 30 (15/26) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 13.642 0.000 19.632) 23.906 0.732 ( 17.094 0.000 18.541) 25.219 1.268 ( 26.246 0.000 34.387) 43.258 1.474 ( 3.900 -0.000 -17.997) 18.415 1.510 ( 6.175 -0.000 -19.220) 20.188 1.861 ( -6.998 -0.000 -0.374) 7.008 2.042 ( 0.183 0.000 1.176) 1.190 2.086 ( 3.447 0.000 -0.879) 3.557 2.154 ( -5.311 -0.000 -1.883) 5.635 2.228 ( -4.096 -0.000 4.257) 5.907 2.273 ( 2.204 0.000 4.015) 4.580 2.293 ( -3.419 0.000 6.093) 6.987 2.432 ( -2.436 -0.000 2.144) 3.245 2.450 ( -5.009 -0.000 -2.683) 5.683 2.499 ( -2.817 -0.000 -3.432) 4.440 2.532 ( -0.673 -0.000 -1.863) 1.980 2.581 ( -3.767 -0.000 -0.262) 3.776 2.604 ( 0.534 -0.000 -1.675) 1.758 2.686 ( 2.041 0.000 0.086) 2.043 2.708 ( 1.038 -0.000 -2.450) 2.661 2.792 ( 9.163 0.000 -4.544) 10.228 2.815 ( 3.481 0.000 0.889) 3.593 2.869 ( 8.320 0.000 -3.886) 9.183 2.934 ( 4.805 -0.000 -6.405) 8.007 2.980 ( 7.012 0.000 -9.189) 11.559 3.012 ( -3.409 -0.000 0.112) 3.410 3.142 ( 1.325 0.000 3.590) 3.827 3.168 ( 1.100 0.000 -1.286) 1.693 3.202 ( -1.871 -0.000 -0.411) 1.915 3.299 ( -1.649 -0.000 -6.096) 6.316 3.340 ( -0.004 0.000 4.113) 4.113 3.430 ( 3.082 0.000 0.767) 3.176 3.479 ( 1.749 -0.000 -4.510) 4.838 3.572 ( 4.133 -0.000 -5.946) 7.242 3.657 ( -6.508 -0.000 -1.398) 6.656 3.683 ( -2.969 -0.000 2.092) 3.632 3.811 ( -1.080 -0.000 -0.381) 1.145 3.867 ( -0.926 -0.000 -0.214) 0.950 3.901 ( -0.936 0.000 1.748) 1.983 3.997 ( -4.332 -0.000 -1.659) 4.639 4.059 ( -0.127 -0.000 -3.383) 3.385 4.083 ( 0.601 0.000 4.030) 4.075 4.134 ( -0.759 -0.000 0.248) 0.798 4.236 ( 3.290 0.000 -1.419) 3.583 4.305 ( -1.572 0.000 5.494) 5.714 4.329 ( -1.406 0.000 3.975) 4.216 4.357 ( 0.970 0.000 3.499) 3.631 4.520 ( -1.155 -0.000 -1.191) 1.659 4.527 ( 0.517 -0.000 -1.516) 1.602 4.574 ( -2.149 -0.000 -1.620) 2.691 4.681 ( -1.919 -0.000 0.586) 2.006 4.700 ( 0.023 0.000 1.233) 1.233 4.849 ( -2.743 -0.000 -0.053) 2.744 4.961 ( 0.068 -0.000 -3.811) 3.812 4.984 ( -3.084 -0.000 0.129) 3.087 5.043 ( 0.316 0.000 1.232) 1.272 5.060 ( 0.041 0.000 1.569) 1.569 5.084 ( 1.561 0.000 0.108) 1.565 5.147 ( -1.014 -0.000 -1.907) 2.160 5.171 ( 0.399 -0.000 -2.389) 2.422 5.265 ( -3.331 -0.000 1.014) 3.482 5.344 ( 0.931 0.000 1.842) 2.064 5.375 ( -6.402 -0.000 1.047) 6.487 5.415 ( -1.128 -0.000 -0.169) 1.141 5.443 ( 0.887 0.000 0.792) 1.189 5.468 ( -3.237 -0.000 0.347) 3.256 5.620 ( -1.114 -0.000 0.851) 1.401 5.637 ( 0.253 -0.000 -1.332) 1.356 5.767 ( -6.252 -0.000 2.622) 6.779 5.827 ( -3.062 -0.000 0.418) 3.090 5.877 ( -4.102 -0.000 0.766) 4.173 5.896 ( -6.738 -0.000 -2.046) 7.042 5.915 ( -0.697 -0.000 -1.287) 1.464 5.960 ( 4.419 0.000 -4.677) 6.435 6.059 ( -4.345 -0.000 4.198) 6.042 6.065 ( 2.112 0.000 4.917) 5.352 6.135 ( -0.308 -0.000 -1.154) 1.194 6.222 ( -1.213 -0.000 -0.398) 1.276 6.258 ( -2.035 -0.000 -0.189) 2.044 6.275 ( -3.971 -0.000 -1.299) 4.178 6.291 ( -2.124 -0.000 -0.727) 2.245 6.370 ( 0.181 -0.000 -1.423) 1.434 6.425 ( 2.416 0.000 -1.377) 2.781 6.479 ( 3.105 -0.000 -4.188) 5.213 6.491 ( 3.624 0.000 -0.788) 3.708 6.536 ( 4.075 0.000 0.403) 4.095 6.644 ( 5.835 0.000 -1.141) 5.946 6.681 ( 8.537 0.000 -0.076) 8.537 6.758 ( 4.353 0.000 -3.157) 5.377 6.793 ( 3.590 0.000 0.680) 3.654 6.866 ( 0.499 0.000 5.054) 5.078 6.875 ( 1.122 0.000 2.897) 3.107 6.998 ( 6.407 0.000 1.619) 6.609 7.024 ( 10.294 0.000 0.052) 10.294 7.187 ( 0.355 -0.000 -0.884) 0.952 7.231 ( -1.956 -0.000 1.533) 2.485 7.266 ( 5.045 0.000 3.835) 6.337 7.330 ( -0.447 -0.000 -1.284) 1.360 7.402 ( 2.719 0.000 -3.342) 4.308 7.441 ( 1.982 -0.000 -3.508) 4.029 7.554 ( 1.516 0.000 4.490) 4.739 7.637 ( 7.205 0.000 1.081) 7.285 7.767 ( -0.870 0.000 2.857) 2.986 7.863 ( -2.404 -0.000 -0.367) 2.432 7.916 ( 0.961 0.000 -1.008) 1.393 7.991 ( -0.221 -0.000 -2.594) 2.604 8.114 ( -6.423 -0.000 6.476) 9.121 8.126 ( -5.546 -0.000 3.944) 6.805 8.211 ( -2.031 0.000 3.064) 3.676 8.238 ( -3.886 -0.000 -1.587) 4.198 8.281 ( -3.194 -0.000 -0.517) 3.236 8.310 ( -1.564 -0.000 -0.066) 1.566 8.351 ( -2.779 -0.000 0.737) 2.875 8.470 ( 1.404 0.000 -1.013) 1.731 8.497 ( 2.075 0.000 1.022) 2.313 8.544 ( 2.059 0.000 0.158) 2.065 8.561 ( 3.137 0.000 0.816) 3.241 8.625 ( 4.600 0.000 -4.465) 6.411 8.897 ( -3.381 -0.000 2.497) 4.203 9.066 ( -6.351 -0.000 5.358) 8.309 ======================= Grid point 34 (16/26) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( -0.000 11.622 -0.000) 11.622 1.645 ( -0.000 14.908 -0.000) 14.908 1.668 ( 0.000 10.129 0.000) 10.129 1.793 ( 0.000 6.457 0.000) 6.457 1.844 ( 0.000 2.289 0.000) 2.289 1.887 ( 0.000 3.459 -0.000) 3.459 2.042 ( 0.000 0.839 -0.000) 0.839 2.055 ( 0.000 0.106 0.000) 0.106 2.094 ( -0.000 -3.026 0.000) 3.026 2.110 ( 0.000 0.283 0.000) 0.283 2.192 ( 0.000 -7.006 -0.000) 7.006 2.232 ( 0.000 -10.452 0.000) 10.452 2.315 ( 0.000 -0.987 0.000) 0.987 2.401 ( -0.000 -5.682 0.000) 5.682 2.475 ( 0.000 1.357 0.000) 1.357 2.501 ( 0.000 -2.168 -0.000) 2.168 2.617 ( -0.000 -0.537 0.000) 0.537 2.681 ( 0.000 7.242 0.000) 7.242 2.724 ( -0.000 5.814 -0.000) 5.814 2.758 ( 0.000 -6.446 0.000) 6.446 2.852 ( 0.000 1.352 0.000) 1.352 2.895 ( 0.000 0.312 0.000) 0.312 2.944 ( -0.000 7.150 -0.000) 7.150 2.985 ( 0.000 1.226 0.000) 1.226 3.057 ( 0.000 0.886 -0.000) 0.886 3.085 ( 0.000 -4.587 0.000) 4.587 3.185 ( 0.000 -1.884 0.000) 1.884 3.307 ( 0.000 -5.208 -0.000) 5.208 3.341 ( -0.000 3.496 0.000) 3.496 3.365 ( -0.000 5.014 -0.000) 5.014 3.423 ( 0.000 4.077 0.000) 4.077 3.455 ( 0.000 0.326 -0.000) 0.326 3.580 ( 0.000 0.793 0.000) 0.793 3.598 ( 0.000 1.875 0.000) 1.875 3.622 ( -0.000 4.372 -0.000) 4.372 3.737 ( 0.000 6.018 0.000) 6.018 3.838 ( 0.000 2.959 -0.000) 2.959 3.879 ( -0.000 0.570 0.000) 0.570 3.952 ( 0.000 1.842 -0.000) 1.842 3.966 ( 0.000 0.818 0.000) 0.818 4.022 ( 0.000 2.291 0.000) 2.291 4.037 ( -0.000 -2.024 0.000) 2.024 4.102 ( -0.000 -2.845 0.000) 2.845 4.175 ( 0.000 -1.182 0.000) 1.182 4.212 ( 0.000 -1.195 0.000) 1.195 4.227 ( 0.000 -1.547 -0.000) 1.547 4.331 ( 0.000 -4.906 0.000) 4.906 4.423 ( -0.000 -2.949 0.000) 2.949 4.538 ( 0.000 0.378 0.000) 0.378 4.553 ( 0.000 1.046 0.000) 1.046 4.617 ( 0.000 -0.648 0.000) 0.648 4.654 ( 0.000 1.776 0.000) 1.776 4.710 ( 0.000 -2.623 0.000) 2.623 4.742 ( 0.000 -5.084 0.000) 5.084 4.805 ( 0.000 -4.569 0.000) 4.569 4.825 ( 0.000 -8.170 0.000) 8.170 5.028 ( 0.000 -1.831 -0.000) 1.831 5.050 ( 0.000 -1.146 0.000) 1.146 5.115 ( 0.000 -0.860 0.000) 0.860 5.139 ( 0.000 -1.706 0.000) 1.706 5.167 ( 0.000 1.105 0.000) 1.105 5.247 ( 0.000 -1.120 -0.000) 1.120 5.261 ( 0.000 -0.993 0.000) 0.993 5.309 ( 0.000 -1.647 0.000) 1.647 5.343 ( 0.000 -1.088 0.000) 1.088 5.359 ( 0.000 -4.296 0.000) 4.296 5.384 ( -0.000 -1.220 0.000) 1.220 5.503 ( 0.000 -4.679 0.000) 4.679 5.560 ( 0.000 -0.374 -0.000) 0.374 5.612 ( 0.000 -1.763 -0.000) 1.763 5.651 ( 0.000 -2.719 -0.000) 2.719 5.679 ( 0.000 -4.168 0.000) 4.168 5.813 ( 0.000 -1.772 0.000) 1.772 5.847 ( 0.000 -1.065 0.000) 1.065 5.893 ( 0.000 1.130 0.000) 1.130 6.027 ( 0.000 -4.193 0.000) 4.193 6.223 ( 0.000 2.152 0.000) 2.152 6.239 ( 0.000 2.895 0.000) 2.895 6.288 ( 0.000 3.144 -0.000) 3.144 6.345 ( 0.000 -3.567 0.000) 3.567 6.419 ( 0.000 2.763 0.000) 2.763 6.437 ( -0.000 1.488 0.000) 1.488 6.466 ( 0.000 -1.440 0.000) 1.440 6.473 ( 0.000 -0.344 0.000) 0.344 6.620 ( 0.000 3.447 -0.000) 3.447 6.694 ( 0.000 0.535 0.000) 0.535 6.796 ( 0.000 1.606 -0.000) 1.606 6.853 ( 0.000 -1.567 -0.000) 1.567 7.025 ( 0.000 6.338 -0.000) 6.338 7.065 ( 0.000 5.372 0.000) 5.372 7.187 ( 0.000 4.203 0.000) 4.203 7.216 ( 0.000 8.810 0.000) 8.810 7.301 ( 0.000 1.990 0.000) 1.990 7.307 ( 0.000 11.624 -0.000) 11.624 7.403 ( 0.000 2.234 -0.000) 2.234 7.426 ( -0.000 2.352 0.000) 2.352 7.478 ( -0.000 2.509 0.000) 2.509 7.483 ( 0.000 0.007 0.000) 0.007 7.508 ( 0.000 3.567 -0.000) 3.567 7.535 ( 0.000 -0.090 0.000) 0.090 7.658 ( 0.000 3.416 0.000) 3.416 7.717 ( -0.000 1.036 0.000) 1.036 7.727 ( 0.000 -0.287 -0.000) 0.287 7.766 ( 0.000 -3.264 -0.000) 3.264 7.831 ( 0.000 -2.237 -0.000) 2.237 7.865 ( 0.000 -3.197 0.000) 3.197 7.944 ( 0.000 -2.973 -0.000) 2.973 7.945 ( -0.000 -6.903 0.000) 6.903 8.040 ( 0.000 -2.913 -0.000) 2.913 8.051 ( 0.000 0.956 0.000) 0.956 8.123 ( 0.000 -0.999 0.000) 0.999 8.144 ( -0.000 -2.750 0.000) 2.750 8.270 ( 0.000 -2.639 0.000) 2.639 8.319 ( 0.000 -5.085 0.000) 5.085 8.609 ( 0.000 -0.036 0.000) 0.036 8.613 ( 0.000 -0.077 0.000) 0.077 8.660 ( 0.000 0.385 0.000) 0.385 8.702 ( 0.000 -0.837 0.000) 0.837 8.734 ( 0.000 -0.478 -0.000) 0.478 8.745 ( -0.000 -1.466 0.000) 1.466 ======================= Grid point 36 (17/26) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 12.601 11.009 0.000) 16.733 1.434 ( 6.978 16.874 -0.000) 18.260 1.531 ( 8.143 -11.563 0.000) 14.143 1.703 ( 4.343 -6.337 0.000) 7.683 1.745 ( 3.900 -12.919 0.000) 13.495 1.800 ( 3.231 -9.856 0.000) 10.372 2.019 ( 1.224 3.485 -0.000) 3.694 2.039 ( 1.083 4.601 -0.000) 4.726 2.092 ( -1.510 -1.281 -0.000) 1.981 2.169 ( -1.613 -0.147 -0.000) 1.620 2.273 ( 1.397 3.727 -0.000) 3.980 2.287 ( 1.532 3.487 -0.000) 3.809 2.382 ( 1.518 5.931 -0.000) 6.122 2.441 ( -2.430 -1.036 -0.000) 2.642 2.502 ( -2.176 0.190 -0.000) 2.184 2.534 ( -0.098 0.850 -0.000) 0.856 2.567 ( -2.925 6.287 -0.000) 6.934 2.663 ( -1.386 3.478 -0.000) 3.744 2.739 ( -3.788 1.647 -0.000) 4.131 2.770 ( -2.216 2.978 -0.000) 3.712 2.826 ( 0.740 5.034 -0.000) 5.088 2.914 ( 0.365 0.920 -0.000) 0.990 2.917 ( -2.121 -5.173 0.000) 5.591 3.024 ( 1.944 -8.796 0.000) 9.008 3.081 ( -2.230 -4.367 0.000) 4.904 3.092 ( 2.732 -4.607 0.000) 5.356 3.173 ( -2.271 0.436 -0.000) 2.313 3.204 ( 6.259 -4.036 0.000) 7.447 3.261 ( 6.188 -5.243 0.000) 8.110 3.313 ( 1.713 5.751 -0.000) 6.001 3.382 ( -0.454 -5.496 0.000) 5.515 3.405 ( 5.589 -2.422 0.000) 6.091 3.504 ( 0.449 -1.406 0.000) 1.476 3.593 ( 5.801 -1.945 0.000) 6.119 3.621 ( 0.567 -5.534 0.000) 5.563 3.667 ( -3.089 1.345 -0.000) 3.369 3.816 ( -0.148 2.226 -0.000) 2.231 3.856 ( 0.800 2.652 -0.000) 2.770 3.871 ( 2.130 -0.545 0.000) 2.198 3.952 ( 2.434 0.169 0.000) 2.440 3.960 ( 2.903 3.204 -0.000) 4.323 4.082 ( 0.160 3.624 -0.000) 3.627 4.146 ( -1.787 1.117 -0.000) 2.107 4.194 ( -0.234 -1.658 0.000) 1.675 4.254 ( -2.783 1.559 -0.000) 3.190 4.303 ( -3.787 -0.253 -0.000) 3.795 4.390 ( -3.161 3.766 -0.000) 4.917 4.449 ( 0.961 -2.914 0.000) 3.069 4.527 ( 0.585 -0.465 0.000) 0.747 4.549 ( -0.958 0.437 -0.000) 1.053 4.620 ( 1.537 -1.534 0.000) 2.171 4.653 ( -1.940 1.740 -0.000) 2.606 4.761 ( -0.647 0.841 -0.000) 1.061 4.827 ( -4.445 -2.465 -0.000) 5.082 4.899 ( -4.206 0.254 -0.000) 4.214 4.966 ( -5.928 0.474 -0.000) 5.947 5.054 ( -1.419 0.527 -0.000) 1.514 5.090 ( -1.309 -1.104 -0.000) 1.712 5.108 ( 0.356 0.242 0.000) 0.431 5.144 ( -1.797 0.745 -0.000) 1.945 5.171 ( -0.134 0.386 -0.000) 0.409 5.243 ( 1.079 -2.408 0.000) 2.638 5.284 ( 2.700 0.671 0.000) 2.782 5.330 ( 2.185 3.656 -0.000) 4.259 5.386 ( -5.395 1.111 -0.000) 5.508 5.418 ( -5.729 -2.143 -0.000) 6.116 5.491 ( -6.119 -0.373 -0.000) 6.130 5.579 ( -8.183 3.063 -0.000) 8.738 5.630 ( -3.210 0.880 -0.000) 3.329 5.683 ( -3.464 -1.739 -0.000) 3.876 5.726 ( -4.165 -2.695 -0.000) 4.961 5.768 ( -6.087 -0.108 -0.000) 6.088 5.852 ( -1.626 0.262 -0.000) 1.647 5.882 ( -3.782 1.277 -0.000) 3.991 5.912 ( -0.205 0.386 -0.000) 0.437 6.045 ( 2.358 0.321 0.000) 2.380 6.157 ( 0.956 1.183 -0.000) 1.521 6.177 ( -0.852 -0.224 -0.000) 0.881 6.295 ( 2.507 0.346 0.000) 2.531 6.307 ( 4.327 0.576 0.000) 4.365 6.372 ( 4.863 -0.865 0.000) 4.940 6.380 ( 1.285 -0.936 0.000) 1.589 6.461 ( -0.535 0.525 -0.000) 0.750 6.485 ( -2.559 -1.253 -0.000) 2.849 6.597 ( 0.591 -0.267 0.000) 0.649 6.696 ( 2.805 1.813 0.000) 3.340 6.735 ( 3.563 -2.330 0.000) 4.257 6.873 ( 3.240 -1.962 0.000) 3.787 6.908 ( 6.213 2.309 0.000) 6.629 6.974 ( 6.794 2.500 0.000) 7.239 7.045 ( 4.311 -3.225 0.000) 5.384 7.109 ( 4.897 2.701 0.000) 5.593 7.127 ( 4.575 -1.069 0.000) 4.698 7.224 ( 4.673 -1.842 0.000) 5.023 7.313 ( 4.527 -1.816 0.000) 4.877 7.359 ( 1.426 -0.682 0.000) 1.581 7.422 ( 2.297 0.780 0.000) 2.426 7.475 ( -0.518 6.222 -0.000) 6.244 7.505 ( 1.705 -0.156 0.000) 1.712 7.572 ( 1.414 0.184 0.000) 1.426 7.586 ( 1.093 -1.037 0.000) 1.506 7.667 ( 1.135 -5.641 0.000) 5.754 7.714 ( 1.171 8.964 -0.000) 9.041 7.819 ( -1.176 -1.076 -0.000) 1.594 7.855 ( -1.156 -0.438 -0.000) 1.236 7.927 ( -1.433 2.336 -0.000) 2.740 8.010 ( -1.486 1.590 -0.000) 2.177 8.033 ( -4.301 0.730 -0.000) 4.363 8.077 ( -3.225 -0.601 -0.000) 3.280 8.101 ( -1.264 -5.372 0.000) 5.519 8.152 ( -1.279 2.737 -0.000) 3.021 8.189 ( -0.966 -0.027 -0.000) 0.967 8.341 ( -3.797 -0.700 -0.000) 3.861 8.395 ( -4.640 0.036 -0.000) 4.640 8.602 ( -0.648 -1.018 0.000) 1.207 8.624 ( -0.280 -0.086 -0.000) 0.293 8.671 ( 0.477 0.315 0.000) 0.572 8.718 ( -0.602 4.101 -0.000) 4.145 8.725 ( -0.766 -4.036 0.000) 4.108 8.781 ( -1.915 1.951 -0.000) 2.734 ======================= Grid point 39 (18/26) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( 10.688 -11.168 0.000) 15.458 1.513 ( 11.168 -10.688 0.000) 15.458 1.651 ( 9.179 -10.896 0.000) 14.247 1.651 ( 10.896 -9.179 0.000) 14.247 1.854 ( -2.387 -1.442 0.000) 2.788 1.854 ( 1.442 2.387 0.000) 2.788 1.956 ( -3.542 -2.658 0.000) 4.428 1.956 ( 2.658 3.542 0.000) 4.428 2.178 ( -4.169 0.428 -0.000) 4.191 2.178 ( -0.428 4.169 -0.000) 4.191 2.258 ( -8.261 2.874 -0.000) 8.746 2.258 ( -2.874 8.261 -0.000) 8.746 2.402 ( -3.057 -1.044 0.000) 3.231 2.402 ( 1.044 3.057 0.000) 3.231 2.515 ( -2.459 0.203 -0.000) 2.467 2.515 ( -0.203 2.459 -0.000) 2.467 2.650 ( 1.831 -5.985 0.000) 6.259 2.650 ( 5.985 -1.831 0.000) 6.259 2.773 ( 2.334 -3.199 0.000) 3.959 2.773 ( 3.199 -2.334 0.000) 3.959 2.849 ( -2.652 -3.446 0.000) 4.348 2.849 ( 3.446 2.652 0.000) 4.348 2.933 ( -0.974 -0.427 0.000) 1.063 2.933 ( 0.427 0.974 0.000) 1.063 3.057 ( 3.260 -3.463 0.000) 4.756 3.057 ( 3.463 -3.260 0.000) 4.756 3.167 ( -1.462 -2.760 0.000) 3.124 3.167 ( 2.760 1.462 0.000) 3.124 3.318 ( 0.527 -5.505 0.000) 5.530 3.318 ( 5.505 -0.527 0.000) 5.530 3.450 ( 1.620 -1.967 0.000) 2.548 3.450 ( 1.967 -1.620 0.000) 2.548 3.503 ( -3.265 -3.529 0.000) 4.808 3.503 ( 3.529 3.265 0.000) 4.808 3.687 ( -6.095 -5.121 0.000) 7.960 3.687 ( 5.121 6.095 0.000) 7.960 3.808 ( -0.414 -8.711 0.000) 8.721 3.808 ( 8.711 0.414 0.000) 8.721 3.960 ( -0.511 -2.551 0.000) 2.602 3.960 ( 2.551 0.511 0.000) 2.602 4.054 ( -1.549 0.877 0.000) 1.780 4.054 ( -0.877 1.549 0.000) 1.780 4.175 ( -4.850 0.788 0.000) 4.913 4.175 ( -0.788 4.850 0.000) 4.913 4.268 ( -2.878 0.117 0.000) 2.880 4.268 ( -0.117 2.878 0.000) 2.880 4.395 ( -1.796 1.333 0.000) 2.237 4.395 ( -1.333 1.796 0.000) 2.237 4.548 ( -0.257 -0.977 0.000) 1.010 4.548 ( 0.977 0.257 0.000) 1.010 4.638 ( -0.864 0.706 0.000) 1.116 4.638 ( -0.706 0.864 0.000) 1.116 4.755 ( -2.599 2.218 0.000) 3.417 4.755 ( -2.218 2.599 0.000) 3.417 4.853 ( -6.111 3.769 -0.000) 7.180 4.853 ( -3.769 6.111 -0.000) 7.180 5.058 ( -1.422 0.966 0.000) 1.719 5.058 ( -0.966 1.422 0.000) 1.719 5.149 ( -2.787 0.275 0.000) 2.801 5.149 ( -0.275 2.787 0.000) 2.801 5.207 ( -3.249 -0.438 -0.000) 3.278 5.207 ( 0.438 3.249 -0.000) 3.278 5.300 ( -3.251 -1.567 0.000) 3.609 5.300 ( 1.567 3.251 0.000) 3.609 5.384 ( -1.983 1.403 0.000) 2.429 5.384 ( -1.403 1.983 0.000) 2.429 5.473 ( -6.341 2.440 0.000) 6.794 5.473 ( -2.440 6.341 0.000) 6.794 5.622 ( -5.285 2.560 -0.000) 5.872 5.622 ( -2.560 5.285 -0.000) 5.872 5.645 ( 0.604 -1.174 0.000) 1.320 5.645 ( 1.174 -0.604 0.000) 1.320 5.830 ( -2.431 2.381 -0.000) 3.403 5.830 ( -2.381 2.431 -0.000) 3.403 6.010 ( -1.056 -1.370 0.000) 1.729 6.010 ( 1.370 1.056 0.000) 1.729 6.218 ( -1.706 0.164 0.000) 1.714 6.218 ( -0.164 1.706 0.000) 1.714 6.285 ( -0.746 -1.873 0.000) 2.016 6.285 ( 1.873 0.746 0.000) 2.016 6.398 ( 1.749 -2.117 0.000) 2.746 6.398 ( 2.117 -1.749 0.000) 2.746 6.466 ( -1.109 -0.939 0.000) 1.453 6.466 ( 0.939 1.109 0.000) 1.453 6.673 ( 1.558 -4.646 0.000) 4.901 6.673 ( 4.646 -1.558 0.000) 4.901 6.822 ( -2.270 -3.911 0.000) 4.522 6.822 ( 3.911 2.270 0.000) 4.522 7.015 ( 4.676 -5.568 0.000) 7.271 7.015 ( 5.568 -4.676 0.000) 7.271 7.151 ( 3.276 -6.900 0.000) 7.639 7.151 ( 6.900 -3.276 0.000) 7.639 7.246 ( 1.262 -4.542 0.000) 4.714 7.246 ( 4.542 -1.262 0.000) 4.714 7.318 ( 1.581 -9.822 0.000) 9.949 7.318 ( 9.822 -1.581 0.000) 9.949 7.456 ( 1.417 -2.996 0.000) 3.314 7.456 ( 2.996 -1.417 0.000) 3.314 7.540 ( 1.423 -4.267 0.000) 4.498 7.540 ( 4.267 -1.423 0.000) 4.498 7.692 ( -4.044 -1.852 0.000) 4.448 7.692 ( 1.852 4.044 0.000) 4.448 7.772 ( -4.664 -0.366 0.000) 4.678 7.772 ( 0.366 4.664 0.000) 4.678 7.918 ( -4.332 -1.706 -0.000) 4.656 7.918 ( 1.706 4.332 -0.000) 4.656 7.967 ( -4.830 4.294 0.000) 6.463 7.967 ( -4.294 4.830 0.000) 6.463 8.055 ( -2.272 0.213 -0.000) 2.282 8.055 ( -0.213 2.272 -0.000) 2.282 8.164 ( -3.140 2.147 0.000) 3.804 8.164 ( -2.147 3.140 0.000) 3.804 8.312 ( -3.941 2.024 0.000) 4.430 8.312 ( -2.024 3.941 0.000) 4.430 8.591 ( 0.511 -1.545 0.000) 1.628 8.591 ( 1.545 -0.511 0.000) 1.628 8.673 ( 1.394 -1.502 0.000) 2.050 8.673 ( 1.502 -1.394 0.000) 2.050 8.780 ( -3.990 3.320 0.000) 5.190 8.780 ( -3.320 3.990 0.000) 5.190 ======================= Grid point 44 (19/26) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( -12.701 -0.000 -0.000) 12.701 1.364 ( -18.692 -0.000 -0.000) 18.692 1.451 ( 12.390 0.000 0.000) 12.390 1.644 ( 6.578 0.000 0.000) 6.578 1.710 ( 16.173 0.000 0.000) 16.173 1.772 ( 9.980 0.000 0.000) 9.980 2.001 ( -8.751 -0.000 -0.000) 8.751 2.020 ( -2.046 -0.000 -0.000) 2.046 2.135 ( -1.610 -0.000 -0.000) 1.610 2.178 ( -2.362 -0.000 -0.000) 2.362 2.246 ( 3.286 0.000 0.000) 3.286 2.290 ( -7.094 -0.000 -0.000) 7.094 2.305 ( -5.898 -0.000 -0.000) 5.898 2.469 ( -0.195 -0.000 -0.000) 0.195 2.524 ( 1.530 0.000 0.000) 1.530 2.540 ( -0.049 -0.000 -0.000) 0.049 2.587 ( -10.148 -0.000 -0.000) 10.148 2.706 ( -9.063 -0.000 -0.000) 9.063 2.759 ( 6.905 0.000 0.000) 6.905 2.826 ( -5.443 -0.000 -0.000) 5.443 2.841 ( 1.123 0.000 0.000) 1.123 2.910 ( 0.425 0.000 0.000) 0.425 2.973 ( 9.523 0.000 0.000) 9.523 3.007 ( 3.238 0.000 0.000) 3.238 3.028 ( 4.998 0.000 0.000) 4.998 3.088 ( 4.802 0.000 0.000) 4.802 3.135 ( -3.173 -0.000 -0.000) 3.173 3.184 ( 1.975 0.000 0.000) 1.975 3.246 ( 4.957 0.000 0.000) 4.957 3.249 ( 4.290 0.000 0.000) 4.290 3.328 ( 1.264 0.000 0.000) 1.264 3.440 ( 1.054 0.000 0.000) 1.054 3.442 ( -1.447 -0.000 -0.000) 1.447 3.542 ( 5.513 0.000 0.000) 5.513 3.617 ( 4.212 0.000 0.000) 4.212 3.721 ( -6.048 -0.000 -0.000) 6.048 3.804 ( 0.544 0.000 0.000) 0.544 3.855 ( 3.720 0.000 0.000) 3.720 3.885 ( -9.454 -0.000 -0.000) 9.454 3.897 ( 5.518 0.000 0.000) 5.518 3.923 ( -4.255 -0.000 -0.000) 4.255 4.087 ( -4.807 -0.000 -0.000) 4.807 4.155 ( -1.085 -0.000 -0.000) 1.085 4.195 ( 1.836 0.000 0.000) 1.836 4.272 ( -0.303 -0.000 -0.000) 0.303 4.362 ( -1.754 -0.000 -0.000) 1.754 4.421 ( -3.072 -0.000 -0.000) 3.072 4.429 ( 4.383 0.000 0.000) 4.383 4.522 ( -0.336 -0.000 -0.000) 0.336 4.576 ( -1.367 -0.000 -0.000) 1.367 4.590 ( 3.527 0.000 0.000) 3.527 4.675 ( -1.725 -0.000 -0.000) 1.725 4.761 ( -1.762 -0.000 -0.000) 1.762 4.893 ( 2.836 0.000 0.000) 2.836 4.918 ( -0.012 -0.000 -0.000) 0.012 5.042 ( -1.562 -0.000 -0.000) 1.562 5.053 ( -1.243 -0.000 -0.000) 1.243 5.107 ( 2.564 0.000 0.000) 2.564 5.122 ( 0.961 0.000 0.000) 0.961 5.168 ( -0.805 -0.000 -0.000) 0.805 5.189 ( -2.129 -0.000 -0.000) 2.129 5.214 ( 0.688 0.000 0.000) 0.688 5.226 ( 2.009 0.000 0.000) 2.009 5.308 ( -3.705 -0.000 -0.000) 3.705 5.437 ( -0.548 -0.000 -0.000) 0.548 5.482 ( 3.331 0.000 0.000) 3.331 5.600 ( -0.879 -0.000 -0.000) 0.879 5.658 ( -0.005 -0.000 -0.000) 0.005 5.700 ( 5.766 0.000 0.000) 5.766 5.703 ( -6.342 -0.000 -0.000) 6.342 5.782 ( -0.079 -0.000 -0.000) 0.079 5.797 ( -3.268 -0.000 -0.000) 3.268 5.855 ( 0.072 0.000 0.000) 0.072 5.904 ( -0.523 -0.000 -0.000) 0.523 5.984 ( 2.034 0.000 0.000) 2.034 6.086 ( -1.671 -0.000 -0.000) 1.671 6.152 ( -0.081 -0.000 -0.000) 0.081 6.179 ( 1.503 0.000 0.000) 1.503 6.189 ( 1.193 0.000 0.000) 1.193 6.268 ( -1.572 -0.000 -0.000) 1.572 6.301 ( -1.463 -0.000 -0.000) 1.463 6.343 ( 1.179 0.000 0.000) 1.179 6.448 ( 0.065 0.000 0.000) 0.065 6.523 ( -0.560 -0.000 -0.000) 0.560 6.620 ( 5.462 0.000 0.000) 5.462 6.650 ( -3.394 -0.000 -0.000) 3.394 6.728 ( 1.489 0.000 0.000) 1.489 6.813 ( 3.118 0.000 0.000) 3.118 6.837 ( -4.679 -0.000 -0.000) 4.679 6.879 ( -0.280 -0.000 -0.000) 0.280 7.039 ( 5.355 0.000 0.000) 5.355 7.052 ( 1.186 0.000 0.000) 1.186 7.071 ( -6.106 -0.000 -0.000) 6.106 7.165 ( 1.224 0.000 0.000) 1.224 7.264 ( 1.767 0.000 0.000) 1.767 7.354 ( 0.545 0.000 0.000) 0.545 7.397 ( -1.841 -0.000 -0.000) 1.841 7.482 ( -0.877 -0.000 -0.000) 0.877 7.496 ( -9.075 -0.000 -0.000) 9.075 7.526 ( 0.419 0.000 0.000) 0.419 7.598 ( 5.410 0.000 0.000) 5.410 7.656 ( 8.781 0.000 0.000) 8.781 7.700 ( -11.513 -0.000 -0.000) 11.513 7.836 ( -1.734 -0.000 -0.000) 1.734 7.849 ( 1.675 0.000 0.000) 1.675 7.944 ( -0.835 -0.000 -0.000) 0.835 8.023 ( -3.940 -0.000 -0.000) 3.940 8.093 ( 2.194 0.000 0.000) 2.194 8.109 ( 4.650 0.000 0.000) 4.650 8.113 ( 0.441 0.000 0.000) 0.441 8.154 ( -5.621 -0.000 -0.000) 5.621 8.195 ( 2.693 0.000 0.000) 2.693 8.386 ( -0.858 -0.000 -0.000) 0.858 8.444 ( 0.486 0.000 0.000) 0.486 8.613 ( 0.817 0.000 0.000) 0.817 8.628 ( 0.317 0.000 0.000) 0.317 8.662 ( 1.415 0.000 0.000) 1.415 8.722 ( -1.888 -0.000 -0.000) 1.888 8.738 ( 1.340 0.000 0.000) 1.340 8.802 ( -2.947 -0.000 -0.000) 2.947 ======================= Grid point 45 (20/26) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 0.000 -0.000 26.178) 26.178 0.522 ( 0.000 -0.000 26.178) 26.178 0.968 ( 0.000 -0.000 49.070) 49.070 1.444 ( -0.000 0.000 -21.151) 21.151 1.444 ( -0.000 0.000 -21.151) 21.151 1.986 ( -0.000 0.000 -0.183) 0.183 2.034 ( 0.000 -0.000 4.180) 4.180 2.034 ( 0.000 -0.000 4.180) 4.180 2.081 ( -0.000 0.000 -4.008) 4.008 2.286 ( 0.000 -0.000 4.272) 4.272 2.332 ( 0.000 -0.000 7.406) 7.406 2.332 ( 0.000 -0.000 7.406) 7.406 2.460 ( -0.000 0.000 -1.330) 1.330 2.486 ( -0.000 0.000 -9.414) 9.414 2.551 ( -0.000 0.000 -0.942) 0.942 2.551 ( -0.000 0.000 -0.942) 0.942 2.589 ( -0.000 0.000 -8.971) 8.971 2.617 ( -0.000 0.000 -2.194) 2.194 2.682 ( -0.000 0.000 -4.540) 4.540 2.710 ( -0.000 0.000 -0.833) 0.833 2.710 ( -0.000 0.000 -0.833) 0.833 2.757 ( -0.000 0.000 -3.316) 3.316 2.757 ( -0.000 0.000 -3.316) 3.316 2.876 ( 0.000 -0.000 8.066) 8.066 2.893 ( -0.000 0.000 -20.080) 20.080 3.078 ( -0.000 0.000 -0.435) 0.435 3.114 ( 0.000 -0.000 2.119) 2.119 3.114 ( 0.000 -0.000 2.119) 2.119 3.277 ( -0.000 0.000 -1.339) 1.339 3.319 ( 0.000 -0.000 8.605) 8.605 3.319 ( 0.000 -0.000 8.605) 8.605 3.389 ( -0.000 0.000 -10.687) 10.687 3.484 ( -0.000 0.000 -7.386) 7.386 3.484 ( -0.000 0.000 -7.386) 7.386 3.715 ( 0.000 -0.000 3.248) 3.248 3.793 ( -0.000 0.000 -7.999) 7.999 3.815 ( 0.000 -0.000 1.425) 1.425 3.815 ( 0.000 -0.000 1.425) 1.425 3.922 ( 0.000 -0.000 4.650) 4.650 4.056 ( 0.000 -0.000 5.806) 5.806 4.058 ( -0.000 0.000 -5.928) 5.928 4.058 ( -0.000 0.000 -5.928) 5.928 4.147 ( -0.000 0.000 -0.639) 0.639 4.209 ( -0.000 0.000 -2.240) 2.240 4.325 ( 0.000 -0.000 9.777) 9.777 4.332 ( 0.000 -0.000 4.524) 4.524 4.332 ( 0.000 -0.000 4.524) 4.524 4.519 ( -0.000 0.000 -1.741) 1.741 4.519 ( -0.000 0.000 -1.741) 1.741 4.607 ( -0.000 0.000 -2.570) 2.570 4.697 ( 0.000 -0.000 1.185) 1.185 4.697 ( 0.000 -0.000 1.185) 1.185 4.883 ( -0.000 0.000 -0.043) 0.043 4.962 ( -0.000 0.000 -2.740) 2.740 5.024 ( 0.000 -0.000 0.690) 0.690 5.024 ( 0.000 -0.000 0.690) 0.690 5.060 ( 0.000 -0.000 1.510) 1.510 5.065 ( 0.000 -0.000 1.702) 1.702 5.155 ( -0.000 0.000 -1.850) 1.850 5.155 ( -0.000 0.000 -1.850) 1.850 5.305 ( 0.000 -0.000 2.020) 2.020 5.305 ( 0.000 -0.000 2.020) 2.020 5.373 ( 0.000 -0.000 1.534) 1.534 5.452 ( 0.000 -0.000 0.655) 0.655 5.452 ( 0.000 -0.000 0.655) 0.655 5.520 ( -0.000 0.000 -4.106) 4.106 5.638 ( 0.000 -0.000 3.348) 3.348 5.638 ( 0.000 -0.000 3.348) 3.348 5.872 ( -0.000 0.000 -0.571) 0.571 5.872 ( -0.000 0.000 -0.571) 0.571 5.900 ( 0.000 -0.000 0.479) 0.479 5.909 ( -0.000 0.000 -0.237) 0.237 5.909 ( -0.000 0.000 -0.237) 0.237 5.914 ( -0.000 0.000 -0.771) 0.771 6.025 ( 0.000 -0.000 4.464) 4.464 6.153 ( 0.000 -0.000 2.168) 2.168 6.153 ( 0.000 -0.000 2.168) 2.168 6.220 ( -0.000 0.000 -0.740) 0.740 6.329 ( 0.000 -0.000 0.158) 0.158 6.360 ( -0.000 0.000 -5.885) 5.885 6.360 ( -0.000 0.000 -5.885) 5.885 6.365 ( 0.000 -0.000 0.343) 0.343 6.367 ( -0.000 0.000 -3.649) 3.649 6.407 ( -0.000 0.000 -3.629) 3.629 6.459 ( -0.000 0.000 -0.474) 0.474 6.459 ( -0.000 0.000 -0.474) 0.474 6.516 ( 0.000 -0.000 3.817) 3.817 6.571 ( 0.000 -0.000 1.206) 1.206 6.737 ( -0.000 0.000 -3.133) 3.133 6.748 ( -0.000 0.000 -1.625) 1.625 6.865 ( 0.000 -0.000 3.927) 3.927 6.865 ( 0.000 -0.000 3.927) 3.927 6.933 ( 0.000 -0.000 1.300) 1.300 6.933 ( 0.000 -0.000 1.300) 1.300 7.169 ( 0.000 -0.000 2.869) 2.869 7.210 ( -0.000 0.000 -0.475) 0.475 7.250 ( 0.000 -0.000 2.955) 2.955 7.367 ( -0.000 0.000 -4.796) 4.796 7.367 ( -0.000 0.000 -4.796) 4.796 7.419 ( -0.000 0.000 -4.022) 4.022 7.520 ( 0.000 -0.000 3.871) 3.871 7.564 ( 0.000 -0.000 1.096) 1.096 7.774 ( 0.000 -0.000 2.985) 2.985 7.859 ( 0.000 -0.000 1.854) 1.854 7.908 ( -0.000 0.000 -0.837) 0.837 8.001 ( -0.000 0.000 -2.666) 2.666 8.201 ( 0.000 -0.000 2.205) 2.205 8.201 ( 0.000 -0.000 2.205) 2.205 8.230 ( 0.000 -0.000 6.953) 6.953 8.247 ( 0.000 -0.000 3.545) 3.545 8.349 ( -0.000 0.000 -1.486) 1.486 8.349 ( -0.000 0.000 -1.486) 1.486 8.405 ( -0.000 0.000 -3.263) 3.263 8.449 ( 0.000 -0.000 0.314) 0.314 8.460 ( 0.000 -0.000 2.095) 2.095 8.516 ( 0.000 -0.000 1.925) 1.925 8.516 ( 0.000 -0.000 1.925) 1.925 8.535 ( 0.000 -0.000 0.320) 0.320 8.936 ( 0.000 -0.000 3.730) 3.730 9.133 ( 0.000 -0.000 6.633) 6.633 ======================= Grid point 51 (21/26) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( -2.852 -2.852 -0.000) 4.033 1.808 ( 2.852 2.852 -0.000) 4.033 1.840 ( -2.889 -2.889 0.000) 4.086 1.840 ( 2.889 2.889 0.000) 4.086 1.898 ( -1.743 -1.743 -0.000) 2.465 1.898 ( 1.743 1.743 0.000) 2.465 2.030 ( -0.062 -0.062 -0.000) 0.088 2.030 ( 0.062 0.062 -0.000) 0.088 2.054 ( -1.605 -1.605 0.000) 2.270 2.054 ( 1.605 1.605 0.000) 2.270 2.111 ( -0.212 -0.212 0.000) 0.300 2.111 ( 0.212 0.212 0.000) 0.300 2.309 ( -1.281 -1.281 0.000) 1.811 2.309 ( 1.281 1.281 0.000) 1.811 2.509 ( -0.120 -0.120 0.000) 0.169 2.509 ( 0.120 0.120 0.000) 0.169 2.630 ( -3.093 -3.093 0.000) 4.375 2.630 ( 3.093 3.093 -0.000) 4.375 2.796 ( -1.614 -1.614 0.000) 2.282 2.796 ( 1.614 1.614 0.000) 2.282 2.879 ( -1.466 -1.466 0.000) 2.074 2.879 ( 1.466 1.466 0.000) 2.074 3.008 ( -1.264 -1.264 -0.000) 1.788 3.008 ( 1.264 1.264 -0.000) 1.788 3.089 ( -0.275 -0.275 -0.000) 0.390 3.089 ( 0.275 0.275 -0.000) 0.390 3.154 ( -4.496 -4.496 0.000) 6.358 3.154 ( 4.496 4.496 0.000) 6.358 3.422 ( -1.595 -1.595 0.000) 2.255 3.422 ( 1.595 1.595 0.000) 2.255 3.444 ( -0.566 -0.566 -0.000) 0.801 3.444 ( 0.566 0.566 -0.000) 0.801 3.613 ( -1.034 -1.034 0.000) 1.462 3.613 ( 1.034 1.034 0.000) 1.462 3.721 ( -3.447 -3.447 -0.000) 4.875 3.721 ( 3.447 3.447 -0.000) 4.875 3.920 ( -1.580 -1.580 0.000) 2.234 3.920 ( 1.580 1.580 0.000) 2.234 3.925 ( -0.595 -0.595 -0.000) 0.841 3.925 ( 0.595 0.595 -0.000) 0.841 4.049 ( -1.177 -1.177 0.000) 1.665 4.049 ( 1.177 1.177 0.000) 1.665 4.105 ( -1.888 -1.888 0.000) 2.670 4.105 ( 1.888 1.888 0.000) 2.670 4.224 ( -1.490 -1.490 -0.000) 2.108 4.224 ( 1.490 1.490 -0.000) 2.108 4.322 ( -4.131 -4.131 0.000) 5.842 4.322 ( 4.131 4.131 0.000) 5.842 4.552 ( -0.567 -0.567 0.000) 0.802 4.552 ( 0.567 0.567 0.000) 0.802 4.641 ( -1.592 -1.592 0.000) 2.251 4.641 ( 1.592 1.592 0.000) 2.251 4.699 ( -0.315 -0.315 0.000) 0.445 4.699 ( 0.315 0.315 0.000) 0.445 4.734 ( -1.035 -1.035 0.000) 1.464 4.734 ( 1.035 1.035 -0.000) 1.464 5.021 ( -0.834 -0.834 0.000) 1.180 5.021 ( 0.834 0.834 0.000) 1.180 5.101 ( -0.051 -0.051 0.000) 0.072 5.101 ( 0.051 0.051 0.000) 0.072 5.214 ( -2.114 -2.114 0.000) 2.990 5.214 ( 2.114 2.114 0.000) 2.990 5.268 ( -0.804 -0.804 0.000) 1.138 5.268 ( 0.804 0.804 0.000) 1.138 5.329 ( -0.221 -0.221 0.000) 0.313 5.329 ( 0.221 0.221 0.000) 0.313 5.417 ( -2.674 -2.674 0.000) 3.782 5.417 ( 2.674 2.674 0.000) 3.782 5.584 ( -1.297 -1.297 -0.000) 1.835 5.584 ( 1.297 1.297 -0.000) 1.835 5.628 ( -0.311 -0.311 0.000) 0.440 5.628 ( 0.311 0.311 0.000) 0.440 5.812 ( -0.978 -0.978 0.000) 1.384 5.812 ( 0.978 0.978 0.000) 1.384 5.947 ( -2.512 -2.512 0.000) 3.553 5.947 ( 2.512 2.512 0.000) 3.553 6.259 ( -0.802 -0.802 0.000) 1.135 6.259 ( 0.802 0.802 0.000) 1.135 6.313 ( -0.003 -0.003 0.000) 0.005 6.313 ( 0.003 0.003 0.000) 0.005 6.449 ( -0.208 -0.208 0.000) 0.294 6.449 ( 0.208 0.208 0.000) 0.294 6.457 ( -0.345 -0.345 -0.000) 0.488 6.457 ( 0.345 0.345 -0.000) 0.488 6.683 ( -1.446 -1.446 -0.000) 2.045 6.683 ( 1.446 1.446 -0.000) 2.045 6.819 ( -0.898 -0.898 -0.000) 1.270 6.819 ( 0.898 0.898 -0.000) 1.270 7.102 ( -0.894 -0.894 -0.000) 1.264 7.102 ( 0.894 0.894 -0.000) 1.264 7.272 ( -1.714 -1.714 0.000) 2.424 7.272 ( 1.714 1.714 0.000) 2.424 7.403 ( -3.715 -3.715 0.000) 5.254 7.403 ( 3.715 3.715 0.000) 5.254 7.429 ( -0.150 -0.150 -0.000) 0.213 7.429 ( 0.150 0.150 -0.000) 0.213 7.478 ( -1.826 -1.826 0.000) 2.582 7.478 ( 1.826 1.826 0.000) 2.582 7.561 ( -0.837 -0.837 -0.000) 1.183 7.561 ( 0.837 0.837 -0.000) 1.183 7.709 ( -1.843 -1.843 -0.000) 2.607 7.709 ( 1.843 1.843 -0.000) 2.607 7.712 ( -0.266 -0.266 0.000) 0.376 7.712 ( 0.266 0.266 0.000) 0.376 7.844 ( -0.046 -0.046 -0.000) 0.065 7.844 ( 0.046 0.046 -0.000) 0.065 7.851 ( -1.129 -1.129 0.000) 1.597 7.851 ( 1.129 1.129 0.000) 1.597 8.054 ( -1.415 -1.415 0.000) 2.001 8.054 ( 1.415 1.415 0.000) 2.001 8.109 ( -0.233 -0.233 0.000) 0.330 8.109 ( 0.233 0.233 0.000) 0.330 8.249 ( -0.815 -0.815 0.000) 1.153 8.249 ( 0.815 0.815 0.000) 1.153 8.610 ( -0.134 -0.134 0.000) 0.190 8.610 ( 0.134 0.134 0.000) 0.190 8.680 ( -0.947 -0.947 0.000) 1.340 8.680 ( 0.947 0.947 0.000) 1.340 8.731 ( -0.079 -0.079 0.000) 0.112 8.731 ( 0.079 0.079 0.000) 0.112 ======================= Grid point 55 (22/26) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 9.280 -11.284 0.000) 14.609 1.342 ( 7.867 -8.407 0.000) 11.513 1.442 ( 7.379 -11.974 0.000) 14.065 1.493 ( 7.611 -12.923 0.000) 14.998 1.746 ( 4.786 7.143 -0.000) 8.598 1.823 ( 3.195 12.191 -0.000) 12.602 1.998 ( -5.481 -5.567 0.000) 7.813 2.067 ( -3.274 0.714 -0.000) 3.351 2.171 ( -0.644 4.649 -0.000) 4.694 2.210 ( 0.598 7.081 -0.000) 7.106 2.287 ( 4.179 0.177 0.000) 4.183 2.369 ( -3.850 0.206 -0.000) 3.856 2.419 ( -0.211 0.243 -0.000) 0.322 2.447 ( 6.724 -2.065 0.000) 7.034 2.474 ( -4.777 -4.887 0.000) 6.834 2.516 ( 0.657 -3.829 0.000) 3.885 2.569 ( 0.727 1.314 -0.000) 1.502 2.632 ( 2.902 -6.376 0.000) 7.006 2.670 ( 0.533 -6.327 0.000) 6.349 2.754 ( -0.350 -7.279 0.000) 7.287 2.799 ( -1.285 -1.511 0.000) 1.984 2.876 ( 0.189 -4.199 0.000) 4.203 2.920 ( 0.868 2.420 -0.000) 2.571 2.994 ( 1.324 -4.239 0.000) 4.441 3.014 ( -2.607 5.526 -0.000) 6.110 3.052 ( -2.953 2.907 -0.000) 4.144 3.103 ( 5.428 -5.466 0.000) 7.703 3.176 ( -0.001 -4.241 0.000) 4.241 3.262 ( 4.721 -4.774 0.000) 6.714 3.266 ( -0.216 -0.427 0.000) 0.478 3.356 ( 5.411 4.729 0.000) 7.187 3.423 ( 2.370 0.789 0.000) 2.498 3.476 ( -1.104 0.543 -0.000) 1.230 3.543 ( 1.385 -0.840 0.000) 1.620 3.643 ( 5.147 2.044 0.000) 5.538 3.678 ( -3.099 2.549 -0.000) 4.013 3.777 ( -1.710 -5.058 0.000) 5.339 3.815 ( 0.150 -2.480 0.000) 2.485 3.908 ( 2.205 2.191 0.000) 3.108 3.954 ( 0.188 -0.595 0.000) 0.624 4.047 ( 1.280 3.002 -0.000) 3.264 4.090 ( -1.835 -0.834 -0.000) 2.016 4.168 ( 1.411 0.958 0.000) 1.706 4.247 ( -0.064 5.425 -0.000) 5.425 4.274 ( -4.060 -2.373 -0.000) 4.703 4.321 ( -1.930 3.746 -0.000) 4.214 4.411 ( 0.518 -0.308 0.000) 0.602 4.433 ( -1.832 1.166 -0.000) 2.172 4.528 ( 0.634 0.539 0.000) 0.832 4.547 ( 0.255 -0.822 0.000) 0.860 4.638 ( 0.312 2.701 -0.000) 2.719 4.681 ( -2.485 0.998 -0.000) 2.678 4.805 ( -3.181 1.498 -0.000) 3.516 4.815 ( -2.625 2.285 -0.000) 3.480 4.921 ( -2.458 2.516 -0.000) 3.517 4.987 ( -6.230 1.277 -0.000) 6.359 5.079 ( -1.014 1.232 -0.000) 1.595 5.082 ( -1.255 0.331 -0.000) 1.297 5.120 ( 2.166 0.773 0.000) 2.300 5.173 ( 0.091 -1.374 0.000) 1.377 5.221 ( -1.697 5.678 -0.000) 5.926 5.236 ( 1.108 3.879 -0.000) 4.034 5.319 ( 1.428 3.249 -0.000) 3.549 5.367 ( -4.118 0.870 -0.000) 4.209 5.391 ( -1.919 0.030 -0.000) 1.919 5.465 ( -5.078 2.762 -0.000) 5.781 5.514 ( -2.442 3.444 -0.000) 4.222 5.613 ( -2.459 -2.347 -0.000) 3.399 5.635 ( -5.235 3.225 -0.000) 6.148 5.677 ( -3.771 2.386 -0.000) 4.463 5.717 ( -7.375 1.999 -0.000) 7.641 5.789 ( -9.901 2.212 -0.000) 10.145 5.865 ( -0.658 0.944 -0.000) 1.150 5.890 ( -2.956 0.251 -0.000) 2.967 5.969 ( 0.842 4.288 -0.000) 4.370 6.040 ( -0.285 -0.470 0.000) 0.550 6.178 ( 1.791 1.496 0.000) 2.333 6.207 ( 2.590 2.378 0.000) 3.516 6.287 ( 2.196 -1.460 0.000) 2.637 6.302 ( -1.189 -1.494 0.000) 1.910 6.328 ( 3.510 -1.422 0.000) 3.787 6.380 ( 2.232 -0.980 0.000) 2.438 6.450 ( -1.067 -1.828 0.000) 2.117 6.467 ( 1.218 -0.719 0.000) 1.414 6.573 ( 3.873 -1.043 0.000) 4.011 6.657 ( 0.819 -4.481 0.000) 4.555 6.744 ( 3.715 1.366 0.000) 3.958 6.809 ( 5.345 -3.609 0.000) 6.449 6.910 ( 1.604 -7.939 0.000) 8.100 6.928 ( 3.575 -3.587 0.000) 5.064 6.976 ( 7.756 -1.955 0.000) 7.999 7.063 ( 9.626 -1.401 0.000) 9.727 7.129 ( 1.904 -5.086 0.000) 5.431 7.194 ( 3.872 0.195 0.000) 3.877 7.255 ( 0.693 -2.804 0.000) 2.889 7.285 ( 0.725 -9.983 0.000) 10.009 7.364 ( 3.569 -3.780 0.000) 5.199 7.423 ( 2.195 -1.874 0.000) 2.886 7.487 ( 1.757 -5.398 0.000) 5.676 7.507 ( 1.796 -5.786 0.000) 6.058 7.638 ( 2.405 4.116 -0.000) 4.767 7.704 ( 1.848 6.654 -0.000) 6.906 7.771 ( -0.910 -1.666 0.000) 1.899 7.869 ( 2.017 2.183 -0.000) 2.972 7.897 ( -5.151 -1.409 -0.000) 5.340 7.947 ( 0.101 -1.978 0.000) 1.981 8.031 ( -2.075 6.114 -0.000) 6.456 8.065 ( -3.469 4.709 -0.000) 5.849 8.082 ( -1.530 2.385 -0.000) 2.834 8.110 ( -4.239 5.763 -0.000) 7.154 8.206 ( -1.147 1.942 -0.000) 2.256 8.245 ( -3.174 3.313 -0.000) 4.588 8.327 ( -0.972 1.760 -0.000) 2.010 8.418 ( -5.493 0.663 -0.000) 5.533 8.558 ( 1.345 -2.388 0.000) 2.741 8.598 ( -0.790 -2.604 0.000) 2.721 8.642 ( 1.415 -2.037 0.000) 2.480 8.652 ( 0.956 -3.071 0.000) 3.216 8.834 ( -2.489 6.838 -0.000) 7.277 8.865 ( -3.867 5.375 -0.000) 6.622 ======================= Grid point 61 (23/26) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 12.093 0.000 0.000) 12.093 1.246 ( 5.493 0.000 0.000) 5.493 1.382 ( 16.607 0.000 0.000) 16.607 1.407 ( 11.623 0.000 0.000) 11.623 1.697 ( -7.711 -0.000 -0.000) 7.711 1.789 ( -12.978 -0.000 -0.000) 12.978 2.093 ( -4.710 -0.000 -0.000) 4.710 2.114 ( 4.281 0.000 0.000) 4.281 2.150 ( -0.698 -0.000 -0.000) 0.698 2.196 ( -2.831 -0.000 -0.000) 2.831 2.214 ( -5.223 -0.000 -0.000) 5.223 2.359 ( 4.596 0.000 0.000) 4.596 2.380 ( 1.654 0.000 0.000) 1.654 2.442 ( 8.095 0.000 0.000) 8.095 2.489 ( -1.945 -0.000 -0.000) 1.945 2.540 ( 3.977 0.000 0.000) 3.977 2.561 ( 6.748 0.000 0.000) 6.748 2.576 ( -0.288 -0.000 -0.000) 0.288 2.719 ( 10.878 0.000 0.000) 10.878 2.769 ( 0.807 0.000 0.000) 0.807 2.849 ( 2.235 0.000 0.000) 2.235 2.857 ( -3.492 -0.000 -0.000) 3.492 2.931 ( 5.059 0.000 0.000) 5.059 2.982 ( 3.356 0.000 0.000) 3.356 2.990 ( 7.061 0.000 0.000) 7.061 3.046 ( -2.652 -0.000 -0.000) 2.652 3.119 ( 0.313 0.000 0.000) 0.313 3.176 ( 0.524 0.000 0.000) 0.524 3.179 ( 2.573 0.000 0.000) 2.573 3.280 ( -11.211 -0.000 -0.000) 11.211 3.282 ( 3.617 0.000 0.000) 3.617 3.418 ( 3.646 0.000 0.000) 3.646 3.474 ( -2.353 -0.000 -0.000) 2.353 3.513 ( -2.622 -0.000 -0.000) 2.622 3.602 ( -2.481 -0.000 -0.000) 2.481 3.751 ( 2.469 0.000 0.000) 2.469 3.760 ( 4.893 0.000 0.000) 4.893 3.813 ( 0.258 0.000 0.000) 0.258 3.879 ( -3.918 -0.000 -0.000) 3.918 3.966 ( -0.795 -0.000 -0.000) 0.795 4.019 ( -3.807 -0.000 -0.000) 3.807 4.122 ( -0.931 -0.000 -0.000) 0.931 4.140 ( 2.496 0.000 0.000) 2.496 4.249 ( -5.424 -0.000 -0.000) 5.424 4.314 ( 1.305 0.000 0.000) 1.305 4.356 ( -1.434 -0.000 -0.000) 1.434 4.391 ( -1.317 -0.000 -0.000) 1.317 4.451 ( -0.813 -0.000 -0.000) 0.813 4.522 ( 0.010 0.000 0.000) 0.010 4.545 ( 1.232 0.000 0.000) 1.232 4.633 ( -3.731 -0.000 -0.000) 3.731 4.708 ( -1.383 -0.000 -0.000) 1.383 4.837 ( -4.663 -0.000 -0.000) 4.663 4.855 ( 0.801 0.000 0.000) 0.801 4.934 ( -1.569 -0.000 -0.000) 1.569 5.068 ( 0.930 0.000 0.000) 0.930 5.078 ( -1.407 -0.000 -0.000) 1.407 5.088 ( -1.326 -0.000 -0.000) 1.326 5.108 ( 0.558 0.000 0.000) 0.558 5.177 ( 1.954 0.000 0.000) 1.954 5.201 ( -3.120 -0.000 -0.000) 3.120 5.267 ( -5.172 -0.000 -0.000) 5.172 5.275 ( -6.922 -0.000 -0.000) 6.922 5.374 ( -1.887 -0.000 -0.000) 1.887 5.447 ( 0.504 0.000 0.000) 0.504 5.494 ( -4.620 -0.000 -0.000) 4.620 5.583 ( 5.901 0.000 0.000) 5.901 5.623 ( -1.749 -0.000 -0.000) 1.749 5.693 ( -4.324 -0.000 -0.000) 4.324 5.790 ( -1.068 -0.000 -0.000) 1.068 5.813 ( -4.552 -0.000 -0.000) 4.552 5.858 ( -1.838 -0.000 -0.000) 1.838 5.862 ( -0.702 -0.000 -0.000) 0.702 5.918 ( -0.006 -0.000 -0.000) 0.006 5.976 ( -2.862 -0.000 -0.000) 2.862 6.096 ( -0.271 -0.000 -0.000) 0.271 6.168 ( -0.258 -0.000 -0.000) 0.258 6.169 ( -0.490 -0.000 -0.000) 0.490 6.203 ( -3.157 -0.000 -0.000) 3.157 6.282 ( 1.050 0.000 0.000) 1.050 6.319 ( -0.743 -0.000 -0.000) 0.743 6.321 ( 1.033 0.000 0.000) 1.033 6.444 ( 0.606 0.000 0.000) 0.606 6.492 ( 7.075 0.000 0.000) 7.075 6.527 ( 0.367 0.000 0.000) 0.367 6.656 ( 3.301 0.000 0.000) 3.301 6.704 ( 0.413 0.000 0.000) 0.413 6.730 ( 4.942 0.000 0.000) 4.942 6.883 ( -0.635 -0.000 -0.000) 0.635 6.897 ( 1.654 0.000 0.000) 1.654 6.929 ( 2.681 0.000 0.000) 2.681 6.936 ( 9.972 0.000 0.000) 9.972 7.114 ( 2.433 0.000 0.000) 2.433 7.147 ( 0.360 0.000 0.000) 0.360 7.227 ( 1.834 0.000 0.000) 1.834 7.309 ( 13.439 0.000 0.000) 13.439 7.323 ( 0.826 0.000 0.000) 0.826 7.396 ( 1.498 0.000 0.000) 1.498 7.469 ( 7.339 0.000 0.000) 7.339 7.487 ( 5.886 0.000 0.000) 5.886 7.614 ( -2.203 -0.000 -0.000) 2.203 7.681 ( -8.909 -0.000 -0.000) 8.909 7.783 ( 2.516 0.000 0.000) 2.516 7.842 ( -0.489 -0.000 -0.000) 0.489 7.942 ( 2.531 0.000 0.000) 2.531 7.957 ( 0.049 0.000 0.000) 0.049 8.043 ( -8.149 -0.000 -0.000) 8.149 8.080 ( -3.319 -0.000 -0.000) 3.319 8.129 ( -6.056 -0.000 -0.000) 6.056 8.160 ( -4.113 -0.000 -0.000) 4.113 8.208 ( -2.817 -0.000 -0.000) 2.817 8.264 ( -4.323 -0.000 -0.000) 4.323 8.345 ( 1.609 0.000 0.000) 1.609 8.485 ( -2.126 -0.000 -0.000) 2.126 8.539 ( 4.933 0.000 0.000) 4.933 8.610 ( 2.010 0.000 0.000) 2.010 8.626 ( 2.356 0.000 0.000) 2.356 8.642 ( 3.830 0.000 0.000) 3.830 8.861 ( -7.722 -0.000 -0.000) 7.722 8.907 ( -6.591 -0.000 -0.000) 6.591 ======================= Grid point 75 (24/26) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 6.342 -8.731 0.000) 10.791 1.133 ( 8.731 -6.342 0.000) 10.791 1.248 ( 9.046 -10.237 0.000) 13.661 1.248 ( 10.237 -9.046 0.000) 13.661 1.882 ( -7.224 -3.696 -0.000) 8.114 1.882 ( 3.696 7.224 -0.000) 8.114 2.032 ( -1.375 -1.772 0.000) 2.243 2.032 ( 1.772 1.375 0.000) 2.243 2.212 ( 5.213 -6.110 0.000) 8.032 2.212 ( 6.110 -5.213 0.000) 8.032 2.307 ( -4.424 0.060 -0.000) 4.424 2.307 ( -0.060 4.424 -0.000) 4.424 2.366 ( 1.581 -4.005 0.000) 4.306 2.366 ( 4.005 -1.581 0.000) 4.306 2.489 ( -4.251 0.709 0.000) 4.310 2.489 ( -0.709 4.251 0.000) 4.310 2.594 ( -0.106 -0.247 0.000) 0.269 2.594 ( 0.247 0.106 0.000) 0.269 2.651 ( -2.507 -0.310 0.000) 2.527 2.651 ( 0.310 2.507 0.000) 2.527 2.764 ( 3.014 -3.909 0.000) 4.936 2.764 ( 3.909 -3.014 0.000) 4.936 2.922 ( 3.975 -6.703 0.000) 7.793 2.922 ( 6.703 -3.975 0.000) 7.793 3.029 ( -0.702 -2.952 0.000) 3.035 3.029 ( 2.952 0.702 0.000) 3.035 3.135 ( -3.455 2.649 -0.000) 4.354 3.135 ( -2.649 3.455 -0.000) 4.354 3.218 ( -0.294 -3.333 0.000) 3.346 3.218 ( 3.333 0.294 0.000) 3.346 3.422 ( -2.875 -3.001 0.000) 4.156 3.422 ( 3.001 2.875 0.000) 4.156 3.485 ( -0.045 -4.287 0.000) 4.288 3.485 ( 4.287 0.045 0.000) 4.288 3.690 ( -1.033 -1.500 0.000) 1.821 3.690 ( 1.500 1.033 0.000) 1.821 3.783 ( -3.594 0.215 0.000) 3.600 3.783 ( -0.215 3.594 0.000) 3.600 3.947 ( -1.652 0.849 0.000) 1.857 3.947 ( -0.849 1.652 0.000) 1.857 4.070 ( 0.258 -0.777 0.000) 0.818 4.070 ( 0.777 -0.258 0.000) 0.818 4.200 ( -0.928 -3.077 0.000) 3.214 4.200 ( 3.077 0.928 0.000) 3.214 4.351 ( -4.088 0.040 -0.000) 4.088 4.351 ( -0.040 4.088 -0.000) 4.088 4.449 ( -1.813 1.262 0.000) 2.210 4.449 ( -1.262 1.813 0.000) 2.210 4.529 ( 0.548 -0.931 0.000) 1.080 4.529 ( 0.931 -0.548 0.000) 1.080 4.693 ( -2.099 0.763 0.000) 2.233 4.693 ( -0.763 2.099 0.000) 2.233 4.851 ( -2.679 2.069 0.000) 3.384 4.851 ( -2.069 2.679 0.000) 3.384 4.996 ( -4.086 -0.358 -0.000) 4.102 4.996 ( 0.358 4.086 -0.000) 4.102 5.092 ( -0.238 0.166 -0.000) 0.291 5.092 ( -0.166 0.238 -0.000) 0.291 5.134 ( -0.295 -1.097 0.000) 1.136 5.134 ( 1.097 0.295 0.000) 1.136 5.316 ( -3.528 -0.789 0.000) 3.615 5.316 ( 0.789 3.528 0.000) 3.615 5.381 ( -5.162 0.881 -0.000) 5.237 5.381 ( -0.881 5.162 -0.000) 5.237 5.452 ( -4.525 -2.395 -0.000) 5.119 5.452 ( 2.395 4.525 -0.000) 5.119 5.589 ( -3.026 1.188 0.000) 3.251 5.589 ( -1.188 3.026 0.000) 3.251 5.736 ( -6.195 4.491 -0.000) 7.651 5.736 ( -4.491 6.195 -0.000) 7.651 5.844 ( -9.421 2.878 -0.000) 9.851 5.844 ( -2.878 9.421 -0.000) 9.851 5.885 ( -0.234 -0.169 0.000) 0.289 5.885 ( 0.169 0.234 0.000) 0.289 6.050 ( -3.125 2.603 -0.000) 4.068 6.050 ( -2.603 3.125 -0.000) 4.068 6.202 ( 0.979 -4.111 0.000) 4.226 6.202 ( 4.111 -0.979 0.000) 4.226 6.264 ( -1.560 -1.510 0.000) 2.171 6.264 ( 1.510 1.560 0.000) 2.171 6.330 ( -1.340 -3.271 0.000) 3.534 6.330 ( 3.271 1.340 0.000) 3.534 6.433 ( 0.635 -3.260 0.000) 3.321 6.433 ( 3.260 -0.635 0.000) 3.321 6.558 ( 0.697 -5.021 0.000) 5.069 6.558 ( 5.021 -0.697 0.000) 5.069 6.735 ( 2.560 -7.516 0.000) 7.939 6.735 ( 7.516 -2.560 0.000) 7.939 6.782 ( 1.262 -6.637 0.000) 6.755 6.782 ( 6.637 -1.262 0.000) 6.755 6.988 ( -1.548 -6.807 0.000) 6.981 6.988 ( 6.807 1.548 0.000) 6.981 7.048 ( 1.471 -10.597 0.000) 10.699 7.048 ( 10.597 -1.471 0.000) 10.699 7.216 ( -0.707 -1.541 0.000) 1.696 7.216 ( 1.541 0.707 0.000) 1.696 7.335 ( 1.844 -4.012 0.000) 4.416 7.335 ( 4.012 -1.844 0.000) 4.416 7.415 ( 2.458 -3.865 0.000) 4.580 7.415 ( 3.865 -2.458 0.000) 4.580 7.662 ( 0.603 -5.294 0.000) 5.328 7.662 ( 5.294 -0.603 0.000) 5.328 7.841 ( -1.281 -0.667 0.000) 1.444 7.841 ( 0.667 1.281 0.000) 1.444 7.910 ( -1.381 0.111 0.000) 1.386 7.910 ( -0.111 1.381 0.000) 1.386 8.151 ( -4.433 3.816 0.000) 5.849 8.151 ( -3.816 4.433 0.000) 5.849 8.178 ( -6.038 1.459 -0.000) 6.212 8.178 ( -1.459 6.038 -0.000) 6.212 8.287 ( -3.758 1.913 0.000) 4.217 8.287 ( -1.913 3.758 0.000) 4.217 8.400 ( -4.257 -1.812 0.000) 4.626 8.400 ( 1.812 4.257 0.000) 4.626 8.540 ( -0.241 -2.530 0.000) 2.541 8.540 ( 2.530 0.241 0.000) 2.541 8.602 ( 2.069 -2.095 0.000) 2.945 8.602 ( 2.095 -2.069 0.000) 2.945 8.965 ( -5.360 5.187 0.000) 7.459 8.965 ( -5.187 5.360 0.000) 7.459 ======================= Grid point 78 (25/26) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 5.350 0.000 0.000) 5.350 1.102 ( 11.436 0.000 0.000) 11.436 1.104 ( 6.774 0.000 0.000) 6.774 1.168 ( 11.712 0.000 0.000) 11.712 1.846 ( -8.052 -0.000 -0.000) 8.052 1.961 ( 3.340 0.000 0.000) 3.340 2.008 ( 10.316 0.000 0.000) 10.316 2.053 ( 5.719 0.000 0.000) 5.719 2.055 ( 0.686 0.000 0.000) 0.686 2.204 ( 3.537 0.000 0.000) 3.537 2.291 ( -7.849 -0.000 -0.000) 7.849 2.320 ( 1.398 0.000 0.000) 1.398 2.349 ( -2.659 -0.000 -0.000) 2.659 2.415 ( -9.862 -0.000 -0.000) 9.862 2.487 ( 5.175 0.000 0.000) 5.175 2.541 ( -2.294 -0.000 -0.000) 2.294 2.563 ( -3.329 -0.000 -0.000) 3.329 2.607 ( -1.119 -0.000 -0.000) 1.119 2.623 ( -2.059 -0.000 -0.000) 2.059 2.716 ( 5.355 0.000 0.000) 5.355 2.772 ( 7.239 0.000 0.000) 7.239 2.779 ( 7.118 0.000 0.000) 7.118 2.800 ( 9.631 0.000 0.000) 9.631 2.819 ( 6.132 0.000 0.000) 6.132 3.013 ( -4.248 -0.000 -0.000) 4.248 3.040 ( 1.017 0.000 0.000) 1.017 3.150 ( -0.692 -0.000 -0.000) 0.692 3.187 ( -2.254 -0.000 -0.000) 2.254 3.189 ( -3.750 -0.000 -0.000) 3.750 3.228 ( 2.637 0.000 0.000) 2.637 3.377 ( -0.836 -0.000 -0.000) 0.836 3.401 ( -1.501 -0.000 -0.000) 1.501 3.483 ( 4.474 0.000 0.000) 4.474 3.485 ( 5.184 0.000 0.000) 5.184 3.660 ( -3.364 -0.000 -0.000) 3.364 3.718 ( 0.127 0.000 0.000) 0.127 3.767 ( -4.435 -0.000 -0.000) 4.435 3.822 ( -0.423 -0.000 -0.000) 0.423 3.952 ( -3.312 -0.000 -0.000) 3.312 3.984 ( -1.346 -0.000 -0.000) 1.346 4.043 ( 0.253 0.000 0.000) 0.253 4.085 ( 2.786 0.000 0.000) 2.786 4.148 ( -1.601 -0.000 -0.000) 1.601 4.222 ( 4.843 0.000 0.000) 4.843 4.346 ( -3.861 -0.000 -0.000) 3.861 4.398 ( 0.742 0.000 0.000) 0.742 4.444 ( -4.081 -0.000 -0.000) 4.081 4.479 ( -2.103 -0.000 -0.000) 2.103 4.512 ( 1.021 0.000 0.000) 1.021 4.526 ( 1.411 0.000 0.000) 1.411 4.695 ( -2.356 -0.000 -0.000) 2.356 4.721 ( -0.012 -0.000 -0.000) 0.012 4.870 ( -2.223 -0.000 -0.000) 2.223 4.895 ( -1.300 -0.000 -0.000) 1.300 4.986 ( -3.401 -0.000 -0.000) 3.401 5.045 ( 1.340 0.000 0.000) 1.340 5.086 ( 0.234 0.000 0.000) 0.234 5.091 ( 0.559 0.000 0.000) 0.559 5.123 ( -1.258 -0.000 -0.000) 1.258 5.147 ( 1.108 0.000 0.000) 1.108 5.277 ( -4.058 -0.000 -0.000) 4.058 5.368 ( 2.267 0.000 0.000) 2.267 5.390 ( -6.052 -0.000 -0.000) 6.052 5.411 ( -4.207 -0.000 -0.000) 4.207 5.450 ( -0.374 -0.000 -0.000) 0.374 5.483 ( 3.996 0.000 0.000) 3.996 5.586 ( -6.527 -0.000 -0.000) 6.527 5.664 ( -1.941 -0.000 -0.000) 1.941 5.814 ( -4.544 -0.000 -0.000) 4.544 5.825 ( -2.449 -0.000 -0.000) 2.449 5.868 ( 0.527 0.000 0.000) 0.527 5.881 ( -3.923 -0.000 -0.000) 3.923 5.903 ( -4.246 -0.000 -0.000) 4.246 5.910 ( 0.255 0.000 0.000) 0.255 6.077 ( -6.099 -0.000 -0.000) 6.099 6.127 ( -3.295 -0.000 -0.000) 3.295 6.169 ( 0.089 0.000 0.000) 0.089 6.183 ( 1.594 0.000 0.000) 1.594 6.233 ( 1.323 0.000 0.000) 1.323 6.277 ( -4.123 -0.000 -0.000) 4.123 6.286 ( 2.211 0.000 0.000) 2.211 6.344 ( -1.654 -0.000 -0.000) 1.654 6.376 ( 3.835 0.000 0.000) 3.835 6.423 ( 2.137 0.000 0.000) 2.137 6.493 ( 3.127 0.000 0.000) 3.127 6.561 ( 6.193 0.000 0.000) 6.193 6.636 ( 4.672 0.000 0.000) 4.672 6.686 ( 4.455 0.000 0.000) 4.455 6.724 ( 6.728 0.000 0.000) 6.728 6.786 ( 5.886 0.000 0.000) 5.886 6.917 ( -2.746 -0.000 -0.000) 2.746 6.928 ( 1.013 0.000 0.000) 1.013 7.022 ( 5.436 0.000 0.000) 5.436 7.027 ( 11.804 0.000 0.000) 11.804 7.161 ( -1.841 -0.000 -0.000) 1.841 7.243 ( -2.367 -0.000 -0.000) 2.367 7.305 ( 7.919 0.000 0.000) 7.919 7.327 ( 0.407 0.000 0.000) 0.407 7.358 ( 3.278 0.000 0.000) 3.278 7.391 ( 3.816 0.000 0.000) 3.816 7.603 ( 2.489 0.000 0.000) 2.489 7.652 ( 7.314 0.000 0.000) 7.314 7.823 ( -3.262 -0.000 -0.000) 3.262 7.846 ( 0.278 0.000 0.000) 0.278 7.909 ( -0.978 -0.000 -0.000) 0.978 7.944 ( 0.863 0.000 0.000) 0.863 8.169 ( -5.100 -0.000 -0.000) 5.100 8.197 ( -7.078 -0.000 -0.000) 7.078 8.221 ( -1.484 -0.000 -0.000) 1.484 8.268 ( -4.485 -0.000 -0.000) 4.485 8.291 ( -0.465 -0.000 -0.000) 0.465 8.306 ( -6.590 -0.000 -0.000) 6.590 8.375 ( -2.614 -0.000 -0.000) 2.614 8.449 ( 3.983 0.000 0.000) 3.983 8.511 ( -0.970 -0.000 -0.000) 0.970 8.557 ( 2.788 0.000 0.000) 2.788 8.572 ( 2.809 0.000 0.000) 2.809 8.581 ( 2.710 0.000 0.000) 2.710 9.014 ( -7.320 -0.000 -0.000) 7.320 9.032 ( -5.738 -0.000 -0.000) 5.738 ======================= Grid point 96 (26/26) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -0.000 0.000 -0.000) 0.000 0.983 ( -0.000 0.000 -0.000) 0.000 1.033 ( 0.000 -0.000 0.000) 0.000 1.033 ( 0.000 -0.000 0.000) 0.000 1.870 ( -0.000 0.000 -41.635) 41.635 1.870 ( 0.000 -0.000 41.635) 41.635 2.013 ( -0.000 0.000 -1.540) 1.540 2.013 ( 0.000 -0.000 1.540) 1.540 2.059 ( 0.000 -0.000 0.000) 0.000 2.059 ( 0.000 -0.000 0.000) 0.000 2.400 ( -0.000 0.000 -4.536) 4.536 2.400 ( 0.000 -0.000 4.536) 4.536 2.420 ( 0.000 -0.000 0.000) 0.000 2.420 ( 0.000 -0.000 0.000) 0.000 2.561 ( 0.000 -0.000 0.000) 0.000 2.561 ( 0.000 -0.000 0.000) 0.000 2.585 ( -0.000 0.000 -4.091) 4.091 2.585 ( 0.000 -0.000 4.091) 4.091 2.637 ( -0.000 0.000 -5.416) 5.416 2.637 ( 0.000 -0.000 5.416) 5.416 2.686 ( 0.000 -0.000 0.000) 0.000 2.686 ( 0.000 -0.000 0.000) 0.000 2.717 ( -0.000 0.000 -0.000) 0.000 2.717 ( -0.000 0.000 -0.000) 0.000 3.056 ( -0.000 0.000 -8.030) 8.030 3.056 ( 0.000 -0.000 8.030) 8.030 3.161 ( 0.000 -0.000 0.000) 0.000 3.161 ( 0.000 -0.000 0.000) 0.000 3.245 ( -0.000 0.000 -0.169) 0.169 3.245 ( 0.000 -0.000 0.169) 0.169 3.382 ( 0.000 -0.000 0.000) 0.000 3.382 ( 0.000 -0.000 0.000) 0.000 3.428 ( 0.000 -0.000 0.000) 0.000 3.428 ( 0.000 -0.000 0.000) 0.000 3.716 ( -0.000 0.000 -0.225) 0.225 3.716 ( 0.000 -0.000 0.225) 0.225 3.809 ( 0.000 -0.000 0.000) 0.000 3.809 ( 0.000 -0.000 0.000) 0.000 4.002 ( 0.000 -0.000 0.000) 0.000 4.002 ( 0.000 -0.000 0.000) 0.000 4.044 ( -0.000 0.000 -7.064) 7.064 4.044 ( 0.000 -0.000 7.064) 7.064 4.167 ( -0.000 0.000 -3.996) 3.996 4.167 ( 0.000 -0.000 3.996) 3.996 4.384 ( 0.000 -0.000 0.000) 0.000 4.384 ( 0.000 -0.000 0.000) 0.000 4.489 ( 0.000 -0.000 0.000) 0.000 4.489 ( 0.000 -0.000 0.000) 0.000 4.506 ( -0.000 0.000 -7.899) 7.899 4.506 ( 0.000 -0.000 7.899) 7.899 4.718 ( 0.000 -0.000 0.000) 0.000 4.718 ( 0.000 -0.000 0.000) 0.000 4.906 ( -0.000 0.000 -2.474) 2.474 4.906 ( 0.000 -0.000 2.474) 2.474 5.028 ( 0.000 -0.000 0.000) 0.000 5.028 ( 0.000 -0.000 0.000) 0.000 5.082 ( -0.000 0.000 -0.313) 0.313 5.082 ( 0.000 -0.000 0.313) 0.313 5.136 ( 0.000 -0.000 0.000) 0.000 5.136 ( 0.000 -0.000 0.000) 0.000 5.327 ( 0.000 -0.000 0.000) 0.000 5.327 ( 0.000 -0.000 0.000) 0.000 5.431 ( -0.000 0.000 -4.318) 4.318 5.431 ( 0.000 -0.000 4.318) 4.318 5.459 ( 0.000 -0.000 0.000) 0.000 5.459 ( 0.000 -0.000 0.000) 0.000 5.684 ( 0.000 -0.000 0.000) 0.000 5.684 ( 0.000 -0.000 0.000) 0.000 5.859 ( 0.000 -0.000 0.000) 0.000 5.859 ( 0.000 -0.000 0.000) 0.000 5.906 ( -0.000 0.000 -0.207) 0.207 5.906 ( 0.000 -0.000 0.207) 0.207 5.913 ( 0.000 -0.000 0.000) 0.000 5.913 ( 0.000 -0.000 0.000) 0.000 6.138 ( -0.000 0.000 -6.669) 6.669 6.138 ( 0.000 -0.000 6.669) 6.669 6.187 ( 0.000 -0.000 0.000) 0.000 6.187 ( 0.000 -0.000 0.000) 0.000 6.277 ( -0.000 0.000 -0.000) 0.000 6.277 ( -0.000 0.000 -0.000) 0.000 6.327 ( -0.000 0.000 -0.076) 0.076 6.327 ( 0.000 -0.000 0.076) 0.076 6.370 ( -0.000 0.000 -0.590) 0.590 6.370 ( 0.000 -0.000 0.590) 0.590 6.453 ( 0.000 -0.000 0.000) 0.000 6.453 ( 0.000 -0.000 0.000) 0.000 6.575 ( -0.000 0.000 -1.369) 1.369 6.575 ( 0.000 -0.000 1.369) 1.369 6.717 ( -0.000 0.000 -0.959) 0.959 6.717 ( 0.000 -0.000 0.959) 0.959 6.908 ( 0.000 -0.000 0.000) 0.000 6.908 ( 0.000 -0.000 0.000) 0.000 6.958 ( 0.000 -0.000 0.000) 0.000 6.958 ( 0.000 -0.000 0.000) 0.000 7.199 ( -0.000 0.000 -0.627) 0.627 7.199 ( 0.000 -0.000 0.627) 0.627 7.302 ( 0.000 -0.000 0.000) 0.000 7.302 ( 0.000 -0.000 0.000) 0.000 7.329 ( -0.000 0.000 -4.864) 4.864 7.329 ( 0.000 -0.000 4.864) 4.864 7.568 ( -0.000 0.000 -0.872) 0.872 7.568 ( 0.000 -0.000 0.872) 0.872 7.840 ( -0.000 0.000 -3.186) 3.186 7.840 ( 0.000 -0.000 3.186) 3.186 7.935 ( -0.000 0.000 -3.236) 3.236 7.935 ( 0.000 -0.000 3.236) 3.236 8.230 ( 0.000 -0.000 0.000) 0.000 8.230 ( 0.000 -0.000 0.000) 0.000 8.299 ( -0.000 0.000 -0.566) 0.566 8.299 ( 0.000 -0.000 0.566) 0.566 8.330 ( 0.000 -0.000 0.000) 0.000 8.330 ( 0.000 -0.000 0.000) 0.000 8.402 ( -0.000 0.000 -2.437) 2.437 8.402 ( 0.000 -0.000 2.437) 2.437 8.535 ( -0.000 0.000 -1.528) 1.528 8.535 ( 0.000 -0.000 1.528) 1.528 8.538 ( 0.000 -0.000 0.000) 0.000 8.538 ( 0.000 -0.000 0.000) 0.000 9.096 ( -0.000 0.000 -9.577) 9.577 9.096 ( 0.000 -0.000 9.577) 9.577 =================== 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 3/17280 10.0 913.355 913.355 710.350 -0.000 0.000 0.000 3/17280 20.0 117.836 117.836 88.986 -0.000 0.000 0.000 3/17280 30.0 40.597 40.597 31.132 -0.000 0.000 0.000 3/17280 40.0 20.306 20.306 15.816 -0.000 0.000 0.000 3/17280 50.0 12.325 12.325 9.721 -0.000 0.000 0.000 3/17280 60.0 8.445 8.445 6.716 -0.000 0.000 0.000 3/17280 70.0 6.283 6.283 5.019 -0.000 0.000 0.000 3/17280 80.0 4.954 4.954 3.965 -0.000 0.000 0.000 3/17280 90.0 4.075 4.075 3.261 -0.000 0.000 0.000 3/17280 100.0 3.457 3.457 2.765 -0.000 0.000 0.000 3/17280 110.0 3.003 3.003 2.398 -0.000 0.000 0.000 3/17280 120.0 2.656 2.656 2.118 -0.000 0.000 0.000 3/17280 130.0 2.384 2.384 1.897 -0.000 0.000 0.000 3/17280 140.0 2.163 2.163 1.719 -0.000 0.000 0.000 3/17280 150.0 1.982 1.982 1.572 -0.000 0.000 0.000 3/17280 160.0 1.830 1.830 1.449 -0.000 0.000 0.000 3/17280 170.0 1.700 1.700 1.344 -0.000 0.000 0.000 3/17280 180.0 1.588 1.588 1.254 -0.000 0.000 0.000 3/17280 190.0 1.491 1.491 1.176 -0.000 0.000 0.000 3/17280 200.0 1.405 1.405 1.108 -0.000 0.000 0.000 3/17280 210.0 1.330 1.330 1.047 -0.000 0.000 0.000 3/17280 220.0 1.262 1.262 0.992 -0.000 0.000 0.000 3/17280 230.0 1.201 1.201 0.944 -0.000 0.000 0.000 3/17280 240.0 1.145 1.145 0.900 -0.000 0.000 0.000 3/17280 250.0 1.095 1.095 0.860 -0.000 0.000 0.000 3/17280 260.0 1.049 1.049 0.823 -0.000 0.000 0.000 3/17280 270.0 1.007 1.007 0.790 -0.000 0.000 0.000 3/17280 280.0 0.969 0.969 0.759 -0.000 0.000 0.000 3/17280 290.0 0.933 0.933 0.731 -0.000 0.000 0.000 3/17280 300.0 0.900 0.900 0.704 -0.000 0.000 0.000 3/17280 310.0 0.869 0.869 0.680 -0.000 0.000 0.000 3/17280 320.0 0.840 0.840 0.657 -0.000 0.000 0.000 3/17280 330.0 0.814 0.814 0.636 -0.000 0.000 0.000 3/17280 340.0 0.788 0.788 0.616 -0.000 0.000 0.000 3/17280 350.0 0.765 0.765 0.598 -0.000 0.000 0.000 3/17280 360.0 0.743 0.743 0.580 -0.000 0.000 0.000 3/17280 370.0 0.722 0.722 0.564 -0.000 0.000 0.000 3/17280 380.0 0.702 0.702 0.548 -0.000 0.000 0.000 3/17280 390.0 0.683 0.683 0.533 -0.000 0.000 0.000 3/17280 400.0 0.666 0.666 0.519 -0.000 0.000 0.000 3/17280 410.0 0.649 0.649 0.506 -0.000 0.000 0.000 3/17280 420.0 0.633 0.633 0.494 -0.000 0.000 0.000 3/17280 430.0 0.618 0.618 0.482 -0.000 0.000 0.000 3/17280 440.0 0.603 0.603 0.470 -0.000 0.000 0.000 3/17280 450.0 0.589 0.589 0.460 -0.000 0.000 0.000 3/17280 460.0 0.576 0.576 0.449 -0.000 0.000 0.000 3/17280 470.0 0.564 0.564 0.439 -0.000 0.000 0.000 3/17280 480.0 0.552 0.552 0.430 -0.000 0.000 0.000 3/17280 490.0 0.540 0.540 0.421 -0.000 0.000 0.000 3/17280 500.0 0.529 0.529 0.412 -0.000 0.000 0.000 3/17280 510.0 0.518 0.518 0.404 -0.000 0.000 0.000 3/17280 520.0 0.508 0.508 0.396 -0.000 0.000 0.000 3/17280 530.0 0.498 0.498 0.388 -0.000 0.000 0.000 3/17280 540.0 0.489 0.489 0.381 -0.000 0.000 0.000 3/17280 550.0 0.480 0.480 0.374 -0.000 0.000 0.000 3/17280 560.0 0.471 0.471 0.367 -0.000 0.000 0.000 3/17280 570.0 0.463 0.463 0.360 -0.000 0.000 0.000 3/17280 580.0 0.455 0.455 0.354 -0.000 0.000 0.000 3/17280 590.0 0.447 0.447 0.348 -0.000 0.000 0.000 3/17280 600.0 0.439 0.439 0.342 -0.000 0.000 0.000 3/17280 610.0 0.432 0.432 0.336 -0.000 0.000 0.000 3/17280 620.0 0.425 0.425 0.331 -0.000 0.000 0.000 3/17280 630.0 0.418 0.418 0.326 -0.000 0.000 0.000 3/17280 640.0 0.411 0.411 0.320 -0.000 0.000 0.000 3/17280 650.0 0.405 0.405 0.315 -0.000 0.000 0.000 3/17280 660.0 0.399 0.399 0.310 -0.000 0.000 0.000 3/17280 670.0 0.393 0.393 0.306 -0.000 0.000 0.000 3/17280 680.0 0.387 0.387 0.301 -0.000 0.000 0.000 3/17280 690.0 0.381 0.381 0.297 -0.000 0.000 0.000 3/17280 700.0 0.376 0.376 0.292 -0.000 0.000 0.000 3/17280 710.0 0.370 0.370 0.288 -0.000 0.000 0.000 3/17280 720.0 0.365 0.365 0.284 -0.000 0.000 0.000 3/17280 730.0 0.360 0.360 0.280 -0.000 0.000 0.000 3/17280 740.0 0.355 0.355 0.276 -0.000 0.000 0.000 3/17280 750.0 0.350 0.350 0.273 -0.000 0.000 0.000 3/17280 760.0 0.346 0.346 0.269 -0.000 0.000 0.000 3/17280 770.0 0.341 0.341 0.266 -0.000 0.000 0.000 3/17280 780.0 0.337 0.337 0.262 -0.000 0.000 0.000 3/17280 790.0 0.333 0.333 0.259 -0.000 0.000 0.000 3/17280 800.0 0.328 0.328 0.255 -0.000 0.000 0.000 3/17280 810.0 0.324 0.324 0.252 -0.000 0.000 0.000 3/17280 820.0 0.320 0.320 0.249 -0.000 0.000 0.000 3/17280 830.0 0.316 0.316 0.246 -0.000 0.000 0.000 3/17280 840.0 0.313 0.313 0.243 -0.000 0.000 0.000 3/17280 850.0 0.309 0.309 0.240 -0.000 0.000 0.000 3/17280 860.0 0.305 0.305 0.237 -0.000 0.000 0.000 3/17280 870.0 0.302 0.302 0.235 -0.000 0.000 0.000 3/17280 880.0 0.298 0.298 0.232 -0.000 0.000 0.000 3/17280 890.0 0.295 0.295 0.229 -0.000 0.000 0.000 3/17280 900.0 0.292 0.292 0.227 -0.000 0.000 0.000 3/17280 910.0 0.288 0.288 0.224 -0.000 0.000 0.000 3/17280 920.0 0.285 0.285 0.222 -0.000 0.000 0.000 3/17280 930.0 0.282 0.282 0.219 -0.000 0.000 0.000 3/17280 940.0 0.279 0.279 0.217 -0.000 0.000 0.000 3/17280 950.0 0.276 0.276 0.215 -0.000 0.000 0.000 3/17280 960.0 0.273 0.273 0.213 -0.000 0.000 0.000 3/17280 970.0 0.270 0.270 0.210 -0.000 0.000 0.000 3/17280 980.0 0.268 0.268 0.208 -0.000 0.000 0.000 3/17280 990.0 0.265 0.265 0.206 -0.000 0.000 0.000 3/17280 1000.0 0.262 0.262 0.204 -0.000 0.000 0.000 3/17280 Thermal conductivity related properties were written into "kappa-m2612.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:26:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|