----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:01:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.748837570803064 0.000000000000000 0.000000000000000 b 0.000000000000000 7.110607030000001 0.000000000000000 c -0.839592461930920 0.000000000000000 11.350154708787397 Atomic positions (fractional): *1 Rb 0.64234005004566 0.67362261165867 0.07433367498659 85.468 *2 Rb 0.05501088515663 0.37377777333172 0.15552452882055 85.468 *3 Rb 0.63064292505866 0.19219947229329 0.19218016780142 85.468 4 Rb 0.36935707494134 0.69219947229329 0.30781983219858 85.468 5 Rb 0.94498911484337 0.87377777333172 0.34447547117945 85.468 6 Rb 0.35765994995434 0.17362261165867 0.42566632501341 85.468 7 Rb 0.64234005004566 0.82637738834133 0.57433367498659 85.468 8 Rb 0.05501088515663 0.12622222666828 0.65552452882055 85.468 9 Rb 0.63064292505866 0.30780052770671 0.69218016780142 85.468 10 Rb 0.36935707494134 0.80780052770671 0.80781983219858 85.468 11 Rb 0.94498911484337 0.62622222666828 0.84447547117945 85.468 12 Rb 0.35765994995434 0.32637738834133 0.92566632501341 85.468 *13 In 0.16063258283801 0.91188171897573 0.06811692132034 114.818 14 In 0.83936741716199 0.41188171897573 0.43188307867966 114.818 15 In 0.16063258283801 0.58811828102427 0.56811692132034 114.818 16 In 0.83936741716199 0.08811828102427 0.93188307867966 114.818 *17 O 0.25324041243959 0.64714687360325 0.04077305069589 15.999 *18 O 0.89324531631204 0.95428472141330 0.09856055133963 15.999 *19 O 0.30186843743284 0.06013754449622 0.19456365627186 15.999 20 O 0.69813156256716 0.56013754449622 0.30543634372814 15.999 21 O 0.10675468368796 0.45428472141330 0.40143944866037 15.999 22 O 0.74675958756041 0.14714687360325 0.45922694930411 15.999 23 O 0.25324041243959 0.85285312639675 0.54077305069589 15.999 24 O 0.89324531631204 0.54571527858670 0.59856055133963 15.999 25 O 0.30186843743284 0.43986245550378 0.69456365627186 15.999 26 O 0.69813156256716 0.93986245550378 0.80543634372814 15.999 27 O 0.10675468368796 0.04571527858670 0.90143944866037 15.999 28 O 0.74675958756041 0.35285312639675 0.95922694930411 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.748837570803064 0.000000000000000 0.000000000000000 b 0.000000000000000 7.110607030000001 0.000000000000000 c -0.839592461930920 0.000000000000000 11.350154708787397 Atomic positions (fractional): *1 Rb 0.64234005004566 0.67362261165867 0.07433367498659 85.468 > 1 *2 Rb 0.05501088515663 0.37377777333172 0.15552452882055 85.468 > 2 *3 Rb 0.63064292505866 0.19219947229329 0.19218016780142 85.468 > 3 4 Rb 0.36935707494134 0.69219947229329 0.30781983219858 85.468 > 4 5 Rb 0.94498911484337 0.87377777333172 0.34447547117945 85.468 > 5 6 Rb 0.35765994995434 0.17362261165867 0.42566632501341 85.468 > 6 7 Rb 0.64234005004566 0.82637738834133 0.57433367498659 85.468 > 7 8 Rb 0.05501088515663 0.12622222666828 0.65552452882055 85.468 > 8 9 Rb 0.63064292505866 0.30780052770671 0.69218016780142 85.468 > 9 10 Rb 0.36935707494134 0.80780052770671 0.80781983219858 85.468 > 10 11 Rb 0.94498911484337 0.62622222666828 0.84447547117945 85.468 > 11 12 Rb 0.35765994995434 0.32637738834133 0.92566632501341 85.468 > 12 *13 In 0.16063258283801 0.91188171897573 0.06811692132034 114.818 > 13 14 In 0.83936741716199 0.41188171897573 0.43188307867966 114.818 > 14 15 In 0.16063258283801 0.58811828102427 0.56811692132034 114.818 > 15 16 In 0.83936741716199 0.08811828102427 0.93188307867966 114.818 > 16 *17 O 0.25324041243959 0.64714687360325 0.04077305069589 15.999 > 17 *18 O 0.89324531631204 0.95428472141330 0.09856055133963 15.999 > 18 *19 O 0.30186843743284 0.06013754449622 0.19456365627186 15.999 > 19 20 O 0.69813156256716 0.56013754449622 0.30543634372814 15.999 > 20 21 O 0.10675468368796 0.45428472141330 0.40143944866037 15.999 > 21 22 O 0.74675958756041 0.14714687360325 0.45922694930411 15.999 > 22 23 O 0.25324041243959 0.85285312639675 0.54077305069589 15.999 > 23 24 O 0.89324531631204 0.54571527858670 0.59856055133963 15.999 > 24 25 O 0.30186843743284 0.43986245550378 0.69456365627186 15.999 > 25 26 O 0.69813156256716 0.93986245550378 0.80543634372814 15.999 > 26 27 O 0.10675468368796 0.04571527858670 0.90143944866037 15.999 > 27 28 O 0.74675958756041 0.35285312639675 0.95922694930411 15.999 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.497675141606129 0.000000000000000 0.000000000000000 b 0.000000000000000 14.221214060000001 0.000000000000000 c -0.839592461930920 0.000000000000000 11.350154708787397 Atomic positions (fractional): *1 Rb 0.32117002502283 0.33681130582933 0.07433367498659 85.468 > 1 2 Rb 0.82117002502283 0.33681130582933 0.07433367498659 85.468 > 1 3 Rb 0.32117002502283 0.83681130582933 0.07433367498659 85.468 > 1 4 Rb 0.82117002502283 0.83681130582933 0.07433367498659 85.468 > 1 *5 Rb 0.02750544257832 0.18688888666586 0.15552452882055 85.468 > 2 6 Rb 0.52750544257831 0.18688888666586 0.15552452882055 85.468 > 2 7 Rb 0.02750544257832 0.68688888666586 0.15552452882055 85.468 > 2 8 Rb 0.52750544257831 0.68688888666586 0.15552452882055 85.468 > 2 *9 Rb 0.31532146252933 0.09609973614665 0.19218016780142 85.468 > 3 10 Rb 0.81532146252933 0.09609973614665 0.19218016780142 85.468 > 3 11 Rb 0.31532146252933 0.59609973614665 0.19218016780142 85.468 > 3 12 Rb 0.81532146252933 0.59609973614665 0.19218016780142 85.468 > 3 13 Rb 0.18467853747067 0.34609973614665 0.30781983219858 85.468 > 4 14 Rb 0.68467853747067 0.34609973614665 0.30781983219858 85.468 > 4 15 Rb 0.18467853747067 0.84609973614665 0.30781983219858 85.468 > 4 16 Rb 0.68467853747067 0.84609973614665 0.30781983219858 85.468 > 4 17 Rb 0.47249455742169 0.43688888666586 0.34447547117945 85.468 > 5 18 Rb 0.97249455742169 0.43688888666586 0.34447547117945 85.468 > 5 19 Rb 0.47249455742169 0.93688888666586 0.34447547117945 85.468 > 5 20 Rb 0.97249455742169 0.93688888666586 0.34447547117945 85.468 > 5 21 Rb 0.17882997497717 0.08681130582933 0.42566632501341 85.468 > 6 22 Rb 0.67882997497717 0.08681130582933 0.42566632501341 85.468 > 6 23 Rb 0.17882997497717 0.58681130582933 0.42566632501341 85.468 > 6 24 Rb 0.67882997497717 0.58681130582933 0.42566632501341 85.468 > 6 25 Rb 0.32117002502283 0.41318869417067 0.57433367498659 85.468 > 7 26 Rb 0.82117002502283 0.41318869417067 0.57433367498659 85.468 > 7 27 Rb 0.32117002502283 0.91318869417067 0.57433367498659 85.468 > 7 28 Rb 0.82117002502283 0.91318869417067 0.57433367498659 85.468 > 7 29 Rb 0.02750544257832 0.06311111333414 0.65552452882055 85.468 > 8 30 Rb 0.52750544257831 0.06311111333414 0.65552452882055 85.468 > 8 31 Rb 0.02750544257832 0.56311111333414 0.65552452882055 85.468 > 8 32 Rb 0.52750544257831 0.56311111333414 0.65552452882055 85.468 > 8 33 Rb 0.31532146252933 0.15390026385335 0.69218016780142 85.468 > 9 34 Rb 0.81532146252933 0.15390026385335 0.69218016780142 85.468 > 9 35 Rb 0.31532146252933 0.65390026385335 0.69218016780142 85.468 > 9 36 Rb 0.81532146252933 0.65390026385335 0.69218016780142 85.468 > 9 37 Rb 0.18467853747067 0.40390026385335 0.80781983219858 85.468 > 10 38 Rb 0.68467853747067 0.40390026385335 0.80781983219858 85.468 > 10 39 Rb 0.18467853747067 0.90390026385335 0.80781983219858 85.468 > 10 40 Rb 0.68467853747067 0.90390026385335 0.80781983219858 85.468 > 10 41 Rb 0.47249455742169 0.31311111333414 0.84447547117945 85.468 > 11 42 Rb 0.97249455742169 0.31311111333414 0.84447547117945 85.468 > 11 43 Rb 0.47249455742169 0.81311111333414 0.84447547117945 85.468 > 11 44 Rb 0.97249455742169 0.81311111333414 0.84447547117945 85.468 > 11 45 Rb 0.17882997497717 0.16318869417067 0.92566632501341 85.468 > 12 46 Rb 0.67882997497717 0.16318869417067 0.92566632501341 85.468 > 12 47 Rb 0.17882997497717 0.66318869417067 0.92566632501341 85.468 > 12 48 Rb 0.67882997497717 0.66318869417067 0.92566632501341 85.468 > 12 *49 In 0.08031629141900 0.45594085948787 0.06811692132034 114.818 > 13 50 In 0.58031629141900 0.45594085948787 0.06811692132034 114.818 > 13 51 In 0.08031629141900 0.95594085948787 0.06811692132034 114.818 > 13 52 In 0.58031629141900 0.95594085948787 0.06811692132034 114.818 > 13 53 In 0.41968370858100 0.20594085948787 0.43188307867966 114.818 > 14 54 In 0.91968370858100 0.20594085948787 0.43188307867966 114.818 > 14 55 In 0.41968370858100 0.70594085948787 0.43188307867966 114.818 > 14 56 In 0.91968370858100 0.70594085948787 0.43188307867966 114.818 > 14 57 In 0.08031629141900 0.29405914051213 0.56811692132034 114.818 > 15 58 In 0.58031629141900 0.29405914051213 0.56811692132034 114.818 > 15 59 In 0.08031629141900 0.79405914051213 0.56811692132034 114.818 > 15 60 In 0.58031629141900 0.79405914051213 0.56811692132034 114.818 > 15 61 In 0.41968370858100 0.04405914051213 0.93188307867966 114.818 > 16 62 In 0.91968370858100 0.04405914051213 0.93188307867966 114.818 > 16 63 In 0.41968370858100 0.54405914051213 0.93188307867966 114.818 > 16 64 In 0.91968370858100 0.54405914051213 0.93188307867966 114.818 > 16 *65 O 0.12662020621979 0.32357343680162 0.04077305069589 15.999 > 17 66 O 0.62662020621979 0.32357343680162 0.04077305069589 15.999 > 17 67 O 0.12662020621979 0.82357343680162 0.04077305069589 15.999 > 17 68 O 0.62662020621979 0.82357343680162 0.04077305069589 15.999 > 17 *69 O 0.44662265815602 0.47714236070665 0.09856055133963 15.999 > 18 70 O 0.94662265815602 0.47714236070665 0.09856055133963 15.999 > 18 71 O 0.44662265815602 0.97714236070665 0.09856055133963 15.999 > 18 72 O 0.94662265815602 0.97714236070665 0.09856055133963 15.999 > 18 *73 O 0.15093421871642 0.03006877224811 0.19456365627186 15.999 > 19 74 O 0.65093421871642 0.03006877224811 0.19456365627186 15.999 > 19 75 O 0.15093421871642 0.53006877224811 0.19456365627186 15.999 > 19 76 O 0.65093421871642 0.53006877224811 0.19456365627186 15.999 > 19 77 O 0.34906578128358 0.28006877224811 0.30543634372814 15.999 > 20 78 O 0.84906578128358 0.28006877224811 0.30543634372814 15.999 > 20 79 O 0.34906578128358 0.78006877224811 0.30543634372814 15.999 > 20 80 O 0.84906578128358 0.78006877224811 0.30543634372814 15.999 > 20 81 O 0.05337734184398 0.22714236070665 0.40143944866037 15.999 > 21 82 O 0.55337734184398 0.22714236070665 0.40143944866037 15.999 > 21 83 O 0.05337734184398 0.72714236070665 0.40143944866037 15.999 > 21 84 O 0.55337734184398 0.72714236070665 0.40143944866037 15.999 > 21 85 O 0.37337979378021 0.07357343680162 0.45922694930411 15.999 > 22 86 O 0.87337979378021 0.07357343680162 0.45922694930411 15.999 > 22 87 O 0.37337979378021 0.57357343680162 0.45922694930411 15.999 > 22 88 O 0.87337979378021 0.57357343680162 0.45922694930411 15.999 > 22 89 O 0.12662020621979 0.42642656319838 0.54077305069589 15.999 > 23 90 O 0.62662020621979 0.42642656319838 0.54077305069589 15.999 > 23 91 O 0.12662020621979 0.92642656319838 0.54077305069589 15.999 > 23 92 O 0.62662020621979 0.92642656319838 0.54077305069589 15.999 > 23 93 O 0.44662265815602 0.27285763929335 0.59856055133963 15.999 > 24 94 O 0.94662265815602 0.27285763929335 0.59856055133963 15.999 > 24 95 O 0.44662265815602 0.77285763929335 0.59856055133963 15.999 > 24 96 O 0.94662265815602 0.77285763929335 0.59856055133963 15.999 > 24 97 O 0.15093421871642 0.21993122775189 0.69456365627186 15.999 > 25 98 O 0.65093421871642 0.21993122775189 0.69456365627186 15.999 > 25 99 O 0.15093421871642 0.71993122775189 0.69456365627186 15.999 > 25 100 O 0.65093421871642 0.71993122775189 0.69456365627186 15.999 > 25 101 O 0.34906578128358 0.46993122775189 0.80543634372814 15.999 > 26 102 O 0.84906578128358 0.46993122775189 0.80543634372814 15.999 > 26 103 O 0.34906578128358 0.96993122775189 0.80543634372814 15.999 > 26 104 O 0.84906578128358 0.96993122775189 0.80543634372814 15.999 > 26 105 O 0.05337734184398 0.02285763929335 0.90143944866037 15.999 > 27 106 O 0.55337734184398 0.02285763929335 0.90143944866037 15.999 > 27 107 O 0.05337734184398 0.52285763929335 0.90143944866037 15.999 > 27 108 O 0.55337734184398 0.52285763929335 0.90143944866037 15.999 > 27 109 O 0.37337979378021 0.17642656319838 0.95922694930411 15.999 > 28 110 O 0.87337979378021 0.17642656319838 0.95922694930411 15.999 > 28 111 O 0.37337979378021 0.67642656319838 0.95922694930411 15.999 > 28 112 O 0.87337979378021 0.67642656319838 0.95922694930411 15.999 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2614045 0.0000000 0.0998711 0.0000000 3.3264574 0.0000000 0.0998686 0.0000000 3.3132612 -------------------------- Born effective charges -------------------------- 1 Rb 1.2306205 0.0605407 0.0164987 -0.0004852 1.1989013 -0.0125767 -0.0342992 -0.0243016 1.2117644 2 Rb 0.9879898 0.0002876 -0.0042379 0.0509821 1.2561774 0.0106871 -0.0103380 0.0514016 1.2353983 3 Rb 1.2815188 0.0572691 -0.0935906 0.0802669 1.0703342 0.0776774 -0.0129514 0.1038312 1.1815613 4 Rb 1.2815188 -0.0572691 -0.0935906 -0.0802669 1.0703342 -0.0776774 -0.0129514 -0.1038312 1.1815613 5 Rb 0.9879898 -0.0002876 -0.0042379 -0.0509821 1.2561774 -0.0106871 -0.0103380 -0.0514016 1.2353983 6 Rb 1.2306205 -0.0605407 0.0164987 0.0004852 1.1989013 0.0125767 -0.0342992 0.0243016 1.2117644 7 Rb 1.2306205 -0.0605407 0.0164987 0.0004852 1.1989013 0.0125767 -0.0342992 0.0243016 1.2117644 8 Rb 0.9879898 -0.0002876 -0.0042379 -0.0509821 1.2561774 -0.0106871 -0.0103380 -0.0514016 1.2353983 9 Rb 1.2815188 -0.0572691 -0.0935906 -0.0802669 1.0703342 -0.0776774 -0.0129514 -0.1038312 1.1815613 10 Rb 1.2815188 0.0572691 -0.0935906 0.0802669 1.0703342 0.0776774 -0.0129514 0.1038312 1.1815613 11 Rb 0.9879898 0.0002876 -0.0042379 0.0509821 1.2561774 0.0106871 -0.0103380 0.0514016 1.2353983 12 Rb 1.2306205 0.0605407 0.0164987 -0.0004852 1.1989013 -0.0125767 -0.0342992 -0.0243016 1.2117644 13 In 2.1954272 -0.3865611 0.5404580 -0.3813287 2.3303968 0.1128509 0.5186010 0.1422288 2.1566653 14 In 2.1954272 0.3865611 0.5404580 0.3813287 2.3303968 -0.1128509 0.5186010 -0.1422288 2.1566653 15 In 2.1954272 0.3865611 0.5404580 0.3813287 2.3303968 -0.1128509 0.5186010 -0.1422288 2.1566653 16 In 2.1954272 -0.3865611 0.5404580 -0.3813287 2.3303968 0.1128509 0.5186010 0.1422288 2.1566653 17 O -1.7094860 0.2888497 0.0260150 0.2941756 -2.3301550 -0.1257428 -0.0420196 -0.0827371 -1.7168098 18 O -2.0801397 0.1736216 -0.0567218 0.0777167 -1.6372413 0.2745678 -0.0238033 0.2231128 -2.0110526 19 O -1.9059306 -0.1900467 -0.4284214 -0.1671977 -1.8884133 -0.2000849 -0.3951895 -0.2391575 -2.0575269 20 O -1.9059306 0.1900467 -0.4284214 0.1671977 -1.8884133 0.2000849 -0.3951895 0.2391575 -2.0575269 21 O -2.0801397 -0.1736216 -0.0567218 -0.0777167 -1.6372413 -0.2745678 -0.0238033 -0.2231128 -2.0110526 22 O -1.7094860 -0.2888497 0.0260150 -0.2941756 -2.3301550 0.1257428 -0.0420196 0.0827371 -1.7168098 23 O -1.7094860 -0.2888497 0.0260150 -0.2941756 -2.3301550 0.1257428 -0.0420196 0.0827371 -1.7168098 24 O -2.0801397 -0.1736216 -0.0567218 -0.0777167 -1.6372413 -0.2745678 -0.0238033 -0.2231128 -2.0110526 25 O -1.9059306 0.1900467 -0.4284214 0.1671977 -1.8884133 0.2000849 -0.3951895 0.2391575 -2.0575269 26 O -1.9059306 -0.1900467 -0.4284214 -0.1671977 -1.8884133 -0.2000849 -0.3951895 -0.2391575 -2.0575269 27 O -2.0801397 0.1736216 -0.0567218 0.0777167 -1.6372413 0.2745678 -0.0238033 0.2231128 -2.0110526 28 O -1.7094860 0.2888497 0.0260150 0.2941756 -2.3301550 -0.1257428 -0.0420196 -0.0827371 -1.7168098 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3654 Number of blocks in projector: 3654 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: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 784 / 784 (1) 270 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 784 / 784 (1) 270 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 784 / 784 (1) 275 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 434 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 434 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 434 Use standard eigh solver. Tree of FC basis block matrices: - (3654, 3592), data: False |-- (434, 427), data: True |-- (434, 427), data: True |-- (434, 427), data: True |-- (784, 771), data: False |-- (784, 9), data: (784, 22) @ (22, 9) |-- (284, 275), data: True |-- (500, 487), data: False |-- (500, 11), data: (500, 24) @ (24, 11) |-- (250, 239), data: True |-- (250, 237), data: True |-- (784, 770), data: False |-- (784, 14), data: (784, 28) @ (28, 14) |-- (284, 270), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (784, 770), data: False |-- (784, 14), data: (784, 28) @ (28, 14) |-- (284, 270), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 880 - Time: 1.073 Solver_block: 200 / 880 - Time: 0.955 Solver_block: 300 / 880 - Time: 0.956 Solver_block: 400 / 880 - Time: 0.955 Solver_block: 500 / 880 - Time: 0.952 Solver_block: 600 / 880 - Time: 0.966 Solver_block: 700 / 880 - Time: 0.966 Solver_block: 800 / 880 - Time: 0.970 Solver_block: 880 / 880 - Time: 0.797 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 8.767 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3654 Number of blocks in projector: 3654 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: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 784 / 784 (1) 270 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 784 / 784 (1) 270 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 784 / 784 (1) 275 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 434 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 434 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 434 Use standard eigh solver. Tree of FC basis block matrices: - (3654, 3592), data: False |-- (434, 427), data: True |-- (434, 427), data: True |-- (434, 427), data: True |-- (784, 771), data: False |-- (784, 9), data: (784, 22) @ (22, 9) |-- (284, 275), data: True |-- (500, 487), data: False |-- (500, 11), data: (500, 24) @ (24, 11) |-- (250, 239), data: True |-- (250, 237), data: True |-- (784, 770), data: False |-- (784, 14), data: (784, 28) @ (28, 14) |-- (284, 270), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (784, 770), data: False |-- (784, 14), data: (784, 28) @ (28, 14) |-- (284, 270), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) 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 2026-01-09 04:02:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:02:35]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.748837570803064 0.000000000000000 0.000000000000000 b 0.000000000000000 7.110607030000001 0.000000000000000 c -0.839592461930920 0.000000000000000 11.350154708787397 Atomic positions (fractional): 1 Rb 0.64234005004566 0.67362261165867 0.07433367498659 85.468 2 Rb 0.05501088515663 0.37377777333172 0.15552452882055 85.468 3 Rb 0.63064292505866 0.19219947229329 0.19218016780142 85.468 4 Rb 0.36935707494134 0.69219947229329 0.30781983219858 85.468 5 Rb 0.94498911484337 0.87377777333172 0.34447547117945 85.468 6 Rb 0.35765994995434 0.17362261165867 0.42566632501341 85.468 7 Rb 0.64234005004566 0.82637738834133 0.57433367498659 85.468 8 Rb 0.05501088515663 0.12622222666828 0.65552452882055 85.468 9 Rb 0.63064292505866 0.30780052770671 0.69218016780142 85.468 10 Rb 0.36935707494134 0.80780052770671 0.80781983219858 85.468 11 Rb 0.94498911484337 0.62622222666828 0.84447547117945 85.468 12 Rb 0.35765994995434 0.32637738834133 0.92566632501341 85.468 13 In 0.16063258283801 0.91188171897573 0.06811692132034 114.818 14 In 0.83936741716199 0.41188171897573 0.43188307867966 114.818 15 In 0.16063258283801 0.58811828102427 0.56811692132034 114.818 16 In 0.83936741716199 0.08811828102427 0.93188307867966 114.818 17 O 0.25324041243959 0.64714687360325 0.04077305069589 15.999 18 O 0.89324531631204 0.95428472141330 0.09856055133963 15.999 19 O 0.30186843743284 0.06013754449622 0.19456365627186 15.999 20 O 0.69813156256716 0.56013754449622 0.30543634372814 15.999 21 O 0.10675468368796 0.45428472141330 0.40143944866037 15.999 22 O 0.74675958756041 0.14714687360325 0.45922694930411 15.999 23 O 0.25324041243959 0.85285312639675 0.54077305069589 15.999 24 O 0.89324531631204 0.54571527858670 0.59856055133963 15.999 25 O 0.30186843743284 0.43986245550378 0.69456365627186 15.999 26 O 0.69813156256716 0.93986245550378 0.80543634372814 15.999 27 O 0.10675468368796 0.04571527858670 0.90143944866037 15.999 28 O 0.74675958756041 0.35285312639675 0.95922694930411 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.497675141606129 0.000000000000000 0.000000000000000 b 0.000000000000000 14.221214060000001 0.000000000000000 c -0.839592461930920 0.000000000000000 11.350154708787397 Atomic positions (fractional): 1 Rb 0.32117002502283 0.33681130582933 0.07433367498659 85.468 > 1 2 Rb 0.82117002502283 0.33681130582933 0.07433367498659 85.468 > 1 3 Rb 0.32117002502283 0.83681130582933 0.07433367498659 85.468 > 1 4 Rb 0.82117002502283 0.83681130582933 0.07433367498659 85.468 > 1 5 Rb 0.02750544257832 0.18688888666586 0.15552452882055 85.468 > 5 6 Rb 0.52750544257831 0.18688888666586 0.15552452882055 85.468 > 5 7 Rb 0.02750544257832 0.68688888666586 0.15552452882055 85.468 > 5 8 Rb 0.52750544257831 0.68688888666586 0.15552452882055 85.468 > 5 9 Rb 0.31532146252933 0.09609973614665 0.19218016780142 85.468 > 9 10 Rb 0.81532146252933 0.09609973614665 0.19218016780142 85.468 > 9 11 Rb 0.31532146252933 0.59609973614665 0.19218016780142 85.468 > 9 12 Rb 0.81532146252933 0.59609973614665 0.19218016780142 85.468 > 9 13 Rb 0.18467853747067 0.34609973614665 0.30781983219858 85.468 > 13 14 Rb 0.68467853747067 0.34609973614665 0.30781983219858 85.468 > 13 15 Rb 0.18467853747067 0.84609973614665 0.30781983219858 85.468 > 13 16 Rb 0.68467853747067 0.84609973614665 0.30781983219858 85.468 > 13 17 Rb 0.47249455742169 0.43688888666586 0.34447547117945 85.468 > 17 18 Rb 0.97249455742169 0.43688888666586 0.34447547117945 85.468 > 17 19 Rb 0.47249455742169 0.93688888666586 0.34447547117945 85.468 > 17 20 Rb 0.97249455742169 0.93688888666586 0.34447547117945 85.468 > 17 21 Rb 0.17882997497717 0.08681130582933 0.42566632501341 85.468 > 21 22 Rb 0.67882997497717 0.08681130582933 0.42566632501341 85.468 > 21 23 Rb 0.17882997497717 0.58681130582933 0.42566632501341 85.468 > 21 24 Rb 0.67882997497717 0.58681130582933 0.42566632501341 85.468 > 21 25 Rb 0.32117002502283 0.41318869417067 0.57433367498659 85.468 > 25 26 Rb 0.82117002502283 0.41318869417067 0.57433367498659 85.468 > 25 27 Rb 0.32117002502283 0.91318869417067 0.57433367498659 85.468 > 25 28 Rb 0.82117002502283 0.91318869417067 0.57433367498659 85.468 > 25 29 Rb 0.02750544257832 0.06311111333414 0.65552452882055 85.468 > 29 30 Rb 0.52750544257831 0.06311111333414 0.65552452882055 85.468 > 29 31 Rb 0.02750544257832 0.56311111333414 0.65552452882055 85.468 > 29 32 Rb 0.52750544257831 0.56311111333414 0.65552452882055 85.468 > 29 33 Rb 0.31532146252933 0.15390026385335 0.69218016780142 85.468 > 33 34 Rb 0.81532146252933 0.15390026385335 0.69218016780142 85.468 > 33 35 Rb 0.31532146252933 0.65390026385335 0.69218016780142 85.468 > 33 36 Rb 0.81532146252933 0.65390026385335 0.69218016780142 85.468 > 33 37 Rb 0.18467853747067 0.40390026385335 0.80781983219858 85.468 > 37 38 Rb 0.68467853747067 0.40390026385335 0.80781983219858 85.468 > 37 39 Rb 0.18467853747067 0.90390026385335 0.80781983219858 85.468 > 37 40 Rb 0.68467853747067 0.90390026385335 0.80781983219858 85.468 > 37 41 Rb 0.47249455742169 0.31311111333414 0.84447547117945 85.468 > 41 42 Rb 0.97249455742169 0.31311111333414 0.84447547117945 85.468 > 41 43 Rb 0.47249455742169 0.81311111333414 0.84447547117945 85.468 > 41 44 Rb 0.97249455742169 0.81311111333414 0.84447547117945 85.468 > 41 45 Rb 0.17882997497717 0.16318869417067 0.92566632501341 85.468 > 45 46 Rb 0.67882997497717 0.16318869417067 0.92566632501341 85.468 > 45 47 Rb 0.17882997497717 0.66318869417067 0.92566632501341 85.468 > 45 48 Rb 0.67882997497717 0.66318869417067 0.92566632501341 85.468 > 45 49 In 0.08031629141900 0.45594085948787 0.06811692132034 114.818 > 49 50 In 0.58031629141900 0.45594085948787 0.06811692132034 114.818 > 49 51 In 0.08031629141900 0.95594085948787 0.06811692132034 114.818 > 49 52 In 0.58031629141900 0.95594085948787 0.06811692132034 114.818 > 49 53 In 0.41968370858100 0.20594085948787 0.43188307867966 114.818 > 53 54 In 0.91968370858100 0.20594085948787 0.43188307867966 114.818 > 53 55 In 0.41968370858100 0.70594085948787 0.43188307867966 114.818 > 53 56 In 0.91968370858100 0.70594085948787 0.43188307867966 114.818 > 53 57 In 0.08031629141900 0.29405914051213 0.56811692132034 114.818 > 57 58 In 0.58031629141900 0.29405914051213 0.56811692132034 114.818 > 57 59 In 0.08031629141900 0.79405914051213 0.56811692132034 114.818 > 57 60 In 0.58031629141900 0.79405914051213 0.56811692132034 114.818 > 57 61 In 0.41968370858100 0.04405914051213 0.93188307867966 114.818 > 61 62 In 0.91968370858100 0.04405914051213 0.93188307867966 114.818 > 61 63 In 0.41968370858100 0.54405914051213 0.93188307867966 114.818 > 61 64 In 0.91968370858100 0.54405914051213 0.93188307867966 114.818 > 61 65 O 0.12662020621979 0.32357343680162 0.04077305069589 15.999 > 65 66 O 0.62662020621979 0.32357343680162 0.04077305069589 15.999 > 65 67 O 0.12662020621979 0.82357343680162 0.04077305069589 15.999 > 65 68 O 0.62662020621979 0.82357343680162 0.04077305069589 15.999 > 65 69 O 0.44662265815602 0.47714236070665 0.09856055133963 15.999 > 69 70 O 0.94662265815602 0.47714236070665 0.09856055133963 15.999 > 69 71 O 0.44662265815602 0.97714236070665 0.09856055133963 15.999 > 69 72 O 0.94662265815602 0.97714236070665 0.09856055133963 15.999 > 69 73 O 0.15093421871642 0.03006877224811 0.19456365627186 15.999 > 73 74 O 0.65093421871642 0.03006877224811 0.19456365627186 15.999 > 73 75 O 0.15093421871642 0.53006877224811 0.19456365627186 15.999 > 73 76 O 0.65093421871642 0.53006877224811 0.19456365627186 15.999 > 73 77 O 0.34906578128358 0.28006877224811 0.30543634372814 15.999 > 77 78 O 0.84906578128358 0.28006877224811 0.30543634372814 15.999 > 77 79 O 0.34906578128358 0.78006877224811 0.30543634372814 15.999 > 77 80 O 0.84906578128358 0.78006877224811 0.30543634372814 15.999 > 77 81 O 0.05337734184398 0.22714236070665 0.40143944866037 15.999 > 81 82 O 0.55337734184398 0.22714236070665 0.40143944866037 15.999 > 81 83 O 0.05337734184398 0.72714236070665 0.40143944866037 15.999 > 81 84 O 0.55337734184398 0.72714236070665 0.40143944866037 15.999 > 81 85 O 0.37337979378021 0.07357343680162 0.45922694930411 15.999 > 85 86 O 0.87337979378021 0.07357343680162 0.45922694930411 15.999 > 85 87 O 0.37337979378021 0.57357343680162 0.45922694930411 15.999 > 85 88 O 0.87337979378021 0.57357343680162 0.45922694930411 15.999 > 85 89 O 0.12662020621979 0.42642656319838 0.54077305069589 15.999 > 89 90 O 0.62662020621979 0.42642656319838 0.54077305069589 15.999 > 89 91 O 0.12662020621979 0.92642656319838 0.54077305069589 15.999 > 89 92 O 0.62662020621979 0.92642656319838 0.54077305069589 15.999 > 89 93 O 0.44662265815602 0.27285763929335 0.59856055133963 15.999 > 93 94 O 0.94662265815602 0.27285763929335 0.59856055133963 15.999 > 93 95 O 0.44662265815602 0.77285763929335 0.59856055133963 15.999 > 93 96 O 0.94662265815602 0.77285763929335 0.59856055133963 15.999 > 93 97 O 0.15093421871642 0.21993122775189 0.69456365627186 15.999 > 97 98 O 0.65093421871642 0.21993122775189 0.69456365627186 15.999 > 97 99 O 0.15093421871642 0.71993122775189 0.69456365627186 15.999 > 97 100 O 0.65093421871642 0.71993122775189 0.69456365627186 15.999 > 97 101 O 0.34906578128358 0.46993122775189 0.80543634372814 15.999 > 101 102 O 0.84906578128358 0.46993122775189 0.80543634372814 15.999 > 101 103 O 0.34906578128358 0.96993122775189 0.80543634372814 15.999 > 101 104 O 0.84906578128358 0.96993122775189 0.80543634372814 15.999 > 101 105 O 0.05337734184398 0.02285763929335 0.90143944866037 15.999 > 105 106 O 0.55337734184398 0.02285763929335 0.90143944866037 15.999 > 105 107 O 0.05337734184398 0.52285763929335 0.90143944866037 15.999 > 105 108 O 0.55337734184398 0.52285763929335 0.90143944866037 15.999 > 105 109 O 0.37337979378021 0.17642656319838 0.95922694930411 15.999 > 109 110 O 0.87337979378021 0.17642656319838 0.95922694930411 15.999 > 109 111 O 0.37337979378021 0.67642656319838 0.95922694930411 15.999 > 109 112 O 0.87337979378021 0.67642656319838 0.95922694930411 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2614045 0.0000000 0.0998711 0.0000000 3.3264574 0.0000000 0.0998686 0.0000000 3.3132612 -------------------------- Born effective charges -------------------------- 1 Rb 1.2306205 0.0605407 0.0164987 -0.0004852 1.1989013 -0.0125767 -0.0342992 -0.0243016 1.2117644 2 Rb 0.9879898 0.0002876 -0.0042379 0.0509821 1.2561774 0.0106871 -0.0103380 0.0514016 1.2353983 3 Rb 1.2815188 0.0572691 -0.0935906 0.0802669 1.0703342 0.0776774 -0.0129514 0.1038312 1.1815613 4 Rb 1.2815188 -0.0572691 -0.0935906 -0.0802669 1.0703342 -0.0776774 -0.0129514 -0.1038312 1.1815613 5 Rb 0.9879898 -0.0002876 -0.0042379 -0.0509821 1.2561774 -0.0106871 -0.0103380 -0.0514016 1.2353983 6 Rb 1.2306205 -0.0605407 0.0164987 0.0004852 1.1989013 0.0125767 -0.0342992 0.0243016 1.2117644 7 Rb 1.2306205 -0.0605407 0.0164987 0.0004852 1.1989013 0.0125767 -0.0342992 0.0243016 1.2117644 8 Rb 0.9879898 -0.0002876 -0.0042379 -0.0509821 1.2561774 -0.0106871 -0.0103380 -0.0514016 1.2353983 9 Rb 1.2815188 -0.0572691 -0.0935906 -0.0802669 1.0703342 -0.0776774 -0.0129514 -0.1038312 1.1815613 10 Rb 1.2815188 0.0572691 -0.0935906 0.0802669 1.0703342 0.0776774 -0.0129514 0.1038312 1.1815613 11 Rb 0.9879898 0.0002876 -0.0042379 0.0509821 1.2561774 0.0106871 -0.0103380 0.0514016 1.2353983 12 Rb 1.2306205 0.0605407 0.0164987 -0.0004852 1.1989013 -0.0125767 -0.0342992 -0.0243016 1.2117644 13 In 2.1954272 -0.3865611 0.5404580 -0.3813287 2.3303968 0.1128509 0.5186010 0.1422288 2.1566653 14 In 2.1954272 0.3865611 0.5404580 0.3813287 2.3303968 -0.1128509 0.5186010 -0.1422288 2.1566653 15 In 2.1954272 0.3865611 0.5404580 0.3813287 2.3303968 -0.1128509 0.5186010 -0.1422288 2.1566653 16 In 2.1954272 -0.3865611 0.5404580 -0.3813287 2.3303968 0.1128509 0.5186010 0.1422288 2.1566653 17 O -1.7094860 0.2888497 0.0260150 0.2941756 -2.3301550 -0.1257428 -0.0420196 -0.0827371 -1.7168098 18 O -2.0801397 0.1736216 -0.0567218 0.0777167 -1.6372413 0.2745678 -0.0238033 0.2231128 -2.0110526 19 O -1.9059306 -0.1900467 -0.4284214 -0.1671977 -1.8884133 -0.2000849 -0.3951895 -0.2391575 -2.0575269 20 O -1.9059306 0.1900467 -0.4284214 0.1671977 -1.8884133 0.2000849 -0.3951895 0.2391575 -2.0575269 21 O -2.0801397 -0.1736216 -0.0567218 -0.0777167 -1.6372413 -0.2745678 -0.0238033 -0.2231128 -2.0110526 22 O -1.7094860 -0.2888497 0.0260150 -0.2941756 -2.3301550 0.1257428 -0.0420196 0.0827371 -1.7168098 23 O -1.7094860 -0.2888497 0.0260150 -0.2941756 -2.3301550 0.1257428 -0.0420196 0.0827371 -1.7168098 24 O -2.0801397 -0.1736216 -0.0567218 -0.0777167 -1.6372413 -0.2745678 -0.0238033 -0.2231128 -2.0110526 25 O -1.9059306 0.1900467 -0.4284214 0.1671977 -1.8884133 0.2000849 -0.3951895 0.2391575 -2.0575269 26 O -1.9059306 -0.1900467 -0.4284214 -0.1671977 -1.8884133 -0.2000849 -0.3951895 -0.2391575 -2.0575269 27 O -2.0801397 0.1736216 -0.0567218 0.0777167 -1.6372413 0.2745678 -0.0238033 0.2231128 -2.0110526 28 O -1.7094860 0.2888497 0.0260150 0.2941756 -2.3301550 -0.1257428 -0.0420196 -0.0827371 -1.7168098 ---------------------------------------------------------------------------- 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] [-0.0007 0.0000 0.0100] [ 0.0007 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0007 0.0000 0.0100] [ 0.0007 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0007 0.0000 0.0100] [ 0.0007 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0007 0.0000 0.0100] [ 0.0007 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0007 0.0000 0.0100] [ 0.0007 0.0000 -0.0100] Computing fc3[ 69, 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] [-0.0007 0.0000 0.0100] [ 0.0007 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0007 0.0000 0.0100] [ 0.0007 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxz) 0.00000000 (xxz) 0.00000000 (xzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) 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 2026-01-09 04:03:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:03:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.748837570803064 0.000000000000000 0.000000000000000 b 0.000000000000000 7.110607030000001 0.000000000000000 c -0.839592461930920 0.000000000000000 11.350154708787397 Atomic positions (fractional): 1 Rb 0.64234005004566 0.67362261165867 0.07433367498659 85.468 2 Rb 0.05501088515663 0.37377777333172 0.15552452882055 85.468 3 Rb 0.63064292505866 0.19219947229329 0.19218016780142 85.468 4 Rb 0.36935707494134 0.69219947229329 0.30781983219858 85.468 5 Rb 0.94498911484337 0.87377777333172 0.34447547117945 85.468 6 Rb 0.35765994995434 0.17362261165867 0.42566632501341 85.468 7 Rb 0.64234005004566 0.82637738834133 0.57433367498659 85.468 8 Rb 0.05501088515663 0.12622222666828 0.65552452882055 85.468 9 Rb 0.63064292505866 0.30780052770671 0.69218016780142 85.468 10 Rb 0.36935707494134 0.80780052770671 0.80781983219858 85.468 11 Rb 0.94498911484337 0.62622222666828 0.84447547117945 85.468 12 Rb 0.35765994995434 0.32637738834133 0.92566632501341 85.468 13 In 0.16063258283801 0.91188171897573 0.06811692132034 114.818 14 In 0.83936741716199 0.41188171897573 0.43188307867966 114.818 15 In 0.16063258283801 0.58811828102427 0.56811692132034 114.818 16 In 0.83936741716199 0.08811828102427 0.93188307867966 114.818 17 O 0.25324041243959 0.64714687360325 0.04077305069589 15.999 18 O 0.89324531631204 0.95428472141330 0.09856055133963 15.999 19 O 0.30186843743284 0.06013754449622 0.19456365627186 15.999 20 O 0.69813156256716 0.56013754449622 0.30543634372814 15.999 21 O 0.10675468368796 0.45428472141330 0.40143944866037 15.999 22 O 0.74675958756041 0.14714687360325 0.45922694930411 15.999 23 O 0.25324041243959 0.85285312639675 0.54077305069589 15.999 24 O 0.89324531631204 0.54571527858670 0.59856055133963 15.999 25 O 0.30186843743284 0.43986245550378 0.69456365627186 15.999 26 O 0.69813156256716 0.93986245550378 0.80543634372814 15.999 27 O 0.10675468368796 0.04571527858670 0.90143944866037 15.999 28 O 0.74675958756041 0.35285312639675 0.95922694930411 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.497675141606129 0.000000000000000 0.000000000000000 b 0.000000000000000 14.221214060000001 0.000000000000000 c -0.839592461930920 0.000000000000000 11.350154708787397 Atomic positions (fractional): 1 Rb 0.32117002502283 0.33681130582933 0.07433367498659 85.468 > 1 2 Rb 0.82117002502283 0.33681130582933 0.07433367498659 85.468 > 1 3 Rb 0.32117002502283 0.83681130582933 0.07433367498659 85.468 > 1 4 Rb 0.82117002502283 0.83681130582933 0.07433367498659 85.468 > 1 5 Rb 0.02750544257832 0.18688888666586 0.15552452882055 85.468 > 5 6 Rb 0.52750544257831 0.18688888666586 0.15552452882055 85.468 > 5 7 Rb 0.02750544257832 0.68688888666586 0.15552452882055 85.468 > 5 8 Rb 0.52750544257831 0.68688888666586 0.15552452882055 85.468 > 5 9 Rb 0.31532146252933 0.09609973614665 0.19218016780142 85.468 > 9 10 Rb 0.81532146252933 0.09609973614665 0.19218016780142 85.468 > 9 11 Rb 0.31532146252933 0.59609973614665 0.19218016780142 85.468 > 9 12 Rb 0.81532146252933 0.59609973614665 0.19218016780142 85.468 > 9 13 Rb 0.18467853747067 0.34609973614665 0.30781983219858 85.468 > 13 14 Rb 0.68467853747067 0.34609973614665 0.30781983219858 85.468 > 13 15 Rb 0.18467853747067 0.84609973614665 0.30781983219858 85.468 > 13 16 Rb 0.68467853747067 0.84609973614665 0.30781983219858 85.468 > 13 17 Rb 0.47249455742169 0.43688888666586 0.34447547117945 85.468 > 17 18 Rb 0.97249455742169 0.43688888666586 0.34447547117945 85.468 > 17 19 Rb 0.47249455742169 0.93688888666586 0.34447547117945 85.468 > 17 20 Rb 0.97249455742169 0.93688888666586 0.34447547117945 85.468 > 17 21 Rb 0.17882997497717 0.08681130582933 0.42566632501341 85.468 > 21 22 Rb 0.67882997497717 0.08681130582933 0.42566632501341 85.468 > 21 23 Rb 0.17882997497717 0.58681130582933 0.42566632501341 85.468 > 21 24 Rb 0.67882997497717 0.58681130582933 0.42566632501341 85.468 > 21 25 Rb 0.32117002502283 0.41318869417067 0.57433367498659 85.468 > 25 26 Rb 0.82117002502283 0.41318869417067 0.57433367498659 85.468 > 25 27 Rb 0.32117002502283 0.91318869417067 0.57433367498659 85.468 > 25 28 Rb 0.82117002502283 0.91318869417067 0.57433367498659 85.468 > 25 29 Rb 0.02750544257832 0.06311111333414 0.65552452882055 85.468 > 29 30 Rb 0.52750544257831 0.06311111333414 0.65552452882055 85.468 > 29 31 Rb 0.02750544257832 0.56311111333414 0.65552452882055 85.468 > 29 32 Rb 0.52750544257831 0.56311111333414 0.65552452882055 85.468 > 29 33 Rb 0.31532146252933 0.15390026385335 0.69218016780142 85.468 > 33 34 Rb 0.81532146252933 0.15390026385335 0.69218016780142 85.468 > 33 35 Rb 0.31532146252933 0.65390026385335 0.69218016780142 85.468 > 33 36 Rb 0.81532146252933 0.65390026385335 0.69218016780142 85.468 > 33 37 Rb 0.18467853747067 0.40390026385335 0.80781983219858 85.468 > 37 38 Rb 0.68467853747067 0.40390026385335 0.80781983219858 85.468 > 37 39 Rb 0.18467853747067 0.90390026385335 0.80781983219858 85.468 > 37 40 Rb 0.68467853747067 0.90390026385335 0.80781983219858 85.468 > 37 41 Rb 0.47249455742169 0.31311111333414 0.84447547117945 85.468 > 41 42 Rb 0.97249455742169 0.31311111333414 0.84447547117945 85.468 > 41 43 Rb 0.47249455742169 0.81311111333414 0.84447547117945 85.468 > 41 44 Rb 0.97249455742169 0.81311111333414 0.84447547117945 85.468 > 41 45 Rb 0.17882997497717 0.16318869417067 0.92566632501341 85.468 > 45 46 Rb 0.67882997497717 0.16318869417067 0.92566632501341 85.468 > 45 47 Rb 0.17882997497717 0.66318869417067 0.92566632501341 85.468 > 45 48 Rb 0.67882997497717 0.66318869417067 0.92566632501341 85.468 > 45 49 In 0.08031629141900 0.45594085948787 0.06811692132034 114.818 > 49 50 In 0.58031629141900 0.45594085948787 0.06811692132034 114.818 > 49 51 In 0.08031629141900 0.95594085948787 0.06811692132034 114.818 > 49 52 In 0.58031629141900 0.95594085948787 0.06811692132034 114.818 > 49 53 In 0.41968370858100 0.20594085948787 0.43188307867966 114.818 > 53 54 In 0.91968370858100 0.20594085948787 0.43188307867966 114.818 > 53 55 In 0.41968370858100 0.70594085948787 0.43188307867966 114.818 > 53 56 In 0.91968370858100 0.70594085948787 0.43188307867966 114.818 > 53 57 In 0.08031629141900 0.29405914051213 0.56811692132034 114.818 > 57 58 In 0.58031629141900 0.29405914051213 0.56811692132034 114.818 > 57 59 In 0.08031629141900 0.79405914051213 0.56811692132034 114.818 > 57 60 In 0.58031629141900 0.79405914051213 0.56811692132034 114.818 > 57 61 In 0.41968370858100 0.04405914051213 0.93188307867966 114.818 > 61 62 In 0.91968370858100 0.04405914051213 0.93188307867966 114.818 > 61 63 In 0.41968370858100 0.54405914051213 0.93188307867966 114.818 > 61 64 In 0.91968370858100 0.54405914051213 0.93188307867966 114.818 > 61 65 O 0.12662020621979 0.32357343680162 0.04077305069589 15.999 > 65 66 O 0.62662020621979 0.32357343680162 0.04077305069589 15.999 > 65 67 O 0.12662020621979 0.82357343680162 0.04077305069589 15.999 > 65 68 O 0.62662020621979 0.82357343680162 0.04077305069589 15.999 > 65 69 O 0.44662265815602 0.47714236070665 0.09856055133963 15.999 > 69 70 O 0.94662265815602 0.47714236070665 0.09856055133963 15.999 > 69 71 O 0.44662265815602 0.97714236070665 0.09856055133963 15.999 > 69 72 O 0.94662265815602 0.97714236070665 0.09856055133963 15.999 > 69 73 O 0.15093421871642 0.03006877224811 0.19456365627186 15.999 > 73 74 O 0.65093421871642 0.03006877224811 0.19456365627186 15.999 > 73 75 O 0.15093421871642 0.53006877224811 0.19456365627186 15.999 > 73 76 O 0.65093421871642 0.53006877224811 0.19456365627186 15.999 > 73 77 O 0.34906578128358 0.28006877224811 0.30543634372814 15.999 > 77 78 O 0.84906578128358 0.28006877224811 0.30543634372814 15.999 > 77 79 O 0.34906578128358 0.78006877224811 0.30543634372814 15.999 > 77 80 O 0.84906578128358 0.78006877224811 0.30543634372814 15.999 > 77 81 O 0.05337734184398 0.22714236070665 0.40143944866037 15.999 > 81 82 O 0.55337734184398 0.22714236070665 0.40143944866037 15.999 > 81 83 O 0.05337734184398 0.72714236070665 0.40143944866037 15.999 > 81 84 O 0.55337734184398 0.72714236070665 0.40143944866037 15.999 > 81 85 O 0.37337979378021 0.07357343680162 0.45922694930411 15.999 > 85 86 O 0.87337979378021 0.07357343680162 0.45922694930411 15.999 > 85 87 O 0.37337979378021 0.57357343680162 0.45922694930411 15.999 > 85 88 O 0.87337979378021 0.57357343680162 0.45922694930411 15.999 > 85 89 O 0.12662020621979 0.42642656319838 0.54077305069589 15.999 > 89 90 O 0.62662020621979 0.42642656319838 0.54077305069589 15.999 > 89 91 O 0.12662020621979 0.92642656319838 0.54077305069589 15.999 > 89 92 O 0.62662020621979 0.92642656319838 0.54077305069589 15.999 > 89 93 O 0.44662265815602 0.27285763929335 0.59856055133963 15.999 > 93 94 O 0.94662265815602 0.27285763929335 0.59856055133963 15.999 > 93 95 O 0.44662265815602 0.77285763929335 0.59856055133963 15.999 > 93 96 O 0.94662265815602 0.77285763929335 0.59856055133963 15.999 > 93 97 O 0.15093421871642 0.21993122775189 0.69456365627186 15.999 > 97 98 O 0.65093421871642 0.21993122775189 0.69456365627186 15.999 > 97 99 O 0.15093421871642 0.71993122775189 0.69456365627186 15.999 > 97 100 O 0.65093421871642 0.71993122775189 0.69456365627186 15.999 > 97 101 O 0.34906578128358 0.46993122775189 0.80543634372814 15.999 > 101 102 O 0.84906578128358 0.46993122775189 0.80543634372814 15.999 > 101 103 O 0.34906578128358 0.96993122775189 0.80543634372814 15.999 > 101 104 O 0.84906578128358 0.96993122775189 0.80543634372814 15.999 > 101 105 O 0.05337734184398 0.02285763929335 0.90143944866037 15.999 > 105 106 O 0.55337734184398 0.02285763929335 0.90143944866037 15.999 > 105 107 O 0.05337734184398 0.52285763929335 0.90143944866037 15.999 > 105 108 O 0.55337734184398 0.52285763929335 0.90143944866037 15.999 > 105 109 O 0.37337979378021 0.17642656319838 0.95922694930411 15.999 > 109 110 O 0.87337979378021 0.17642656319838 0.95922694930411 15.999 > 109 111 O 0.37337979378021 0.67642656319838 0.95922694930411 15.999 > 109 112 O 0.87337979378021 0.67642656319838 0.95922694930411 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2614045 0.0000000 0.0998711 0.0000000 3.3264574 0.0000000 0.0998686 0.0000000 3.3132612 -------------------------- Born effective charges -------------------------- 1 Rb 1.2306205 0.0605407 0.0164987 -0.0004852 1.1989013 -0.0125767 -0.0342992 -0.0243016 1.2117644 2 Rb 0.9879898 0.0002876 -0.0042379 0.0509821 1.2561774 0.0106871 -0.0103380 0.0514016 1.2353983 3 Rb 1.2815188 0.0572691 -0.0935906 0.0802669 1.0703342 0.0776774 -0.0129514 0.1038312 1.1815613 4 Rb 1.2815188 -0.0572691 -0.0935906 -0.0802669 1.0703342 -0.0776774 -0.0129514 -0.1038312 1.1815613 5 Rb 0.9879898 -0.0002876 -0.0042379 -0.0509821 1.2561774 -0.0106871 -0.0103380 -0.0514016 1.2353983 6 Rb 1.2306205 -0.0605407 0.0164987 0.0004852 1.1989013 0.0125767 -0.0342992 0.0243016 1.2117644 7 Rb 1.2306205 -0.0605407 0.0164987 0.0004852 1.1989013 0.0125767 -0.0342992 0.0243016 1.2117644 8 Rb 0.9879898 -0.0002876 -0.0042379 -0.0509821 1.2561774 -0.0106871 -0.0103380 -0.0514016 1.2353983 9 Rb 1.2815188 -0.0572691 -0.0935906 -0.0802669 1.0703342 -0.0776774 -0.0129514 -0.1038312 1.1815613 10 Rb 1.2815188 0.0572691 -0.0935906 0.0802669 1.0703342 0.0776774 -0.0129514 0.1038312 1.1815613 11 Rb 0.9879898 0.0002876 -0.0042379 0.0509821 1.2561774 0.0106871 -0.0103380 0.0514016 1.2353983 12 Rb 1.2306205 0.0605407 0.0164987 -0.0004852 1.1989013 -0.0125767 -0.0342992 -0.0243016 1.2117644 13 In 2.1954272 -0.3865611 0.5404580 -0.3813287 2.3303968 0.1128509 0.5186010 0.1422288 2.1566653 14 In 2.1954272 0.3865611 0.5404580 0.3813287 2.3303968 -0.1128509 0.5186010 -0.1422288 2.1566653 15 In 2.1954272 0.3865611 0.5404580 0.3813287 2.3303968 -0.1128509 0.5186010 -0.1422288 2.1566653 16 In 2.1954272 -0.3865611 0.5404580 -0.3813287 2.3303968 0.1128509 0.5186010 0.1422288 2.1566653 17 O -1.7094860 0.2888497 0.0260150 0.2941756 -2.3301550 -0.1257428 -0.0420196 -0.0827371 -1.7168098 18 O -2.0801397 0.1736216 -0.0567218 0.0777167 -1.6372413 0.2745678 -0.0238033 0.2231128 -2.0110526 19 O -1.9059306 -0.1900467 -0.4284214 -0.1671977 -1.8884133 -0.2000849 -0.3951895 -0.2391575 -2.0575269 20 O -1.9059306 0.1900467 -0.4284214 0.1671977 -1.8884133 0.2000849 -0.3951895 0.2391575 -2.0575269 21 O -2.0801397 -0.1736216 -0.0567218 -0.0777167 -1.6372413 -0.2745678 -0.0238033 -0.2231128 -2.0110526 22 O -1.7094860 -0.2888497 0.0260150 -0.2941756 -2.3301550 0.1257428 -0.0420196 0.0827371 -1.7168098 23 O -1.7094860 -0.2888497 0.0260150 -0.2941756 -2.3301550 0.1257428 -0.0420196 0.0827371 -1.7168098 24 O -2.0801397 -0.1736216 -0.0567218 -0.0777167 -1.6372413 -0.2745678 -0.0238033 -0.2231128 -2.0110526 25 O -1.9059306 0.1900467 -0.4284214 0.1671977 -1.8884133 0.2000849 -0.3951895 0.2391575 -2.0575269 26 O -1.9059306 -0.1900467 -0.4284214 -0.1671977 -1.8884133 -0.2000849 -0.3951895 -0.2391575 -2.0575269 27 O -2.0801397 0.1736216 -0.0567218 0.0777167 -1.6372413 0.2745678 -0.0238033 0.2231128 -2.0110526 28 O -1.7094860 0.2888497 0.0260150 0.2941756 -2.3301550 -0.1257428 -0.0420196 -0.0827371 -1.7168098 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxz) 0.00000000 (xxz) 0.00000000 (xzx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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 ... [ 6 7 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.49, Number of G-points: 307, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.163 ( 0.000 0.000 0.000) 0.000 1.218 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.430 ( 0.000 0.000 0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.547 ( 0.000 0.000 0.000) 0.000 1.658 ( 0.000 0.000 0.000) 0.000 1.692 ( 0.000 0.000 0.000) 0.000 1.693 ( 0.000 0.000 0.000) 0.000 1.730 ( 0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 1.954 ( 0.000 0.000 0.000) 0.000 1.962 ( 0.000 0.000 0.000) 0.000 2.167 ( 0.000 0.000 0.000) 0.000 2.198 ( 0.000 0.000 0.000) 0.000 2.233 ( 0.000 0.000 0.000) 0.000 2.290 ( 0.000 0.000 0.000) 0.000 2.297 ( 0.000 0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.420 ( 0.000 0.000 0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 2.533 ( 0.000 0.000 0.000) 0.000 2.743 ( 0.000 0.000 0.000) 0.000 2.756 ( 0.000 0.000 0.000) 0.000 2.760 ( 0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 0.000) 0.000 2.937 ( 0.000 0.000 0.000) 0.000 2.979 ( 0.000 0.000 0.000) 0.000 3.032 ( 0.000 0.000 0.000) 0.000 3.039 ( 0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.052 ( 0.000 0.000 0.000) 0.000 3.216 ( 0.000 0.000 0.000) 0.000 3.290 ( 0.000 0.000 0.000) 0.000 3.356 ( 0.000 0.000 0.000) 0.000 3.381 ( 0.000 0.000 0.000) 0.000 3.503 ( 0.000 0.000 0.000) 0.000 3.597 ( 0.000 0.000 0.000) 0.000 3.597 ( 0.000 0.000 0.000) 0.000 3.605 ( 0.000 0.000 0.000) 0.000 3.683 ( 0.000 0.000 0.000) 0.000 3.824 ( 0.000 0.000 0.000) 0.000 4.358 ( 0.000 0.000 0.000) 0.000 4.460 ( 0.000 0.000 0.000) 0.000 4.504 ( 0.000 0.000 0.000) 0.000 4.507 ( 0.000 0.000 0.000) 0.000 4.728 ( 0.000 0.000 0.000) 0.000 4.998 ( 0.000 0.000 0.000) 0.000 5.339 ( 0.000 0.000 0.000) 0.000 5.363 ( 0.000 0.000 0.000) 0.000 5.369 ( 0.000 0.000 0.000) 0.000 5.540 ( 0.000 0.000 0.000) 0.000 5.779 ( 0.000 0.000 0.000) 0.000 5.798 ( 0.000 0.000 0.000) 0.000 5.909 ( 0.000 0.000 0.000) 0.000 6.107 ( 0.000 0.000 0.000) 0.000 6.186 ( 0.000 0.000 0.000) 0.000 6.263 ( 0.000 0.000 0.000) 0.000 6.792 ( 0.000 0.000 0.000) 0.000 6.849 ( 0.000 0.000 0.000) 0.000 6.995 ( 0.000 0.000 0.000) 0.000 7.288 ( 0.000 0.000 0.000) 0.000 7.582 ( 0.000 0.000 0.000) 0.000 7.786 ( 0.000 0.000 0.000) 0.000 12.024 ( 0.000 0.000 0.000) 0.000 12.037 ( 0.000 0.000 0.000) 0.000 12.296 ( 0.000 0.000 0.000) 0.000 12.319 ( 0.000 0.000 0.000) 0.000 13.236 ( 0.000 0.000 0.000) 0.000 13.576 ( 0.000 0.000 0.000) 0.000 14.025 ( 0.000 0.000 0.000) 0.000 14.207 ( 0.000 0.000 0.000) 0.000 15.430 ( 0.000 0.000 0.000) 0.000 15.478 ( 0.000 0.000 0.000) 0.000 15.675 ( 0.000 0.000 0.000) 0.000 15.885 ( 0.000 0.000 0.000) 0.000 16.590 ( 0.000 0.000 0.000) 0.000 16.621 ( 0.000 0.000 0.000) 0.000 16.875 ( 0.000 0.000 0.000) 0.000 16.892 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.275 ( 12.066 0.000 2.722) 12.369 0.414 ( 19.570 0.000 -3.388) 19.861 0.734 ( 31.835 0.000 11.978) 34.014 1.063 ( -8.818 0.000 2.025) 9.047 1.264 ( 8.189 0.000 -0.689) 8.218 1.306 ( -5.618 0.000 -1.940) 5.943 1.439 ( 0.022 0.000 -0.355) 0.356 1.484 ( -4.140 0.000 1.816) 4.521 1.571 ( -4.084 0.000 -7.892) 8.886 1.606 ( 1.133 0.000 -2.088) 2.376 1.675 ( -0.360 0.000 5.178) 5.191 1.698 ( -2.725 0.000 -0.508) 2.772 1.752 ( 0.798 0.000 5.123) 5.185 1.800 ( 7.733 0.000 -2.390) 8.094 1.889 ( -0.137 0.000 0.546) 0.563 1.973 ( 1.080 0.000 -2.626) 2.840 1.996 ( 4.647 0.000 -4.735) 6.635 2.168 ( 0.476 0.000 1.570) 1.640 2.187 ( -3.915 0.000 -1.316) 4.130 2.274 ( -0.309 0.000 0.147) 0.342 2.280 ( -2.009 0.000 -2.513) 3.218 2.327 ( 1.600 0.000 0.681) 1.739 2.392 ( 2.110 0.000 11.839) 12.025 2.485 ( -1.799 0.000 -0.803) 1.970 2.534 ( 0.294 0.000 1.641) 1.667 2.544 ( 2.789 0.000 1.983) 3.422 2.725 ( -5.126 0.000 4.305) 6.694 2.732 ( -6.183 0.000 1.808) 6.442 2.768 ( -4.109 0.000 -7.292) 8.370 2.793 ( -0.505 0.000 2.772) 2.817 2.836 ( -1.101 0.000 -15.725) 15.764 2.878 ( -4.776 0.000 -5.418) 7.223 2.978 ( -5.054 0.000 -0.674) 5.099 3.003 ( -1.759 0.000 4.210) 4.563 3.139 ( 3.323 0.000 8.040) 8.699 3.172 ( 4.176 0.000 -3.118) 5.212 3.249 ( -7.527 0.000 -3.214) 8.184 3.265 ( 3.168 0.000 -1.840) 3.664 3.323 ( 4.124 0.000 7.266) 8.355 3.420 ( -0.554 0.000 -0.363) 0.662 3.536 ( 0.739 0.000 -4.945) 5.000 3.555 ( -5.481 0.000 2.169) 5.895 3.557 ( -1.097 0.000 0.385) 1.163 3.733 ( 6.037 0.000 1.195) 6.154 3.754 ( 1.591 0.000 4.787) 5.045 3.841 ( 2.755 0.000 -0.895) 2.897 4.346 ( -0.440 0.000 0.890) 0.993 4.438 ( -4.685 0.000 -0.822) 4.757 4.507 ( 3.482 0.000 1.265) 3.705 4.577 ( 4.365 0.000 2.348) 4.957 4.735 ( 0.545 0.000 0.174) 0.572 5.005 ( 0.392 0.000 0.830) 0.918 5.244 ( -8.125 0.000 1.749) 8.311 5.260 ( -6.683 0.000 -1.629) 6.879 5.310 ( -5.226 0.000 -4.978) 7.218 5.502 ( -7.157 0.000 -6.128) 9.422 5.599 ( -3.007 0.000 5.067) 5.892 5.840 ( 1.380 0.000 4.012) 4.243 6.022 ( -11.720 0.000 -0.574) 11.734 6.155 ( 12.134 0.000 5.056) 13.146 6.375 ( 1.136 0.000 3.801) 3.967 6.545 ( -5.528 0.000 -11.743) 12.979 7.000 ( 4.909 0.000 3.327) 5.930 7.122 ( -8.098 0.000 -0.409) 8.109 7.122 ( 8.397 0.000 1.770) 8.581 7.439 ( 4.578 0.000 12.162) 12.995 7.837 ( 3.782 0.000 2.797) 4.704 7.931 ( 3.630 0.000 -23.315) 23.596 12.012 ( -1.202 0.000 -0.219) 1.221 12.028 ( 0.405 0.000 -0.238) 0.470 12.400 ( 5.769 0.000 1.190) 5.891 12.420 ( 0.656 0.000 -17.769) 17.781 13.533 ( -2.970 0.000 -2.700) 4.014 14.036 ( 0.969 0.000 -0.183) 0.986 14.247 ( 3.050 0.000 0.817) 3.157 14.401 ( -1.103 0.000 15.894) 15.932 15.436 ( 0.447 0.000 0.953) 1.053 15.477 ( -0.105 0.000 0.549) 0.559 15.677 ( 0.112 0.000 0.365) 0.382 15.873 ( -0.860 0.000 -0.638) 1.071 16.567 ( -1.988 0.000 2.404) 3.120 16.836 ( -2.671 0.000 1.593) 3.110 16.910 ( 1.629 0.000 -3.306) 3.685 16.996 ( 0.487 0.000 22.294) 22.299 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 8.875 0.000 2.164) 9.135 0.822 ( 18.328 0.000 -1.011) 18.356 0.912 ( -5.088 0.000 -1.859) 5.417 1.184 ( -3.826 0.000 -3.128) 4.941 1.305 ( 12.435 0.000 2.984) 12.788 1.379 ( -6.799 0.000 10.431) 12.451 1.409 ( 1.959 0.000 1.058) 2.226 1.438 ( -0.943 0.000 0.270) 0.981 1.520 ( -2.670 0.000 -5.582) 6.188 1.547 ( 5.775 0.000 -5.748) 8.148 1.646 ( 4.911 0.000 -0.469) 4.934 1.730 ( 0.544 0.000 5.602) 5.628 1.763 ( 0.103 0.000 3.468) 3.470 1.875 ( 1.088 0.000 -2.816) 3.019 1.951 ( 4.112 0.000 -3.512) 5.407 1.995 ( 1.287 0.000 -4.218) 4.410 2.056 ( -6.937 0.000 1.653) 7.131 2.151 ( 8.513 0.000 -3.512) 9.209 2.209 ( 2.192 0.000 5.451) 5.875 2.222 ( -6.961 0.000 3.371) 7.734 2.291 ( 3.115 0.000 -0.982) 3.266 2.359 ( 0.760 0.000 0.841) 1.134 2.413 ( 0.345 0.000 4.972) 4.984 2.459 ( -0.427 0.000 -0.893) 0.990 2.522 ( 0.059 0.000 1.856) 1.857 2.546 ( -2.689 0.000 3.421) 4.351 2.563 ( -7.796 0.000 -0.465) 7.810 2.624 ( -3.090 0.000 -5.397) 6.219 2.711 ( -9.254 0.000 -5.205) 10.618 2.748 ( 0.645 0.000 1.427) 1.566 2.801 ( -2.604 0.000 0.147) 2.608 2.855 ( 4.419 0.000 -0.904) 4.510 2.880 ( -2.241 0.000 -5.195) 5.658 2.941 ( -4.226 0.000 0.826) 4.306 3.103 ( -3.373 0.000 -3.087) 4.573 3.203 ( -0.331 0.000 4.140) 4.153 3.209 ( 3.295 0.000 -3.477) 4.790 3.297 ( 0.115 0.000 0.277) 0.300 3.380 ( -4.583 0.000 -6.705) 8.122 3.457 ( 5.187 0.000 6.953) 8.675 3.457 ( -1.426 0.000 -0.152) 1.434 3.548 ( 0.440 0.000 0.039) 0.442 3.561 ( 0.309 0.000 0.282) 0.418 3.755 ( -1.080 0.000 6.113) 6.207 3.839 ( 3.377 0.000 0.060) 3.377 3.918 ( 3.150 0.000 -0.312) 3.166 4.334 ( -3.964 0.000 -0.317) 3.977 4.362 ( 1.818 0.000 1.560) 2.396 4.584 ( 2.897 0.000 1.450) 3.239 4.660 ( 1.443 0.000 1.716) 2.242 4.760 ( 2.176 0.000 0.373) 2.208 5.001 ( -0.923 0.000 -0.393) 1.003 5.091 ( -5.885 0.000 0.648) 5.921 5.112 ( -4.516 0.000 -1.809) 4.865 5.199 ( -2.572 0.000 -2.337) 3.475 5.319 ( -7.459 0.000 -4.458) 8.690 5.605 ( 0.635 0.000 3.758) 3.811 5.779 ( -9.177 0.000 -0.297) 9.181 5.879 ( 1.442 0.000 2.331) 2.741 6.137 ( -12.669 0.000 -3.726) 13.206 6.374 ( 7.099 0.000 3.072) 7.735 6.679 ( 8.350 0.000 -2.959) 8.858 6.970 ( -5.267 0.000 -2.634) 5.889 7.080 ( 2.206 0.000 1.411) 2.619 7.271 ( 4.821 0.000 0.883) 4.901 7.532 ( 2.646 0.000 5.712) 6.295 7.918 ( 2.695 0.000 2.808) 3.892 7.971 ( 2.090 0.000 -8.394) 8.650 12.005 ( 0.320 0.000 -0.068) 0.327 12.038 ( 0.410 0.000 -0.233) 0.472 12.405 ( -0.234 0.000 -5.623) 5.628 12.510 ( 3.583 0.000 1.320) 3.819 13.475 ( -1.604 0.000 -2.664) 3.110 14.059 ( 0.966 0.000 -0.180) 0.983 14.313 ( 2.460 0.000 0.655) 2.546 14.403 ( -0.292 0.000 4.930) 4.939 15.450 ( 0.697 0.000 -0.201) 0.725 15.474 ( -0.291 0.000 0.835) 0.884 15.680 ( 0.027 0.000 0.280) 0.281 15.854 ( -0.646 0.000 -0.470) 0.799 16.529 ( -1.526 0.000 1.533) 2.163 16.788 ( -1.743 0.000 -0.016) 1.743 16.937 ( 1.117 0.000 -2.456) 2.698 17.035 ( 0.761 0.000 7.557) 7.596 ======================= Grid point 3 (4/56) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 0.000 0.000 0.000) 0.000 0.850 ( 0.000 0.000 0.000) 0.000 1.128 ( 0.000 0.000 -0.000) 0.000 1.155 ( -0.000 0.000 0.000) 0.000 1.270 ( 0.000 0.000 -0.000) 0.000 1.285 ( 0.000 0.000 -0.000) 0.000 1.340 ( 0.000 0.000 0.000) 0.000 1.477 ( 0.000 0.000 0.000) 0.000 1.492 ( -0.000 0.000 -0.000) 0.000 1.640 ( 0.000 0.000 -0.000) 0.000 1.727 ( 0.000 0.000 -0.000) 0.000 1.797 ( -0.000 0.000 0.000) 0.000 1.802 ( 0.000 0.000 -0.000) 0.000 1.903 ( 0.000 0.000 0.000) 0.000 1.987 ( 0.000 0.000 -0.000) 0.000 2.020 ( 0.000 0.000 -0.000) 0.000 2.031 ( 0.000 0.000 0.000) 0.000 2.070 ( 0.000 0.000 -0.000) 0.000 2.231 ( 0.000 0.000 0.000) 0.000 2.266 ( 0.000 0.000 -0.000) 0.000 2.347 ( 0.000 0.000 -0.000) 0.000 2.374 ( 0.000 0.000 0.000) 0.000 2.426 ( 0.000 0.000 0.000) 0.000 2.448 ( 0.000 0.000 0.000) 0.000 2.453 ( 0.000 0.000 0.000) 0.000 2.518 ( -0.000 0.000 -0.000) 0.000 2.521 ( 0.000 0.000 0.000) 0.000 2.550 ( 0.000 0.000 0.000) 0.000 2.576 ( 0.000 0.000 -0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 2.773 ( 0.000 0.000 -0.000) 0.000 2.845 ( 0.000 0.000 0.000) 0.000 2.911 ( 0.000 0.000 0.000) 0.000 2.926 ( 0.000 0.000 -0.000) 0.000 3.071 ( 0.000 0.000 0.000) 0.000 3.234 ( -0.000 0.000 -0.000) 0.000 3.256 ( -0.000 0.000 0.000) 0.000 3.268 ( 0.000 0.000 0.000) 0.000 3.287 ( 0.000 0.000 -0.000) 0.000 3.451 ( 0.000 0.000 -0.000) 0.000 3.534 ( 0.000 0.000 -0.000) 0.000 3.551 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 0.000 -0.000) 0.000 3.744 ( 0.000 0.000 0.000) 0.000 3.875 ( 0.000 0.000 0.000) 0.000 3.954 ( 0.000 0.000 0.000) 0.000 4.290 ( 0.000 0.000 0.000) 0.000 4.396 ( 0.000 0.000 0.000) 0.000 4.617 ( 0.000 0.000 -0.000) 0.000 4.660 ( 0.000 0.000 0.000) 0.000 4.793 ( 0.000 0.000 0.000) 0.000 4.988 ( 0.000 0.000 0.000) 0.000 5.015 ( 0.000 0.000 -0.000) 0.000 5.092 ( 0.000 0.000 0.000) 0.000 5.187 ( 0.000 0.000 0.000) 0.000 5.205 ( 0.000 0.000 -0.000) 0.000 5.616 ( 0.000 0.000 -0.000) 0.000 5.674 ( 0.000 0.000 -0.000) 0.000 5.898 ( 0.000 0.000 0.000) 0.000 5.977 ( 0.000 0.000 0.000) 0.000 6.455 ( 0.000 0.000 -0.000) 0.000 6.773 ( 0.000 0.000 -0.000) 0.000 6.908 ( 0.000 0.000 0.000) 0.000 7.104 ( 0.000 0.000 -0.000) 0.000 7.325 ( 0.000 0.000 -0.000) 0.000 7.566 ( 0.000 0.000 0.000) 0.000 7.950 ( 0.000 0.000 0.000) 0.000 7.987 ( 0.000 0.000 -0.000) 0.000 12.011 ( 0.000 0.000 0.000) 0.000 12.042 ( 0.000 0.000 0.000) 0.000 12.397 ( 0.000 0.000 -0.000) 0.000 12.549 ( 0.000 0.000 -0.000) 0.000 13.457 ( 0.000 0.000 -0.000) 0.000 14.070 ( 0.000 0.000 -0.000) 0.000 14.341 ( 0.000 0.000 -0.000) 0.000 14.404 ( 0.000 0.000 0.000) 0.000 15.461 ( -0.000 0.000 0.000) 0.000 15.469 ( 0.000 0.000 -0.000) 0.000 15.680 ( 0.000 0.000 -0.000) 0.000 15.847 ( 0.000 0.000 0.000) 0.000 16.513 ( 0.000 0.000 -0.000) 0.000 16.768 ( 0.000 0.000 0.000) 0.000 16.947 ( 0.000 0.000 -0.000) 0.000 17.049 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 7 (5/56) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.254 ( 0.000 13.724 0.000) 13.724 0.379 ( 0.000 18.082 0.000) 18.082 0.644 ( 0.000 30.920 0.000) 30.920 1.216 ( 0.000 4.600 0.000) 4.600 1.260 ( 0.000 3.497 0.000) 3.497 1.394 ( 0.000 1.272 0.000) 1.272 1.453 ( 0.000 3.773 0.000) 3.773 1.536 ( 0.000 -7.841 0.000) 7.841 1.583 ( 0.000 6.726 0.000) 6.726 1.615 ( 0.000 0.524 0.000) 0.524 1.643 ( 0.000 -0.565 0.000) 0.565 1.711 ( 0.000 -3.334 0.000) 3.334 1.768 ( 0.000 3.871 0.000) 3.871 1.791 ( 0.000 3.927 0.000) 3.927 1.865 ( 0.000 -1.683 0.000) 1.683 1.972 ( 0.000 -0.270 0.000) 0.270 2.053 ( 0.000 4.420 0.000) 4.420 2.130 ( 0.000 -4.776 0.000) 4.776 2.170 ( 0.000 -1.294 0.000) 1.294 2.271 ( 0.000 2.276 0.000) 2.276 2.316 ( 0.000 1.448 0.000) 1.448 2.354 ( 0.000 4.289 0.000) 4.289 2.390 ( 0.000 -1.751 0.000) 1.751 2.414 ( 0.000 1.283 0.000) 1.283 2.529 ( 0.000 1.644 0.000) 1.644 2.547 ( 0.000 1.094 0.000) 1.094 2.601 ( 0.000 -9.665 0.000) 9.665 2.759 ( 0.000 -2.210 0.000) 2.210 2.768 ( 0.000 0.265 0.000) 0.265 2.861 ( 0.000 -5.964 0.000) 5.964 2.877 ( 0.000 0.800 0.000) 0.800 2.977 ( 0.000 -1.540 0.000) 1.540 2.998 ( 0.000 -1.105 0.000) 1.105 3.022 ( 0.000 -2.369 0.000) 2.369 3.076 ( 0.000 2.169 0.000) 2.169 3.116 ( 0.000 1.781 0.000) 1.781 3.170 ( 0.000 -3.853 0.000) 3.853 3.263 ( 0.000 0.283 0.000) 0.283 3.383 ( 0.000 -5.007 0.000) 5.007 3.386 ( 0.000 2.656 0.000) 2.656 3.496 ( 0.000 5.030 0.000) 5.030 3.552 ( 0.000 -2.849 0.000) 2.849 3.590 ( 0.000 -0.772 0.000) 0.772 3.718 ( 0.000 1.594 0.000) 1.594 3.731 ( 0.000 2.696 0.000) 2.696 4.151 ( 0.000 -1.789 0.000) 1.789 4.341 ( 0.000 -6.596 0.000) 6.596 4.468 ( 0.000 -3.745 0.000) 3.745 4.513 ( 0.000 -6.834 0.000) 6.834 4.569 ( 0.000 0.965 0.000) 0.965 4.768 ( 0.000 1.791 0.000) 1.791 4.939 ( 0.000 -4.987 0.000) 4.987 5.337 ( 0.000 0.122 0.000) 0.122 5.368 ( 0.000 -0.216 0.000) 0.216 5.431 ( 0.000 5.345 0.000) 5.345 5.538 ( 0.000 0.159 0.000) 0.159 5.772 ( 0.000 -0.844 0.000) 0.844 5.822 ( 0.000 1.715 0.000) 1.715 5.900 ( 0.000 0.448 0.000) 0.448 6.071 ( 0.000 -1.204 0.000) 1.204 6.320 ( 0.000 3.635 0.000) 3.635 6.321 ( 0.000 1.150 0.000) 1.150 6.834 ( 0.000 -1.993 0.000) 1.993 6.975 ( 0.000 -0.211 0.000) 0.211 7.101 ( 0.000 -6.071 0.000) 6.071 7.351 ( 0.000 3.341 0.000) 3.341 7.689 ( 0.000 9.342 0.000) 9.342 8.509 ( 0.000 -2.806 0.000) 2.806 12.017 ( 0.000 -0.614 0.000) 0.614 12.021 ( 0.000 -1.355 0.000) 1.355 12.303 ( 0.000 0.533 0.000) 0.533 12.332 ( 0.000 -0.961 0.000) 0.961 13.233 ( 0.000 -0.103 0.000) 0.103 13.826 ( 0.000 -7.564 0.000) 7.564 14.042 ( 0.000 1.494 0.000) 1.494 14.200 ( 0.000 -0.651 0.000) 0.651 15.461 ( 0.000 2.888 0.000) 2.888 15.516 ( 0.000 3.377 0.000) 3.377 15.929 ( 0.000 4.239 0.000) 4.239 16.375 ( 0.000 -1.031 0.000) 1.031 16.616 ( 0.000 -0.393 0.000) 0.393 16.845 ( 0.000 -2.858 0.000) 2.858 16.906 ( 0.000 1.241 0.000) 1.241 16.991 ( 0.000 -0.378 0.000) 0.378 ======================= Grid point 8 (6/56) ======================= q-point: ( 0.17 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 11.507 9.597 1.072) 15.022 0.549 ( 13.656 11.920 -1.059) 18.157 0.898 ( 17.453 15.775 5.329) 24.122 1.090 ( -8.498 2.323 3.925) 9.644 1.297 ( 6.928 3.171 -0.145) 7.621 1.395 ( -1.560 6.612 -1.469) 6.950 1.494 ( -2.558 2.249 2.148) 4.027 1.508 ( -2.779 3.236 3.305) 5.396 1.533 ( -1.043 -0.194 -4.460) 4.584 1.626 ( 0.454 1.079 -6.410) 6.516 1.669 ( 2.350 1.503 -2.250) 3.583 1.726 ( -1.238 0.032 1.963) 2.321 1.784 ( 2.613 2.394 0.157) 3.547 1.812 ( 4.499 0.643 -2.812) 5.344 1.900 ( 1.460 0.141 4.848) 5.065 1.956 ( -0.894 -0.052 2.482) 2.639 2.034 ( 1.591 2.791 -3.646) 4.859 2.091 ( -0.289 -4.423 -2.712) 5.196 2.212 ( -5.865 1.812 -2.326) 6.564 2.248 ( 2.566 -2.766 3.902) 5.428 2.290 ( 0.404 0.583 -1.009) 1.233 2.342 ( -1.344 3.332 -0.218) 3.599 2.404 ( 2.495 -0.808 4.339) 5.070 2.445 ( 0.284 -2.334 2.110) 3.159 2.540 ( -1.865 0.545 1.977) 2.772 2.547 ( 0.863 -0.324 -0.742) 1.183 2.611 ( -3.038 -6.807 -2.331) 7.810 2.712 ( -5.353 -2.240 6.694) 8.859 2.751 ( -2.764 -2.186 1.651) 3.892 2.786 ( 2.051 -0.001 -3.694) 4.225 2.864 ( -4.782 -0.357 -8.510) 9.769 2.902 ( -2.858 1.188 -6.480) 7.181 2.958 ( 0.120 -3.070 2.148) 3.749 3.000 ( -3.216 0.179 -1.560) 3.579 3.156 ( 0.972 0.514 -1.627) 1.963 3.175 ( 0.065 -3.992 -0.865) 4.085 3.203 ( 3.889 3.895 6.002) 8.144 3.264 ( 1.311 -1.057 -1.849) 2.501 3.361 ( -1.221 2.508 2.635) 3.837 3.415 ( -0.977 0.786 -0.042) 1.255 3.450 ( 2.177 -5.710 -1.537) 6.301 3.526 ( -2.570 -0.185 1.416) 2.940 3.621 ( -4.414 2.931 2.203) 5.739 3.669 ( 4.698 -2.937 1.078) 5.644 3.775 ( 0.646 -0.010 2.954) 3.024 4.008 ( -6.862 5.636 -3.282) 9.467 4.316 ( -2.996 -4.181 1.844) 5.465 4.379 ( -1.386 -2.387 0.137) 2.763 4.516 ( 3.197 -2.642 0.371) 4.164 4.572 ( 1.039 0.018 2.381) 2.598 4.751 ( -0.484 1.187 -1.320) 1.840 4.960 ( 0.317 -4.312 1.549) 4.593 5.248 ( -6.923 -0.676 -2.219) 7.302 5.296 ( -6.840 3.808 2.227) 8.139 5.340 ( -5.400 2.382 -5.119) 7.813 5.496 ( -7.255 0.285 -4.723) 8.662 5.620 ( -1.999 1.857 4.786) 5.509 5.832 ( 0.932 -0.160 3.067) 3.210 6.000 ( -5.572 -1.663 1.272) 5.952 6.202 ( 4.863 3.637 2.372) 6.520 6.399 ( -0.129 -6.293 1.296) 6.426 6.434 ( 10.830 -1.613 -0.357) 10.955 6.735 ( 1.252 -8.315 -8.476) 11.939 7.100 ( -2.886 -5.018 -1.510) 5.982 7.104 ( 7.731 -0.399 1.904) 7.972 7.519 ( 10.244 1.379 9.500) 14.039 7.699 ( 1.788 6.491 -3.127) 7.424 8.308 ( -8.564 10.707 -6.785) 15.297 12.003 ( -0.821 -0.800 -0.216) 1.166 12.012 ( 0.262 -1.125 -0.527) 1.269 12.368 ( 4.307 -1.027 -1.505) 4.676 12.435 ( 4.380 -0.488 -7.559) 8.750 13.438 ( 5.770 -7.373 1.838) 9.541 13.891 ( 6.628 -19.789 9.577) 22.962 14.052 ( 0.982 1.525 -0.271) 1.833 14.269 ( 4.706 -2.136 -0.101) 5.169 15.466 ( 0.385 2.679 0.223) 2.715 15.508 ( -0.600 3.125 0.167) 3.186 15.914 ( -1.206 4.068 -0.845) 4.326 16.093 ( -14.805 16.117 -5.516) 22.569 16.567 ( -2.250 0.132 1.474) 2.693 16.808 ( -2.645 -2.652 1.621) 4.081 16.916 ( 1.308 0.658 -2.347) 2.766 17.011 ( 0.712 0.722 13.663) 13.701 ======================= Grid point 9 (7/56) ======================= q-point: ( 0.33 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 8.625 11.555 1.595) 14.507 0.873 ( 11.578 4.217 -1.973) 12.479 0.946 ( 0.479 3.943 -0.960) 4.086 1.166 ( 2.120 0.916 1.966) 3.032 1.377 ( -4.427 1.615 6.595) 8.106 1.403 ( -4.019 3.676 -2.273) 5.902 1.414 ( 2.461 3.064 -1.136) 4.091 1.483 ( -0.700 4.209 1.286) 4.456 1.562 ( 3.699 3.577 -2.406) 5.680 1.590 ( -0.499 2.390 -4.087) 4.760 1.695 ( -1.670 -0.441 3.658) 4.046 1.707 ( 8.802 5.926 -2.930) 11.009 1.862 ( 1.297 -1.277 -2.220) 2.870 1.869 ( 0.514 6.283 4.414) 7.696 1.947 ( 4.763 0.752 -1.910) 5.186 2.004 ( 1.701 -0.511 0.883) 1.983 2.065 ( -4.779 0.601 0.716) 4.870 2.104 ( 3.099 -3.057 -3.649) 5.681 2.153 ( 5.116 -0.088 1.202) 5.256 2.261 ( -2.281 0.103 2.107) 3.107 2.298 ( 0.337 -0.305 -0.084) 0.462 2.347 ( -0.868 0.408 3.751) 3.871 2.418 ( -0.311 -2.323 1.003) 2.549 2.458 ( -1.977 -4.978 3.209) 6.244 2.473 ( 1.292 1.952 -0.508) 2.395 2.515 ( -2.849 -2.870 2.599) 4.807 2.537 ( -1.354 -0.442 -1.106) 1.804 2.624 ( -7.229 -3.483 -1.439) 8.153 2.704 ( 0.020 0.582 -0.766) 0.963 2.741 ( -5.682 0.317 -0.131) 5.692 2.822 ( -4.359 1.266 -2.936) 5.406 2.854 ( 3.437 -0.258 -0.763) 3.530 2.902 ( -3.679 2.244 -5.267) 6.805 2.968 ( 1.025 0.805 0.723) 1.490 3.066 ( -4.923 -2.549 -3.611) 6.616 3.192 ( -1.090 -0.832 3.375) 3.643 3.216 ( 2.052 0.441 -3.515) 4.094 3.304 ( -0.109 -1.261 -2.239) 2.573 3.351 ( -3.074 -0.160 -1.992) 3.667 3.426 ( 2.603 -1.175 1.675) 3.311 3.496 ( 0.783 -1.109 -0.775) 1.563 3.498 ( 1.671 -0.815 3.614) 4.064 3.566 ( -1.670 -0.163 0.960) 1.934 3.743 ( -0.897 -1.350 6.477) 6.676 3.796 ( 3.496 -3.281 0.010) 4.795 3.937 ( -0.996 0.354 -1.053) 1.492 4.284 ( -0.702 -3.166 0.877) 3.359 4.357 ( -0.531 -1.975 0.765) 2.184 4.565 ( 1.682 -2.170 0.583) 2.807 4.625 ( 1.000 -2.538 1.610) 3.167 4.749 ( 1.080 -1.286 -0.353) 1.716 4.953 ( -0.943 -4.736 0.401) 4.846 5.108 ( -3.650 0.758 -2.638) 4.567 5.148 ( -5.677 4.694 0.748) 7.404 5.243 ( -3.032 3.413 -1.991) 4.981 5.315 ( -7.049 -0.358 -3.215) 7.756 5.641 ( 1.275 3.210 2.909) 4.516 5.795 ( -7.183 1.538 -0.780) 7.387 5.876 ( 0.758 0.049 3.152) 3.242 6.140 ( -10.497 -0.846 -1.042) 10.582 6.414 ( 4.793 4.055 0.442) 6.294 6.657 ( 8.021 -2.472 -2.026) 8.634 6.834 ( 4.673 -11.597 -0.600) 12.518 7.010 ( -3.671 -3.615 -1.430) 5.347 7.243 ( 4.202 -0.356 0.280) 4.226 7.680 ( 3.540 9.791 7.377) 12.759 7.770 ( 4.251 -3.739 -2.759) 6.297 8.198 ( -2.147 10.036 -3.490) 10.840 12.001 ( 0.452 -0.337 -0.092) 0.571 12.022 ( 0.525 -1.239 -0.368) 1.396 12.413 ( 0.610 0.857 -3.363) 3.524 12.511 ( 3.073 -0.338 0.091) 3.093 13.455 ( -0.872 -1.947 -2.178) 3.049 14.046 ( 4.960 -21.407 3.923) 22.322 14.077 ( 0.977 1.502 1.345) 2.240 14.352 ( 2.640 -2.498 0.056) 3.635 15.477 ( 0.585 2.372 0.264) 2.457 15.497 ( -0.418 2.511 0.112) 2.548 15.871 ( -3.636 10.064 -1.224) 10.771 15.897 ( -2.729 6.755 -0.569) 7.308 16.530 ( -1.388 0.128 1.368) 1.954 16.759 ( -1.789 -2.633 0.296) 3.197 16.942 ( 1.182 0.466 -2.176) 2.520 17.045 ( 0.705 0.655 6.124) 6.199 ======================= Grid point 10 (8/56) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 0.000 12.514 -0.000) 12.514 0.869 ( -0.000 2.264 0.000) 2.264 1.176 ( -0.000 2.977 -0.000) 2.977 1.210 ( -0.000 4.893 -0.000) 4.893 1.238 ( 0.000 -0.811 0.000) 0.811 1.355 ( -0.000 2.627 -0.000) 2.627 1.359 ( 0.000 4.623 0.000) 4.623 1.427 ( -0.000 1.210 0.000) 1.210 1.615 ( -0.000 6.164 0.000) 6.164 1.644 ( -0.000 -0.644 0.000) 0.644 1.700 ( 0.000 -1.014 -0.000) 1.014 1.842 ( -0.000 3.609 0.000) 3.609 1.850 ( 0.000 3.485 -0.000) 3.485 1.906 ( -0.000 0.225 -0.000) 0.225 1.974 ( 0.000 0.682 -0.000) 0.682 2.028 ( -0.000 -0.113 0.000) 0.113 2.071 ( -0.000 3.915 -0.000) 3.915 2.095 ( 0.000 1.324 0.000) 1.324 2.189 ( 0.000 -4.070 0.000) 4.070 2.283 ( 0.000 1.183 -0.000) 1.183 2.298 ( -0.000 -2.964 0.000) 2.964 2.357 ( -0.000 -1.751 -0.000) 1.751 2.416 ( 0.000 -5.818 0.000) 5.818 2.431 ( 0.000 -2.443 -0.000) 2.443 2.467 ( 0.000 -0.992 0.000) 0.992 2.470 ( -0.000 3.218 -0.000) 3.218 2.520 ( 0.000 2.946 0.000) 2.946 2.588 ( 0.000 1.224 0.000) 1.224 2.599 ( -0.000 0.438 -0.000) 0.438 2.709 ( -0.000 -0.578 -0.000) 0.578 2.772 ( -0.000 -0.095 -0.000) 0.095 2.807 ( 0.000 0.572 0.000) 0.572 2.930 ( 0.000 -0.043 -0.000) 0.043 3.002 ( -0.000 0.023 0.000) 0.023 3.012 ( 0.000 -1.300 0.000) 1.300 3.214 ( -0.000 -1.464 -0.000) 1.464 3.218 ( 0.000 -4.474 0.000) 4.474 3.248 ( 0.000 -0.363 0.000) 0.363 3.319 ( 0.000 2.747 -0.000) 2.747 3.467 ( -0.000 0.793 -0.000) 0.793 3.513 ( 0.000 -3.408 -0.000) 3.408 3.515 ( 0.000 -3.555 0.000) 3.555 3.551 ( -0.000 1.991 -0.000) 1.991 3.725 ( 0.000 -0.979 -0.000) 0.979 3.848 ( 0.000 -3.096 -0.000) 3.096 3.924 ( -0.000 -2.984 0.000) 2.984 4.275 ( 0.000 -1.564 -0.000) 1.564 4.362 ( 0.000 -3.042 0.000) 3.042 4.587 ( -0.000 -2.619 0.000) 2.619 4.615 ( 0.000 -3.390 0.000) 3.390 4.773 ( 0.000 -2.301 0.000) 2.301 4.938 ( 0.000 -4.985 -0.000) 4.985 5.083 ( 0.000 5.496 0.000) 5.496 5.120 ( 0.000 2.750 0.000) 2.750 5.148 ( -0.000 0.169 -0.000) 0.169 5.253 ( 0.000 1.447 -0.000) 1.447 5.640 ( 0.000 1.614 -0.000) 1.614 5.737 ( -0.000 5.790 -0.000) 5.790 5.892 ( 0.000 -0.109 0.000) 0.109 5.993 ( 0.000 0.723 -0.000) 0.723 6.473 ( 0.000 1.361 0.000) 1.361 6.738 ( 0.000 -3.420 0.000) 3.420 6.901 ( 0.000 -0.902 0.000) 0.902 6.957 ( -0.000 -11.263 -0.000) 11.263 7.287 ( 0.000 0.082 -0.000) 0.082 7.724 ( 0.000 11.610 -0.000) 11.610 7.818 ( 0.000 -5.466 0.000) 5.466 8.174 ( 0.000 8.837 0.000) 8.837 12.008 ( 0.000 -0.237 0.000) 0.237 12.028 ( 0.000 -1.152 -0.000) 1.152 12.414 ( 0.000 1.542 -0.000) 1.542 12.545 ( 0.000 -0.644 -0.000) 0.644 13.443 ( 0.000 -1.391 -0.000) 1.391 14.089 ( -0.000 1.795 0.000) 1.795 14.103 ( -0.000 -19.551 -0.000) 19.551 14.381 ( -0.000 -2.137 -0.000) 2.137 15.489 ( -0.000 2.663 -0.000) 2.663 15.489 ( 0.000 1.882 0.000) 1.882 15.824 ( 0.000 10.878 -0.000) 10.878 15.877 ( 0.000 2.931 0.000) 2.931 16.515 ( 0.000 0.248 0.000) 0.248 16.739 ( 0.000 -2.648 -0.000) 2.648 16.953 ( -0.000 0.568 -0.000) 0.568 17.057 ( 0.000 0.564 0.000) 0.564 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 0.000 15.857 0.000) 15.857 0.713 ( 0.000 14.935 0.000) 14.935 1.199 ( 0.000 21.046 0.000) 21.046 1.283 ( 0.000 -0.592 0.000) 0.592 1.338 ( 0.000 4.235 0.000) 4.235 1.380 ( 0.000 -3.654 0.000) 3.654 1.463 ( 0.000 4.086 0.000) 4.086 1.557 ( 0.000 5.104 0.000) 5.104 1.602 ( 0.000 -4.152 0.000) 4.152 1.646 ( 0.000 1.641 0.000) 1.641 1.655 ( 0.000 1.672 0.000) 1.672 1.702 ( 0.000 4.336 0.000) 4.336 1.830 ( 0.000 -0.585 0.000) 0.585 1.850 ( 0.000 1.423 0.000) 1.423 1.868 ( 0.000 4.084 0.000) 4.084 1.958 ( 0.000 -1.994 0.000) 1.994 2.049 ( 0.000 -0.173 0.000) 0.173 2.143 ( 0.000 2.867 0.000) 2.867 2.166 ( 0.000 0.671 0.000) 0.671 2.275 ( 0.000 -2.001 0.000) 2.001 2.331 ( 0.000 -3.418 0.000) 3.418 2.361 ( 0.000 3.425 0.000) 3.425 2.371 ( 0.000 -4.803 0.000) 4.803 2.474 ( 0.000 1.826 0.000) 1.826 2.490 ( 0.000 2.023 0.000) 2.023 2.561 ( 0.000 0.342 0.000) 0.342 2.604 ( 0.000 4.735 0.000) 4.735 2.694 ( 0.000 -3.573 0.000) 3.573 2.720 ( 0.000 -4.639 0.000) 4.639 2.768 ( 0.000 -0.191 0.000) 0.191 2.828 ( 0.000 -8.028 0.000) 8.028 2.939 ( 0.000 -4.179 0.000) 4.179 2.943 ( 0.000 -4.828 0.000) 4.828 2.976 ( 0.000 0.596 0.000) 0.596 3.019 ( 0.000 -5.028 0.000) 5.028 3.133 ( 0.000 3.188 0.000) 3.188 3.175 ( 0.000 0.754 0.000) 0.754 3.285 ( 0.000 -0.022 0.000) 0.022 3.357 ( 0.000 4.565 0.000) 4.565 3.444 ( 0.000 2.619 0.000) 2.619 3.513 ( 0.000 -0.751 0.000) 0.751 3.561 ( 0.000 -1.906 0.000) 1.906 3.583 ( 0.000 1.779 0.000) 1.779 3.726 ( 0.000 -0.801 0.000) 0.801 3.779 ( 0.000 2.785 0.000) 2.785 4.086 ( 0.000 -5.009 0.000) 5.009 4.227 ( 0.000 -4.449 0.000) 4.449 4.352 ( 0.000 -7.167 0.000) 7.167 4.402 ( 0.000 -3.607 0.000) 3.607 4.518 ( 0.000 -5.207 0.000) 5.207 4.785 ( 0.000 0.351 0.000) 0.351 4.844 ( 0.000 -3.627 0.000) 3.627 5.319 ( 0.000 -2.215 0.000) 2.215 5.335 ( 0.000 -3.244 0.000) 3.244 5.551 ( 0.000 6.112 0.000) 6.112 5.576 ( 0.000 3.722 0.000) 3.722 5.745 ( 0.000 -1.513 0.000) 1.513 5.820 ( 0.000 -2.200 0.000) 2.200 5.973 ( 0.000 6.811 0.000) 6.811 6.125 ( 0.000 6.110 0.000) 6.110 6.341 ( 0.000 0.680 0.000) 0.680 6.365 ( 0.000 0.704 0.000) 0.704 6.761 ( 0.000 -4.409 0.000) 4.409 6.969 ( 0.000 -7.046 0.000) 7.046 7.038 ( 0.000 6.063 0.000) 6.063 7.380 ( 0.000 -0.839 0.000) 0.839 7.904 ( 0.000 11.125 0.000) 11.125 8.426 ( 0.000 -5.412 0.000) 5.412 11.994 ( 0.000 -1.169 0.000) 1.169 12.001 ( 0.000 -0.908 0.000) 0.908 12.310 ( 0.000 0.006 0.000) 0.006 12.311 ( 0.000 -0.937 0.000) 0.937 13.245 ( 0.000 1.681 0.000) 1.681 13.641 ( 0.000 -9.978 0.000) 9.978 14.079 ( 0.000 2.011 0.000) 2.011 14.182 ( 0.000 -1.129 0.000) 1.129 15.533 ( 0.000 3.827 0.000) 3.827 15.587 ( 0.000 3.084 0.000) 3.084 16.042 ( 0.000 6.582 0.000) 6.582 16.343 ( 0.000 -2.265 0.000) 2.265 16.611 ( 0.000 0.029 0.000) 0.029 16.768 ( 0.000 -4.453 0.000) 4.453 16.934 ( 0.000 1.392 0.000) 1.392 16.982 ( 0.000 -0.479 0.000) 0.479 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.17 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 8.040 11.362 0.099) 13.920 0.804 ( 7.684 12.008 2.328) 14.445 1.133 ( -8.693 3.271 2.432) 9.601 1.264 ( 1.723 13.008 0.758) 13.144 1.334 ( 5.588 1.272 0.754) 5.780 1.451 ( 3.202 1.396 -0.433) 3.520 1.524 ( -3.143 1.043 0.483) 3.347 1.586 ( 1.981 4.806 -1.177) 5.329 1.616 ( -0.086 -1.669 -4.439) 4.743 1.645 ( 0.403 5.429 0.163) 5.446 1.699 ( 7.844 0.669 -2.886) 8.385 1.735 ( 1.305 3.784 -2.187) 4.562 1.816 ( 1.278 1.178 0.775) 1.903 1.861 ( 1.961 -0.073 -4.408) 4.825 1.917 ( 2.356 5.304 4.581) 7.394 1.939 ( -0.653 -2.061 0.732) 2.283 2.045 ( -0.161 0.990 -0.410) 1.083 2.127 ( -1.445 5.887 2.951) 6.742 2.193 ( 0.404 -2.043 0.623) 2.174 2.239 ( 0.416 -0.848 0.866) 1.282 2.319 ( -1.166 -2.294 -1.164) 2.825 2.323 ( -2.828 -2.570 -2.587) 4.615 2.388 ( -4.507 0.393 2.537) 5.187 2.405 ( 2.053 -0.448 1.472) 2.565 2.515 ( 0.647 0.470 0.902) 1.205 2.549 ( -2.426 -1.356 -0.159) 2.783 2.574 ( -6.013 0.255 6.130) 8.591 2.666 ( 0.930 -2.303 0.534) 2.540 2.700 ( -1.376 -1.408 1.848) 2.700 2.780 ( 0.414 0.879 -5.144) 5.235 2.820 ( -5.703 -4.700 -2.395) 7.769 2.854 ( -2.575 -3.855 2.471) 5.253 2.940 ( 4.426 -2.039 -1.533) 5.109 2.965 ( -1.471 -1.659 -5.247) 5.696 3.073 ( 2.252 -4.942 -0.320) 5.440 3.162 ( 2.329 -0.430 -5.501) 5.989 3.254 ( 2.141 0.958 2.855) 3.695 3.314 ( 2.576 1.686 5.956) 6.705 3.358 ( 0.386 2.867 -2.569) 3.869 3.396 ( -7.706 0.357 -0.677) 7.744 3.465 ( 1.250 2.655 -0.508) 2.978 3.533 ( -2.792 0.014 -0.808) 2.907 3.614 ( 2.608 -2.877 2.212) 4.469 3.663 ( -5.584 1.054 0.859) 5.747 3.760 ( -1.053 -0.413 3.146) 3.343 4.018 ( -5.164 -3.342 -2.482) 6.633 4.230 ( -0.167 -3.446 0.734) 3.527 4.313 ( -1.875 -4.191 0.128) 4.593 4.442 ( 3.496 -3.658 0.843) 5.130 4.527 ( 1.010 -4.416 1.181) 4.682 4.766 ( -1.808 0.329 -0.932) 2.060 4.863 ( 0.264 -4.410 1.863) 4.795 5.229 ( -6.011 -1.232 0.062) 6.136 5.303 ( -2.577 -2.835 -2.663) 4.666 5.432 ( -8.408 5.968 -2.979) 10.732 5.539 ( -7.847 3.306 -3.623) 9.254 5.666 ( 0.712 2.641 4.978) 5.680 5.833 ( 0.629 -0.709 4.831) 4.923 5.980 ( -2.541 0.641 -0.323) 2.641 6.184 ( -6.129 -4.693 0.307) 7.725 6.355 ( 12.579 5.606 2.385) 13.977 6.472 ( 6.809 0.913 0.450) 6.885 6.660 ( -5.906 -1.204 -10.077) 11.742 6.973 ( -0.332 -7.056 -1.432) 7.208 7.146 ( 7.416 4.722 2.125) 9.045 7.500 ( 8.325 -2.600 5.063) 10.084 7.907 ( 0.503 11.325 0.016) 11.337 8.376 ( -3.357 -1.758 -2.570) 4.579 11.986 ( -0.179 -0.735 -0.240) 0.794 11.993 ( -0.117 -0.799 -0.326) 0.871 12.358 ( 4.343 -0.206 0.474) 4.373 12.408 ( 5.460 -1.729 -3.149) 6.536 13.327 ( 5.800 -2.841 2.394) 6.888 13.613 ( -1.284 -10.536 1.487) 10.717 14.092 ( 1.203 2.287 0.108) 2.587 14.228 ( 3.436 -2.083 -0.164) 4.021 15.531 ( -0.076 3.494 0.014) 3.494 15.576 ( -0.926 3.017 0.584) 3.210 16.022 ( -1.647 6.281 -1.152) 6.594 16.249 ( -7.348 2.181 -3.658) 8.493 16.575 ( -2.288 0.733 0.327) 2.425 16.738 ( -2.388 -4.111 1.426) 4.963 16.936 ( 0.735 1.284 -1.252) 1.938 17.012 ( 1.573 -0.572 5.488) 5.737 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.33 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 10.889 7.631 0.254) 13.299 0.963 ( 1.330 4.692 0.080) 4.877 1.073 ( 7.482 7.486 3.201) 11.058 1.253 ( -2.080 5.612 3.268) 6.820 1.395 ( -4.001 0.981 3.678) 5.523 1.456 ( 0.198 4.817 -4.512) 6.603 1.528 ( -1.802 -0.404 -1.865) 2.624 1.568 ( -1.115 6.994 -7.537) 10.343 1.623 ( 4.221 2.838 -1.987) 5.461 1.632 ( 1.326 3.031 3.646) 4.923 1.733 ( -5.960 3.412 -2.364) 7.262 1.806 ( 4.987 0.105 -2.221) 5.461 1.882 ( 2.738 4.482 -0.055) 5.253 1.904 ( 1.499 -0.173 -2.763) 3.148 1.950 ( 2.620 -1.794 3.347) 4.613 2.018 ( 7.981 -0.371 1.251) 8.087 2.077 ( -1.035 3.727 -3.702) 5.354 2.109 ( 1.368 2.883 4.010) 5.125 2.188 ( -2.757 1.476 -1.220) 3.357 2.264 ( -0.742 -1.024 0.353) 1.313 2.268 ( -2.543 -9.682 0.717) 10.036 2.307 ( 4.482 3.123 4.063) 6.808 2.361 ( -6.864 -0.586 6.110) 9.209 2.401 ( 1.410 -0.455 0.521) 1.570 2.448 ( -0.144 -2.634 4.867) 5.535 2.506 ( -1.543 -2.196 0.481) 2.727 2.532 ( 2.439 3.794 0.202) 4.515 2.594 ( -6.556 -0.158 -3.279) 7.332 2.708 ( 1.619 -0.666 -0.930) 1.982 2.714 ( -2.631 -2.886 -0.002) 3.905 2.820 ( -1.315 -1.436 -1.124) 2.248 2.838 ( 0.900 -1.088 0.551) 1.516 2.912 ( -1.072 -2.467 -0.348) 2.712 2.986 ( -1.598 2.164 -5.582) 6.197 3.047 ( -4.285 0.452 -2.557) 5.011 3.164 ( -3.761 -2.035 1.286) 4.465 3.205 ( 0.246 -1.160 -4.792) 4.936 3.280 ( -1.502 -0.020 1.176) 1.908 3.379 ( 0.512 1.394 0.994) 1.787 3.419 ( -1.712 0.254 -1.276) 2.151 3.425 ( 2.480 -2.127 -0.415) 3.293 3.504 ( -2.092 -1.588 -2.091) 3.357 3.589 ( 0.622 2.755 2.024) 3.474 3.682 ( 2.527 -4.635 5.018) 7.283 3.745 ( -0.600 -1.205 2.968) 3.259 3.904 ( -4.645 -3.517 -1.678) 6.063 4.229 ( 0.147 -2.126 0.648) 2.228 4.291 ( -0.529 -3.826 0.458) 3.889 4.502 ( 1.852 -3.359 0.230) 3.842 4.570 ( 1.344 -3.354 1.054) 3.764 4.713 ( -1.967 -1.741 -0.926) 2.786 4.842 ( -1.878 -5.531 0.716) 5.885 5.140 ( -1.057 2.113 -0.825) 2.503 5.253 ( -4.938 3.826 -0.107) 6.248 5.267 ( -1.788 -0.118 -2.262) 2.886 5.342 ( -8.475 2.855 -1.811) 9.124 5.712 ( 0.283 3.470 0.788) 3.569 5.836 ( -2.225 2.237 -1.342) 3.429 5.887 ( -0.407 0.939 5.800) 5.889 6.071 ( -5.829 -5.777 2.122) 8.477 6.504 ( -1.871 2.815 -3.886) 5.151 6.607 ( 6.259 -0.580 -2.325) 6.702 6.660 ( 7.619 -4.055 -0.037) 8.631 6.937 ( -2.475 -3.879 -1.138) 4.740 7.295 ( 5.287 5.098 0.523) 7.364 7.661 ( 4.985 -4.532 3.719) 7.696 7.932 ( 1.665 11.165 0.186) 11.290 8.311 ( -2.091 1.320 -2.068) 3.224 11.993 ( 0.670 -0.363 -0.140) 0.775 12.000 ( 0.569 -0.855 -0.301) 1.071 12.434 ( 1.967 0.927 -0.906) 2.356 12.491 ( 2.703 -1.448 -0.689) 3.143 13.403 ( 0.877 -2.787 -1.123) 3.130 13.653 ( 3.966 -15.624 3.143) 16.423 14.122 ( 1.256 2.674 0.203) 2.961 14.297 ( 2.582 -2.897 -0.140) 3.883 15.532 ( 0.178 2.861 0.091) 2.868 15.558 ( -0.739 2.863 0.490) 2.997 15.979 ( -1.742 5.477 -0.987) 5.831 16.086 ( -6.093 6.327 -1.978) 9.003 16.537 ( -1.251 0.736 0.922) 1.720 16.691 ( -1.755 -3.856 0.549) 4.272 16.957 ( 1.133 1.128 -1.305) 2.064 17.048 ( 0.917 -0.523 3.551) 3.704 ======================= Grid point 17 (12/56) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( -0.000 5.198 -0.000) 5.198 1.032 ( 0.000 11.706 0.000) 11.706 1.212 ( 0.000 1.794 -0.000) 1.794 1.241 ( -0.000 1.090 0.000) 1.090 1.329 ( -0.000 5.838 -0.000) 5.838 1.435 ( -0.000 2.948 0.000) 2.948 1.453 ( 0.000 7.006 0.000) 7.006 1.543 ( -0.000 8.499 0.000) 8.499 1.611 ( 0.000 -1.619 -0.000) 1.619 1.708 ( -0.000 3.232 -0.000) 3.232 1.718 ( 0.000 0.710 0.000) 0.710 1.843 ( -0.000 0.025 0.000) 0.025 1.895 ( -0.000 -0.570 0.000) 0.570 1.976 ( -0.000 3.705 -0.000) 3.705 2.006 ( 0.000 1.821 -0.000) 1.821 2.040 ( 0.000 2.002 0.000) 2.002 2.059 ( -0.000 -7.132 0.000) 7.132 2.122 ( 0.000 2.600 -0.000) 2.600 2.154 ( -0.000 0.308 0.000) 0.308 2.243 ( -0.000 -1.147 0.000) 1.147 2.246 ( 0.000 -4.692 -0.000) 4.692 2.284 ( -0.000 -4.809 0.000) 4.809 2.369 ( -0.000 3.741 0.000) 3.741 2.413 ( -0.000 -0.960 -0.000) 0.960 2.481 ( 0.000 1.011 -0.000) 1.011 2.511 ( -0.000 -0.690 -0.000) 0.690 2.561 ( -0.000 -1.628 -0.000) 1.628 2.601 ( -0.000 2.317 -0.000) 2.317 2.604 ( 0.000 1.557 0.000) 1.557 2.714 ( 0.000 0.751 -0.000) 0.751 2.790 ( -0.000 2.788 -0.000) 2.788 2.840 ( 0.000 1.688 0.000) 1.688 2.902 ( 0.000 -3.175 -0.000) 3.175 2.908 ( -0.000 -3.516 0.000) 3.516 3.044 ( 0.000 1.250 -0.000) 1.250 3.117 ( 0.000 -4.641 0.000) 4.641 3.194 ( 0.000 -0.641 0.000) 0.641 3.263 ( 0.000 2.033 0.000) 2.033 3.359 ( 0.000 0.043 -0.000) 0.043 3.420 ( -0.000 -5.688 -0.000) 5.688 3.457 ( 0.000 -1.934 0.000) 1.934 3.471 ( 0.000 0.796 -0.000) 0.796 3.616 ( 0.000 4.013 -0.000) 4.013 3.714 ( 0.000 -1.933 0.000) 1.933 3.751 ( 0.000 -4.560 -0.000) 4.560 3.837 ( -0.000 -5.291 0.000) 5.291 4.231 ( -0.000 -2.351 -0.000) 2.351 4.290 ( 0.000 -3.769 0.000) 3.769 4.532 ( -0.000 -2.366 -0.000) 2.366 4.556 ( 0.000 -2.217 0.000) 2.217 4.704 ( 0.000 -3.916 0.000) 3.916 4.817 ( 0.000 -6.413 -0.000) 6.413 5.183 ( -0.000 3.008 0.000) 3.008 5.183 ( 0.000 2.419 -0.000) 2.419 5.195 ( -0.000 4.880 -0.000) 4.880 5.268 ( 0.000 0.415 -0.000) 0.415 5.676 ( -0.000 2.066 -0.000) 2.066 5.858 ( -0.000 5.224 -0.000) 5.224 5.902 ( 0.000 1.028 0.000) 1.028 5.969 ( 0.000 -3.674 -0.000) 3.674 6.484 ( 0.000 -0.338 0.000) 0.338 6.648 ( 0.000 -4.839 0.000) 4.839 6.798 ( 0.000 -2.733 -0.000) 2.733 6.880 ( 0.000 -1.004 0.000) 1.004 7.354 ( 0.000 5.671 -0.000) 5.671 7.717 ( 0.000 -5.062 -0.000) 5.062 7.956 ( 0.000 10.804 0.000) 10.804 8.285 ( 0.000 1.998 0.000) 1.998 12.003 ( 0.000 -0.297 0.000) 0.297 12.007 ( 0.000 -0.811 0.000) 0.811 12.450 ( 0.000 1.707 -0.000) 1.707 12.520 ( 0.000 -1.600 -0.000) 1.600 13.407 ( 0.000 -1.931 -0.000) 1.931 13.710 ( -0.000 -17.210 0.000) 17.210 14.137 ( 0.000 2.845 -0.000) 2.845 14.326 ( 0.000 -3.056 -0.000) 3.056 15.536 ( -0.000 2.502 -0.000) 2.502 15.549 ( 0.000 2.842 0.000) 2.842 15.959 ( 0.000 4.913 0.000) 4.913 16.014 ( -0.000 6.947 -0.000) 6.947 16.525 ( 0.000 0.740 0.000) 0.740 16.672 ( 0.000 -3.786 -0.000) 3.786 16.970 ( 0.000 1.135 -0.000) 1.135 17.060 ( 0.000 -0.459 0.000) 0.459 ======================= Grid point 21 (13/56) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 0.000 15.942 0.000) 15.942 0.974 ( 0.000 11.184 0.000) 11.184 1.146 ( 0.000 -9.343 0.000) 9.343 1.198 ( 0.000 -11.801 0.000) 11.801 1.423 ( 0.000 3.736 0.000) 3.736 1.460 ( 0.000 0.993 0.000) 0.993 1.597 ( 0.000 6.340 0.000) 6.340 1.640 ( 0.000 5.528 0.000) 5.528 1.647 ( 0.000 3.729 0.000) 3.729 1.652 ( 0.000 0.025 0.000) 0.025 1.697 ( 0.000 2.202 0.000) 2.202 1.753 ( 0.000 -4.047 0.000) 4.047 1.836 ( 0.000 3.494 0.000) 3.494 1.857 ( 0.000 -1.686 0.000) 1.686 1.935 ( 0.000 2.822 0.000) 2.822 1.935 ( 0.000 3.749 0.000) 3.749 2.062 ( 0.000 -3.180 0.000) 3.180 2.126 ( 0.000 -9.108 0.000) 9.108 2.183 ( 0.000 4.565 0.000) 4.565 2.207 ( 0.000 1.248 0.000) 1.248 2.326 ( 0.000 7.413 0.000) 7.413 2.365 ( 0.000 -0.994 0.000) 0.994 2.397 ( 0.000 -4.252 0.000) 4.252 2.488 ( 0.000 5.488 0.000) 5.488 2.529 ( 0.000 -3.118 0.000) 3.118 2.550 ( 0.000 -3.302 0.000) 3.302 2.598 ( 0.000 -2.686 0.000) 2.686 2.606 ( 0.000 -6.509 0.000) 6.509 2.685 ( 0.000 3.929 0.000) 3.929 2.716 ( 0.000 3.441 0.000) 3.441 2.808 ( 0.000 -4.782 0.000) 4.782 2.830 ( 0.000 -6.851 0.000) 6.851 2.870 ( 0.000 3.125 0.000) 3.125 2.939 ( 0.000 -3.168 0.000) 3.168 3.051 ( 0.000 6.535 0.000) 6.535 3.165 ( 0.000 -2.975 0.000) 2.975 3.196 ( 0.000 2.981 0.000) 2.981 3.250 ( 0.000 -2.455 0.000) 2.455 3.472 ( 0.000 0.368 0.000) 0.368 3.477 ( 0.000 1.833 0.000) 1.833 3.525 ( 0.000 1.492 0.000) 1.492 3.538 ( 0.000 1.254 0.000) 1.254 3.586 ( 0.000 1.788 0.000) 1.788 3.682 ( 0.000 -3.922 0.000) 3.922 3.851 ( 0.000 4.129 0.000) 4.129 3.958 ( 0.000 -6.710 0.000) 6.710 4.176 ( 0.000 -0.311 0.000) 0.311 4.223 ( 0.000 -4.904 0.000) 4.904 4.368 ( 0.000 0.259 0.000) 0.259 4.413 ( 0.000 -4.189 0.000) 4.189 4.792 ( 0.000 0.320 0.000) 0.320 4.801 ( 0.000 -0.906 0.000) 0.906 5.270 ( 0.000 -1.780 0.000) 1.780 5.272 ( 0.000 -2.079 0.000) 2.079 5.656 ( 0.000 3.589 0.000) 3.589 5.665 ( 0.000 5.058 0.000) 5.058 5.712 ( 0.000 -1.944 0.000) 1.944 5.755 ( 0.000 -3.911 0.000) 3.911 6.135 ( 0.000 7.891 0.000) 7.891 6.222 ( 0.000 0.831 0.000) 0.831 6.351 ( 0.000 0.446 0.000) 0.446 6.362 ( 0.000 -0.591 0.000) 0.591 6.714 ( 0.000 1.412 0.000) 1.412 6.819 ( 0.000 -7.472 0.000) 7.472 7.183 ( 0.000 7.561 0.000) 7.561 7.316 ( 0.000 -5.274 0.000) 5.274 8.116 ( 0.000 9.833 0.000) 9.833 8.294 ( 0.000 -7.756 0.000) 7.756 11.979 ( 0.000 -0.195 0.000) 0.195 11.985 ( 0.000 -0.638 0.000) 0.638 12.300 ( 0.000 -0.105 0.000) 0.105 12.304 ( 0.000 -0.429 0.000) 0.429 13.312 ( 0.000 5.149 0.000) 5.149 13.451 ( 0.000 -8.502 0.000) 8.502 14.119 ( 0.000 1.953 0.000) 1.953 14.155 ( 0.000 -1.585 0.000) 1.585 15.600 ( 0.000 2.536 0.000) 2.536 15.624 ( 0.000 0.331 0.000) 0.331 16.175 ( 0.000 6.233 0.000) 6.233 16.280 ( 0.000 -4.121 0.000) 4.121 16.626 ( 0.000 1.629 0.000) 1.629 16.681 ( 0.000 -3.830 0.000) 3.830 16.957 ( 0.000 0.915 0.000) 0.915 16.971 ( 0.000 -0.556 0.000) 0.556 ======================= Grid point 22 (14/56) ======================= q-point: ( 0.17 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 1.769 11.309 1.056) 11.495 0.983 ( 1.348 3.680 3.094) 4.993 1.172 ( -1.839 0.401 2.873) 3.435 1.222 ( 3.911 -5.435 1.830) 6.942 1.418 ( 0.888 -0.058 -0.928) 1.286 1.447 ( 1.289 -1.748 -0.950) 2.370 1.628 ( 0.571 8.261 -5.326) 9.846 1.637 ( -0.736 2.876 -0.455) 3.004 1.677 ( 0.583 -0.784 0.145) 0.987 1.697 ( 2.617 5.413 -0.626) 6.044 1.755 ( 4.075 0.239 -2.636) 4.860 1.780 ( 2.448 -2.458 -1.594) 3.817 1.814 ( 3.464 3.481 -4.286) 6.519 1.872 ( 0.786 -2.312 -0.788) 2.565 1.893 ( -1.230 3.535 -3.266) 4.968 2.003 ( 2.109 -2.385 -0.747) 3.270 2.057 ( 1.507 0.232 4.338) 4.598 2.126 ( 1.334 -5.514 2.614) 6.246 2.217 ( -2.456 4.057 3.839) 6.102 2.249 ( 1.573 4.347 2.101) 5.078 2.303 ( 0.370 4.098 0.515) 4.147 2.340 ( -3.703 -5.436 1.883) 6.842 2.373 ( -4.202 0.590 -2.833) 5.102 2.404 ( -1.639 2.184 0.862) 2.864 2.491 ( -2.428 -0.021 3.792) 4.503 2.552 ( 0.673 1.715 1.338) 2.277 2.584 ( -3.109 -0.193 4.375) 5.371 2.628 ( 1.012 -6.714 1.116) 6.881 2.670 ( -3.842 -1.509 -1.244) 4.311 2.708 ( 1.216 2.841 1.322) 3.361 2.759 ( -3.718 -5.566 0.138) 6.695 2.832 ( 1.345 -3.256 -2.170) 4.138 2.878 ( 3.174 1.064 -1.504) 3.670 2.930 ( -0.527 -2.272 -4.664) 5.215 3.065 ( 0.283 4.470 -2.022) 4.915 3.147 ( 0.228 -1.826 -3.921) 4.331 3.255 ( 1.478 -0.011 3.046) 3.386 3.285 ( 2.518 -2.399 3.095) 4.656 3.421 ( -5.794 2.926 -2.158) 6.840 3.480 ( -3.659 1.276 -3.988) 5.561 3.505 ( 1.570 1.367 1.831) 2.772 3.537 ( -1.476 3.476 -1.767) 4.169 3.549 ( 0.604 -2.468 2.582) 3.623 3.637 ( -3.804 -3.587 0.231) 5.234 3.803 ( -3.228 4.348 2.394) 5.921 3.913 ( -3.698 -6.158 -0.291) 7.189 4.193 ( 1.008 -0.082 -0.080) 1.014 4.229 ( 0.127 -3.507 -0.265) 3.519 4.398 ( 2.591 -0.262 0.860) 2.742 4.435 ( 2.006 -3.732 0.843) 4.320 4.774 ( -1.959 0.674 -0.412) 2.112 4.799 ( -0.943 -2.012 0.496) 2.277 5.210 ( -3.610 -0.138 0.754) 3.690 5.237 ( -2.263 -2.794 -1.017) 3.736 5.539 ( -8.550 4.135 -4.422) 10.477 5.581 ( -8.905 0.162 -4.807) 10.121 5.724 ( 2.976 3.107 5.893) 7.296 5.788 ( 2.432 -3.132 6.260) 7.411 6.035 ( -6.578 3.922 -0.612) 7.683 6.109 ( -8.478 -3.315 0.499) 9.116 6.458 ( 7.534 2.819 0.451) 8.056 6.476 ( 6.986 -0.026 -1.672) 7.183 6.685 ( -1.712 4.553 -5.601) 7.419 6.822 ( 0.710 -7.801 -2.144) 8.122 7.275 ( 6.889 7.329 2.693) 10.413 7.414 ( 6.969 -5.947 3.566) 9.831 8.120 ( 0.373 9.602 -0.239) 9.612 8.285 ( -0.595 -6.690 -1.004) 6.791 11.977 ( 0.108 -0.148 -0.164) 0.246 11.980 ( -0.010 -0.424 -0.139) 0.446 12.358 ( 4.608 0.376 0.249) 4.630 12.376 ( 5.043 -1.331 -0.831) 5.282 13.329 ( 1.569 2.867 0.688) 3.340 13.433 ( -1.078 -7.295 0.037) 7.374 14.140 ( 1.687 2.353 0.201) 2.903 14.185 ( 2.410 -2.182 0.095) 3.252 15.592 ( -0.595 2.289 0.209) 2.374 15.613 ( -0.906 0.418 0.527) 1.128 16.148 ( -2.294 5.770 -1.502) 6.389 16.237 ( -3.609 -2.842 -2.116) 5.058 16.600 ( -1.940 1.908 0.373) 2.747 16.656 ( -1.999 -3.640 0.980) 4.267 16.964 ( 0.823 1.483 0.018) 1.696 16.993 ( 1.398 -1.258 1.856) 2.642 ======================= Grid point 23 (15/56) ======================= q-point: ( 0.33 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 7.174 5.049 0.112) 8.773 1.034 ( 3.156 1.115 1.889) 3.843 1.201 ( 3.796 4.703 5.673) 8.289 1.274 ( 0.596 -2.822 3.097) 4.232 1.436 ( 1.663 3.928 1.692) 4.589 1.514 ( 2.084 -1.973 -1.539) 3.256 1.591 ( -2.828 4.281 -2.337) 5.638 1.606 ( -1.400 1.269 -6.599) 6.864 1.691 ( 1.461 0.637 1.544) 2.219 1.731 ( 3.010 4.678 -3.501) 6.572 1.744 ( -3.290 -0.149 -4.529) 5.600 1.837 ( -1.522 4.885 -5.332) 7.389 1.872 ( 2.158 -2.557 -0.391) 3.368 1.922 ( 3.037 0.825 -0.833) 3.255 1.975 ( 7.127 -1.777 -1.774) 7.556 2.001 ( -0.163 -2.433 -3.553) 4.309 2.082 ( -5.634 1.031 4.726) 7.425 2.132 ( 1.333 1.097 5.312) 5.586 2.182 ( -0.122 -0.582 2.610) 2.676 2.225 ( -3.992 -2.896 1.989) 5.318 2.245 ( -0.543 2.970 -0.123) 3.022 2.298 ( -0.434 -2.517 0.635) 2.632 2.341 ( 2.150 0.902 1.029) 2.548 2.404 ( -5.366 0.899 4.093) 6.808 2.428 ( -0.071 -1.929 2.334) 3.029 2.489 ( -2.656 -3.420 -0.234) 4.337 2.589 ( 2.301 2.104 1.447) 3.437 2.610 ( -0.933 4.115 1.301) 4.415 2.665 ( 1.038 -0.957 -1.688) 2.201 2.741 ( 1.343 2.722 0.219) 3.043 2.771 ( 2.579 -2.167 1.809) 3.824 2.818 ( -1.600 -0.968 0.046) 1.870 2.877 ( -2.285 0.993 -1.230) 2.778 2.985 ( 3.231 -6.873 -0.597) 7.618 3.041 ( -0.936 3.476 -3.599) 5.090 3.115 ( -4.049 -3.288 -1.828) 5.527 3.239 ( -3.213 4.189 -1.683) 5.541 3.288 ( -0.277 0.114 2.821) 2.837 3.365 ( 0.822 -1.119 2.556) 2.908 3.382 ( -4.331 -2.419 -1.916) 5.317 3.447 ( -3.935 1.219 -3.508) 5.411 3.481 ( -2.412 -1.238 -4.447) 5.208 3.611 ( 2.181 -0.061 0.011) 2.182 3.631 ( 2.975 -0.171 2.248) 3.733 3.750 ( -1.968 1.966 3.772) 4.687 3.818 ( -4.780 -4.368 0.500) 6.494 4.203 ( -0.032 -0.296 -0.289) 0.415 4.225 ( -0.304 -2.427 -0.096) 2.448 4.461 ( 2.757 -0.239 0.988) 2.938 4.495 ( 2.764 -3.354 1.100) 4.483 4.702 ( -3.911 0.881 -0.840) 4.096 4.748 ( -3.247 -3.615 -0.222) 4.864 5.181 ( 1.009 1.937 0.543) 2.250 5.221 ( 0.769 -2.163 0.272) 2.312 5.347 ( -7.195 3.262 -2.261) 8.217 5.378 ( -8.080 0.291 -2.235) 8.389 5.779 ( -0.683 3.441 -0.027) 3.508 5.846 ( 1.224 -2.213 -0.269) 2.544 5.915 ( -1.901 1.917 5.799) 6.397 5.962 ( -4.544 -3.574 2.975) 6.502 6.526 ( -1.038 1.065 -4.227) 4.481 6.562 ( 0.960 -2.540 -4.426) 5.193 6.725 ( 5.847 6.371 0.629) 8.671 6.846 ( 1.323 -5.328 -0.571) 5.519 7.421 ( 5.285 6.875 1.540) 8.807 7.554 ( 4.683 -6.131 2.538) 8.122 8.133 ( 0.825 8.631 -0.136) 8.672 8.271 ( -0.527 -4.797 -0.969) 4.922 11.988 ( 0.734 -0.142 -0.137) 0.760 11.989 ( 0.638 -0.256 -0.145) 0.703 12.447 ( 2.856 0.578 -0.088) 2.915 12.464 ( 2.731 -1.109 -0.429) 2.979 13.369 ( 1.502 0.154 -0.200) 1.523 13.433 ( 1.288 -6.644 0.739) 6.808 14.179 ( 1.619 2.942 0.202) 3.364 14.238 ( 2.100 -2.953 0.087) 3.625 15.581 ( -0.350 1.781 0.245) 1.831 15.595 ( -0.702 0.615 0.492) 1.055 16.086 ( -2.653 4.611 -1.212) 5.457 16.142 ( -4.128 -0.417 -1.627) 4.457 16.563 ( -1.345 1.888 0.507) 2.372 16.616 ( -1.559 -3.372 0.482) 3.746 16.987 ( 1.060 1.808 -0.046) 2.096 17.024 ( 1.073 -1.679 1.490) 2.488 ======================= Grid point 24 (16/56) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 0.000 5.389 -0.000) 5.389 1.135 ( 0.000 -1.144 0.000) 1.144 1.256 ( -0.000 2.041 -0.000) 2.041 1.271 ( 0.000 0.797 0.000) 0.797 1.445 ( -0.000 5.956 -0.000) 5.956 1.541 ( 0.000 4.348 0.000) 4.348 1.564 ( -0.000 -0.466 -0.000) 0.466 1.610 ( 0.000 6.994 0.000) 6.994 1.653 ( 0.000 0.509 -0.000) 0.509 1.688 ( 0.000 -1.900 0.000) 1.900 1.796 ( 0.000 4.208 -0.000) 4.208 1.824 ( 0.000 -1.303 -0.000) 1.303 1.848 ( -0.000 -5.042 0.000) 5.042 1.939 ( 0.000 -3.909 0.000) 3.909 2.010 ( -0.000 2.933 -0.000) 2.933 2.051 ( -0.000 2.374 0.000) 2.374 2.077 ( 0.000 -0.336 -0.000) 0.336 2.129 ( 0.000 -5.760 0.000) 5.760 2.136 ( -0.000 0.881 -0.000) 0.881 2.168 ( 0.000 -1.066 -0.000) 1.066 2.250 ( -0.000 3.672 0.000) 3.672 2.282 ( 0.000 2.655 -0.000) 2.655 2.372 ( 0.000 -2.358 0.000) 2.358 2.399 ( -0.000 -5.468 0.000) 5.468 2.478 ( 0.000 0.019 0.000) 0.019 2.499 ( -0.000 0.051 -0.000) 0.051 2.539 ( -0.000 3.879 -0.000) 3.879 2.614 ( 0.000 -1.610 0.000) 1.610 2.648 ( 0.000 2.515 -0.000) 2.515 2.718 ( 0.000 -1.766 0.000) 1.766 2.807 ( -0.000 -3.298 0.000) 3.298 2.817 ( 0.000 -2.577 -0.000) 2.577 2.912 ( -0.000 6.637 -0.000) 6.637 2.937 ( 0.000 3.772 0.000) 3.772 3.057 ( 0.000 -1.295 0.000) 1.295 3.068 ( 0.000 -0.097 0.000) 0.097 3.193 ( 0.000 1.495 0.000) 1.495 3.287 ( 0.000 -6.548 -0.000) 6.548 3.334 ( -0.000 4.774 0.000) 4.774 3.356 ( -0.000 0.109 -0.000) 0.109 3.402 ( 0.000 -2.187 -0.000) 2.187 3.473 ( 0.000 -4.421 -0.000) 4.421 3.630 ( 0.000 0.015 0.000) 0.015 3.673 ( 0.000 -0.248 -0.000) 0.248 3.741 ( -0.000 0.226 -0.000) 0.226 3.745 ( 0.000 -2.088 0.000) 2.088 4.199 ( 0.000 -0.449 -0.000) 0.449 4.222 ( 0.000 -2.616 0.000) 2.616 4.505 ( -0.000 -0.176 -0.000) 0.176 4.522 ( 0.000 -1.453 0.000) 1.453 4.654 ( 0.000 -0.213 0.000) 0.213 4.702 ( -0.000 -4.543 -0.000) 4.543 5.220 ( -0.000 0.959 0.000) 0.959 5.221 ( 0.000 0.846 -0.000) 0.846 5.267 ( -0.000 2.062 0.000) 2.062 5.279 ( 0.000 0.505 0.000) 0.505 5.735 ( 0.000 4.196 -0.000) 4.196 5.848 ( -0.000 -6.592 0.000) 6.592 5.927 ( -0.000 1.609 -0.000) 1.609 5.931 ( 0.000 0.806 -0.000) 0.806 6.498 ( 0.000 2.197 -0.000) 2.197 6.561 ( 0.000 -3.800 0.000) 3.800 6.811 ( -0.000 2.308 -0.000) 2.308 6.854 ( 0.000 -1.736 0.000) 1.736 7.481 ( 0.000 6.514 -0.000) 6.514 7.607 ( 0.000 -5.896 0.000) 5.896 8.145 ( 0.000 7.797 -0.000) 7.797 8.263 ( 0.000 -3.792 0.000) 3.792 11.997 ( 0.000 -0.183 -0.000) 0.183 11.998 ( 0.000 -0.174 0.000) 0.174 12.475 ( 0.000 0.862 -0.000) 0.862 12.492 ( -0.000 -1.050 -0.000) 1.050 13.385 ( 0.000 0.426 -0.000) 0.426 13.458 ( -0.000 -7.668 0.000) 7.668 14.198 ( 0.000 3.178 -0.000) 3.178 14.263 ( 0.000 -3.219 -0.000) 3.219 15.579 ( -0.000 1.493 -0.000) 1.493 15.587 ( 0.000 0.746 0.000) 0.746 16.053 ( 0.000 3.876 0.000) 3.876 16.090 ( -0.000 0.693 -0.000) 0.693 16.549 ( 0.000 1.749 0.000) 1.749 16.599 ( 0.000 -3.238 -0.000) 3.238 17.000 ( 0.000 1.833 -0.000) 1.833 17.038 ( 0.000 -1.688 0.000) 1.688 ======================= Grid point 49 (17/56) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( 1.226 0.000 18.293) 18.334 0.433 ( 2.980 0.000 19.298) 19.527 0.735 ( 4.715 0.000 31.189) 31.543 1.149 ( -2.241 0.000 -6.563) 6.935 1.170 ( 8.061 0.000 -9.198) 12.230 1.303 ( -7.756 0.000 0.600) 7.779 1.309 ( 0.328 0.000 -3.266) 3.282 1.449 ( -2.087 0.000 -4.036) 4.544 1.595 ( -0.730 0.000 2.625) 2.725 1.609 ( -3.909 0.000 -3.437) 5.205 1.647 ( 5.929 0.000 -2.413) 6.401 1.735 ( 0.038 0.000 -1.418) 1.418 1.793 ( 1.282 0.000 6.120) 6.252 1.799 ( 5.386 0.000 2.639) 5.998 1.926 ( -3.320 0.000 -0.279) 3.331 1.945 ( -1.643 0.000 6.392) 6.600 2.097 ( -0.138 0.000 -5.592) 5.594 2.113 ( -2.123 0.000 4.385) 4.872 2.144 ( -3.011 0.000 4.225) 5.188 2.273 ( -0.996 0.000 -9.581) 9.632 2.305 ( -4.117 0.000 -2.331) 4.731 2.331 ( 1.662 0.000 -4.297) 4.607 2.406 ( 3.744 0.000 4.170) 5.605 2.443 ( -1.570 0.000 1.994) 2.538 2.447 ( 7.237 0.000 -0.595) 7.262 2.511 ( 1.806 0.000 -0.255) 1.824 2.553 ( -2.362 0.000 -6.169) 6.605 2.650 ( 3.637 0.000 -11.803) 12.350 2.762 ( -2.134 0.000 -2.589) 3.355 2.787 ( -0.760 0.000 -1.201) 1.421 2.848 ( -4.269 0.000 -5.750) 7.162 2.873 ( 3.862 0.000 -3.127) 4.970 3.032 ( -0.675 0.000 4.479) 4.530 3.088 ( 0.691 0.000 2.026) 2.140 3.123 ( -3.070 0.000 0.645) 3.137 3.198 ( -0.454 0.000 -1.384) 1.457 3.267 ( 3.734 0.000 3.857) 5.368 3.305 ( -2.736 0.000 -0.938) 2.893 3.396 ( 2.524 0.000 8.196) 8.576 3.469 ( 0.994 0.000 2.129) 2.349 3.537 ( -5.728 0.000 0.394) 5.741 3.594 ( -2.346 0.000 -1.378) 2.721 3.661 ( 2.182 0.000 4.592) 5.084 3.711 ( 5.997 0.000 4.780) 7.669 3.810 ( 0.231 0.000 -1.190) 1.212 4.076 ( -6.150 0.000 -5.456) 8.221 4.387 ( 0.538 0.000 2.218) 2.282 4.472 ( -1.460 0.000 -1.437) 2.049 4.477 ( 1.119 0.000 1.543) 1.906 4.540 ( 1.321 0.000 0.591) 1.448 4.790 ( 2.038 0.000 5.675) 6.030 5.005 ( 0.688 0.000 0.131) 0.701 5.248 ( 0.339 0.000 -5.211) 5.222 5.316 ( -0.429 0.000 -3.512) 3.538 5.445 ( -3.496 0.000 2.199) 4.130 5.497 ( -3.603 0.000 -5.515) 6.587 5.896 ( -3.579 0.000 5.074) 6.209 5.975 ( 5.410 0.000 3.978) 6.715 6.132 ( -1.211 0.000 -4.412) 4.576 6.197 ( 2.551 0.000 -5.349) 5.926 6.222 ( 10.557 0.000 10.118) 14.623 6.649 ( -12.510 0.000 -7.669) 14.674 6.881 ( 8.030 0.000 0.954) 8.087 6.969 ( 1.361 0.000 -2.071) 2.478 6.998 ( 7.125 0.000 7.560) 10.389 7.251 ( -2.546 0.000 -3.250) 4.128 7.802 ( 3.403 0.000 1.336) 3.656 7.864 ( -18.143 0.000 -0.896) 18.165 12.019 ( 0.294 0.000 -0.300) 0.420 12.027 ( -0.368 0.000 -0.672) 0.766 12.362 ( 1.706 0.000 3.636) 4.017 12.560 ( -26.852 0.000 -3.518) 27.081 13.606 ( -4.153 0.000 2.556) 4.877 13.740 ( 33.499 0.000 -2.263) 33.575 14.054 ( -1.801 0.000 2.438) 3.031 14.182 ( 1.305 0.000 -2.174) 2.536 15.516 ( -0.066 0.000 3.326) 3.326 15.666 ( 0.360 0.000 -1.189) 1.243 15.793 ( -5.888 0.000 -0.268) 5.894 15.841 ( 0.071 0.000 -3.072) 3.073 16.641 ( 2.929 0.000 4.161) 5.089 16.838 ( -2.730 0.000 -3.157) 4.174 16.903 ( -5.268 0.000 0.953) 5.354 16.952 ( 28.287 0.000 -0.753) 28.297 ======================= Grid point 50 (18/56) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 8.534 0.000 13.049) 15.592 0.523 ( 6.878 0.000 16.295) 17.687 1.042 ( -9.767 0.000 -10.067) 14.026 1.147 ( 3.327 0.000 -9.335) 9.910 1.211 ( 24.295 0.000 20.061) 31.506 1.259 ( -3.938 0.000 1.795) 4.328 1.347 ( 3.763 0.000 -1.255) 3.967 1.485 ( -5.893 0.000 -0.980) 5.974 1.494 ( -1.116 0.000 1.989) 2.280 1.563 ( 7.124 0.000 -1.707) 7.326 1.657 ( -6.093 0.000 -3.808) 7.185 1.720 ( -1.569 0.000 -0.076) 1.571 1.844 ( 0.163 0.000 4.759) 4.762 1.848 ( -3.877 0.000 -2.686) 4.716 1.897 ( 3.282 0.000 1.080) 3.456 1.927 ( 0.096 0.000 2.406) 2.408 2.054 ( -1.033 0.000 8.598) 8.660 2.161 ( 3.693 0.000 -2.057) 4.227 2.162 ( 5.263 0.000 -1.652) 5.516 2.224 ( -2.885 0.000 -0.223) 2.894 2.270 ( 2.253 0.000 -10.832) 11.064 2.369 ( 2.469 0.000 -3.335) 4.149 2.402 ( -1.865 0.000 0.274) 1.885 2.448 ( 0.220 0.000 -6.115) 6.119 2.492 ( -0.575 0.000 -3.294) 3.343 2.519 ( 0.090 0.000 -1.370) 1.373 2.597 ( 0.796 0.000 6.872) 6.918 2.684 ( 1.661 0.000 -2.756) 3.217 2.691 ( -6.273 0.000 -7.271) 9.603 2.708 ( -0.125 0.000 -2.359) 2.362 2.832 ( 0.810 0.000 1.577) 1.773 2.931 ( -3.408 0.000 1.755) 3.833 2.988 ( 0.843 0.000 -4.592) 4.668 2.994 ( -8.423 0.000 1.929) 8.641 3.064 ( -2.560 0.000 -1.395) 2.915 3.160 ( -2.490 0.000 -1.222) 2.774 3.202 ( -5.067 0.000 2.040) 5.462 3.313 ( 0.815 0.000 1.100) 1.368 3.427 ( -4.284 0.000 2.083) 4.764 3.479 ( 0.506 0.000 -0.714) 0.875 3.500 ( 1.698 0.000 3.426) 3.824 3.563 ( 1.996 0.000 2.784) 3.425 3.751 ( 1.231 0.000 3.094) 3.330 3.802 ( 2.271 0.000 -2.624) 3.470 3.820 ( -8.341 0.000 3.155) 8.917 3.879 ( 4.623 0.000 6.917) 8.319 4.382 ( -0.404 0.000 1.900) 1.943 4.404 ( -3.765 0.000 -1.456) 4.037 4.549 ( 4.138 0.000 2.309) 4.739 4.610 ( 3.960 0.000 -0.786) 4.037 4.829 ( 0.002 0.000 6.870) 6.870 5.007 ( -0.874 0.000 -1.944) 2.132 5.181 ( -7.486 0.000 -5.064) 9.039 5.181 ( -5.075 0.000 -3.287) 6.047 5.309 ( -6.625 0.000 2.514) 7.086 5.428 ( -4.973 0.000 0.598) 5.009 5.755 ( -8.204 0.000 6.534) 10.488 5.950 ( -0.814 0.000 6.037) 6.092 5.978 ( -10.532 0.000 -3.202) 11.008 6.269 ( -9.208 0.000 -12.724) 15.706 6.372 ( 7.782 0.000 12.109) 14.394 6.398 ( 4.983 0.000 -1.718) 5.271 7.039 ( 3.586 0.000 -0.229) 3.593 7.053 ( -6.445 0.000 -3.972) 7.571 7.171 ( 6.893 0.000 3.006) 7.520 7.425 ( 17.739 0.000 -16.587) 24.286 7.661 ( -0.838 0.000 6.388) 6.443 7.912 ( 5.063 0.000 3.957) 6.427 11.955 ( -2.062 0.000 -1.442) 2.516 11.988 ( -1.694 0.000 -1.613) 2.339 12.426 ( 2.637 0.000 5.357) 5.970 12.496 ( 7.565 0.000 7.745) 10.827 13.489 ( -5.157 0.000 -1.923) 5.504 13.987 ( 0.149 0.000 -4.834) 4.837 14.225 ( 9.647 0.000 -10.788) 14.472 14.241 ( 3.597 0.000 -1.317) 3.831 15.515 ( -0.645 0.000 3.514) 3.573 15.640 ( -5.688 0.000 6.770) 8.842 15.666 ( -0.162 0.000 -1.809) 1.817 15.836 ( -0.167 0.000 -1.832) 1.840 16.628 ( -4.555 0.000 1.973) 4.963 16.752 ( -3.455 0.000 -5.209) 6.250 16.868 ( 2.445 0.000 -0.200) 2.453 17.237 ( 0.575 0.000 -1.835) 1.923 ======================= Grid point 51 (19/56) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 5.599 0.000 13.532) 14.644 0.811 ( 17.871 0.000 2.688) 18.072 0.876 ( -3.480 0.000 -6.627) 7.485 1.158 ( -4.040 0.000 3.649) 5.443 1.226 ( 5.496 0.000 -12.999) 14.113 1.346 ( -6.779 0.000 -4.600) 8.192 1.396 ( -3.468 0.000 1.036) 3.620 1.446 ( -2.777 0.000 1.522) 3.166 1.505 ( 2.547 0.000 -2.945) 3.893 1.571 ( -7.507 0.000 6.209) 9.742 1.722 ( 1.583 0.000 -6.386) 6.579 1.747 ( 7.070 0.000 -1.868) 7.312 1.774 ( 4.844 0.000 6.141) 7.822 1.848 ( 1.501 0.000 1.444) 2.083 1.969 ( 2.352 0.000 2.625) 3.525 1.980 ( 4.901 0.000 4.108) 6.395 2.129 ( 5.489 0.000 2.759) 6.144 2.131 ( -3.949 0.000 3.738) 5.438 2.225 ( 1.021 0.000 -3.084) 3.248 2.263 ( -0.125 0.000 1.174) 1.180 2.286 ( 1.643 0.000 -2.631) 3.101 2.404 ( -1.310 0.000 -7.930) 8.038 2.429 ( 3.840 0.000 -5.631) 6.816 2.443 ( 4.180 0.000 5.164) 6.644 2.487 ( -2.065 0.000 -0.379) 2.100 2.522 ( -1.859 0.000 2.170) 2.857 2.536 ( 0.878 0.000 -0.217) 0.905 2.571 ( -3.050 0.000 -3.066) 4.325 2.699 ( -2.694 0.000 1.768) 3.223 2.740 ( -0.962 0.000 -0.233) 0.990 2.781 ( -5.263 0.000 -2.492) 5.824 2.836 ( -4.031 0.000 3.386) 5.264 2.850 ( -4.269 0.000 0.613) 4.313 2.929 ( 1.211 0.000 -1.642) 2.040 3.016 ( -1.337 0.000 -4.135) 4.346 3.113 ( -1.362 0.000 -2.656) 2.985 3.196 ( 0.517 0.000 -3.036) 3.079 3.321 ( -0.036 0.000 0.166) 0.170 3.337 ( -2.307 0.000 4.408) 4.975 3.470 ( -2.634 0.000 0.210) 2.642 3.503 ( 0.102 0.000 -3.667) 3.668 3.594 ( -0.753 0.000 2.652) 2.757 3.646 ( -1.892 0.000 3.643) 4.105 3.860 ( 1.513 0.000 -0.065) 1.514 3.864 ( 2.711 0.000 1.927) 3.326 3.928 ( -0.662 0.000 4.073) 4.127 4.325 ( -2.917 0.000 -0.263) 2.929 4.387 ( 0.296 0.000 0.223) 0.370 4.622 ( 1.680 0.000 1.606) 2.325 4.671 ( 1.148 0.000 -2.615) 2.856 4.821 ( -1.103 0.000 5.784) 5.888 4.969 ( -1.427 0.000 -2.526) 2.901 5.066 ( -3.635 0.000 -1.218) 3.834 5.080 ( -0.283 0.000 -0.657) 0.715 5.239 ( -1.460 0.000 4.528) 4.757 5.284 ( -6.965 0.000 0.749) 7.006 5.657 ( -2.734 0.000 2.086) 3.439 5.757 ( -8.131 0.000 -1.622) 8.291 5.950 ( -1.206 0.000 3.879) 4.062 5.990 ( -8.944 0.000 -8.562) 12.382 6.520 ( 3.296 0.000 8.690) 9.294 6.617 ( 9.932 0.000 -3.126) 10.412 6.933 ( -2.685 0.000 -0.296) 2.701 7.088 ( 0.948 0.000 -0.717) 1.189 7.289 ( 3.673 0.000 0.845) 3.769 7.549 ( -0.256 0.000 -6.243) 6.248 7.810 ( 9.654 0.000 -2.594) 9.997 7.984 ( 0.608 0.000 3.058) 3.118 11.944 ( 0.709 0.000 -3.643) 3.711 11.972 ( 0.247 0.000 -2.341) 2.354 12.496 ( 2.548 0.000 7.425) 7.850 12.623 ( 1.970 0.000 8.581) 8.804 13.436 ( 0.850 0.000 -1.093) 1.385 13.981 ( 0.120 0.000 -7.180) 7.181 14.305 ( 2.181 0.000 -1.285) 2.531 14.314 ( 1.602 0.000 -7.073) 7.252 15.504 ( -0.653 0.000 3.663) 3.721 15.577 ( -1.860 0.000 6.700) 6.954 15.657 ( -0.219 0.000 -2.390) 2.400 15.829 ( -0.232 0.000 -1.722) 1.738 16.536 ( -3.121 0.000 -0.883) 3.244 16.687 ( -1.679 0.000 -6.203) 6.426 16.939 ( 3.163 0.000 2.270) 3.894 17.184 ( -3.901 0.000 2.506) 4.636 ======================= Grid point 52 (20/56) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( -4.135 0.000 8.492) 9.445 0.925 ( 7.086 0.000 2.020) 7.368 1.083 ( -13.944 0.000 -9.561) 16.907 1.137 ( 0.804 0.000 2.907) 3.016 1.199 ( 15.081 0.000 2.103) 15.227 1.298 ( -8.497 0.000 4.652) 9.687 1.319 ( 4.669 0.000 -10.550) 11.537 1.351 ( -0.218 0.000 -0.734) 0.766 1.533 ( 1.049 0.000 -1.122) 1.536 1.599 ( 3.697 0.000 -2.863) 4.676 1.653 ( -3.539 0.000 -5.705) 6.714 1.743 ( 2.588 0.000 -4.117) 4.863 1.919 ( -8.887 0.000 3.789) 9.661 1.938 ( 5.081 0.000 4.192) 6.587 1.941 ( 4.495 0.000 0.110) 4.497 1.993 ( -0.520 0.000 1.293) 1.393 2.128 ( -9.738 0.000 5.046) 10.967 2.138 ( -1.875 0.000 -5.090) 5.424 2.146 ( -4.023 0.000 4.814) 6.274 2.279 ( 0.235 0.000 -2.435) 2.446 2.359 ( -1.956 0.000 -8.549) 8.770 2.370 ( 5.691 0.000 3.346) 6.602 2.410 ( -3.420 0.000 1.319) 3.666 2.454 ( -1.145 0.000 1.265) 1.707 2.516 ( -1.936 0.000 1.862) 2.686 2.518 ( -1.895 0.000 0.169) 1.902 2.529 ( 0.039 0.000 5.850) 5.850 2.610 ( 6.499 0.000 6.435) 9.145 2.619 ( 4.835 0.000 -1.560) 5.080 2.733 ( -0.251 0.000 2.672) 2.683 2.781 ( 2.470 0.000 -0.762) 2.584 2.800 ( 3.597 0.000 -1.829) 4.035 2.880 ( 1.047 0.000 -1.353) 1.711 2.949 ( -0.181 0.000 -1.732) 1.742 3.011 ( 1.724 0.000 -2.796) 3.285 3.107 ( 2.072 0.000 -6.217) 6.553 3.132 ( -1.412 0.000 -2.681) 3.030 3.300 ( -2.766 0.000 -3.344) 4.340 3.391 ( 2.923 0.000 6.115) 6.778 3.409 ( -0.897 0.000 -1.952) 2.148 3.487 ( -0.502 0.000 -3.814) 3.846 3.571 ( -1.375 0.000 -0.096) 1.378 3.678 ( 3.184 0.000 7.077) 7.761 3.775 ( -7.530 0.000 2.075) 7.810 3.897 ( 0.014 0.000 1.752) 1.752 3.938 ( 0.229 0.000 -0.850) 0.880 4.294 ( 0.229 0.000 0.619) 0.660 4.368 ( -1.784 0.000 -2.126) 2.775 4.624 ( -1.474 0.000 0.516) 1.562 4.666 ( -0.424 0.000 -0.931) 1.022 4.817 ( -0.594 0.000 3.521) 3.570 4.965 ( 1.551 0.000 -1.812) 2.385 5.038 ( -0.092 0.000 1.965) 1.968 5.102 ( -0.408 0.000 0.756) 0.859 5.215 ( -0.463 0.000 1.562) 1.629 5.227 ( 4.280 0.000 0.373) 4.297 5.605 ( -2.479 0.000 0.755) 2.592 5.668 ( 0.410 0.000 -0.379) 0.559 5.898 ( -3.450 0.000 -0.470) 3.482 5.944 ( 5.458 0.000 -2.643) 6.064 6.529 ( -3.254 0.000 5.975) 6.803 6.755 ( 2.813 0.000 -1.988) 3.445 6.944 ( 2.761 0.000 2.994) 4.073 7.081 ( -1.272 0.000 -2.059) 2.420 7.328 ( -0.340 0.000 0.751) 0.824 7.496 ( -3.471 0.000 -5.443) 6.455 7.952 ( -3.392 0.000 0.196) 3.397 7.977 ( 6.069 0.000 -0.780) 6.119 11.956 ( 0.668 0.000 -3.882) 3.939 11.975 ( 0.179 0.000 -2.645) 2.651 12.572 ( 3.643 0.000 10.179) 10.812 12.619 ( -2.604 0.000 5.238) 5.850 13.494 ( 3.351 0.000 3.689) 4.984 13.952 ( -1.894 0.000 -11.913) 12.063 14.304 ( -1.465 0.000 -4.165) 4.415 14.322 ( -0.511 0.000 -1.629) 1.707 15.502 ( -0.156 0.000 3.367) 3.371 15.562 ( -0.557 0.000 6.941) 6.963 15.652 ( 0.113 0.000 -2.358) 2.360 15.823 ( 0.108 0.000 -2.593) 2.595 16.497 ( -0.542 0.000 -0.498) 0.736 16.657 ( -0.344 0.000 -7.087) 7.096 17.000 ( 1.975 0.000 4.018) 4.477 17.097 ( -4.378 0.000 1.781) 4.726 ======================= Grid point 53 (21/56) ======================= q-point: (-0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( -8.144 0.000 9.327) 12.382 0.712 ( -18.162 0.000 -7.785) 19.760 1.061 ( -4.321 0.000 7.027) 8.250 1.144 ( 10.688 0.000 -3.668) 11.300 1.277 ( 4.139 0.000 2.368) 4.769 1.294 ( -6.119 0.000 -3.835) 7.221 1.368 ( 2.044 0.000 -2.211) 3.011 1.477 ( 1.621 0.000 1.953) 2.538 1.500 ( -1.148 0.000 -6.483) 6.583 1.592 ( -3.901 0.000 2.714) 4.753 1.613 ( -9.810 0.000 1.690) 9.955 1.657 ( 2.061 0.000 -1.113) 2.342 1.788 ( -2.946 0.000 2.642) 3.957 1.920 ( -5.012 0.000 -0.347) 5.024 2.040 ( 6.155 0.000 -0.990) 6.234 2.052 ( 6.503 0.000 -4.911) 8.149 2.076 ( 5.529 0.000 7.352) 9.199 2.120 ( 0.684 0.000 0.512) 0.854 2.159 ( 3.947 0.000 2.788) 4.832 2.267 ( -2.368 0.000 0.582) 2.438 2.285 ( -8.727 0.000 2.797) 9.164 2.294 ( -2.672 0.000 -8.070) 8.501 2.341 ( -2.264 0.000 -1.303) 2.612 2.354 ( -4.132 0.000 -2.982) 5.096 2.504 ( -0.689 0.000 2.788) 2.872 2.535 ( -2.100 0.000 -1.583) 2.630 2.625 ( 1.988 0.000 5.961) 6.284 2.649 ( -3.353 0.000 -2.345) 4.091 2.720 ( 1.790 0.000 -1.557) 2.372 2.748 ( 8.797 0.000 -2.208) 9.070 2.834 ( 4.049 0.000 2.542) 4.781 2.872 ( 1.212 0.000 -4.971) 5.116 2.939 ( -0.931 0.000 3.280) 3.410 2.952 ( 6.607 0.000 1.428) 6.759 3.090 ( 4.872 0.000 -1.814) 5.199 3.159 ( -7.418 0.000 -10.064) 12.502 3.171 ( 2.495 0.000 -4.714) 5.334 3.200 ( 5.715 0.000 4.431) 7.231 3.370 ( -0.665 0.000 -2.547) 2.633 3.495 ( -0.045 0.000 4.659) 4.659 3.499 ( 4.307 0.000 4.401) 6.158 3.527 ( -2.355 0.000 -1.110) 2.604 3.636 ( -2.902 0.000 -4.221) 5.123 3.771 ( 2.293 0.000 7.796) 8.126 3.880 ( -0.635 0.000 5.892) 5.926 3.912 ( -2.429 0.000 -0.524) 2.485 4.336 ( -0.459 0.000 -0.754) 0.883 4.341 ( 3.848 0.000 0.716) 3.914 4.569 ( -3.267 0.000 0.248) 3.276 4.636 ( -2.937 0.000 -0.720) 3.024 4.802 ( -0.660 0.000 4.159) 4.212 4.987 ( 0.303 0.000 -1.494) 1.524 5.075 ( 3.823 0.000 -0.225) 3.830 5.137 ( 4.115 0.000 -0.336) 4.128 5.277 ( 5.651 0.000 3.115) 6.452 5.382 ( 7.954 0.000 -1.331) 8.065 5.578 ( 1.070 0.000 4.477) 4.604 5.768 ( 8.613 0.000 -1.283) 8.708 5.821 ( -3.010 0.000 -2.778) 4.096 6.137 ( 10.234 0.000 -3.221) 10.729 6.406 ( -8.853 0.000 4.903) 10.121 6.741 ( -2.905 0.000 1.565) 3.300 7.025 ( 3.542 0.000 1.944) 4.040 7.028 ( -3.213 0.000 -3.083) 4.453 7.264 ( -5.962 0.000 1.121) 6.066 7.393 ( -4.982 0.000 -5.388) 7.339 7.863 ( -4.168 0.000 -2.214) 4.720 8.074 ( 3.178 0.000 0.930) 3.311 11.958 ( 0.262 0.000 -3.546) 3.556 11.973 ( 0.315 0.000 -2.437) 2.458 12.544 ( -4.901 0.000 3.247) 5.879 12.708 ( 7.932 0.000 14.548) 16.570 13.569 ( 2.769 0.000 6.228) 6.816 13.830 ( -8.176 0.000 -22.286) 23.738 14.239 ( -4.132 0.000 -1.448) 4.378 14.280 ( -2.867 0.000 -2.021) 3.508 15.505 ( -0.036 0.000 2.987) 2.988 15.585 ( 1.974 0.000 9.417) 9.622 15.653 ( 0.285 0.000 -2.005) 2.026 15.828 ( 0.736 0.000 -3.275) 3.357 16.506 ( 1.379 0.000 0.441) 1.448 16.633 ( -1.180 0.000 -8.351) 8.434 17.005 ( -4.267 0.000 1.133) 4.415 17.032 ( -0.010 0.000 5.459) 5.459 ======================= Grid point 54 (22/56) ======================= q-point: (-0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( -10.956 0.000 6.098) 12.539 0.438 ( -7.036 0.000 13.921) 15.597 0.986 ( -20.503 0.000 20.304) 28.855 1.031 ( 3.013 0.000 -2.809) 4.119 1.265 ( -8.030 0.000 -2.717) 8.477 1.338 ( -2.829 0.000 -4.065) 4.953 1.353 ( 2.757 0.000 2.173) 3.510 1.413 ( 11.153 0.000 -3.816) 11.787 1.524 ( 3.733 0.000 -1.732) 4.115 1.603 ( 4.333 0.000 -5.007) 6.622 1.617 ( -5.846 0.000 -3.149) 6.640 1.688 ( 3.973 0.000 1.527) 4.256 1.750 ( -1.312 0.000 0.708) 1.491 1.851 ( -1.750 0.000 2.291) 2.883 2.002 ( -3.809 0.000 1.383) 4.052 2.023 ( -9.824 0.000 7.653) 12.453 2.133 ( -0.275 0.000 4.060) 4.069 2.155 ( -2.494 0.000 -7.159) 7.581 2.184 ( -0.077 0.000 7.076) 7.076 2.278 ( 1.468 0.000 -1.664) 2.219 2.296 ( 3.352 0.000 7.390) 8.115 2.309 ( 4.291 0.000 0.609) 4.334 2.312 ( 0.134 0.000 -3.479) 3.482 2.386 ( 8.753 0.000 -11.469) 14.428 2.440 ( -1.339 0.000 -5.255) 5.423 2.481 ( -1.777 0.000 0.223) 1.791 2.580 ( -1.310 0.000 -6.147) 6.285 2.609 ( -1.798 0.000 -4.661) 4.996 2.779 ( 2.316 0.000 -5.250) 5.738 2.869 ( -1.941 0.000 2.377) 3.069 2.874 ( -4.663 0.000 -4.784) 6.680 2.908 ( -0.224 0.000 -4.906) 4.911 2.968 ( 3.814 0.000 2.258) 4.433 2.976 ( 6.430 0.000 1.867) 6.696 3.145 ( 5.956 0.000 4.093) 7.227 3.158 ( 0.912 0.000 -1.117) 1.442 3.200 ( 0.502 0.000 -2.443) 2.494 3.327 ( 2.824 0.000 -0.088) 2.825 3.369 ( 2.855 0.000 2.648) 3.894 3.418 ( -4.425 0.000 6.762) 8.081 3.557 ( 3.437 0.000 2.442) 4.216 3.596 ( 3.694 0.000 5.923) 6.980 3.645 ( 1.995 0.000 -4.737) 5.140 3.704 ( -6.902 0.000 -0.788) 6.947 3.845 ( -3.128 0.000 -0.407) 3.154 3.981 ( 7.275 0.000 11.539) 13.641 4.350 ( 1.611 0.000 1.041) 1.918 4.433 ( 3.879 0.000 -0.713) 3.944 4.502 ( -2.719 0.000 1.040) 2.911 4.562 ( -2.815 0.000 1.416) 3.151 4.794 ( -1.394 0.000 3.615) 3.874 4.992 ( 0.422 0.000 -0.356) 0.552 5.181 ( 5.516 0.000 -3.448) 6.505 5.235 ( 4.960 0.000 -3.539) 6.093 5.412 ( 5.000 0.000 3.411) 6.053 5.522 ( 4.803 0.000 -2.790) 5.555 5.712 ( 9.534 0.000 8.198) 12.574 5.805 ( 3.938 0.000 4.863) 6.257 5.999 ( 11.454 0.000 -2.737) 11.777 6.187 ( -10.853 0.000 5.403) 12.124 6.243 ( -1.201 0.000 -7.470) 7.566 6.734 ( 3.110 0.000 2.436) 3.951 6.940 ( -3.949 0.000 0.208) 3.955 7.037 ( -4.950 0.000 -4.337) 6.581 7.088 ( -9.352 0.000 -0.680) 9.377 7.292 ( -2.669 0.000 -2.209) 3.465 7.788 ( -1.856 0.000 -1.733) 2.539 8.107 ( -1.501 0.000 -3.009) 3.363 11.969 ( 1.705 0.000 -1.941) 2.583 11.995 ( 2.113 0.000 -1.503) 2.593 12.425 ( -6.006 0.000 2.680) 6.577 13.010 ( 18.723 0.000 15.402) 24.244 13.429 ( -27.161 0.000 -31.041) 41.247 13.627 ( 1.196 0.000 5.995) 6.113 14.134 ( -5.114 0.000 2.248) 5.586 14.208 ( -2.891 0.000 -2.513) 3.830 15.510 ( 0.085 0.000 3.066) 3.067 15.658 ( 0.452 0.000 -1.450) 1.519 15.709 ( 8.385 0.000 10.384) 13.347 15.839 ( 0.674 0.000 -3.596) 3.658 16.559 ( 3.337 0.000 1.923) 3.851 16.590 ( 0.479 0.000 -2.272) 2.322 16.922 ( -3.550 0.000 0.212) 3.557 17.004 ( -3.561 0.000 5.110) 6.228 ======================= Grid point 55 (23/56) ======================= q-point: ( 0.00 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 1.536 6.912 16.152) 17.636 0.564 ( -0.068 13.142 12.840) 18.374 0.928 ( 3.070 15.714 20.011) 25.628 1.195 ( 4.418 3.745 -8.994) 10.698 1.220 ( 1.180 5.883 -4.475) 7.485 1.305 ( -3.476 0.828 -2.757) 4.514 1.380 ( -3.583 5.710 -1.599) 6.929 1.468 ( -0.135 -0.950 -4.311) 4.416 1.588 ( -1.646 0.615 -2.251) 2.856 1.611 ( 0.349 1.406 4.749) 4.965 1.627 ( 2.613 -1.475 -0.999) 3.162 1.721 ( -1.433 0.256 -1.012) 1.773 1.803 ( -1.720 1.294 3.910) 4.463 1.846 ( 2.747 2.931 3.660) 5.434 1.938 ( 0.500 0.911 1.887) 2.155 1.973 ( -0.163 0.957 2.742) 2.909 2.070 ( -1.233 -2.256 1.497) 2.975 2.128 ( -1.404 0.223 5.394) 5.578 2.181 ( -0.126 4.316 -6.470) 7.778 2.271 ( -2.570 -0.542 -5.985) 6.536 2.319 ( -2.123 -1.617 1.740) 3.186 2.331 ( 0.717 1.859 -0.031) 1.993 2.382 ( 1.868 0.923 3.054) 3.698 2.421 ( 2.447 -2.272 -3.404) 4.768 2.464 ( 0.431 2.694 -3.729) 4.621 2.548 ( 1.162 -4.180 -7.172) 8.382 2.572 ( -1.261 1.724 -8.170) 8.445 2.586 ( 2.016 1.225 0.510) 2.413 2.721 ( 0.910 -3.852 -3.932) 5.578 2.770 ( -1.454 -1.987 0.761) 2.577 2.803 ( 1.102 -2.829 -7.162) 7.778 2.869 ( -1.129 -1.275 -2.372) 2.920 2.966 ( 0.310 -4.094 2.667) 4.896 3.107 ( -2.671 -0.928 3.548) 4.536 3.109 ( -1.209 -1.191 -1.749) 2.437 3.204 ( -1.530 -3.138 1.766) 3.913 3.252 ( 3.588 -0.925 3.538) 5.123 3.278 ( -1.211 1.397 -1.926) 2.670 3.408 ( 0.380 -0.549 2.245) 2.342 3.458 ( -0.544 -0.046 4.195) 4.231 3.539 ( 1.629 3.175 3.290) 4.854 3.607 ( 2.214 -3.167 6.771) 7.796 3.655 ( -3.934 1.553 -0.325) 4.242 3.747 ( 3.212 1.019 2.750) 4.350 3.773 ( 1.610 -1.483 3.439) 4.076 4.038 ( -4.935 -2.263 -8.506) 10.091 4.345 ( 1.284 -5.797 0.622) 5.970 4.403 ( 1.301 -0.986 -2.925) 3.350 4.506 ( -1.000 -3.897 2.178) 4.575 4.564 ( 1.903 0.478 -0.579) 2.046 4.796 ( -0.692 1.284 4.012) 4.269 4.950 ( 1.856 -4.640 0.296) 5.006 5.272 ( -0.800 1.960 -4.951) 5.385 5.300 ( 0.057 -1.250 -4.144) 4.329 5.469 ( -1.649 1.429 1.332) 2.557 5.532 ( -3.463 3.802 -2.319) 5.642 5.863 ( 0.255 -4.244 6.895) 8.101 5.960 ( 0.048 -0.606 4.536) 4.576 6.046 ( 10.839 -0.497 1.826) 11.003 6.124 ( -1.976 -6.174 3.016) 7.150 6.315 ( 0.725 3.003 3.242) 4.479 6.427 ( 1.361 -7.241 10.070) 12.477 6.698 ( -12.060 -1.657 -7.862) 14.491 6.900 ( 0.212 -4.734 -5.888) 7.558 7.198 ( 2.340 -0.037 4.543) 5.110 7.315 ( 5.774 6.135 -2.366) 8.751 7.770 ( -0.167 6.013 6.245) 8.672 8.196 ( -6.009 11.440 -15.797) 20.409 12.002 ( -0.046 -1.137 -0.435) 1.219 12.012 ( -0.346 -1.271 -0.659) 1.472 12.348 ( 1.625 -1.163 3.199) 3.772 12.460 ( -12.902 -6.147 2.641) 14.533 13.395 ( 8.542 -7.763 10.320) 15.483 13.745 ( 5.682 -5.060 -5.865) 9.606 14.067 ( -0.954 1.093 2.074) 2.531 14.179 ( 0.256 -0.470 -1.919) 1.992 15.531 ( -0.068 0.829 4.127) 4.210 15.571 ( -0.223 2.157 4.236) 4.759 15.887 ( -0.232 4.212 -2.719) 5.018 16.111 ( -5.510 11.120 -14.472) 19.065 16.636 ( 2.094 -0.354 3.581) 4.164 16.817 ( -1.797 -1.925 -2.724) 3.788 16.916 ( -4.677 1.086 0.912) 4.887 16.970 ( 18.080 0.859 -1.198) 18.140 ======================= Grid point 56 (24/56) ======================= q-point: ( 0.17 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 6.968 6.722 11.759) 15.232 0.674 ( 6.308 12.884 11.618) 18.460 1.064 ( -8.953 2.517 -8.422) 12.547 1.186 ( 6.762 3.483 7.980) 11.025 1.226 ( 5.245 5.244 -6.672) 9.976 1.373 ( 3.372 3.455 -0.659) 4.872 1.411 ( 5.457 5.931 2.647) 8.483 1.496 ( -2.638 2.475 -1.995) 4.130 1.538 ( -1.533 3.369 4.992) 6.215 1.568 ( 6.247 -0.081 -2.960) 6.913 1.639 ( -2.591 0.927 1.405) 3.090 1.721 ( -3.407 0.770 -0.827) 3.589 1.806 ( 2.594 -1.408 2.413) 3.812 1.853 ( -2.364 -1.030 4.078) 4.825 1.938 ( 0.593 2.912 -3.216) 4.378 1.982 ( 1.458 0.317 -1.124) 1.869 2.067 ( -3.407 2.553 7.676) 8.777 2.105 ( 2.303 -1.438 1.763) 3.237 2.181 ( -2.146 1.426 1.597) 3.031 2.231 ( 3.819 1.320 -4.802) 6.276 2.307 ( 2.352 1.420 -3.342) 4.327 2.363 ( -1.214 -1.864 2.478) 3.330 2.380 ( 1.097 -1.314 -5.131) 5.409 2.414 ( -0.913 -1.890 -6.649) 6.973 2.497 ( 1.517 2.310 -6.960) 7.489 2.546 ( 1.414 1.485 1.066) 2.311 2.577 ( -0.862 -4.867 -3.442) 6.024 2.621 ( 0.041 1.825 4.125) 4.511 2.700 ( 1.591 0.850 -2.640) 3.198 2.744 ( -4.213 -0.789 -4.788) 6.426 2.809 ( 2.403 -2.075 1.565) 3.540 2.893 ( -3.329 -2.707 0.689) 4.346 2.938 ( 1.023 -3.102 -2.625) 4.190 3.015 ( -4.777 -3.856 -1.543) 6.330 3.051 ( -5.106 1.612 1.301) 5.510 3.148 ( -3.361 -3.004 1.111) 4.643 3.212 ( -4.259 2.708 -2.481) 5.623 3.308 ( 1.718 -0.565 1.125) 2.130 3.441 ( -3.457 1.429 1.306) 3.962 3.454 ( -0.703 -1.207 0.772) 1.596 3.503 ( 2.825 -3.553 5.983) 7.510 3.556 ( -3.432 1.873 -0.226) 3.917 3.714 ( -3.764 -3.029 3.197) 5.793 3.747 ( 3.614 -0.727 3.729) 5.244 3.856 ( 3.189 -1.730 4.861) 6.065 3.912 ( -2.085 2.672 -4.171) 5.374 4.327 ( -2.001 -3.955 -0.561) 4.468 4.412 ( -1.300 -0.995 1.747) 2.394 4.512 ( 2.751 -3.551 -0.546) 4.525 4.611 ( 2.250 -1.632 0.310) 2.797 4.794 ( -0.808 -1.784 4.604) 5.004 4.975 ( -0.357 -3.040 -0.931) 3.199 5.164 ( -6.898 0.251 -3.597) 7.784 5.223 ( -4.536 2.096 -4.680) 6.846 5.352 ( -6.419 3.102 2.646) 7.605 5.450 ( -5.384 2.165 1.113) 5.909 5.747 ( -7.057 -0.365 4.354) 8.300 5.897 ( -3.568 -1.630 2.236) 4.516 6.046 ( -6.595 3.235 2.424) 7.736 6.254 ( -0.954 -1.649 -6.618) 6.887 6.369 ( 4.159 1.887 4.673) 6.534 6.456 ( 2.821 2.873 0.768) 4.099 6.677 ( 10.461 -18.696 3.557) 21.717 6.989 ( 2.838 -5.707 -5.073) 8.146 7.174 ( 0.695 0.643 1.405) 1.695 7.530 ( 9.004 3.396 -6.238) 11.468 7.786 ( 1.432 8.308 8.102) 11.693 8.088 ( -0.760 11.546 -8.446) 14.326 11.958 ( -1.549 0.297 -1.456) 2.146 11.981 ( -1.230 -0.539 -1.411) 1.948 12.417 ( 3.144 -0.917 4.263) 5.376 12.476 ( 7.137 -2.023 6.165) 9.646 13.447 ( -2.248 -3.712 -0.516) 4.370 13.869 ( 4.081 -13.451 -6.811) 15.620 14.109 ( 4.280 -2.473 2.207) 5.414 14.231 ( 3.934 -1.269 -2.368) 4.764 15.537 ( -0.059 0.205 4.216) 4.222 15.561 ( -1.146 3.325 4.058) 5.369 15.867 ( -1.277 4.237 -2.384) 5.027 15.945 ( -6.075 11.779 -6.201) 14.632 16.622 ( -3.923 -0.509 2.162) 4.508 16.741 ( -3.362 -1.197 -4.502) 5.745 16.880 ( 1.821 1.198 -0.408) 2.217 17.191 ( 2.208 -3.833 0.134) 4.425 ======================= Grid point 57 (25/56) ======================= q-point: ( 0.33 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 7.747 6.761 9.385) 13.921 0.863 ( 8.594 6.303 2.478) 10.941 0.929 ( 1.527 5.467 -3.678) 6.764 1.204 ( -3.505 5.132 -0.994) 6.294 1.266 ( 3.087 3.423 -6.163) 7.696 1.363 ( -4.769 1.305 -1.944) 5.313 1.436 ( -6.371 2.682 -0.931) 6.974 1.473 ( 0.151 2.166 0.342) 2.198 1.535 ( 0.417 2.854 -2.617) 3.895 1.578 ( -3.861 0.529 3.765) 5.419 1.710 ( 0.187 0.439 -3.630) 3.662 1.751 ( 11.090 0.520 3.796) 11.733 1.830 ( 0.817 3.717 -3.998) 5.520 1.881 ( 3.423 1.618 4.125) 5.599 1.965 ( 1.230 1.279 0.626) 1.881 2.016 ( 1.526 1.318 1.127) 2.310 2.064 ( 1.882 -3.092 3.002) 4.703 2.094 ( 0.246 -2.754 0.334) 2.785 2.237 ( 2.304 0.389 2.251) 3.244 2.284 ( -1.623 0.677 -0.968) 2.007 2.293 ( -0.505 -1.072 -0.790) 1.424 2.376 ( 4.819 -0.738 -0.594) 4.912 2.418 ( 1.246 0.628 1.193) 1.836 2.438 ( 2.336 1.120 -3.870) 4.657 2.489 ( -1.966 -0.690 -1.017) 2.319 2.534 ( -4.991 -0.472 1.848) 5.343 2.577 ( 1.452 1.230 1.797) 2.617 2.589 ( 1.660 2.895 -3.388) 4.755 2.666 ( -1.306 -2.674 -0.157) 2.980 2.749 ( -2.539 1.653 -2.842) 4.154 2.774 ( -6.505 0.259 3.427) 7.357 2.826 ( -3.620 -0.933 3.025) 4.809 2.876 ( -1.832 0.569 0.972) 2.150 2.929 ( 1.106 0.242 -5.477) 5.593 2.987 ( 0.050 -2.581 -3.397) 4.267 3.087 ( -2.407 -2.158 -2.907) 4.347 3.170 ( 0.025 -2.232 -2.856) 3.625 3.329 ( -1.971 -0.770 3.883) 4.422 3.346 ( -0.810 1.471 -0.974) 1.941 3.436 ( -1.126 -2.556 -1.064) 2.989 3.491 ( -2.133 -1.110 -1.430) 2.798 3.581 ( -0.812 -1.453 3.137) 3.552 3.637 ( -0.777 -0.849 3.277) 3.473 3.790 ( 1.352 -2.513 -0.722) 2.944 3.896 ( -0.820 -1.046 4.160) 4.367 3.914 ( 0.059 -1.583 0.951) 1.847 4.290 ( -1.110 -2.455 -0.182) 2.700 4.383 ( -1.481 -1.417 0.773) 2.191 4.568 ( 1.798 -4.098 -0.428) 4.495 4.640 ( -0.108 -3.489 -1.089) 3.656 4.779 ( -0.471 -3.109 3.479) 4.689 4.937 ( -2.024 -3.642 -1.829) 4.550 5.068 ( -0.123 1.661 -0.357) 1.704 5.143 ( -2.057 4.601 -0.554) 5.070 5.262 ( -4.187 2.116 3.028) 5.583 5.308 ( -5.541 1.766 1.829) 6.096 5.655 ( -2.435 -0.103 0.039) 2.437 5.775 ( -5.425 1.615 -1.516) 5.859 5.957 ( -3.016 1.646 2.744) 4.397 6.055 ( -8.685 4.573 -5.065) 11.045 6.518 ( 3.966 0.052 7.964) 8.897 6.616 ( 8.591 -0.812 -1.860) 8.827 6.849 ( 5.161 -10.816 1.306) 12.055 6.965 ( -1.741 -4.499 -1.963) 5.209 7.251 ( 3.550 -0.992 0.581) 3.731 7.618 ( 1.228 3.742 -7.645) 8.600 7.871 ( 4.008 4.987 6.031) 8.792 8.092 ( 1.124 8.071 -4.253) 9.192 11.950 ( 0.651 0.572 -2.982) 3.106 11.973 ( 0.431 0.092 -2.020) 2.068 12.490 ( 2.571 -0.584 6.206) 6.743 12.598 ( 2.279 -2.447 6.975) 7.735 13.419 ( 0.925 -1.592 -1.193) 2.194 13.903 ( 0.804 -9.794 -9.347) 13.563 14.187 ( 1.856 -5.430 2.721) 6.351 14.306 ( 2.962 -1.584 -3.273) 4.690 15.541 ( -0.339 1.064 4.136) 4.284 15.544 ( -0.630 2.674 3.779) 4.672 15.816 ( -2.377 8.997 -3.074) 9.801 15.866 ( -1.360 4.215 -1.937) 4.834 16.539 ( -2.928 0.311 -0.609) 3.007 16.675 ( -1.836 -1.176 -5.479) 5.897 16.943 ( 3.051 0.421 1.974) 3.659 17.170 ( -2.966 -1.440 2.364) 4.057 ======================= Grid point 58 (26/56) ======================= q-point: (-0.50 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( -3.060 9.475 5.012) 11.147 0.951 ( 5.692 2.440 3.750) 7.240 1.084 ( -9.323 1.084 -7.387) 11.944 1.180 ( -2.508 2.976 -2.492) 4.621 1.229 ( 9.331 2.874 1.957) 9.958 1.303 ( 0.547 3.229 3.587) 4.857 1.377 ( 3.616 4.931 -4.616) 7.661 1.413 ( -3.049 3.303 -0.212) 4.500 1.556 ( 0.972 3.394 -4.244) 5.521 1.632 ( 0.425 1.043 -0.184) 1.141 1.684 ( 2.092 4.152 -4.177) 6.250 1.790 ( 0.020 2.968 -6.558) 7.198 1.898 ( 0.703 0.365 3.189) 3.286 1.939 ( -1.989 0.463 4.239) 4.705 1.983 ( -0.439 -0.377 0.714) 0.919 2.003 ( 3.615 3.408 2.377) 5.508 2.096 ( -2.126 -2.858 -2.073) 4.121 2.133 ( -3.124 -0.692 1.712) 3.629 2.144 ( -6.879 -0.420 2.531) 7.342 2.264 ( -1.222 -0.917 -1.571) 2.191 2.299 ( 1.980 -3.157 -4.018) 5.480 2.383 ( -2.720 -2.618 0.411) 3.797 2.418 ( -0.701 1.370 0.981) 1.825 2.450 ( -2.163 -0.856 1.255) 2.644 2.499 ( -4.608 -0.439 -1.444) 4.849 2.516 ( 1.669 0.751 2.922) 3.448 2.536 ( 5.021 -4.218 7.179) 9.724 2.588 ( -3.625 4.251 2.551) 6.141 2.678 ( 3.979 3.179 0.856) 5.164 2.693 ( 1.222 -2.072 1.476) 2.822 2.779 ( 0.782 -0.469 1.178) 1.490 2.823 ( 6.253 1.908 -1.466) 6.700 2.895 ( 0.318 0.868 -2.058) 2.256 2.960 ( 0.989 -1.041 -5.155) 5.351 2.995 ( 1.771 -0.275 1.236) 2.177 3.089 ( 3.373 -1.212 -6.075) 7.054 3.123 ( -0.740 -1.762 -2.890) 3.465 3.324 ( -3.405 2.514 -3.240) 5.331 3.354 ( 1.473 -3.070 5.297) 6.297 3.403 ( 0.354 -0.699 -1.998) 2.146 3.458 ( 0.175 -2.491 -3.388) 4.209 3.550 ( -0.526 -2.234 -0.817) 2.437 3.651 ( 0.267 -1.214 6.743) 6.857 3.764 ( -5.111 -1.061 1.824) 5.529 3.864 ( -1.169 -3.285 1.519) 3.803 3.916 ( 0.665 -2.461 -0.338) 2.571 4.280 ( -0.146 -1.433 0.650) 1.580 4.344 ( -1.495 -2.156 -1.513) 3.029 4.587 ( -0.325 -2.951 0.080) 2.969 4.620 ( -0.638 -3.932 -0.354) 3.999 4.787 ( 0.065 -2.773 2.152) 3.510 4.917 ( 0.458 -4.924 -1.889) 5.293 5.103 ( -0.378 5.390 1.563) 5.625 5.133 ( -0.345 2.936 1.190) 3.186 5.187 ( 3.044 0.085 2.455) 3.912 5.269 ( 0.955 1.607 0.255) 1.887 5.623 ( -0.553 1.178 0.069) 1.303 5.717 ( -0.875 4.109 -1.488) 4.457 5.902 ( -3.406 0.692 0.356) 3.494 5.964 ( 3.500 1.608 -2.284) 4.478 6.549 ( -1.793 1.595 6.118) 6.572 6.748 ( 2.717 -0.979 -0.136) 2.892 6.910 ( -1.959 -4.510 0.686) 4.965 6.947 ( 2.735 -8.748 -0.823) 9.203 7.294 ( 0.352 -0.138 1.655) 1.698 7.588 ( -2.694 4.629 -8.612) 10.142 7.912 ( -1.645 1.957 5.220) 5.813 8.128 ( 3.116 7.820 -3.822) 9.246 11.961 ( 0.559 0.516 -3.164) 3.254 11.979 ( 0.208 0.318 -2.298) 2.329 12.551 ( 1.667 -1.558 8.251) 8.560 12.608 ( -0.789 -1.516 4.748) 5.047 13.471 ( 2.920 -2.110 2.841) 4.588 13.867 ( -2.962 -9.573 -13.212) 16.582 14.196 ( -1.220 -4.353 3.201) 5.539 14.337 ( 0.321 -1.094 -3.182) 3.379 15.533 ( -0.595 2.865 3.529) 4.585 15.546 ( -0.263 0.672 4.245) 4.306 15.794 ( 1.053 9.719 -2.175) 10.015 15.851 ( 0.281 2.743 -2.461) 3.696 16.502 ( -0.530 0.501 -0.406) 0.835 16.643 ( -0.409 -1.298 -6.322) 6.467 17.003 ( 1.986 0.221 3.770) 4.266 17.095 ( -4.040 -0.284 1.450) 4.301 ======================= Grid point 59 (27/56) ======================= q-point: (-0.33 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( -11.206 6.697 2.591) 13.309 0.811 ( -10.024 9.800 -3.071) 14.352 1.064 ( -3.989 0.709 7.544) 8.563 1.154 ( 8.983 0.955 -1.692) 9.191 1.314 ( -0.655 4.167 3.371) 5.399 1.357 ( 0.636 5.059 -6.657) 8.385 1.424 ( 1.841 5.139 -0.106) 5.460 1.488 ( 2.283 1.335 -1.283) 2.939 1.543 ( -4.068 4.245 -4.507) 7.408 1.630 ( 1.203 3.532 1.551) 4.041 1.639 ( -0.806 0.598 1.191) 1.558 1.738 ( -8.653 8.741 -0.246) 12.302 1.840 ( -2.797 4.084 2.630) 5.606 1.898 ( -4.595 -2.421 -0.776) 5.252 1.967 ( 2.316 -4.743 -0.417) 5.295 1.993 ( 1.458 -2.913 0.594) 3.311 2.108 ( 5.352 1.186 1.633) 5.720 2.133 ( 5.493 -0.305 -2.646) 6.105 2.175 ( -0.179 -0.076 0.645) 0.674 2.217 ( -2.134 -0.417 1.926) 2.905 2.285 ( -0.180 -0.148 -0.650) 0.690 2.311 ( -4.871 -0.991 0.793) 5.034 2.347 ( -2.152 -0.286 -3.690) 4.281 2.369 ( -3.507 0.834 -0.993) 3.739 2.498 ( -2.852 -0.337 1.657) 3.315 2.538 ( 0.967 -1.079 -0.721) 1.618 2.577 ( 2.539 -3.901 6.635) 8.105 2.629 ( 0.765 -2.288 -1.162) 2.678 2.678 ( -3.874 1.643 -2.807) 5.058 2.744 ( 5.481 -3.036 -0.043) 6.266 2.854 ( 4.458 2.008 0.212) 4.894 2.880 ( 4.001 -0.605 -2.138) 4.576 2.958 ( -1.340 1.273 -1.434) 2.339 2.973 ( 6.378 0.838 2.075) 6.759 3.104 ( 4.190 1.875 0.228) 4.596 3.138 ( -5.325 -1.801 -3.823) 6.798 3.156 ( 2.799 -1.893 -5.117) 6.132 3.219 ( 2.751 2.174 -2.298) 4.192 3.337 ( -0.847 -2.205 -2.077) 3.146 3.477 ( 3.146 -1.276 1.931) 3.906 3.491 ( 2.896 -1.925 -0.534) 3.519 3.550 ( -1.262 1.597 4.044) 4.527 3.636 ( -1.436 0.053 -1.353) 1.973 3.675 ( -2.338 -5.220 5.922) 8.233 3.834 ( -1.737 -4.211 4.067) 6.107 3.952 ( 2.710 0.725 0.589) 2.867 4.269 ( -0.356 -3.311 -0.026) 3.331 4.358 ( 2.462 -1.084 0.610) 2.758 4.549 ( -2.357 -1.906 -0.484) 3.070 4.596 ( -2.685 -3.349 -0.833) 4.372 4.794 ( 0.819 -1.230 3.477) 3.778 4.926 ( 0.357 -5.542 -1.909) 5.872 5.115 ( 2.771 2.124 -1.035) 3.641 5.169 ( 3.872 4.187 1.155) 5.818 5.304 ( 5.710 2.326 2.476) 6.644 5.379 ( 7.731 -0.141 -0.176) 7.735 5.598 ( -0.370 1.915 2.571) 3.227 5.773 ( 3.737 -0.247 -3.550) 5.160 5.840 ( 1.386 2.298 0.414) 2.715 6.137 ( 9.326 -0.456 -1.246) 9.420 6.462 ( -6.928 5.147 4.075) 9.544 6.686 ( -7.906 -6.178 0.390) 10.042 6.883 ( -0.002 -5.793 2.755) 6.415 6.996 ( 1.041 -5.217 -2.966) 6.091 7.274 ( -2.638 0.850 4.102) 4.951 7.477 ( -6.165 4.415 -9.268) 11.975 7.845 ( -4.139 2.675 3.330) 5.948 8.199 ( 3.629 7.213 -3.227) 8.695 11.962 ( 0.150 0.379 -2.903) 2.932 11.976 ( 0.102 0.215 -2.139) 2.153 12.517 ( -4.511 -2.190 3.461) 6.093 12.677 ( 4.945 -3.303 11.221) 12.699 13.518 ( -0.587 -4.600 3.075) 5.564 13.721 ( -7.393 -9.347 -16.428) 20.296 14.155 ( -2.829 -2.567 3.387) 5.105 14.310 ( -2.348 -0.576 -2.922) 3.793 15.528 ( -0.388 2.082 3.202) 3.839 15.548 ( -0.102 0.910 4.616) 4.706 15.856 ( 3.099 7.228 -2.471) 8.243 15.878 ( 4.759 9.177 -2.269) 10.584 16.512 ( 1.538 0.627 0.558) 1.753 16.625 ( -0.554 -0.779 -7.509) 7.570 17.003 ( -4.069 -0.179 1.093) 4.217 17.037 ( -0.199 0.371 4.665) 4.684 ======================= Grid point 60 (28/56) ======================= q-point: (-0.17 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( -6.077 10.077 6.781) 13.581 0.638 ( -6.797 14.191 7.913) 17.613 1.036 ( -0.406 2.188 1.061) 2.465 1.108 ( -10.966 10.565 13.064) 20.064 1.313 ( -6.120 4.125 -0.988) 7.446 1.384 ( 1.155 1.912 -6.026) 6.427 1.389 ( 2.085 0.752 -2.312) 3.203 1.441 ( 2.280 7.132 0.583) 7.510 1.538 ( 2.602 1.835 0.005) 3.184 1.611 ( 2.093 1.484 -3.286) 4.169 1.645 ( -5.572 1.868 -4.393) 7.337 1.730 ( 3.827 2.743 0.389) 4.724 1.787 ( -2.296 1.972 0.855) 3.145 1.870 ( 1.061 1.932 0.743) 2.326 1.947 ( -1.456 -1.681 2.684) 3.485 1.980 ( -5.922 -3.340 5.602) 8.810 2.091 ( 0.598 -4.555 -0.762) 4.656 2.153 ( -2.183 -1.092 6.514) 6.956 2.223 ( -1.660 2.809 -2.859) 4.338 2.274 ( 1.429 -1.941 -1.007) 2.612 2.278 ( 2.588 0.571 1.759) 3.181 2.328 ( 3.057 2.752 2.079) 4.609 2.346 ( 2.495 1.407 -2.929) 4.097 2.375 ( 3.356 -0.852 -5.231) 6.273 2.445 ( 1.597 -0.066 -2.951) 3.356 2.528 ( -1.388 4.100 -0.735) 4.390 2.558 ( -1.454 -2.141 -3.584) 4.421 2.620 ( -1.149 1.092 -5.902) 6.111 2.667 ( 2.584 -7.783 -2.436) 8.555 2.858 ( -0.368 -1.285 0.321) 1.374 2.882 ( 0.237 -2.721 -2.346) 3.600 2.891 ( -5.088 -2.479 -2.552) 6.209 2.921 ( -2.681 0.662 -5.051) 5.757 3.049 ( 6.638 3.713 -0.800) 7.648 3.129 ( 4.334 -2.183 5.517) 7.347 3.141 ( 1.628 -0.181 0.232) 1.654 3.203 ( 1.734 -1.900 -0.935) 2.737 3.308 ( -1.580 -2.085 -1.524) 3.028 3.364 ( 6.249 1.811 2.186) 6.864 3.473 ( -2.960 3.572 5.939) 7.536 3.530 ( -2.499 -4.837 -0.912) 5.521 3.551 ( 2.538 -3.060 4.070) 5.690 3.631 ( 3.846 2.199 2.866) 5.276 3.698 ( 2.369 0.765 -1.471) 2.892 3.790 ( -3.347 -4.044 6.836) 8.619 4.037 ( 4.352 1.098 -0.670) 4.539 4.287 ( 2.262 -3.781 -0.092) 4.407 4.401 ( 0.344 -2.933 1.415) 3.275 4.511 ( -1.008 -2.721 0.240) 2.912 4.538 ( -0.588 -0.685 0.094) 0.908 4.815 ( -0.292 0.851 3.443) 3.558 4.929 ( 0.291 -5.511 -1.096) 5.626 5.214 ( 5.923 0.853 -3.269) 6.819 5.247 ( 2.962 3.158 -3.959) 5.867 5.432 ( 4.642 0.939 2.375) 5.298 5.511 ( 4.772 1.071 -0.369) 4.904 5.716 ( 9.518 0.282 6.920) 11.771 5.779 ( 2.269 -2.133 1.543) 3.476 6.014 ( 7.540 1.753 1.011) 7.807 6.204 ( -5.148 2.861 0.354) 5.900 6.335 ( -2.580 5.463 -2.252) 6.448 6.490 ( -8.230 -14.671 4.565) 17.430 6.901 ( -2.087 -3.529 2.691) 4.904 6.959 ( -1.638 -3.862 -6.141) 7.437 7.178 ( -6.542 1.401 1.102) 6.781 7.337 ( -4.019 3.603 -3.365) 6.361 7.780 ( -1.977 4.582 3.730) 6.230 8.260 ( 2.074 7.055 -8.533) 11.264 11.970 ( 1.325 0.077 -1.837) 2.266 11.989 ( 1.546 -0.486 -1.310) 2.084 12.405 ( -5.598 -1.657 2.532) 6.363 12.772 ( -3.219 -16.233 9.059) 18.866 13.318 ( -10.585 -2.980 -4.833) 12.012 13.670 ( 2.711 -1.987 -3.326) 4.728 14.101 ( -2.334 -0.729 2.696) 3.640 14.234 ( -3.874 -0.132 -2.573) 4.653 15.527 ( -0.167 1.437 3.588) 3.868 15.559 ( 0.412 1.291 4.509) 4.709 15.884 ( 0.912 4.299 -3.096) 5.376 16.073 ( 10.867 14.489 -7.828) 19.731 16.586 ( 4.589 0.707 1.796) 4.979 16.606 ( 2.853 2.972 -3.362) 5.318 16.919 ( -3.594 -0.035 -0.030) 3.594 17.009 ( -3.387 0.285 4.632) 5.746 ======================= Grid point 61 (29/56) ======================= q-point: ( 0.00 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( -0.006 12.131 11.080) 16.429 0.843 ( 1.063 13.517 9.537) 16.577 1.177 ( 4.807 6.262 -3.414) 8.602 1.309 ( 0.118 3.886 1.272) 4.091 1.332 ( -6.473 2.355 -6.608) 9.545 1.396 ( 4.738 4.667 0.658) 6.683 1.408 ( 1.080 5.101 0.635) 5.252 1.515 ( -6.097 5.876 -3.658) 9.224 1.603 ( -1.714 2.930 1.477) 3.702 1.628 ( 1.447 1.129 -1.572) 2.416 1.656 ( -1.473 1.454 3.322) 3.914 1.749 ( 2.843 -2.777 1.098) 4.123 1.778 ( -2.168 -1.588 5.050) 5.721 1.890 ( -1.625 1.706 2.275) 3.275 1.939 ( -0.494 0.721 -0.232) 0.904 2.012 ( 0.316 2.267 -1.903) 2.977 2.035 ( 1.683 -0.399 5.984) 6.229 2.153 ( 2.168 1.605 1.063) 2.900 2.222 ( -1.220 -1.686 -4.330) 4.804 2.266 ( 2.163 1.457 -0.744) 2.712 2.311 ( -0.706 -2.828 2.674) 3.956 2.321 ( -4.330 -1.238 -0.262) 4.511 2.368 ( 1.643 2.010 -0.105) 2.598 2.452 ( 3.811 1.462 -2.810) 4.956 2.492 ( 1.509 2.629 -1.239) 3.274 2.526 ( 0.044 1.905 -0.917) 2.115 2.603 ( 0.480 -0.783 -4.669) 4.759 2.642 ( 0.241 0.620 -8.179) 8.206 2.646 ( 1.752 -0.949 0.419) 2.036 2.718 ( -1.504 -2.756 -7.895) 8.496 2.764 ( -0.922 0.441 -2.559) 2.755 2.785 ( 0.081 -4.501 0.899) 4.591 2.932 ( -0.371 -0.433 -1.763) 1.853 2.998 ( -1.157 -6.528 -1.409) 6.778 3.057 ( -5.148 -5.150 1.929) 7.533 3.146 ( 0.246 -2.080 3.616) 4.179 3.251 ( 2.717 0.658 0.968) 2.958 3.328 ( 3.435 -1.038 3.090) 4.735 3.363 ( -1.504 1.484 0.135) 2.117 3.499 ( -1.804 1.732 1.132) 2.745 3.564 ( 0.603 -0.278 6.377) 6.412 3.598 ( -0.434 0.547 2.113) 2.225 3.638 ( -0.875 -1.372 2.992) 3.406 3.746 ( 0.680 -0.303 1.353) 1.544 3.784 ( 2.733 1.481 1.376) 3.400 3.977 ( -2.452 -4.233 -8.784) 10.055 4.249 ( 0.175 -3.652 2.031) 4.183 4.358 ( 1.139 -3.253 -0.882) 3.558 4.385 ( -0.034 -6.036 1.134) 6.141 4.504 ( 1.016 -5.381 -1.495) 5.676 4.813 ( -0.967 -0.110 2.452) 2.638 4.858 ( 2.131 -3.757 0.873) 4.407 5.267 ( 0.283 -1.153 -2.483) 2.753 5.329 ( -2.033 2.179 -2.752) 4.056 5.484 ( 0.418 0.782 -0.143) 0.898 5.611 ( -4.599 2.427 -2.988) 5.998 5.792 ( 3.710 -1.177 8.143) 9.025 5.973 ( 5.518 -4.270 4.770) 8.452 6.035 ( -7.037 4.330 4.884) 9.598 6.132 ( 5.859 7.207 0.966) 9.338 6.337 ( -1.413 0.616 1.702) 2.296 6.393 ( 2.019 -0.504 2.833) 3.515 6.656 ( -9.175 -2.738 -7.096) 11.918 6.823 ( -0.771 -3.490 -8.772) 9.473 7.195 ( 0.856 1.320 7.931) 8.086 7.384 ( 5.280 0.674 -0.366) 5.335 7.934 ( 0.237 8.771 3.223) 9.348 8.286 ( -2.004 -0.473 -10.395) 10.597 11.985 ( -0.109 -0.579 -0.727) 0.936 11.988 ( -0.236 -0.951 -0.511) 1.105 12.322 ( 1.253 -1.263 1.833) 2.554 12.367 ( -3.907 -3.410 2.091) 5.592 13.320 ( 2.929 -0.798 6.241) 6.941 13.598 ( 0.551 -8.290 -3.903) 9.179 14.092 ( -0.062 1.348 1.157) 1.777 14.164 ( -0.029 -0.900 -1.486) 1.738 15.582 ( -0.300 3.578 3.955) 5.342 15.637 ( 0.447 3.162 3.682) 4.874 15.991 ( -0.571 5.739 -3.164) 6.578 16.212 ( -2.903 0.893 -10.183) 10.627 16.634 ( 0.997 0.312 2.852) 3.038 16.765 ( -0.526 -3.146 -1.149) 3.390 16.939 ( -3.104 1.052 0.515) 3.318 16.975 ( 7.760 -0.219 -0.644) 7.790 ======================= Grid point 62 (30/56) ======================= q-point: ( 0.17 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 4.502 10.922 9.253) 15.006 0.952 ( 6.014 13.022 8.621) 16.735 1.151 ( -7.166 5.856 -4.837) 10.442 1.299 ( 5.022 5.956 2.622) 8.220 1.358 ( 3.593 5.482 -4.473) 7.935 1.410 ( -0.344 2.308 -0.772) 2.458 1.471 ( 4.451 -0.883 -3.206) 5.556 1.510 ( -4.906 0.706 -2.895) 5.740 1.584 ( -3.755 2.194 3.460) 5.557 1.618 ( 8.901 3.884 0.473) 9.723 1.686 ( 2.060 -0.072 2.780) 3.461 1.734 ( -2.750 -1.247 1.024) 3.189 1.801 ( 1.663 0.857 -1.292) 2.274 1.854 ( -1.052 0.440 1.360) 1.775 1.941 ( 0.359 -0.567 1.797) 1.918 1.984 ( -1.862 1.636 -2.356) 3.419 2.088 ( 1.684 1.599 4.994) 5.508 2.138 ( -3.575 1.541 -3.680) 5.357 2.204 ( 0.729 -1.349 1.277) 1.996 2.241 ( -1.238 -4.151 -3.167) 5.366 2.302 ( 1.816 5.164 5.237) 7.576 2.368 ( 4.696 4.149 -0.799) 6.317 2.413 ( -1.577 -0.125 -2.089) 2.621 2.421 ( 1.341 3.366 3.746) 5.211 2.499 ( -1.235 -0.274 -2.702) 2.984 2.560 ( 1.257 -0.295 -1.224) 1.779 2.581 ( -0.749 2.324 -7.220) 7.622 2.644 ( 0.488 -0.194 1.134) 1.250 2.687 ( 2.808 -0.485 -3.803) 4.752 2.721 ( -1.803 -3.822 -1.405) 4.453 2.745 ( 0.161 -1.029 2.820) 3.006 2.848 ( -2.010 -2.390 -3.459) 4.660 2.871 ( 4.133 -2.216 -4.425) 6.448 2.920 ( -5.704 -4.549 1.540) 7.457 3.034 ( 1.414 -3.355 -2.008) 4.158 3.100 ( -4.377 -1.267 1.702) 4.864 3.270 ( -3.577 1.839 -2.185) 4.577 3.308 ( -1.693 1.310 -1.177) 2.443 3.407 ( 2.071 -3.107 5.142) 6.354 3.430 ( -3.364 -2.452 0.675) 4.217 3.480 ( -4.697 2.133 0.694) 5.205 3.597 ( -1.539 1.402 3.195) 3.814 3.664 ( -2.806 -2.643 0.941) 3.968 3.726 ( 1.600 -1.371 4.496) 4.965 3.826 ( 1.388 -0.967 2.573) 3.079 3.912 ( -2.342 -2.045 -5.620) 6.423 4.252 ( -0.253 -3.169 1.137) 3.376 4.346 ( -1.382 -4.969 2.487) 5.725 4.429 ( 3.199 -3.528 -1.866) 5.115 4.533 ( 1.709 -5.299 -1.036) 5.663 4.775 ( -2.789 -0.612 1.393) 3.177 4.891 ( -0.480 -4.874 0.509) 4.924 5.194 ( -5.318 2.188 -1.725) 6.004 5.260 ( -2.288 1.462 -1.905) 3.317 5.399 ( -6.609 1.817 0.754) 6.896 5.497 ( -6.199 1.678 0.151) 6.424 5.756 ( -5.129 1.457 1.542) 5.551 5.895 ( -4.591 0.327 1.274) 4.775 6.087 ( 0.589 1.464 6.890) 7.069 6.225 ( -4.138 -0.801 0.994) 4.330 6.424 ( 13.346 0.847 3.248) 13.761 6.454 ( 2.191 -2.913 -0.166) 3.649 6.488 ( -1.645 1.470 -3.214) 3.898 6.879 ( 3.785 -5.342 -4.825) 8.133 7.218 ( 2.035 4.214 2.584) 5.346 7.545 ( 7.087 -1.741 -1.738) 7.502 7.955 ( 1.284 8.281 4.715) 9.615 8.228 ( -1.193 2.370 -8.807) 9.197 11.966 ( -0.709 0.367 -1.058) 1.326 11.972 ( -0.415 -0.282 -0.868) 1.003 12.392 ( 3.899 -1.426 1.934) 4.580 12.424 ( 6.178 -2.755 3.284) 7.519 13.373 ( 0.611 -2.771 1.602) 3.258 13.602 ( 1.308 -11.119 -2.551) 11.483 14.114 ( 1.805 1.374 1.663) 2.812 14.203 ( 3.162 -1.433 -1.870) 3.944 15.579 ( -0.412 3.345 3.789) 5.071 15.638 ( -0.900 3.338 4.158) 5.407 15.964 ( -1.433 5.239 -2.690) 6.061 16.104 ( -5.007 4.043 -7.983) 10.254 16.614 ( -3.086 -0.077 2.084) 3.725 16.705 ( -3.216 -2.271 -2.832) 4.850 16.915 ( 1.125 2.273 -0.360) 2.562 17.109 ( 3.156 -4.063 1.383) 5.328 ======================= Grid point 63 (31/56) ======================= q-point: ( 0.33 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 8.464 6.807 5.535) 12.191 1.020 ( -0.227 7.735 -0.388) 7.749 1.136 ( 5.530 13.742 3.611) 15.247 1.328 ( -3.122 5.114 -0.323) 6.001 1.365 ( -2.698 5.910 -3.903) 7.578 1.389 ( -1.940 1.264 -0.113) 2.318 1.466 ( -1.618 1.562 -0.538) 2.313 1.495 ( 0.638 -0.546 1.000) 1.306 1.568 ( -0.275 -0.724 -5.550) 5.603 1.624 ( 0.153 4.900 0.802) 4.967 1.738 ( 1.811 1.584 -0.956) 2.589 1.778 ( 3.648 0.471 1.772) 4.082 1.864 ( 5.146 -0.558 -3.169) 6.069 1.885 ( 3.635 1.614 1.414) 4.221 1.962 ( 1.017 -3.150 0.627) 3.369 2.002 ( 3.589 -2.122 -1.754) 4.524 2.076 ( -0.912 4.133 -1.916) 4.646 2.101 ( -1.652 2.946 2.594) 4.259 2.199 ( -0.633 -6.637 -4.081) 7.817 2.237 ( -0.807 0.062 -0.156) 0.825 2.318 ( -2.267 1.473 5.294) 5.945 2.406 ( 2.562 0.515 1.977) 3.277 2.409 ( -2.712 -3.014 -1.666) 4.384 2.450 ( -1.979 0.282 -1.275) 2.371 2.494 ( -2.088 1.758 1.043) 2.922 2.530 ( -1.276 0.852 -0.858) 1.758 2.575 ( 1.525 0.629 2.695) 3.160 2.635 ( 0.997 -0.521 7.685) 7.767 2.671 ( 1.366 3.648 0.351) 3.911 2.732 ( 0.225 -2.692 2.581) 3.737 2.782 ( -1.366 -0.413 -3.785) 4.045 2.831 ( 1.349 1.918 2.203) 3.217 2.874 ( 0.092 -1.870 -2.255) 2.931 2.938 ( -2.045 2.391 -7.406) 8.047 2.941 ( -0.009 -1.106 -0.214) 1.127 3.052 ( -0.888 -0.900 -5.071) 5.226 3.123 ( -5.493 -2.295 -3.065) 6.695 3.309 ( -0.597 -0.579 1.456) 1.677 3.361 ( -2.194 -0.041 -2.742) 3.512 3.386 ( -2.205 -2.141 -0.521) 3.117 3.465 ( 0.673 -1.212 2.942) 3.252 3.565 ( -3.640 -0.036 2.672) 4.515 3.605 ( 1.158 -2.725 0.898) 3.094 3.759 ( -0.154 -1.662 1.516) 2.254 3.842 ( -1.529 -2.633 3.011) 4.282 3.851 ( -2.170 -4.551 -1.710) 5.324 4.242 ( -0.434 -2.100 0.505) 2.203 4.324 ( -1.231 -3.994 1.833) 4.563 4.492 ( 2.620 -2.903 -1.031) 4.044 4.555 ( -0.069 -4.246 -2.021) 4.703 4.719 ( -1.554 -2.576 1.351) 3.298 4.838 ( -3.068 -5.535 -0.882) 6.389 5.128 ( 0.249 3.813 0.155) 3.824 5.236 ( -1.012 4.255 0.033) 4.374 5.293 ( -2.956 0.283 1.921) 3.537 5.344 ( -6.851 1.589 2.477) 7.457 5.663 ( -2.798 1.122 -2.620) 3.994 5.799 ( -3.218 0.078 -3.128) 4.488 6.012 ( -4.375 3.541 4.511) 7.214 6.128 ( -7.545 1.973 -0.472) 7.814 6.496 ( 3.763 -3.252 6.659) 8.312 6.565 ( 6.354 -3.603 -1.208) 7.403 6.695 ( 8.662 -0.776 0.940) 8.748 6.906 ( -0.729 -2.809 -0.857) 3.026 7.294 ( 3.885 4.997 -0.414) 6.343 7.635 ( 1.779 -2.000 -5.404) 6.031 8.001 ( 1.735 7.236 5.230) 9.095 8.212 ( 0.595 3.064 -5.750) 6.543 11.965 ( 0.614 0.813 -1.594) 1.891 11.976 ( 0.724 0.262 -1.184) 1.413 12.473 ( 2.831 -1.015 3.172) 4.371 12.534 ( 2.638 -3.529 3.764) 5.794 13.382 ( 1.165 -1.696 -0.762) 2.194 13.638 ( 1.536 -13.117 -3.670) 13.707 14.157 ( 1.416 0.872 2.481) 2.987 14.267 ( 2.704 -2.080 -2.341) 4.137 15.580 ( -0.087 2.849 3.663) 4.641 15.618 ( -1.342 3.272 4.318) 5.582 15.930 ( -0.995 4.653 -2.680) 5.461 15.996 ( -3.512 5.543 -5.279) 8.422 16.548 ( -2.478 0.606 -0.182) 2.557 16.641 ( -1.996 -2.088 -3.602) 4.617 16.961 ( 2.418 1.470 1.405) 3.160 17.127 ( -1.152 -2.751 1.887) 3.529 ======================= Grid point 64 (32/56) ======================= q-point: (-0.50 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( -0.154 5.001 0.367) 5.017 1.053 ( -1.278 9.428 4.021) 10.329 1.139 ( -4.107 4.166 -5.214) 7.837 1.249 ( -4.700 3.469 4.265) 7.233 1.307 ( 2.145 5.302 0.454) 5.737 1.423 ( 4.963 7.206 -5.402) 10.283 1.463 ( -0.043 2.270 -2.901) 3.684 1.487 ( 3.411 5.729 3.048) 7.331 1.611 ( 3.022 0.232 -1.285) 3.292 1.682 ( 1.719 4.354 -0.206) 4.685 1.761 ( 3.076 2.768 -5.720) 7.060 1.831 ( -0.855 1.416 -0.110) 1.658 1.928 ( -3.300 0.421 4.098) 5.278 1.945 ( 1.940 1.862 0.667) 2.770 1.989 ( -1.826 -0.402 -2.064) 2.785 2.012 ( -0.325 -3.115 -1.301) 3.391 2.057 ( 2.074 -0.926 3.500) 4.172 2.112 ( -0.488 -0.206 -0.621) 0.816 2.148 ( -1.909 0.502 -1.023) 2.223 2.205 ( 0.628 -5.559 -4.610) 7.249 2.268 ( -2.107 0.933 1.069) 2.540 2.369 ( -4.019 2.331 0.988) 4.749 2.386 ( -1.590 -4.602 4.818) 6.850 2.407 ( -2.095 -3.470 -2.790) 4.921 2.460 ( 0.061 0.727 1.994) 2.124 2.524 ( -4.840 0.049 2.559) 5.475 2.567 ( 2.816 2.088 2.568) 4.346 2.645 ( 0.199 -0.318 3.051) 3.074 2.660 ( -1.283 -0.285 2.139) 2.510 2.737 ( -0.677 3.115 -0.668) 3.256 2.777 ( 0.568 -0.397 -0.106) 0.701 2.820 ( -0.991 -0.861 -0.995) 1.647 2.900 ( 0.430 -2.186 -0.819) 2.373 2.957 ( 3.107 2.293 -1.196) 4.042 3.008 ( 5.280 1.540 3.692) 6.624 3.057 ( 2.241 -3.136 -3.684) 5.332 3.080 ( 3.668 0.694 -9.602) 10.302 3.288 ( -1.295 -2.438 2.787) 3.923 3.348 ( -0.125 -2.104 -3.464) 4.055 3.386 ( 2.770 -0.787 1.239) 3.135 3.455 ( -2.690 3.775 -2.403) 5.222 3.493 ( -0.028 -3.034 -0.343) 3.053 3.644 ( -0.208 -0.649 4.392) 4.445 3.746 ( -1.882 -0.940 0.280) 2.122 3.766 ( -3.686 -5.409 1.296) 6.672 3.834 ( 1.086 -5.350 0.045) 5.459 4.245 ( 0.028 -1.623 1.239) 2.042 4.291 ( -1.223 -2.830 -0.106) 3.085 4.528 ( -0.947 -3.220 -0.445) 3.385 4.538 ( 0.864 -3.129 -1.328) 3.508 4.716 ( 0.503 -3.837 1.307) 4.084 4.800 ( -0.239 -5.838 -1.440) 6.018 5.193 ( -1.030 2.997 1.109) 3.357 5.212 ( 3.561 3.563 1.257) 5.192 5.218 ( -0.421 3.211 2.345) 3.998 5.287 ( 0.005 0.273 0.917) 0.957 5.646 ( 1.441 1.210 -1.146) 2.203 5.776 ( -0.294 0.621 -5.045) 5.091 5.933 ( -4.329 2.384 2.093) 5.367 5.994 ( -0.739 1.206 0.274) 1.441 6.564 ( 1.595 -0.506 6.407) 6.622 6.704 ( 5.170 -4.778 4.392) 8.298 6.769 ( -3.510 -1.724 -2.228) 4.501 6.887 ( 1.020 -1.245 -0.390) 1.656 7.346 ( 0.446 4.597 0.402) 4.636 7.614 ( -2.505 -1.563 -7.872) 8.407 8.017 ( -1.299 7.028 4.458) 8.423 8.235 ( 2.281 2.575 -4.093) 5.346 11.975 ( 0.335 0.810 -1.682) 1.897 11.986 ( 0.197 0.421 -1.316) 1.396 12.519 ( 0.220 -1.563 4.461) 4.732 12.556 ( 0.288 -3.189 2.700) 4.188 13.422 ( 1.904 -2.341 1.537) 3.386 13.621 ( -2.705 -12.094 -6.586) 14.034 14.172 ( -0.477 0.870 2.625) 2.806 14.298 ( 0.342 -2.399 -2.343) 3.371 15.583 ( -0.300 2.511 3.863) 4.617 15.599 ( -0.948 3.071 3.868) 5.029 15.924 ( 0.825 4.202 -2.876) 5.158 15.963 ( 1.808 6.207 -4.134) 7.674 16.517 ( -0.418 0.944 -0.242) 1.060 16.610 ( -0.435 -1.919 -4.278) 4.709 17.009 ( 1.457 0.413 2.984) 3.346 17.082 ( -2.892 -1.066 0.888) 3.208 ======================= Grid point 65 (33/56) ======================= q-point: (-0.33 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( -9.472 8.174 -0.432) 12.519 1.028 ( -3.055 9.127 0.584) 9.642 1.103 ( -7.253 3.270 8.182) 11.412 1.185 ( 5.776 2.674 0.260) 6.370 1.381 ( 3.400 0.308 0.715) 3.488 1.491 ( 4.350 7.884 -5.319) 10.458 1.530 ( 0.370 2.717 -2.231) 3.535 1.542 ( 0.673 5.536 -0.485) 5.598 1.652 ( -5.250 5.541 -2.731) 8.107 1.675 ( -3.014 4.589 2.072) 5.868 1.735 ( 4.349 5.971 0.116) 7.388 1.806 ( -0.488 -4.480 -0.594) 4.546 1.846 ( -3.128 -0.422 -2.460) 4.001 1.922 ( -5.321 5.213 0.010) 7.448 1.948 ( -2.973 -1.069 -0.883) 3.280 1.999 ( -0.689 3.861 3.928) 5.551 2.078 ( -3.482 -2.824 -1.320) 4.674 2.099 ( 5.965 -2.269 -5.498) 8.424 2.191 ( 1.685 -0.734 -1.051) 2.117 2.222 ( 2.544 -0.866 2.132) 3.431 2.246 ( -1.052 -2.147 1.057) 2.614 2.291 ( -0.189 -1.132 0.945) 1.486 2.305 ( -1.940 -0.939 -0.516) 2.216 2.396 ( -1.687 1.839 3.292) 4.131 2.483 ( -0.166 -2.158 3.604) 4.204 2.496 ( -2.152 -2.110 1.930) 3.579 2.525 ( -0.165 2.209 0.053) 2.216 2.658 ( 1.752 2.640 1.054) 3.339 2.677 ( 2.179 -2.463 -2.133) 3.919 2.729 ( -2.883 1.647 0.081) 3.322 2.816 ( -0.869 -3.762 -1.306) 4.076 2.850 ( 4.822 -3.428 1.877) 6.207 2.935 ( 5.869 -3.655 1.866) 7.161 2.980 ( 0.792 0.254 -4.594) 4.669 3.088 ( 0.657 -3.553 -2.991) 4.691 3.116 ( 1.161 -0.382 -3.019) 3.257 3.188 ( 0.299 3.498 -4.085) 5.386 3.236 ( 3.279 0.069 -0.416) 3.306 3.334 ( -1.603 1.315 -1.912) 2.821 3.436 ( 0.474 -0.516 1.154) 1.350 3.469 ( 5.363 0.545 -0.776) 5.446 3.557 ( 4.714 -1.186 1.355) 5.046 3.624 ( -0.750 -0.819 4.274) 4.416 3.653 ( -4.369 1.357 2.678) 5.301 3.727 ( -1.648 -5.326 2.739) 6.212 3.909 ( 4.722 -4.872 -1.209) 6.892 4.224 ( -0.824 -1.022 0.462) 1.392 4.310 ( 1.739 -3.078 1.780) 3.958 4.484 ( -2.577 -4.039 -1.177) 4.933 4.530 ( -2.052 -3.353 -1.692) 4.280 4.752 ( 2.709 -2.534 2.276) 4.352 4.810 ( 1.086 -4.881 -1.926) 5.359 5.145 ( 0.114 1.422 -0.213) 1.442 5.280 ( 3.941 4.639 1.240) 6.212 5.322 ( 4.036 -0.538 1.401) 4.306 5.399 ( 10.217 2.328 2.276) 10.723 5.645 ( -1.881 2.281 -1.257) 3.213 5.753 ( -0.949 -1.572 -5.831) 6.113 5.904 ( 4.540 3.577 3.701) 6.863 6.103 ( 6.997 -2.849 3.143) 8.182 6.566 ( -4.163 -0.686 1.723) 4.558 6.589 ( -10.019 3.610 -0.558) 10.664 6.788 ( 2.124 -4.413 7.133) 8.652 6.909 ( 0.395 -2.940 -4.599) 5.473 7.308 ( -4.155 2.795 2.838) 5.756 7.511 ( -5.500 -0.587 -8.100) 9.808 7.974 ( -2.636 8.303 3.261) 9.302 8.283 ( 2.408 0.994 -4.190) 4.934 11.972 ( -0.180 0.583 -1.609) 1.720 11.981 ( -0.327 0.280 -1.215) 1.289 12.475 ( -4.086 -1.795 2.100) 4.932 12.583 ( 0.281 -5.336 5.353) 7.564 13.418 ( -4.599 -4.337 -0.743) 6.365 13.541 ( -1.012 -7.658 -4.131) 8.760 14.147 ( -1.931 1.083 2.136) 3.076 14.274 ( -2.167 -2.432 -2.045) 3.846 15.579 ( -0.456 2.798 3.840) 4.773 15.595 ( 0.098 2.796 3.378) 4.386 15.955 ( 2.252 5.087 -3.010) 6.325 16.062 ( 7.429 5.602 -4.212) 10.214 16.531 ( 1.874 1.148 0.665) 2.296 16.604 ( 0.554 -1.248 -5.036) 5.218 17.000 ( -3.231 -0.003 1.136) 3.425 17.039 ( -0.705 -0.300 2.858) 2.959 ======================= Grid point 66 (34/56) ======================= q-point: (-0.17 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( -3.336 12.411 6.359) 14.338 0.902 ( -6.598 11.699 7.866) 15.565 1.082 ( 3.410 2.466 -0.901) 4.303 1.296 ( 3.710 -0.456 2.644) 4.578 1.389 ( -5.005 7.911 0.099) 9.362 1.430 ( -4.177 5.264 -0.717) 6.758 1.487 ( -4.347 3.980 -5.289) 7.919 1.574 ( 1.715 4.298 -1.318) 4.812 1.600 ( 1.202 5.892 2.087) 6.365 1.664 ( 0.232 2.280 -0.708) 2.399 1.712 ( -1.777 -4.326 -1.287) 4.850 1.720 ( -7.734 7.211 -1.275) 10.651 1.802 ( -0.712 0.402 3.212) 3.314 1.925 ( 0.118 2.423 0.048) 2.427 1.931 ( 0.234 1.900 0.276) 1.934 1.974 ( 0.399 -0.047 -0.743) 0.844 2.022 ( 1.031 -1.825 3.135) 3.771 2.137 ( -1.398 0.254 0.992) 1.733 2.209 ( 0.398 -2.065 2.774) 3.482 2.248 ( 0.932 -2.366 -2.690) 3.702 2.291 ( 3.197 -2.416 -2.044) 4.498 2.331 ( 3.539 0.103 0.042) 3.541 2.361 ( 2.317 0.003 -3.442) 4.149 2.391 ( 0.163 2.407 2.299) 3.332 2.434 ( 1.110 -0.285 -1.244) 1.692 2.504 ( 1.479 -2.667 -0.078) 3.051 2.569 ( 2.074 0.398 1.946) 2.871 2.641 ( -2.513 5.461 -0.952) 6.086 2.648 ( -0.469 0.104 -4.725) 4.749 2.750 ( 0.294 -6.425 -0.979) 6.506 2.804 ( -1.147 -4.233 -2.177) 4.896 2.892 ( -0.268 -0.854 -2.400) 2.561 2.936 ( -5.206 1.210 -3.042) 6.150 3.037 ( -2.652 -5.660 -2.673) 6.799 3.057 ( 4.031 -3.491 2.667) 5.963 3.125 ( 0.921 -1.731 -2.211) 2.955 3.179 ( 3.327 1.818 -0.247) 3.800 3.301 ( -0.642 -0.024 -0.390) 0.751 3.371 ( 1.954 -0.652 -0.040) 2.060 3.460 ( 3.545 1.372 3.231) 4.989 3.561 ( -3.037 3.566 5.340) 7.103 3.562 ( 3.257 1.523 -0.010) 3.596 3.665 ( 2.721 -0.680 0.814) 2.920 3.690 ( 3.317 -1.501 3.486) 5.041 3.703 ( 1.022 -2.266 3.521) 4.310 3.992 ( 2.541 -5.109 -4.461) 7.243 4.232 ( 1.080 -1.712 1.126) 2.316 4.339 ( 0.546 -3.316 1.995) 3.908 4.415 ( -2.989 -4.967 -0.699) 5.840 4.494 ( -0.170 -4.097 -1.592) 4.399 4.804 ( 1.206 -2.097 1.407) 2.799 4.832 ( 0.970 -2.571 0.239) 2.759 5.202 ( 4.510 -0.722 -1.724) 4.882 5.335 ( 1.325 1.934 -1.417) 2.739 5.432 ( 4.112 1.551 -2.165) 4.899 5.592 ( 6.221 5.130 2.252) 8.372 5.712 ( 5.216 -1.368 0.741) 5.443 5.735 ( 5.201 -1.421 3.413) 6.382 6.066 ( 5.868 3.021 4.572) 8.029 6.233 ( 3.000 -5.820 5.191) 8.356 6.306 ( -10.617 4.601 -2.625) 11.865 6.455 ( -7.304 3.608 -0.103) 8.148 6.809 ( -2.736 -4.629 -1.497) 5.581 6.894 ( -0.888 -3.325 -3.748) 5.088 7.194 ( -4.982 1.952 4.263) 6.841 7.388 ( -3.981 0.736 -2.844) 4.948 7.936 ( -1.067 9.100 2.656) 9.539 8.314 ( 0.902 -1.041 -7.128) 7.259 11.972 ( 0.613 0.116 -1.282) 1.426 11.980 ( 0.525 -0.373 -0.752) 0.990 12.372 ( -4.909 -1.321 1.541) 5.312 12.523 ( -7.380 -8.639 3.876) 12.005 13.298 ( -2.956 0.460 1.051) 3.171 13.568 ( 2.313 -6.822 -1.953) 7.464 14.109 ( -1.610 1.155 1.412) 2.433 14.209 ( -3.135 -1.790 -1.650) 3.969 15.579 ( -0.137 3.292 3.831) 5.053 15.613 ( 0.956 2.900 3.371) 4.548 15.991 ( 1.197 5.858 -3.245) 6.803 16.211 ( 5.132 1.463 -7.488) 9.195 16.594 ( 2.301 0.444 0.359) 2.371 16.652 ( 6.759 0.555 -1.682) 6.987 16.931 ( -2.446 1.262 -0.529) 2.803 17.008 ( -2.846 -0.447 3.155) 4.272 ======================= Grid point 67 (35/56) ======================= q-point: ( 0.00 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 1.024 13.126 6.608) 14.731 1.081 ( 2.035 9.638 8.214) 12.826 1.177 ( 2.936 -6.369 0.417) 7.025 1.247 ( 0.957 -6.056 5.296) 8.102 1.407 ( -3.485 3.407 -2.933) 5.688 1.439 ( -3.994 1.635 -4.702) 6.382 1.531 ( 2.962 3.878 -1.351) 5.064 1.615 ( 1.848 -2.517 -1.804) 3.606 1.623 ( 2.093 0.651 -2.054) 3.004 1.675 ( -0.918 0.211 1.253) 1.568 1.700 ( -2.589 2.863 2.450) 4.572 1.734 ( -3.178 2.056 -1.660) 4.133 1.756 ( -4.677 5.471 -2.054) 7.485 1.883 ( -3.567 -3.633 1.004) 5.189 1.916 ( -1.798 -0.451 -0.215) 1.866 1.990 ( -0.278 -4.829 -0.010) 4.837 2.122 ( 1.073 1.977 1.029) 2.473 2.160 ( 0.744 -3.057 4.290) 5.320 2.163 ( 4.430 4.677 -1.609) 6.640 2.268 ( 4.008 -1.925 1.467) 4.682 2.321 ( 0.477 7.150 1.217) 7.268 2.372 ( -1.236 -0.160 1.557) 1.994 2.417 ( -0.336 0.210 0.856) 0.943 2.467 ( -1.781 -0.571 0.186) 1.879 2.495 ( 4.136 0.161 -4.681) 6.248 2.511 ( 4.018 1.781 -3.183) 5.426 2.560 ( 3.878 -5.091 -2.120) 6.742 2.611 ( 4.009 -1.054 -1.326) 4.352 2.644 ( -2.392 -1.797 -2.501) 3.899 2.693 ( -1.105 -2.265 1.993) 3.214 2.752 ( 0.809 3.073 1.153) 3.380 2.807 ( -1.379 2.260 -1.473) 3.029 2.920 ( -2.912 -1.098 -1.057) 3.287 2.933 ( -4.059 -2.558 -0.306) 4.807 2.997 ( -5.221 2.192 -6.531) 8.644 3.062 ( 1.266 -4.816 -3.317) 5.983 3.272 ( 2.568 1.596 3.267) 4.451 3.303 ( 3.154 -0.851 4.834) 5.834 3.429 ( -0.307 3.140 -2.492) 4.020 3.484 ( -2.950 -2.684 -1.183) 4.159 3.564 ( 1.582 -0.036 3.771) 4.089 3.582 ( -1.603 -0.001 2.619) 3.070 3.652 ( -1.283 1.555 2.814) 3.461 3.707 ( -0.256 -3.405 0.984) 3.554 3.830 ( 2.205 2.645 -0.784) 3.532 3.889 ( 0.544 -3.677 -4.737) 6.022 4.206 ( -0.592 -0.239 2.764) 2.837 4.251 ( -0.598 -4.657 2.753) 5.443 4.349 ( 1.205 0.689 -1.673) 2.174 4.399 ( 0.837 -4.227 -1.503) 4.564 4.801 ( 0.204 -0.419 0.679) 0.824 4.811 ( -0.040 -1.295 0.548) 1.407 5.268 ( 0.371 1.504 1.327) 2.039 5.317 ( -1.056 -2.681 2.369) 3.730 5.537 ( -0.617 3.964 -4.636) 6.130 5.606 ( -2.494 -2.379 -4.988) 6.063 5.813 ( 2.208 2.556 6.679) 7.484 5.879 ( 1.996 -3.954 5.285) 6.896 6.179 ( 0.025 7.251 3.399) 8.008 6.248 ( 4.424 1.832 1.286) 4.958 6.353 ( -1.726 0.787 1.543) 2.445 6.373 ( -1.641 -1.261 1.813) 2.751 6.628 ( -5.390 1.769 -6.574) 8.683 6.727 ( -1.992 -6.063 -7.413) 9.782 7.261 ( 1.889 4.630 5.461) 7.404 7.351 ( 3.355 -3.586 2.106) 5.344 8.099 ( -0.070 7.407 -0.961) 7.469 8.225 ( -0.628 -5.003 -5.335) 7.341 11.976 ( -0.162 -0.166 -0.243) 0.335 11.978 ( -0.029 -0.265 -0.430) 0.506 12.305 ( 0.410 -0.260 0.614) 0.783 12.317 ( -0.936 -1.522 0.614) 1.889 13.345 ( 0.581 3.168 2.706) 4.206 13.444 ( -0.129 -6.530 -0.776) 6.577 14.119 ( 0.178 1.310 0.044) 1.323 14.144 ( 0.121 -1.146 -0.880) 1.449 15.649 ( -0.082 2.676 4.065) 4.867 15.675 ( 0.335 0.353 4.027) 4.056 16.103 ( -0.819 5.107 -5.086) 7.254 16.187 ( -1.369 -2.998 -7.224) 7.940 16.653 ( 0.446 1.634 2.158) 2.744 16.700 ( 0.110 -3.000 0.820) 3.112 16.956 ( -0.731 0.688 -0.028) 1.004 16.967 ( 2.502 -0.471 -0.348) 2.569 ======================= Grid point 68 (36/56) ======================= q-point: ( 0.17 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 1.337 12.260 7.466) 14.416 1.140 ( 0.711 2.642 8.057) 8.509 1.260 ( 2.707 1.244 3.258) 4.415 1.283 ( 3.075 -1.972 2.483) 4.417 1.390 ( 2.821 -1.610 -2.189) 3.916 1.410 ( 2.152 -0.617 -1.448) 2.666 1.538 ( -3.018 5.383 -0.578) 6.198 1.606 ( -4.425 4.257 -5.107) 7.986 1.625 ( -2.057 1.612 -4.368) 5.090 1.667 ( 0.981 3.286 1.253) 3.651 1.692 ( 2.367 -1.753 -2.544) 3.892 1.709 ( 3.426 1.849 1.964) 4.360 1.766 ( 4.415 -1.474 -3.045) 5.562 1.854 ( 0.707 -3.562 -1.647) 3.988 1.882 ( -1.207 -1.136 2.421) 2.934 1.965 ( -0.717 -6.280 -0.586) 6.348 2.159 ( 0.868 5.902 -0.098) 5.966 2.172 ( -0.821 2.999 -1.120) 3.305 2.226 ( -3.040 1.898 -1.635) 3.939 2.258 ( 0.840 5.224 0.227) 5.296 2.316 ( 0.938 -1.821 2.379) 3.139 2.367 ( -3.056 -2.461 -0.017) 3.923 2.387 ( -4.091 -5.745 0.928) 7.114 2.431 ( 3.805 -4.825 1.407) 6.304 2.563 ( -2.230 1.382 -4.295) 5.032 2.589 ( 1.821 5.228 2.081) 5.914 2.608 ( -2.129 2.386 1.297) 3.451 2.631 ( 5.158 1.997 2.867) 6.230 2.682 ( 0.491 4.473 3.355) 5.613 2.699 ( 4.629 -1.577 -4.136) 6.404 2.745 ( -3.932 -1.997 -0.551) 4.444 2.782 ( 0.721 -1.045 -1.107) 1.685 2.845 ( -1.832 -2.663 -0.646) 3.296 2.882 ( 2.322 -2.228 0.945) 3.354 2.980 ( 3.237 0.760 -4.716) 5.770 3.050 ( -1.795 -3.006 -3.875) 5.222 3.295 ( -1.230 1.397 1.533) 2.412 3.331 ( -6.341 -0.982 -2.062) 6.740 3.379 ( -1.924 0.244 -0.122) 1.943 3.392 ( -2.002 -0.958 -0.861) 2.381 3.533 ( -2.875 3.978 1.550) 5.147 3.605 ( -0.450 0.024 3.697) 3.724 3.623 ( -2.093 -0.991 1.084) 2.558 3.655 ( -2.206 -5.975 1.789) 6.616 3.831 ( -0.833 1.495 0.259) 1.731 3.867 ( -1.955 -1.955 -2.782) 3.922 4.214 ( 0.465 -0.233 1.944) 2.012 4.250 ( -0.203 -3.729 2.168) 4.318 4.393 ( 2.959 0.118 -1.359) 3.258 4.434 ( 2.532 -3.836 -1.205) 4.752 4.770 ( -2.805 0.499 0.019) 2.849 4.806 ( -1.611 -3.157 0.155) 3.548 5.234 ( -2.740 1.794 1.953) 3.813 5.265 ( -2.169 -1.039 2.526) 3.488 5.448 ( -6.570 3.019 -3.159) 7.890 5.498 ( -6.679 -1.478 -2.640) 7.333 5.803 ( -3.416 2.994 0.832) 4.618 5.866 ( -3.279 -2.928 0.361) 4.411 6.146 ( -1.373 4.084 9.205) 10.164 6.211 ( -6.566 -1.665 7.988) 10.473 6.395 ( 4.239 -0.001 -4.833) 6.429 6.426 ( 2.572 -2.332 -3.608) 5.007 6.602 ( 5.132 7.904 -1.034) 9.481 6.757 ( 4.327 -7.058 -2.737) 8.719 7.336 ( 4.181 6.888 1.850) 8.267 7.467 ( 5.679 -5.656 0.455) 8.028 8.107 ( 0.945 6.569 -0.241) 6.641 8.210 ( 0.174 -3.481 -4.782) 5.918 11.970 ( 0.012 0.108 -0.363) 0.379 11.971 ( -0.077 0.058 -0.392) 0.404 12.369 ( 4.432 -0.520 0.490) 4.490 12.379 ( 5.119 -1.499 0.951) 5.418 13.357 ( 0.186 1.351 1.503) 2.030 13.431 ( -0.426 -6.038 -0.386) 6.065 14.144 ( 1.927 1.526 0.243) 2.470 14.174 ( 2.451 -1.431 -0.989) 3.006 15.646 ( -0.773 2.770 4.094) 5.003 15.675 ( -0.908 0.146 4.400) 4.495 16.065 ( -1.881 4.444 -4.622) 6.682 16.127 ( -2.916 -1.346 -6.570) 7.313 16.623 ( -2.870 1.055 1.119) 3.256 16.657 ( -3.047 -2.220 -0.709) 3.836 16.968 ( 1.505 2.937 0.185) 3.305 17.033 ( 2.533 -3.489 0.964) 4.417 ======================= Grid point 69 (37/56) ======================= q-point: ( 0.33 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 4.522 7.589 6.406) 10.912 1.148 ( 0.901 2.350 4.824) 5.441 1.313 ( -1.222 0.476 0.390) 1.368 1.357 ( -1.655 0.370 3.941) 4.290 1.429 ( 2.123 6.026 2.032) 6.704 1.462 ( 1.287 -0.636 -3.507) 3.789 1.493 ( -0.942 -0.893 -3.998) 4.203 1.514 ( 3.937 1.202 -0.596) 4.159 1.592 ( -0.573 7.474 -4.919) 8.966 1.721 ( 0.651 0.009 -0.251) 0.697 1.734 ( 3.249 1.712 0.636) 3.727 1.767 ( 1.734 -0.015 -2.824) 3.314 1.866 ( 3.906 -0.986 -2.108) 4.547 1.877 ( 1.142 -4.531 0.238) 4.679 1.912 ( 4.154 1.030 1.141) 4.429 1.979 ( 2.102 -3.537 0.416) 4.136 2.078 ( -2.322 1.749 -5.117) 5.885 2.150 ( -5.382 0.405 -2.639) 6.008 2.165 ( -1.438 2.521 -1.607) 3.318 2.270 ( -4.488 2.229 0.829) 5.079 2.304 ( 2.076 -4.846 -0.162) 5.275 2.341 ( 0.391 2.213 1.756) 2.851 2.364 ( -0.970 -2.927 1.978) 3.663 2.436 ( -2.253 -3.644 -0.148) 4.287 2.488 ( -1.034 -1.309 1.892) 2.523 2.528 ( -1.730 -5.524 3.972) 7.020 2.605 ( -3.254 7.014 -1.674) 7.911 2.638 ( -0.958 3.026 2.373) 3.964 2.709 ( -0.676 -1.077 3.479) 3.704 2.742 ( -1.531 -3.277 -2.246) 4.258 2.827 ( 3.474 3.960 3.976) 6.600 2.831 ( 4.419 2.598 0.496) 5.150 2.848 ( 4.700 0.565 3.031) 5.621 2.953 ( 1.923 -1.578 -2.059) 3.229 2.967 ( -3.995 1.165 -2.164) 4.690 3.039 ( -1.073 -2.320 -5.064) 5.672 3.130 ( -3.762 5.932 -6.693) 9.702 3.280 ( 1.829 -5.932 -4.622) 7.740 3.356 ( 0.959 3.316 1.247) 3.670 3.404 ( -8.398 3.251 1.211) 9.087 3.426 ( 0.930 -3.201 3.451) 4.798 3.501 ( -4.766 -5.274 2.468) 7.525 3.596 ( -0.706 2.149 -0.802) 2.400 3.678 ( 0.268 -5.759 0.913) 5.837 3.800 ( -2.585 0.258 -0.548) 2.655 3.816 ( -1.957 -0.748 0.232) 2.107 4.217 ( -0.155 -0.116 1.408) 1.421 4.247 ( -0.299 -3.062 1.906) 3.619 4.461 ( 2.952 -0.152 -1.039) 3.133 4.485 ( 1.646 -2.501 -1.988) 3.594 4.693 ( -3.343 0.398 0.210) 3.373 4.738 ( -3.567 -3.948 -0.366) 5.333 5.204 ( -0.047 3.533 1.221) 3.739 5.264 ( 0.325 -2.162 2.412) 3.255 5.316 ( -3.876 2.842 -0.065) 4.806 5.355 ( -5.448 -0.733 0.930) 5.575 5.704 ( -3.834 2.871 -3.913) 6.185 5.767 ( -3.710 -2.928 -4.438) 6.483 6.084 ( -4.947 3.175 6.191) 8.537 6.130 ( -5.360 -1.348 5.426) 7.745 6.457 ( 4.446 0.477 1.382) 4.680 6.498 ( 4.766 -3.018 -0.966) 5.724 6.752 ( 5.891 4.438 1.189) 7.471 6.839 ( 2.427 -3.924 0.185) 4.617 7.422 ( 3.262 7.028 -1.419) 7.877 7.554 ( 2.199 -5.654 -2.699) 6.639 8.134 ( 1.340 5.655 0.645) 5.847 8.217 ( 0.882 -2.263 -3.213) 4.028 11.979 ( 0.711 0.445 -0.461) 0.958 11.981 ( 0.812 0.150 -0.377) 0.908 12.457 ( 2.999 -0.266 0.749) 3.103 12.474 ( 2.828 -2.055 1.089) 3.661 13.369 ( 1.061 0.933 0.143) 1.420 13.439 ( 0.898 -6.479 -0.255) 6.546 14.187 ( 1.606 1.841 0.487) 2.491 14.226 ( 2.118 -2.022 -1.107) 3.131 15.635 ( -0.693 2.266 4.114) 4.748 15.657 ( -1.244 0.379 4.508) 4.691 16.017 ( -1.563 3.554 -4.184) 5.708 16.054 ( -2.463 0.250 -5.415) 5.954 16.565 ( -2.088 1.171 -0.324) 2.415 16.598 ( -1.978 -2.027 -1.532) 3.220 17.003 ( 1.388 2.711 1.095) 3.236 17.065 ( 0.301 -3.239 1.314) 3.508 ======================= Grid point 70 (38/56) ======================= q-point: (-0.50 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( -1.956 5.052 1.552) 5.636 1.161 ( -3.062 1.004 1.028) 3.383 1.221 ( -3.012 3.436 -2.118) 5.036 1.280 ( -2.483 -1.573 5.827) 6.526 1.452 ( -2.310 7.010 -2.840) 7.908 1.497 ( 3.957 2.420 -1.789) 4.971 1.536 ( 0.906 2.853 1.603) 3.396 1.579 ( 2.033 -0.355 -4.207) 4.686 1.662 ( 9.040 8.431 1.380) 12.438 1.758 ( 1.805 2.068 0.024) 2.745 1.769 ( -1.882 -1.264 -2.327) 3.249 1.813 ( 4.006 -4.134 3.580) 6.779 1.898 ( 2.051 -2.413 -1.189) 3.383 1.938 ( 1.745 -4.999 0.169) 5.297 1.991 ( 2.282 2.464 -0.128) 3.361 2.000 ( -2.123 2.528 0.045) 3.301 2.039 ( -2.042 0.912 -2.222) 3.152 2.089 ( 0.795 -5.037 -4.484) 6.791 2.135 ( -5.118 1.260 -0.399) 5.286 2.151 ( -0.943 -0.379 -0.357) 1.077 2.273 ( -2.244 -0.521 -2.892) 3.698 2.309 ( -0.894 -4.188 -3.752) 5.693 2.353 ( -1.594 1.890 6.279) 6.748 2.433 ( -3.692 -3.493 2.011) 5.466 2.485 ( -1.128 4.616 3.201) 5.729 2.527 ( 0.988 3.634 1.982) 4.256 2.579 ( 3.327 -1.188 3.192) 4.761 2.622 ( -2.029 -3.359 0.645) 3.977 2.663 ( 0.421 1.536 1.366) 2.098 2.703 ( -0.052 -2.826 -1.246) 3.089 2.798 ( -2.877 0.174 0.229) 2.891 2.830 ( -3.473 -2.166 -0.754) 4.162 2.912 ( -2.073 5.918 1.084) 6.363 2.964 ( 1.730 0.826 -4.184) 4.602 2.994 ( 2.511 -2.769 -5.719) 6.833 3.014 ( 3.060 -1.751 2.664) 4.419 3.201 ( 4.210 7.897 -5.806) 10.667 3.266 ( -3.489 -0.051 0.556) 3.534 3.301 ( 0.784 -1.218 1.084) 1.809 3.375 ( 1.080 -3.456 3.659) 5.148 3.434 ( 3.987 0.967 1.918) 4.529 3.548 ( 3.890 -5.305 3.159) 7.298 3.556 ( -2.316 2.727 -3.990) 5.359 3.663 ( -0.230 -5.617 -2.267) 6.062 3.742 ( -2.426 0.963 0.222) 2.620 3.766 ( -2.780 -1.148 1.035) 3.181 4.226 ( 0.624 -0.103 2.140) 2.232 4.243 ( -0.344 -1.727 1.652) 2.414 4.477 ( -1.614 -0.987 -2.075) 2.808 4.491 ( -0.253 -1.943 -2.357) 3.066 4.665 ( 0.750 -0.448 0.910) 1.261 4.701 ( 0.510 -3.715 -0.228) 3.757 5.239 ( 1.037 1.703 1.847) 2.718 5.256 ( -1.509 0.613 2.072) 2.635 5.273 ( 1.377 1.573 0.722) 2.211 5.288 ( 0.211 0.018 0.442) 0.490 5.680 ( 1.692 2.375 -3.050) 4.220 5.741 ( 0.961 -3.244 -5.381) 6.356 5.983 ( -4.478 2.084 3.033) 5.796 6.007 ( -4.037 -0.200 2.706) 4.864 6.562 ( 3.578 1.102 5.053) 6.289 6.610 ( 4.380 -3.565 3.655) 6.727 6.805 ( -1.406 3.016 -0.074) 3.328 6.858 ( 0.100 -1.988 0.006) 1.990 7.451 ( -0.662 5.412 -1.979) 5.800 7.551 ( -1.862 -4.305 -4.624) 6.587 8.151 ( -0.158 5.718 0.716) 5.765 8.235 ( 1.090 -2.384 -2.275) 3.471 11.989 ( 0.147 0.511 -0.459) 0.702 11.993 ( 0.128 0.140 -0.374) 0.420 12.493 ( -0.085 -0.725 1.155) 1.366 12.502 ( 0.310 -1.746 0.778) 1.936 13.393 ( 0.623 -0.076 0.728) 0.961 13.442 ( -0.934 -5.439 -1.234) 5.655 14.204 ( -0.220 2.046 0.532) 2.125 14.249 ( 0.037 -2.397 -1.110) 2.641 15.629 ( -0.567 1.689 4.135) 4.502 15.640 ( -0.916 0.754 4.216) 4.380 16.003 ( 1.195 3.167 -4.082) 5.302 16.032 ( 1.681 0.737 -4.763) 5.104 16.540 ( -0.231 1.338 -0.469) 1.436 16.571 ( -0.273 -1.793 -1.865) 2.601 17.024 ( 0.205 1.180 1.766) 2.134 17.054 ( -1.336 -1.621 0.892) 2.283 ======================= Grid point 71 (39/56) ======================= q-point: (-0.33 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( -5.153 7.860 2.010) 9.611 1.102 ( -3.216 -0.885 5.029) 6.035 1.175 ( -2.513 3.396 3.745) 5.645 1.250 ( -0.759 -1.651 2.469) 3.065 1.383 ( -0.180 5.341 -1.695) 5.606 1.521 ( -3.370 -4.426 -1.352) 5.725 1.614 ( 4.279 2.266 -0.572) 4.876 1.630 ( 1.623 0.102 -0.277) 1.649 1.713 ( -1.898 5.776 -1.915) 6.375 1.771 ( 0.638 4.291 -3.298) 5.450 1.822 ( -1.626 3.532 1.643) 4.221 1.858 ( -4.485 1.883 -5.860) 7.616 1.883 ( 2.299 3.739 4.657) 6.400 1.912 ( -2.751 -3.613 -6.152) 7.647 1.955 ( -0.699 3.039 -3.101) 4.398 2.008 ( 3.068 -3.041 -3.044) 5.285 2.028 ( 0.202 -1.651 6.155) 6.376 2.054 ( -1.307 0.964 -1.521) 2.225 2.106 ( 3.936 -7.114 -3.153) 8.721 2.133 ( -0.509 -4.207 -1.872) 4.632 2.271 ( 1.515 0.915 0.169) 1.778 2.283 ( -0.505 -0.659 -0.436) 0.938 2.385 ( 1.885 6.060 1.798) 6.596 2.427 ( -1.965 0.886 6.827) 7.159 2.450 ( -1.083 0.241 5.008) 5.129 2.492 ( -1.204 0.472 1.283) 1.822 2.572 ( -1.296 1.489 -0.696) 2.093 2.600 ( 0.519 -3.605 -0.272) 3.653 2.705 ( -2.304 -2.285 0.412) 3.271 2.734 ( -2.422 -4.998 0.947) 5.634 2.761 ( 0.025 6.030 1.195) 6.147 2.812 ( 4.390 0.592 -0.014) 4.429 2.887 ( 3.347 -0.232 -0.518) 3.395 2.953 ( -3.786 -3.754 -3.372) 6.309 3.040 ( 2.520 0.006 -2.336) 3.436 3.080 ( 4.875 -3.009 -4.187) 7.096 3.209 ( -2.362 1.464 -3.867) 4.762 3.251 ( 2.324 -1.692 -1.267) 3.142 3.379 ( 1.541 4.322 2.798) 5.374 3.444 ( 4.768 -1.012 2.957) 5.701 3.508 ( 1.011 0.983 -0.323) 1.446 3.530 ( 1.829 -1.279 0.632) 2.320 3.607 ( 3.658 2.113 -1.390) 4.447 3.659 ( -1.737 -0.450 3.882) 4.276 3.694 ( -1.964 1.204 1.511) 2.755 3.777 ( 4.611 -7.147 -2.866) 8.976 4.224 ( -0.602 0.806 1.398) 1.723 4.254 ( 0.575 -2.214 2.245) 3.205 4.427 ( -2.653 -0.910 -1.625) 3.241 4.456 ( -2.376 -3.387 -1.899) 4.552 4.719 ( 3.523 -0.262 0.483) 3.565 4.741 ( 2.797 -2.236 -0.742) 3.657 5.183 ( -1.296 2.508 0.739) 2.918 5.246 ( -0.077 -3.604 1.719) 3.993 5.396 ( 8.165 3.822 1.289) 9.107 5.432 ( 10.207 0.269 2.071) 10.419 5.681 ( -1.775 1.457 -4.247) 4.828 5.715 ( -2.193 -1.999 -6.072) 6.758 5.974 ( 4.423 3.377 5.333) 7.708 6.039 ( 4.838 -3.181 5.723) 8.141 6.574 ( -4.237 2.261 -0.076) 4.803 6.628 ( -4.113 -2.108 0.520) 4.650 6.771 ( 0.106 3.365 4.176) 5.364 6.849 ( -0.797 -3.534 -0.723) 3.694 7.384 ( -5.146 4.380 -0.727) 6.796 7.467 ( -4.913 -3.523 -4.269) 7.400 8.134 ( -1.180 7.161 0.112) 7.259 8.249 ( 0.479 -4.033 -2.621) 4.834 11.983 ( -0.549 0.355 -0.494) 0.820 11.985 ( -0.621 0.095 -0.357) 0.723 12.455 ( -3.353 0.164 0.547) 3.401 12.490 ( -2.205 -3.401 1.315) 4.261 13.373 ( -2.522 0.116 -0.007) 2.525 13.420 ( -0.082 -4.332 -0.115) 4.334 14.180 ( -1.863 1.997 0.384) 2.758 14.225 ( -2.006 -2.372 -1.005) 3.265 15.627 ( -0.091 1.635 3.980) 4.304 15.635 ( 0.037 0.899 3.700) 3.808 16.052 ( 3.406 4.168 -4.048) 6.735 16.106 ( 5.121 -0.754 -4.765) 7.035 16.555 ( 1.760 1.172 0.035) 2.115 16.578 ( 1.304 -1.220 -1.973) 2.661 17.007 ( -2.119 0.686 1.120) 2.493 17.025 ( -1.287 -0.968 1.529) 2.221 ======================= Grid point 72 (40/56) ======================= q-point: (-0.17 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( -1.474 10.618 6.384) 12.477 1.055 ( -1.391 0.522 7.811) 7.951 1.150 ( 0.322 5.474 0.668) 5.524 1.244 ( -0.656 -3.479 4.041) 5.373 1.445 ( 3.574 -1.948 0.509) 4.102 1.455 ( -1.311 -2.016 0.878) 2.560 1.572 ( -3.927 5.323 -5.789) 8.790 1.617 ( -3.736 1.121 -6.022) 7.175 1.671 ( -4.894 0.801 -3.721) 6.200 1.690 ( -1.482 2.296 -1.709) 3.224 1.746 ( -2.209 0.583 0.431) 2.325 1.775 ( -1.838 0.041 -0.261) 1.857 1.894 ( 0.318 4.031 1.103) 4.191 1.915 ( -2.072 0.598 2.339) 3.182 1.968 ( -1.979 2.763 0.740) 3.478 2.003 ( -3.812 -0.167 3.410) 5.118 2.073 ( 3.800 2.166 -0.572) 4.412 2.092 ( 3.923 2.532 -6.733) 8.193 2.128 ( 1.654 -5.575 3.352) 6.712 2.210 ( 2.271 -2.939 -1.094) 3.872 2.285 ( 0.654 2.045 1.285) 2.503 2.328 ( 4.193 -1.312 0.481) 4.420 2.384 ( 5.121 0.312 -2.325) 5.633 2.408 ( -0.903 1.624 0.354) 1.891 2.440 ( 0.170 -0.121 0.443) 0.490 2.498 ( -0.521 3.106 0.524) 3.193 2.573 ( -0.637 -5.034 -1.160) 5.205 2.588 ( -1.251 -1.892 0.741) 2.386 2.678 ( -1.047 -0.362 -1.078) 1.546 2.697 ( -0.528 -2.221 1.981) 3.023 2.761 ( 0.969 3.093 -0.148) 3.244 2.841 ( -4.312 -3.693 -0.275) 5.684 2.908 ( 3.914 -0.310 0.644) 3.978 2.980 ( 3.095 -5.589 -1.000) 6.467 3.056 ( -3.064 5.821 -2.976) 7.220 3.125 ( -2.875 1.636 -7.082) 7.816 3.190 ( 4.247 0.008 0.875) 4.337 3.261 ( -0.372 -4.303 0.594) 4.359 3.415 ( 1.817 4.385 -1.447) 4.963 3.515 ( -0.195 -5.233 -0.593) 5.270 3.516 ( 2.392 3.783 2.669) 5.211 3.587 ( 0.563 -1.909 2.678) 3.337 3.658 ( 0.810 1.052 6.648) 6.779 3.669 ( 1.992 -0.234 1.579) 2.553 3.735 ( 5.505 4.341 -1.322) 7.134 3.859 ( 2.924 -7.266 -4.623) 9.095 4.219 ( -0.437 0.571 2.207) 2.321 4.262 ( -0.275 -3.660 2.661) 4.533 4.364 ( -2.392 0.088 -1.929) 3.075 4.406 ( -1.363 -3.796 -1.634) 4.352 4.778 ( 1.668 0.103 -0.311) 1.700 4.798 ( 1.765 -1.521 0.645) 2.418 5.213 ( 3.316 2.152 1.135) 4.112 5.284 ( 2.690 -4.367 2.588) 5.745 5.528 ( 2.382 5.728 -5.922) 8.576 5.626 ( 2.690 -3.374 -5.403) 6.914 5.699 ( 5.290 1.927 4.295) 7.082 5.725 ( 7.832 -0.496 5.135) 9.378 6.119 ( 6.046 2.030 5.154) 8.200 6.155 ( 4.115 -2.125 4.538) 6.483 6.421 ( -6.567 5.403 -2.640) 8.904 6.491 ( -7.684 -0.768 0.071) 7.723 6.754 ( -3.601 0.258 -2.082) 4.167 6.814 ( -2.862 -4.392 -2.266) 5.711 7.268 ( -4.026 4.851 2.500) 6.782 7.359 ( -3.732 -3.479 -0.203) 5.107 8.110 ( -0.847 7.879 -0.690) 7.955 8.245 ( -0.344 -5.341 -4.087) 6.734 11.974 ( 0.036 0.063 -0.504) 0.510 11.976 ( -0.059 -0.100 -0.274) 0.298 12.362 ( -4.687 0.507 0.477) 4.738 12.402 ( -5.555 -3.748 0.956) 6.769 13.335 ( -0.498 3.360 1.304) 3.638 13.432 ( 0.986 -6.113 -0.146) 6.194 14.138 ( -1.762 1.636 0.133) 2.408 14.172 ( -2.280 -1.797 -0.881) 3.034 15.638 ( 0.407 2.108 3.922) 4.471 15.653 ( 0.884 0.729 3.662) 3.837 16.105 ( 1.631 5.190 -4.668) 7.168 16.190 ( 2.526 -2.992 -6.105) 7.253 16.609 ( 2.690 1.100 0.574) 2.962 16.637 ( 4.300 -1.497 0.059) 4.553 16.962 ( -1.603 1.577 0.029) 2.249 16.991 ( -2.054 -1.229 1.396) 2.771 ======================= Grid point 91 (41/56) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( -3.146 0.000 -8.266) 8.845 0.776 ( 3.146 0.000 8.266) 8.845 0.872 ( -2.917 0.000 -8.234) 8.736 0.872 ( 2.917 0.000 8.234) 8.736 1.306 ( -2.905 0.000 -10.809) 11.193 1.306 ( 2.905 0.000 10.809) 11.193 1.360 ( 0.422 0.000 -3.591) 3.616 1.360 ( -0.422 0.000 3.591) 3.616 1.533 ( -3.950 0.000 0.072) 3.950 1.533 ( 3.950 0.000 -0.072) 3.950 1.718 ( -0.583 0.000 -2.153) 2.230 1.718 ( 0.583 0.000 2.153) 2.230 1.834 ( -1.545 0.000 -9.280) 9.408 1.834 ( 1.545 0.000 9.280) 9.408 1.947 ( -2.194 0.000 -5.498) 5.919 1.947 ( 2.194 0.000 5.498) 5.919 2.002 ( -0.194 0.000 -3.108) 3.114 2.002 ( 0.194 0.000 3.108) 3.114 2.258 ( 3.336 0.000 -6.222) 7.060 2.258 ( -3.336 0.000 6.222) 7.060 2.332 ( 4.194 0.000 -7.054) 8.207 2.332 ( -4.194 0.000 7.054) 8.207 2.349 ( -0.221 0.000 -8.089) 8.092 2.349 ( 0.221 0.000 8.089) 8.092 2.477 ( -2.258 0.000 -1.432) 2.674 2.477 ( 2.258 0.000 1.432) 2.674 2.621 ( 4.742 0.000 -4.077) 6.254 2.621 ( -4.742 0.000 4.077) 6.254 2.638 ( -2.848 0.000 -3.748) 4.707 2.638 ( 2.848 0.000 3.748) 4.707 2.844 ( -1.048 0.000 -1.191) 1.586 2.844 ( 1.048 0.000 1.191) 1.586 3.093 ( 0.571 0.000 -1.316) 1.434 3.093 ( -0.571 0.000 1.316) 1.434 3.160 ( 2.213 0.000 -2.282) 3.179 3.160 ( -2.213 0.000 2.282) 3.179 3.299 ( -1.022 0.000 -0.273) 1.058 3.299 ( 1.022 0.000 0.273) 1.058 3.482 ( -3.722 0.000 -0.790) 3.805 3.482 ( 3.722 0.000 0.790) 3.805 3.556 ( 0.374 0.000 -1.378) 1.427 3.556 ( -0.374 0.000 1.378) 1.427 3.754 ( -1.234 0.000 -3.231) 3.458 3.754 ( 1.234 0.000 3.231) 3.458 3.908 ( -6.564 0.000 -9.433) 11.492 3.908 ( 6.564 0.000 9.433) 11.492 4.436 ( -0.718 0.000 -1.964) 2.091 4.436 ( 0.718 0.000 1.964) 2.091 4.520 ( -0.735 0.000 -1.960) 2.093 4.520 ( 0.735 0.000 1.960) 2.093 4.943 ( -1.627 0.000 -6.457) 6.659 4.943 ( 1.627 0.000 6.457) 6.659 5.212 ( -2.705 0.000 -3.038) 4.068 5.212 ( 2.705 0.000 3.038) 4.068 5.464 ( -3.223 0.000 -0.094) 3.224 5.464 ( 3.223 0.000 0.094) 3.224 6.016 ( 1.930 0.000 -5.736) 6.052 6.016 ( -1.930 0.000 5.736) 6.052 6.070 ( -1.400 0.000 -5.221) 5.405 6.070 ( 1.400 0.000 5.221) 5.405 6.457 ( -11.646 0.000 -9.998) 15.349 6.457 ( 11.646 0.000 9.998) 15.349 6.917 ( -0.637 0.000 -2.266) 2.354 6.917 ( 0.637 0.000 2.266) 2.354 7.149 ( -4.862 0.000 -5.923) 7.663 7.149 ( 4.862 0.000 5.923) 7.663 7.836 ( -7.793 0.000 -1.562) 7.948 7.836 ( 7.793 0.000 1.562) 7.948 12.017 ( -0.488 0.000 -0.177) 0.519 12.017 ( 0.488 0.000 0.177) 0.519 12.461 ( -7.190 0.000 -4.976) 8.744 12.461 ( 7.190 0.000 4.976) 8.744 13.675 ( -11.904 0.000 3.384) 12.376 13.675 ( 11.904 0.000 -3.384) 12.376 14.120 ( 2.160 0.000 -3.238) 3.892 14.120 ( -2.160 0.000 3.238) 3.892 15.606 ( 0.053 0.000 -4.113) 4.113 15.606 ( -0.053 0.000 4.113) 4.113 15.794 ( 2.175 0.000 -0.801) 2.318 15.794 ( -2.175 0.000 0.801) 2.318 16.746 ( -3.876 0.000 -4.846) 6.206 16.746 ( 3.876 0.000 4.846) 6.206 16.929 ( -12.352 0.000 1.273) 12.417 16.929 ( 12.352 0.000 -1.273) 12.417 ======================= Grid point 93 (42/56) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( -5.865 0.000 -18.647) 19.548 0.746 ( 2.223 0.000 -4.685) 5.186 0.884 ( 1.574 0.000 1.905) 2.472 0.907 ( 5.512 0.000 16.817) 17.698 1.338 ( -1.983 0.000 2.021) 2.831 1.351 ( -0.550 0.000 0.963) 1.109 1.417 ( -5.902 0.000 -3.526) 6.875 1.463 ( 12.275 0.000 -7.577) 14.425 1.540 ( 10.363 0.000 2.744) 10.720 1.563 ( -0.478 0.000 -1.196) 1.288 1.609 ( -7.708 0.000 -3.456) 8.447 1.701 ( 0.442 0.000 -1.973) 2.022 1.794 ( 0.722 0.000 -9.588) 9.615 1.836 ( -0.562 0.000 6.441) 6.466 1.991 ( 6.093 0.000 8.354) 10.340 2.009 ( -0.465 0.000 5.367) 5.387 2.063 ( 2.472 0.000 1.147) 2.725 2.118 ( 8.065 0.000 -0.630) 8.090 2.128 ( -5.853 0.000 5.388) 7.955 2.252 ( -3.210 0.000 6.838) 7.554 2.253 ( -2.941 0.000 1.332) 3.229 2.303 ( -1.192 0.000 -7.568) 7.662 2.356 ( 0.656 0.000 1.424) 1.568 2.405 ( 2.531 0.000 -7.864) 8.261 2.463 ( -3.470 0.000 -2.245) 4.133 2.508 ( 2.831 0.000 -2.846) 4.014 2.548 ( 2.530 0.000 -2.555) 3.595 2.600 ( 0.009 0.000 -5.861) 5.861 2.634 ( -1.095 0.000 6.471) 6.563 2.773 ( 3.820 0.000 6.979) 7.957 2.864 ( -1.065 0.000 1.415) 1.771 2.870 ( 2.979 0.000 -2.680) 4.008 2.994 ( -6.763 0.000 -0.686) 6.797 3.021 ( -5.432 0.000 -0.750) 5.484 3.076 ( -5.799 0.000 4.354) 7.251 3.151 ( -2.442 0.000 0.275) 2.457 3.251 ( -3.339 0.000 -0.522) 3.379 3.306 ( 0.024 0.000 -0.366) 0.366 3.460 ( 1.749 0.000 -0.180) 1.759 3.460 ( -3.240 0.000 -3.811) 5.002 3.505 ( -4.334 0.000 4.658) 6.362 3.653 ( 2.674 0.000 2.656) 3.769 3.727 ( 1.641 0.000 -4.082) 4.400 3.735 ( -6.664 0.000 -6.498) 9.308 3.827 ( 3.776 0.000 0.936) 3.891 4.023 ( 2.127 0.000 4.486) 4.965 4.377 ( -3.042 0.000 -1.196) 3.269 4.414 ( -1.685 0.000 1.022) 1.970 4.553 ( 2.575 0.000 -3.251) 4.147 4.587 ( 3.367 0.000 0.458) 3.398 4.899 ( -0.543 0.000 -6.128) 6.152 4.962 ( -0.735 0.000 3.671) 3.744 5.121 ( -4.065 0.000 0.583) 4.107 5.175 ( -6.041 0.000 1.660) 6.265 5.395 ( -1.849 0.000 5.662) 5.957 5.448 ( -4.567 0.000 0.129) 4.569 5.885 ( -9.433 0.000 -5.610) 10.975 5.900 ( -10.157 0.000 6.151) 11.874 5.998 ( -10.505 0.000 -11.493) 15.571 6.083 ( 0.269 0.000 6.452) 6.457 6.314 ( 7.421 0.000 -5.405) 9.181 6.622 ( 4.571 0.000 9.646) 10.674 6.990 ( -3.446 0.000 -1.899) 3.935 7.012 ( 4.998 0.000 -1.189) 5.137 7.165 ( 12.575 0.000 -8.186) 15.005 7.242 ( 3.348 0.000 2.870) 4.409 7.748 ( -0.161 0.000 2.314) 2.319 8.008 ( 5.362 0.000 4.718) 7.142 11.959 ( -2.606 0.000 -0.693) 2.696 11.961 ( -3.315 0.000 1.282) 3.554 12.475 ( 5.281 0.000 -0.852) 5.350 12.753 ( 12.284 0.000 16.084) 20.238 13.413 ( -7.852 0.000 -5.963) 9.859 13.800 ( 0.978 0.000 -9.489) 9.539 14.155 ( 4.385 0.000 1.530) 4.644 14.194 ( 4.165 0.000 -2.707) 4.968 15.595 ( -0.325 0.000 -4.127) 4.140 15.603 ( -0.758 0.000 3.716) 3.793 15.746 ( -2.229 0.000 4.199) 4.754 15.808 ( -1.165 0.000 -1.322) 1.762 16.623 ( -8.517 0.000 -2.137) 8.781 16.638 ( -4.232 0.000 -4.786) 6.389 16.897 ( 4.648 0.000 2.057) 5.083 17.129 ( 5.096 0.000 -5.992) 7.866 ======================= Grid point 94 (43/56) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 7.485 0.000 -6.292) 9.779 0.851 ( 6.976 0.000 -8.774) 11.210 0.986 ( 6.302 0.000 0.574) 6.328 1.037 ( 2.551 0.000 15.772) 15.977 1.280 ( -2.785 0.000 5.397) 6.073 1.281 ( -5.714 0.000 0.179) 5.716 1.341 ( 0.210 0.000 -8.122) 8.125 1.454 ( -4.222 0.000 -2.068) 4.701 1.548 ( -5.246 0.000 -4.684) 7.033 1.557 ( 1.567 0.000 3.714) 4.031 1.630 ( -0.069 0.000 -1.456) 1.458 1.720 ( -7.741 0.000 7.096) 10.502 1.885 ( 1.427 0.000 -3.674) 3.942 1.889 ( 3.929 0.000 2.281) 4.543 1.931 ( 11.805 0.000 -7.508) 13.990 2.095 ( -1.065 0.000 -1.462) 1.808 2.114 ( -2.360 0.000 3.444) 4.175 2.136 ( 4.311 0.000 -1.415) 4.538 2.190 ( 1.571 0.000 1.543) 2.202 2.236 ( -0.301 0.000 0.543) 0.620 2.252 ( -1.692 0.000 -2.699) 3.186 2.297 ( 3.713 0.000 -0.428) 3.737 2.346 ( 2.014 0.000 -0.685) 2.127 2.427 ( 3.610 0.000 -7.288) 8.134 2.516 ( 3.619 0.000 0.197) 3.624 2.548 ( -1.545 0.000 2.651) 3.069 2.576 ( 3.533 0.000 4.026) 5.357 2.632 ( 1.824 0.000 5.379) 5.680 2.680 ( 5.130 0.000 -2.774) 5.832 2.773 ( -4.042 0.000 1.651) 4.366 2.778 ( -5.053 0.000 2.371) 5.581 2.862 ( -3.843 0.000 -4.241) 5.723 2.921 ( -4.383 0.000 3.419) 5.559 2.923 ( -7.589 0.000 2.984) 8.155 2.957 ( 3.928 0.000 4.368) 5.875 3.091 ( -2.745 0.000 -0.163) 2.749 3.165 ( -4.224 0.000 -1.463) 4.470 3.294 ( -2.288 0.000 -2.480) 3.374 3.391 ( -1.334 0.000 -5.127) 5.297 3.442 ( -1.732 0.000 4.165) 4.510 3.491 ( -0.264 0.000 3.139) 3.150 3.594 ( -3.976 0.000 -2.850) 4.892 3.659 ( 2.263 0.000 -2.352) 3.264 3.827 ( 3.462 0.000 -1.287) 3.693 3.899 ( 2.318 0.000 0.904) 2.488 3.993 ( -4.504 0.000 -0.642) 4.549 4.325 ( -1.463 0.000 0.275) 1.488 4.369 ( -2.541 0.000 -1.513) 2.957 4.600 ( 2.256 0.000 -2.617) 3.455 4.636 ( 1.332 0.000 -0.318) 1.369 4.897 ( 0.227 0.000 -3.903) 3.910 4.935 ( -1.721 0.000 3.618) 4.007 5.075 ( -0.053 0.000 -0.103) 0.116 5.086 ( -1.169 0.000 2.847) 3.078 5.306 ( -7.221 0.000 0.436) 7.234 5.334 ( -5.642 0.000 3.205) 6.489 5.702 ( -5.638 0.000 -4.196) 7.028 5.721 ( -5.961 0.000 3.006) 6.676 5.822 ( -1.575 0.000 -4.616) 4.878 6.040 ( -5.634 0.000 4.540) 7.236 6.527 ( 9.797 0.000 -5.128) 11.058 6.694 ( 0.675 0.000 5.930) 5.969 6.961 ( 1.435 0.000 2.583) 2.955 7.059 ( -0.254 0.000 -1.485) 1.507 7.317 ( 3.339 0.000 1.926) 3.855 7.361 ( 5.160 0.000 -7.733) 9.296 7.820 ( 5.861 0.000 1.664) 6.093 8.048 ( -1.833 0.000 2.520) 3.116 11.925 ( -0.464 0.000 1.311) 1.390 11.931 ( -0.277 0.000 -0.798) 0.845 12.590 ( 4.966 0.000 0.467) 4.988 12.822 ( -5.367 0.000 5.659) 7.799 13.462 ( 9.214 0.000 6.583) 11.324 13.759 ( -2.523 0.000 -10.772) 11.064 14.246 ( 3.168 0.000 0.343) 3.187 14.264 ( 2.394 0.000 -2.113) 3.193 15.584 ( 0.018 0.000 -3.830) 3.830 15.591 ( -0.747 0.000 3.642) 3.717 15.718 ( -1.086 0.000 6.052) 6.149 15.758 ( -2.110 0.000 -5.367) 5.767 16.528 ( -1.282 0.000 1.348) 1.861 16.563 ( -2.066 0.000 -4.504) 4.955 16.996 ( 4.170 0.000 2.001) 4.625 17.149 ( -1.465 0.000 -4.458) 4.693 ======================= Grid point 95 (44/56) ======================= q-point: ( 0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( -6.930 0.000 -6.016) 9.177 0.883 ( 6.930 0.000 6.016) 9.177 1.036 ( 2.371 0.000 -11.789) 12.025 1.036 ( -2.371 0.000 11.789) 12.025 1.273 ( 1.116 0.000 -4.032) 4.184 1.273 ( -1.116 0.000 4.032) 4.184 1.369 ( -6.327 0.000 -6.612) 9.151 1.369 ( 6.327 0.000 6.612) 9.151 1.500 ( 8.868 0.000 -8.895) 12.560 1.500 ( -8.868 0.000 8.895) 12.560 1.609 ( -1.263 0.000 -1.702) 2.120 1.609 ( 1.263 0.000 1.702) 2.120 1.965 ( 1.170 0.000 -1.603) 1.985 1.965 ( -1.170 0.000 1.603) 1.985 2.011 ( 1.580 0.000 -2.661) 3.095 2.011 ( -1.580 0.000 2.661) 3.095 2.150 ( -3.887 0.000 -6.821) 7.851 2.150 ( 3.887 0.000 6.821) 7.851 2.223 ( 0.688 0.000 -2.820) 2.903 2.223 ( -0.688 0.000 2.820) 2.903 2.298 ( 6.499 0.000 -5.539) 8.539 2.298 ( -6.499 0.000 5.539) 8.539 2.482 ( -5.742 0.000 0.968) 5.823 2.482 ( 5.742 0.000 -0.968) 5.823 2.493 ( 0.435 0.000 -0.755) 0.871 2.493 ( -0.435 0.000 0.755) 0.871 2.631 ( -1.176 0.000 -0.961) 1.519 2.631 ( 1.176 0.000 0.961) 1.519 2.740 ( -4.025 0.000 -1.622) 4.340 2.740 ( 4.025 0.000 1.622) 4.340 2.767 ( -2.772 0.000 -7.394) 7.897 2.767 ( 2.772 0.000 7.394) 7.897 2.855 ( 0.871 0.000 -4.035) 4.128 2.855 ( -0.871 0.000 4.035) 4.128 3.034 ( -2.027 0.000 -1.881) 2.765 3.034 ( 2.027 0.000 1.881) 2.765 3.174 ( -6.088 0.000 -5.982) 8.535 3.174 ( 6.088 0.000 5.982) 8.535 3.407 ( 2.133 0.000 -2.407) 3.216 3.407 ( -2.133 0.000 2.407) 3.216 3.515 ( -2.419 0.000 -4.618) 5.213 3.515 ( 2.419 0.000 4.618) 5.213 3.780 ( -6.793 0.000 -2.072) 7.102 3.780 ( 6.793 0.000 2.072) 7.102 3.929 ( -0.709 0.000 -0.632) 0.950 3.929 ( 0.709 0.000 0.632) 0.950 4.321 ( -1.048 0.000 -1.817) 2.097 4.321 ( 1.048 0.000 1.817) 2.097 4.638 ( 1.241 0.000 -0.927) 1.549 4.638 ( -1.241 0.000 0.927) 1.549 4.908 ( 1.434 0.000 -3.556) 3.834 4.908 ( -1.434 0.000 3.556) 3.834 5.092 ( 0.214 0.000 -2.194) 2.204 5.092 ( -0.214 0.000 2.194) 2.204 5.225 ( -1.739 0.000 -0.331) 1.770 5.225 ( 1.739 0.000 0.331) 1.770 5.650 ( 0.974 0.000 -1.809) 2.054 5.650 ( -0.974 0.000 1.809) 2.054 5.893 ( -6.861 0.000 0.987) 6.931 5.893 ( 6.861 0.000 -0.987) 6.931 6.670 ( 4.106 0.000 -5.734) 7.052 6.670 ( -4.106 0.000 5.734) 7.052 7.019 ( -2.593 0.000 -3.371) 4.253 7.019 ( 2.593 0.000 3.371) 4.253 7.380 ( -1.508 0.000 -4.135) 4.401 7.380 ( 1.508 0.000 4.135) 4.401 7.960 ( -6.031 0.000 0.602) 6.061 7.960 ( 6.031 0.000 -0.602) 6.061 11.927 ( -0.144 0.000 -1.021) 1.032 11.927 ( 0.144 0.000 1.021) 1.032 12.698 ( -5.405 0.000 -0.189) 5.409 12.698 ( 5.405 0.000 0.189) 5.409 13.653 ( -6.017 0.000 -11.512) 12.990 13.653 ( 6.017 0.000 11.512) 12.990 14.285 ( -0.327 0.000 -1.220) 1.263 14.285 ( 0.327 0.000 1.220) 1.263 15.584 ( 0.457 0.000 -3.664) 3.692 15.584 ( -0.457 0.000 3.664) 3.692 15.720 ( -0.423 0.000 -6.530) 6.544 15.720 ( 0.423 0.000 6.530) 6.544 16.530 ( -0.574 0.000 -3.810) 3.853 16.530 ( 0.574 0.000 3.810) 3.853 17.084 ( -3.575 0.000 -2.788) 4.533 17.084 ( 3.575 0.000 2.788) 4.533 ======================= Grid point 99 (45/56) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( -0.332 5.015 -4.059) 6.460 0.833 ( 0.332 5.015 4.059) 6.460 0.931 ( 3.240 6.011 -2.828) 7.391 0.931 ( -3.240 6.011 2.828) 7.391 1.330 ( -1.175 2.192 -2.386) 3.447 1.330 ( 1.175 2.192 2.386) 3.447 1.404 ( -1.509 3.115 -0.768) 3.545 1.404 ( 1.509 3.115 0.768) 3.545 1.558 ( 2.891 2.618 -3.059) 4.956 1.558 ( -2.891 2.618 3.059) 4.956 1.731 ( -0.091 1.738 -3.053) 3.514 1.731 ( 0.091 1.738 3.053) 3.514 1.846 ( -0.860 1.492 -8.456) 8.630 1.846 ( 0.860 1.492 8.456) 8.630 1.966 ( -3.250 1.311 -3.883) 5.231 1.966 ( 3.250 1.311 3.883) 5.231 2.080 ( -0.183 5.974 -5.508) 8.128 2.080 ( 0.183 5.974 5.508) 8.128 2.220 ( 1.283 -2.827 -6.540) 7.239 2.220 ( -1.283 -2.827 6.540) 7.239 2.307 ( 2.886 -3.038 -9.537) 10.416 2.307 ( -2.886 -3.038 9.537) 10.416 2.352 ( 0.630 1.797 -1.797) 2.618 2.352 ( -0.630 1.797 1.797) 2.618 2.454 ( 1.772 -1.335 -2.809) 3.579 2.454 ( -1.772 -1.335 2.809) 3.579 2.580 ( -2.655 -2.091 -6.745) 7.544 2.580 ( 2.655 -2.091 6.745) 7.544 2.673 ( -2.558 0.409 -4.246) 4.974 2.673 ( 2.558 0.409 4.246) 4.974 2.817 ( -1.550 -1.853 -2.630) 3.571 2.817 ( 1.550 -1.853 2.630) 3.571 3.046 ( -2.374 -4.739 -3.331) 6.260 3.046 ( 2.374 -4.739 3.331) 6.260 3.184 ( 0.571 1.164 -3.136) 3.394 3.184 ( -0.571 1.164 3.136) 3.394 3.267 ( 1.430 -1.881 -0.993) 2.563 3.267 ( -1.430 -1.881 0.993) 2.563 3.460 ( -0.503 0.188 -2.052) 2.121 3.460 ( 0.503 0.188 2.052) 2.121 3.610 ( -1.347 2.308 -2.657) 3.768 3.610 ( 1.347 2.308 2.657) 3.768 3.780 ( -1.233 1.438 -3.689) 4.147 3.780 ( 1.233 1.438 3.689) 4.147 3.847 ( -5.365 -4.660 -7.829) 10.573 3.847 ( 5.365 -4.660 7.829) 10.573 4.368 ( -2.537 -3.785 -0.962) 4.657 4.368 ( 2.537 -3.785 0.962) 4.657 4.544 ( 1.602 -1.424 -1.047) 2.385 4.544 ( -1.602 -1.424 1.047) 2.385 4.909 ( 0.468 -2.280 -4.618) 5.172 4.909 ( -0.468 -2.280 4.618) 5.172 5.218 ( -0.981 0.738 -1.437) 1.889 5.218 ( 0.981 0.738 1.437) 1.889 5.501 ( -3.019 2.840 -1.410) 4.378 5.501 ( 3.019 2.840 1.410) 4.378 5.986 ( -2.458 -1.689 -3.349) 4.485 5.986 ( 2.458 -1.689 3.349) 4.485 6.070 ( -5.254 -0.099 -3.442) 6.282 6.070 ( 5.254 -0.099 3.442) 6.282 6.465 ( -7.528 -0.048 -7.652) 10.734 6.465 ( 7.528 -0.048 7.652) 10.734 6.725 ( -1.323 -9.894 -8.937) 13.399 6.725 ( 1.323 -9.894 8.937) 13.399 7.267 ( -4.021 5.296 -1.181) 6.754 7.267 ( 4.021 5.296 1.181) 6.754 7.936 ( -4.097 7.601 -8.811) 12.336 7.936 ( 4.097 7.601 8.811) 12.336 12.001 ( -0.363 -1.276 -0.270) 1.354 12.001 ( 0.363 -1.276 0.270) 1.354 12.430 ( -5.449 -2.764 -3.605) 7.094 12.430 ( 5.449 -2.764 3.605) 7.094 13.595 ( -3.055 -6.349 -7.238) 10.101 13.595 ( 3.055 -6.349 7.238) 10.101 14.124 ( 0.652 0.228 -2.765) 2.850 14.124 ( -0.652 0.228 2.765) 2.850 15.610 ( -0.305 1.522 -1.893) 2.448 15.610 ( 0.305 1.522 1.893) 2.448 15.893 ( -1.516 6.982 -5.019) 8.731 15.893 ( 1.516 6.982 5.019) 8.731 16.734 ( -3.477 -1.061 -4.551) 5.825 16.734 ( 3.477 -1.061 4.551) 5.825 16.942 ( -10.473 0.945 1.325) 10.598 16.942 ( 10.473 0.945 -1.325) 10.598 ======================= Grid point 101 (46/56) ======================= q-point: ( 0.17 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( -3.808 5.911 -16.182) 17.644 0.815 ( 1.398 5.583 3.350) 6.659 0.964 ( 2.546 7.474 -4.432) 9.055 0.991 ( 4.459 8.098 15.011) 17.630 1.334 ( -0.234 0.084 0.778) 0.816 1.394 ( -0.797 2.878 -0.864) 3.109 1.420 ( 0.084 1.224 -1.067) 1.626 1.483 ( 4.486 1.276 -1.351) 4.856 1.559 ( 6.993 1.906 2.194) 7.573 1.610 ( -2.617 3.237 -1.664) 4.483 1.646 ( -2.987 4.416 -3.892) 6.601 1.721 ( 1.215 1.738 -0.299) 2.141 1.841 ( 2.346 3.942 -5.254) 6.975 1.861 ( -1.148 0.128 -1.254) 1.705 1.972 ( 4.727 -0.297 -0.413) 4.754 2.007 ( -5.044 -1.072 6.032) 7.936 2.049 ( -1.010 -2.140 5.734) 6.203 2.106 ( 0.532 1.920 1.177) 2.314 2.154 ( -1.616 1.424 1.636) 2.705 2.252 ( 2.175 -2.272 -2.813) 4.220 2.267 ( 0.450 1.608 2.631) 3.116 2.301 ( -0.710 1.319 2.323) 2.764 2.366 ( 1.094 1.082 2.471) 2.911 2.402 ( 3.029 0.787 -5.190) 6.061 2.455 ( -2.142 -1.152 -4.939) 5.505 2.485 ( 1.625 -3.202 2.677) 4.479 2.531 ( 2.339 1.658 -2.640) 3.898 2.617 ( -0.276 1.039 -6.088) 6.182 2.640 ( 1.016 0.138 2.362) 2.575 2.773 ( 4.122 -0.639 6.149) 7.431 2.819 ( 1.527 -3.184 -1.154) 3.715 2.865 ( 1.704 -0.945 1.760) 2.626 2.922 ( -5.835 -5.536 -2.743) 8.498 3.016 ( -6.012 -1.037 2.649) 6.652 3.125 ( -5.732 2.977 3.058) 7.146 3.156 ( -3.062 -0.081 -0.077) 3.064 3.208 ( -3.292 -3.792 0.519) 5.049 3.299 ( 1.146 -0.787 -0.889) 1.650 3.428 ( -3.237 -1.470 -2.864) 4.565 3.481 ( -1.203 -0.404 2.347) 2.668 3.527 ( -3.410 2.855 -1.503) 4.695 3.607 ( 1.570 -3.340 3.199) 4.884 3.695 ( -3.354 -2.316 -4.519) 6.085 3.739 ( -2.504 1.830 -3.485) 4.665 3.868 ( 2.799 1.004 -0.705) 3.056 3.979 ( 3.226 -4.354 4.606) 7.112 4.305 ( -2.073 -3.277 -1.256) 4.076 4.426 ( 0.489 -2.215 -0.592) 2.345 4.503 ( 0.186 -2.617 0.156) 2.628 4.585 ( 1.274 -2.938 -2.350) 3.972 4.890 ( -1.161 -4.789 2.049) 5.337 4.906 ( -0.497 -0.479 -3.553) 3.619 5.149 ( -4.792 1.359 1.942) 5.347 5.178 ( -3.203 1.982 1.036) 3.907 5.417 ( -3.038 1.117 3.077) 4.466 5.483 ( -4.989 3.451 1.244) 6.192 5.809 ( -8.959 -5.060 0.105) 10.290 5.873 ( -8.629 -0.630 -4.268) 9.647 6.065 ( -7.903 4.577 -5.113) 10.467 6.139 ( 1.969 3.609 4.035) 5.761 6.364 ( 5.181 4.223 -3.224) 7.421 6.555 ( 4.422 -6.901 2.180) 8.481 6.782 ( 6.854 -12.227 5.477) 15.050 6.926 ( 4.658 -4.532 0.614) 6.528 7.178 ( 1.802 2.444 -0.403) 3.063 7.390 ( 4.465 5.370 -5.544) 8.917 7.858 ( -0.195 9.058 -2.572) 9.418 8.067 ( 3.813 4.394 6.953) 9.066 11.957 ( -1.953 -0.106 -0.486) 2.015 11.960 ( -2.496 -0.038 1.065) 2.713 12.454 ( 5.152 -1.997 -0.958) 5.608 12.667 ( 10.881 -7.348 10.430) 16.768 13.395 ( -5.921 -1.482 -5.123) 7.968 13.709 ( 1.857 -7.700 -5.770) 9.800 14.143 ( 3.125 -0.435 0.138) 3.158 14.192 ( 3.682 -0.725 -0.177) 3.757 15.593 ( -0.577 1.266 -1.195) 1.834 15.617 ( -0.036 1.832 0.644) 1.943 15.837 ( -2.603 6.769 -0.331) 7.260 15.904 ( -2.045 6.884 4.574) 8.514 16.616 ( -5.879 -0.237 -2.616) 6.439 16.656 ( -6.387 0.982 -2.807) 7.046 16.898 ( 4.142 0.344 1.551) 4.436 17.119 ( 4.829 -1.123 -4.958) 7.012 ======================= Grid point 102 (47/56) ======================= q-point: ( 0.33 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 6.048 5.797 -6.496) 10.601 0.907 ( 5.402 4.956 -3.184) 7.993 1.042 ( 4.651 5.792 -1.644) 7.608 1.094 ( 1.091 6.028 12.876) 14.259 1.305 ( -2.677 3.070 2.356) 4.706 1.345 ( -1.711 3.638 0.262) 4.029 1.376 ( -0.816 3.952 -5.772) 7.043 1.479 ( -4.074 1.544 -0.436) 4.379 1.549 ( -4.039 0.930 -2.903) 5.061 1.587 ( 0.541 2.956 4.406) 5.333 1.675 ( 0.425 3.703 -3.256) 4.949 1.737 ( -8.109 0.872 6.603) 10.493 1.858 ( 5.667 -1.078 2.328) 6.220 1.912 ( 2.587 0.508 -1.219) 2.905 1.960 ( 8.516 2.199 -6.371) 10.860 2.047 ( 0.260 -3.163 -2.311) 3.926 2.081 ( -2.573 -2.885 0.462) 3.893 2.111 ( 4.069 -0.891 0.129) 4.168 2.208 ( 4.383 1.262 -0.387) 4.577 2.242 ( 0.829 -0.596 0.878) 1.346 2.274 ( -1.364 1.707 -0.120) 2.189 2.292 ( -3.276 1.134 -2.729) 4.412 2.386 ( 1.829 1.089 -2.711) 3.447 2.436 ( 2.521 -0.167 -4.929) 5.539 2.499 ( 2.325 -2.046 2.619) 4.056 2.524 ( 2.295 1.156 -0.632) 2.646 2.561 ( 3.202 -0.811 4.341) 5.455 2.641 ( 2.261 0.602 0.365) 2.368 2.725 ( 3.441 2.154 0.741) 4.127 2.775 ( -3.211 -1.120 -4.523) 5.659 2.792 ( -5.100 1.852 2.730) 6.074 2.816 ( -2.873 -1.928 0.929) 3.583 2.892 ( -3.224 -2.744 2.598) 4.967 2.940 ( -2.436 0.787 4.987) 5.606 2.970 ( -1.137 1.650 5.121) 5.499 3.085 ( -3.280 -1.806 1.141) 3.915 3.136 ( -3.080 -2.586 -1.526) 4.301 3.303 ( -2.139 0.236 -2.469) 3.275 3.349 ( -0.685 -3.043 -4.170) 5.207 3.422 ( -1.668 -1.064 2.766) 3.400 3.483 ( -2.717 -0.720 1.325) 3.107 3.605 ( -5.481 0.277 -1.231) 5.625 3.666 ( 3.164 0.135 -0.750) 3.255 3.746 ( 3.513 -4.269 -2.490) 6.064 3.903 ( 0.527 -1.686 -0.757) 1.922 3.969 ( -3.711 -2.789 0.062) 4.643 4.280 ( -0.002 -2.673 -0.692) 2.761 4.377 ( -3.517 -0.577 -0.958) 3.690 4.552 ( 2.806 -3.780 -0.628) 4.749 4.603 ( 0.846 -3.381 -1.496) 3.792 4.867 ( -1.226 -5.324 3.295) 6.381 4.876 ( -1.447 -2.796 -3.289) 4.553 5.087 ( 0.226 1.689 1.541) 2.298 5.154 ( 0.056 5.391 1.483) 5.591 5.322 ( -6.651 0.821 1.304) 6.827 5.349 ( -6.494 2.109 1.554) 7.003 5.691 ( -2.144 -2.054 3.077) 4.276 5.708 ( -4.470 0.424 -4.821) 6.588 5.888 ( -4.678 5.012 -4.319) 8.103 6.078 ( -6.933 3.180 3.611) 8.439 6.558 ( 9.503 2.677 -3.669) 10.533 6.668 ( 3.890 -2.738 3.435) 5.867 6.876 ( 1.923 -9.396 2.168) 9.833 6.951 ( 0.102 -4.009 0.398) 4.030 7.300 ( 5.749 -0.258 4.463) 7.282 7.434 ( 0.638 3.556 -8.010) 8.788 7.913 ( 4.953 7.578 -2.232) 9.324 8.098 ( -1.661 3.900 4.571) 6.234 11.934 ( -0.250 0.844 1.100) 1.409 11.938 ( -0.062 0.687 -0.608) 0.920 12.566 ( 4.862 -2.262 0.074) 5.363 12.760 ( -2.913 -5.802 4.743) 8.040 13.428 ( 7.548 -2.788 3.947) 8.962 13.691 ( -1.957 -6.134 -8.369) 10.559 14.219 ( 3.317 -1.531 -1.465) 3.936 14.254 ( 1.756 -1.338 0.824) 2.357 15.588 ( 0.332 1.442 -1.052) 1.816 15.613 ( -0.414 2.008 0.502) 2.111 15.790 ( -1.665 5.768 1.925) 6.304 15.836 ( -3.594 6.020 0.220) 7.015 16.532 ( -1.478 0.390 0.985) 1.818 16.565 ( -2.313 0.196 -3.950) 4.582 16.994 ( 4.188 -0.151 1.833) 4.574 17.142 ( -1.221 -0.794 -3.920) 4.182 ======================= Grid point 103 (48/56) ======================= q-point: ( 0.50 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( -5.957 3.149 -4.692) 8.211 0.913 ( 5.957 3.149 4.692) 8.211 1.083 ( 1.897 5.090 -8.685) 10.244 1.083 ( -1.897 5.090 8.685) 10.244 1.326 ( -3.984 2.550 -4.117) 6.271 1.326 ( 3.984 2.550 4.117) 6.271 1.393 ( -4.987 3.980 -4.261) 7.673 1.393 ( 4.987 3.980 4.261) 7.673 1.525 ( 7.709 2.205 -8.809) 11.912 1.525 ( -7.709 2.205 8.809) 11.912 1.653 ( -1.003 4.018 -2.669) 4.927 1.653 ( 1.003 4.018 2.669) 4.927 1.967 ( -3.881 0.394 -2.382) 4.571 1.967 ( 3.881 0.394 2.382) 4.571 2.021 ( -0.730 0.395 -1.326) 1.564 2.021 ( 0.730 0.395 1.326) 1.564 2.138 ( -4.564 -1.282 -4.698) 6.674 2.138 ( 4.564 -1.282 4.698) 6.674 2.195 ( -2.462 -2.052 -2.794) 4.252 2.195 ( 2.462 -2.052 2.794) 4.252 2.302 ( 2.506 0.089 -5.619) 6.153 2.302 ( -2.506 0.089 5.619) 6.153 2.433 ( 0.334 -2.286 -1.274) 2.638 2.433 ( -0.334 -2.286 1.274) 2.638 2.555 ( 3.493 2.402 -2.929) 5.153 2.555 ( -3.493 2.402 2.929) 5.153 2.636 ( 1.681 0.973 -2.897) 3.488 2.636 ( -1.681 0.973 2.897) 3.488 2.718 ( 1.814 -0.351 -5.749) 6.039 2.718 ( -1.814 -0.351 5.749) 6.039 2.767 ( -1.995 -0.906 -4.937) 5.402 2.767 ( 1.995 -0.906 4.937) 5.402 2.845 ( 0.383 -0.444 -2.467) 2.536 2.845 ( -0.383 -0.444 2.467) 2.536 3.048 ( -1.272 0.089 -0.797) 1.504 3.048 ( 1.272 0.089 0.797) 1.504 3.174 ( -7.833 -0.007 -8.054) 11.234 3.174 ( 7.833 -0.007 8.054) 11.234 3.391 ( 1.720 -1.101 -1.559) 2.569 3.391 ( -1.720 -1.101 1.559) 2.569 3.485 ( -3.639 -2.387 -4.587) 6.323 3.485 ( 3.639 -2.387 4.587) 6.323 3.755 ( -3.266 -1.872 -2.478) 4.507 3.755 ( 3.266 -1.872 2.478) 4.507 3.904 ( 0.611 -2.781 -1.406) 3.176 3.904 ( -0.611 -2.781 1.406) 3.176 4.306 ( -1.489 -1.374 -1.519) 2.532 4.306 ( 1.489 -1.374 1.519) 2.532 4.599 ( -0.601 -3.414 -0.978) 3.602 4.599 ( 0.601 -3.414 0.978) 3.602 4.858 ( 0.305 -4.505 -3.403) 5.654 4.858 ( -0.305 -4.505 3.403) 5.654 5.138 ( -0.511 3.952 -0.736) 4.052 5.138 ( 0.511 3.952 0.736) 4.052 5.240 ( -0.537 1.444 -2.342) 2.803 5.240 ( 0.537 1.444 2.342) 2.803 5.668 ( -0.103 1.130 -2.931) 3.143 5.668 ( 0.103 1.130 2.931) 3.143 5.916 ( -5.410 2.262 0.677) 5.903 5.916 ( 5.410 2.262 -0.677) 5.903 6.689 ( 2.841 1.616 -5.331) 6.253 6.689 ( -2.841 1.616 5.331) 6.253 6.926 ( 0.131 -7.320 -0.365) 7.330 6.926 ( -0.131 -7.320 0.365) 7.330 7.399 ( -2.492 1.555 -7.620) 8.167 7.399 ( 2.492 1.555 7.620) 8.167 8.026 ( 1.890 5.324 -4.807) 7.417 8.026 ( -1.890 5.324 4.807) 7.417 11.937 ( -0.099 0.949 -0.876) 1.295 11.937 ( 0.099 0.949 0.876) 1.295 12.667 ( -3.522 -3.028 -0.676) 4.694 12.667 ( 3.522 -3.028 0.676) 4.694 13.597 ( -5.485 -5.009 -9.377) 11.963 13.597 ( 5.485 -5.009 9.377) 11.963 14.264 ( 0.566 -1.586 -3.201) 3.617 14.264 ( -0.566 -1.586 3.201) 3.617 15.601 ( 0.534 1.921 -1.046) 2.252 15.601 ( -0.534 1.921 1.046) 2.252 15.783 ( -0.743 5.091 -2.397) 5.676 15.783 ( 0.743 5.091 2.397) 5.676 16.530 ( -0.551 0.077 -3.307) 3.354 16.530 ( 0.551 0.077 3.307) 3.354 17.081 ( -3.510 -0.313 -2.594) 4.376 17.081 ( 3.510 -0.313 2.594) 4.376 ======================= Grid point 107 (49/56) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 1.367 8.010 -11.006) 13.681 0.966 ( -1.367 8.010 11.006) 13.681 1.091 ( -1.680 9.036 -9.548) 13.252 1.091 ( 1.680 9.036 9.548) 13.252 1.366 ( 1.028 0.535 -2.047) 2.352 1.366 ( -1.028 0.535 2.047) 2.352 1.471 ( -4.562 4.183 -2.249) 6.585 1.471 ( 4.562 4.183 2.249) 6.585 1.626 ( 2.800 3.204 -1.022) 4.376 1.626 ( -2.800 3.204 1.022) 4.376 1.781 ( 2.526 2.499 -7.051) 7.896 1.781 ( -2.526 2.499 7.051) 7.896 1.835 ( 0.201 -4.164 -2.691) 4.962 1.835 ( -0.201 -4.164 2.691) 4.962 2.007 ( -1.387 1.174 -6.470) 6.721 2.007 ( 1.387 1.174 6.470) 6.721 2.082 ( 0.774 -1.731 -7.168) 7.414 2.082 ( -0.774 -1.731 7.168) 7.414 2.219 ( -0.508 -1.681 -7.383) 7.589 2.219 ( 0.508 -1.681 7.383) 7.589 2.335 ( 1.074 8.781 -3.050) 9.357 2.335 ( -1.074 8.781 3.050) 9.357 2.404 ( 3.009 1.397 -3.029) 4.492 2.404 ( -3.009 1.397 3.029) 4.492 2.455 ( 1.565 1.952 -1.040) 2.710 2.455 ( -1.565 1.952 1.040) 2.710 2.545 ( -2.203 -0.731 -3.669) 4.341 2.545 ( 2.203 -0.731 3.669) 4.341 2.641 ( -0.475 -2.236 -1.021) 2.503 2.641 ( 0.475 -2.236 1.021) 2.503 2.786 ( -1.693 -1.484 -2.075) 3.062 2.786 ( 1.693 -1.484 2.075) 3.062 2.931 ( -3.515 -5.118 -2.391) 6.653 2.931 ( 3.515 -5.118 2.391) 6.653 3.132 ( 2.525 -5.645 -3.945) 7.335 3.132 ( -2.525 -5.645 3.945) 7.335 3.298 ( -1.046 3.328 -3.504) 4.944 3.298 ( 1.046 3.328 3.504) 4.944 3.456 ( -2.478 -1.230 -4.427) 5.220 3.456 ( 2.478 -1.230 4.427) 5.220 3.631 ( -0.064 0.341 -1.109) 1.161 3.631 ( 0.064 0.341 1.109) 1.161 3.744 ( -5.218 -4.012 -5.973) 8.888 3.744 ( 5.218 -4.012 5.973) 8.888 3.813 ( -0.788 0.700 -1.843) 2.123 3.813 ( 0.788 0.700 1.843) 2.123 4.309 ( 0.051 -2.139 -2.802) 3.525 4.309 ( -0.051 -2.139 2.802) 3.525 4.449 ( 0.944 -6.479 -3.264) 7.316 4.449 ( -0.944 -6.479 3.264) 7.316 4.862 ( 0.319 -2.691 -0.764) 2.815 4.862 ( -0.319 -2.691 0.764) 2.815 5.256 ( -1.012 3.098 -2.039) 3.845 5.256 ( 1.012 3.098 2.039) 3.845 5.534 ( -3.476 -0.070 -3.439) 4.890 5.534 ( 3.476 -0.070 3.439) 4.890 5.952 ( -4.409 -2.080 -4.916) 6.923 5.952 ( 4.409 -2.080 4.916) 6.923 6.118 ( -3.386 5.628 -1.368) 6.709 6.118 ( 3.386 5.628 1.368) 6.709 6.437 ( -0.095 -1.855 -4.088) 4.490 6.437 ( 0.095 -1.855 4.088) 4.490 6.611 ( -0.958 -2.950 -7.416) 8.039 6.611 ( 0.958 -2.950 7.416) 8.039 7.334 ( 0.651 1.946 -3.841) 4.355 7.334 ( -0.651 1.946 3.841) 4.355 8.064 ( -1.881 4.424 -8.531) 9.793 8.064 ( 1.881 4.424 8.531) 9.793 11.979 ( -0.237 -0.690 -0.148) 0.745 11.979 ( 0.237 -0.690 0.148) 0.745 12.367 ( -2.709 -3.124 -1.650) 4.452 12.367 ( 2.709 -3.124 1.650) 4.452 13.475 ( -2.096 -4.907 -6.723) 8.584 13.475 ( 2.096 -4.907 6.723) 8.584 14.126 ( -0.143 0.010 -1.782) 1.788 14.126 ( 0.143 0.010 1.782) 1.788 15.668 ( 0.399 3.649 -2.324) 4.345 15.668 ( -0.399 3.649 2.324) 4.345 16.006 ( -0.962 3.800 -6.216) 7.348 16.006 ( 0.962 3.800 6.216) 7.348 16.711 ( -2.237 -1.043 -3.405) 4.205 16.711 ( 2.237 -1.043 3.405) 4.205 16.956 ( -6.471 0.382 0.927) 6.548 16.956 ( 6.471 0.382 -0.927) 6.548 ======================= Grid point 109 (50/56) ======================= q-point: ( 0.17 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( -1.935 9.860 -11.093) 14.967 0.957 ( 0.891 8.519 6.462) 10.729 1.139 ( 4.322 8.687 -7.958) 12.549 1.196 ( 4.269 11.100 10.604) 15.934 1.337 ( 0.508 0.374 -0.641) 0.899 1.430 ( 2.431 -0.167 -0.427) 2.474 1.452 ( 2.309 1.820 -1.283) 3.208 1.539 ( -2.018 4.756 4.927) 7.139 1.593 ( 2.122 1.058 0.127) 2.375 1.702 ( -1.325 4.812 1.141) 5.120 1.719 ( 1.712 -3.665 -0.853) 4.134 1.749 ( -2.693 3.731 -0.310) 4.611 1.835 ( -1.551 0.306 2.455) 2.920 1.864 ( 0.320 -2.983 0.230) 3.009 1.937 ( -4.668 -0.473 1.566) 4.946 1.986 ( 1.381 -2.836 -2.132) 3.807 2.046 ( 1.859 1.031 -0.328) 2.151 2.133 ( -0.287 0.553 -5.107) 5.144 2.197 ( -0.016 -1.388 2.358) 2.736 2.244 ( -4.770 5.106 -2.112) 7.299 2.283 ( 2.564 -0.271 2.705) 3.737 2.316 ( -1.415 -0.122 -0.955) 1.712 2.378 ( 3.077 3.690 -1.180) 4.948 2.416 ( -1.524 -2.095 -4.196) 4.931 2.479 ( 0.277 3.325 1.789) 3.786 2.509 ( 4.425 4.883 -1.355) 6.728 2.581 ( 0.998 1.509 -2.199) 2.847 2.628 ( 5.617 1.776 -2.178) 6.281 2.653 ( -0.237 1.835 -0.880) 2.049 2.718 ( 5.190 -4.899 4.638) 8.511 2.775 ( 3.474 -1.307 1.991) 4.212 2.799 ( -2.421 -3.801 -2.303) 5.061 2.833 ( -1.702 -2.443 3.456) 4.562 2.989 ( -1.955 -1.716 3.739) 4.554 3.055 ( -3.478 -6.755 2.943) 8.148 3.111 ( -3.955 -4.684 -1.649) 6.348 3.224 ( -5.503 2.487 -1.776) 6.295 3.309 ( 0.288 2.465 0.752) 2.593 3.373 ( -4.496 -3.293 -3.060) 6.357 3.494 ( 0.178 0.701 1.159) 1.366 3.544 ( -4.583 0.291 2.985) 5.477 3.590 ( -4.055 0.042 -0.679) 4.111 3.670 ( -0.413 -0.993 -1.279) 1.671 3.770 ( -2.519 0.855 -2.766) 3.838 3.830 ( 1.518 -3.457 -3.211) 4.956 3.875 ( 2.216 -5.428 4.480) 7.379 4.263 ( -1.646 -1.200 -0.749) 2.171 4.373 ( 2.570 -2.183 -1.252) 3.597 4.410 ( -0.807 -6.180 1.196) 6.346 4.487 ( 1.704 -5.665 -1.981) 6.239 4.802 ( -2.803 -3.103 0.745) 4.248 4.877 ( -1.403 -2.978 -1.940) 3.821 5.179 ( -4.362 2.728 0.044) 5.145 5.259 ( -0.240 4.637 2.916) 5.483 5.421 ( -4.873 -0.602 0.260) 4.917 5.544 ( -4.107 0.848 3.850) 5.693 5.751 ( -8.350 -0.084 -2.045) 8.597 5.860 ( -8.764 -1.079 -4.358) 9.847 6.154 ( -5.282 3.947 -4.373) 7.912 6.218 ( 4.082 4.750 4.963) 7.991 6.376 ( 0.242 -5.236 -5.609) 7.677 6.480 ( 9.128 3.144 -1.065) 9.713 6.617 ( 4.133 -5.104 10.749) 12.597 6.842 ( 7.778 -4.048 2.228) 9.047 7.242 ( -0.721 3.944 -0.269) 4.018 7.445 ( 4.021 0.596 -5.955) 7.210 8.024 ( 0.231 6.481 -4.235) 7.745 8.137 ( 2.317 2.127 6.418) 7.147 11.959 ( -0.796 0.288 -0.078) 0.850 11.963 ( -1.027 0.322 0.540) 1.204 12.405 ( 4.779 -2.461 -0.850) 5.442 12.512 ( 7.924 -7.089 3.712) 11.262 13.368 ( -3.246 -0.913 -3.015) 4.523 13.547 ( 1.556 -7.546 -0.809) 7.747 14.142 ( 2.276 0.220 -0.694) 2.390 14.172 ( 2.715 -0.988 0.717) 2.977 15.647 ( -0.855 3.583 0.260) 3.693 15.675 ( -0.004 3.324 -1.634) 3.703 15.958 ( -2.432 4.744 -1.717) 5.601 16.013 ( -2.046 3.439 6.569) 7.692 16.616 ( -4.612 0.229 -1.888) 4.989 16.662 ( -5.534 -0.409 -0.757) 5.601 16.920 ( 2.690 1.841 0.580) 3.311 17.082 ( 4.081 -2.452 -2.967) 5.609 ======================= Grid point 110 (51/56) ======================= q-point: ( 0.33 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 3.064 9.265 -6.305) 11.619 1.030 ( 3.653 7.059 2.463) 8.321 1.198 ( 2.305 8.331 -5.560) 10.278 1.268 ( -1.006 9.762 7.897) 12.596 1.354 ( 1.531 2.387 -4.494) 5.314 1.409 ( -1.144 2.740 0.903) 3.103 1.473 ( -6.203 -1.025 0.977) 6.363 1.514 ( 0.357 8.161 0.413) 8.180 1.580 ( 0.195 0.490 3.344) 3.385 1.659 ( -3.529 2.956 7.069) 8.435 1.720 ( 0.106 1.339 0.219) 1.361 1.763 ( 1.181 1.064 -2.522) 2.981 1.832 ( 4.211 -2.128 0.245) 4.725 1.923 ( 4.954 2.823 0.391) 5.715 1.958 ( 5.302 -0.875 -0.805) 5.434 2.011 ( 0.583 -4.016 2.846) 4.957 2.043 ( -0.598 -1.315 -0.635) 1.578 2.112 ( -1.682 1.143 -2.292) 3.064 2.178 ( -1.948 -2.958 -0.326) 3.556 2.256 ( -0.181 -1.154 1.477) 1.883 2.268 ( 2.128 -0.025 -5.572) 5.964 2.329 ( -3.569 0.599 -3.341) 4.925 2.361 ( 1.618 -1.730 -3.163) 3.951 2.456 ( -0.506 3.434 -0.534) 3.512 2.489 ( 2.944 0.545 1.056) 3.175 2.569 ( 0.656 2.349 -3.520) 4.283 2.584 ( 3.310 2.046 2.577) 4.668 2.649 ( 0.183 -1.804 -2.012) 2.709 2.695 ( 0.060 -0.018 -5.958) 5.958 2.758 ( 1.883 0.959 -0.867) 2.284 2.800 ( -1.752 0.014 1.550) 2.340 2.809 ( -1.153 -4.394 1.240) 4.709 2.887 ( -3.862 3.196 4.870) 6.990 2.950 ( 3.945 -1.043 7.576) 8.605 2.991 ( -2.548 0.137 3.734) 4.523 3.002 ( -1.154 -3.156 0.849) 3.466 3.088 ( -5.906 -2.323 -0.004) 6.347 3.283 ( -2.776 -2.027 -1.638) 3.808 3.325 ( 0.969 1.349 -1.286) 2.101 3.416 ( -3.636 0.240 2.385) 4.355 3.480 ( -2.809 1.347 -1.324) 3.385 3.589 ( -5.447 -1.837 -0.091) 5.750 3.628 ( 3.376 -3.438 0.587) 4.854 3.733 ( 0.257 1.308 -2.981) 3.265 3.832 ( -0.710 -4.304 -2.912) 5.245 3.869 ( -2.842 -7.049 1.437) 7.735 4.242 ( 0.184 -1.016 -0.682) 1.237 4.344 ( -2.876 -2.520 -0.521) 3.860 4.469 ( 3.278 -3.833 -0.372) 5.058 4.518 ( 1.295 -4.552 -0.725) 4.788 4.759 ( -1.171 -4.341 1.999) 4.921 4.807 ( -3.507 -3.905 -1.910) 5.586 5.137 ( 1.037 3.073 0.440) 3.273 5.267 ( -0.283 5.369 2.146) 5.789 5.321 ( -4.374 -0.992 0.811) 4.558 5.407 ( -8.216 2.594 1.650) 8.772 5.652 ( -0.383 -1.459 2.142) 2.620 5.707 ( -3.588 -0.756 -4.644) 5.917 5.992 ( -5.727 5.133 -4.287) 8.804 6.137 ( -8.015 2.045 0.650) 8.297 6.552 ( 10.263 -3.280 0.328) 10.780 6.659 ( 5.854 1.102 -3.735) 7.031 6.720 ( 3.644 -3.404 10.739) 11.840 6.898 ( -1.407 -2.043 -1.473) 2.885 7.319 ( 5.670 2.325 3.398) 7.007 7.479 ( 0.103 0.783 -7.023) 7.067 8.058 ( 3.179 6.079 -3.498) 7.700 8.165 ( -0.681 2.303 4.911) 5.467 11.956 ( 0.234 1.219 0.633) 1.393 11.957 ( 0.359 1.122 -0.232) 1.200 12.509 ( 4.329 -3.063 -0.349) 5.315 12.619 ( 0.748 -7.333 2.461) 7.771 13.378 ( 4.180 -1.677 0.922) 4.597 13.548 ( -1.020 -7.195 -3.382) 8.015 14.199 ( 2.680 -0.446 -1.449) 3.079 14.224 ( 1.604 -1.372 1.331) 2.495 15.641 ( 0.324 3.355 0.096) 3.372 15.668 ( -0.290 3.014 -1.591) 3.420 15.903 ( -2.267 4.797 -0.087) 5.306 15.944 ( -4.296 3.977 3.934) 7.053 16.543 ( -1.745 0.661 0.410) 1.910 16.569 ( -2.626 0.138 -2.550) 3.663 16.996 ( 3.644 0.521 1.238) 3.884 17.113 ( -0.458 -2.090 -2.694) 3.440 ======================= Grid point 111 (52/56) ======================= q-point: ( 0.50 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( -3.286 5.890 -2.262) 7.114 1.008 ( 3.286 5.890 2.262) 7.114 1.231 ( 1.926 8.068 -7.010) 10.860 1.231 ( -1.926 8.068 7.010) 10.860 1.361 ( -1.668 3.269 -4.051) 5.466 1.361 ( 1.668 3.269 4.051) 5.466 1.493 ( 6.673 2.336 -7.634) 10.405 1.493 ( -6.673 2.336 7.634) 10.405 1.580 ( -0.577 4.528 -3.045) 5.487 1.580 ( 0.577 4.528 3.045) 5.487 1.749 ( -1.042 4.612 -3.174) 5.695 1.749 ( 1.042 4.612 3.174) 5.695 1.967 ( -4.832 -0.621 0.091) 4.873 1.967 ( 4.832 -0.621 -0.091) 4.873 2.019 ( -0.618 -1.249 -2.472) 2.837 2.019 ( 0.618 -1.249 2.472) 2.837 2.101 ( -4.653 -1.688 -0.522) 4.977 2.101 ( 4.653 -1.688 0.522) 4.977 2.149 ( -5.660 -2.700 -4.394) 7.657 2.149 ( 5.660 -2.700 4.394) 7.657 2.291 ( 1.508 -2.038 -5.414) 5.979 2.291 ( -1.508 -2.038 5.414) 5.979 2.406 ( 2.949 0.713 -1.677) 3.467 2.406 ( -2.949 0.713 1.677) 3.467 2.565 ( -1.558 -0.571 -2.909) 3.349 2.565 ( 1.558 -0.571 2.909) 3.349 2.650 ( -1.633 0.429 -4.378) 4.693 2.650 ( 1.633 0.429 4.378) 4.693 2.704 ( -3.103 -3.938 -2.582) 5.640 2.704 ( 3.103 -3.938 2.582) 5.640 2.801 ( 3.325 6.151 -7.151) 10.001 2.801 ( -3.325 6.151 7.151) 10.001 2.857 ( 2.362 1.843 -3.054) 4.278 2.857 ( -2.362 1.843 3.054) 4.278 2.992 ( 0.679 -5.151 -2.126) 5.614 2.992 ( -0.679 -5.151 2.126) 5.614 3.182 ( -7.123 0.620 -8.058) 10.773 3.182 ( 7.123 0.620 8.058) 10.773 3.384 ( -4.148 0.500 -2.531) 4.885 3.384 ( 4.148 0.500 2.531) 4.885 3.448 ( -3.850 -0.688 -3.513) 5.257 3.448 ( 3.850 -0.688 3.513) 5.257 3.721 ( -1.788 -2.181 -2.249) 3.607 3.721 ( 1.788 -2.181 2.249) 3.607 3.813 ( 0.340 -5.451 -2.406) 5.968 3.813 ( -0.340 -5.451 2.406) 5.968 4.277 ( -1.998 -1.233 -1.074) 2.582 4.277 ( 1.998 -1.233 1.074) 2.582 4.520 ( -1.351 -4.115 0.047) 4.331 4.520 ( 1.351 -4.115 -0.047) 4.331 4.758 ( -0.709 -4.713 -2.191) 5.245 4.758 ( 0.709 -4.713 2.191) 5.245 5.219 ( -5.186 3.534 0.239) 6.280 5.219 ( 5.186 3.534 -0.239) 6.280 5.274 ( -0.976 1.582 -2.106) 2.809 5.274 ( 0.976 1.582 2.106) 2.809 5.675 ( -0.948 -0.539 -3.621) 3.782 5.675 ( 0.948 -0.539 3.621) 3.782 5.975 ( -2.444 3.155 -0.389) 4.009 5.975 ( 2.444 3.155 0.389) 4.009 6.697 ( -1.523 -1.998 -4.482) 5.138 6.697 ( 1.523 -1.998 4.482) 5.138 6.821 ( -4.422 -1.281 -5.327) 7.041 6.821 ( 4.422 -1.281 5.327) 7.041 7.431 ( -2.880 1.440 -7.287) 7.967 7.431 ( 2.880 1.440 7.287) 7.967 8.127 ( 2.141 4.116 -5.212) 6.977 8.127 ( -2.141 4.116 5.212) 6.977 11.962 ( -0.017 1.395 -0.530) 1.492 11.962 ( 0.017 1.395 0.530) 1.492 12.586 ( -1.507 -4.527 -0.446) 4.792 12.586 ( 1.507 -4.527 0.446) 4.792 13.487 ( -3.723 -5.121 -4.620) 7.838 13.487 ( 3.723 -5.121 4.620) 7.838 14.236 ( 0.524 -1.063 -3.036) 3.259 14.236 ( -0.524 -1.063 3.036) 3.259 15.656 ( -0.688 3.136 -0.755) 3.298 15.656 ( 0.688 3.136 0.755) 3.298 15.883 ( 0.780 4.250 -1.154) 4.472 15.883 ( -0.780 4.250 1.154) 4.472 16.534 ( -0.445 0.313 -2.098) 2.167 16.534 ( 0.445 0.313 2.098) 2.167 17.070 ( -2.779 -0.747 -1.997) 3.502 17.070 ( 2.779 -0.747 1.997) 3.502 ======================= Grid point 115 (53/56) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 0.801 5.516 -6.317) 8.425 1.119 ( -0.801 5.516 6.317) 8.425 1.264 ( -3.095 7.271 -7.547) 10.928 1.264 ( 3.095 7.271 7.547) 10.928 1.351 ( -1.028 -1.615 -3.074) 3.621 1.351 ( 1.028 -1.615 3.074) 3.621 1.558 ( -3.740 3.352 -2.879) 5.789 1.558 ( 3.740 3.352 2.879) 5.789 1.631 ( -1.262 -4.406 -2.476) 5.209 1.631 ( 1.262 -4.406 2.476) 5.209 1.721 ( 0.659 -1.371 -2.178) 2.657 1.721 ( -0.659 -1.371 2.178) 2.657 1.847 ( 0.952 2.116 -5.649) 6.107 1.847 ( -0.952 2.116 5.649) 6.107 1.941 ( -1.450 -4.000 -1.968) 4.688 1.941 ( 1.450 -4.000 1.968) 4.688 2.136 ( 2.205 2.446 -3.507) 4.811 2.136 ( -2.205 2.446 3.507) 4.811 2.214 ( -1.456 2.019 -0.565) 2.552 2.214 ( 1.456 2.019 0.565) 2.552 2.385 ( 3.280 -0.086 -2.693) 4.245 2.385 ( -3.280 -0.086 2.693) 4.245 2.429 ( -3.137 -2.408 -0.069) 3.955 2.429 ( 3.137 -2.408 0.069) 3.955 2.456 ( -2.854 -3.461 -3.009) 5.402 2.456 ( 2.854 -3.461 3.009) 5.402 2.605 ( -5.805 5.951 -5.623) 10.036 2.605 ( 5.805 5.951 5.623) 10.036 2.670 ( -3.433 5.056 -3.392) 6.990 2.670 ( 3.433 5.056 3.392) 6.990 2.784 ( -1.295 1.809 -1.133) 2.497 2.784 ( 1.295 1.809 1.133) 2.497 2.876 ( -4.790 -1.178 -2.084) 5.355 2.876 ( 4.790 -1.178 2.084) 5.355 2.980 ( 1.917 -8.056 -3.732) 9.083 2.980 ( -1.917 -8.056 3.732) 9.083 3.355 ( -2.161 2.246 -3.670) 4.815 3.355 ( 2.161 2.246 3.670) 4.815 3.419 ( -3.197 -2.238 -4.642) 6.065 3.419 ( 3.197 -2.238 4.642) 6.065 3.638 ( 1.019 0.445 -2.766) 2.981 3.638 ( -1.019 0.445 2.766) 2.981 3.666 ( -2.274 -2.893 -4.201) 5.585 3.666 ( 2.274 -2.893 4.201) 5.585 3.834 ( -0.063 0.874 -0.537) 1.028 3.834 ( 0.063 0.874 0.537) 1.028 4.280 ( 0.707 -0.699 -2.999) 3.160 4.280 ( -0.707 -0.699 2.999) 3.160 4.342 ( 0.478 -3.180 -3.229) 4.558 4.342 ( -0.478 -3.180 3.229) 4.558 4.814 ( -0.973 -1.510 -0.286) 1.819 4.814 ( 0.973 -1.510 0.286) 1.819 5.321 ( -1.030 2.535 -2.530) 3.727 5.321 ( 1.030 2.535 2.530) 3.727 5.510 ( -1.484 -1.504 -2.796) 3.504 5.510 ( 1.484 -1.504 2.796) 3.504 5.918 ( -0.890 -0.957 -1.895) 2.302 5.918 ( 0.890 -0.957 1.895) 2.302 6.238 ( -0.343 4.096 -1.369) 4.332 6.238 ( 0.343 4.096 1.369) 4.332 6.433 ( -1.306 1.985 -3.541) 4.264 6.433 ( 1.306 1.985 3.541) 4.264 6.545 ( -1.167 -3.829 -5.625) 6.904 6.545 ( 1.167 -3.829 5.625) 6.904 7.357 ( 0.234 0.497 -2.078) 2.149 7.357 ( -0.234 0.497 2.078) 2.149 8.117 ( -0.489 1.131 -3.254) 3.480 8.117 ( 0.489 1.131 3.254) 3.480 11.973 ( -0.113 -0.072 0.003) 0.134 11.973 ( 0.113 -0.072 -0.003) 0.134 12.319 ( -0.774 -1.367 -0.436) 1.631 12.319 ( 0.774 -1.367 0.436) 1.631 13.408 ( -0.670 -1.696 -2.464) 3.065 13.408 ( 0.670 -1.696 2.464) 3.065 14.125 ( -0.092 -0.027 -0.606) 0.614 14.125 ( 0.092 -0.027 0.606) 0.614 15.730 ( 0.281 1.928 -1.178) 2.277 15.730 ( -0.281 1.928 1.178) 2.277 16.050 ( -0.278 0.854 -2.634) 2.782 16.050 ( 0.278 0.854 2.634) 2.782 16.696 ( -0.742 -0.443 -1.279) 1.543 16.696 ( 0.742 -0.443 1.279) 1.543 16.959 ( -2.121 0.028 0.284) 2.140 16.959 ( 2.121 0.028 -0.284) 2.140 ======================= Grid point 117 (54/56) ======================= q-point: ( 0.17 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( 0.924 8.070 -3.506) 8.847 1.133 ( -0.164 6.913 -1.716) 7.124 1.256 ( 2.571 2.615 -5.364) 6.497 1.336 ( 0.399 -2.332 -2.677) 3.572 1.390 ( 5.962 6.999 7.441) 11.828 1.441 ( 5.408 1.233 2.485) 6.078 1.479 ( -1.942 2.456 -1.046) 3.301 1.551 ( -3.294 -4.880 -3.827) 7.022 1.617 ( -1.420 1.412 4.722) 5.130 1.642 ( 2.124 -1.550 -0.648) 2.708 1.715 ( -1.891 -3.547 1.817) 4.412 1.746 ( 1.633 -2.950 1.712) 3.782 1.836 ( 0.237 4.395 8.020) 9.148 1.882 ( 2.676 1.837 4.924) 5.898 1.935 ( -0.110 -1.469 1.844) 2.360 1.984 ( 0.896 -4.493 1.705) 4.888 2.038 ( -5.631 7.587 -4.250) 10.360 2.150 ( -0.902 -1.407 -5.269) 5.527 2.174 ( -1.615 0.240 -1.693) 2.352 2.243 ( -0.758 -4.304 -2.361) 4.968 2.301 ( -1.050 3.889 -0.960) 4.141 2.356 ( -1.928 -0.514 -0.705) 2.116 2.400 ( 0.143 1.411 -0.228) 1.436 2.471 ( 0.146 2.572 -3.487) 4.336 2.499 ( 1.807 -3.099 3.647) 5.116 2.518 ( -0.791 -1.795 -8.038) 8.274 2.543 ( 2.944 0.078 -3.621) 4.667 2.609 ( 2.504 -4.431 0.079) 5.090 2.721 ( -1.412 3.733 -3.082) 5.043 2.741 ( 2.353 5.457 0.981) 6.023 2.753 ( 3.171 0.895 -1.780) 3.745 2.814 ( 0.429 0.920 1.698) 1.978 2.881 ( 5.309 8.465 8.906) 13.385 2.915 ( -2.798 -4.930 5.188) 7.684 2.952 ( -0.840 -5.195 -3.313) 6.219 3.009 ( 1.879 -3.238 3.380) 5.044 3.246 ( -7.678 0.292 -3.665) 8.513 3.294 ( -6.103 -4.595 -2.105) 7.924 3.380 ( -0.394 3.879 1.789) 4.290 3.462 ( 0.904 -4.087 3.712) 5.595 3.585 ( -4.509 1.785 -2.384) 5.404 3.596 ( -2.359 4.508 3.239) 6.031 3.633 ( -2.025 -2.486 -0.983) 3.354 3.720 ( 1.116 -6.518 3.219) 7.354 3.804 ( -2.225 -0.242 -2.221) 3.153 3.805 ( -1.571 0.148 -3.360) 3.712 4.255 ( -1.089 0.623 0.497) 1.350 4.300 ( -0.755 -4.015 1.026) 4.212 4.352 ( 3.285 0.246 -1.624) 3.673 4.390 ( 2.799 -3.589 -1.503) 4.793 4.772 ( -2.720 0.200 0.147) 2.732 4.808 ( -2.096 -3.117 -0.071) 3.757 5.252 ( -3.746 4.063 -1.667) 5.772 5.313 ( -1.402 -0.772 1.329) 2.081 5.426 ( -4.290 2.566 1.505) 5.220 5.503 ( -2.695 -3.900 4.096) 6.265 5.786 ( -8.377 2.330 -2.388) 9.017 5.828 ( -8.075 -1.906 -3.514) 9.010 6.226 ( -4.148 3.389 -4.868) 7.238 6.292 ( -2.891 -3.338 -6.206) 7.616 6.334 ( 4.108 6.401 5.662) 9.482 6.457 ( 4.198 -5.381 5.034) 8.481 6.634 ( 8.241 5.535 4.580) 10.933 6.749 ( 8.064 -5.352 2.609) 10.024 7.334 ( 0.931 4.857 -2.061) 5.358 7.418 ( 2.996 -3.104 -4.212) 6.029 8.116 ( 1.028 2.977 -1.261) 3.392 8.151 ( 1.691 -0.590 2.748) 3.281 11.967 ( -0.043 0.383 0.087) 0.395 11.969 ( -0.084 0.176 0.192) 0.273 12.372 ( 4.597 -0.393 -0.270) 4.622 12.403 ( 5.521 -3.557 0.844) 6.622 13.369 ( -1.363 1.265 -0.949) 2.088 13.425 ( 0.181 -4.418 0.265) 4.430 14.148 ( 2.111 0.326 -0.524) 2.199 14.156 ( 2.218 -0.566 0.226) 2.300 15.713 ( -0.907 2.372 -0.213) 2.548 15.726 ( -0.502 1.202 -1.625) 2.083 16.025 ( -1.840 2.037 0.465) 2.784 16.045 ( -1.693 0.066 3.770) 4.133 16.626 ( -4.064 0.724 -0.902) 4.226 16.645 ( -4.271 -1.092 -0.236) 4.414 16.967 ( 2.218 2.755 -0.258) 3.547 17.026 ( 3.017 -2.971 -1.336) 4.440 ======================= Grid point 118 (55/56) ======================= q-point: ( 0.33 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( -0.226 8.929 -5.663) 10.575 1.163 ( 0.967 4.205 0.042) 4.315 1.303 ( 2.164 1.092 -4.678) 5.269 1.327 ( -1.730 -3.024 -2.163) 4.101 1.409 ( 0.962 2.853 -4.155) 5.131 1.480 ( -0.319 -1.264 2.893) 3.174 1.541 ( 0.451 8.464 3.710) 9.252 1.568 ( -0.374 4.155 8.000) 9.023 1.638 ( 2.776 1.761 5.960) 6.806 1.674 ( 2.681 -3.137 -1.107) 4.272 1.718 ( 3.798 -0.010 1.612) 4.126 1.783 ( 1.388 -0.175 4.461) 4.676 1.864 ( 3.354 1.612 1.113) 3.884 1.898 ( -3.144 1.687 -2.043) 4.112 1.964 ( 2.246 1.137 1.177) 2.779 1.970 ( 1.379 -4.098 -0.446) 4.347 2.010 ( 2.976 0.081 2.542) 3.915 2.073 ( -5.046 -5.006 -2.262) 7.459 2.134 ( -1.139 1.111 -3.049) 3.440 2.208 ( -1.218 -4.723 -5.686) 7.492 2.262 ( -3.245 1.454 -0.486) 3.589 2.311 ( -4.140 -2.322 -2.447) 5.340 2.400 ( 1.010 5.342 0.807) 5.496 2.506 ( 1.407 -0.730 3.231) 3.599 2.516 ( 0.751 -0.528 -0.594) 1.093 2.548 ( 3.162 -0.230 -2.285) 3.908 2.577 ( 1.321 -1.366 -1.245) 2.272 2.626 ( -1.538 -1.234 -2.208) 2.960 2.728 ( 1.101 0.882 -2.142) 2.565 2.777 ( -2.552 2.765 1.295) 3.979 2.793 ( 1.241 -1.653 -1.505) 2.557 2.837 ( 4.715 6.335 -3.994) 8.849 2.847 ( -3.542 -5.206 -0.417) 6.311 2.915 ( -2.026 -0.293 -0.530) 2.114 2.995 ( -0.452 0.448 1.953) 2.054 3.022 ( -5.989 -2.681 1.705) 6.779 3.079 ( 3.557 6.232 5.839) 9.251 3.217 ( -0.575 -5.469 0.215) 5.504 3.387 ( 0.657 4.622 1.057) 4.787 3.458 ( -4.992 3.825 2.270) 6.686 3.508 ( 1.412 -5.897 3.753) 7.131 3.538 ( -3.735 -2.384 0.724) 4.490 3.554 ( -3.768 3.534 -2.684) 5.821 3.701 ( -3.547 -8.832 1.750) 9.677 3.759 ( -0.575 1.138 -2.776) 3.055 3.780 ( -0.667 -1.131 -3.581) 3.814 4.243 ( 0.229 1.111 0.288) 1.170 4.285 ( -0.587 -2.890 0.515) 2.993 4.421 ( 2.423 -0.737 -1.657) 3.027 4.441 ( 1.822 -2.679 -1.015) 3.395 4.709 ( -2.584 -0.528 1.037) 2.834 4.735 ( -3.629 -2.829 -0.077) 4.602 5.205 ( 0.292 3.626 -0.952) 3.760 5.276 ( -1.499 -3.146 -0.809) 3.578 5.365 ( -2.777 4.115 3.465) 6.054 5.423 ( -6.241 -1.276 3.312) 7.179 5.646 ( -2.002 0.924 -0.628) 2.293 5.678 ( -3.397 -1.868 -3.011) 4.908 6.087 ( -6.020 4.064 -4.337) 8.459 6.145 ( -7.218 -1.418 -2.860) 7.893 6.529 ( 8.661 1.264 3.152) 9.303 6.587 ( 5.425 -4.162 5.478) 8.761 6.778 ( 4.078 4.309 1.885) 6.225 6.851 ( 1.232 -2.891 0.007) 3.142 7.387 ( 3.586 4.080 -0.660) 5.472 7.460 ( 1.270 -2.597 -4.302) 5.183 8.149 ( 1.917 3.040 -1.106) 3.760 8.184 ( 0.670 -0.432 2.270) 2.406 11.976 ( 0.703 0.672 0.054) 0.974 11.977 ( 0.620 0.623 0.214) 0.904 12.465 ( 3.389 -0.705 -0.134) 3.464 12.498 ( 2.444 -4.096 0.675) 4.817 13.372 ( 1.666 1.141 0.059) 2.020 13.428 ( 0.079 -4.490 -0.608) 4.532 14.197 ( 2.106 0.102 -0.714) 2.226 14.204 ( 1.772 -0.633 0.424) 1.929 15.701 ( -0.010 2.144 -0.318) 2.167 15.713 ( -0.268 1.043 -1.619) 1.944 15.973 ( -2.722 2.107 0.832) 3.541 15.988 ( -3.526 0.584 3.054) 4.701 16.557 ( -1.923 0.669 -0.082) 2.038 16.568 ( -2.343 -0.331 -0.996) 2.568 17.019 ( 2.214 1.776 0.100) 2.840 17.064 ( 0.697 -2.560 -1.296) 2.953 ======================= Grid point 119 (56/56) ======================= q-point: ( 0.50 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 0.958 3.715 -1.358) 4.070 1.117 ( -0.958 3.715 1.358) 4.070 1.324 ( 0.130 2.339 -6.401) 6.816 1.324 ( -0.130 2.339 6.401) 6.816 1.449 ( 1.989 -1.396 -5.303) 5.833 1.449 ( -1.989 -1.396 5.303) 5.833 1.543 ( 0.481 8.509 -3.063) 9.057 1.543 ( -0.481 8.509 3.063) 9.057 1.676 ( -0.561 2.909 -3.143) 4.320 1.676 ( 0.561 2.909 3.143) 4.320 1.817 ( -2.145 2.042 -3.449) 4.546 1.817 ( 2.145 2.042 3.449) 4.546 1.894 ( -1.849 -7.052 -1.723) 7.492 1.894 ( 1.849 -7.052 1.723) 7.492 1.981 ( -0.338 -0.893 -1.547) 1.818 1.981 ( 0.338 -0.893 1.547) 1.818 2.090 ( -3.265 1.080 -3.632) 5.002 2.090 ( 3.265 1.080 3.632) 5.002 2.118 ( -6.346 -0.588 -4.409) 7.750 2.118 ( 6.346 -0.588 4.409) 7.750 2.222 ( 2.045 -3.501 -1.778) 4.427 2.222 ( -2.045 -3.501 1.778) 4.427 2.455 ( -1.645 2.454 -1.648) 3.383 2.455 ( 1.645 2.454 1.648) 3.383 2.567 ( -1.096 1.094 -2.701) 3.114 2.567 ( 1.096 1.094 2.701) 3.114 2.617 ( -2.231 -2.761 -2.688) 4.453 2.617 ( 2.231 -2.761 2.688) 4.453 2.680 ( -1.359 1.088 -1.237) 2.135 2.680 ( 1.359 1.088 1.237) 2.135 2.832 ( 1.579 -0.604 -2.454) 2.980 2.832 ( -1.579 -0.604 2.454) 2.980 2.869 ( 2.130 -4.185 -2.585) 5.360 2.869 ( -2.130 -4.185 2.585) 5.360 2.991 ( 3.178 5.722 -4.241) 7.799 2.991 ( -3.178 5.722 4.241) 7.799 3.185 ( -2.845 -0.531 -3.905) 4.861 3.185 ( 2.845 -0.531 3.905) 4.861 3.404 ( -3.020 1.221 -4.283) 5.381 3.404 ( 3.020 1.221 4.283) 5.381 3.474 ( -2.702 3.613 -3.364) 5.628 3.474 ( 2.702 3.613 3.364) 5.628 3.603 ( -3.689 -8.226 -2.289) 9.301 3.603 ( 3.689 -8.226 2.289) 9.301 3.762 ( -0.602 -0.311 -1.164) 1.347 3.762 ( 0.602 -0.311 1.164) 1.347 4.265 ( -1.242 -0.005 -0.479) 1.331 4.265 ( 1.242 -0.005 0.479) 1.331 4.450 ( -0.340 -2.264 -0.429) 2.329 4.450 ( 0.340 -2.264 0.429) 2.329 4.687 ( -0.420 -1.970 -0.967) 2.234 4.687 ( 0.420 -1.970 0.967) 2.234 5.273 ( -5.372 1.873 -0.130) 5.691 5.273 ( 5.372 1.873 0.130) 5.691 5.292 ( -3.268 0.045 -0.421) 3.295 5.292 ( 3.268 0.045 0.421) 3.295 5.658 ( -0.520 -0.697 -1.590) 1.813 5.658 ( 0.520 -0.697 1.590) 1.813 6.025 ( -0.789 1.435 -0.350) 1.674 6.025 ( 0.789 1.435 0.350) 1.674 6.650 ( 0.335 -1.448 -1.369) 2.021 6.650 ( -0.335 -1.448 1.369) 2.021 6.833 ( -1.289 0.874 -2.244) 2.731 6.833 ( 1.289 0.874 2.244) 2.731 7.451 ( -1.315 0.538 -2.888) 3.219 7.451 ( 1.315 0.538 2.888) 3.219 8.182 ( 0.785 1.333 -2.097) 2.606 8.182 ( -0.785 1.333 2.097) 2.606 11.986 ( 0.013 0.758 -0.164) 0.776 11.986 ( -0.013 0.758 0.164) 0.776 12.511 ( -0.542 -2.308 -0.001) 2.371 12.511 ( 0.542 -2.308 0.001) 2.371 13.414 ( -1.281 -1.898 -1.111) 2.545 13.414 ( 1.281 -1.898 1.111) 2.545 14.222 ( 0.178 -0.321 -1.125) 1.184 14.222 ( -0.178 -0.321 1.125) 1.184 15.707 ( -0.284 1.526 -0.605) 1.666 15.707 ( 0.284 1.526 0.605) 1.666 15.941 ( 0.364 1.415 -1.009) 1.776 15.941 ( -0.364 1.415 1.009) 1.776 16.541 ( -0.191 0.231 -0.702) 0.763 16.541 ( 0.191 0.231 0.702) 0.763 17.056 ( -1.071 -0.456 -0.798) 1.411 17.056 ( 1.071 -0.456 0.798) 1.411 =================== 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 96.710 146.326 128.509 0.000 13.765 0.000 3/14112 20.0 16.196 22.950 20.576 0.000 2.401 0.000 3/14112 30.0 6.918 9.451 8.649 0.000 0.925 0.000 3/14112 40.0 4.161 5.579 5.189 0.000 0.524 0.000 3/14112 50.0 2.940 3.896 3.664 0.000 0.360 0.000 3/14112 60.0 2.271 2.984 2.828 0.000 0.274 0.000 3/14112 70.0 1.853 2.420 2.306 0.000 0.223 0.000 3/14112 80.0 1.570 2.039 1.950 0.000 0.189 0.000 3/14112 90.0 1.365 1.766 1.693 0.000 0.164 0.000 3/14112 100.0 1.210 1.560 1.498 0.000 0.146 0.000 3/14112 110.0 1.088 1.399 1.346 0.000 0.132 0.000 3/14112 120.0 0.991 1.270 1.223 0.000 0.120 0.000 3/14112 130.0 0.910 1.164 1.123 0.000 0.111 0.000 3/14112 140.0 0.842 1.076 1.038 0.000 0.103 0.000 3/14112 150.0 0.785 1.001 0.966 0.000 0.097 0.000 3/14112 160.0 0.735 0.936 0.904 0.000 0.091 0.000 3/14112 170.0 0.692 0.880 0.850 0.000 0.086 0.000 3/14112 180.0 0.654 0.830 0.803 0.000 0.081 0.000 3/14112 190.0 0.620 0.786 0.761 0.000 0.077 0.000 3/14112 200.0 0.590 0.747 0.723 0.000 0.074 0.000 3/14112 210.0 0.562 0.712 0.689 0.000 0.070 0.000 3/14112 220.0 0.537 0.680 0.658 0.000 0.067 0.000 3/14112 230.0 0.515 0.651 0.630 0.000 0.065 0.000 3/14112 240.0 0.494 0.624 0.605 0.000 0.062 0.000 3/14112 250.0 0.475 0.600 0.581 0.000 0.060 0.000 3/14112 260.0 0.458 0.577 0.559 0.000 0.058 0.000 3/14112 270.0 0.441 0.556 0.539 0.000 0.056 0.000 3/14112 280.0 0.426 0.537 0.521 0.000 0.054 0.000 3/14112 290.0 0.412 0.519 0.503 0.000 0.052 0.000 3/14112 300.0 0.399 0.502 0.487 0.000 0.051 0.000 3/14112 310.0 0.386 0.486 0.472 0.000 0.049 0.000 3/14112 320.0 0.375 0.471 0.457 0.000 0.048 0.000 3/14112 330.0 0.364 0.457 0.444 0.000 0.046 0.000 3/14112 340.0 0.354 0.444 0.431 0.000 0.045 0.000 3/14112 350.0 0.344 0.432 0.419 0.000 0.044 0.000 3/14112 360.0 0.335 0.420 0.408 0.000 0.043 0.000 3/14112 370.0 0.326 0.409 0.397 0.000 0.041 0.000 3/14112 380.0 0.318 0.398 0.387 0.000 0.040 0.000 3/14112 390.0 0.310 0.388 0.377 0.000 0.039 0.000 3/14112 400.0 0.302 0.379 0.368 0.000 0.039 0.000 3/14112 410.0 0.295 0.370 0.359 0.000 0.038 0.000 3/14112 420.0 0.288 0.361 0.351 0.000 0.037 0.000 3/14112 430.0 0.282 0.353 0.343 0.000 0.036 0.000 3/14112 440.0 0.276 0.345 0.336 0.000 0.035 0.000 3/14112 450.0 0.270 0.338 0.328 0.000 0.034 0.000 3/14112 460.0 0.264 0.330 0.321 0.000 0.034 0.000 3/14112 470.0 0.259 0.323 0.315 0.000 0.033 0.000 3/14112 480.0 0.253 0.317 0.308 0.000 0.032 0.000 3/14112 490.0 0.248 0.310 0.302 0.000 0.032 0.000 3/14112 500.0 0.244 0.304 0.296 0.000 0.031 0.000 3/14112 510.0 0.239 0.298 0.290 0.000 0.031 0.000 3/14112 520.0 0.234 0.293 0.285 0.000 0.030 0.000 3/14112 530.0 0.230 0.287 0.280 0.000 0.029 0.000 3/14112 540.0 0.226 0.282 0.275 0.000 0.029 0.000 3/14112 550.0 0.222 0.277 0.270 0.000 0.028 0.000 3/14112 560.0 0.218 0.272 0.265 0.000 0.028 0.000 3/14112 570.0 0.214 0.268 0.260 0.000 0.027 0.000 3/14112 580.0 0.211 0.263 0.256 0.000 0.027 0.000 3/14112 590.0 0.207 0.259 0.252 0.000 0.027 0.000 3/14112 600.0 0.204 0.254 0.248 0.000 0.026 0.000 3/14112 610.0 0.201 0.250 0.244 0.000 0.026 0.000 3/14112 620.0 0.197 0.246 0.240 0.000 0.025 0.000 3/14112 630.0 0.194 0.242 0.236 0.000 0.025 0.000 3/14112 640.0 0.191 0.239 0.232 0.000 0.024 0.000 3/14112 650.0 0.188 0.235 0.229 0.000 0.024 0.000 3/14112 660.0 0.186 0.231 0.225 0.000 0.024 0.000 3/14112 670.0 0.183 0.228 0.222 0.000 0.023 0.000 3/14112 680.0 0.180 0.225 0.219 0.000 0.023 0.000 3/14112 690.0 0.178 0.222 0.216 0.000 0.023 0.000 3/14112 700.0 0.175 0.218 0.213 0.000 0.022 0.000 3/14112 710.0 0.173 0.215 0.210 0.000 0.022 0.000 3/14112 720.0 0.170 0.212 0.207 0.000 0.022 0.000 3/14112 730.0 0.168 0.210 0.204 0.000 0.022 0.000 3/14112 740.0 0.166 0.207 0.201 0.000 0.021 0.000 3/14112 750.0 0.164 0.204 0.199 0.000 0.021 0.000 3/14112 760.0 0.162 0.201 0.196 0.000 0.021 0.000 3/14112 770.0 0.160 0.199 0.194 0.000 0.020 0.000 3/14112 780.0 0.158 0.196 0.191 0.000 0.020 0.000 3/14112 790.0 0.156 0.194 0.189 0.000 0.020 0.000 3/14112 800.0 0.154 0.191 0.186 0.000 0.020 0.000 3/14112 810.0 0.152 0.189 0.184 0.000 0.019 0.000 3/14112 820.0 0.150 0.187 0.182 0.000 0.019 0.000 3/14112 830.0 0.148 0.185 0.180 0.000 0.019 0.000 3/14112 840.0 0.146 0.182 0.178 0.000 0.019 0.000 3/14112 850.0 0.145 0.180 0.176 0.000 0.019 0.000 3/14112 860.0 0.143 0.178 0.174 0.000 0.018 0.000 3/14112 870.0 0.141 0.176 0.172 0.000 0.018 0.000 3/14112 880.0 0.140 0.174 0.170 0.000 0.018 0.000 3/14112 890.0 0.138 0.172 0.168 0.000 0.018 0.000 3/14112 900.0 0.137 0.170 0.166 0.000 0.018 0.000 3/14112 910.0 0.135 0.168 0.164 0.000 0.017 0.000 3/14112 920.0 0.134 0.167 0.162 0.000 0.017 0.000 3/14112 930.0 0.132 0.165 0.161 0.000 0.017 0.000 3/14112 940.0 0.131 0.163 0.159 0.000 0.017 0.000 3/14112 950.0 0.130 0.161 0.157 0.000 0.017 0.000 3/14112 960.0 0.128 0.160 0.156 0.000 0.016 0.000 3/14112 970.0 0.127 0.158 0.154 0.000 0.016 0.000 3/14112 980.0 0.126 0.156 0.153 0.000 0.016 0.000 3/14112 990.0 0.124 0.155 0.151 0.000 0.016 0.000 3/14112 1000.0 0.123 0.153 0.149 0.000 0.016 0.000 3/14112 Thermal conductivity related properties were written into "kappa-m674.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:08:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|