----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:35:19]------------------------- 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmma (51) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 16.029501490000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.902345500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.721426980000002 Atomic positions (fractional): *1 Cl 0.75000000000000 0.76505743401695 0.51718401996365 35.453 2 Cl 0.75000000000000 0.23494256598305 0.51718401996365 35.453 3 Cl 0.25000000000000 0.76505743401695 0.48281598003635 35.453 4 Cl 0.25000000000000 0.23494256598305 0.48281598003635 35.453 *5 Cl 0.75000000000000 0.00000000000000 0.09193438677833 35.453 6 Cl 0.25000000000000 0.00000000000000 0.90806561322167 35.453 *7 Cl 0.08426435410084 0.50000000000000 0.36230656115815 35.453 8 Cl 0.41573564589916 0.50000000000000 0.36230656115815 35.453 9 Cl 0.91573564589916 0.50000000000000 0.63769343884185 35.453 10 Cl 0.58426435410084 0.50000000000000 0.63769343884185 35.453 *11 Cl 0.41480078671886 0.00000000000000 0.28665142758147 35.453 12 Cl 0.08519921328114 0.00000000000000 0.28665142758147 35.453 13 Cl 0.58519921328114 0.00000000000000 0.71334857241853 35.453 14 Cl 0.91480078671886 0.00000000000000 0.71334857241853 35.453 *15 Cl 0.42121181484350 0.74636073276963 0.81639930354508 35.453 16 Cl 0.07878818515650 0.25363926723037 0.81639930354508 35.453 17 Cl 0.57878818515650 0.74636073276963 0.18360069645492 35.453 18 Cl 0.92121181484350 0.25363926723037 0.18360069645492 35.453 19 Cl 0.57878818515650 0.25363926723037 0.18360069645492 35.453 20 Cl 0.92121181484350 0.74636073276963 0.18360069645492 35.453 21 Cl 0.42121181484350 0.25363926723037 0.81639930354508 35.453 22 Cl 0.07878818515650 0.74636073276963 0.81639930354508 35.453 *23 Rb 0.75000000000000 0.50000000000000 0.99188475472209 85.468 24 Rb 0.25000000000000 0.50000000000000 0.00811524527791 85.468 *25 Nb 0.00000000000000 0.78401098916712 0.50000000000000 92.906 26 Nb 0.50000000000000 0.21598901083288 0.50000000000000 92.906 27 Nb 0.00000000000000 0.21598901083288 0.50000000000000 92.906 28 Nb 0.50000000000000 0.78401098916712 0.50000000000000 92.906 *29 Nb 0.85774397831060 0.00000000000000 0.37836481655777 92.906 30 Nb 0.64225602168940 0.00000000000000 0.37836481655777 92.906 31 Nb 0.14225602168940 0.00000000000000 0.62163518344223 92.906 32 Nb 0.35774397831060 0.00000000000000 0.62163518344223 92.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 16.029501490000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.902345500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.721426980000002 Atomic positions (fractional): *1 Cl 0.75000000000000 0.76505743401695 0.51718401996365 35.453 > 1 2 Cl 0.75000000000000 0.23494256598305 0.51718401996365 35.453 > 2 3 Cl 0.25000000000000 0.76505743401695 0.48281598003635 35.453 > 3 4 Cl 0.25000000000000 0.23494256598305 0.48281598003635 35.453 > 4 *5 Cl 0.75000000000000 0.00000000000000 0.09193438677833 35.453 > 5 6 Cl 0.25000000000000 0.00000000000000 0.90806561322167 35.453 > 6 *7 Cl 0.08426435410084 0.50000000000000 0.36230656115815 35.453 > 7 8 Cl 0.41573564589916 0.50000000000000 0.36230656115815 35.453 > 8 9 Cl 0.91573564589916 0.50000000000000 0.63769343884185 35.453 > 9 10 Cl 0.58426435410084 0.50000000000000 0.63769343884185 35.453 > 10 *11 Cl 0.41480078671886 0.00000000000000 0.28665142758147 35.453 > 11 12 Cl 0.08519921328114 0.00000000000000 0.28665142758147 35.453 > 12 13 Cl 0.58519921328114 0.00000000000000 0.71334857241853 35.453 > 13 14 Cl 0.91480078671886 0.00000000000000 0.71334857241853 35.453 > 14 *15 Cl 0.42121181484350 0.74636073276963 0.81639930354508 35.453 > 15 16 Cl 0.07878818515650 0.25363926723037 0.81639930354508 35.453 > 16 17 Cl 0.57878818515650 0.74636073276963 0.18360069645492 35.453 > 17 18 Cl 0.92121181484350 0.25363926723037 0.18360069645492 35.453 > 18 19 Cl 0.57878818515650 0.25363926723037 0.18360069645492 35.453 > 19 20 Cl 0.92121181484350 0.74636073276963 0.18360069645492 35.453 > 20 21 Cl 0.42121181484350 0.25363926723037 0.81639930354508 35.453 > 21 22 Cl 0.07878818515650 0.74636073276963 0.81639930354508 35.453 > 22 *23 Rb 0.75000000000000 0.50000000000000 0.99188475472209 85.468 > 23 24 Rb 0.25000000000000 0.50000000000000 0.00811524527791 85.468 > 24 *25 Nb 0.00000000000000 0.78401098916712 0.50000000000000 92.906 > 25 26 Nb 0.50000000000000 0.21598901083288 0.50000000000000 92.906 > 26 27 Nb 0.00000000000000 0.21598901083288 0.50000000000000 92.906 > 27 28 Nb 0.50000000000000 0.78401098916712 0.50000000000000 92.906 > 28 *29 Nb 0.85774397831060 0.00000000000000 0.37836481655777 92.906 > 29 30 Nb 0.64225602168940 0.00000000000000 0.37836481655777 92.906 > 30 31 Nb 0.14225602168940 0.00000000000000 0.62163518344223 92.906 > 31 32 Nb 0.35774397831060 0.00000000000000 0.62163518344223 92.906 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.029501490000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.804691000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.442853960000004 Atomic positions (fractional): *1 Cl 0.75000000000000 0.38252871700848 0.25859200998182 35.453 > 1 2 Cl 0.75000000000000 0.88252871700848 0.25859200998182 35.453 > 1 3 Cl 0.75000000000000 0.38252871700848 0.75859200998182 35.453 > 1 4 Cl 0.75000000000000 0.88252871700848 0.75859200998182 35.453 > 1 5 Cl 0.75000000000000 0.11747128299152 0.25859200998182 35.453 > 2 6 Cl 0.75000000000000 0.61747128299152 0.25859200998182 35.453 > 2 7 Cl 0.75000000000000 0.11747128299152 0.75859200998182 35.453 > 2 8 Cl 0.75000000000000 0.61747128299152 0.75859200998182 35.453 > 2 9 Cl 0.25000000000000 0.38252871700848 0.24140799001818 35.453 > 3 10 Cl 0.25000000000000 0.88252871700848 0.24140799001818 35.453 > 3 11 Cl 0.25000000000000 0.38252871700848 0.74140799001818 35.453 > 3 12 Cl 0.25000000000000 0.88252871700848 0.74140799001818 35.453 > 3 13 Cl 0.25000000000000 0.11747128299152 0.24140799001818 35.453 > 4 14 Cl 0.25000000000000 0.61747128299152 0.24140799001818 35.453 > 4 15 Cl 0.25000000000000 0.11747128299152 0.74140799001818 35.453 > 4 16 Cl 0.25000000000000 0.61747128299152 0.74140799001818 35.453 > 4 *17 Cl 0.75000000000000 0.00000000000000 0.04596719338916 35.453 > 5 18 Cl 0.75000000000000 0.50000000000000 0.04596719338916 35.453 > 5 19 Cl 0.75000000000000 0.00000000000000 0.54596719338916 35.453 > 5 20 Cl 0.75000000000000 0.50000000000000 0.54596719338916 35.453 > 5 21 Cl 0.25000000000000 0.00000000000000 0.45403280661084 35.453 > 6 22 Cl 0.25000000000000 0.50000000000000 0.45403280661084 35.453 > 6 23 Cl 0.25000000000000 0.00000000000000 0.95403280661084 35.453 > 6 24 Cl 0.25000000000000 0.50000000000000 0.95403280661084 35.453 > 6 *25 Cl 0.08426435410084 0.25000000000000 0.18115328057908 35.453 > 7 26 Cl 0.08426435410084 0.75000000000000 0.18115328057908 35.453 > 7 27 Cl 0.08426435410084 0.25000000000000 0.68115328057908 35.453 > 7 28 Cl 0.08426435410084 0.75000000000000 0.68115328057908 35.453 > 7 29 Cl 0.41573564589916 0.25000000000000 0.18115328057908 35.453 > 8 30 Cl 0.41573564589916 0.75000000000000 0.18115328057908 35.453 > 8 31 Cl 0.41573564589916 0.25000000000000 0.68115328057908 35.453 > 8 32 Cl 0.41573564589916 0.75000000000000 0.68115328057908 35.453 > 8 33 Cl 0.91573564589916 0.25000000000000 0.31884671942092 35.453 > 9 34 Cl 0.91573564589916 0.75000000000000 0.31884671942092 35.453 > 9 35 Cl 0.91573564589916 0.25000000000000 0.81884671942092 35.453 > 9 36 Cl 0.91573564589916 0.75000000000000 0.81884671942092 35.453 > 9 37 Cl 0.58426435410084 0.25000000000000 0.31884671942092 35.453 > 10 38 Cl 0.58426435410084 0.75000000000000 0.31884671942092 35.453 > 10 39 Cl 0.58426435410084 0.25000000000000 0.81884671942092 35.453 > 10 40 Cl 0.58426435410084 0.75000000000000 0.81884671942092 35.453 > 10 *41 Cl 0.41480078671886 0.00000000000000 0.14332571379074 35.453 > 11 42 Cl 0.41480078671886 0.50000000000000 0.14332571379074 35.453 > 11 43 Cl 0.41480078671886 0.00000000000000 0.64332571379074 35.453 > 11 44 Cl 0.41480078671886 0.50000000000000 0.64332571379074 35.453 > 11 45 Cl 0.08519921328114 0.00000000000000 0.14332571379074 35.453 > 12 46 Cl 0.08519921328114 0.50000000000000 0.14332571379074 35.453 > 12 47 Cl 0.08519921328114 0.00000000000000 0.64332571379074 35.453 > 12 48 Cl 0.08519921328114 0.50000000000000 0.64332571379074 35.453 > 12 49 Cl 0.58519921328114 0.00000000000000 0.35667428620926 35.453 > 13 50 Cl 0.58519921328114 0.50000000000000 0.35667428620926 35.453 > 13 51 Cl 0.58519921328114 0.00000000000000 0.85667428620926 35.453 > 13 52 Cl 0.58519921328114 0.50000000000000 0.85667428620926 35.453 > 13 53 Cl 0.91480078671886 0.00000000000000 0.35667428620926 35.453 > 14 54 Cl 0.91480078671886 0.50000000000000 0.35667428620926 35.453 > 14 55 Cl 0.91480078671886 0.00000000000000 0.85667428620926 35.453 > 14 56 Cl 0.91480078671886 0.50000000000000 0.85667428620926 35.453 > 14 *57 Cl 0.42121181484350 0.37318036638482 0.40819965177254 35.453 > 15 58 Cl 0.42121181484350 0.87318036638482 0.40819965177254 35.453 > 15 59 Cl 0.42121181484350 0.37318036638482 0.90819965177254 35.453 > 15 60 Cl 0.42121181484350 0.87318036638482 0.90819965177254 35.453 > 15 61 Cl 0.07878818515650 0.12681963361518 0.40819965177254 35.453 > 16 62 Cl 0.07878818515650 0.62681963361518 0.40819965177254 35.453 > 16 63 Cl 0.07878818515650 0.12681963361518 0.90819965177254 35.453 > 16 64 Cl 0.07878818515650 0.62681963361518 0.90819965177254 35.453 > 16 65 Cl 0.57878818515650 0.37318036638482 0.09180034822746 35.453 > 17 66 Cl 0.57878818515650 0.87318036638482 0.09180034822746 35.453 > 17 67 Cl 0.57878818515650 0.37318036638482 0.59180034822746 35.453 > 17 68 Cl 0.57878818515650 0.87318036638482 0.59180034822746 35.453 > 17 69 Cl 0.92121181484350 0.12681963361518 0.09180034822746 35.453 > 18 70 Cl 0.92121181484350 0.62681963361518 0.09180034822746 35.453 > 18 71 Cl 0.92121181484350 0.12681963361518 0.59180034822746 35.453 > 18 72 Cl 0.92121181484350 0.62681963361518 0.59180034822746 35.453 > 18 73 Cl 0.57878818515650 0.12681963361518 0.09180034822746 35.453 > 19 74 Cl 0.57878818515650 0.62681963361518 0.09180034822746 35.453 > 19 75 Cl 0.57878818515650 0.12681963361518 0.59180034822746 35.453 > 19 76 Cl 0.57878818515650 0.62681963361518 0.59180034822746 35.453 > 19 77 Cl 0.92121181484350 0.37318036638482 0.09180034822746 35.453 > 20 78 Cl 0.92121181484350 0.87318036638482 0.09180034822746 35.453 > 20 79 Cl 0.92121181484350 0.37318036638482 0.59180034822746 35.453 > 20 80 Cl 0.92121181484350 0.87318036638482 0.59180034822746 35.453 > 20 81 Cl 0.42121181484350 0.12681963361518 0.40819965177254 35.453 > 21 82 Cl 0.42121181484350 0.62681963361518 0.40819965177254 35.453 > 21 83 Cl 0.42121181484350 0.12681963361518 0.90819965177254 35.453 > 21 84 Cl 0.42121181484350 0.62681963361518 0.90819965177254 35.453 > 21 85 Cl 0.07878818515650 0.37318036638482 0.40819965177254 35.453 > 22 86 Cl 0.07878818515650 0.87318036638482 0.40819965177254 35.453 > 22 87 Cl 0.07878818515650 0.37318036638482 0.90819965177254 35.453 > 22 88 Cl 0.07878818515650 0.87318036638482 0.90819965177254 35.453 > 22 *89 Rb 0.75000000000000 0.25000000000000 0.49594237736104 85.468 > 23 90 Rb 0.75000000000000 0.75000000000000 0.49594237736104 85.468 > 23 91 Rb 0.75000000000000 0.25000000000000 0.99594237736104 85.468 > 23 92 Rb 0.75000000000000 0.75000000000000 0.99594237736104 85.468 > 23 93 Rb 0.25000000000000 0.25000000000000 0.00405762263896 85.468 > 24 94 Rb 0.25000000000000 0.75000000000000 0.00405762263896 85.468 > 24 95 Rb 0.25000000000000 0.25000000000000 0.50405762263896 85.468 > 24 96 Rb 0.25000000000000 0.75000000000000 0.50405762263896 85.468 > 24 *97 Nb 0.00000000000000 0.39200549458356 0.25000000000000 92.906 > 25 98 Nb 0.00000000000000 0.89200549458356 0.25000000000000 92.906 > 25 99 Nb 0.00000000000000 0.39200549458356 0.75000000000000 92.906 > 25 100 Nb 0.00000000000000 0.89200549458356 0.75000000000000 92.906 > 25 101 Nb 0.50000000000000 0.10799450541644 0.25000000000000 92.906 > 26 102 Nb 0.50000000000000 0.60799450541644 0.25000000000000 92.906 > 26 103 Nb 0.50000000000000 0.10799450541644 0.75000000000000 92.906 > 26 104 Nb 0.50000000000000 0.60799450541644 0.75000000000000 92.906 > 26 105 Nb 0.00000000000000 0.10799450541644 0.25000000000000 92.906 > 27 106 Nb 0.00000000000000 0.60799450541644 0.25000000000000 92.906 > 27 107 Nb 0.00000000000000 0.10799450541644 0.75000000000000 92.906 > 27 108 Nb 0.00000000000000 0.60799450541644 0.75000000000000 92.906 > 27 109 Nb 0.50000000000000 0.39200549458356 0.25000000000000 92.906 > 28 110 Nb 0.50000000000000 0.89200549458356 0.25000000000000 92.906 > 28 111 Nb 0.50000000000000 0.39200549458356 0.75000000000000 92.906 > 28 112 Nb 0.50000000000000 0.89200549458356 0.75000000000000 92.906 > 28 *113 Nb 0.85774397831060 0.00000000000000 0.18918240827889 92.906 > 29 114 Nb 0.85774397831060 0.50000000000000 0.18918240827889 92.906 > 29 115 Nb 0.85774397831060 0.00000000000000 0.68918240827889 92.906 > 29 116 Nb 0.85774397831060 0.50000000000000 0.68918240827889 92.906 > 29 117 Nb 0.64225602168940 0.00000000000000 0.18918240827889 92.906 > 30 118 Nb 0.64225602168940 0.50000000000000 0.18918240827889 92.906 > 30 119 Nb 0.64225602168940 0.00000000000000 0.68918240827889 92.906 > 30 120 Nb 0.64225602168940 0.50000000000000 0.68918240827889 92.906 > 30 121 Nb 0.14225602168940 0.00000000000000 0.31081759172111 92.906 > 31 122 Nb 0.14225602168940 0.50000000000000 0.31081759172111 92.906 > 31 123 Nb 0.14225602168940 0.00000000000000 0.81081759172111 92.906 > 31 124 Nb 0.14225602168940 0.50000000000000 0.81081759172111 92.906 > 31 125 Nb 0.35774397831060 0.00000000000000 0.31081759172111 92.906 > 32 126 Nb 0.35774397831060 0.50000000000000 0.31081759172111 92.906 > 32 127 Nb 0.35774397831060 0.00000000000000 0.81081759172111 92.906 > 32 128 Nb 0.35774397831060 0.50000000000000 0.81081759172111 92.906 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.1425579 0.0000000 0.0000000 0.0000000 5.0828814 0.0000000 0.0000000 0.0000000 4.0561015 -------------------------- Born effective charges -------------------------- 1 Cl -2.1468506 0.0000000 0.0000000 0.0000000 -0.9188928 0.3864973 0.0000000 0.1405381 -0.3598145 2 Cl -2.1468506 0.0000000 0.0000000 0.0000000 -0.9188928 -0.3864973 0.0000000 -0.1405381 -0.3598145 3 Cl -2.1468506 0.0000000 0.0000000 0.0000000 -0.9188928 -0.3864973 0.0000000 -0.1405381 -0.3598145 4 Cl -2.1468506 0.0000000 0.0000000 0.0000000 -0.9188928 0.3864973 0.0000000 0.1405381 -0.3598145 5 Cl -1.8233438 0.0000000 0.0000000 0.0000000 -0.2962379 0.0000000 0.0000000 0.0000000 -0.9402376 6 Cl -1.8233438 0.0000000 0.0000000 0.0000000 -0.2962379 0.0000000 0.0000000 0.0000000 -0.9402376 7 Cl -0.5677513 0.0000000 0.4032282 0.0000000 -2.1772556 0.0000000 0.4190353 0.0000000 -0.4554722 8 Cl -0.5677513 0.0000000 -0.4032282 0.0000000 -2.1772556 0.0000000 -0.4190353 0.0000000 -0.4554722 9 Cl -0.5677513 0.0000000 0.4032282 0.0000000 -2.1772556 0.0000000 0.4190353 0.0000000 -0.4554722 10 Cl -0.5677513 0.0000000 -0.4032282 0.0000000 -2.1772556 0.0000000 -0.4190353 0.0000000 -0.4554722 11 Cl -0.3481746 0.0000000 0.0267253 0.0000000 -0.3233313 0.0000000 -0.0764409 0.0000000 -0.4266316 12 Cl -0.3481746 0.0000000 -0.0267253 0.0000000 -0.3233313 0.0000000 0.0764409 0.0000000 -0.4266316 13 Cl -0.3481746 0.0000000 0.0267253 0.0000000 -0.3233313 0.0000000 -0.0764409 0.0000000 -0.4266316 14 Cl -0.3481746 0.0000000 -0.0267253 0.0000000 -0.3233313 0.0000000 0.0764409 0.0000000 -0.4266316 15 Cl -0.3133381 -0.1376302 0.6037534 0.1133209 -0.6475791 0.4107839 -0.0199547 0.5128480 -0.8048721 16 Cl -0.3133381 -0.1376302 -0.6037534 0.1133209 -0.6475791 -0.4107839 0.0199547 -0.5128480 -0.8048721 17 Cl -0.3133381 0.1376302 0.6037534 -0.1133209 -0.6475791 -0.4107839 -0.0199547 -0.5128480 -0.8048721 18 Cl -0.3133381 0.1376302 -0.6037534 -0.1133209 -0.6475791 0.4107839 0.0199547 0.5128480 -0.8048721 19 Cl -0.3133381 -0.1376302 0.6037534 0.1133209 -0.6475791 0.4107839 -0.0199547 0.5128480 -0.8048721 20 Cl -0.3133381 -0.1376302 -0.6037534 0.1133209 -0.6475791 -0.4107839 0.0199547 -0.5128480 -0.8048721 21 Cl -0.3133381 0.1376302 0.6037534 -0.1133209 -0.6475791 -0.4107839 -0.0199547 -0.5128480 -0.8048721 22 Cl -0.3133381 0.1376302 -0.6037534 -0.1133209 -0.6475791 0.4107839 0.0199547 0.5128480 -0.8048721 23 Rb 1.6275479 0.0000000 0.0000000 0.0000000 1.5398185 0.0000000 0.0000000 0.0000000 1.5275547 24 Rb 1.6275479 0.0000000 0.0000000 0.0000000 1.5398185 0.0000000 0.0000000 0.0000000 1.5275547 25 Nb -0.5826135 0.0000000 -0.0376519 0.0000000 2.5351441 0.0000000 -0.5913887 0.0000000 0.9976217 26 Nb -0.5826135 0.0000000 0.0376519 0.0000000 2.5351441 0.0000000 0.5913887 0.0000000 0.9976217 27 Nb -0.5826135 0.0000000 -0.0376519 0.0000000 2.5351441 0.0000000 -0.5913887 0.0000000 0.9976217 28 Nb -0.5826135 0.0000000 0.0376519 0.0000000 2.5351441 0.0000000 0.5913887 0.0000000 0.9976217 29 Nb 4.3699641 0.0000000 0.5672517 0.0000000 1.5577037 0.0000000 0.0317024 0.0000000 1.5603823 30 Nb 4.3699641 0.0000000 -0.5672517 0.0000000 1.5577037 0.0000000 -0.0317024 0.0000000 1.5603823 31 Nb 4.3699641 0.0000000 0.5672517 0.0000000 1.5577037 0.0000000 0.0317024 0.0000000 1.5603823 32 Nb 4.3699641 0.0000000 -0.5672517 0.0000000 1.5577037 0.0000000 -0.0317024 0.0000000 1.5603823 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2552 Number of blocks in projector: 2552 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 552 Use submatrix version of eigh solver. (1) Block: 552 / 552 (2) Block: 250 / 552 (2) 240 eigenvectors found. (2) Block: 500 / 552 (2) 240 eigenvectors found. (2) Block: 552 / 552 (2) 46 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 542 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 464 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 408 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 376 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 376 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 376 Use standard eigh solver. Tree of FC basis block matrices: - (2552, 2512), data: False |-- (376, 368), data: True |-- (376, 368), data: True |-- (376, 368), data: True |-- (408, 406), data: True |-- (464, 460), data: True |-- (552, 542), data: False |-- (552, 542), data: False |-- (552, 16), data: (552, 26) @ (26, 16) |-- (52, 46), data: True |-- (250, 240), data: True |-- (250, 240), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.012 Solver_block: 100 / 480 - Time: 1.036 Solver_block: 200 / 480 - Time: 0.917 Solver_block: 300 / 480 - Time: 1.353 Solver_block: 400 / 480 - Time: 0.838 Solver_block: 480 / 480 - Time: 0.624 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.229 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2552 Number of blocks in projector: 2552 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 552 Use submatrix version of eigh solver. (1) Block: 552 / 552 (2) Block: 250 / 552 (2) 240 eigenvectors found. (2) Block: 500 / 552 (2) 240 eigenvectors found. (2) Block: 552 / 552 (2) 46 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 542 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 464 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 408 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 376 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 376 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 376 Use standard eigh solver. Tree of FC basis block matrices: - (2552, 2512), data: False |-- (376, 368), data: True |-- (376, 368), data: True |-- (376, 368), data: True |-- (408, 406), data: True |-- (464, 460), data: True |-- (552, 542), data: False |-- (552, 542), data: False |-- (552, 16), data: (552, 26) @ (26, 16) |-- (52, 46), data: True |-- (250, 240), data: True |-- (250, 240), 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 08:36:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:36:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmma (51) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 16.029501490000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.902345500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.721426980000002 Atomic positions (fractional): 1 Cl 0.75000000000000 0.76505743401695 0.51718401996365 35.453 2 Cl 0.75000000000000 0.23494256598305 0.51718401996365 35.453 3 Cl 0.25000000000000 0.76505743401695 0.48281598003635 35.453 4 Cl 0.25000000000000 0.23494256598305 0.48281598003635 35.453 5 Cl 0.75000000000000 0.00000000000000 0.09193438677833 35.453 6 Cl 0.25000000000000 0.00000000000000 0.90806561322167 35.453 7 Cl 0.08426435410084 0.50000000000000 0.36230656115815 35.453 8 Cl 0.41573564589916 0.50000000000000 0.36230656115815 35.453 9 Cl 0.91573564589916 0.50000000000000 0.63769343884185 35.453 10 Cl 0.58426435410084 0.50000000000000 0.63769343884185 35.453 11 Cl 0.41480078671886 0.00000000000000 0.28665142758147 35.453 12 Cl 0.08519921328114 0.00000000000000 0.28665142758147 35.453 13 Cl 0.58519921328114 0.00000000000000 0.71334857241853 35.453 14 Cl 0.91480078671886 0.00000000000000 0.71334857241853 35.453 15 Cl 0.42121181484350 0.74636073276963 0.81639930354508 35.453 16 Cl 0.07878818515650 0.25363926723037 0.81639930354508 35.453 17 Cl 0.57878818515650 0.74636073276963 0.18360069645492 35.453 18 Cl 0.92121181484350 0.25363926723037 0.18360069645492 35.453 19 Cl 0.57878818515650 0.25363926723037 0.18360069645492 35.453 20 Cl 0.92121181484350 0.74636073276963 0.18360069645492 35.453 21 Cl 0.42121181484350 0.25363926723037 0.81639930354508 35.453 22 Cl 0.07878818515650 0.74636073276963 0.81639930354508 35.453 23 Rb 0.75000000000000 0.50000000000000 0.99188475472209 85.468 24 Rb 0.25000000000000 0.50000000000000 0.00811524527791 85.468 25 Nb 0.00000000000000 0.78401098916712 0.50000000000000 92.906 26 Nb 0.50000000000000 0.21598901083288 0.50000000000000 92.906 27 Nb 0.00000000000000 0.21598901083288 0.50000000000000 92.906 28 Nb 0.50000000000000 0.78401098916712 0.50000000000000 92.906 29 Nb 0.85774397831060 0.00000000000000 0.37836481655777 92.906 30 Nb 0.64225602168940 0.00000000000000 0.37836481655777 92.906 31 Nb 0.14225602168940 0.00000000000000 0.62163518344223 92.906 32 Nb 0.35774397831060 0.00000000000000 0.62163518344223 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.029501490000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.804691000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.442853960000004 Atomic positions (fractional): 1 Cl 0.75000000000000 0.38252871700848 0.25859200998182 35.453 > 1 2 Cl 0.75000000000000 0.88252871700848 0.25859200998182 35.453 > 1 3 Cl 0.75000000000000 0.38252871700848 0.75859200998182 35.453 > 1 4 Cl 0.75000000000000 0.88252871700848 0.75859200998182 35.453 > 1 5 Cl 0.75000000000000 0.11747128299152 0.25859200998182 35.453 > 5 6 Cl 0.75000000000000 0.61747128299152 0.25859200998182 35.453 > 5 7 Cl 0.75000000000000 0.11747128299152 0.75859200998182 35.453 > 5 8 Cl 0.75000000000000 0.61747128299152 0.75859200998182 35.453 > 5 9 Cl 0.25000000000000 0.38252871700848 0.24140799001818 35.453 > 9 10 Cl 0.25000000000000 0.88252871700848 0.24140799001818 35.453 > 9 11 Cl 0.25000000000000 0.38252871700848 0.74140799001818 35.453 > 9 12 Cl 0.25000000000000 0.88252871700848 0.74140799001818 35.453 > 9 13 Cl 0.25000000000000 0.11747128299152 0.24140799001818 35.453 > 13 14 Cl 0.25000000000000 0.61747128299152 0.24140799001818 35.453 > 13 15 Cl 0.25000000000000 0.11747128299152 0.74140799001818 35.453 > 13 16 Cl 0.25000000000000 0.61747128299152 0.74140799001818 35.453 > 13 17 Cl 0.75000000000000 0.00000000000000 0.04596719338916 35.453 > 17 18 Cl 0.75000000000000 0.50000000000000 0.04596719338916 35.453 > 17 19 Cl 0.75000000000000 0.00000000000000 0.54596719338916 35.453 > 17 20 Cl 0.75000000000000 0.50000000000000 0.54596719338916 35.453 > 17 21 Cl 0.25000000000000 0.00000000000000 0.45403280661084 35.453 > 21 22 Cl 0.25000000000000 0.50000000000000 0.45403280661084 35.453 > 21 23 Cl 0.25000000000000 0.00000000000000 0.95403280661084 35.453 > 21 24 Cl 0.25000000000000 0.50000000000000 0.95403280661084 35.453 > 21 25 Cl 0.08426435410084 0.25000000000000 0.18115328057908 35.453 > 25 26 Cl 0.08426435410084 0.75000000000000 0.18115328057908 35.453 > 25 27 Cl 0.08426435410084 0.25000000000000 0.68115328057908 35.453 > 25 28 Cl 0.08426435410084 0.75000000000000 0.68115328057908 35.453 > 25 29 Cl 0.41573564589916 0.25000000000000 0.18115328057908 35.453 > 29 30 Cl 0.41573564589916 0.75000000000000 0.18115328057908 35.453 > 29 31 Cl 0.41573564589916 0.25000000000000 0.68115328057908 35.453 > 29 32 Cl 0.41573564589916 0.75000000000000 0.68115328057908 35.453 > 29 33 Cl 0.91573564589916 0.25000000000000 0.31884671942092 35.453 > 33 34 Cl 0.91573564589916 0.75000000000000 0.31884671942092 35.453 > 33 35 Cl 0.91573564589916 0.25000000000000 0.81884671942092 35.453 > 33 36 Cl 0.91573564589916 0.75000000000000 0.81884671942092 35.453 > 33 37 Cl 0.58426435410084 0.25000000000000 0.31884671942092 35.453 > 37 38 Cl 0.58426435410084 0.75000000000000 0.31884671942092 35.453 > 37 39 Cl 0.58426435410084 0.25000000000000 0.81884671942092 35.453 > 37 40 Cl 0.58426435410084 0.75000000000000 0.81884671942092 35.453 > 37 41 Cl 0.41480078671886 0.00000000000000 0.14332571379074 35.453 > 41 42 Cl 0.41480078671886 0.50000000000000 0.14332571379074 35.453 > 41 43 Cl 0.41480078671886 0.00000000000000 0.64332571379074 35.453 > 41 44 Cl 0.41480078671886 0.50000000000000 0.64332571379074 35.453 > 41 45 Cl 0.08519921328114 0.00000000000000 0.14332571379074 35.453 > 45 46 Cl 0.08519921328114 0.50000000000000 0.14332571379074 35.453 > 45 47 Cl 0.08519921328114 0.00000000000000 0.64332571379074 35.453 > 45 48 Cl 0.08519921328114 0.50000000000000 0.64332571379074 35.453 > 45 49 Cl 0.58519921328114 0.00000000000000 0.35667428620926 35.453 > 49 50 Cl 0.58519921328114 0.50000000000000 0.35667428620926 35.453 > 49 51 Cl 0.58519921328114 0.00000000000000 0.85667428620926 35.453 > 49 52 Cl 0.58519921328114 0.50000000000000 0.85667428620926 35.453 > 49 53 Cl 0.91480078671886 0.00000000000000 0.35667428620926 35.453 > 53 54 Cl 0.91480078671886 0.50000000000000 0.35667428620926 35.453 > 53 55 Cl 0.91480078671886 0.00000000000000 0.85667428620926 35.453 > 53 56 Cl 0.91480078671886 0.50000000000000 0.85667428620926 35.453 > 53 57 Cl 0.42121181484350 0.37318036638482 0.40819965177254 35.453 > 57 58 Cl 0.42121181484350 0.87318036638482 0.40819965177254 35.453 > 57 59 Cl 0.42121181484350 0.37318036638482 0.90819965177254 35.453 > 57 60 Cl 0.42121181484350 0.87318036638482 0.90819965177254 35.453 > 57 61 Cl 0.07878818515650 0.12681963361518 0.40819965177254 35.453 > 61 62 Cl 0.07878818515650 0.62681963361518 0.40819965177254 35.453 > 61 63 Cl 0.07878818515650 0.12681963361518 0.90819965177254 35.453 > 61 64 Cl 0.07878818515650 0.62681963361518 0.90819965177254 35.453 > 61 65 Cl 0.57878818515650 0.37318036638482 0.09180034822746 35.453 > 65 66 Cl 0.57878818515650 0.87318036638482 0.09180034822746 35.453 > 65 67 Cl 0.57878818515650 0.37318036638482 0.59180034822746 35.453 > 65 68 Cl 0.57878818515650 0.87318036638482 0.59180034822746 35.453 > 65 69 Cl 0.92121181484350 0.12681963361518 0.09180034822746 35.453 > 69 70 Cl 0.92121181484350 0.62681963361518 0.09180034822746 35.453 > 69 71 Cl 0.92121181484350 0.12681963361518 0.59180034822746 35.453 > 69 72 Cl 0.92121181484350 0.62681963361518 0.59180034822746 35.453 > 69 73 Cl 0.57878818515650 0.12681963361518 0.09180034822746 35.453 > 73 74 Cl 0.57878818515650 0.62681963361518 0.09180034822746 35.453 > 73 75 Cl 0.57878818515650 0.12681963361518 0.59180034822746 35.453 > 73 76 Cl 0.57878818515650 0.62681963361518 0.59180034822746 35.453 > 73 77 Cl 0.92121181484350 0.37318036638482 0.09180034822746 35.453 > 77 78 Cl 0.92121181484350 0.87318036638482 0.09180034822746 35.453 > 77 79 Cl 0.92121181484350 0.37318036638482 0.59180034822746 35.453 > 77 80 Cl 0.92121181484350 0.87318036638482 0.59180034822746 35.453 > 77 81 Cl 0.42121181484350 0.12681963361518 0.40819965177254 35.453 > 81 82 Cl 0.42121181484350 0.62681963361518 0.40819965177254 35.453 > 81 83 Cl 0.42121181484350 0.12681963361518 0.90819965177254 35.453 > 81 84 Cl 0.42121181484350 0.62681963361518 0.90819965177254 35.453 > 81 85 Cl 0.07878818515650 0.37318036638482 0.40819965177254 35.453 > 85 86 Cl 0.07878818515650 0.87318036638482 0.40819965177254 35.453 > 85 87 Cl 0.07878818515650 0.37318036638482 0.90819965177254 35.453 > 85 88 Cl 0.07878818515650 0.87318036638482 0.90819965177254 35.453 > 85 89 Rb 0.75000000000000 0.25000000000000 0.49594237736104 85.468 > 89 90 Rb 0.75000000000000 0.75000000000000 0.49594237736104 85.468 > 89 91 Rb 0.75000000000000 0.25000000000000 0.99594237736104 85.468 > 89 92 Rb 0.75000000000000 0.75000000000000 0.99594237736104 85.468 > 89 93 Rb 0.25000000000000 0.25000000000000 0.00405762263896 85.468 > 93 94 Rb 0.25000000000000 0.75000000000000 0.00405762263896 85.468 > 93 95 Rb 0.25000000000000 0.25000000000000 0.50405762263896 85.468 > 93 96 Rb 0.25000000000000 0.75000000000000 0.50405762263896 85.468 > 93 97 Nb 0.00000000000000 0.39200549458356 0.25000000000000 92.906 > 97 98 Nb 0.00000000000000 0.89200549458356 0.25000000000000 92.906 > 97 99 Nb 0.00000000000000 0.39200549458356 0.75000000000000 92.906 > 97 100 Nb 0.00000000000000 0.89200549458356 0.75000000000000 92.906 > 97 101 Nb 0.50000000000000 0.10799450541644 0.25000000000000 92.906 > 101 102 Nb 0.50000000000000 0.60799450541644 0.25000000000000 92.906 > 101 103 Nb 0.50000000000000 0.10799450541644 0.75000000000000 92.906 > 101 104 Nb 0.50000000000000 0.60799450541644 0.75000000000000 92.906 > 101 105 Nb 0.00000000000000 0.10799450541644 0.25000000000000 92.906 > 105 106 Nb 0.00000000000000 0.60799450541644 0.25000000000000 92.906 > 105 107 Nb 0.00000000000000 0.10799450541644 0.75000000000000 92.906 > 105 108 Nb 0.00000000000000 0.60799450541644 0.75000000000000 92.906 > 105 109 Nb 0.50000000000000 0.39200549458356 0.25000000000000 92.906 > 109 110 Nb 0.50000000000000 0.89200549458356 0.25000000000000 92.906 > 109 111 Nb 0.50000000000000 0.39200549458356 0.75000000000000 92.906 > 109 112 Nb 0.50000000000000 0.89200549458356 0.75000000000000 92.906 > 109 113 Nb 0.85774397831060 0.00000000000000 0.18918240827889 92.906 > 113 114 Nb 0.85774397831060 0.50000000000000 0.18918240827889 92.906 > 113 115 Nb 0.85774397831060 0.00000000000000 0.68918240827889 92.906 > 113 116 Nb 0.85774397831060 0.50000000000000 0.68918240827889 92.906 > 113 117 Nb 0.64225602168940 0.00000000000000 0.18918240827889 92.906 > 117 118 Nb 0.64225602168940 0.50000000000000 0.18918240827889 92.906 > 117 119 Nb 0.64225602168940 0.00000000000000 0.68918240827889 92.906 > 117 120 Nb 0.64225602168940 0.50000000000000 0.68918240827889 92.906 > 117 121 Nb 0.14225602168940 0.00000000000000 0.31081759172111 92.906 > 121 122 Nb 0.14225602168940 0.50000000000000 0.31081759172111 92.906 > 121 123 Nb 0.14225602168940 0.00000000000000 0.81081759172111 92.906 > 121 124 Nb 0.14225602168940 0.50000000000000 0.81081759172111 92.906 > 121 125 Nb 0.35774397831060 0.00000000000000 0.31081759172111 92.906 > 125 126 Nb 0.35774397831060 0.50000000000000 0.31081759172111 92.906 > 125 127 Nb 0.35774397831060 0.00000000000000 0.81081759172111 92.906 > 125 128 Nb 0.35774397831060 0.50000000000000 0.81081759172111 92.906 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.1425579 0.0000000 0.0000000 0.0000000 5.0828814 0.0000000 0.0000000 0.0000000 4.0561015 -------------------------- Born effective charges -------------------------- 1 Cl -2.1468506 0.0000000 0.0000000 0.0000000 -0.9188928 0.3864973 0.0000000 0.1405381 -0.3598145 2 Cl -2.1468506 0.0000000 0.0000000 0.0000000 -0.9188928 -0.3864973 0.0000000 -0.1405381 -0.3598145 3 Cl -2.1468506 0.0000000 0.0000000 0.0000000 -0.9188928 -0.3864973 0.0000000 -0.1405381 -0.3598145 4 Cl -2.1468506 0.0000000 0.0000000 0.0000000 -0.9188928 0.3864973 0.0000000 0.1405381 -0.3598145 5 Cl -1.8233438 0.0000000 0.0000000 0.0000000 -0.2962379 0.0000000 0.0000000 0.0000000 -0.9402376 6 Cl -1.8233438 0.0000000 0.0000000 0.0000000 -0.2962379 0.0000000 0.0000000 0.0000000 -0.9402376 7 Cl -0.5677513 0.0000000 0.4032282 0.0000000 -2.1772556 0.0000000 0.4190353 0.0000000 -0.4554722 8 Cl -0.5677513 0.0000000 -0.4032282 0.0000000 -2.1772556 0.0000000 -0.4190353 0.0000000 -0.4554722 9 Cl -0.5677513 0.0000000 0.4032282 0.0000000 -2.1772556 0.0000000 0.4190353 0.0000000 -0.4554722 10 Cl -0.5677513 0.0000000 -0.4032282 0.0000000 -2.1772556 0.0000000 -0.4190353 0.0000000 -0.4554722 11 Cl -0.3481746 0.0000000 0.0267253 0.0000000 -0.3233313 0.0000000 -0.0764409 0.0000000 -0.4266316 12 Cl -0.3481746 0.0000000 -0.0267253 0.0000000 -0.3233313 0.0000000 0.0764409 0.0000000 -0.4266316 13 Cl -0.3481746 0.0000000 0.0267253 0.0000000 -0.3233313 0.0000000 -0.0764409 0.0000000 -0.4266316 14 Cl -0.3481746 0.0000000 -0.0267253 0.0000000 -0.3233313 0.0000000 0.0764409 0.0000000 -0.4266316 15 Cl -0.3133381 -0.1376302 0.6037534 0.1133209 -0.6475791 0.4107839 -0.0199547 0.5128480 -0.8048721 16 Cl -0.3133381 -0.1376302 -0.6037534 0.1133209 -0.6475791 -0.4107839 0.0199547 -0.5128480 -0.8048721 17 Cl -0.3133381 0.1376302 0.6037534 -0.1133209 -0.6475791 -0.4107839 -0.0199547 -0.5128480 -0.8048721 18 Cl -0.3133381 0.1376302 -0.6037534 -0.1133209 -0.6475791 0.4107839 0.0199547 0.5128480 -0.8048721 19 Cl -0.3133381 -0.1376302 0.6037534 0.1133209 -0.6475791 0.4107839 -0.0199547 0.5128480 -0.8048721 20 Cl -0.3133381 -0.1376302 -0.6037534 0.1133209 -0.6475791 -0.4107839 0.0199547 -0.5128480 -0.8048721 21 Cl -0.3133381 0.1376302 0.6037534 -0.1133209 -0.6475791 -0.4107839 -0.0199547 -0.5128480 -0.8048721 22 Cl -0.3133381 0.1376302 -0.6037534 -0.1133209 -0.6475791 0.4107839 0.0199547 0.5128480 -0.8048721 23 Rb 1.6275479 0.0000000 0.0000000 0.0000000 1.5398185 0.0000000 0.0000000 0.0000000 1.5275547 24 Rb 1.6275479 0.0000000 0.0000000 0.0000000 1.5398185 0.0000000 0.0000000 0.0000000 1.5275547 25 Nb -0.5826135 0.0000000 -0.0376519 0.0000000 2.5351441 0.0000000 -0.5913887 0.0000000 0.9976217 26 Nb -0.5826135 0.0000000 0.0376519 0.0000000 2.5351441 0.0000000 0.5913887 0.0000000 0.9976217 27 Nb -0.5826135 0.0000000 -0.0376519 0.0000000 2.5351441 0.0000000 -0.5913887 0.0000000 0.9976217 28 Nb -0.5826135 0.0000000 0.0376519 0.0000000 2.5351441 0.0000000 0.5913887 0.0000000 0.9976217 29 Nb 4.3699641 0.0000000 0.5672517 0.0000000 1.5577037 0.0000000 0.0317024 0.0000000 1.5603823 30 Nb 4.3699641 0.0000000 -0.5672517 0.0000000 1.5577037 0.0000000 -0.0317024 0.0000000 1.5603823 31 Nb 4.3699641 0.0000000 0.5672517 0.0000000 1.5577037 0.0000000 0.0317024 0.0000000 1.5603823 32 Nb 4.3699641 0.0000000 -0.5672517 0.0000000 1.5577037 0.0000000 -0.0317024 0.0000000 1.5603823 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] Computing fc3[ 57, 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[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000083 (zzz) 0.00000083 (zzz) 0.00000083 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (xz) 0.00000001 (xz) 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 08:36:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:36:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmma (51) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 16.029501490000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.902345500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.721426980000002 Atomic positions (fractional): 1 Cl 0.75000000000000 0.76505743401695 0.51718401996365 35.453 2 Cl 0.75000000000000 0.23494256598305 0.51718401996365 35.453 3 Cl 0.25000000000000 0.76505743401695 0.48281598003635 35.453 4 Cl 0.25000000000000 0.23494256598305 0.48281598003635 35.453 5 Cl 0.75000000000000 0.00000000000000 0.09193438677833 35.453 6 Cl 0.25000000000000 0.00000000000000 0.90806561322167 35.453 7 Cl 0.08426435410084 0.50000000000000 0.36230656115815 35.453 8 Cl 0.41573564589916 0.50000000000000 0.36230656115815 35.453 9 Cl 0.91573564589916 0.50000000000000 0.63769343884185 35.453 10 Cl 0.58426435410084 0.50000000000000 0.63769343884185 35.453 11 Cl 0.41480078671886 0.00000000000000 0.28665142758147 35.453 12 Cl 0.08519921328114 0.00000000000000 0.28665142758147 35.453 13 Cl 0.58519921328114 0.00000000000000 0.71334857241853 35.453 14 Cl 0.91480078671886 0.00000000000000 0.71334857241853 35.453 15 Cl 0.42121181484350 0.74636073276963 0.81639930354508 35.453 16 Cl 0.07878818515650 0.25363926723037 0.81639930354508 35.453 17 Cl 0.57878818515650 0.74636073276963 0.18360069645492 35.453 18 Cl 0.92121181484350 0.25363926723037 0.18360069645492 35.453 19 Cl 0.57878818515650 0.25363926723037 0.18360069645492 35.453 20 Cl 0.92121181484350 0.74636073276963 0.18360069645492 35.453 21 Cl 0.42121181484350 0.25363926723037 0.81639930354508 35.453 22 Cl 0.07878818515650 0.74636073276963 0.81639930354508 35.453 23 Rb 0.75000000000000 0.50000000000000 0.99188475472209 85.468 24 Rb 0.25000000000000 0.50000000000000 0.00811524527791 85.468 25 Nb 0.00000000000000 0.78401098916712 0.50000000000000 92.906 26 Nb 0.50000000000000 0.21598901083288 0.50000000000000 92.906 27 Nb 0.00000000000000 0.21598901083288 0.50000000000000 92.906 28 Nb 0.50000000000000 0.78401098916712 0.50000000000000 92.906 29 Nb 0.85774397831060 0.00000000000000 0.37836481655777 92.906 30 Nb 0.64225602168940 0.00000000000000 0.37836481655777 92.906 31 Nb 0.14225602168940 0.00000000000000 0.62163518344223 92.906 32 Nb 0.35774397831060 0.00000000000000 0.62163518344223 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.029501490000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.804691000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.442853960000004 Atomic positions (fractional): 1 Cl 0.75000000000000 0.38252871700848 0.25859200998182 35.453 > 1 2 Cl 0.75000000000000 0.88252871700848 0.25859200998182 35.453 > 1 3 Cl 0.75000000000000 0.38252871700848 0.75859200998182 35.453 > 1 4 Cl 0.75000000000000 0.88252871700848 0.75859200998182 35.453 > 1 5 Cl 0.75000000000000 0.11747128299152 0.25859200998182 35.453 > 5 6 Cl 0.75000000000000 0.61747128299152 0.25859200998182 35.453 > 5 7 Cl 0.75000000000000 0.11747128299152 0.75859200998182 35.453 > 5 8 Cl 0.75000000000000 0.61747128299152 0.75859200998182 35.453 > 5 9 Cl 0.25000000000000 0.38252871700848 0.24140799001818 35.453 > 9 10 Cl 0.25000000000000 0.88252871700848 0.24140799001818 35.453 > 9 11 Cl 0.25000000000000 0.38252871700848 0.74140799001818 35.453 > 9 12 Cl 0.25000000000000 0.88252871700848 0.74140799001818 35.453 > 9 13 Cl 0.25000000000000 0.11747128299152 0.24140799001818 35.453 > 13 14 Cl 0.25000000000000 0.61747128299152 0.24140799001818 35.453 > 13 15 Cl 0.25000000000000 0.11747128299152 0.74140799001818 35.453 > 13 16 Cl 0.25000000000000 0.61747128299152 0.74140799001818 35.453 > 13 17 Cl 0.75000000000000 0.00000000000000 0.04596719338916 35.453 > 17 18 Cl 0.75000000000000 0.50000000000000 0.04596719338916 35.453 > 17 19 Cl 0.75000000000000 0.00000000000000 0.54596719338916 35.453 > 17 20 Cl 0.75000000000000 0.50000000000000 0.54596719338916 35.453 > 17 21 Cl 0.25000000000000 0.00000000000000 0.45403280661084 35.453 > 21 22 Cl 0.25000000000000 0.50000000000000 0.45403280661084 35.453 > 21 23 Cl 0.25000000000000 0.00000000000000 0.95403280661084 35.453 > 21 24 Cl 0.25000000000000 0.50000000000000 0.95403280661084 35.453 > 21 25 Cl 0.08426435410084 0.25000000000000 0.18115328057908 35.453 > 25 26 Cl 0.08426435410084 0.75000000000000 0.18115328057908 35.453 > 25 27 Cl 0.08426435410084 0.25000000000000 0.68115328057908 35.453 > 25 28 Cl 0.08426435410084 0.75000000000000 0.68115328057908 35.453 > 25 29 Cl 0.41573564589916 0.25000000000000 0.18115328057908 35.453 > 29 30 Cl 0.41573564589916 0.75000000000000 0.18115328057908 35.453 > 29 31 Cl 0.41573564589916 0.25000000000000 0.68115328057908 35.453 > 29 32 Cl 0.41573564589916 0.75000000000000 0.68115328057908 35.453 > 29 33 Cl 0.91573564589916 0.25000000000000 0.31884671942092 35.453 > 33 34 Cl 0.91573564589916 0.75000000000000 0.31884671942092 35.453 > 33 35 Cl 0.91573564589916 0.25000000000000 0.81884671942092 35.453 > 33 36 Cl 0.91573564589916 0.75000000000000 0.81884671942092 35.453 > 33 37 Cl 0.58426435410084 0.25000000000000 0.31884671942092 35.453 > 37 38 Cl 0.58426435410084 0.75000000000000 0.31884671942092 35.453 > 37 39 Cl 0.58426435410084 0.25000000000000 0.81884671942092 35.453 > 37 40 Cl 0.58426435410084 0.75000000000000 0.81884671942092 35.453 > 37 41 Cl 0.41480078671886 0.00000000000000 0.14332571379074 35.453 > 41 42 Cl 0.41480078671886 0.50000000000000 0.14332571379074 35.453 > 41 43 Cl 0.41480078671886 0.00000000000000 0.64332571379074 35.453 > 41 44 Cl 0.41480078671886 0.50000000000000 0.64332571379074 35.453 > 41 45 Cl 0.08519921328114 0.00000000000000 0.14332571379074 35.453 > 45 46 Cl 0.08519921328114 0.50000000000000 0.14332571379074 35.453 > 45 47 Cl 0.08519921328114 0.00000000000000 0.64332571379074 35.453 > 45 48 Cl 0.08519921328114 0.50000000000000 0.64332571379074 35.453 > 45 49 Cl 0.58519921328114 0.00000000000000 0.35667428620926 35.453 > 49 50 Cl 0.58519921328114 0.50000000000000 0.35667428620926 35.453 > 49 51 Cl 0.58519921328114 0.00000000000000 0.85667428620926 35.453 > 49 52 Cl 0.58519921328114 0.50000000000000 0.85667428620926 35.453 > 49 53 Cl 0.91480078671886 0.00000000000000 0.35667428620926 35.453 > 53 54 Cl 0.91480078671886 0.50000000000000 0.35667428620926 35.453 > 53 55 Cl 0.91480078671886 0.00000000000000 0.85667428620926 35.453 > 53 56 Cl 0.91480078671886 0.50000000000000 0.85667428620926 35.453 > 53 57 Cl 0.42121181484350 0.37318036638482 0.40819965177254 35.453 > 57 58 Cl 0.42121181484350 0.87318036638482 0.40819965177254 35.453 > 57 59 Cl 0.42121181484350 0.37318036638482 0.90819965177254 35.453 > 57 60 Cl 0.42121181484350 0.87318036638482 0.90819965177254 35.453 > 57 61 Cl 0.07878818515650 0.12681963361518 0.40819965177254 35.453 > 61 62 Cl 0.07878818515650 0.62681963361518 0.40819965177254 35.453 > 61 63 Cl 0.07878818515650 0.12681963361518 0.90819965177254 35.453 > 61 64 Cl 0.07878818515650 0.62681963361518 0.90819965177254 35.453 > 61 65 Cl 0.57878818515650 0.37318036638482 0.09180034822746 35.453 > 65 66 Cl 0.57878818515650 0.87318036638482 0.09180034822746 35.453 > 65 67 Cl 0.57878818515650 0.37318036638482 0.59180034822746 35.453 > 65 68 Cl 0.57878818515650 0.87318036638482 0.59180034822746 35.453 > 65 69 Cl 0.92121181484350 0.12681963361518 0.09180034822746 35.453 > 69 70 Cl 0.92121181484350 0.62681963361518 0.09180034822746 35.453 > 69 71 Cl 0.92121181484350 0.12681963361518 0.59180034822746 35.453 > 69 72 Cl 0.92121181484350 0.62681963361518 0.59180034822746 35.453 > 69 73 Cl 0.57878818515650 0.12681963361518 0.09180034822746 35.453 > 73 74 Cl 0.57878818515650 0.62681963361518 0.09180034822746 35.453 > 73 75 Cl 0.57878818515650 0.12681963361518 0.59180034822746 35.453 > 73 76 Cl 0.57878818515650 0.62681963361518 0.59180034822746 35.453 > 73 77 Cl 0.92121181484350 0.37318036638482 0.09180034822746 35.453 > 77 78 Cl 0.92121181484350 0.87318036638482 0.09180034822746 35.453 > 77 79 Cl 0.92121181484350 0.37318036638482 0.59180034822746 35.453 > 77 80 Cl 0.92121181484350 0.87318036638482 0.59180034822746 35.453 > 77 81 Cl 0.42121181484350 0.12681963361518 0.40819965177254 35.453 > 81 82 Cl 0.42121181484350 0.62681963361518 0.40819965177254 35.453 > 81 83 Cl 0.42121181484350 0.12681963361518 0.90819965177254 35.453 > 81 84 Cl 0.42121181484350 0.62681963361518 0.90819965177254 35.453 > 81 85 Cl 0.07878818515650 0.37318036638482 0.40819965177254 35.453 > 85 86 Cl 0.07878818515650 0.87318036638482 0.40819965177254 35.453 > 85 87 Cl 0.07878818515650 0.37318036638482 0.90819965177254 35.453 > 85 88 Cl 0.07878818515650 0.87318036638482 0.90819965177254 35.453 > 85 89 Rb 0.75000000000000 0.25000000000000 0.49594237736104 85.468 > 89 90 Rb 0.75000000000000 0.75000000000000 0.49594237736104 85.468 > 89 91 Rb 0.75000000000000 0.25000000000000 0.99594237736104 85.468 > 89 92 Rb 0.75000000000000 0.75000000000000 0.99594237736104 85.468 > 89 93 Rb 0.25000000000000 0.25000000000000 0.00405762263896 85.468 > 93 94 Rb 0.25000000000000 0.75000000000000 0.00405762263896 85.468 > 93 95 Rb 0.25000000000000 0.25000000000000 0.50405762263896 85.468 > 93 96 Rb 0.25000000000000 0.75000000000000 0.50405762263896 85.468 > 93 97 Nb 0.00000000000000 0.39200549458356 0.25000000000000 92.906 > 97 98 Nb 0.00000000000000 0.89200549458356 0.25000000000000 92.906 > 97 99 Nb 0.00000000000000 0.39200549458356 0.75000000000000 92.906 > 97 100 Nb 0.00000000000000 0.89200549458356 0.75000000000000 92.906 > 97 101 Nb 0.50000000000000 0.10799450541644 0.25000000000000 92.906 > 101 102 Nb 0.50000000000000 0.60799450541644 0.25000000000000 92.906 > 101 103 Nb 0.50000000000000 0.10799450541644 0.75000000000000 92.906 > 101 104 Nb 0.50000000000000 0.60799450541644 0.75000000000000 92.906 > 101 105 Nb 0.00000000000000 0.10799450541644 0.25000000000000 92.906 > 105 106 Nb 0.00000000000000 0.60799450541644 0.25000000000000 92.906 > 105 107 Nb 0.00000000000000 0.10799450541644 0.75000000000000 92.906 > 105 108 Nb 0.00000000000000 0.60799450541644 0.75000000000000 92.906 > 105 109 Nb 0.50000000000000 0.39200549458356 0.25000000000000 92.906 > 109 110 Nb 0.50000000000000 0.89200549458356 0.25000000000000 92.906 > 109 111 Nb 0.50000000000000 0.39200549458356 0.75000000000000 92.906 > 109 112 Nb 0.50000000000000 0.89200549458356 0.75000000000000 92.906 > 109 113 Nb 0.85774397831060 0.00000000000000 0.18918240827889 92.906 > 113 114 Nb 0.85774397831060 0.50000000000000 0.18918240827889 92.906 > 113 115 Nb 0.85774397831060 0.00000000000000 0.68918240827889 92.906 > 113 116 Nb 0.85774397831060 0.50000000000000 0.68918240827889 92.906 > 113 117 Nb 0.64225602168940 0.00000000000000 0.18918240827889 92.906 > 117 118 Nb 0.64225602168940 0.50000000000000 0.18918240827889 92.906 > 117 119 Nb 0.64225602168940 0.00000000000000 0.68918240827889 92.906 > 117 120 Nb 0.64225602168940 0.50000000000000 0.68918240827889 92.906 > 117 121 Nb 0.14225602168940 0.00000000000000 0.31081759172111 92.906 > 121 122 Nb 0.14225602168940 0.50000000000000 0.31081759172111 92.906 > 121 123 Nb 0.14225602168940 0.00000000000000 0.81081759172111 92.906 > 121 124 Nb 0.14225602168940 0.50000000000000 0.81081759172111 92.906 > 121 125 Nb 0.35774397831060 0.00000000000000 0.31081759172111 92.906 > 125 126 Nb 0.35774397831060 0.50000000000000 0.31081759172111 92.906 > 125 127 Nb 0.35774397831060 0.00000000000000 0.81081759172111 92.906 > 125 128 Nb 0.35774397831060 0.50000000000000 0.81081759172111 92.906 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.1425579 0.0000000 0.0000000 0.0000000 5.0828814 0.0000000 0.0000000 0.0000000 4.0561015 -------------------------- Born effective charges -------------------------- 1 Cl -2.1468506 0.0000000 0.0000000 0.0000000 -0.9188928 0.3864973 0.0000000 0.1405381 -0.3598145 2 Cl -2.1468506 0.0000000 0.0000000 0.0000000 -0.9188928 -0.3864973 0.0000000 -0.1405381 -0.3598145 3 Cl -2.1468506 0.0000000 0.0000000 0.0000000 -0.9188928 -0.3864973 0.0000000 -0.1405381 -0.3598145 4 Cl -2.1468506 0.0000000 0.0000000 0.0000000 -0.9188928 0.3864973 0.0000000 0.1405381 -0.3598145 5 Cl -1.8233438 0.0000000 0.0000000 0.0000000 -0.2962379 0.0000000 0.0000000 0.0000000 -0.9402376 6 Cl -1.8233438 0.0000000 0.0000000 0.0000000 -0.2962379 0.0000000 0.0000000 0.0000000 -0.9402376 7 Cl -0.5677513 0.0000000 0.4032282 0.0000000 -2.1772556 0.0000000 0.4190353 0.0000000 -0.4554722 8 Cl -0.5677513 0.0000000 -0.4032282 0.0000000 -2.1772556 0.0000000 -0.4190353 0.0000000 -0.4554722 9 Cl -0.5677513 0.0000000 0.4032282 0.0000000 -2.1772556 0.0000000 0.4190353 0.0000000 -0.4554722 10 Cl -0.5677513 0.0000000 -0.4032282 0.0000000 -2.1772556 0.0000000 -0.4190353 0.0000000 -0.4554722 11 Cl -0.3481746 0.0000000 0.0267253 0.0000000 -0.3233313 0.0000000 -0.0764409 0.0000000 -0.4266316 12 Cl -0.3481746 0.0000000 -0.0267253 0.0000000 -0.3233313 0.0000000 0.0764409 0.0000000 -0.4266316 13 Cl -0.3481746 0.0000000 0.0267253 0.0000000 -0.3233313 0.0000000 -0.0764409 0.0000000 -0.4266316 14 Cl -0.3481746 0.0000000 -0.0267253 0.0000000 -0.3233313 0.0000000 0.0764409 0.0000000 -0.4266316 15 Cl -0.3133381 -0.1376302 0.6037534 0.1133209 -0.6475791 0.4107839 -0.0199547 0.5128480 -0.8048721 16 Cl -0.3133381 -0.1376302 -0.6037534 0.1133209 -0.6475791 -0.4107839 0.0199547 -0.5128480 -0.8048721 17 Cl -0.3133381 0.1376302 0.6037534 -0.1133209 -0.6475791 -0.4107839 -0.0199547 -0.5128480 -0.8048721 18 Cl -0.3133381 0.1376302 -0.6037534 -0.1133209 -0.6475791 0.4107839 0.0199547 0.5128480 -0.8048721 19 Cl -0.3133381 -0.1376302 0.6037534 0.1133209 -0.6475791 0.4107839 -0.0199547 0.5128480 -0.8048721 20 Cl -0.3133381 -0.1376302 -0.6037534 0.1133209 -0.6475791 -0.4107839 0.0199547 -0.5128480 -0.8048721 21 Cl -0.3133381 0.1376302 0.6037534 -0.1133209 -0.6475791 -0.4107839 -0.0199547 -0.5128480 -0.8048721 22 Cl -0.3133381 0.1376302 -0.6037534 -0.1133209 -0.6475791 0.4107839 0.0199547 0.5128480 -0.8048721 23 Rb 1.6275479 0.0000000 0.0000000 0.0000000 1.5398185 0.0000000 0.0000000 0.0000000 1.5275547 24 Rb 1.6275479 0.0000000 0.0000000 0.0000000 1.5398185 0.0000000 0.0000000 0.0000000 1.5275547 25 Nb -0.5826135 0.0000000 -0.0376519 0.0000000 2.5351441 0.0000000 -0.5913887 0.0000000 0.9976217 26 Nb -0.5826135 0.0000000 0.0376519 0.0000000 2.5351441 0.0000000 0.5913887 0.0000000 0.9976217 27 Nb -0.5826135 0.0000000 -0.0376519 0.0000000 2.5351441 0.0000000 -0.5913887 0.0000000 0.9976217 28 Nb -0.5826135 0.0000000 0.0376519 0.0000000 2.5351441 0.0000000 0.5913887 0.0000000 0.9976217 29 Nb 4.3699641 0.0000000 0.5672517 0.0000000 1.5577037 0.0000000 0.0317024 0.0000000 1.5603823 30 Nb 4.3699641 0.0000000 -0.5672517 0.0000000 1.5577037 0.0000000 -0.0317024 0.0000000 1.5603823 31 Nb 4.3699641 0.0000000 0.5672517 0.0000000 1.5577037 0.0000000 0.0317024 0.0000000 1.5603823 32 Nb 4.3699641 0.0000000 -0.5672517 0.0000000 1.5577037 0.0000000 -0.0317024 0.0000000 1.5603823 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000083 (zzz) 0.00000083 (zzz) 0.00000083 (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 ... [ 3 7 7 ] 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: 0.46, Number of G-points: 295, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.928 ( 0.000 0.000 0.000) 0.000 0.968 ( 0.000 0.000 0.000) 0.000 1.077 ( 0.000 0.000 0.000) 0.000 1.223 ( 0.000 0.000 0.000) 0.000 1.368 ( 0.000 0.000 0.000) 0.000 1.397 ( 0.000 0.000 0.000) 0.000 1.609 ( 0.000 0.000 0.000) 0.000 1.640 ( 0.000 0.000 0.000) 0.000 1.650 ( 0.000 0.000 0.000) 0.000 2.114 ( 0.000 0.000 0.000) 0.000 2.263 ( 0.000 0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.771 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 2.890 ( 0.000 0.000 0.000) 0.000 2.967 ( 0.000 0.000 0.000) 0.000 3.148 ( 0.000 0.000 0.000) 0.000 3.315 ( 0.000 0.000 0.000) 0.000 3.458 ( 0.000 0.000 0.000) 0.000 3.558 ( 0.000 0.000 0.000) 0.000 3.754 ( 0.000 0.000 0.000) 0.000 3.961 ( 0.000 0.000 0.000) 0.000 4.042 ( 0.000 0.000 0.000) 0.000 4.096 ( 0.000 0.000 0.000) 0.000 4.110 ( 0.000 0.000 0.000) 0.000 4.151 ( 0.000 0.000 0.000) 0.000 4.308 ( 0.000 0.000 0.000) 0.000 4.466 ( 0.000 0.000 0.000) 0.000 4.517 ( 0.000 0.000 0.000) 0.000 4.623 ( 0.000 0.000 0.000) 0.000 4.713 ( 0.000 0.000 0.000) 0.000 4.714 ( 0.000 0.000 0.000) 0.000 4.840 ( 0.000 0.000 0.000) 0.000 4.979 ( 0.000 0.000 0.000) 0.000 4.987 ( 0.000 0.000 0.000) 0.000 5.103 ( 0.000 0.000 0.000) 0.000 5.111 ( 0.000 0.000 0.000) 0.000 5.214 ( 0.000 0.000 0.000) 0.000 5.339 ( 0.000 0.000 0.000) 0.000 5.461 ( 0.000 0.000 0.000) 0.000 5.467 ( 0.000 0.000 0.000) 0.000 5.911 ( 0.000 0.000 0.000) 0.000 6.098 ( 0.000 0.000 0.000) 0.000 6.167 ( 0.000 0.000 0.000) 0.000 6.267 ( 0.000 0.000 0.000) 0.000 6.336 ( 0.000 0.000 0.000) 0.000 6.347 ( 0.000 0.000 0.000) 0.000 6.538 ( 0.000 0.000 0.000) 0.000 6.741 ( 0.000 0.000 0.000) 0.000 6.750 ( 0.000 0.000 0.000) 0.000 6.753 ( 0.000 0.000 0.000) 0.000 6.838 ( 0.000 0.000 0.000) 0.000 6.844 ( 0.000 0.000 0.000) 0.000 7.074 ( 0.000 0.000 0.000) 0.000 7.214 ( 0.000 0.000 0.000) 0.000 7.233 ( 0.000 0.000 0.000) 0.000 7.330 ( 0.000 0.000 0.000) 0.000 7.337 ( 0.000 0.000 0.000) 0.000 7.391 ( 0.000 0.000 0.000) 0.000 7.418 ( 0.000 0.000 0.000) 0.000 7.457 ( 0.000 0.000 0.000) 0.000 7.568 ( 0.000 0.000 0.000) 0.000 7.812 ( 0.000 0.000 0.000) 0.000 7.860 ( 0.000 0.000 0.000) 0.000 7.876 ( 0.000 0.000 0.000) 0.000 8.020 ( 0.000 0.000 0.000) 0.000 8.085 ( 0.000 0.000 0.000) 0.000 8.144 ( 0.000 0.000 0.000) 0.000 8.184 ( 0.000 0.000 0.000) 0.000 8.225 ( 0.000 0.000 0.000) 0.000 8.294 ( 0.000 0.000 0.000) 0.000 8.478 ( 0.000 0.000 0.000) 0.000 8.581 ( 0.000 0.000 0.000) 0.000 8.601 ( 0.000 0.000 0.000) 0.000 8.899 ( 0.000 0.000 0.000) 0.000 8.964 ( 0.000 0.000 0.000) 0.000 9.091 ( 0.000 0.000 0.000) 0.000 9.094 ( 0.000 0.000 0.000) 0.000 9.336 ( 0.000 0.000 0.000) 0.000 9.593 ( 0.000 0.000 0.000) 0.000 9.655 ( 0.000 0.000 0.000) 0.000 9.841 ( 0.000 0.000 0.000) 0.000 9.890 ( 0.000 0.000 0.000) 0.000 9.937 ( 0.000 0.000 0.000) 0.000 10.132 ( 0.000 0.000 0.000) 0.000 10.140 ( 0.000 0.000 0.000) 0.000 10.183 ( 0.000 0.000 0.000) 0.000 10.261 ( 0.000 0.000 0.000) 0.000 10.452 ( 0.000 0.000 0.000) 0.000 10.964 ( 0.000 0.000 0.000) 0.000 11.034 ( 0.000 0.000 0.000) 0.000 11.248 ( 0.000 0.000 0.000) 0.000 11.405 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( 16.888 0.000 0.000) 16.888 0.530 ( 24.649 0.000 0.000) 24.649 0.683 ( -11.091 0.000 0.000) 11.091 0.914 ( 10.926 0.000 0.000) 10.926 0.957 ( -0.896 0.000 0.000) 0.896 0.999 ( -19.254 0.000 0.000) 19.254 1.008 ( 21.419 0.000 0.000) 21.419 1.361 ( 0.758 0.000 0.000) 0.758 1.384 ( -1.107 0.000 0.000) 1.107 1.565 ( -12.285 0.000 0.000) 12.285 1.770 ( 3.223 0.000 0.000) 3.223 1.997 ( 26.519 0.000 0.000) 26.519 2.002 ( -23.386 0.000 0.000) 23.386 2.343 ( 13.254 0.000 0.000) 13.254 2.352 ( 12.886 0.000 0.000) 12.886 2.555 ( -25.125 0.000 0.000) 25.125 2.563 ( -12.024 0.000 0.000) 12.024 2.765 ( -19.817 0.000 0.000) 19.817 3.109 ( 7.884 0.000 0.000) 7.884 3.234 ( 15.288 0.000 0.000) 15.288 3.257 ( -5.359 0.000 0.000) 5.359 3.479 ( -7.849 0.000 0.000) 7.849 3.749 ( 16.286 0.000 0.000) 16.286 3.938 ( 7.759 0.000 0.000) 7.759 3.968 ( 0.607 0.000 0.000) 0.607 3.988 ( -6.225 0.000 0.000) 6.225 4.132 ( 2.616 0.000 0.000) 2.616 4.133 ( 7.248 0.000 0.000) 7.248 4.153 ( 0.259 0.000 0.000) 0.259 4.322 ( 2.764 0.000 0.000) 2.764 4.396 ( -10.942 0.000 0.000) 10.942 4.496 ( -13.138 0.000 0.000) 13.138 4.518 ( 0.832 0.000 0.000) 0.832 4.568 ( -5.433 0.000 0.000) 5.433 4.765 ( 10.132 0.000 0.000) 10.132 4.896 ( -0.915 0.000 0.000) 0.915 5.043 ( 2.151 0.000 0.000) 2.151 5.051 ( -1.664 0.000 0.000) 1.664 5.147 ( 0.402 0.000 0.000) 0.402 5.154 ( 10.080 0.000 0.000) 10.080 5.156 ( -3.207 0.000 0.000) 3.207 5.308 ( -4.037 0.000 0.000) 4.037 5.448 ( -0.792 0.000 0.000) 0.792 5.452 ( -0.689 0.000 0.000) 0.689 5.958 ( 2.477 0.000 0.000) 2.477 6.036 ( -4.476 0.000 0.000) 4.476 6.208 ( 3.436 0.000 0.000) 3.436 6.287 ( 1.783 0.000 0.000) 1.783 6.291 ( -3.834 0.000 0.000) 3.834 6.328 ( -1.744 0.000 0.000) 1.744 6.598 ( 4.846 0.000 0.000) 4.846 6.704 ( -4.484 0.000 0.000) 4.484 6.763 ( 1.992 0.000 0.000) 1.992 6.774 ( 2.213 0.000 0.000) 2.213 6.811 ( -2.228 0.000 0.000) 2.228 6.834 ( -3.292 0.000 0.000) 3.292 7.104 ( 2.587 0.000 0.000) 2.587 7.169 ( -3.306 0.000 0.000) 3.306 7.281 ( 4.034 0.000 0.000) 4.034 7.357 ( 1.719 0.000 0.000) 1.719 7.372 ( -3.940 0.000 0.000) 3.940 7.384 ( -0.784 0.000 0.000) 0.784 7.419 ( 6.138 0.000 0.000) 6.138 7.530 ( -3.769 0.000 0.000) 3.769 7.816 ( 0.389 0.000 0.000) 0.389 7.831 ( -1.169 0.000 0.000) 1.169 7.927 ( 3.112 0.000 0.000) 3.112 7.990 ( -2.589 0.000 0.000) 2.589 8.103 ( 1.550 0.000 0.000) 1.550 8.136 ( -1.152 0.000 0.000) 1.152 8.160 ( -0.204 0.000 0.000) 0.204 8.169 ( -0.867 0.000 0.000) 0.867 8.245 ( 1.405 0.000 0.000) 1.405 8.276 ( -1.575 0.000 0.000) 1.575 8.509 ( 2.689 0.000 0.000) 2.689 8.570 ( -2.674 0.000 0.000) 2.674 8.650 ( 5.919 0.000 0.000) 5.919 8.795 ( -7.288 0.000 0.000) 7.288 8.997 ( 2.801 0.000 0.000) 2.801 9.061 ( -2.835 0.000 0.000) 2.835 9.180 ( 5.857 0.000 0.000) 5.857 9.289 ( -4.159 0.000 0.000) 4.159 9.625 ( 1.159 0.000 0.000) 1.159 9.647 ( -0.791 0.000 0.000) 0.791 9.898 ( 5.071 0.000 0.000) 5.071 9.901 ( 1.003 0.000 0.000) 1.003 9.925 ( -1.067 0.000 0.000) 1.067 10.028 ( -6.814 0.000 0.000) 6.814 10.152 ( 0.847 0.000 0.000) 0.847 10.172 ( -0.928 0.000 0.000) 0.928 10.342 ( 4.820 0.000 0.000) 4.820 10.423 ( -2.753 0.000 0.000) 2.753 10.979 ( 1.237 0.000 0.000) 1.237 11.012 ( -1.691 0.000 0.000) 1.691 11.294 ( 3.679 0.000 0.000) 3.679 11.370 ( -3.093 0.000 0.000) 3.093 ======================= Grid point 3 (3/32) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.251 ( 0.000 13.833 0.000) 13.833 0.526 ( 0.000 24.883 0.000) 24.883 0.870 ( 0.000 37.092 0.000) 37.092 0.926 ( 0.000 1.612 0.000) 1.612 0.957 ( 0.000 -0.833 0.000) 0.833 1.154 ( 0.000 7.664 0.000) 7.664 1.276 ( 0.000 4.361 0.000) 4.361 1.476 ( 0.000 5.724 0.000) 5.724 1.615 ( 0.000 3.529 0.000) 3.529 1.634 ( 0.000 -0.497 0.000) 0.497 1.687 ( 0.000 5.783 0.000) 5.783 1.747 ( 0.000 12.479 0.000) 12.479 1.933 ( 0.000 -12.170 0.000) 12.170 2.150 ( 0.000 -9.250 0.000) 9.250 2.532 ( 0.000 7.718 0.000) 7.718 2.765 ( 0.000 -3.061 0.000) 3.061 2.906 ( 0.000 1.740 0.000) 1.740 2.981 ( 0.000 1.197 0.000) 1.197 2.989 ( 0.000 7.876 0.000) 7.876 3.118 ( 0.000 -2.070 0.000) 2.070 3.352 ( 0.000 3.801 0.000) 3.801 3.454 ( 0.000 -6.581 0.000) 6.581 3.460 ( 0.000 -0.107 0.000) 0.107 3.716 ( 0.000 -2.712 0.000) 2.712 3.959 ( 0.000 0.106 0.000) 0.106 3.987 ( 0.000 -6.975 0.000) 6.975 4.122 ( 0.000 5.946 0.000) 5.946 4.172 ( 0.000 4.576 0.000) 4.576 4.219 ( 0.000 1.666 0.000) 1.666 4.370 ( 0.000 4.190 0.000) 4.190 4.455 ( 0.000 -4.891 0.000) 4.891 4.473 ( 0.000 0.895 0.000) 0.895 4.599 ( 0.000 -6.174 0.000) 6.174 4.674 ( 0.000 1.364 0.000) 1.364 4.703 ( 0.000 -1.041 0.000) 1.041 4.826 ( 0.000 -0.863 0.000) 0.863 4.946 ( 0.000 -3.879 0.000) 3.879 5.046 ( 0.000 4.623 0.000) 4.623 5.062 ( 0.000 -2.494 0.000) 2.494 5.155 ( 0.000 3.104 0.000) 3.104 5.189 ( 0.000 -2.304 0.000) 2.304 5.253 ( 0.000 -7.607 0.000) 7.607 5.431 ( 0.000 -2.410 0.000) 2.410 5.487 ( 0.000 1.824 0.000) 1.824 5.922 ( 0.000 0.807 0.000) 0.807 6.113 ( 0.000 1.134 0.000) 1.134 6.158 ( 0.000 -1.373 0.000) 1.373 6.270 ( 0.000 0.270 0.000) 0.270 6.302 ( 0.000 -1.509 0.000) 1.509 6.347 ( 0.000 -2.458 0.000) 2.458 6.493 ( 0.000 -3.678 0.000) 3.678 6.665 ( 0.000 -8.240 0.000) 8.240 6.692 ( 0.000 -1.279 0.000) 1.279 6.732 ( 0.000 0.448 0.000) 0.448 6.840 ( 0.000 5.529 0.000) 5.529 7.052 ( 0.000 9.252 0.000) 9.252 7.075 ( 0.000 -5.427 0.000) 5.427 7.182 ( 0.000 -3.039 0.000) 3.039 7.234 ( 0.000 -1.360 0.000) 1.360 7.330 ( 0.000 0.089 0.000) 0.089 7.365 ( 0.000 2.353 0.000) 2.353 7.376 ( 0.000 -3.845 0.000) 3.845 7.444 ( 0.000 -1.148 0.000) 1.148 7.569 ( 0.000 0.195 0.000) 0.195 7.599 ( 0.000 2.381 0.000) 2.381 7.800 ( 0.000 -0.932 0.000) 0.932 7.920 ( 0.000 4.140 0.000) 4.140 7.946 ( 0.000 1.574 0.000) 1.574 8.000 ( 0.000 -6.904 0.000) 6.904 8.037 ( 0.000 1.510 0.000) 1.510 8.174 ( 0.000 -0.688 0.000) 0.688 8.177 ( 0.000 2.634 0.000) 2.634 8.204 ( 0.000 -0.447 0.000) 0.447 8.283 ( 0.000 -0.996 0.000) 0.996 8.566 ( 0.000 5.711 0.000) 5.711 8.567 ( 0.000 -1.091 0.000) 1.091 8.833 ( 0.000 -4.860 0.000) 4.860 8.864 ( 0.000 -2.600 0.000) 2.600 8.990 ( 0.000 2.543 0.000) 2.543 9.114 ( 0.000 2.176 0.000) 2.176 9.166 ( 0.000 5.496 0.000) 5.496 9.338 ( 0.000 0.237 0.000) 0.237 9.582 ( 0.000 -0.933 0.000) 0.933 9.642 ( 0.000 -1.158 0.000) 1.158 9.792 ( 0.000 -2.668 0.000) 2.668 9.907 ( 0.000 -2.552 0.000) 2.552 9.959 ( 0.000 4.459 0.000) 4.459 10.076 ( 0.000 -5.724 0.000) 5.724 10.125 ( 0.000 -5.206 0.000) 5.206 10.299 ( 0.000 3.208 0.000) 3.208 10.355 ( 0.000 3.170 0.000) 3.170 10.503 ( 0.000 4.359 0.000) 4.359 10.941 ( 0.000 -2.157 0.000) 2.157 11.018 ( 0.000 -1.474 0.000) 1.474 11.220 ( 0.000 -2.638 0.000) 2.638 11.391 ( 0.000 -1.207 0.000) 1.207 ======================= Grid point 4 (4/32) ======================= q-point: ( 0.33 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 14.740 10.463 0.000) 18.076 0.693 ( 8.370 15.554 0.000) 17.663 0.837 ( -9.940 8.883 0.000) 13.331 0.949 ( -0.869 -0.477 0.000) 0.991 0.949 ( -0.920 2.042 0.000) 2.240 1.104 ( -15.698 8.122 0.000) 17.674 1.237 ( 24.149 19.910 0.000) 31.299 1.426 ( -0.803 4.955 0.000) 5.019 1.516 ( -1.913 11.517 0.000) 11.675 1.663 ( -6.059 7.705 0.000) 9.802 1.727 ( 4.500 -2.596 0.000) 5.195 1.971 ( -14.845 0.193 0.000) 14.846 2.018 ( 23.172 2.025 0.000) 23.260 2.239 ( 5.834 -7.198 0.000) 9.266 2.374 ( 7.463 1.457 0.000) 7.604 2.575 ( -9.618 -0.137 0.000) 9.619 2.695 ( -19.502 9.546 0.000) 21.712 2.775 ( -20.794 0.085 0.000) 20.794 3.104 ( 9.708 -0.593 0.000) 9.726 3.220 ( 8.442 -1.035 0.000) 8.505 3.298 ( -1.300 3.948 0.000) 4.156 3.419 ( -3.845 -3.124 0.000) 4.954 3.706 ( 11.833 -3.556 0.000) 12.356 3.828 ( 1.139 -5.882 0.000) 5.991 3.979 ( 5.659 -6.830 0.000) 8.870 3.995 ( 4.441 1.920 0.000) 4.839 4.109 ( -3.333 5.345 0.000) 6.299 4.134 ( -4.592 -0.497 0.000) 4.619 4.264 ( 4.506 3.524 0.000) 5.720 4.362 ( -0.526 2.179 0.000) 2.241 4.422 ( -5.003 3.211 0.000) 5.945 4.487 ( -7.880 -0.734 0.000) 7.914 4.528 ( 3.993 0.540 0.000) 4.029 4.600 ( -4.493 3.340 0.000) 5.599 4.733 ( 6.402 -2.425 0.000) 6.846 4.835 ( -1.639 -5.685 0.000) 5.917 5.008 ( 1.879 -2.688 0.000) 3.280 5.011 ( -1.661 -2.705 0.000) 3.174 5.118 ( 2.770 -0.753 0.000) 2.871 5.134 ( -2.012 -2.010 0.000) 2.844 5.206 ( 3.580 2.019 0.000) 4.110 5.261 ( -0.687 -4.702 0.000) 4.752 5.430 ( 0.184 -1.362 0.000) 1.374 5.457 ( -2.264 1.464 0.000) 2.696 5.952 ( 2.689 -0.252 0.000) 2.701 6.036 ( -5.031 -0.267 0.000) 5.038 6.201 ( 2.982 -0.843 0.000) 3.098 6.267 ( -2.947 -1.523 0.000) 3.318 6.288 ( 1.632 -0.095 0.000) 1.635 6.331 ( -2.013 -1.154 0.000) 2.321 6.549 ( 4.150 -4.188 0.000) 5.896 6.629 ( -3.144 -6.191 0.000) 6.944 6.709 ( 1.453 -1.345 0.000) 1.980 6.737 ( -0.701 -1.353 0.000) 1.524 6.883 ( 3.919 6.494 0.000) 7.585 6.984 ( -5.133 8.082 0.000) 9.575 7.072 ( 1.617 -3.223 0.000) 3.606 7.135 ( -3.601 -3.204 0.000) 4.820 7.213 ( 2.998 -3.673 0.000) 4.741 7.299 ( -4.256 -3.725 0.000) 5.656 7.388 ( 3.577 -0.484 0.000) 3.609 7.414 ( 1.057 1.227 0.000) 1.619 7.507 ( 1.430 5.442 0.000) 5.627 7.547 ( -2.014 1.903 0.000) 2.770 7.796 ( 6.136 -6.300 0.000) 8.794 7.807 ( 0.678 -0.528 0.000) 0.859 7.878 ( 1.173 -1.699 0.000) 2.065 7.964 ( -3.552 -5.899 0.000) 6.886 8.018 ( 2.680 -0.503 0.000) 2.727 8.039 ( 0.061 -0.499 0.000) 0.503 8.164 ( -0.009 0.239 0.000) 0.239 8.172 ( -0.457 1.929 0.000) 1.983 8.233 ( 1.766 -0.557 0.000) 1.852 8.267 ( -1.408 -0.799 0.000) 1.619 8.580 ( 1.045 3.771 0.000) 3.913 8.584 ( 1.049 -0.646 0.000) 1.232 8.772 ( -3.371 4.323 0.000) 5.482 8.786 ( -3.236 -1.013 0.000) 3.390 9.025 ( 3.023 2.822 0.000) 4.136 9.094 ( -2.848 3.136 0.000) 4.236 9.196 ( 3.403 1.772 0.000) 3.837 9.278 ( -3.978 -0.097 0.000) 3.980 9.611 ( 1.530 -1.122 0.000) 1.897 9.635 ( -0.740 -1.079 0.000) 1.308 9.828 ( 2.814 -2.893 0.000) 4.036 9.882 ( -2.084 -2.744 0.000) 3.446 9.999 ( 3.984 5.199 0.000) 6.551 10.088 ( 0.820 -5.064 0.000) 5.130 10.113 ( -1.041 -5.347 0.000) 5.447 10.132 ( -8.467 5.561 0.000) 10.130 10.406 ( 3.753 5.049 0.000) 6.291 10.476 ( -2.536 4.482 0.000) 5.150 10.956 ( 1.311 -2.126 0.000) 2.498 10.992 ( -1.902 -1.858 0.000) 2.659 11.271 ( 4.068 -2.068 0.000) 4.563 11.354 ( -3.324 -1.440 0.000) 3.623 ======================= Grid point 6 (5/32) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 0.000 16.954 0.000) 16.954 0.912 ( 0.000 -0.505 0.000) 0.505 0.942 ( 0.000 -0.551 0.000) 0.551 1.014 ( 0.000 21.730 0.000) 21.730 1.372 ( 0.000 4.381 0.000) 4.381 1.396 ( 0.000 15.394 0.000) 15.394 1.470 ( 0.000 14.220 0.000) 14.220 1.523 ( 0.000 0.254 0.000) 0.254 1.619 ( 0.000 -1.056 0.000) 1.056 1.710 ( 0.000 -8.825 0.000) 8.825 1.770 ( 0.000 8.302 0.000) 8.302 1.884 ( 0.000 18.200 0.000) 18.200 1.913 ( 0.000 -12.787 0.000) 12.787 2.158 ( 0.000 23.527 0.000) 23.527 2.566 ( 0.000 -15.353 0.000) 15.353 2.644 ( 0.000 2.824 0.000) 2.824 2.947 ( 0.000 1.995 0.000) 1.995 3.008 ( 0.000 1.003 0.000) 1.003 3.018 ( 0.000 -8.753 0.000) 8.753 3.144 ( 0.000 6.142 0.000) 6.142 3.456 ( 0.000 7.896 0.000) 7.896 3.459 ( 0.000 0.039 0.000) 0.039 3.476 ( 0.000 7.565 0.000) 7.565 3.667 ( 0.000 -1.639 0.000) 1.639 3.861 ( 0.000 -4.499 0.000) 4.499 3.980 ( 0.000 2.343 0.000) 2.343 4.157 ( 0.000 -5.527 0.000) 5.527 4.187 ( 0.000 -3.926 0.000) 3.926 4.196 ( 0.000 -3.886 0.000) 3.886 4.416 ( 0.000 3.484 0.000) 3.484 4.442 ( 0.000 -6.866 0.000) 6.866 4.467 ( 0.000 3.800 0.000) 3.800 4.521 ( 0.000 3.901 0.000) 3.901 4.672 ( 0.000 -1.640 0.000) 1.640 4.742 ( 0.000 3.748 0.000) 3.748 4.824 ( 0.000 0.366 0.000) 0.366 4.844 ( 0.000 -5.046 0.000) 5.046 4.960 ( 0.000 -5.069 0.000) 5.069 5.068 ( 0.000 -8.869 0.000) 8.869 5.125 ( 0.000 -3.670 0.000) 3.670 5.198 ( 0.000 0.474 0.000) 0.474 5.211 ( 0.000 9.466 0.000) 9.466 5.390 ( 0.000 -0.868 0.000) 0.868 5.540 ( 0.000 3.151 0.000) 3.151 5.935 ( 0.000 0.292 0.000) 0.292 6.065 ( 0.000 -8.459 0.000) 8.459 6.129 ( 0.000 0.169 0.000) 0.169 6.268 ( 0.000 -3.879 0.000) 3.879 6.278 ( 0.000 -0.806 0.000) 0.806 6.285 ( 0.000 1.547 0.000) 1.547 6.431 ( 0.000 -1.721 0.000) 1.721 6.438 ( 0.000 -12.680 0.000) 12.680 6.700 ( 0.000 1.876 0.000) 1.876 6.830 ( 0.000 7.209 0.000) 7.209 6.953 ( 0.000 -5.533 0.000) 5.533 6.964 ( 0.000 5.932 0.000) 5.932 7.101 ( 0.000 -4.113 0.000) 4.113 7.183 ( 0.000 2.968 0.000) 2.968 7.188 ( 0.000 -2.253 0.000) 2.253 7.270 ( 0.000 -5.982 0.000) 5.982 7.338 ( 0.000 0.348 0.000) 0.348 7.390 ( 0.000 -0.075 0.000) 0.075 7.416 ( 0.000 -1.297 0.000) 1.297 7.576 ( 0.000 0.232 0.000) 0.232 7.654 ( 0.000 2.461 0.000) 2.461 7.783 ( 0.000 -0.589 0.000) 0.589 7.868 ( 0.000 -4.971 0.000) 4.971 8.001 ( 0.000 3.424 0.000) 3.424 8.033 ( 0.000 6.059 0.000) 6.059 8.059 ( 0.000 -0.088 0.000) 0.088 8.188 ( 0.000 2.772 0.000) 2.772 8.203 ( 0.000 0.082 0.000) 0.082 8.228 ( 0.000 1.844 0.000) 1.844 8.258 ( 0.000 -1.281 0.000) 1.281 8.553 ( 0.000 0.240 0.000) 0.240 8.657 ( 0.000 2.830 0.000) 2.830 8.734 ( 0.000 -4.352 0.000) 4.352 8.787 ( 0.000 -4.594 0.000) 4.594 9.072 ( 0.000 5.381 0.000) 5.381 9.173 ( 0.000 3.137 0.000) 3.137 9.291 ( 0.000 6.294 0.000) 6.294 9.344 ( 0.000 0.217 0.000) 0.217 9.559 ( 0.000 -1.219 0.000) 1.219 9.614 ( 0.000 -1.361 0.000) 1.361 9.746 ( 0.000 -1.696 0.000) 1.696 9.848 ( 0.000 -2.825 0.000) 2.825 9.920 ( 0.000 -8.719 0.000) 8.719 9.987 ( 0.000 -7.587 0.000) 7.587 10.049 ( 0.000 3.846 0.000) 3.846 10.379 ( 0.000 4.117 0.000) 4.117 10.427 ( 0.000 3.388 0.000) 3.388 10.608 ( 0.000 5.222 0.000) 5.222 10.882 ( 0.000 -3.311 0.000) 3.311 10.981 ( 0.000 -1.868 0.000) 1.868 11.148 ( 0.000 -3.893 0.000) 3.893 11.361 ( 0.000 -1.520 0.000) 1.520 ======================= Grid point 7 (6/32) ======================= q-point: ( 0.33 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 12.100 15.223 0.000) 19.446 0.907 ( -1.347 0.607 0.000) 1.477 0.942 ( 0.295 0.140 0.000) 0.326 1.064 ( -10.906 16.399 0.000) 19.694 1.143 ( 1.484 15.871 0.000) 15.940 1.284 ( -7.140 8.909 0.000) 11.417 1.513 ( 1.009 2.737 0.000) 2.917 1.527 ( 1.904 7.206 0.000) 7.453 1.671 ( 4.939 0.245 0.000) 4.945 1.740 ( -0.150 0.606 0.000) 0.624 1.892 ( 3.669 16.102 0.000) 16.515 1.958 ( 2.169 -8.991 0.000) 9.249 2.071 ( 14.063 3.521 0.000) 14.497 2.287 ( -2.158 16.003 0.000) 16.148 2.364 ( -0.947 -1.979 0.000) 2.194 2.520 ( 2.286 -4.703 0.000) 5.229 2.740 ( -17.953 -2.817 0.000) 18.173 2.877 ( -19.761 7.416 0.000) 21.106 3.076 ( 8.824 -1.526 0.000) 8.955 3.200 ( 0.877 -0.740 0.000) 1.147 3.420 ( 2.290 7.150 0.000) 7.508 3.460 ( 0.432 7.180 0.000) 7.193 3.629 ( 7.757 -3.321 0.000) 8.438 3.719 ( -0.932 -4.494 0.000) 4.590 3.856 ( 6.021 -4.536 0.000) 7.538 4.030 ( 0.565 0.692 0.000) 0.893 4.098 ( -4.308 -2.226 0.000) 4.849 4.175 ( -1.939 0.506 0.000) 2.004 4.264 ( 1.264 -3.330 0.000) 3.562 4.353 ( -6.860 -2.171 0.000) 7.195 4.467 ( 9.742 -6.168 0.000) 11.531 4.510 ( 3.785 2.672 0.000) 4.633 4.542 ( -0.533 6.721 0.000) 6.742 4.669 ( -6.446 -7.563 0.000) 9.938 4.698 ( 1.170 3.106 0.000) 3.319 4.731 ( -1.107 2.684 0.000) 2.904 4.956 ( -0.468 -2.610 0.000) 2.652 4.964 ( 0.222 -0.941 0.000) 0.967 5.066 ( 3.605 -4.710 0.000) 5.932 5.136 ( -2.657 2.309 0.000) 3.520 5.151 ( 2.062 -4.700 0.000) 5.133 5.207 ( -2.339 -1.439 0.000) 2.746 5.439 ( 3.649 2.655 0.000) 4.513 5.511 ( -2.749 3.490 0.000) 4.443 5.942 ( 1.076 -1.106 0.000) 1.543 5.997 ( -4.102 -4.486 0.000) 6.079 6.165 ( 2.418 -2.437 0.000) 3.433 6.226 ( -3.449 -2.959 0.000) 4.545 6.283 ( 0.675 -2.284 0.000) 2.381 6.288 ( 0.074 0.544 0.000) 0.549 6.443 ( 0.830 -5.086 0.000) 5.153 6.450 ( 0.374 -9.406 0.000) 9.413 6.738 ( 3.076 3.604 0.000) 4.738 6.801 ( -2.500 5.955 0.000) 6.458 6.975 ( 2.036 -4.773 0.000) 5.189 7.003 ( 2.304 3.249 0.000) 3.983 7.060 ( -1.933 -2.082 0.000) 2.841 7.115 ( -3.733 2.682 0.000) 4.597 7.159 ( -0.707 -0.692 0.000) 0.990 7.210 ( -4.064 -4.559 0.000) 6.107 7.365 ( 3.021 -1.829 0.000) 3.532 7.405 ( -0.248 -1.693 0.000) 1.711 7.574 ( 5.641 0.655 0.000) 5.679 7.594 ( 1.144 2.063 0.000) 2.359 7.685 ( 4.783 -2.019 0.000) 5.192 7.800 ( -1.089 -1.126 0.000) 1.566 7.834 ( -0.563 -3.731 0.000) 3.773 7.914 ( -5.245 3.131 0.000) 6.109 8.070 ( 1.004 3.671 0.000) 3.806 8.071 ( 0.674 1.278 0.000) 1.445 8.180 ( 0.395 1.785 0.000) 1.828 8.206 ( -1.684 1.234 0.000) 2.087 8.230 ( 1.463 0.286 0.000) 1.490 8.253 ( -0.668 -0.340 0.000) 0.749 8.575 ( 1.984 0.258 0.000) 2.001 8.625 ( -2.473 1.038 0.000) 2.682 8.747 ( 0.986 -2.613 0.000) 2.793 8.771 ( -1.225 -3.057 0.000) 3.293 9.115 ( 3.668 5.736 0.000) 6.809 9.178 ( -0.686 4.308 0.000) 4.363 9.257 ( -1.438 4.120 0.000) 4.364 9.292 ( -3.492 0.997 0.000) 3.631 9.586 ( 1.629 -1.216 0.000) 2.033 9.609 ( -0.596 -1.248 0.000) 1.383 9.775 ( 2.287 -2.211 0.000) 3.181 9.822 ( -2.005 -2.875 0.000) 3.506 9.939 ( 1.425 -8.254 0.000) 8.376 9.970 ( -1.381 -7.809 0.000) 7.930 10.102 ( 4.887 4.352 0.000) 6.544 10.240 ( -7.915 4.453 0.000) 9.082 10.512 ( 4.043 4.761 0.000) 6.246 10.581 ( -2.441 5.155 0.000) 5.704 10.898 ( 1.482 -3.259 0.000) 3.581 10.941 ( -2.567 -2.768 0.000) 3.775 11.218 ( 5.134 -2.762 0.000) 5.830 11.318 ( -3.889 -1.816 0.000) 4.292 ======================= Grid point 9 (7/32) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 0.000 8.439 0.000) 8.439 0.904 ( 0.000 -0.229 0.000) 0.229 0.949 ( 0.000 3.740 0.000) 3.740 1.394 ( 0.000 13.922 0.000) 13.922 1.443 ( 0.000 1.759 0.000) 1.759 1.520 ( 0.000 -0.204 0.000) 0.204 1.544 ( 0.000 -7.059 0.000) 7.059 1.575 ( 0.000 -4.061 0.000) 4.061 1.605 ( 0.000 2.402 0.000) 2.402 1.693 ( 0.000 -6.121 0.000) 6.121 1.763 ( 0.000 19.079 0.000) 19.079 1.875 ( 0.000 2.574 0.000) 2.574 2.190 ( 0.000 -19.563 0.000) 19.563 2.262 ( 0.000 11.443 0.000) 11.443 2.590 ( 0.000 14.803 0.000) 14.803 2.663 ( 0.000 -0.135 0.000) 0.135 2.836 ( 0.000 -6.237 0.000) 6.237 2.978 ( 0.000 0.857 0.000) 0.857 2.999 ( 0.000 -2.044 0.000) 2.044 3.234 ( 0.000 2.373 0.000) 2.373 3.462 ( 0.000 0.195 0.000) 0.195 3.595 ( 0.000 2.439 0.000) 2.439 3.659 ( 0.000 0.777 0.000) 0.777 3.671 ( 0.000 9.672 0.000) 9.672 3.841 ( 0.000 2.640 0.000) 2.640 3.987 ( 0.000 -7.294 0.000) 7.294 4.047 ( 0.000 -7.501 0.000) 7.501 4.059 ( 0.000 4.256 0.000) 4.256 4.080 ( 0.000 -5.739 0.000) 5.739 4.350 ( 0.000 -2.055 0.000) 2.055 4.451 ( 0.000 -4.333 0.000) 4.333 4.508 ( 0.000 3.100 0.000) 3.100 4.621 ( 0.000 5.327 0.000) 5.327 4.671 ( 0.000 1.022 0.000) 1.022 4.777 ( 0.000 -5.357 0.000) 5.357 4.783 ( 0.000 -0.578 0.000) 0.578 4.802 ( 0.000 1.692 0.000) 1.692 4.876 ( 0.000 -2.424 0.000) 2.424 4.962 ( 0.000 -1.008 0.000) 1.008 5.053 ( 0.000 -2.547 0.000) 2.547 5.185 ( 0.000 -0.841 0.000) 0.841 5.393 ( 0.000 0.477 0.000) 0.477 5.422 ( 0.000 9.393 0.000) 9.393 5.606 ( 0.000 2.492 0.000) 2.492 5.848 ( 0.000 -9.977 0.000) 9.977 5.934 ( 0.000 -0.198 0.000) 0.198 6.124 ( 0.000 -0.294 0.000) 0.294 6.208 ( 0.000 -7.348 0.000) 7.348 6.213 ( 0.000 -1.278 0.000) 1.278 6.267 ( 0.000 -0.271 0.000) 0.271 6.331 ( 0.000 2.294 0.000) 2.294 6.404 ( 0.000 -1.314 0.000) 1.314 6.744 ( 0.000 1.599 0.000) 1.599 6.870 ( 0.000 -2.168 0.000) 2.168 6.973 ( 0.000 5.271 0.000) 5.271 7.043 ( 0.000 -1.089 0.000) 1.089 7.060 ( 0.000 2.690 0.000) 2.690 7.155 ( 0.000 -0.878 0.000) 0.878 7.158 ( 0.000 -3.830 0.000) 3.830 7.183 ( 0.000 -1.875 0.000) 1.875 7.342 ( 0.000 0.057 0.000) 0.057 7.378 ( 0.000 -0.582 0.000) 0.582 7.401 ( 0.000 -0.221 0.000) 0.221 7.573 ( 0.000 -0.288 0.000) 0.288 7.690 ( 0.000 0.928 0.000) 0.928 7.777 ( 0.000 -0.026 0.000) 0.026 7.802 ( 0.000 -1.591 0.000) 1.591 8.045 ( 0.000 -0.669 0.000) 0.669 8.064 ( 0.000 2.040 0.000) 2.040 8.133 ( 0.000 2.879 0.000) 2.879 8.204 ( 0.000 -0.006 0.000) 0.006 8.236 ( 0.000 -0.688 0.000) 0.688 8.246 ( 0.000 0.145 0.000) 0.145 8.257 ( 0.000 2.524 0.000) 2.524 8.589 ( 0.000 3.175 0.000) 3.175 8.665 ( 0.000 -1.953 0.000) 1.953 8.685 ( 0.000 -4.835 0.000) 4.835 8.690 ( 0.000 0.683 0.000) 0.683 9.192 ( 0.000 4.780 0.000) 4.780 9.225 ( 0.000 1.427 0.000) 1.427 9.346 ( 0.000 0.027 0.000) 0.027 9.409 ( 0.000 4.099 0.000) 4.099 9.534 ( 0.000 -1.128 0.000) 1.128 9.593 ( 0.000 -0.597 0.000) 0.597 9.722 ( 0.000 -0.591 0.000) 0.591 9.756 ( 0.000 -5.513 0.000) 5.513 9.804 ( 0.000 -1.204 0.000) 1.204 9.844 ( 0.000 -4.935 0.000) 4.935 10.107 ( 0.000 1.531 0.000) 1.531 10.451 ( 0.000 2.250 0.000) 2.250 10.480 ( 0.000 1.397 0.000) 1.397 10.696 ( 0.000 2.663 0.000) 2.663 10.821 ( 0.000 -1.959 0.000) 1.959 10.950 ( 0.000 -0.849 0.000) 0.849 11.078 ( 0.000 -2.233 0.000) 2.233 11.337 ( 0.000 -0.686 0.000) 0.686 ======================= Grid point 10 (8/32) ======================= q-point: ( 0.33 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 0.238 -0.115 0.000) 0.264 0.910 ( 0.243 1.084 0.000) 1.111 1.051 ( 10.778 10.167 0.000) 14.817 1.359 ( -17.763 10.095 0.000) 20.431 1.448 ( 1.295 10.371 0.000) 10.451 1.449 ( 0.303 6.074 0.000) 6.082 1.533 ( 1.908 -0.381 0.000) 1.946 1.580 ( -1.770 -0.909 0.000) 1.990 1.695 ( 12.401 -8.193 0.000) 14.863 1.746 ( 12.459 6.613 0.000) 14.105 1.793 ( 7.978 -0.741 0.000) 8.012 1.946 ( -8.651 -5.741 0.000) 10.383 2.137 ( -9.263 -1.716 0.000) 9.420 2.278 ( -21.779 -3.439 0.000) 22.049 2.455 ( 24.989 -1.176 0.000) 25.016 2.642 ( 3.286 11.667 0.000) 12.121 2.745 ( -5.929 3.349 0.000) 6.810 2.986 ( -20.570 2.789 0.000) 20.758 3.063 ( 6.650 -0.004 0.000) 6.650 3.192 ( -4.159 -0.074 0.000) 4.160 3.530 ( 11.957 2.179 0.000) 12.154 3.563 ( 6.540 -0.701 0.000) 6.577 3.652 ( -2.089 -1.713 0.000) 2.702 3.673 ( -0.008 9.376 0.000) 9.376 3.813 ( -1.154 0.406 0.000) 1.224 3.935 ( -10.172 -7.879 0.000) 12.867 4.123 ( 5.172 -3.917 0.000) 6.488 4.134 ( 5.502 3.788 0.000) 6.680 4.220 ( 4.273 0.397 0.000) 4.291 4.306 ( -11.669 -1.794 0.000) 11.806 4.311 ( 4.150 -6.415 0.000) 7.640 4.468 ( -5.590 -7.498 0.000) 9.352 4.581 ( 4.944 2.391 0.000) 5.492 4.671 ( -3.097 3.785 0.000) 4.891 4.774 ( 0.646 2.292 0.000) 2.381 4.792 ( -0.829 2.145 0.000) 2.300 4.910 ( 2.931 -1.474 0.000) 3.281 4.951 ( 3.140 -2.311 0.000) 3.899 5.001 ( 6.336 1.371 0.000) 6.482 5.070 ( 3.969 -3.504 0.000) 5.295 5.143 ( -4.438 -1.141 0.000) 4.582 5.225 ( -9.307 2.257 0.000) 9.577 5.528 ( 4.181 5.097 0.000) 6.593 5.589 ( -1.739 3.283 0.000) 3.715 5.848 ( 0.661 -7.797 0.000) 7.825 5.895 ( -3.269 -2.875 0.000) 4.354 6.127 ( 0.348 -0.952 0.000) 1.014 6.149 ( -2.187 -3.110 0.000) 3.802 6.252 ( 3.074 -0.923 0.000) 3.210 6.315 ( -2.047 1.913 0.000) 2.801 6.321 ( 2.386 -2.429 0.000) 3.404 6.363 ( -2.454 -2.779 0.000) 3.707 6.808 ( 4.782 2.040 0.000) 5.199 6.878 ( -0.370 -0.989 0.000) 1.056 6.947 ( -1.086 3.599 0.000) 3.759 6.988 ( -3.757 -0.532 0.000) 3.794 7.086 ( 1.092 0.045 0.000) 1.093 7.098 ( -1.755 -1.671 0.000) 2.423 7.139 ( -0.158 -1.134 0.000) 1.145 7.180 ( -2.459 0.513 0.000) 2.512 7.324 ( 1.930 -1.415 0.000) 2.393 7.367 ( -1.386 -1.367 0.000) 1.947 7.568 ( 9.581 -0.374 0.000) 9.589 7.627 ( 3.225 1.042 0.000) 3.389 7.681 ( -0.833 0.366 0.000) 0.910 7.744 ( -5.450 -1.925 0.000) 5.780 7.826 ( 5.109 0.353 0.000) 5.121 7.969 ( -7.274 1.655 0.000) 7.460 8.073 ( 2.365 -0.347 0.000) 2.390 8.121 ( -1.690 0.905 0.000) 1.917 8.210 ( 0.709 0.370 0.000) 0.800 8.230 ( -0.959 0.810 0.000) 1.256 8.253 ( 0.576 0.333 0.000) 0.666 8.258 ( 0.006 1.915 0.000) 1.915 8.605 ( 1.414 2.560 0.000) 2.925 8.641 ( -1.799 0.664 0.000) 1.918 8.689 ( 0.307 -4.078 0.000) 4.089 8.694 ( -0.017 -1.997 0.000) 1.997 9.240 ( 3.798 5.110 0.000) 6.367 9.241 ( 1.580 1.508 0.000) 2.184 9.304 ( -2.495 -0.052 0.000) 2.495 9.354 ( -4.563 3.972 0.000) 6.049 9.564 ( 1.870 -0.812 0.000) 2.039 9.589 ( -0.525 -0.587 0.000) 0.788 9.734 ( 0.906 -1.777 0.000) 1.995 9.751 ( -0.559 -4.107 0.000) 4.145 9.808 ( 0.605 -2.514 0.000) 2.586 9.829 ( -1.166 -4.307 0.000) 4.462 10.167 ( 5.391 1.744 0.000) 5.666 10.308 ( -7.620 1.864 0.000) 7.845 10.589 ( 4.842 2.251 0.000) 5.339 10.668 ( -2.655 2.615 0.000) 3.727 10.838 ( 1.607 -1.988 0.000) 2.556 10.890 ( -3.417 -1.708 0.000) 3.820 11.172 ( 6.275 -1.332 0.000) 6.415 11.289 ( -4.380 -0.826 0.000) 4.457 ======================= Grid point 21 (9/32) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.200 ( 0.000 0.000 9.051) 9.051 0.298 ( 0.000 0.000 13.395) 13.395 0.459 ( 0.000 0.000 20.534) 20.534 0.949 ( 0.000 0.000 1.788) 1.788 1.143 ( 0.000 0.000 5.540) 5.540 1.231 ( 0.000 0.000 0.670) 0.670 1.325 ( 0.000 0.000 -1.377) 1.377 1.383 ( 0.000 0.000 1.267) 1.267 1.387 ( 0.000 0.000 -0.866) 0.866 1.587 ( 0.000 0.000 -2.497) 2.497 1.609 ( 0.000 0.000 0.020) 0.020 1.682 ( 0.000 0.000 0.789) 0.789 2.128 ( 0.000 0.000 1.128) 1.128 2.258 ( 0.000 0.000 -0.371) 0.371 2.399 ( 0.000 0.000 0.173) 0.173 2.785 ( 0.000 0.000 1.325) 1.325 2.872 ( 0.000 0.000 -1.179) 1.179 2.895 ( 0.000 0.000 0.355) 0.355 2.935 ( 0.000 0.000 -2.835) 2.835 3.158 ( 0.000 0.000 0.924) 0.924 3.319 ( 0.000 0.000 0.336) 0.336 3.447 ( 0.000 0.000 -0.990) 0.990 3.548 ( 0.000 0.000 -0.848) 0.848 3.752 ( 0.000 0.000 -0.171) 0.171 3.960 ( 0.000 0.000 -0.051) 0.051 3.989 ( 0.000 0.000 -4.526) 4.526 4.092 ( 0.000 0.000 -0.438) 0.438 4.121 ( 0.000 0.000 0.729) 0.729 4.141 ( 0.000 0.000 -0.897) 0.897 4.282 ( 0.000 0.000 -2.190) 2.190 4.486 ( 0.000 0.000 1.592) 1.592 4.531 ( 0.000 0.000 1.457) 1.457 4.608 ( 0.000 0.000 -1.388) 1.388 4.718 ( 0.000 0.000 0.227) 0.227 4.720 ( 0.000 0.000 0.546) 0.546 4.844 ( 0.000 0.000 0.254) 0.254 4.970 ( 0.000 0.000 -0.752) 0.752 4.980 ( 0.000 0.000 -0.655) 0.655 5.080 ( 0.000 0.000 -2.061) 2.061 5.120 ( 0.000 0.000 0.694) 0.694 5.211 ( 0.000 0.000 -0.304) 0.304 5.361 ( 0.000 0.000 1.828) 1.828 5.456 ( 0.000 0.000 -0.309) 0.309 5.484 ( 0.000 0.000 1.390) 1.390 5.914 ( 0.000 0.000 0.223) 0.223 6.092 ( 0.000 0.000 -0.485) 0.485 6.163 ( 0.000 0.000 -0.390) 0.390 6.265 ( 0.000 0.000 -0.187) 0.187 6.339 ( 0.000 0.000 0.283) 0.283 6.349 ( 0.000 0.000 0.113) 0.113 6.539 ( 0.000 0.000 0.024) 0.024 6.741 ( 0.000 0.000 0.059) 0.059 6.761 ( 0.000 0.000 0.722) 0.722 6.779 ( 0.000 0.000 1.560) 1.560 6.838 ( 0.000 0.000 -0.002) 0.002 6.843 ( 0.000 0.000 -0.129) 0.129 7.068 ( 0.000 0.000 -0.515) 0.515 7.210 ( 0.000 0.000 -0.311) 0.311 7.242 ( 0.000 0.000 0.746) 0.746 7.335 ( 0.000 0.000 0.384) 0.384 7.348 ( 0.000 0.000 1.007) 1.007 7.389 ( 0.000 0.000 -0.257) 0.257 7.426 ( 0.000 0.000 0.724) 0.724 7.459 ( 0.000 0.000 0.195) 0.195 7.634 ( 0.000 0.000 -1.592) 1.592 7.818 ( 0.000 0.000 0.580) 0.580 7.866 ( 0.000 0.000 0.490) 0.490 7.884 ( 0.000 0.000 0.695) 0.695 8.027 ( 0.000 0.000 0.649) 0.649 8.051 ( 0.000 0.000 -2.931) 2.931 8.132 ( 0.000 0.000 -0.815) 0.815 8.206 ( 0.000 0.000 -1.511) 1.511 8.215 ( 0.000 0.000 1.063) 1.063 8.308 ( 0.000 0.000 1.039) 1.039 8.473 ( 0.000 0.000 -0.416) 0.416 8.571 ( 0.000 0.000 -0.874) 0.874 8.597 ( 0.000 0.000 -0.368) 0.368 8.878 ( 0.000 0.000 -2.067) 2.067 8.968 ( 0.000 0.000 0.309) 0.309 9.088 ( 0.000 0.000 -0.244) 0.244 9.094 ( 0.000 0.000 0.010) 0.010 9.333 ( 0.000 0.000 -0.273) 0.273 9.592 ( 0.000 0.000 -0.112) 0.112 9.667 ( 0.000 0.000 0.212) 0.212 9.809 ( 0.000 0.000 -2.616) 2.616 9.851 ( 0.000 0.000 -3.247) 3.247 9.926 ( 0.000 0.000 -0.997) 0.997 10.101 ( 0.000 0.000 -2.409) 2.409 10.129 ( 0.000 0.000 -0.991) 0.991 10.170 ( 0.000 0.000 -1.166) 1.166 10.296 ( 0.000 0.000 2.908) 2.908 10.488 ( 0.000 0.000 2.898) 2.898 10.994 ( 0.000 0.000 2.010) 2.010 11.052 ( 0.000 0.000 1.962) 1.962 11.425 ( 0.000 0.000 1.736) 1.736 11.493 ( 0.000 0.000 1.013) 1.013 ======================= Grid point 22 (10/32) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 9.356 0.000 12.456) 15.578 0.568 ( 23.131 0.000 3.362) 23.374 0.743 ( -8.102 0.000 5.254) 9.656 0.958 ( 9.676 0.000 3.580) 10.317 1.020 ( -18.642 0.000 1.860) 18.735 1.047 ( 6.973 0.000 6.264) 9.373 1.121 ( 5.463 0.000 8.341) 9.971 1.362 ( 0.265 0.000 0.098) 0.282 1.378 ( -0.846 0.000 -0.545) 1.007 1.565 ( -8.662 0.000 0.006) 8.662 1.733 ( 3.435 0.000 -2.715) 4.379 1.939 ( -0.605 0.000 -2.440) 2.514 2.044 ( 2.200 0.000 1.199) 2.505 2.344 ( 7.996 0.000 -0.363) 8.004 2.357 ( 17.900 0.000 0.919) 17.924 2.557 ( -25.145 0.000 0.154) 25.145 2.564 ( -12.189 0.000 0.111) 12.189 2.769 ( -19.373 0.000 0.349) 19.376 3.114 ( 7.939 0.000 0.546) 7.958 3.217 ( 15.808 0.000 -1.560) 15.885 3.265 ( -5.442 0.000 0.742) 5.493 3.468 ( -7.946 0.000 -0.970) 8.005 3.729 ( 15.516 0.000 -1.902) 15.632 3.933 ( 8.020 0.000 -0.338) 8.027 3.949 ( -5.237 0.000 -3.571) 6.339 3.968 ( 0.753 0.000 0.020) 0.754 4.120 ( 1.907 0.000 -0.995) 2.151 4.133 ( 6.255 0.000 0.020) 6.255 4.136 ( -0.087 0.000 -1.427) 1.429 4.306 ( 3.806 0.000 -1.288) 4.018 4.394 ( -12.119 0.000 -0.258) 12.122 4.498 ( -13.461 0.000 0.139) 13.461 4.531 ( 1.633 0.000 1.227) 2.042 4.581 ( -3.974 0.000 1.218) 4.157 4.765 ( 9.105 0.000 -0.068) 9.105 4.883 ( -0.882 0.000 -1.165) 1.461 5.030 ( 1.112 0.000 -0.921) 1.444 5.049 ( -0.115 0.000 -0.394) 0.410 5.137 ( -0.412 0.000 -0.562) 0.697 5.151 ( 10.385 0.000 -0.252) 10.388 5.159 ( -2.382 0.000 0.065) 2.383 5.317 ( -4.974 0.000 0.698) 5.023 5.452 ( 0.308 0.000 0.633) 0.704 5.470 ( -1.084 0.000 1.421) 1.787 5.951 ( 2.792 0.000 -0.377) 2.818 6.031 ( -4.449 0.000 -0.371) 4.464 6.210 ( 3.587 0.000 0.019) 3.587 6.286 ( 1.854 0.000 -0.117) 1.858 6.294 ( -3.842 0.000 0.251) 3.851 6.328 ( -1.823 0.000 0.031) 1.823 6.598 ( 4.731 0.000 -0.032) 4.731 6.700 ( -4.395 0.000 -0.177) 4.399 6.764 ( 1.964 0.000 0.023) 1.964 6.794 ( 1.764 0.000 1.621) 2.396 6.811 ( -2.225 0.000 -0.006) 2.226 6.840 ( -2.157 0.000 0.607) 2.240 7.099 ( 2.676 0.000 -0.429) 2.710 7.166 ( -3.347 0.000 -0.280) 3.358 7.290 ( 4.039 0.000 0.796) 4.117 7.359 ( 1.574 0.000 0.169) 1.583 7.379 ( -3.552 0.000 0.663) 3.613 7.383 ( -0.647 0.000 -0.099) 0.654 7.425 ( 5.431 0.000 0.456) 5.450 7.527 ( -3.160 0.000 -0.251) 3.170 7.822 ( 0.393 0.000 0.582) 0.702 7.838 ( -1.166 0.000 0.584) 1.304 7.927 ( 12.659 0.000 -13.376) 18.416 7.934 ( 3.087 0.000 0.569) 3.139 7.997 ( -2.631 0.000 0.585) 2.695 8.045 ( -1.393 0.000 -5.164) 5.349 8.137 ( 0.534 0.000 -0.749) 0.920 8.161 ( -1.901 0.000 -0.788) 2.058 8.256 ( 1.787 0.000 0.556) 1.872 8.290 ( -1.508 0.000 0.991) 1.804 8.505 ( 2.738 0.000 -0.343) 2.759 8.566 ( -2.648 0.000 -0.320) 2.667 8.623 ( 5.447 0.000 -1.594) 5.675 8.769 ( -7.606 0.000 -2.092) 7.889 8.999 ( 2.699 0.000 0.186) 2.706 9.061 ( -2.792 0.000 0.037) 2.792 9.177 ( 5.845 0.000 -0.283) 5.852 9.285 ( -4.124 0.000 -0.296) 4.135 9.619 ( 1.761 0.000 -0.296) 1.786 9.651 ( -1.248 0.000 0.219) 1.268 9.867 ( 1.401 0.000 -2.816) 3.145 9.869 ( 5.318 0.000 -2.376) 5.825 9.901 ( -1.715 0.000 -1.725) 2.432 10.004 ( -6.899 0.000 -2.029) 7.191 10.140 ( 0.867 0.000 -1.030) 1.347 10.159 ( -0.880 0.000 -1.104) 1.412 10.371 ( 4.891 0.000 2.495) 5.491 10.456 ( -2.959 0.000 2.739) 4.032 11.011 ( 1.506 0.000 2.427) 2.857 11.044 ( -1.219 0.000 2.284) 2.589 11.382 ( -2.014 0.000 5.550) 5.904 11.400 ( -2.026 0.000 2.544) 3.252 ======================= Grid point 24 (11/32) ======================= q-point: ( 0.00 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 0.000 6.453 14.533) 15.902 0.608 ( 0.000 21.821 6.824) 22.863 0.895 ( 0.000 29.749 2.721) 29.873 0.948 ( 0.000 3.323 2.067) 3.913 1.102 ( 0.000 -5.621 7.637) 9.483 1.211 ( 0.000 6.806 4.765) 8.308 1.288 ( 0.000 4.829 1.178) 4.970 1.482 ( 0.000 4.758 0.610) 4.797 1.548 ( 0.000 7.345 -5.136) 8.962 1.633 ( 0.000 1.569 -0.060) 1.570 1.659 ( 0.000 4.459 -1.342) 4.657 1.741 ( 0.000 11.712 -0.661) 11.730 1.952 ( 0.000 -11.768 1.473) 11.860 2.145 ( 0.000 -9.219 -0.526) 9.234 2.540 ( 0.000 7.832 0.607) 7.855 2.777 ( 0.000 -3.318 1.101) 3.496 2.894 ( 0.000 1.910 -1.018) 2.164 2.948 ( 0.000 1.199 -2.822) 3.066 2.995 ( 0.000 7.841 0.391) 7.850 3.128 ( 0.000 -2.036 0.894) 2.224 3.352 ( 0.000 3.323 -0.061) 3.324 3.449 ( 0.000 -6.189 -0.377) 6.201 3.450 ( 0.000 0.326 -0.813) 0.876 3.708 ( 0.000 -2.995 -0.772) 3.093 3.958 ( 0.000 -0.041 -0.125) 0.132 3.993 ( 0.000 -6.723 0.327) 6.731 4.077 ( 0.000 6.469 -3.751) 7.478 4.167 ( 0.000 4.618 -0.580) 4.654 4.221 ( 0.000 2.022 0.238) 2.036 4.338 ( 0.000 4.462 -2.540) 5.134 4.448 ( 0.000 -4.555 -0.010) 4.555 4.511 ( 0.000 0.116 2.788) 2.790 4.602 ( 0.000 -4.785 0.052) 4.785 4.637 ( 0.000 -1.690 -2.151) 2.736 4.725 ( 0.000 0.190 0.976) 0.995 4.828 ( 0.000 -0.933 0.191) 0.952 4.938 ( 0.000 -3.862 -0.634) 3.913 5.032 ( 0.000 -0.452 -1.584) 1.648 5.045 ( 0.000 2.675 -1.112) 2.897 5.157 ( 0.000 1.677 0.142) 1.683 5.190 ( 0.000 -0.927 0.176) 0.944 5.276 ( 0.000 -7.509 1.907) 7.747 5.444 ( 0.000 -2.011 1.031) 2.260 5.488 ( 0.000 1.493 0.083) 1.495 5.923 ( 0.000 0.722 0.143) 0.736 6.112 ( 0.000 1.535 -0.065) 1.536 6.153 ( 0.000 -1.454 -0.468) 1.527 6.267 ( 0.000 0.160 -0.266) 0.311 6.304 ( 0.000 -1.453 0.164) 1.462 6.350 ( 0.000 -2.478 0.230) 2.489 6.496 ( 0.000 -3.494 0.212) 3.501 6.664 ( 0.000 -8.285 0.220) 8.288 6.712 ( 0.000 -1.640 1.349) 2.123 6.733 ( 0.000 0.590 0.110) 0.601 6.845 ( 0.000 5.323 0.489) 5.345 7.051 ( 0.000 9.288 -0.056) 9.289 7.061 ( 0.000 -3.834 -1.136) 3.999 7.178 ( 0.000 -3.018 -0.325) 3.036 7.194 ( 0.000 -1.388 -1.925) 2.373 7.341 ( 0.000 0.243 0.994) 1.023 7.369 ( 0.000 2.095 0.391) 2.131 7.382 ( 0.000 -4.087 0.479) 4.115 7.447 ( 0.000 -1.132 0.216) 1.153 7.545 ( 0.000 6.018 -1.067) 6.111 7.607 ( 0.000 -0.674 -0.275) 0.728 7.807 ( 0.000 -0.894 0.628) 1.092 7.921 ( 0.000 3.481 -1.179) 3.675 7.926 ( 0.000 3.970 0.527) 4.005 7.975 ( 0.000 -6.059 -2.154) 6.430 8.042 ( 0.000 1.383 0.493) 1.468 8.158 ( 0.000 1.683 -0.757) 1.845 8.191 ( 0.000 -0.376 -0.973) 1.043 8.202 ( 0.000 -0.165 1.314) 1.324 8.297 ( 0.000 -0.957 1.042) 1.415 8.555 ( 0.000 -1.080 -1.025) 1.488 8.556 ( 0.000 5.607 -0.904) 5.679 8.729 ( 0.000 4.903 -6.708) 8.309 8.816 ( 0.000 -4.608 -1.769) 4.936 8.993 ( 0.000 2.494 0.264) 2.508 9.108 ( 0.000 1.862 -0.533) 1.937 9.165 ( 0.000 5.490 -0.140) 5.492 9.322 ( 0.000 -0.542 -0.842) 1.001 9.581 ( 0.000 -0.958 -0.149) 0.970 9.648 ( 0.000 -1.429 0.363) 1.475 9.759 ( 0.000 -2.673 -2.764) 3.846 9.893 ( 0.000 -2.770 -1.256) 3.041 9.920 ( 0.000 4.350 -3.167) 5.381 10.067 ( 0.000 -5.607 -0.816) 5.666 10.112 ( 0.000 -4.827 -1.106) 4.952 10.215 ( 0.000 7.082 -6.246) 9.442 10.335 ( 0.000 3.331 2.915) 4.426 10.545 ( 0.000 4.647 2.643) 5.346 10.974 ( 0.000 -1.909 2.381) 3.051 11.032 ( 0.000 -1.775 1.552) 2.358 11.355 ( 0.000 -8.088 6.429) 10.332 11.411 ( 0.000 -1.259 1.694) 2.111 ======================= Grid point 25 (12/32) ======================= q-point: ( 0.33 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 9.277 6.893 10.165) 15.391 0.727 ( 7.183 14.376 3.087) 16.364 0.888 ( -6.779 7.271 4.438) 10.886 0.990 ( 0.113 2.476 3.591) 4.364 1.032 ( -3.700 -1.016 5.374) 6.603 1.131 ( -13.945 8.029 2.629) 16.305 1.282 ( 19.534 16.063 3.774) 25.570 1.427 ( -1.311 4.942 0.180) 5.116 1.500 ( 0.577 11.837 -1.212) 11.913 1.652 ( -3.838 6.742 -1.087) 7.834 1.706 ( 3.683 -1.575 -1.625) 4.323 1.946 ( -6.297 2.365 -1.274) 6.846 2.039 ( 13.575 0.486 0.930) 13.615 2.238 ( 6.323 -6.845 -0.156) 9.320 2.386 ( 7.247 1.602 1.062) 7.497 2.576 ( -9.686 0.088 0.112) 9.687 2.696 ( -19.526 9.448 0.130) 21.693 2.781 ( -20.496 0.270 0.519) 20.505 3.105 ( 9.800 -0.997 0.130) 9.851 3.204 ( 9.952 -0.925 -1.385) 10.090 3.303 ( -2.324 3.793 0.517) 4.478 3.414 ( -3.989 -2.672 -0.477) 4.825 3.688 ( 11.532 -3.432 -1.673) 12.147 3.810 ( 0.981 -5.882 -1.716) 6.205 3.974 ( 4.640 -6.615 -0.481) 8.094 3.993 ( 4.026 1.733 -0.217) 4.388 4.088 ( -1.934 5.800 -1.889) 6.399 4.121 ( -4.822 -0.409 -1.115) 4.966 4.259 ( 4.422 3.831 -0.333) 5.860 4.353 ( 1.838 3.342 -1.003) 3.943 4.419 ( -7.605 2.273 -0.103) 7.938 4.485 ( -8.339 -1.069 -0.142) 8.408 4.533 ( 4.264 -0.018 0.535) 4.298 4.604 ( -3.121 2.600 0.442) 4.086 4.732 ( 5.282 -2.643 -0.183) 5.910 4.823 ( -1.704 -5.504 -1.073) 5.861 4.994 ( 0.195 -2.736 -0.962) 2.907 5.015 ( 0.349 -2.455 0.010) 2.480 5.111 ( 2.724 -0.658 -0.486) 2.844 5.132 ( -1.173 -1.662 -0.219) 2.046 5.211 ( 3.336 2.282 0.377) 4.059 5.275 ( -1.324 -4.497 1.156) 4.828 5.441 ( 0.011 -1.226 0.931) 1.539 5.461 ( -1.867 0.834 0.466) 2.097 5.952 ( 2.692 0.024 0.010) 2.692 6.036 ( -5.018 0.054 -0.000) 5.018 6.198 ( 3.121 -1.104 -0.226) 3.318 6.265 ( -2.566 -1.678 -0.148) 3.070 6.289 ( 1.238 -0.127 0.028) 1.245 6.331 ( -2.003 -1.216 -0.020) 2.343 6.551 ( 4.094 -3.920 0.200) 5.671 6.628 ( -2.955 -5.674 0.031) 6.398 6.723 ( 1.078 -1.463 1.113) 2.131 6.743 ( -0.289 -1.468 0.489) 1.574 6.888 ( 3.836 6.321 0.390) 7.404 6.986 ( -4.976 8.081 0.172) 9.492 7.067 ( 1.862 -3.081 -0.390) 3.621 7.132 ( -3.583 -3.168 -0.270) 4.790 7.213 ( 3.348 -4.064 0.073) 5.266 7.301 ( -4.263 -3.831 0.216) 5.736 7.394 ( 3.346 -0.555 0.545) 3.435 7.419 ( 1.028 1.015 0.461) 1.516 7.504 ( 1.608 5.069 -0.195) 5.322 7.545 ( -1.835 2.239 -0.153) 2.899 7.763 ( 9.780 -6.760 -3.412) 12.369 7.814 ( 0.703 -0.480 0.659) 1.076 7.865 ( -1.293 1.086 -0.517) 1.766 7.936 ( -4.094 -6.361 -2.734) 8.043 7.997 ( 2.905 2.836 -0.940) 4.167 8.033 ( -0.828 1.453 -0.134) 1.678 8.158 ( 0.117 1.037 -0.505) 1.160 8.167 ( -0.728 1.188 -0.477) 1.473 8.242 ( 2.001 -0.748 0.708) 2.250 8.279 ( -1.520 -0.865 0.936) 1.984 8.568 ( 1.074 3.294 -0.955) 3.594 8.574 ( 1.027 -0.097 -0.861) 1.343 8.708 ( -0.271 4.800 -4.231) 6.404 8.759 ( -4.140 -0.993 -2.300) 4.839 9.026 ( 2.887 2.709 0.126) 3.961 9.092 ( -2.667 2.845 -0.155) 3.902 9.193 ( 3.403 1.727 -0.290) 3.827 9.274 ( -3.749 -0.510 -0.357) 3.801 9.607 ( 1.735 -1.064 -0.279) 2.054 9.637 ( -1.043 -1.225 0.138) 1.615 9.799 ( 3.148 -2.875 -2.464) 4.924 9.862 ( -2.573 -2.812 -1.701) 4.174 9.963 ( 4.114 4.971 -2.919) 7.082 10.079 ( -0.568 -2.813 -1.028) 3.048 10.083 ( -4.095 0.539 -2.599) 4.880 10.109 ( -2.753 -2.336 -1.217) 3.810 10.423 ( 5.002 4.336 1.882) 6.882 10.510 ( -3.152 4.506 2.547) 6.061 10.989 ( 1.394 -2.037 2.586) 3.575 11.021 ( -1.272 -2.081 2.195) 3.281 11.338 ( 0.658 -3.580 4.848) 6.063 11.381 ( -2.472 -1.647 2.310) 3.763 ======================= Grid point 27 (13/32) ======================= q-point: ( 0.00 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 0.000 13.088 7.877) 15.276 0.921 ( 0.000 -1.348 1.046) 1.706 0.991 ( 0.000 -1.915 3.653) 4.124 1.062 ( 0.000 20.833 4.210) 21.254 1.367 ( 0.000 5.625 -0.235) 5.630 1.427 ( 0.000 13.253 2.341) 13.459 1.476 ( 0.000 10.496 0.289) 10.500 1.531 ( 0.000 1.883 1.181) 2.223 1.623 ( 0.000 -1.221 0.268) 1.250 1.716 ( 0.000 -6.336 0.296) 6.343 1.763 ( 0.000 5.746 -0.309) 5.754 1.855 ( 0.000 13.043 -1.950) 13.188 1.924 ( 0.000 -5.028 0.590) 5.062 2.155 ( 0.000 23.555 -0.224) 23.556 2.575 ( 0.000 -15.293 0.812) 15.314 2.654 ( 0.000 2.866 0.832) 2.984 2.940 ( 0.000 2.183 -0.673) 2.284 2.974 ( 0.000 0.692 -2.931) 3.011 3.030 ( 0.000 -8.475 0.947) 8.528 3.146 ( 0.000 5.913 0.184) 5.916 3.424 ( 0.000 1.492 -2.214) 2.670 3.458 ( 0.000 7.974 0.234) 7.978 3.499 ( 0.000 5.939 1.084) 6.037 3.657 ( 0.000 -1.604 -1.033) 1.908 3.869 ( 0.000 -4.247 0.704) 4.305 3.979 ( 0.000 2.330 -0.080) 2.331 4.138 ( 0.000 -3.822 -1.660) 4.167 4.186 ( 0.000 -3.799 -0.143) 3.802 4.202 ( 0.000 -3.851 0.632) 3.903 4.389 ( 0.000 1.924 -1.945) 2.736 4.422 ( 0.000 -0.491 -1.807) 1.872 4.462 ( 0.000 -2.612 -0.405) 2.643 4.550 ( 0.000 3.624 2.282) 4.282 4.640 ( 0.000 -0.233 -2.482) 2.493 4.753 ( 0.000 2.409 0.559) 2.473 4.825 ( 0.000 0.319 0.053) 0.324 4.837 ( 0.000 -5.171 -0.666) 5.213 4.938 ( 0.000 -4.976 -1.940) 5.341 5.093 ( 0.000 -8.778 2.060) 9.017 5.113 ( 0.000 -3.628 -0.873) 3.732 5.205 ( 0.000 9.495 -0.502) 9.508 5.213 ( 0.000 0.543 1.177) 1.297 5.405 ( 0.000 -0.913 1.300) 1.589 5.538 ( 0.000 3.157 -0.129) 3.159 5.934 ( 0.000 0.134 -0.048) 0.142 6.059 ( 0.000 -8.271 -0.473) 8.284 6.136 ( 0.000 0.493 0.662) 0.825 6.267 ( 0.000 -2.887 -0.161) 2.891 6.278 ( 0.000 -0.897 0.127) 0.906 6.288 ( 0.000 0.668 0.122) 0.679 6.435 ( 0.000 -1.822 0.356) 1.856 6.438 ( 0.000 -12.464 0.112) 12.464 6.712 ( 0.000 1.579 1.061) 1.902 6.834 ( 0.000 7.320 0.352) 7.328 6.949 ( 0.000 -3.605 -0.290) 3.616 6.970 ( 0.000 4.027 0.412) 4.048 7.098 ( 0.000 -4.017 -0.301) 4.029 7.165 ( 0.000 -1.504 -1.824) 2.364 7.185 ( 0.000 3.047 0.158) 3.051 7.271 ( 0.000 -6.119 0.072) 6.120 7.349 ( 0.000 0.325 0.956) 1.009 7.390 ( 0.000 -0.215 -0.021) 0.216 7.418 ( 0.000 -1.343 0.195) 1.357 7.584 ( 0.000 0.109 0.559) 0.570 7.652 ( 0.000 2.782 -0.195) 2.788 7.790 ( 0.000 -0.588 0.657) 0.881 7.860 ( 0.000 -4.351 -0.760) 4.417 7.999 ( 0.000 3.997 -0.038) 3.997 8.036 ( 0.000 5.939 0.245) 5.944 8.067 ( 0.000 0.221 0.629) 0.667 8.187 ( 0.000 2.447 -0.047) 2.448 8.190 ( 0.000 0.118 -0.872) 0.880 8.228 ( 0.000 1.619 -0.040) 1.619 8.272 ( 0.000 -1.370 0.980) 1.684 8.542 ( 0.000 0.299 -0.969) 1.014 8.649 ( 0.000 3.071 -0.692) 3.148 8.717 ( 0.000 -4.086 -1.517) 4.358 8.747 ( 0.000 -2.499 -3.189) 4.051 9.074 ( 0.000 5.290 0.135) 5.292 9.159 ( 0.000 2.764 -1.218) 3.021 9.291 ( 0.000 6.318 -0.065) 6.318 9.316 ( 0.000 -0.092 -2.066) 2.068 9.557 ( 0.000 -1.180 -0.162) 1.191 9.617 ( 0.000 -1.454 0.204) 1.468 9.712 ( 0.000 -1.786 -2.817) 3.336 9.829 ( 0.000 -3.015 -1.624) 3.425 9.914 ( 0.000 -8.559 -0.628) 8.582 9.980 ( 0.000 -7.382 -0.639) 7.410 10.008 ( 0.000 3.751 -3.257) 4.967 10.345 ( 0.000 5.121 -5.506) 7.519 10.418 ( 0.000 4.374 3.196) 5.418 10.651 ( 0.000 5.157 2.839) 5.887 10.918 ( 0.000 -3.262 2.971) 4.412 10.989 ( 0.000 -2.048 0.816) 2.205 11.215 ( 0.000 -5.692 4.987) 7.568 11.380 ( 0.000 -1.571 1.603) 2.245 ======================= Grid point 28 (14/32) ======================= q-point: ( 0.33 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 9.019 12.133 4.953) 15.908 0.916 ( -1.572 0.199 1.171) 1.970 0.983 ( 0.344 0.606 3.160) 3.236 1.097 ( -7.038 14.959 2.571) 16.731 1.195 ( -1.072 14.179 4.593) 14.943 1.309 ( -6.339 8.649 2.293) 10.966 1.504 ( 1.663 4.175 -0.664) 4.543 1.526 ( 0.435 5.061 -0.153) 5.082 1.663 ( 4.134 0.612 -0.761) 4.248 1.729 ( -0.919 1.287 -0.912) 1.826 1.889 ( 4.653 14.208 -0.237) 14.952 1.954 ( 1.667 -7.695 -0.402) 7.884 2.070 ( 14.757 4.512 0.075) 15.431 2.297 ( -0.123 15.866 0.821) 15.888 2.379 ( -1.923 -2.259 1.259) 3.223 2.528 ( 2.335 -4.371 0.691) 5.003 2.749 ( -18.074 -2.685 0.773) 18.289 2.876 ( -19.377 7.149 -0.126) 20.654 3.071 ( 8.877 -1.572 -0.431) 9.026 3.189 ( 1.737 -0.448 -1.033) 2.070 3.418 ( 2.125 6.559 -0.074) 6.895 3.461 ( 0.220 7.274 0.140) 7.279 3.613 ( 7.573 -3.213 -1.469) 8.356 3.702 ( -0.912 -4.330 -1.535) 4.684 3.856 ( 4.883 -4.181 -0.082) 6.429 4.022 ( -1.033 0.120 -0.804) 1.315 4.094 ( -3.128 -1.370 -0.353) 3.434 4.172 ( -2.358 1.613 -0.497) 2.900 4.261 ( 2.620 -3.672 -0.104) 4.512 4.359 ( -6.211 -2.325 0.437) 6.647 4.458 ( 8.376 -4.930 -0.734) 9.747 4.493 ( 3.733 1.424 -1.334) 4.212 4.531 ( -0.920 5.768 -0.907) 5.911 4.653 ( -4.330 -8.391 -1.461) 9.554 4.688 ( 0.081 4.665 -0.555) 4.699 4.734 ( -1.906 1.641 0.011) 2.515 4.940 ( 0.635 -2.527 -1.278) 2.902 4.971 ( -0.557 -1.151 0.363) 1.329 5.068 ( 3.567 -3.960 0.140) 5.331 5.141 ( -2.427 2.407 0.506) 3.455 5.162 ( 2.246 -4.839 0.993) 5.427 5.218 ( -2.017 -1.267 0.939) 2.560 5.445 ( 3.171 2.318 0.562) 3.968 5.510 ( -2.604 3.444 -0.007) 4.318 5.943 ( 1.232 -1.199 0.117) 1.723 6.000 ( -3.985 -4.618 0.219) 6.104 6.163 ( 2.164 -2.056 -0.204) 2.992 6.222 ( -3.469 -2.908 -0.324) 4.538 6.284 ( 0.561 -2.172 0.050) 2.244 6.288 ( 0.045 0.465 -0.042) 0.469 6.450 ( 0.977 -5.102 0.639) 5.234 6.456 ( 0.632 -9.185 0.545) 9.223 6.748 ( 2.872 3.442 0.832) 4.560 6.807 ( -2.354 6.035 0.490) 6.497 6.973 ( 2.130 -4.444 -0.211) 4.932 7.006 ( 1.924 2.598 0.196) 3.239 7.059 ( -1.599 -1.704 -0.116) 2.339 7.117 ( -3.494 2.461 0.207) 4.279 7.155 ( -0.347 -0.535 -0.353) 0.729 7.210 ( -4.135 -4.609 0.006) 6.192 7.369 ( 2.697 -1.890 0.380) 3.315 7.406 ( -0.171 -1.824 0.048) 1.832 7.564 ( 6.124 0.803 -0.686) 6.214 7.599 ( 0.772 1.944 0.253) 2.107 7.678 ( 4.097 -1.060 -0.567) 4.269 7.800 ( -3.848 -2.795 -0.347) 4.769 7.830 ( 1.980 -1.227 0.037) 2.330 7.919 ( -5.024 3.409 0.446) 6.088 8.070 ( 1.113 3.387 0.095) 3.566 8.076 ( 0.426 1.992 0.393) 2.075 8.177 ( 0.306 1.522 -0.246) 1.572 8.195 ( -0.847 1.253 -0.662) 1.650 8.238 ( 1.123 0.356 0.435) 1.256 8.261 ( -0.939 -0.704 0.676) 1.355 8.565 ( 2.109 0.294 -0.821) 2.282 8.617 ( -2.502 1.100 -0.666) 2.813 8.725 ( 0.579 -1.983 -1.912) 2.815 8.738 ( -0.655 -1.690 -2.679) 3.234 9.114 ( 3.358 5.594 -0.153) 6.527 9.166 ( -0.282 3.691 -1.053) 3.849 9.254 ( -1.862 4.240 -0.222) 4.636 9.275 ( -2.830 0.510 -1.291) 3.152 9.582 ( 1.665 -1.201 -0.292) 2.074 9.609 ( -0.807 -1.319 -0.011) 1.547 9.745 ( 2.597 -2.299 -2.528) 4.292 9.800 ( -2.348 -2.996 -1.941) 4.273 9.932 ( 1.395 -8.080 -0.634) 8.224 9.962 ( -1.334 -7.534 -0.707) 7.684 10.065 ( 5.134 4.273 -2.896) 7.280 10.206 ( -7.948 4.927 -2.838) 9.773 10.524 ( 5.369 4.935 1.530) 7.451 10.615 ( -3.261 5.156 2.461) 6.579 10.932 ( 1.293 -3.298 2.806) 4.519 10.967 ( -1.789 -2.933 1.970) 3.960 11.259 ( 3.759 -3.675 3.405) 6.264 11.341 ( -3.432 -2.001 1.973) 4.435 ======================= Grid point 30 (15/32) ======================= q-point: ( 0.00 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 0.000 -0.781 -0.180) 0.802 0.920 ( 0.000 5.238 1.812) 5.542 1.010 ( 0.000 6.135 5.196) 8.040 1.424 ( 0.000 12.972 2.630) 13.236 1.445 ( 0.000 1.713 0.161) 1.721 1.524 ( 0.000 0.214 0.366) 0.424 1.528 ( 0.000 -6.572 -0.962) 6.643 1.583 ( 0.000 -3.430 0.748) 3.511 1.607 ( 0.000 0.896 -0.387) 0.976 1.701 ( 0.000 -5.183 0.960) 5.271 1.792 ( 0.000 18.619 2.467) 18.782 1.851 ( 0.000 2.295 -2.030) 3.063 2.200 ( 0.000 -19.493 0.948) 19.516 2.272 ( 0.000 11.585 0.807) 11.613 2.588 ( 0.000 14.683 -0.211) 14.684 2.673 ( 0.000 -0.197 0.778) 0.802 2.847 ( 0.000 -6.196 0.968) 6.271 2.965 ( 0.000 -2.100 -2.953) 3.623 2.973 ( 0.000 0.922 -0.440) 1.021 3.232 ( 0.000 2.258 -0.138) 2.262 3.437 ( 0.000 0.294 -2.144) 2.164 3.604 ( 0.000 2.251 0.748) 2.372 3.628 ( 0.000 2.462 -1.854) 3.082 3.693 ( 0.000 7.975 1.071) 8.047 3.855 ( 0.000 2.883 1.204) 3.124 3.984 ( 0.000 -7.018 -0.240) 7.022 4.047 ( 0.000 -7.573 0.045) 7.573 4.058 ( 0.000 4.147 -0.097) 4.148 4.085 ( 0.000 -5.734 0.549) 5.760 4.354 ( 0.000 -1.852 0.387) 1.892 4.424 ( 0.000 -4.221 -2.331) 4.822 4.465 ( 0.000 2.865 -3.319) 4.385 4.647 ( 0.000 5.226 1.996) 5.594 4.659 ( 0.000 1.656 -1.036) 1.954 4.758 ( 0.000 -1.294 -1.826) 2.239 4.786 ( 0.000 -4.699 0.616) 4.740 4.804 ( 0.000 1.343 -0.142) 1.351 4.857 ( 0.000 -2.322 -1.694) 2.874 4.978 ( 0.000 -1.603 1.473) 2.177 5.043 ( 0.000 -2.463 -0.838) 2.602 5.203 ( 0.000 -0.753 1.416) 1.604 5.407 ( 0.000 0.431 1.182) 1.258 5.417 ( 0.000 9.338 -0.490) 9.351 5.604 ( 0.000 2.466 -0.135) 2.470 5.844 ( 0.000 -9.661 -0.358) 9.668 5.934 ( 0.000 -0.382 0.012) 0.382 6.136 ( 0.000 -0.222 1.019) 1.043 6.213 ( 0.000 -7.165 0.480) 7.181 6.214 ( 0.000 -1.268 0.107) 1.272 6.269 ( 0.000 -0.251 0.121) 0.279 6.331 ( 0.000 2.366 -0.042) 2.366 6.405 ( 0.000 -1.524 0.030) 1.525 6.752 ( 0.000 1.458 0.708) 1.621 6.871 ( 0.000 -2.098 -0.000) 2.098 6.979 ( 0.000 5.276 0.506) 5.301 7.042 ( 0.000 -0.953 -0.145) 0.964 7.060 ( 0.000 2.578 0.035) 2.578 7.141 ( 0.000 -0.640 -1.159) 1.324 7.157 ( 0.000 -3.761 -0.003) 3.761 7.186 ( 0.000 -1.928 0.294) 1.950 7.352 ( 0.000 0.046 0.922) 0.923 7.377 ( 0.000 -0.555 -0.077) 0.560 7.402 ( 0.000 -0.249 0.101) 0.269 7.579 ( 0.000 -0.342 0.493) 0.600 7.691 ( 0.000 0.966 0.038) 0.966 7.784 ( 0.000 0.003 0.635) 0.635 7.801 ( 0.000 -1.450 -0.060) 1.451 8.053 ( 0.000 -0.303 0.787) 0.843 8.071 ( 0.000 1.819 0.615) 1.920 8.133 ( 0.000 2.568 0.003) 2.568 8.199 ( 0.000 0.953 -0.329) 1.008 8.238 ( 0.000 0.547 -0.723) 0.907 8.243 ( 0.000 -1.393 0.474) 1.472 8.258 ( 0.000 1.995 0.028) 1.996 8.578 ( 0.000 3.008 -0.993) 3.168 8.650 ( 0.000 -1.906 -1.257) 2.283 8.672 ( 0.000 -4.096 -1.189) 4.265 8.687 ( 0.000 0.789 -0.338) 0.858 9.191 ( 0.000 4.615 -0.160) 4.618 9.205 ( 0.000 1.344 -1.628) 2.111 9.314 ( 0.000 -0.099 -2.709) 2.710 9.409 ( 0.000 4.095 -0.004) 4.095 9.534 ( 0.000 -0.988 0.004) 0.988 9.594 ( 0.000 -0.616 0.122) 0.628 9.683 ( 0.000 -1.156 -2.964) 3.182 9.755 ( 0.000 -4.969 -0.418) 4.986 9.782 ( 0.000 -1.311 -1.843) 2.262 9.840 ( 0.000 -4.785 -0.352) 4.798 10.065 ( 0.000 1.503 -3.313) 3.639 10.419 ( 0.000 1.899 -4.452) 4.840 10.496 ( 0.000 2.441 3.568) 4.323 10.739 ( 0.000 2.663 2.991) 4.005 10.856 ( 0.000 -2.081 2.942) 3.603 10.957 ( 0.000 -0.867 0.591) 1.050 11.123 ( 0.000 -2.715 3.759) 4.637 11.354 ( 0.000 -0.706 1.545) 1.698 ======================= Grid point 31 (16/32) ======================= q-point: ( 0.33 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 0.902 -0.456 0.151) 1.022 0.922 ( -0.445 1.106 0.804) 1.438 1.101 ( 9.409 9.365 4.291) 13.951 1.378 ( -15.018 9.862 1.445) 18.024 1.461 ( 0.757 7.970 1.003) 8.068 1.469 ( -1.121 6.435 1.849) 6.789 1.529 ( 1.594 -0.532 -0.235) 1.697 1.572 ( -1.833 -0.756 -0.683) 2.098 1.686 ( 11.216 -8.212 -0.805) 13.924 1.756 ( 12.805 7.609 1.039) 14.932 1.797 ( 6.838 0.088 0.447) 6.853 1.943 ( -7.199 -5.221 -0.187) 8.895 2.148 ( -8.876 -1.808 0.956) 9.109 2.288 ( -20.102 -3.907 0.906) 20.498 2.463 ( 23.655 -1.213 0.635) 23.695 2.645 ( 3.647 11.437 0.259) 12.007 2.755 ( -6.158 3.350 0.890) 7.067 2.979 ( -19.371 2.531 -0.700) 19.548 3.059 ( 6.701 0.043 -0.360) 6.711 3.187 ( -4.017 0.226 -0.377) 4.041 3.516 ( 9.719 2.140 -1.319) 10.039 3.548 ( 8.066 -1.339 -1.185) 8.261 3.622 ( -1.859 0.024 -2.069) 2.782 3.690 ( -0.661 7.936 0.839) 8.007 3.824 ( -1.650 0.978 0.880) 2.110 3.928 ( -10.260 -7.701 -0.567) 12.841 4.131 ( 5.081 -3.144 0.580) 6.003 4.133 ( 5.352 2.709 0.094) 5.999 4.211 ( 4.631 0.376 -0.814) 4.717 4.296 ( -4.507 -3.747 -0.511) 5.883 4.319 ( -2.933 -4.417 0.263) 5.308 4.454 ( -5.774 -7.184 -1.172) 9.291 4.554 ( 5.433 1.966 -2.111) 6.151 4.655 ( -3.772 3.875 -1.469) 5.604 4.768 ( 1.021 2.426 -0.465) 2.673 4.790 ( -0.976 2.251 -0.316) 2.474 4.892 ( 3.392 -1.745 -1.525) 4.108 4.954 ( 0.280 -1.988 0.010) 2.007 5.010 ( 7.936 0.611 0.846) 8.004 5.076 ( 4.948 -3.150 0.697) 5.907 5.160 ( -4.481 -0.997 1.429) 4.808 5.235 ( -9.114 2.321 0.781) 9.437 5.528 ( 4.110 4.892 0.063) 6.390 5.588 ( -1.684 3.238 -0.074) 3.650 5.847 ( 0.860 -7.712 -0.071) 7.760 5.896 ( -3.247 -2.956 0.043) 4.392 6.133 ( -0.016 -0.747 0.506) 0.902 6.150 ( -2.189 -2.802 0.155) 3.559 6.252 ( 2.996 -0.932 0.068) 3.138 6.315 ( -1.936 1.887 0.011) 2.703 6.328 ( 2.352 -2.433 0.535) 3.426 6.367 ( -2.139 -2.993 0.362) 3.697 6.815 ( 4.678 1.839 0.571) 5.059 6.880 ( -0.101 -1.167 0.181) 1.185 6.950 ( -1.361 3.772 0.316) 4.022 6.988 ( -3.667 -0.282 -0.024) 3.678 7.085 ( 0.938 -0.235 -0.090) 0.971 7.098 ( -1.316 -1.520 0.033) 2.011 7.139 ( -0.104 -0.967 0.035) 0.974 7.180 ( -2.303 0.440 -0.023) 2.345 7.329 ( 1.538 -1.383 0.386) 2.104 7.366 ( -1.290 -1.368 -0.025) 1.881 7.564 ( 9.388 -0.173 -0.291) 9.394 7.629 ( 3.000 0.982 0.181) 3.162 7.681 ( -0.868 0.420 0.019) 0.965 7.741 ( -5.574 -1.768 -0.298) 5.855 7.836 ( 5.166 0.390 0.847) 5.249 7.977 ( -7.102 1.713 0.701) 7.340 8.081 ( 2.155 -0.277 0.693) 2.281 8.123 ( -1.435 0.869 0.230) 1.693 8.207 ( 0.676 0.889 -0.295) 1.155 8.226 ( -0.925 0.759 -0.460) 1.282 8.254 ( 0.549 0.124 0.149) 0.583 8.259 ( 0.005 1.502 0.053) 1.503 8.594 ( 1.429 2.294 -0.968) 2.871 8.629 ( -1.695 0.256 -1.038) 2.003 8.677 ( 0.458 -3.358 -1.051) 3.548 8.686 ( -0.254 -1.369 -0.680) 1.550 9.220 ( 1.549 1.444 -1.834) 2.801 9.236 ( 2.806 4.866 -0.542) 5.643 9.282 ( -1.260 -0.158 -1.775) 2.182 9.352 ( -4.640 3.949 -0.113) 6.094 9.561 ( 1.797 -0.747 -0.234) 1.960 9.588 ( -0.699 -0.605 -0.083) 0.928 9.701 ( 1.516 -1.926 -2.560) 3.544 9.735 ( -1.533 -3.156 -1.597) 3.855 9.797 ( 1.150 -3.200 -0.884) 3.513 9.824 ( -1.290 -4.329 -0.446) 4.539 10.131 ( 5.830 1.759 -2.909) 6.749 10.281 ( -8.061 2.004 -2.425) 8.653 10.607 ( 5.725 2.527 1.836) 6.522 10.703 ( -3.329 2.710 2.602) 5.019 10.869 ( 1.337 -2.122 2.686) 3.675 10.913 ( -2.752 -1.817 1.845) 3.779 11.201 ( 5.620 -1.612 2.541) 6.375 11.309 ( -4.137 -0.891 1.763) 4.584 ======================= Grid point 42 (17/32) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( 0.000 0.000 7.008) 7.008 0.552 ( 0.000 0.000 9.941) 9.941 0.847 ( 0.000 0.000 15.090) 15.090 0.992 ( 0.000 0.000 2.199) 2.199 1.246 ( 0.000 0.000 0.601) 0.601 1.270 ( 0.000 0.000 5.491) 5.491 1.291 ( 0.000 0.000 -1.655) 1.655 1.365 ( 0.000 0.000 -0.979) 0.979 1.415 ( 0.000 0.000 1.621) 1.621 1.554 ( 0.000 0.000 -0.496) 0.496 1.607 ( 0.000 0.000 -0.269) 0.269 1.679 ( 0.000 0.000 -0.780) 0.780 2.152 ( 0.000 0.000 0.911) 0.911 2.253 ( 0.000 0.000 0.016) 0.016 2.402 ( 0.000 0.000 0.053) 0.053 2.822 ( 0.000 0.000 1.936) 1.936 2.842 ( 0.000 0.000 -1.527) 1.527 2.861 ( 0.000 0.000 -3.746) 3.746 2.903 ( 0.000 0.000 0.281) 0.281 3.183 ( 0.000 0.000 1.246) 1.246 3.328 ( 0.000 0.000 0.453) 0.453 3.420 ( 0.000 0.000 -1.421) 1.421 3.527 ( 0.000 0.000 -1.029) 1.029 3.748 ( 0.000 0.000 -0.170) 0.170 3.873 ( 0.000 0.000 -5.718) 5.718 3.959 ( 0.000 0.000 0.003) 0.003 4.079 ( 0.000 0.000 -0.643) 0.643 4.119 ( 0.000 0.000 -1.060) 1.060 4.140 ( 0.000 0.000 0.961) 0.961 4.229 ( 0.000 0.000 -2.483) 2.483 4.517 ( 0.000 0.000 1.173) 1.173 4.578 ( 0.000 0.000 -1.234) 1.234 4.583 ( 0.000 0.000 3.171) 3.171 4.720 ( 0.000 0.000 -0.035) 0.035 4.733 ( 0.000 0.000 0.595) 0.595 4.849 ( 0.000 0.000 0.218) 0.218 4.951 ( 0.000 0.000 -0.910) 0.910 4.963 ( 0.000 0.000 -0.826) 0.826 5.022 ( 0.000 0.000 -3.115) 3.115 5.137 ( 0.000 0.000 0.844) 0.844 5.202 ( 0.000 0.000 -0.519) 0.519 5.404 ( 0.000 0.000 2.013) 2.013 5.448 ( 0.000 0.000 -0.345) 0.345 5.518 ( 0.000 0.000 1.561) 1.561 5.920 ( 0.000 0.000 0.319) 0.319 6.080 ( 0.000 0.000 -0.562) 0.562 6.153 ( 0.000 0.000 -0.463) 0.463 6.260 ( 0.000 0.000 -0.227) 0.227 6.346 ( 0.000 0.000 0.341) 0.341 6.351 ( 0.000 0.000 0.132) 0.132 6.539 ( 0.000 0.000 -0.070) 0.070 6.743 ( 0.000 0.000 0.074) 0.074 6.781 ( 0.000 0.000 0.980) 0.980 6.820 ( 0.000 0.000 2.055) 2.055 6.838 ( 0.000 0.000 0.001) 0.001 6.839 ( 0.000 0.000 -0.180) 0.180 7.056 ( 0.000 0.000 -0.623) 0.623 7.202 ( 0.000 0.000 -0.381) 0.381 7.261 ( 0.000 0.000 0.920) 0.920 7.345 ( 0.000 0.000 0.573) 0.573 7.375 ( 0.000 0.000 1.319) 1.319 7.381 ( 0.000 0.000 -0.426) 0.426 7.443 ( 0.000 0.000 0.763) 0.763 7.465 ( 0.000 0.000 0.338) 0.338 7.591 ( 0.000 0.000 -2.141) 2.141 7.833 ( 0.000 0.000 0.732) 0.732 7.878 ( 0.000 0.000 0.612) 0.612 7.902 ( 0.000 0.000 0.843) 0.843 7.976 ( 0.000 0.000 -3.640) 3.640 8.044 ( 0.000 0.000 0.791) 0.791 8.117 ( 0.000 0.000 -0.539) 0.539 8.174 ( 0.000 0.000 -1.218) 1.218 8.235 ( 0.000 0.000 0.774) 0.774 8.328 ( 0.000 0.000 0.681) 0.681 8.462 ( 0.000 0.000 -0.532) 0.532 8.548 ( 0.000 0.000 -1.122) 1.122 8.588 ( 0.000 0.000 -0.455) 0.455 8.826 ( 0.000 0.000 -2.505) 2.505 8.976 ( 0.000 0.000 0.430) 0.430 9.083 ( 0.000 0.000 -0.202) 0.202 9.095 ( 0.000 0.000 0.014) 0.014 9.325 ( 0.000 0.000 -0.421) 0.421 9.590 ( 0.000 0.000 -0.024) 0.024 9.673 ( 0.000 0.000 0.348) 0.348 9.750 ( 0.000 0.000 -2.632) 2.632 9.774 ( 0.000 0.000 -3.540) 3.540 9.900 ( 0.000 0.000 -1.289) 1.289 10.048 ( 0.000 0.000 -2.253) 2.253 10.104 ( 0.000 0.000 -1.187) 1.187 10.142 ( 0.000 0.000 -1.330) 1.330 10.363 ( 0.000 0.000 2.957) 2.957 10.553 ( 0.000 0.000 2.854) 2.854 11.023 ( 0.000 0.000 0.857) 0.857 11.117 ( 0.000 0.000 3.460) 3.460 11.467 ( 0.000 0.000 1.981) 1.981 11.518 ( 0.000 0.000 1.239) 1.239 ======================= Grid point 43 (18/32) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 20.356 0.000 4.158) 20.777 0.742 ( 6.402 0.000 9.438) 11.405 0.876 ( -5.791 0.000 6.869) 8.984 1.032 ( 7.668 0.000 2.807) 8.165 1.068 ( -17.094 0.000 2.360) 17.256 1.173 ( -1.129 0.000 3.896) 4.056 1.291 ( 10.566 0.000 7.799) 13.132 1.361 ( -0.294 0.000 -0.440) 0.529 1.366 ( -0.982 0.000 -0.255) 1.015 1.567 ( -1.573 0.000 0.271) 1.596 1.674 ( 1.862 0.000 -2.778) 3.344 1.915 ( -5.452 0.000 0.420) 5.469 2.048 ( 4.220 0.000 -0.888) 4.312 2.333 ( 9.297 0.000 -0.616) 9.318 2.384 ( 16.168 0.000 1.342) 16.223 2.559 ( -25.339 0.000 0.031) 25.339 2.566 ( -12.617 0.000 -0.005) 12.617 2.776 ( -18.331 0.000 0.229) 18.333 3.134 ( 7.981 0.000 1.238) 8.076 3.177 ( 16.986 0.000 -1.964) 17.099 3.288 ( -5.636 0.000 1.436) 5.816 3.444 ( -8.301 0.000 -1.140) 8.379 3.674 ( 13.681 0.000 -3.048) 14.017 3.852 ( -3.418 0.000 -5.003) 6.059 3.926 ( 8.701 0.000 -0.347) 8.708 3.968 ( 0.806 0.000 -0.066) 0.809 4.093 ( 0.615 0.000 -1.448) 1.573 4.103 ( -0.878 0.000 -1.425) 1.674 4.135 ( 4.323 0.000 0.119) 4.325 4.279 ( 6.134 0.000 -1.054) 6.224 4.384 ( -13.675 0.000 -0.647) 13.690 4.501 ( -13.932 0.000 0.186) 13.933 4.570 ( 2.782 0.000 2.265) 3.588 4.616 ( -1.794 0.000 1.944) 2.646 4.761 ( 6.663 0.000 -0.287) 6.669 4.850 ( -1.137 0.000 -1.793) 2.123 5.004 ( 0.579 0.000 -1.573) 1.676 5.040 ( 1.718 0.000 -0.320) 1.748 5.131 ( -1.195 0.000 -0.008) 1.195 5.144 ( 10.918 0.000 -0.351) 10.924 5.158 ( -1.873 0.000 -0.118) 1.877 5.329 ( -6.510 0.000 0.342) 6.519 5.473 ( 1.601 0.000 1.180) 1.989 5.504 ( -1.227 0.000 1.565) 1.988 5.947 ( 2.592 0.000 -0.012) 2.592 6.023 ( -4.215 0.000 -0.325) 4.228 6.207 ( 4.205 0.000 -0.298) 4.215 6.283 ( 2.008 0.000 -0.143) 2.013 6.299 ( -4.038 0.000 0.208) 4.043 6.329 ( -1.995 0.000 0.033) 1.995 6.596 ( 4.612 0.000 -0.162) 4.615 6.699 ( -4.945 0.000 0.033) 4.945 6.764 ( 1.901 0.000 0.031) 1.902 6.811 ( -2.221 0.000 -0.004) 2.221 6.833 ( 1.219 0.000 1.869) 2.231 6.858 ( -0.527 0.000 0.937) 1.075 7.088 ( 2.867 0.000 -0.519) 2.913 7.159 ( -3.428 0.000 -0.352) 3.446 7.311 ( 4.097 0.000 0.993) 4.216 7.364 ( 1.201 0.000 0.254) 1.228 7.380 ( -0.295 0.000 -0.169) 0.340 7.397 ( -3.067 0.000 0.957) 3.213 7.434 ( 3.992 0.000 0.356) 4.008 7.520 ( -2.562 0.000 -0.354) 2.586 7.713 ( 13.259 0.000 -6.673) 14.844 7.837 ( 0.397 0.000 0.733) 0.833 7.853 ( -1.145 0.000 0.727) 1.357 7.923 ( -5.883 0.000 -5.374) 7.968 7.948 ( 3.022 0.000 0.689) 3.100 8.012 ( -2.727 0.000 0.704) 2.816 8.123 ( 0.610 0.000 -0.487) 0.780 8.145 ( -1.562 0.000 -0.593) 1.671 8.268 ( 2.094 0.000 0.457) 2.143 8.308 ( -1.674 0.000 0.605) 1.780 8.496 ( 2.855 0.000 -0.427) 2.887 8.558 ( -2.588 0.000 -0.395) 2.618 8.592 ( 4.390 0.000 -1.327) 4.586 8.721 ( -7.273 0.000 -2.134) 7.580 9.004 ( 2.451 0.000 0.260) 2.465 9.062 ( -2.687 0.000 0.050) 2.687 9.170 ( 5.850 0.000 -0.319) 5.859 9.278 ( -4.111 0.000 -0.347) 4.126 9.615 ( 1.998 0.000 -0.056) 1.998 9.655 ( -1.576 0.000 0.199) 1.588 9.801 ( 2.441 0.000 -2.992) 3.862 9.815 ( 5.756 0.000 -2.387) 6.232 9.862 ( -2.990 0.000 -1.808) 3.494 9.957 ( -6.984 0.000 -2.082) 7.288 10.115 ( 0.849 0.000 -1.174) 1.449 10.132 ( -0.761 0.000 -1.253) 1.465 10.431 ( 4.836 0.000 2.696) 5.537 10.519 ( -3.185 0.000 2.769) 4.220 11.054 ( 2.484 0.000 1.484) 2.894 11.101 ( -1.604 0.000 2.756) 3.189 11.458 ( -0.420 0.000 2.629) 2.662 11.475 ( -2.327 0.000 3.100) 3.876 ======================= Grid point 45 (19/32) ======================= q-point: ( 0.00 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 0.000 7.215 11.315) 13.419 0.770 ( 0.000 17.723 7.394) 19.204 0.955 ( 0.000 9.326 2.156) 9.572 1.015 ( 0.000 13.293 4.071) 13.903 1.202 ( 0.000 -4.662 2.176) 5.145 1.319 ( 0.000 5.027 4.648) 6.846 1.321 ( 0.000 6.000 1.534) 6.193 1.453 ( 0.000 8.311 -3.099) 8.870 1.510 ( 0.000 3.637 2.004) 4.153 1.632 ( 0.000 3.484 0.002) 3.484 1.635 ( 0.000 2.928 -0.988) 3.091 1.720 ( 0.000 11.781 -1.199) 11.841 1.985 ( 0.000 -11.569 1.440) 11.658 2.131 ( 0.000 -9.010 -0.744) 9.040 2.553 ( 0.000 8.224 0.557) 8.243 2.806 ( 0.000 -3.860 1.374) 4.098 2.868 ( 0.000 2.305 -1.285) 2.639 2.876 ( 0.000 1.085 -3.487) 3.652 3.002 ( 0.000 7.829 0.243) 7.833 3.150 ( 0.000 -2.000 1.094) 2.280 3.347 ( 0.000 1.697 -0.439) 1.752 3.432 ( 0.000 1.565 -0.788) 1.752 3.442 ( 0.000 -5.133 -0.191) 5.137 3.681 ( 0.000 -3.751 -1.719) 4.126 3.956 ( 0.000 -0.145 -0.020) 0.146 3.987 ( 0.000 7.668 -4.059) 8.676 3.997 ( 0.000 -6.129 0.056) 6.129 4.150 ( 0.000 4.593 -0.828) 4.667 4.229 ( 0.000 2.741 0.522) 2.790 4.280 ( 0.000 4.453 -2.586) 5.149 4.455 ( 0.000 -5.409 0.568) 5.439 4.579 ( 0.000 0.073 3.396) 3.397 4.580 ( 0.000 0.147 -1.799) 1.805 4.618 ( 0.000 -7.982 0.123) 7.982 4.737 ( 0.000 0.312 0.189) 0.365 4.833 ( 0.000 -0.994 0.224) 1.019 4.922 ( 0.000 -3.792 -0.778) 3.871 4.978 ( 0.000 -3.657 -3.055) 4.766 5.025 ( 0.000 6.122 -0.827) 6.178 5.159 ( 0.000 -1.200 -0.002) 1.200 5.196 ( 0.000 1.835 0.350) 1.868 5.322 ( 0.000 -7.359 2.082) 7.648 5.463 ( 0.000 0.442 0.457) 0.636 5.496 ( 0.000 -0.858 0.764) 1.149 5.927 ( 0.000 0.559 0.239) 0.608 6.111 ( 0.000 2.433 -0.032) 2.433 6.141 ( 0.000 -1.653 -0.576) 1.751 6.261 ( 0.000 0.097 -0.251) 0.269 6.307 ( 0.000 -1.562 0.051) 1.562 6.356 ( 0.000 -2.490 0.322) 2.510 6.500 ( 0.000 -3.074 0.201) 3.080 6.675 ( 0.000 -9.114 0.668) 9.138 6.736 ( 0.000 0.929 0.107) 0.935 6.739 ( 0.000 -0.795 1.060) 1.325 6.861 ( 0.000 4.407 0.909) 4.500 7.036 ( 0.000 -2.586 -1.043) 2.789 7.050 ( 0.000 9.415 -0.039) 9.415 7.170 ( 0.000 -3.029 -0.436) 3.061 7.176 ( 0.000 -3.698 -0.113) 3.700 7.367 ( 0.000 0.551 1.224) 1.342 7.380 ( 0.000 1.231 0.615) 1.376 7.393 ( 0.000 -4.614 0.475) 4.638 7.453 ( 0.000 -1.104 0.352) 1.159 7.528 ( 0.000 7.763 -0.642) 7.789 7.588 ( 0.000 0.163 -1.182) 1.193 7.823 ( 0.000 -0.848 0.746) 1.129 7.911 ( 0.000 3.222 0.042) 3.222 7.921 ( 0.000 -4.280 -2.571) 4.993 7.939 ( 0.000 3.628 0.657) 3.687 8.055 ( 0.000 1.144 0.642) 1.312 8.145 ( 0.000 2.181 -0.469) 2.231 8.171 ( 0.000 0.020 -0.764) 0.764 8.224 ( 0.000 -0.730 0.774) 1.065 8.317 ( 0.000 -0.990 0.671) 1.196 8.529 ( 0.000 -1.155 -1.190) 1.659 8.533 ( 0.000 5.283 -1.063) 5.389 8.638 ( 0.000 3.199 -2.461) 4.036 8.771 ( 0.000 -4.217 -2.151) 4.734 9.000 ( 0.000 2.393 0.387) 2.424 9.096 ( 0.000 1.192 -0.532) 1.305 9.161 ( 0.000 5.429 -0.139) 5.431 9.307 ( 0.000 -1.474 -0.603) 1.593 9.578 ( 0.000 -1.042 -0.077) 1.045 9.656 ( 0.000 -1.444 0.401) 1.498 9.692 ( 0.000 -2.742 -3.082) 4.125 9.849 ( 0.000 4.370 -3.091) 5.353 9.860 ( 0.000 -3.229 -1.644) 3.623 10.045 ( 0.000 -5.378 -1.042) 5.478 10.085 ( 0.000 -3.352 -1.184) 3.555 10.123 ( 0.000 4.387 -2.943) 5.282 10.402 ( 0.000 3.431 2.948) 4.523 10.603 ( 0.000 4.299 2.502) 4.974 11.010 ( 0.000 -1.205 1.015) 1.575 11.089 ( 0.000 -2.556 3.278) 4.157 11.448 ( 0.000 -5.658 2.857) 6.339 11.453 ( 0.000 -1.519 1.959) 2.479 ======================= Grid point 46 (20/32) ======================= q-point: ( 0.33 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 3.088 6.302 7.972) 10.621 0.814 ( 5.165 8.972 5.863) 11.897 0.988 ( -0.577 3.162 4.150) 5.249 1.070 ( 0.584 8.838 3.313) 9.456 1.122 ( -4.918 -2.406 2.887) 6.189 1.207 ( -10.491 8.084 3.850) 13.793 1.361 ( 7.722 6.327 2.568) 10.308 1.433 ( -3.520 5.207 0.316) 6.293 1.494 ( 9.206 14.289 1.562) 17.070 1.622 ( -0.696 4.878 -1.422) 5.129 1.664 ( 2.419 -0.387 -2.279) 3.346 1.938 ( -5.176 3.460 0.621) 6.257 2.042 ( 11.239 -0.036 -0.659) 11.258 2.234 ( 7.132 -5.867 -0.180) 9.237 2.413 ( 7.380 1.826 1.265) 7.707 2.580 ( -9.961 0.635 0.303) 9.986 2.698 ( -19.496 9.319 0.005) 21.609 2.792 ( -19.760 0.688 0.468) 19.778 3.111 ( 9.837 -2.158 0.475) 10.082 3.168 ( 12.136 -0.696 -1.846) 12.295 3.321 ( -3.559 3.382 1.228) 5.061 3.403 ( -4.281 -1.484 -0.374) 4.546 3.639 ( 10.701 -3.101 -2.757) 11.478 3.756 ( 0.406 -5.469 -3.174) 6.336 3.961 ( 3.199 -6.089 -0.610) 6.905 3.987 ( 2.788 1.313 -0.352) 3.102 4.043 ( 0.758 5.902 -1.972) 6.268 4.093 ( -4.899 -0.044 -1.305) 5.070 4.254 ( 3.724 4.613 -0.110) 5.929 4.326 ( 4.649 3.940 -1.258) 6.223 4.416 ( -10.207 2.341 -0.272) 10.475 4.483 ( -9.048 -1.689 -0.079) 9.204 4.554 ( 5.144 -1.739 1.377) 5.602 4.623 ( -1.178 1.116 1.267) 2.059 4.725 ( 2.677 -3.082 -0.386) 4.101 4.793 ( -2.046 -5.133 -1.707) 5.783 4.967 ( 0.941 -2.863 -1.515) 3.373 5.013 ( 0.750 -2.082 -0.116) 2.216 5.104 ( 3.217 -0.309 -0.160) 3.235 5.125 ( -0.265 -1.330 -0.322) 1.394 5.219 ( 2.909 2.772 0.318) 4.031 5.300 ( -2.892 -3.689 1.055) 4.805 5.460 ( 0.242 -0.252 0.786) 0.860 5.479 ( -1.253 -1.353 1.106) 2.150 5.954 ( 2.627 0.347 0.162) 2.654 6.037 ( -4.925 0.704 0.078) 4.975 6.191 ( 3.523 -1.410 -0.401) 3.816 6.263 ( -2.365 -1.928 -0.007) 3.051 6.287 ( 0.986 -0.267 -0.234) 1.048 6.331 ( -2.221 -1.348 0.042) 2.599 6.556 ( 4.033 -3.245 0.188) 5.180 6.632 ( -3.063 -4.837 0.245) 5.730 6.748 ( 0.724 -1.283 1.034) 1.799 6.755 ( 0.415 -1.823 0.609) 1.966 6.899 ( 3.540 5.722 0.663) 6.762 6.991 ( -4.595 8.058 0.238) 9.279 7.057 ( 2.340 -2.891 -0.524) 3.756 7.125 ( -3.551 -3.120 -0.360) 4.741 7.216 ( 3.705 -4.744 0.220) 6.024 7.307 ( -4.346 -4.126 0.255) 5.998 7.408 ( 2.785 -0.724 0.636) 2.948 7.431 ( 0.914 0.347 0.571) 1.133 7.500 ( 1.767 4.655 -0.175) 4.982 7.541 ( -1.734 2.805 -0.195) 3.303 7.678 ( 10.081 -2.079 -3.603) 10.905 7.831 ( 0.258 -0.477 0.710) 0.893 7.862 ( -4.614 -2.659 -2.357) 5.823 7.869 ( -2.711 0.427 -0.462) 2.783 7.991 ( 2.807 3.472 0.163) 4.468 8.038 ( -1.584 2.017 0.397) 2.595 8.148 ( 0.255 1.790 -0.362) 1.844 8.156 ( -0.647 0.963 -0.388) 1.224 8.256 ( 2.088 -0.895 0.494) 2.324 8.297 ( -1.699 -0.979 0.598) 2.050 8.546 ( 1.136 3.079 -1.003) 3.431 8.552 ( 1.168 -0.177 -1.002) 1.549 8.635 ( 0.824 3.168 -2.467) 4.099 8.706 ( -4.845 -1.287 -2.337) 5.531 9.030 ( 2.583 2.533 0.198) 3.623 9.088 ( -2.241 2.272 -0.153) 3.195 9.186 ( 3.338 1.712 -0.315) 3.765 9.265 ( -3.511 -0.975 -0.411) 3.667 9.602 ( 1.914 -1.126 -0.095) 2.223 9.640 ( -1.450 -1.325 0.187) 1.973 9.739 ( 3.771 -2.912 -2.790) 5.521 9.819 ( -3.425 -3.111 -2.045) 5.059 9.898 ( 4.613 4.741 -2.728) 7.155 10.023 ( -6.354 4.485 -2.377) 8.133 10.059 ( 0.966 -4.859 -0.975) 5.049 10.082 ( -1.212 -4.285 -1.174) 4.605 10.474 ( 5.058 3.811 2.478) 6.801 10.566 ( -3.363 4.122 2.482) 5.870 11.037 ( 2.125 -1.600 1.637) 3.124 11.077 ( -1.317 -2.314 2.726) 3.811 11.430 ( -0.771 -3.918 3.399) 5.243 11.437 ( -1.100 -1.950 2.519) 3.370 ======================= Grid point 48 (21/32) ======================= q-point: ( 0.00 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( 0.000 5.606 6.659) 8.704 0.957 ( 0.000 -1.459 2.500) 2.894 1.065 ( 0.000 -2.647 2.858) 3.896 1.170 ( 0.000 19.136 5.288) 19.853 1.368 ( 0.000 6.519 0.391) 6.531 1.467 ( 0.000 7.155 1.452) 7.300 1.472 ( 0.000 6.247 -0.586) 6.275 1.580 ( 0.000 5.538 2.118) 5.929 1.630 ( 0.000 -0.221 0.979) 1.004 1.706 ( 0.000 1.100 -1.060) 1.527 1.772 ( 0.000 -4.501 0.709) 4.556 1.828 ( 0.000 15.411 -0.059) 15.411 1.930 ( 0.000 -1.623 -0.119) 1.627 2.150 ( 0.000 23.684 -0.245) 23.685 2.598 ( 0.000 -15.149 1.317) 15.206 2.673 ( 0.000 2.982 0.829) 3.095 2.895 ( 0.000 0.614 -4.061) 4.107 2.922 ( 0.000 2.585 -0.840) 2.718 3.055 ( 0.000 -8.515 1.222) 8.602 3.150 ( 0.000 5.551 0.125) 5.552 3.375 ( 0.000 0.683 -2.287) 2.387 3.468 ( 0.000 8.131 0.733) 8.164 3.517 ( 0.000 6.422 0.628) 6.453 3.624 ( 0.000 -1.455 -2.010) 2.482 3.886 ( 0.000 -3.557 0.752) 3.636 3.977 ( 0.000 2.260 -0.122) 2.263 4.094 ( 0.000 -0.393 -2.224) 2.259 4.180 ( 0.000 -2.973 -0.407) 3.001 4.222 ( 0.000 -3.678 1.150) 3.854 4.355 ( 0.000 -1.572 -1.061) 1.897 4.375 ( 0.000 3.170 -2.390) 3.970 4.455 ( 0.000 -6.370 -0.154) 6.372 4.583 ( 0.000 0.495 -2.578) 2.625 4.604 ( 0.000 2.741 2.591) 3.772 4.758 ( 0.000 1.649 -0.027) 1.649 4.820 ( 0.000 -5.439 -0.761) 5.492 4.827 ( 0.000 0.225 0.196) 0.299 4.884 ( 0.000 -4.626 -2.838) 5.427 5.096 ( 0.000 -3.820 -0.702) 3.884 5.142 ( 0.000 -8.648 2.195) 8.922 5.192 ( 0.000 9.537 -0.635) 9.558 5.238 ( 0.000 0.837 0.966) 1.279 5.438 ( 0.000 -0.989 1.578) 1.862 5.534 ( 0.000 3.209 -0.262) 3.220 5.934 ( 0.000 -0.102 0.079) 0.129 6.047 ( 0.000 -8.006 -0.675) 8.035 6.154 ( 0.000 1.240 0.878) 1.519 6.264 ( 0.000 -1.632 -0.040) 1.632 6.281 ( 0.000 -0.882 0.004) 0.882 6.289 ( 0.000 -0.549 0.099) 0.558 6.443 ( 0.000 -12.266 0.321) 12.271 6.444 ( 0.000 -1.997 0.413) 2.039 6.739 ( 0.000 1.203 1.300) 1.771 6.843 ( 0.000 7.587 0.441) 7.599 6.943 ( 0.000 -3.813 -0.293) 3.824 6.978 ( 0.000 4.403 0.305) 4.414 7.090 ( 0.000 -3.871 -0.368) 3.889 7.129 ( 0.000 -1.277 -1.287) 1.813 7.189 ( 0.000 3.317 0.187) 3.322 7.272 ( 0.000 -6.398 0.029) 6.398 7.374 ( 0.000 0.228 1.213) 1.234 7.389 ( 0.000 -0.496 -0.033) 0.497 7.424 ( 0.000 -1.458 0.317) 1.492 7.593 ( 0.000 0.399 0.317) 0.510 7.646 ( 0.000 3.412 -0.297) 3.425 7.806 ( 0.000 -0.719 0.601) 0.937 7.841 ( 0.000 -2.922 -0.796) 3.029 8.001 ( 0.000 4.825 0.201) 4.829 8.042 ( 0.000 5.704 0.332) 5.714 8.082 ( 0.000 0.831 0.732) 1.107 8.175 ( 0.000 0.268 -0.511) 0.577 8.186 ( 0.000 2.002 -0.033) 2.002 8.226 ( 0.000 0.980 -0.110) 0.986 8.289 ( 0.000 -1.617 0.532) 1.702 8.517 ( 0.000 0.379 -1.200) 1.258 8.631 ( 0.000 3.600 -0.906) 3.712 8.671 ( 0.000 -0.847 -2.576) 2.712 8.685 ( 0.000 -3.192 -2.076) 3.808 9.078 ( 0.000 5.033 0.221) 5.038 9.130 ( 0.000 1.917 -1.371) 2.357 9.275 ( 0.000 -1.477 -1.602) 2.179 9.289 ( 0.000 6.479 -0.089) 6.480 9.553 ( 0.000 -1.151 -0.148) 1.161 9.623 ( 0.000 -1.573 0.370) 1.616 9.645 ( 0.000 -1.802 -3.095) 3.581 9.787 ( 0.000 -3.369 -2.071) 3.955 9.897 ( 0.000 -8.276 -0.835) 8.318 9.936 ( 0.000 3.668 -3.024) 4.753 9.964 ( 0.000 -7.002 -0.709) 7.037 10.243 ( 0.000 5.566 -3.733) 6.702 10.490 ( 0.000 4.696 3.097) 5.625 10.707 ( 0.000 5.235 2.230) 5.690 10.977 ( 0.000 -2.017 1.802) 2.705 11.021 ( 0.000 -3.503 2.383) 4.237 11.316 ( 0.000 -6.280 4.011) 7.452 11.419 ( 0.000 -1.647 1.869) 2.491 ======================= Grid point 49 (22/32) ======================= q-point: ( 0.33 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 3.755 4.872 4.523) 7.635 0.954 ( -1.445 -0.879 2.279) 2.838 1.054 ( 1.218 3.204 3.138) 4.647 1.151 ( -5.234 11.897 2.024) 13.154 1.308 ( -0.894 11.587 5.175) 12.721 1.374 ( -4.436 7.586 3.314) 9.392 1.493 ( 2.082 5.523 -0.097) 5.903 1.529 ( -1.394 3.587 0.904) 3.953 1.639 ( 2.668 1.324 -1.451) 3.313 1.704 ( -2.802 3.013 -1.327) 4.324 1.884 ( 5.010 10.760 -0.334) 11.874 1.938 ( 0.927 -6.703 -1.112) 6.858 2.081 ( 16.606 7.077 0.935) 18.075 2.317 ( 2.864 15.552 0.922) 15.841 2.410 ( -2.248 -2.497 1.448) 3.658 2.545 ( 2.031 -4.014 0.874) 4.583 2.768 ( -18.289 -2.357 0.953) 18.465 2.870 ( -18.253 6.450 -0.431) 19.364 3.061 ( 8.918 -1.753 -0.491) 9.101 3.161 ( 3.357 0.328 -1.360) 3.637 3.421 ( 1.732 5.192 0.471) 5.494 3.466 ( -0.174 7.099 0.383) 7.111 3.571 ( 6.898 -2.470 -2.202) 7.651 3.656 ( -0.876 -3.741 -2.647) 4.666 3.853 ( 2.661 -3.455 -0.089) 4.362 3.999 ( -3.884 -0.773 -1.147) 4.123 4.087 ( -1.266 0.114 -0.287) 1.303 4.150 ( -1.534 3.348 -1.392) 3.936 4.268 ( 3.817 -3.825 0.702) 5.449 4.365 ( -3.713 -1.912 0.030) 4.177 4.444 ( 4.868 -3.267 -0.343) 5.873 4.467 ( 3.652 -0.656 -0.957) 3.832 4.508 ( -1.528 3.534 -1.185) 4.028 4.616 ( -2.851 -8.412 -1.712) 9.045 4.681 ( -0.822 3.991 -0.074) 4.076 4.727 ( -2.760 1.210 -0.616) 3.076 4.907 ( 2.369 -2.786 -1.628) 4.003 4.975 ( -2.021 -1.225 0.025) 2.363 5.072 ( 4.548 -2.808 0.231) 5.350 5.151 ( -2.376 3.622 0.383) 4.349 5.190 ( 2.592 -5.689 1.427) 6.413 5.239 ( -1.376 -0.765 0.887) 1.807 5.461 ( 2.082 1.572 0.850) 2.744 5.510 ( -2.169 3.321 -0.015) 3.966 5.947 ( 1.508 -1.362 0.215) 2.044 6.005 ( -3.539 -5.044 0.185) 6.165 6.158 ( 1.516 -1.156 -0.152) 1.912 6.215 ( -3.592 -2.880 -0.265) 4.612 6.285 ( 0.184 -1.403 -0.004) 1.415 6.286 ( 0.127 -0.093 -0.110) 0.191 6.466 ( 1.284 -5.026 0.757) 5.242 6.470 ( 1.091 -8.933 0.691) 9.026 6.768 ( 2.409 3.257 0.995) 4.171 6.819 ( -2.057 6.261 0.581) 6.616 6.967 ( 2.258 -4.303 -0.273) 4.867 7.010 ( 1.077 1.520 0.147) 1.869 7.057 ( -0.720 -0.686 -0.099) 1.000 7.122 ( -2.599 1.677 0.235) 3.102 7.147 ( -0.178 0.033 -0.290) 0.341 7.210 ( -4.223 -4.762 -0.023) 6.365 7.379 ( 1.856 -1.970 0.492) 2.751 7.406 ( -0.006 -2.068 -0.017) 2.068 7.552 ( 6.585 0.813 -0.371) 6.645 7.602 ( 0.217 2.100 0.058) 2.112 7.665 ( 2.905 0.679 -0.588) 3.040 7.781 ( -5.566 -3.044 -1.148) 6.446 7.842 ( 3.384 0.749 0.797) 3.557 7.931 ( -4.609 3.811 0.623) 6.012 8.074 ( 1.249 3.982 0.246) 4.181 8.086 ( 0.008 2.167 0.477) 2.219 8.172 ( 0.350 1.024 -0.140) 1.091 8.185 ( -0.513 1.430 -0.253) 1.540 8.244 ( 1.411 -0.039 0.114) 1.416 8.274 ( -1.308 -1.102 0.379) 1.752 8.544 ( 2.369 0.302 -1.034) 2.602 8.600 ( -2.553 1.157 -0.847) 2.928 8.674 ( 0.220 0.060 -2.586) 2.596 8.680 ( -0.363 -0.863 -2.322) 2.504 9.110 ( 2.620 5.056 -0.156) 5.697 9.141 ( 0.392 2.398 -1.158) 2.692 9.248 ( -1.851 -0.209 -1.007) 2.117 9.250 ( -2.382 4.161 -0.282) 4.803 9.576 ( 1.747 -1.237 -0.171) 2.147 9.609 ( -1.224 -1.431 0.122) 1.887 9.684 ( 3.108 -2.359 -2.856) 4.835 9.751 ( -2.931 -3.220 -2.351) 4.948 9.916 ( 1.401 -7.754 -0.800) 7.920 9.943 ( -1.010 -6.491 -0.973) 6.641 10.003 ( 5.214 3.569 -2.507) 6.797 10.142 ( -7.255 5.140 -2.739) 9.304 10.569 ( 5.394 4.939 2.282) 7.662 10.667 ( -3.600 5.124 2.203) 6.638 10.991 ( 1.149 -2.712 2.204) 3.678 11.014 ( -0.792 -3.437 2.387) 4.259 11.337 ( 2.040 -4.487 3.411) 5.994 11.390 ( -2.517 -2.291 2.295) 4.105 ======================= Grid point 51 (23/32) ======================= q-point: ( 0.00 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 0.000 -1.064 0.579) 1.211 0.945 ( 0.000 0.773 0.495) 0.918 1.139 ( 0.000 8.536 5.879) 10.365 1.451 ( 0.000 1.463 0.460) 1.534 1.490 ( 0.000 9.626 3.071) 10.103 1.518 ( 0.000 -7.796 0.215) 7.799 1.534 ( 0.000 1.085 0.504) 1.197 1.578 ( 0.000 0.313 -2.092) 2.116 1.604 ( 0.000 -0.724 1.180) 1.385 1.736 ( 0.000 -3.754 2.139) 4.321 1.803 ( 0.000 1.990 -2.263) 3.014 1.851 ( 0.000 16.735 2.680) 16.948 2.233 ( 0.000 -18.479 2.167) 18.605 2.288 ( 0.000 11.736 0.594) 11.751 2.581 ( 0.000 14.506 -0.447) 14.513 2.690 ( 0.000 -0.371 0.706) 0.797 2.870 ( 0.000 -5.049 0.317) 5.059 2.888 ( 0.000 -3.321 -3.179) 4.598 2.962 ( 0.000 1.057 -0.567) 1.199 3.229 ( 0.000 2.036 -0.174) 2.044 3.384 ( 0.000 0.293 -2.554) 2.570 3.587 ( 0.000 1.087 -1.865) 2.159 3.622 ( 0.000 2.288 0.856) 2.443 3.712 ( 0.000 9.313 0.668) 9.337 3.883 ( 0.000 3.192 1.236) 3.423 3.978 ( 0.000 -6.360 -0.276) 6.366 4.049 ( 0.000 -7.593 0.149) 7.595 4.056 ( 0.000 4.336 -0.091) 4.337 4.104 ( 0.000 -5.908 1.183) 6.025 4.361 ( 0.000 -4.227 -3.158) 5.277 4.368 ( 0.000 -1.475 0.692) 1.629 4.393 ( 0.000 2.281 -3.063) 3.819 4.629 ( 0.000 3.368 -1.655) 3.753 4.690 ( 0.000 5.112 1.715) 5.392 4.719 ( 0.000 -3.522 -1.599) 3.868 4.793 ( 0.000 -3.696 -0.539) 3.735 4.796 ( 0.000 1.120 -0.560) 1.252 4.817 ( 0.000 -2.201 -1.118) 2.469 5.015 ( 0.000 -2.581 1.725) 3.104 5.024 ( 0.000 -2.359 -0.778) 2.484 5.233 ( 0.000 -0.563 1.232) 1.354 5.404 ( 0.000 9.223 -0.607) 9.243 5.436 ( 0.000 0.323 1.421) 1.457 5.600 ( 0.000 2.435 -0.197) 2.443 5.836 ( 0.000 -9.273 -0.296) 9.278 5.933 ( 0.000 -0.490 -0.114) 0.503 6.163 ( 0.000 -0.056 1.351) 1.352 6.217 ( 0.000 -1.242 0.141) 1.250 6.226 ( 0.000 -6.809 0.598) 6.836 6.272 ( 0.000 -0.249 0.185) 0.310 6.329 ( 0.000 2.577 -0.125) 2.580 6.406 ( 0.000 -1.984 0.052) 1.984 6.772 ( 0.000 1.226 1.100) 1.647 6.868 ( 0.000 -2.005 -0.278) 2.024 6.992 ( 0.000 5.314 0.695) 5.359 7.037 ( 0.000 -0.704 -0.266) 0.752 7.062 ( 0.000 2.288 0.204) 2.297 7.113 ( 0.000 -0.260 -1.263) 1.290 7.158 ( 0.000 -3.637 0.041) 3.637 7.194 ( 0.000 -1.967 0.353) 1.999 7.372 ( 0.000 -0.423 0.274) 0.504 7.379 ( 0.000 -0.057 0.790) 0.792 7.405 ( 0.000 -0.327 0.173) 0.369 7.591 ( 0.000 -0.356 0.545) 0.651 7.691 ( 0.000 1.050 -0.036) 1.050 7.793 ( 0.000 -0.474 -0.093) 0.483 7.806 ( 0.000 -0.617 0.670) 0.911 8.075 ( 0.000 0.810 1.112) 1.376 8.088 ( 0.000 1.139 0.847) 1.419 8.137 ( 0.000 2.271 0.391) 2.305 8.191 ( 0.000 1.797 -0.481) 1.860 8.219 ( 0.000 0.361 -0.954) 1.021 8.251 ( 0.000 -2.061 0.213) 2.072 8.258 ( 0.000 1.788 -0.085) 1.790 8.551 ( 0.000 2.389 -1.442) 2.790 8.619 ( 0.000 -1.748 -1.476) 2.288 8.642 ( 0.000 -2.413 -1.353) 2.767 8.678 ( 0.000 1.059 -0.432) 1.144 9.159 ( 0.000 1.060 -2.078) 2.333 9.192 ( 0.000 4.278 -0.057) 4.279 9.250 ( 0.000 -0.721 -2.796) 2.888 9.409 ( 0.000 4.114 -0.012) 4.114 9.533 ( 0.000 -0.730 -0.049) 0.732 9.598 ( 0.000 -0.660 0.303) 0.726 9.617 ( 0.000 -0.946 -2.920) 3.069 9.736 ( 0.000 -1.384 -2.261) 2.651 9.740 ( 0.000 -5.156 -0.795) 5.217 9.831 ( 0.000 -4.606 -0.438) 4.626 9.993 ( 0.000 1.501 -3.007) 3.361 10.328 ( 0.000 2.230 -3.698) 4.318 10.574 ( 0.000 2.719 3.353) 4.317 10.797 ( 0.000 2.748 2.216) 3.530 10.927 ( 0.000 -2.137 3.209) 3.856 10.972 ( 0.000 -1.041 0.773) 1.296 11.212 ( 0.000 -3.093 4.028) 5.079 11.393 ( 0.000 -0.732 1.836) 1.977 ======================= Grid point 52 (24/32) ======================= q-point: ( 0.33 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 1.128 -0.889 0.521) 1.527 0.936 ( -0.869 -0.123 0.395) 0.962 1.205 ( 6.687 8.883 4.710) 12.075 1.405 ( -10.068 9.635 0.902) 13.965 1.476 ( 0.960 4.363 0.242) 4.474 1.511 ( -3.042 4.431 1.273) 5.523 1.538 ( 0.157 -0.470 1.286) 1.378 1.558 ( -1.216 -0.977 -0.256) 1.580 1.667 ( 10.692 -8.305 -0.741) 13.558 1.792 ( 10.318 9.797 2.142) 14.389 1.812 ( 3.987 2.683 0.861) 4.882 1.940 ( -4.721 -3.351 -0.116) 5.791 2.172 ( -7.192 -2.688 1.228) 7.775 2.314 ( -17.546 -4.582 1.344) 18.184 2.475 ( 21.894 -1.554 0.437) 21.954 2.650 ( 4.509 11.019 0.229) 11.908 2.778 ( -6.723 3.312 1.104) 7.575 2.957 ( -16.369 1.952 -1.255) 16.532 3.049 ( 6.830 0.141 -0.460) 6.847 3.178 ( -3.881 0.881 -0.449) 4.005 3.478 ( 6.923 0.304 -2.053) 7.228 3.526 ( 9.089 -0.410 -0.730) 9.128 3.575 ( -2.414 -0.819 -2.106) 3.307 3.703 ( -1.254 9.160 0.426) 9.255 3.842 ( -2.607 1.846 0.747) 3.281 3.915 ( -10.452 -7.086 -0.627) 12.643 4.132 ( 5.054 3.591 -0.030) 6.200 4.152 ( 4.736 -4.533 1.109) 6.649 4.190 ( 5.193 0.570 -1.023) 5.323 4.287 ( -3.325 -4.041 -0.291) 5.241 4.315 ( -2.208 -4.658 -0.716) 5.204 4.428 ( -7.361 -6.465 -1.069) 9.855 4.510 ( 5.697 1.445 -1.733) 6.127 4.616 ( -4.029 3.693 -1.983) 5.814 4.757 ( 1.053 2.568 -0.527) 2.825 4.778 ( -0.956 2.387 -0.740) 2.676 4.855 ( 4.146 -2.076 -1.747) 4.955 4.947 ( -3.258 -1.860 -0.536) 3.790 5.034 ( 10.035 0.056 1.240) 10.112 5.098 ( 5.760 -2.872 1.175) 6.542 5.193 ( -4.415 -0.606 1.397) 4.670 5.253 ( -8.546 2.454 0.788) 8.926 5.531 ( 3.829 4.395 0.183) 5.832 5.586 ( -1.521 3.140 -0.091) 3.490 5.845 ( 1.236 -7.597 -0.036) 7.697 5.897 ( -3.116 -3.023 0.039) 4.342 6.145 ( -0.888 -0.414 0.619) 1.159 6.154 ( -2.197 -2.128 0.182) 3.064 6.254 ( 2.816 -0.967 0.103) 2.979 6.315 ( -2.071 2.146 -0.002) 2.982 6.341 ( 2.695 -2.722 0.618) 3.880 6.377 ( -1.498 -3.413 0.477) 3.758 6.831 ( 4.363 1.458 0.890) 4.685 6.883 ( 0.658 -1.515 -0.010) 1.651 6.959 ( -2.029 4.007 0.496) 4.518 6.986 ( -3.476 0.316 -0.146) 3.493 7.084 ( 0.804 -0.748 0.037) 1.099 7.098 ( -0.410 -1.172 -0.039) 1.242 7.140 ( -0.063 -0.694 0.022) 0.697 7.180 ( -2.141 0.253 0.006) 2.156 7.339 ( 0.679 -1.316 0.529) 1.573 7.366 ( -1.044 -1.341 -0.034) 1.700 7.558 ( 8.885 0.105 -0.171) 8.887 7.633 ( 2.511 0.961 0.183) 2.694 7.681 ( -0.896 0.530 -0.030) 1.042 7.733 ( -5.730 -1.422 -0.395) 5.917 7.857 ( 5.283 0.463 1.014) 5.399 7.995 ( -6.780 1.861 0.889) 7.087 8.100 ( 1.724 -0.055 1.075) 2.033 8.132 ( -0.926 0.968 0.610) 1.472 8.198 ( 0.528 1.223 -0.577) 1.451 8.212 ( -0.652 0.582 -0.753) 1.153 8.257 ( 0.317 -0.296 0.083) 0.441 8.259 ( 0.085 1.166 -0.044) 1.170 8.567 ( 1.431 1.510 -1.431) 2.526 8.601 ( -1.551 -0.455 -1.447) 2.169 8.652 ( 0.827 -1.704 -1.136) 2.209 8.670 ( -0.743 -0.097 -0.692) 1.020 9.174 ( 1.384 0.891 -2.136) 2.696 9.208 ( -1.051 2.333 -1.903) 3.189 9.253 ( 3.094 1.692 -0.646) 3.585 9.349 ( -4.782 3.915 -0.148) 6.182 9.556 ( 1.697 -0.658 -0.182) 1.829 9.587 ( -1.084 -0.660 0.058) 1.270 9.642 ( 2.086 -1.594 -2.718) 3.779 9.691 ( -2.427 -2.387 -2.243) 4.077 9.777 ( 1.802 -3.997 -0.851) 4.466 9.813 ( -1.498 -4.320 -0.528) 4.603 10.067 ( 6.357 1.781 -2.702) 7.133 10.222 ( -7.700 2.152 -2.697) 8.438 10.656 ( 5.549 2.777 2.381) 6.646 10.757 ( -3.653 2.845 2.197) 5.125 10.933 ( 0.658 -2.227 2.872) 3.694 10.954 ( -1.277 -1.872 1.801) 2.894 11.265 ( 4.268 -2.001 3.090) 5.636 11.354 ( -3.551 -0.999 2.138) 4.264 ======================= Grid point 63 (25/32) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 0.000 0.000 2.778) 2.778 0.699 ( 0.000 0.000 3.573) 3.573 1.002 ( 0.000 0.000 1.073) 1.073 1.107 ( 0.000 0.000 6.229) 6.229 1.252 ( 0.000 0.000 0.021) 0.021 1.261 ( 0.000 0.000 -1.068) 1.068 1.352 ( 0.000 0.000 -0.265) 0.265 1.361 ( 0.000 0.000 2.881) 2.881 1.442 ( 0.000 0.000 0.737) 0.737 1.543 ( 0.000 0.000 -1.028) 1.028 1.597 ( 0.000 0.000 -0.538) 0.538 1.669 ( 0.000 0.000 0.081) 0.081 2.161 ( 0.000 0.000 0.065) 0.065 2.259 ( 0.000 0.000 0.341) 0.341 2.402 ( 0.000 0.000 -0.020) 0.020 2.797 ( 0.000 0.000 -1.782) 1.782 2.816 ( 0.000 0.000 -0.704) 0.704 2.856 ( 0.000 0.000 1.005) 1.005 2.906 ( 0.000 0.000 0.066) 0.066 3.204 ( 0.000 0.000 0.627) 0.627 3.336 ( 0.000 0.000 0.238) 0.238 3.395 ( 0.000 0.000 -0.731) 0.731 3.510 ( 0.000 0.000 -0.447) 0.447 3.745 ( 0.000 0.000 -0.065) 0.065 3.776 ( 0.000 0.000 -2.712) 2.712 3.960 ( 0.000 0.000 0.020) 0.020 4.069 ( 0.000 0.000 -0.276) 0.276 4.102 ( 0.000 0.000 -0.423) 0.423 4.157 ( 0.000 0.000 0.454) 0.454 4.189 ( 0.000 0.000 -1.060) 1.060 4.535 ( 0.000 0.000 0.492) 0.492 4.560 ( 0.000 0.000 -0.436) 0.436 4.643 ( 0.000 0.000 1.899) 1.899 4.718 ( 0.000 0.000 -0.090) 0.090 4.742 ( 0.000 0.000 0.247) 0.247 4.852 ( 0.000 0.000 0.053) 0.053 4.936 ( 0.000 0.000 -0.404) 0.404 4.949 ( 0.000 0.000 -0.363) 0.363 4.964 ( 0.000 0.000 -1.828) 1.828 5.152 ( 0.000 0.000 0.482) 0.482 5.191 ( 0.000 0.000 -0.383) 0.383 5.436 ( 0.000 0.000 0.824) 0.824 5.443 ( 0.000 0.000 -0.155) 0.155 5.543 ( 0.000 0.000 0.655) 0.655 5.925 ( 0.000 0.000 0.160) 0.160 6.071 ( 0.000 0.000 -0.235) 0.235 6.146 ( 0.000 0.000 -0.199) 0.199 6.256 ( 0.000 0.000 -0.099) 0.099 6.352 ( 0.000 0.000 0.153) 0.153 6.354 ( 0.000 0.000 0.056) 0.056 6.537 ( 0.000 0.000 -0.078) 0.078 6.744 ( 0.000 0.000 0.033) 0.033 6.797 ( 0.000 0.000 0.463) 0.463 6.836 ( 0.000 0.000 -0.083) 0.083 6.838 ( 0.000 0.000 0.002) 0.002 6.855 ( 0.000 0.000 0.956) 0.956 7.045 ( 0.000 0.000 -0.271) 0.271 7.196 ( 0.000 0.000 -0.167) 0.167 7.277 ( 0.000 0.000 0.454) 0.454 7.357 ( 0.000 0.000 0.530) 0.530 7.371 ( 0.000 0.000 -0.468) 0.468 7.397 ( 0.000 0.000 0.599) 0.599 7.455 ( 0.000 0.000 0.283) 0.283 7.471 ( 0.000 0.000 0.170) 0.170 7.554 ( 0.000 0.000 -1.047) 1.047 7.846 ( 0.000 0.000 0.327) 0.327 7.889 ( 0.000 0.000 0.271) 0.271 7.916 ( 0.000 0.000 0.369) 0.369 7.916 ( 0.000 0.000 -1.613) 1.613 8.057 ( 0.000 0.000 0.347) 0.347 8.110 ( 0.000 0.000 -0.165) 0.165 8.158 ( 0.000 0.000 -0.331) 0.331 8.246 ( 0.000 0.000 0.245) 0.245 8.336 ( 0.000 0.000 0.134) 0.134 8.453 ( 0.000 0.000 -0.242) 0.242 8.529 ( 0.000 0.000 -0.509) 0.509 8.580 ( 0.000 0.000 -0.201) 0.201 8.785 ( 0.000 0.000 -1.099) 1.099 8.983 ( 0.000 0.000 0.209) 0.209 9.081 ( 0.000 0.000 -0.058) 0.058 9.095 ( 0.000 0.000 0.007) 0.007 9.317 ( 0.000 0.000 -0.216) 0.216 9.591 ( 0.000 0.000 0.125) 0.125 9.679 ( 0.000 0.000 0.199) 0.199 9.709 ( 0.000 0.000 -1.047) 1.047 9.716 ( 0.000 0.000 -1.573) 1.573 9.878 ( 0.000 0.000 -0.605) 0.605 10.014 ( 0.000 0.000 -0.858) 0.858 10.085 ( 0.000 0.000 -0.499) 0.499 10.120 ( 0.000 0.000 -0.551) 0.551 10.409 ( 0.000 0.000 1.175) 1.175 10.597 ( 0.000 0.000 1.123) 1.123 11.035 ( 0.000 0.000 0.277) 0.277 11.173 ( 0.000 0.000 1.484) 1.484 11.499 ( 0.000 0.000 0.824) 0.824 11.539 ( 0.000 0.000 0.545) 0.545 ======================= Grid point 64 (26/32) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 18.523 0.000 1.896) 18.620 0.873 ( 8.465 0.000 2.948) 8.964 1.016 ( -6.574 0.000 4.965) 8.238 1.067 ( 5.565 0.000 0.718) 5.611 1.107 ( -15.477 0.000 1.045) 15.513 1.196 ( -4.398 0.000 -0.936) 4.497 1.351 ( -0.021 0.000 -0.279) 0.279 1.364 ( -2.173 0.000 -0.085) 2.175 1.431 ( 13.348 0.000 4.292) 14.021 1.573 ( 1.769 0.000 -0.078) 1.771 1.625 ( 0.853 0.000 -1.297) 1.553 1.949 ( -11.712 0.000 2.358) 11.947 2.011 ( 9.977 0.000 -2.287) 10.235 2.322 ( 9.985 0.000 -0.293) 9.989 2.406 ( 15.347 0.000 0.637) 15.360 2.559 ( -25.540 0.000 -0.046) 25.540 2.564 ( -13.097 0.000 -0.069) 13.097 2.778 ( -17.495 0.000 0.019) 17.495 3.144 ( 17.930 0.000 -0.881) 17.952 3.159 ( 7.989 0.000 0.859) 8.035 3.318 ( -5.950 0.000 0.993) 6.032 3.425 ( -8.605 0.000 -0.496) 8.620 3.616 ( 12.308 0.000 -1.778) 12.436 3.765 ( -2.355 0.000 -2.470) 3.413 3.920 ( 9.251 0.000 -0.143) 9.252 3.966 ( 0.690 0.000 -0.045) 0.692 4.068 ( -0.048 0.000 -0.690) 0.692 4.082 ( -1.395 0.000 -0.556) 1.502 4.137 ( 2.883 0.000 0.090) 2.885 4.264 ( 7.784 0.000 -0.320) 7.791 4.372 ( -14.054 0.000 -0.359) 14.058 4.504 ( -14.139 0.000 0.085) 14.140 4.612 ( 3.805 0.000 1.323) 4.028 4.654 ( -0.689 0.000 1.246) 1.424 4.754 ( 3.919 0.000 -0.273) 3.929 4.815 ( -1.752 0.000 -1.192) 2.119 4.974 ( 2.224 0.000 -0.915) 2.405 5.036 ( 1.713 0.000 -0.079) 1.714 5.134 ( -2.110 0.000 0.181) 2.118 5.138 ( 11.241 0.000 -0.167) 11.243 5.155 ( -0.988 0.000 -0.116) 0.994 5.333 ( -7.188 0.000 0.037) 7.188 5.493 ( 2.092 0.000 0.578) 2.171 5.529 ( -1.266 0.000 0.658) 1.427 5.949 ( 2.318 0.000 0.062) 2.319 6.019 ( -3.929 0.000 -0.107) 3.930 6.201 ( 4.589 0.000 -0.178) 4.592 6.280 ( 2.126 0.000 -0.063) 2.127 6.302 ( -4.328 0.000 0.063) 4.329 6.329 ( -2.129 0.000 0.013) 2.129 6.593 ( 4.585 0.000 -0.110) 4.586 6.700 ( -5.469 0.000 0.027) 5.469 6.765 ( 1.853 0.000 0.015) 1.853 6.811 ( -2.218 0.000 -0.000) 2.218 6.864 ( 0.797 0.000 0.835) 1.154 6.874 ( 0.426 0.000 0.460) 0.627 7.080 ( 3.011 0.000 -0.226) 3.020 7.153 ( -3.486 0.000 -0.157) 3.490 7.327 ( 4.135 0.000 0.447) 4.159 7.369 ( 0.746 0.000 0.210) 0.775 7.376 ( 0.141 0.000 -0.172) 0.223 7.415 ( -3.316 0.000 0.521) 3.357 7.437 ( 3.299 0.000 -0.039) 3.299 7.513 ( -3.032 0.000 -0.257) 3.043 7.626 ( 11.477 0.000 -1.830) 11.622 7.842 ( -7.436 0.000 -2.003) 7.701 7.849 ( 0.398 0.000 0.327) 0.516 7.865 ( -1.119 0.000 0.323) 1.165 7.960 ( 2.959 0.000 0.301) 2.975 8.023 ( -2.807 0.000 0.305) 2.824 8.117 ( 0.675 0.000 -0.136) 0.688 8.137 ( -1.269 0.000 -0.149) 1.278 8.274 ( 2.034 0.000 0.134) 2.039 8.316 ( -1.743 0.000 0.124) 1.747 8.489 ( 2.959 0.000 -0.190) 2.965 8.552 ( -2.540 0.000 -0.174) 2.546 8.571 ( 3.974 0.000 -0.570) 4.014 8.688 ( -6.717 0.000 -0.878) 6.774 9.009 ( 2.231 0.000 0.127) 2.234 9.063 ( -2.592 0.000 0.023) 2.592 9.165 ( 5.802 0.000 -0.125) 5.803 9.272 ( -4.035 0.000 -0.167) 4.038 9.616 ( 2.039 0.000 0.099) 2.042 9.659 ( -1.763 0.000 0.131) 1.768 9.752 ( 3.242 0.000 -1.322) 3.501 9.778 ( 6.057 0.000 -0.944) 6.130 9.832 ( -3.773 0.000 -0.829) 3.863 9.925 ( -7.047 0.000 -0.821) 7.094 10.096 ( 0.850 0.000 -0.483) 0.977 10.113 ( -0.663 0.000 -0.516) 0.840 10.473 ( 4.750 0.000 1.094) 4.874 10.562 ( -3.269 0.000 1.101) 3.450 11.076 ( 3.369 0.000 0.524) 3.410 11.145 ( -2.655 0.000 1.121) 2.882 11.499 ( 0.279 0.000 1.040) 1.077 11.518 ( -1.437 0.000 0.997) 1.748 ======================= Grid point 66 (27/32) ======================= q-point: ( 0.00 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 0.000 15.783 2.923) 16.052 0.931 ( 0.000 16.963 5.343) 17.785 0.981 ( 0.000 3.844 0.205) 3.850 1.079 ( 0.000 2.687 1.135) 2.917 1.218 ( 0.000 -2.241 -0.072) 2.242 1.341 ( 0.000 6.185 0.557) 6.210 1.401 ( 0.000 4.035 2.903) 4.971 1.427 ( 0.000 8.696 0.003) 8.696 1.530 ( 0.000 1.686 -0.749) 1.845 1.617 ( 0.000 2.443 -0.570) 2.509 1.648 ( 0.000 4.438 1.840) 4.804 1.693 ( 0.000 13.183 -1.462) 13.264 2.006 ( 0.000 -11.581 0.489) 11.592 2.119 ( 0.000 -8.964 -0.279) 8.968 2.562 ( 0.000 8.494 0.226) 8.497 2.803 ( 0.000 0.280 -1.383) 1.411 2.844 ( 0.000 -3.745 0.434) 3.770 2.846 ( 0.000 2.647 -0.589) 2.711 3.005 ( 0.000 7.811 0.050) 7.811 3.169 ( 0.000 -2.001 0.486) 2.059 3.337 ( 0.000 0.027 -0.368) 0.369 3.421 ( 0.000 2.852 -0.244) 2.863 3.443 ( 0.000 -3.943 0.160) 3.947 3.644 ( 0.000 -4.263 -1.347) 4.470 3.926 ( 0.000 8.362 -1.494) 8.494 3.956 ( 0.000 -0.063 0.033) 0.071 3.997 ( 0.000 -5.781 -0.020) 5.781 4.137 ( 0.000 4.522 -0.369) 4.537 4.238 ( 0.000 3.773 -0.451) 3.799 4.242 ( 0.000 3.996 -0.281) 4.006 4.466 ( 0.000 -5.865 0.331) 5.875 4.551 ( 0.000 -0.812 -0.748) 1.104 4.622 ( 0.000 -8.136 0.109) 8.137 4.641 ( 0.000 -0.204 1.885) 1.896 4.737 ( 0.000 0.215 -0.049) 0.220 4.837 ( 0.000 -0.925 0.100) 0.931 4.909 ( 0.000 -3.714 -0.341) 3.729 4.921 ( 0.000 -3.733 -1.835) 4.160 5.011 ( 0.000 6.391 -0.366) 6.402 5.158 ( 0.000 -2.616 -0.015) 2.616 5.202 ( 0.000 3.215 0.136) 3.218 5.354 ( 0.000 -7.271 0.850) 7.320 5.466 ( 0.000 2.084 0.013) 2.084 5.512 ( 0.000 -2.448 0.481) 2.495 5.932 ( 0.000 0.457 0.132) 0.476 6.111 ( 0.000 3.153 0.005) 3.153 6.132 ( 0.000 -1.842 -0.258) 1.860 6.258 ( 0.000 0.161 -0.088) 0.183 6.307 ( 0.000 -1.803 -0.023) 1.803 6.361 ( 0.000 -2.482 0.154) 2.487 6.503 ( 0.000 -2.710 0.064) 2.711 6.686 ( 0.000 -9.584 0.334) 9.590 6.737 ( 0.000 1.216 0.039) 1.216 6.754 ( 0.000 0.113 0.340) 0.359 6.878 ( 0.000 3.352 0.562) 3.398 7.021 ( 0.000 -2.575 -0.402) 2.606 7.050 ( 0.000 9.567 -0.005) 9.567 7.162 ( 0.000 -3.105 -0.206) 3.112 7.178 ( 0.000 -4.605 0.136) 4.607 7.385 ( 0.000 1.023 0.413) 1.103 7.393 ( 0.000 0.116 0.449) 0.464 7.400 ( 0.000 -4.993 0.153) 4.995 7.460 ( 0.000 -1.082 0.194) 1.099 7.517 ( 0.000 8.088 -0.317) 8.094 7.568 ( 0.000 1.376 -0.581) 1.494 7.834 ( 0.000 -0.965 0.254) 0.998 7.880 ( 0.000 -2.776 -1.074) 2.977 7.914 ( 0.000 2.856 0.140) 2.860 7.950 ( 0.000 3.375 0.298) 3.388 8.066 ( 0.000 0.972 0.295) 1.015 8.139 ( 0.000 2.374 -0.144) 2.379 8.161 ( 0.000 0.345 -0.188) 0.393 8.235 ( 0.000 -0.925 0.234) 0.954 8.325 ( 0.000 -1.047 0.122) 1.054 8.510 ( 0.000 -1.241 -0.520) 1.346 8.516 ( 0.000 4.969 -0.449) 4.989 8.606 ( 0.000 1.762 -0.672) 1.886 8.736 ( 0.000 -3.871 -0.957) 3.988 9.007 ( 0.000 2.340 0.201) 2.349 9.088 ( 0.000 0.678 -0.199) 0.706 9.159 ( 0.000 5.364 -0.051) 5.364 9.297 ( 0.000 -1.786 -0.258) 1.804 9.579 ( 0.000 -1.046 0.201) 1.065 9.641 ( 0.000 -2.908 -1.508) 3.276 9.664 ( 0.000 -1.378 0.240) 1.399 9.802 ( 0.000 4.494 -1.202) 4.652 9.832 ( 0.000 -3.642 -0.790) 3.727 10.028 ( 0.000 -5.214 -0.444) 5.233 10.069 ( 0.000 -0.923 -0.207) 0.946 10.080 ( 0.000 1.581 -1.231) 2.004 10.447 ( 0.000 3.458 1.171) 3.651 10.642 ( 0.000 3.937 0.994) 4.060 11.024 ( 0.000 -1.037 0.308) 1.082 11.143 ( 0.000 -2.761 1.446) 3.116 11.483 ( 0.000 -1.394 0.808) 1.611 11.489 ( 0.000 -4.484 0.949) 4.583 ======================= Grid point 67 (28/32) ======================= q-point: ( 0.33 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 4.723 11.357 1.827) 12.435 0.964 ( -1.634 -0.633 4.898) 5.202 1.049 ( 2.247 -0.597 1.665) 2.860 1.112 ( 2.519 12.538 0.215) 12.790 1.154 ( -3.701 -0.194 0.493) 3.739 1.267 ( -7.867 9.353 1.492) 12.312 1.385 ( 0.974 3.581 0.264) 3.721 1.443 ( -6.409 7.005 0.505) 9.508 1.552 ( 12.035 11.311 2.658) 16.728 1.597 ( 1.511 3.246 -1.092) 3.743 1.620 ( 2.201 0.000 -1.390) 2.603 1.963 ( -10.220 1.997 1.370) 10.503 2.017 ( 16.637 0.993 -1.387) 16.724 2.231 ( 7.412 -4.985 -0.092) 8.933 2.433 ( 7.909 1.899 0.560) 8.153 2.586 ( -10.117 1.144 0.204) 10.183 2.697 ( -19.461 9.283 -0.090) 21.562 2.799 ( -19.038 1.053 0.127) 19.067 3.122 ( 9.769 -3.220 0.457) 10.296 3.136 ( 13.100 -0.786 -0.945) 13.157 3.348 ( -4.330 3.117 0.964) 5.422 3.400 ( -4.406 -0.151 0.024) 4.409 3.586 ( 10.093 -2.862 -1.684) 10.625 3.695 ( 0.064 -4.798 -1.904) 5.162 3.952 ( 2.500 -5.486 -0.246) 6.033 3.980 ( 1.635 0.774 -0.207) 1.820 4.014 ( 2.160 5.287 -0.687) 5.752 4.072 ( -4.484 0.405 -0.559) 4.537 4.254 ( 2.949 5.241 0.025) 6.014 4.307 ( 5.970 3.765 -0.456) 7.073 4.409 ( -10.390 2.825 -0.258) 10.771 4.482 ( -9.467 -2.085 -0.014) 9.694 4.582 ( 6.381 -3.273 0.925) 7.230 4.650 ( -0.308 -0.049 0.943) 0.993 4.720 ( -0.213 -2.843 0.023) 2.851 4.757 ( -2.836 -5.164 -1.410) 6.057 4.939 ( 2.732 -2.789 -0.829) 3.991 5.011 ( 0.356 -1.942 -0.053) 1.975 5.104 ( 4.393 0.147 0.070) 4.396 5.120 ( -0.323 -1.442 -0.187) 1.490 5.224 ( 2.591 3.083 0.122) 4.029 5.315 ( -4.116 -2.814 0.336) 4.998 5.473 ( 0.951 -0.430 0.356) 1.103 5.499 ( -1.148 -2.236 0.538) 2.571 5.957 ( 2.562 0.482 0.107) 2.609 6.039 ( -4.818 1.161 0.061) 4.956 6.184 ( 3.840 -1.536 -0.210) 4.141 6.265 ( -3.067 -2.180 0.131) 3.765 6.281 ( 1.621 -0.300 -0.269) 1.670 6.332 ( -2.521 -1.443 0.035) 2.905 6.558 ( 4.030 -2.661 0.063) 4.830 6.636 ( -3.297 -4.197 0.127) 5.339 6.763 ( 0.659 -0.879 0.371) 1.159 6.765 ( 0.836 -2.205 0.273) 2.374 6.912 ( 3.122 5.048 0.382) 5.948 6.995 ( -4.249 8.027 0.118) 9.083 7.048 ( 2.660 -2.858 -0.250) 3.913 7.119 ( -3.531 -3.124 -0.171) 4.717 7.221 ( 3.716 -5.113 0.127) 6.322 7.310 ( -4.407 -4.376 0.082) 6.211 7.418 ( 2.217 -0.884 0.262) 2.401 7.440 ( 0.751 -0.491 0.233) 0.927 7.498 ( 1.683 4.901 -0.052) 5.183 7.538 ( -2.051 3.141 -0.083) 3.752 7.626 ( 9.261 0.469 -1.234) 9.354 7.809 ( -6.718 -2.452 -1.329) 7.274 7.845 ( 1.031 -0.083 0.320) 1.083 7.877 ( -1.983 1.678 0.278) 2.613 7.996 ( 2.727 3.230 0.167) 4.231 8.045 ( -1.837 1.898 0.219) 2.651 8.143 ( 0.360 2.083 -0.097) 2.116 8.152 ( -0.513 1.101 -0.065) 1.217 8.262 ( 2.020 -0.985 0.131) 2.252 8.304 ( -1.756 -1.058 0.117) 2.054 8.530 ( 1.182 3.151 -0.385) 3.387 8.536 ( 1.503 -0.753 -0.446) 1.740 8.601 ( 0.496 2.039 -0.793) 2.243 8.669 ( -4.870 -1.519 -0.939) 5.187 9.033 ( 2.317 2.421 0.102) 3.353 9.086 ( -1.918 1.863 -0.060) 2.674 9.181 ( 3.237 1.735 -0.123) 3.675 9.258 ( -3.355 -1.166 -0.185) 3.556 9.604 ( 1.951 -1.129 0.138) 2.259 9.644 ( -1.614 -1.334 0.130) 2.098 9.693 ( 4.172 -3.019 -1.292) 5.309 9.785 ( -4.001 -3.427 -0.968) 5.356 9.857 ( 5.063 4.693 -1.044) 6.982 9.988 ( -6.518 4.483 -0.858) 7.957 10.044 ( 0.931 -4.590 -0.411) 4.702 10.064 ( -0.866 -4.468 -0.484) 4.577 10.513 ( 4.867 3.614 1.033) 6.149 10.605 ( -3.383 3.809 0.993) 5.190 11.060 ( 2.997 -1.425 0.560) 3.365 11.120 ( -2.222 -2.326 1.132) 3.410 11.476 ( -0.393 -2.039 1.023) 2.315 11.479 ( -0.606 -3.569 1.153) 3.799 ======================= Grid point 69 (29/32) ======================= q-point: ( 0.00 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 0.000 -0.853 1.206) 1.477 1.028 ( 0.000 -3.335 3.062) 4.528 1.097 ( 0.000 0.955 0.055) 0.957 1.256 ( 0.000 18.083 2.208) 18.218 1.380 ( 0.000 6.827 0.486) 6.844 1.463 ( 0.000 5.176 -0.131) 5.178 1.508 ( 0.000 4.154 2.659) 4.932 1.567 ( 0.000 2.889 -2.349) 3.723 1.678 ( 0.000 4.186 1.905) 4.599 1.685 ( 0.000 4.147 -0.694) 4.205 1.775 ( 0.000 -10.499 -0.112) 10.500 1.852 ( 0.000 22.834 1.499) 22.883 1.918 ( 0.000 -5.570 -0.853) 5.635 2.146 ( 0.000 23.891 -0.136) 23.892 2.625 ( 0.000 -15.106 0.890) 15.132 2.686 ( 0.000 3.029 0.320) 3.046 2.822 ( 0.000 0.519 -2.187) 2.248 2.908 ( 0.000 2.909 -0.382) 2.934 3.076 ( 0.000 -8.431 0.578) 8.451 3.151 ( 0.000 5.373 0.035) 5.373 3.337 ( 0.000 0.086 -1.038) 1.041 3.488 ( 0.000 8.720 0.927) 8.769 3.526 ( 0.000 6.814 0.213) 6.817 3.580 ( 0.000 -1.676 -1.630) 2.338 3.898 ( 0.000 -3.030 0.345) 3.049 3.975 ( 0.000 2.196 -0.078) 2.197 4.057 ( 0.000 1.832 -1.000) 2.087 4.172 ( 0.000 -2.292 -0.208) 2.301 4.247 ( 0.000 -3.282 0.969) 3.422 4.330 ( 0.000 2.768 -1.478) 3.138 4.343 ( 0.000 -3.904 -0.195) 3.908 4.457 ( 0.000 -6.137 0.291) 6.144 4.539 ( 0.000 0.403 -1.348) 1.407 4.650 ( 0.000 1.715 1.420) 2.227 4.755 ( 0.000 1.469 -0.110) 1.473 4.808 ( 0.000 -5.635 -0.318) 5.644 4.827 ( 0.000 -3.173 -0.930) 3.307 4.836 ( 0.000 -0.759 -0.607) 0.972 5.085 ( 0.000 -4.029 -0.247) 4.036 5.176 ( 0.000 -7.754 0.878) 7.803 5.182 ( 0.000 8.736 -0.280) 8.740 5.252 ( 0.000 1.035 0.324) 1.085 5.464 ( 0.000 -1.171 0.760) 1.396 5.528 ( 0.000 3.424 -0.217) 3.431 5.936 ( 0.000 -0.128 0.100) 0.162 6.035 ( 0.000 -7.987 -0.347) 7.995 6.168 ( 0.000 1.853 0.411) 1.898 6.266 ( 0.000 -1.902 0.213) 1.913 6.276 ( 0.000 0.821 -0.336) 0.887 6.293 ( 0.000 -1.932 0.137) 1.937 6.449 ( 0.000 -12.255 0.180) 12.256 6.451 ( 0.000 -2.097 0.172) 2.104 6.761 ( 0.000 1.156 0.585) 1.295 6.850 ( 0.000 7.821 0.199) 7.824 6.938 ( 0.000 -4.580 -0.150) 4.582 6.983 ( 0.000 5.329 0.104) 5.330 7.084 ( 0.000 -3.801 -0.164) 3.805 7.112 ( 0.000 -1.858 -0.346) 1.890 7.192 ( 0.000 3.604 0.082) 3.605 7.272 ( 0.000 -6.583 -0.007) 6.583 7.387 ( 0.000 -0.689 0.015) 0.690 7.395 ( 0.000 0.129 0.513) 0.529 7.430 ( 0.000 -1.564 0.176) 1.574 7.597 ( 0.000 0.913 0.084) 0.916 7.641 ( 0.000 3.821 -0.161) 3.825 7.809 ( 0.000 -1.360 -0.176) 1.372 7.834 ( 0.000 -1.324 0.036) 1.324 8.006 ( 0.000 5.240 0.132) 5.242 8.048 ( 0.000 5.591 0.170) 5.593 8.094 ( 0.000 1.260 0.312) 1.298 8.169 ( 0.000 0.311 -0.087) 0.323 8.186 ( 0.000 1.741 -0.031) 1.741 8.224 ( 0.000 0.476 -0.025) 0.477 8.295 ( 0.000 -1.790 0.053) 1.791 8.497 ( 0.000 0.359 -0.549) 0.656 8.615 ( 0.000 3.994 -0.413) 4.015 8.631 ( 0.000 0.317 -1.008) 1.056 8.654 ( 0.000 -3.625 -0.807) 3.714 9.083 ( 0.000 4.854 0.198) 4.858 9.107 ( 0.000 1.176 -0.627) 1.332 9.252 ( 0.000 -2.441 -0.556) 2.503 9.287 ( 0.000 6.559 -0.041) 6.559 9.555 ( 0.000 -1.176 0.293) 1.212 9.593 ( 0.000 -1.738 -1.647) 2.394 9.631 ( 0.000 -1.573 0.307) 1.603 9.752 ( 0.000 -3.679 -1.047) 3.825 9.884 ( 0.000 -7.682 -0.332) 7.689 9.890 ( 0.000 3.270 -1.166) 3.472 9.953 ( 0.000 -6.760 -0.282) 6.766 10.190 ( 0.000 5.323 -1.262) 5.471 10.538 ( 0.000 4.847 1.212) 4.997 10.741 ( 0.000 5.100 0.835) 5.168 10.997 ( 0.000 -1.368 0.401) 1.425 11.067 ( 0.000 -4.264 1.322) 4.464 11.375 ( 0.000 -5.827 1.461) 6.007 11.449 ( 0.000 -1.678 0.785) 1.853 ======================= Grid point 70 (30/32) ======================= q-point: ( 0.33 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 2.314 -1.109 1.274) 2.865 1.002 ( -2.532 -2.784 1.610) 4.093 1.103 ( 1.452 5.662 1.211) 5.969 1.175 ( -5.248 11.744 0.360) 12.869 1.382 ( 0.844 7.823 1.572) 8.024 1.423 ( -2.758 5.956 0.911) 6.627 1.520 ( 2.272 8.114 2.688) 8.844 1.561 ( -1.205 4.329 0.749) 4.556 1.604 ( 1.589 0.793 -1.397) 2.260 1.680 ( -5.513 5.567 -0.727) 7.868 1.873 ( 4.101 9.713 -0.466) 10.554 1.914 ( 0.392 -8.301 -0.812) 8.349 2.102 ( 18.211 9.107 0.727) 20.374 2.331 ( 4.065 15.312 0.333) 15.846 2.432 ( -0.728 -2.592 0.573) 2.753 2.561 ( 1.165 -3.973 0.456) 4.165 2.784 ( -18.335 -2.031 0.416) 18.452 2.861 ( -17.012 5.775 -0.334) 17.969 3.053 ( 8.858 -2.045 -0.191) 9.093 3.139 ( 4.156 1.104 -0.612) 4.343 3.440 ( 1.074 4.323 1.211) 4.616 3.469 ( 1.201 4.396 -0.489) 4.583 3.535 ( 4.859 1.091 -0.726) 5.033 3.603 ( -0.769 -3.576 -1.885) 4.115 3.852 ( 1.075 -2.946 -0.013) 3.137 3.980 ( -5.456 -1.164 -0.561) 5.607 4.083 ( -0.550 0.896 -0.078) 1.055 4.125 ( -0.013 4.031 -0.735) 4.098 4.284 ( 3.666 -3.318 0.555) 4.976 4.360 ( -0.484 -1.087 -0.331) 1.235 4.448 ( 0.710 -1.748 0.423) 1.934 4.456 ( 5.886 -4.274 0.016) 7.274 4.482 ( -2.852 3.049 -1.132) 4.326 4.588 ( -3.724 -8.724 -0.745) 9.515 4.685 ( -1.153 2.884 0.325) 3.123 4.712 ( -2.887 1.479 -0.611) 3.300 4.879 ( 3.865 -2.784 -0.764) 4.824 4.974 ( -3.293 -1.515 -0.082) 3.626 5.077 ( 5.531 -2.110 0.193) 5.923 5.156 ( -1.809 4.241 0.096) 4.612 5.213 ( 2.237 -5.764 0.619) 6.213 5.252 ( -0.946 -0.357 0.327) 1.062 5.476 ( 1.189 0.946 0.453) 1.585 5.510 ( -1.649 3.263 -0.038) 3.657 5.951 ( 1.638 -1.426 0.127) 2.176 6.007 ( -2.960 -5.526 0.033) 6.269 6.157 ( 0.866 -0.378 -0.030) 0.945 6.212 ( -3.803 -2.935 -0.078) 4.804 6.281 ( 0.335 0.755 -0.131) 0.836 6.287 ( -0.186 -1.969 0.041) 1.978 6.478 ( 1.524 -4.898 0.323) 5.139 6.482 ( 1.374 -8.890 0.309) 9.001 6.785 ( 2.010 3.281 0.433) 3.872 6.828 ( -1.849 6.492 0.249) 6.755 6.963 ( 2.347 -4.503 -0.134) 5.080 7.011 ( 0.331 0.677 0.034) 0.755 7.055 ( 0.122 0.359 -0.023) 0.380 7.126 ( -1.242 0.394 0.090) 1.306 7.144 ( -0.945 1.071 -0.068) 1.430 7.209 ( -4.237 -4.901 -0.023) 6.479 7.387 ( 1.103 -1.982 0.228) 2.280 7.405 ( 0.126 -2.185 -0.039) 2.189 7.548 ( 6.520 0.750 -0.049) 6.563 7.603 ( 0.018 2.327 -0.004) 2.327 7.656 ( 2.214 1.722 -0.233) 2.814 7.761 ( -5.551 -2.047 -0.532) 5.940 7.855 ( 3.309 0.977 0.379) 3.471 7.942 ( -4.324 4.009 0.287) 5.904 8.078 ( 1.311 4.295 0.137) 4.493 8.094 ( -0.248 2.416 0.216) 2.439 8.171 ( 0.464 0.717 0.022) 0.854 8.183 ( -0.394 1.384 -0.025) 1.439 8.244 ( 1.540 -0.355 -0.011) 1.580 8.277 ( -1.451 -1.322 0.020) 1.963 8.527 ( 2.562 0.198 -0.483) 2.615 8.586 ( -2.617 1.037 -0.385) 2.841 8.634 ( 0.298 0.788 -1.023) 1.325 8.644 ( -0.660 -0.171 -0.945) 1.165 9.108 ( 1.944 4.527 -0.018) 4.927 9.122 ( 0.852 1.425 -0.496) 1.732 9.232 ( -1.178 -1.079 -0.378) 1.641 9.247 ( -2.670 4.595 -0.074) 5.315 9.577 ( 1.787 -1.259 0.203) 2.195 9.613 ( -1.292 -1.429 0.113) 1.930 9.636 ( 3.251 -2.390 -1.344) 4.253 9.711 ( -3.317 -3.432 -1.179) 4.916 9.903 ( 1.421 -7.584 -0.317) 7.722 9.925 ( 0.220 -4.114 -0.560) 4.158 9.968 ( 4.222 1.453 -0.788) 4.534 10.101 ( -6.841 5.034 -1.028) 8.556 10.606 ( 5.022 4.906 0.970) 7.088 10.701 ( -3.567 4.996 0.856) 6.198 11.021 ( 1.828 -2.248 0.663) 2.973 11.055 ( -1.198 -3.738 1.126) 4.084 11.389 ( 1.362 -4.508 1.331) 4.894 11.427 ( -1.878 -2.423 0.968) 3.215 ======================= Grid point 72 (31/32) ======================= q-point: ( 0.00 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 0.000 -0.399 0.538) 0.669 0.945 ( 0.000 -2.202 -0.212) 2.213 1.225 ( 0.000 9.242 1.926) 9.440 1.467 ( 0.000 1.655 0.839) 1.856 1.522 ( 0.000 -10.230 -0.928) 10.272 1.536 ( 0.000 5.397 0.960) 5.482 1.544 ( 0.000 0.764 0.402) 0.864 1.549 ( 0.000 1.112 0.421) 1.189 1.628 ( 0.000 4.030 0.790) 4.107 1.762 ( 0.000 2.018 -1.328) 2.415 1.776 ( 0.000 -2.988 1.163) 3.206 1.893 ( 0.000 14.215 1.072) 14.256 2.278 ( 0.000 -16.728 1.478) 16.793 2.295 ( 0.000 11.806 0.093) 11.807 2.572 ( 0.000 14.508 -0.313) 14.512 2.700 ( 0.000 -0.573 0.219) 0.614 2.811 ( 0.000 -2.104 -2.119) 2.987 2.896 ( 0.000 -6.359 0.578) 6.385 2.953 ( 0.000 1.159 -0.261) 1.188 3.226 ( 0.000 1.885 -0.069) 1.886 3.342 ( 0.000 0.290 -1.138) 1.174 3.557 ( 0.000 0.197 -0.854) 0.876 3.636 ( 0.000 2.509 0.386) 2.539 3.722 ( 0.000 10.172 0.236) 10.174 3.903 ( 0.000 3.192 0.488) 3.229 3.973 ( 0.000 -5.772 -0.142) 5.774 4.052 ( 0.000 -7.452 0.118) 7.453 4.054 ( 0.000 4.732 -0.031) 4.732 4.131 ( 0.000 -5.920 1.026) 6.008 4.299 ( 0.000 -4.476 -1.986) 4.897 4.347 ( 0.000 1.729 -1.142) 2.072 4.386 ( 0.000 -1.366 0.633) 1.505 4.598 ( 0.000 4.550 -1.005) 4.660 4.696 ( 0.000 -4.914 -0.541) 4.943 4.715 ( 0.000 3.996 0.770) 4.069 4.760 ( 0.000 -1.860 -1.399) 2.327 4.786 ( 0.000 0.984 -0.288) 1.025 4.821 ( 0.000 -2.454 0.460) 2.497 5.012 ( 0.000 -2.327 -0.300) 2.346 5.043 ( 0.000 -3.156 0.712) 3.235 5.251 ( 0.000 -0.432 0.421) 0.603 5.394 ( 0.000 9.142 -0.269) 9.146 5.460 ( 0.000 0.223 0.632) 0.670 5.597 ( 0.000 2.448 -0.109) 2.451 5.832 ( 0.000 -9.175 -0.088) 9.175 5.931 ( 0.000 -0.378 -0.087) 0.388 6.186 ( 0.000 0.145 0.647) 0.663 6.220 ( 0.000 -1.225 0.065) 1.227 6.235 ( 0.000 -6.633 0.244) 6.637 6.275 ( 0.000 -0.290 0.100) 0.307 6.326 ( 0.000 2.797 -0.085) 2.798 6.406 ( 0.000 -2.333 0.025) 2.333 6.793 ( 0.000 1.268 0.676) 1.437 6.860 ( 0.000 -2.140 -0.333) 2.166 7.005 ( 0.000 5.678 0.400) 5.692 7.032 ( 0.000 -0.868 -0.215) 0.895 7.069 ( 0.000 2.212 0.364) 2.242 7.091 ( 0.000 -0.248 -0.732) 0.773 7.159 ( 0.000 -3.527 0.027) 3.527 7.199 ( 0.000 -1.956 0.163) 1.962 7.372 ( 0.000 -0.513 -0.029) 0.514 7.397 ( 0.000 0.054 0.514) 0.516 7.408 ( 0.000 -0.409 0.099) 0.421 7.600 ( 0.000 -0.308 0.227) 0.382 7.690 ( 0.000 1.120 -0.045) 1.121 7.789 ( 0.000 -0.496 -0.173) 0.525 7.818 ( 0.000 -0.325 0.356) 0.481 8.094 ( 0.000 2.436 0.533) 2.493 8.103 ( 0.000 0.076 0.445) 0.451 8.150 ( 0.000 3.020 0.784) 3.121 8.177 ( 0.000 1.067 -0.736) 1.296 8.202 ( 0.000 -0.047 -0.498) 0.500 8.252 ( 0.000 -2.173 -0.012) 2.173 8.256 ( 0.000 1.676 -0.045) 1.676 8.525 ( 0.000 1.676 -0.762) 1.841 8.595 ( 0.000 -1.664 -0.625) 1.777 8.621 ( 0.000 -0.966 -0.538) 1.106 8.671 ( 0.000 1.309 -0.196) 1.323 9.126 ( 0.000 0.578 -0.880) 1.053 9.191 ( 0.000 4.204 -0.014) 4.204 9.208 ( 0.000 -1.399 -1.079) 1.767 9.408 ( 0.000 4.139 -0.006) 4.139 9.535 ( 0.000 -0.655 0.259) 0.704 9.568 ( 0.000 -0.639 -1.502) 1.632 9.606 ( 0.000 -0.680 0.339) 0.760 9.696 ( 0.000 -1.431 -1.181) 1.856 9.728 ( 0.000 -5.301 -0.316) 5.310 9.824 ( 0.000 -4.485 -0.176) 4.488 9.947 ( 0.000 1.517 -1.132) 1.893 10.273 ( 0.000 2.235 -1.351) 2.611 10.626 ( 0.000 2.866 1.292) 3.144 10.829 ( 0.000 2.713 0.769) 2.820 10.973 ( 0.000 -0.944 0.893) 1.299 10.989 ( 0.000 -2.361 0.764) 2.482 11.276 ( 0.000 -3.043 1.643) 3.458 11.423 ( 0.000 -0.737 0.782) 1.074 ======================= Grid point 73 (32/32) ======================= q-point: ( 0.33 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 0.792 -0.887 0.370) 1.246 0.939 ( -0.590 -1.738 -0.058) 1.837 1.276 ( 4.661 9.104 1.689) 10.366 1.416 ( -8.326 8.996 0.306) 12.262 1.481 ( 0.807 2.496 0.291) 2.639 1.515 ( -2.227 2.952 -0.336) 3.713 1.558 ( 0.529 -0.535 0.497) 0.902 1.569 ( -0.812 -1.542 0.547) 1.826 1.660 ( 11.323 -9.423 0.016) 14.731 1.829 ( 3.174 10.181 0.650) 10.684 1.833 ( 4.988 5.161 1.261) 7.288 1.935 ( -4.396 0.601 -0.261) 4.444 2.196 ( -4.644 -4.213 0.743) 6.314 2.334 ( -15.795 -4.766 0.466) 16.505 2.481 ( 20.788 -2.135 0.145) 20.897 2.654 ( 5.291 10.782 0.069) 12.010 2.796 ( -7.220 3.249 0.492) 7.933 2.934 ( -13.733 1.520 -0.725) 13.836 3.042 ( 6.953 0.215 -0.211) 6.959 3.171 ( -3.965 1.354 -0.188) 4.194 3.443 ( 6.614 -1.038 -0.971) 6.765 3.516 ( 7.821 0.511 -0.208) 7.841 3.541 ( -2.811 -1.362 -0.900) 3.251 3.709 ( -1.801 9.869 0.138) 10.033 3.853 ( -3.279 2.259 0.271) 3.991 3.905 ( -10.663 -6.374 -0.283) 12.426 4.131 ( 4.750 3.735 -0.008) 6.043 4.171 ( 4.945 -1.038 -0.060) 5.053 4.175 ( 4.894 -2.805 0.338) 5.651 4.283 ( -2.880 -4.408 -0.180) 5.269 4.295 ( 0.495 -5.554 -0.756) 5.627 4.414 ( -9.844 -5.947 -0.259) 11.504 4.486 ( 5.347 1.402 -0.511) 5.551 4.582 ( -3.651 3.532 -0.948) 5.168 4.749 ( 0.814 2.317 -0.185) 2.463 4.764 ( -0.463 2.602 -0.460) 2.682 4.827 ( 4.611 -2.270 -0.743) 5.193 4.937 ( -4.604 -1.908 -0.293) 4.992 5.055 ( 10.583 0.233 0.579) 10.601 5.118 ( 5.812 -2.976 0.537) 6.552 5.214 ( -4.215 -0.260 0.535) 4.257 5.265 ( -7.954 2.541 0.292) 8.355 5.535 ( 3.466 3.960 0.125) 5.264 5.585 ( -1.339 3.071 -0.046) 3.350 5.845 ( 1.472 -7.577 -0.001) 7.719 5.897 ( -2.940 -2.969 0.007) 4.178 6.155 ( -1.857 -1.042 0.248) 2.143 6.157 ( -1.979 -0.823 0.106) 2.146 6.256 ( 2.666 -1.003 0.051) 2.849 6.315 ( -2.098 2.326 -0.009) 3.133 6.351 ( 2.918 -2.885 0.263) 4.112 6.385 ( -1.053 -3.711 0.215) 3.864 6.848 ( 4.003 1.449 0.611) 4.301 6.879 ( 1.408 -1.922 -0.244) 2.395 6.970 ( -2.576 4.296 0.438) 5.028 6.981 ( -3.333 0.526 -0.282) 3.386 7.086 ( 0.496 -1.360 0.118) 1.453 7.097 ( 0.654 -0.565 -0.093) 0.869 7.140 ( -0.146 -0.589 0.006) 0.607 7.180 ( -2.183 0.104 0.020) 2.186 7.348 ( 0.035 -1.269 0.251) 1.294 7.365 ( -0.821 -1.291 -0.015) 1.530 7.557 ( 8.410 0.222 -0.018) 8.413 7.636 ( 2.134 0.994 0.072) 2.355 7.680 ( -0.867 0.606 -0.030) 1.058 7.726 ( -5.719 -1.155 -0.194) 5.838 7.873 ( 5.376 0.519 0.438) 5.419 8.010 ( -6.582 1.994 0.400) 6.889 8.121 ( 1.510 0.284 0.645) 1.667 8.147 ( -0.751 1.641 0.700) 1.936 8.183 ( 0.552 0.535 -0.656) 1.011 8.197 ( -0.550 0.150 -0.483) 0.747 8.258 ( 0.212 0.005 -0.004) 0.212 8.258 ( 0.152 0.741 -0.043) 0.758 8.541 ( 1.463 0.814 -0.744) 1.832 8.576 ( -1.605 -0.790 -0.681) 1.914 8.634 ( 1.127 -0.394 -0.438) 1.271 8.659 ( -1.040 0.686 -0.275) 1.276 9.140 ( 1.336 0.420 -0.879) 1.653 9.175 ( -1.761 0.576 -0.897) 2.058 9.246 ( 4.028 2.735 -0.120) 4.870 9.347 ( -4.876 3.890 -0.067) 6.238 9.556 ( 1.726 -0.643 0.249) 1.858 9.591 ( -1.301 -0.602 0.242) 1.454 9.595 ( 2.233 -1.425 -1.401) 2.997 9.651 ( -2.828 -2.115 -1.256) 3.748 9.765 ( 2.119 -4.293 -0.314) 4.798 9.805 ( -1.617 -4.244 -0.209) 4.547 10.026 ( 6.590 1.778 -1.026) 6.903 10.180 ( -7.259 2.160 -1.069) 7.649 10.694 ( 5.039 2.865 0.988) 5.880 10.789 ( -3.564 2.848 0.811) 4.634 10.976 ( 0.272 -1.717 0.950) 1.981 10.984 ( -0.421 -2.357 0.902) 2.559 11.315 ( 3.354 -2.116 1.334) 4.184 11.388 ( -3.049 -1.052 0.928) 3.356 =================== 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 3/14112 10.0 20.037 30.449 7.474 0.000 0.000 -0.000 3/14112 20.0 9.528 14.507 2.494 0.000 0.000 -0.000 3/14112 30.0 6.963 9.851 1.475 0.000 0.000 -0.000 3/14112 40.0 5.744 7.482 1.048 0.000 0.000 -0.000 3/14112 50.0 4.940 6.051 0.817 0.000 0.000 -0.000 3/14112 60.0 4.330 5.090 0.672 0.000 0.000 -0.000 3/14112 70.0 3.845 4.398 0.573 0.000 0.000 -0.000 3/14112 80.0 3.452 3.876 0.501 0.000 0.000 -0.000 3/14112 90.0 3.128 3.468 0.446 0.000 0.000 -0.000 3/14112 100.0 2.859 3.141 0.403 0.000 0.000 -0.000 3/14112 110.0 2.632 2.872 0.369 0.000 0.000 -0.000 3/14112 120.0 2.438 2.648 0.340 0.000 0.000 -0.000 3/14112 130.0 2.271 2.458 0.316 0.000 0.000 -0.000 3/14112 140.0 2.125 2.294 0.295 0.000 0.000 -0.000 3/14112 150.0 1.998 2.152 0.278 0.000 0.000 -0.000 3/14112 160.0 1.885 2.027 0.262 0.000 0.000 -0.000 3/14112 170.0 1.784 1.916 0.248 0.000 0.000 -0.000 3/14112 180.0 1.693 1.817 0.236 0.000 0.000 -0.000 3/14112 190.0 1.612 1.728 0.225 0.000 0.000 -0.000 3/14112 200.0 1.538 1.647 0.215 0.000 0.000 -0.000 3/14112 210.0 1.470 1.574 0.206 0.000 0.000 -0.000 3/14112 220.0 1.408 1.507 0.197 0.000 0.000 -0.000 3/14112 230.0 1.352 1.446 0.189 0.000 0.000 -0.000 3/14112 240.0 1.299 1.390 0.182 0.000 0.000 -0.000 3/14112 250.0 1.251 1.338 0.176 0.000 0.000 -0.000 3/14112 260.0 1.206 1.289 0.170 0.000 0.000 -0.000 3/14112 270.0 1.164 1.245 0.164 0.000 0.000 -0.000 3/14112 280.0 1.125 1.203 0.159 0.000 0.000 -0.000 3/14112 290.0 1.089 1.164 0.154 0.000 0.000 -0.000 3/14112 300.0 1.054 1.127 0.149 0.000 0.000 -0.000 3/14112 310.0 1.022 1.093 0.145 0.000 0.000 -0.000 3/14112 320.0 0.992 1.060 0.140 0.000 0.000 -0.000 3/14112 330.0 0.964 1.030 0.137 0.000 0.000 -0.000 3/14112 340.0 0.937 1.001 0.133 0.000 0.000 -0.000 3/14112 350.0 0.911 0.974 0.129 0.000 0.000 -0.000 3/14112 360.0 0.887 0.948 0.126 0.000 0.000 -0.000 3/14112 370.0 0.865 0.924 0.123 0.000 0.000 -0.000 3/14112 380.0 0.843 0.901 0.120 0.000 0.000 -0.000 3/14112 390.0 0.822 0.879 0.117 0.000 0.000 -0.000 3/14112 400.0 0.803 0.858 0.114 0.000 0.000 -0.000 3/14112 410.0 0.784 0.838 0.112 0.000 0.000 -0.000 3/14112 420.0 0.766 0.819 0.109 0.000 0.000 -0.000 3/14112 430.0 0.749 0.800 0.107 0.000 0.000 -0.000 3/14112 440.0 0.733 0.783 0.105 0.000 0.000 -0.000 3/14112 450.0 0.717 0.766 0.102 0.000 0.000 -0.000 3/14112 460.0 0.702 0.750 0.100 0.000 0.000 -0.000 3/14112 470.0 0.688 0.735 0.098 0.000 0.000 -0.000 3/14112 480.0 0.674 0.720 0.096 0.000 0.000 -0.000 3/14112 490.0 0.661 0.706 0.095 0.000 0.000 -0.000 3/14112 500.0 0.648 0.692 0.093 0.000 0.000 -0.000 3/14112 510.0 0.636 0.679 0.091 0.000 0.000 -0.000 3/14112 520.0 0.624 0.667 0.089 0.000 0.000 -0.000 3/14112 530.0 0.612 0.655 0.088 0.000 0.000 -0.000 3/14112 540.0 0.602 0.643 0.086 0.000 0.000 -0.000 3/14112 550.0 0.591 0.632 0.085 0.000 0.000 -0.000 3/14112 560.0 0.581 0.621 0.083 0.000 0.000 -0.000 3/14112 570.0 0.571 0.610 0.082 0.000 0.000 -0.000 3/14112 580.0 0.561 0.600 0.081 0.000 0.000 -0.000 3/14112 590.0 0.552 0.590 0.079 0.000 0.000 -0.000 3/14112 600.0 0.543 0.581 0.078 0.000 0.000 -0.000 3/14112 610.0 0.535 0.571 0.077 0.000 0.000 -0.000 3/14112 620.0 0.526 0.562 0.076 0.000 0.000 -0.000 3/14112 630.0 0.518 0.554 0.075 0.000 0.000 -0.000 3/14112 640.0 0.510 0.545 0.073 0.000 0.000 -0.000 3/14112 650.0 0.503 0.537 0.072 0.000 0.000 -0.000 3/14112 660.0 0.495 0.529 0.071 0.000 0.000 -0.000 3/14112 670.0 0.488 0.522 0.070 0.000 0.000 -0.000 3/14112 680.0 0.481 0.514 0.069 0.000 0.000 -0.000 3/14112 690.0 0.474 0.507 0.068 0.000 0.000 -0.000 3/14112 700.0 0.468 0.500 0.067 0.000 0.000 -0.000 3/14112 710.0 0.461 0.493 0.066 0.000 0.000 -0.000 3/14112 720.0 0.455 0.486 0.066 0.000 0.000 -0.000 3/14112 730.0 0.449 0.480 0.065 0.000 0.000 -0.000 3/14112 740.0 0.443 0.474 0.064 0.000 0.000 -0.000 3/14112 750.0 0.437 0.467 0.063 0.000 0.000 -0.000 3/14112 760.0 0.432 0.461 0.062 0.000 0.000 -0.000 3/14112 770.0 0.426 0.456 0.061 0.000 0.000 -0.000 3/14112 780.0 0.421 0.450 0.061 0.000 0.000 -0.000 3/14112 790.0 0.416 0.444 0.060 0.000 0.000 -0.000 3/14112 800.0 0.410 0.439 0.059 0.000 0.000 -0.000 3/14112 810.0 0.406 0.434 0.059 0.000 0.000 -0.000 3/14112 820.0 0.401 0.428 0.058 0.000 0.000 -0.000 3/14112 830.0 0.396 0.423 0.057 0.000 0.000 -0.000 3/14112 840.0 0.391 0.419 0.057 0.000 0.000 -0.000 3/14112 850.0 0.387 0.414 0.056 0.000 0.000 -0.000 3/14112 860.0 0.382 0.409 0.055 0.000 0.000 -0.000 3/14112 870.0 0.378 0.404 0.055 0.000 0.000 -0.000 3/14112 880.0 0.374 0.400 0.054 0.000 0.000 -0.000 3/14112 890.0 0.370 0.395 0.053 0.000 0.000 -0.000 3/14112 900.0 0.366 0.391 0.053 0.000 0.000 -0.000 3/14112 910.0 0.362 0.387 0.052 0.000 0.000 -0.000 3/14112 920.0 0.358 0.383 0.052 0.000 0.000 -0.000 3/14112 930.0 0.354 0.379 0.051 0.000 0.000 -0.000 3/14112 940.0 0.351 0.375 0.051 0.000 0.000 -0.000 3/14112 950.0 0.347 0.371 0.050 0.000 0.000 -0.000 3/14112 960.0 0.343 0.367 0.050 0.000 0.000 -0.000 3/14112 970.0 0.340 0.364 0.049 0.000 0.000 -0.000 3/14112 980.0 0.336 0.360 0.049 0.000 0.000 -0.000 3/14112 990.0 0.333 0.356 0.048 0.000 0.000 -0.000 3/14112 1000.0 0.330 0.353 0.048 0.000 0.000 -0.000 3/14112 Thermal conductivity related properties were written into "kappa-m377.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:42:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|