----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:14:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.984121320002475 -6.775113835000002 0.000000000000000 b 7.984121320002475 6.775113835000002 0.000000000000000 c -1.042672391534945 0.000000000000000 9.516837119224345 Atomic positions (fractional): *1 K 0.75503937851535 0.79144509416683 0.29001743662740 39.098 2 K 0.20855490583317 0.24496062148465 0.20998256337260 39.098 3 K 0.24496062148465 0.20855490583317 0.70998256337260 39.098 4 K 0.79144509416683 0.75503937851535 0.79001743662740 39.098 *5 K 0.61439409635945 0.20750640637089 0.36428011834882 39.098 6 K 0.79249359362911 0.38560590364055 0.13571988165118 39.098 7 K 0.38560590364054 0.79249359362911 0.63571988165118 39.098 8 K 0.20750640637089 0.61439409635945 0.86428011834882 39.098 *9 K 0.39987367043947 0.60012632956053 0.25000000000000 39.098 10 K 0.60012632956053 0.39987367043947 0.75000000000000 39.098 *11 K 0.09542077182416 0.90457922817584 0.25000000000000 39.098 12 K 0.90457922817584 0.09542077182416 0.75000000000000 39.098 *13 Ge 0.92348254398616 0.43480567065273 0.54337954537453 72.640 14 Ge 0.56519432934727 0.07651745601384 0.95662045462547 72.640 15 Ge 0.07651745601384 0.56519432934727 0.45662045462547 72.640 16 Ge 0.43480567065273 0.92348254398616 0.04337954537453 72.640 *17 Te 0.95413325948281 0.43013733130083 0.81597320100029 127.600 18 Te 0.56986266869917 0.04586674051719 0.68402679899971 127.600 19 Te 0.04586674051719 0.56986266869917 0.18402679899971 127.600 20 Te 0.43013733130083 0.95413325948281 0.31597320100029 127.600 *21 Te 0.68735632407223 0.54047353404699 0.47066199093720 127.600 22 Te 0.45952646595301 0.31264367592777 0.02933800906280 127.600 23 Te 0.31264367592777 0.45952646595301 0.52933800906280 127.600 24 Te 0.54047353404699 0.68735632407223 0.97066199093720 127.600 *25 Te 0.96210132029954 0.20118291697932 0.42908620470275 127.600 26 Te 0.79881708302068 0.03789867970046 0.07091379529725 127.600 27 Te 0.03789867970046 0.79881708302068 0.57091379529725 127.600 28 Te 0.20118291697932 0.96210132029954 0.92908620470275 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 15.968242640004950 0.000000000000000 0.000000000000000 b 0.000000000000000 13.550227670000003 0.000000000000000 c -1.042672391534945 0.000000000000000 9.516837119224345 Atomic positions (fractional): *1 K 0.77324223634109 0.01820285782574 0.29001743662740 39.098 > 1 2 K 0.22675776365891 0.01820285782574 0.20998256337260 39.098 > 2 3 K 0.22675776365891 0.98179714217426 0.70998256337260 39.098 > 3 4 K 0.77324223634109 0.98179714217426 0.79001743662740 39.098 > 4 *5 K 0.41095025136517 0.79655615500572 0.36428011834882 39.098 > 5 6 K 0.58904974863483 0.79655615500572 0.13571988165118 39.098 > 6 7 K 0.58904974863483 0.20344384499428 0.63571988165118 39.098 > 7 8 K 0.41095025136517 0.20344384499428 0.86428011834882 39.098 > 8 *9 K 0.50000000000000 0.10012632956053 0.25000000000000 39.098 > 9 10 K 0.50000000000000 0.89987367043947 0.75000000000000 39.098 > 10 *11 K 0.50000000000000 0.40457922817584 0.25000000000000 39.098 > 11 12 K 0.50000000000000 0.59542077182416 0.75000000000000 39.098 > 12 13 K 0.27324223634109 0.51820285782574 0.29001743662740 39.098 > 1 14 K 0.72675776365891 0.51820285782574 0.20998256337260 39.098 > 2 15 K 0.72675776365891 0.48179714217426 0.70998256337260 39.098 > 3 16 K 0.27324223634109 0.48179714217426 0.79001743662740 39.098 > 4 17 K 0.91095025136517 0.29655615500572 0.36428011834882 39.098 > 5 18 K 0.08904974863483 0.29655615500572 0.13571988165118 39.098 > 6 19 K 0.08904974863483 0.70344384499428 0.63571988165118 39.098 > 7 20 K 0.91095025136517 0.70344384499428 0.86428011834882 39.098 > 8 21 K 0.00000000000000 0.60012632956053 0.25000000000000 39.098 > 9 22 K 0.00000000000000 0.39987367043947 0.75000000000000 39.098 > 10 23 K 0.00000000000000 0.90457922817584 0.25000000000000 39.098 > 11 24 K 0.00000000000000 0.09542077182416 0.75000000000000 39.098 > 12 *25 Ge 0.67914410731945 0.75566156333328 0.54337954537453 72.640 > 13 26 Ge 0.32085589268055 0.75566156333328 0.95662045462547 72.640 > 14 27 Ge 0.32085589268055 0.24433843666672 0.45662045462547 72.640 > 15 28 Ge 0.67914410731945 0.24433843666672 0.04337954537453 72.640 > 16 29 Ge 0.17914410731945 0.25566156333328 0.54337954537453 72.640 > 13 30 Ge 0.82085589268055 0.25566156333328 0.95662045462547 72.640 > 14 31 Ge 0.82085589268055 0.74433843666672 0.45662045462547 72.640 > 15 32 Ge 0.17914410731945 0.74433843666672 0.04337954537453 72.640 > 16 *33 Te 0.69213529539182 0.73800203590901 0.81597320100029 127.600 > 17 34 Te 0.30786470460818 0.73800203590901 0.68402679899971 127.600 > 18 35 Te 0.30786470460818 0.26199796409099 0.18402679899971 127.600 > 19 36 Te 0.69213529539182 0.26199796409099 0.31597320100029 127.600 > 20 *37 Te 0.61391492905961 0.92655860498738 0.47066199093720 127.600 > 21 38 Te 0.38608507094039 0.92655860498738 0.02933800906280 127.600 > 22 39 Te 0.38608507094039 0.07344139501262 0.52933800906280 127.600 > 23 40 Te 0.61391492905961 0.07344139501262 0.97066199093720 127.600 > 24 *41 Te 0.58164211863943 0.61954079833989 0.42908620470275 127.600 > 25 42 Te 0.41835788136057 0.61954079833989 0.07091379529725 127.600 > 26 43 Te 0.41835788136057 0.38045920166011 0.57091379529725 127.600 > 27 44 Te 0.58164211863943 0.38045920166011 0.92908620470275 127.600 > 28 45 Te 0.19213529539182 0.23800203590901 0.81597320100029 127.600 > 17 46 Te 0.80786470460818 0.23800203590901 0.68402679899971 127.600 > 18 47 Te 0.80786470460818 0.76199796409099 0.18402679899971 127.600 > 19 48 Te 0.19213529539182 0.76199796409099 0.31597320100029 127.600 > 20 49 Te 0.11391492905961 0.42655860498738 0.47066199093720 127.600 > 21 50 Te 0.88608507094039 0.42655860498738 0.02933800906280 127.600 > 22 51 Te 0.88608507094039 0.57344139501262 0.52933800906280 127.600 > 23 52 Te 0.11391492905961 0.57344139501262 0.97066199093720 127.600 > 24 53 Te 0.08164211863943 0.11954079833989 0.42908620470275 127.600 > 25 54 Te 0.91835788136057 0.11954079833989 0.07091379529725 127.600 > 26 55 Te 0.91835788136057 0.88045920166011 0.57091379529725 127.600 > 27 56 Te 0.08164211863943 0.88045920166011 0.92908620470275 127.600 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.968242640004950 0.000000000000000 0.000000000000000 b 0.000000000000000 13.550227670000003 0.000000000000000 c -2.085344783069890 0.000000000000000 19.033674238448690 Atomic positions (fractional): *1 K 0.77324223634109 0.01820285782574 0.14500871831370 39.098 > 1 2 K 0.77324223634109 0.01820285782574 0.64500871831370 39.098 > 1 3 K 0.22675776365891 0.01820285782574 0.10499128168630 39.098 > 2 4 K 0.22675776365891 0.01820285782574 0.60499128168630 39.098 > 2 5 K 0.22675776365891 0.98179714217426 0.35499128168630 39.098 > 3 6 K 0.22675776365891 0.98179714217426 0.85499128168630 39.098 > 3 7 K 0.77324223634109 0.98179714217426 0.39500871831370 39.098 > 4 8 K 0.77324223634109 0.98179714217426 0.89500871831370 39.098 > 4 *9 K 0.41095025136517 0.79655615500572 0.18214005917441 39.098 > 5 10 K 0.41095025136517 0.79655615500572 0.68214005917441 39.098 > 5 11 K 0.58904974863483 0.79655615500572 0.06785994082559 39.098 > 6 12 K 0.58904974863483 0.79655615500572 0.56785994082559 39.098 > 6 13 K 0.58904974863483 0.20344384499428 0.31785994082559 39.098 > 7 14 K 0.58904974863483 0.20344384499428 0.81785994082559 39.098 > 7 15 K 0.41095025136517 0.20344384499428 0.43214005917441 39.098 > 8 16 K 0.41095025136517 0.20344384499428 0.93214005917441 39.098 > 8 *17 K 0.50000000000000 0.10012632956053 0.12500000000000 39.098 > 9 18 K 0.50000000000000 0.10012632956053 0.62500000000000 39.098 > 9 19 K 0.50000000000000 0.89987367043947 0.37500000000000 39.098 > 10 20 K 0.50000000000000 0.89987367043947 0.87500000000000 39.098 > 10 *21 K 0.50000000000000 0.40457922817584 0.12500000000000 39.098 > 11 22 K 0.50000000000000 0.40457922817584 0.62500000000000 39.098 > 11 23 K 0.50000000000000 0.59542077182416 0.37500000000000 39.098 > 12 24 K 0.50000000000000 0.59542077182416 0.87500000000000 39.098 > 12 25 K 0.27324223634109 0.51820285782574 0.14500871831370 39.098 > 1 26 K 0.27324223634109 0.51820285782574 0.64500871831370 39.098 > 1 27 K 0.72675776365891 0.51820285782574 0.10499128168630 39.098 > 2 28 K 0.72675776365891 0.51820285782574 0.60499128168630 39.098 > 2 29 K 0.72675776365891 0.48179714217426 0.35499128168630 39.098 > 3 30 K 0.72675776365891 0.48179714217426 0.85499128168630 39.098 > 3 31 K 0.27324223634109 0.48179714217426 0.39500871831370 39.098 > 4 32 K 0.27324223634109 0.48179714217426 0.89500871831370 39.098 > 4 33 K 0.91095025136517 0.29655615500572 0.18214005917441 39.098 > 5 34 K 0.91095025136517 0.29655615500572 0.68214005917441 39.098 > 5 35 K 0.08904974863483 0.29655615500572 0.06785994082559 39.098 > 6 36 K 0.08904974863483 0.29655615500572 0.56785994082559 39.098 > 6 37 K 0.08904974863483 0.70344384499428 0.31785994082559 39.098 > 7 38 K 0.08904974863483 0.70344384499428 0.81785994082559 39.098 > 7 39 K 0.91095025136517 0.70344384499428 0.43214005917441 39.098 > 8 40 K 0.91095025136517 0.70344384499428 0.93214005917441 39.098 > 8 41 K 0.00000000000000 0.60012632956053 0.12500000000000 39.098 > 9 42 K 0.00000000000000 0.60012632956053 0.62500000000000 39.098 > 9 43 K 0.00000000000000 0.39987367043947 0.37500000000000 39.098 > 10 44 K 0.00000000000000 0.39987367043947 0.87500000000000 39.098 > 10 45 K 0.00000000000000 0.90457922817584 0.12500000000000 39.098 > 11 46 K 0.00000000000000 0.90457922817584 0.62500000000000 39.098 > 11 47 K 0.00000000000000 0.09542077182416 0.37500000000000 39.098 > 12 48 K 0.00000000000000 0.09542077182416 0.87500000000000 39.098 > 12 *49 Ge 0.67914410731945 0.75566156333328 0.27168977268726 72.640 > 13 50 Ge 0.67914410731945 0.75566156333328 0.77168977268726 72.640 > 13 51 Ge 0.32085589268055 0.75566156333328 0.47831022731274 72.640 > 14 52 Ge 0.32085589268055 0.75566156333328 0.97831022731274 72.640 > 14 53 Ge 0.32085589268055 0.24433843666672 0.22831022731274 72.640 > 15 54 Ge 0.32085589268055 0.24433843666672 0.72831022731274 72.640 > 15 55 Ge 0.67914410731945 0.24433843666672 0.02168977268726 72.640 > 16 56 Ge 0.67914410731945 0.24433843666672 0.52168977268726 72.640 > 16 57 Ge 0.17914410731945 0.25566156333328 0.27168977268726 72.640 > 13 58 Ge 0.17914410731945 0.25566156333328 0.77168977268726 72.640 > 13 59 Ge 0.82085589268055 0.25566156333328 0.47831022731274 72.640 > 14 60 Ge 0.82085589268055 0.25566156333328 0.97831022731274 72.640 > 14 61 Ge 0.82085589268055 0.74433843666672 0.22831022731274 72.640 > 15 62 Ge 0.82085589268055 0.74433843666672 0.72831022731274 72.640 > 15 63 Ge 0.17914410731945 0.74433843666672 0.02168977268726 72.640 > 16 64 Ge 0.17914410731945 0.74433843666672 0.52168977268726 72.640 > 16 *65 Te 0.69213529539182 0.73800203590901 0.40798660050015 127.600 > 17 66 Te 0.69213529539182 0.73800203590901 0.90798660050015 127.600 > 17 67 Te 0.30786470460818 0.73800203590901 0.34201339949985 127.600 > 18 68 Te 0.30786470460818 0.73800203590901 0.84201339949985 127.600 > 18 69 Te 0.30786470460818 0.26199796409099 0.09201339949985 127.600 > 19 70 Te 0.30786470460818 0.26199796409099 0.59201339949985 127.600 > 19 71 Te 0.69213529539182 0.26199796409099 0.15798660050015 127.600 > 20 72 Te 0.69213529539182 0.26199796409099 0.65798660050015 127.600 > 20 *73 Te 0.61391492905961 0.92655860498738 0.23533099546860 127.600 > 21 74 Te 0.61391492905961 0.92655860498738 0.73533099546860 127.600 > 21 75 Te 0.38608507094039 0.92655860498738 0.01466900453140 127.600 > 22 76 Te 0.38608507094039 0.92655860498738 0.51466900453140 127.600 > 22 77 Te 0.38608507094039 0.07344139501262 0.26466900453140 127.600 > 23 78 Te 0.38608507094039 0.07344139501262 0.76466900453140 127.600 > 23 79 Te 0.61391492905961 0.07344139501262 0.48533099546860 127.600 > 24 80 Te 0.61391492905961 0.07344139501262 0.98533099546860 127.600 > 24 *81 Te 0.58164211863943 0.61954079833989 0.21454310235138 127.600 > 25 82 Te 0.58164211863943 0.61954079833989 0.71454310235138 127.600 > 25 83 Te 0.41835788136057 0.61954079833989 0.03545689764862 127.600 > 26 84 Te 0.41835788136057 0.61954079833989 0.53545689764862 127.600 > 26 85 Te 0.41835788136057 0.38045920166011 0.28545689764862 127.600 > 27 86 Te 0.41835788136057 0.38045920166011 0.78545689764862 127.600 > 27 87 Te 0.58164211863943 0.38045920166011 0.46454310235138 127.600 > 28 88 Te 0.58164211863943 0.38045920166011 0.96454310235138 127.600 > 28 89 Te 0.19213529539182 0.23800203590901 0.40798660050015 127.600 > 17 90 Te 0.19213529539182 0.23800203590901 0.90798660050015 127.600 > 17 91 Te 0.80786470460818 0.23800203590901 0.34201339949985 127.600 > 18 92 Te 0.80786470460818 0.23800203590901 0.84201339949985 127.600 > 18 93 Te 0.80786470460818 0.76199796409099 0.09201339949985 127.600 > 19 94 Te 0.80786470460818 0.76199796409099 0.59201339949985 127.600 > 19 95 Te 0.19213529539182 0.76199796409099 0.15798660050015 127.600 > 20 96 Te 0.19213529539182 0.76199796409099 0.65798660050015 127.600 > 20 97 Te 0.11391492905961 0.42655860498738 0.23533099546860 127.600 > 21 98 Te 0.11391492905961 0.42655860498738 0.73533099546860 127.600 > 21 99 Te 0.88608507094039 0.42655860498738 0.01466900453140 127.600 > 22 100 Te 0.88608507094039 0.42655860498738 0.51466900453140 127.600 > 22 101 Te 0.88608507094039 0.57344139501262 0.26466900453140 127.600 > 23 102 Te 0.88608507094039 0.57344139501262 0.76466900453140 127.600 > 23 103 Te 0.11391492905961 0.57344139501262 0.48533099546860 127.600 > 24 104 Te 0.11391492905961 0.57344139501262 0.98533099546860 127.600 > 24 105 Te 0.08164211863943 0.11954079833989 0.21454310235138 127.600 > 25 106 Te 0.08164211863943 0.11954079833989 0.71454310235138 127.600 > 25 107 Te 0.91835788136057 0.11954079833989 0.03545689764862 127.600 > 26 108 Te 0.91835788136057 0.11954079833989 0.53545689764862 127.600 > 26 109 Te 0.91835788136057 0.88045920166011 0.28545689764862 127.600 > 27 110 Te 0.91835788136057 0.88045920166011 0.78545689764862 127.600 > 27 111 Te 0.08164211863943 0.88045920166011 0.46454310235138 127.600 > 28 112 Te 0.08164211863943 0.88045920166011 0.96454310235138 127.600 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1178547 0.0000000 0.4834602 0.0000000 5.6419088 0.0000000 0.4834590 0.0000000 6.6814885 -------------------------- Born effective charges -------------------------- 1 K 0.8987806 -0.0698163 0.0223281 0.0567227 1.3920217 -0.3833083 -0.0751286 -0.2959541 1.0910367 2 K 0.8987806 0.0698163 0.0223281 -0.0567227 1.3920217 0.3833083 -0.0751286 0.2959541 1.0910367 3 K 0.8987806 -0.0698163 0.0223281 0.0567227 1.3920217 -0.3833083 -0.0751286 -0.2959541 1.0910367 4 K 0.8987806 0.0698163 0.0223281 -0.0567227 1.3920217 0.3833083 -0.0751286 0.2959541 1.0910367 5 K 1.3304896 -0.0969413 0.0643442 -0.0380683 0.9781857 0.1392372 0.0598953 -0.0162428 1.4105073 6 K 1.3304896 0.0969413 0.0643442 0.0380683 0.9781857 -0.1392372 0.0598953 0.0162428 1.4105073 7 K 1.3304896 -0.0969413 0.0643442 -0.0380683 0.9781857 0.1392372 0.0598953 -0.0162428 1.4105073 8 K 1.3304896 0.0969413 0.0643442 0.0380683 0.9781857 -0.1392372 0.0598953 0.0162428 1.4105073 9 K 1.4920265 0.0000000 0.0334384 0.0000000 1.2473068 0.0000000 -0.0884891 0.0000000 1.0495495 10 K 1.4920265 0.0000000 0.0334384 0.0000000 1.2473068 0.0000000 -0.0884891 0.0000000 1.0495495 11 K 1.3465297 0.0000000 -0.0500664 0.0000000 1.3625189 0.0000000 -0.1044023 0.0000000 1.0200232 12 K 1.3465297 0.0000000 -0.0500664 0.0000000 1.3625189 0.0000000 -0.1044023 0.0000000 1.0200232 13 Ge 1.6464729 0.0591683 0.2939231 -0.0098416 2.0359505 0.0498906 -0.1572786 0.0089477 2.1206306 14 Ge 1.6464729 -0.0591683 0.2939231 0.0098416 2.0359505 -0.0498906 -0.1572786 -0.0089477 2.1206306 15 Ge 1.6464729 0.0591683 0.2939231 -0.0098416 2.0359505 0.0498906 -0.1572786 0.0089477 2.1206306 16 Ge 1.6464729 -0.0591683 0.2939231 0.0098416 2.0359505 -0.0498906 -0.1572786 -0.0089477 2.1206306 17 Te -1.5568868 -0.0310844 0.3485769 0.1059043 -1.3783701 0.0351617 0.6108050 0.1054074 -2.3250840 18 Te -1.5568868 0.0310844 0.3485769 -0.1059043 -1.3783701 -0.0351617 0.6108050 -0.1054074 -2.3250840 19 Te -1.5568868 -0.0310844 0.3485769 0.1059043 -1.3783701 0.0351617 0.6108050 0.1054074 -2.3250840 20 Te -1.5568868 0.0310844 0.3485769 -0.1059043 -1.3783701 -0.0351617 0.6108050 -0.1054074 -2.3250840 21 Te -1.7047527 0.8473963 -0.3758890 0.6012790 -2.4442206 0.3552861 -0.1405638 0.3837568 -1.6396989 22 Te -1.7047527 -0.8473963 -0.3758890 -0.6012790 -2.4442206 -0.3552861 -0.1405638 -0.3837568 -1.6396989 23 Te -1.7047527 0.8473963 -0.3758890 0.6012790 -2.4442206 0.3552861 -0.1405638 0.3837568 -1.6396989 24 Te -1.7047527 -0.8473963 -0.3758890 -0.6012790 -2.4442206 -0.3552861 -0.1405638 -0.3837568 -1.6396989 25 Te -2.0333816 -0.8914579 -0.3449693 -0.4242610 -1.8884799 -0.4415176 -0.2012836 -0.8359411 -1.6921780 26 Te -2.0333816 0.8914579 -0.3449693 0.4242610 -1.8884799 0.4415176 -0.2012836 0.8359411 -1.6921780 27 Te -2.0333816 -0.8914579 -0.3449693 -0.4242610 -1.8884799 -0.4415176 -0.2012836 -0.8359411 -1.6921780 28 Te -2.0333816 0.8914579 -0.3449693 0.4242610 -1.8884799 0.4415176 -0.2012836 0.8359411 -1.6921780 ---------------------------------------------------------------------------- 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: 16932/16932 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3658 Number of blocks in projector: 3658 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: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 792 / 792 (1) 281 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 776 Use submatrix version of eigh solver. (1) Block: 500 / 776 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 776 / 776 (1) 266 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 776 Use submatrix version of eigh solver. (1) Block: 500 / 776 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 776 / 776 (1) 266 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 438 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 438 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 438 Use standard eigh solver. Tree of FC basis block matrices: - (3658, 3595), data: False |-- (438, 430), data: True |-- (438, 430), data: True |-- (438, 430), data: True |-- (776, 764), data: False |-- (776, 10), data: (776, 22) @ (22, 10) |-- (276, 266), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (776, 764), data: False |-- (776, 10), data: (776, 22) @ (22, 10) |-- (276, 266), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (792, 777), data: False |-- (792, 11), data: (792, 26) @ (26, 11) |-- (292, 281), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 880 - Time: 1.000 Solver_block: 200 / 880 - Time: 0.903 Solver_block: 300 / 880 - Time: 0.903 Solver_block: 400 / 880 - Time: 0.902 Solver_block: 500 / 880 - Time: 0.902 Solver_block: 600 / 880 - Time: 0.903 Solver_block: 700 / 880 - Time: 0.906 Solver_block: 800 / 880 - Time: 0.908 Solver_block: 880 / 880 - Time: 0.761 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 8.265 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 16932/16932 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3658 Number of blocks in projector: 3658 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: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 792 / 792 (1) 281 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 776 Use submatrix version of eigh solver. (1) Block: 500 / 776 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 776 / 776 (1) 266 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 776 Use submatrix version of eigh solver. (1) Block: 500 / 776 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 776 / 776 (1) 266 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 438 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 438 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 438 Use standard eigh solver. Tree of FC basis block matrices: - (3658, 3595), data: False |-- (438, 430), data: True |-- (438, 430), data: True |-- (438, 430), data: True |-- (776, 764), data: False |-- (776, 10), data: (776, 22) @ (22, 10) |-- (276, 266), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (776, 764), data: False |-- (776, 10), data: (776, 22) @ (22, 10) |-- (276, 266), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (792, 777), data: False |-- (792, 11), data: (792, 26) @ (26, 11) |-- (292, 281), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:15:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:15:20]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.984121320002475 -6.775113835000002 0.000000000000000 b 7.984121320002475 6.775113835000002 0.000000000000000 c -1.042672391534945 0.000000000000000 9.516837119224345 Atomic positions (fractional): 1 K 0.75503937851535 0.79144509416683 0.29001743662740 39.098 2 K 0.20855490583317 0.24496062148465 0.20998256337260 39.098 3 K 0.24496062148465 0.20855490583317 0.70998256337260 39.098 4 K 0.79144509416683 0.75503937851535 0.79001743662740 39.098 5 K 0.61439409635945 0.20750640637089 0.36428011834882 39.098 6 K 0.79249359362911 0.38560590364055 0.13571988165118 39.098 7 K 0.38560590364054 0.79249359362911 0.63571988165118 39.098 8 K 0.20750640637089 0.61439409635945 0.86428011834882 39.098 9 K 0.39987367043947 0.60012632956053 0.25000000000000 39.098 10 K 0.60012632956053 0.39987367043947 0.75000000000000 39.098 11 K 0.09542077182416 0.90457922817584 0.25000000000000 39.098 12 K 0.90457922817584 0.09542077182416 0.75000000000000 39.098 13 Ge 0.92348254398616 0.43480567065273 0.54337954537453 72.640 14 Ge 0.56519432934727 0.07651745601384 0.95662045462547 72.640 15 Ge 0.07651745601384 0.56519432934727 0.45662045462547 72.640 16 Ge 0.43480567065273 0.92348254398616 0.04337954537453 72.640 17 Te 0.95413325948281 0.43013733130083 0.81597320100029 127.600 18 Te 0.56986266869917 0.04586674051719 0.68402679899971 127.600 19 Te 0.04586674051719 0.56986266869917 0.18402679899971 127.600 20 Te 0.43013733130083 0.95413325948281 0.31597320100029 127.600 21 Te 0.68735632407223 0.54047353404699 0.47066199093720 127.600 22 Te 0.45952646595301 0.31264367592777 0.02933800906280 127.600 23 Te 0.31264367592777 0.45952646595301 0.52933800906280 127.600 24 Te 0.54047353404699 0.68735632407223 0.97066199093720 127.600 25 Te 0.96210132029954 0.20118291697932 0.42908620470275 127.600 26 Te 0.79881708302068 0.03789867970046 0.07091379529725 127.600 27 Te 0.03789867970046 0.79881708302068 0.57091379529725 127.600 28 Te 0.20118291697932 0.96210132029954 0.92908620470275 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.968242640004950 0.000000000000000 0.000000000000000 b 0.000000000000000 13.550227670000003 0.000000000000000 c -2.085344783069890 0.000000000000000 19.033674238448690 Atomic positions (fractional): 1 K 0.77324223634109 0.01820285782574 0.14500871831370 39.098 > 1 2 K 0.77324223634109 0.01820285782574 0.64500871831370 39.098 > 1 3 K 0.22675776365891 0.01820285782574 0.10499128168630 39.098 > 3 4 K 0.22675776365891 0.01820285782574 0.60499128168630 39.098 > 3 5 K 0.22675776365891 0.98179714217426 0.35499128168630 39.098 > 5 6 K 0.22675776365891 0.98179714217426 0.85499128168630 39.098 > 5 7 K 0.77324223634109 0.98179714217426 0.39500871831370 39.098 > 7 8 K 0.77324223634109 0.98179714217426 0.89500871831370 39.098 > 7 9 K 0.41095025136517 0.79655615500572 0.18214005917441 39.098 > 9 10 K 0.41095025136517 0.79655615500572 0.68214005917441 39.098 > 9 11 K 0.58904974863483 0.79655615500572 0.06785994082559 39.098 > 11 12 K 0.58904974863483 0.79655615500572 0.56785994082559 39.098 > 11 13 K 0.58904974863483 0.20344384499428 0.31785994082559 39.098 > 13 14 K 0.58904974863483 0.20344384499428 0.81785994082559 39.098 > 13 15 K 0.41095025136517 0.20344384499428 0.43214005917441 39.098 > 15 16 K 0.41095025136517 0.20344384499428 0.93214005917441 39.098 > 15 17 K 0.50000000000000 0.10012632956053 0.12500000000000 39.098 > 17 18 K 0.50000000000000 0.10012632956053 0.62500000000000 39.098 > 17 19 K 0.50000000000000 0.89987367043947 0.37500000000000 39.098 > 19 20 K 0.50000000000000 0.89987367043947 0.87500000000000 39.098 > 19 21 K 0.50000000000000 0.40457922817584 0.12500000000000 39.098 > 21 22 K 0.50000000000000 0.40457922817584 0.62500000000000 39.098 > 21 23 K 0.50000000000000 0.59542077182416 0.37500000000000 39.098 > 23 24 K 0.50000000000000 0.59542077182416 0.87500000000000 39.098 > 23 25 K 0.27324223634109 0.51820285782574 0.14500871831370 39.098 > 1 26 K 0.27324223634109 0.51820285782574 0.64500871831370 39.098 > 1 27 K 0.72675776365891 0.51820285782574 0.10499128168630 39.098 > 3 28 K 0.72675776365891 0.51820285782574 0.60499128168630 39.098 > 3 29 K 0.72675776365891 0.48179714217426 0.35499128168630 39.098 > 5 30 K 0.72675776365891 0.48179714217426 0.85499128168630 39.098 > 5 31 K 0.27324223634109 0.48179714217426 0.39500871831370 39.098 > 7 32 K 0.27324223634109 0.48179714217426 0.89500871831370 39.098 > 7 33 K 0.91095025136517 0.29655615500572 0.18214005917441 39.098 > 9 34 K 0.91095025136517 0.29655615500572 0.68214005917441 39.098 > 9 35 K 0.08904974863483 0.29655615500572 0.06785994082559 39.098 > 11 36 K 0.08904974863483 0.29655615500572 0.56785994082559 39.098 > 11 37 K 0.08904974863483 0.70344384499428 0.31785994082559 39.098 > 13 38 K 0.08904974863483 0.70344384499428 0.81785994082559 39.098 > 13 39 K 0.91095025136517 0.70344384499428 0.43214005917441 39.098 > 15 40 K 0.91095025136517 0.70344384499428 0.93214005917441 39.098 > 15 41 K 0.00000000000000 0.60012632956053 0.12500000000000 39.098 > 17 42 K 0.00000000000000 0.60012632956053 0.62500000000000 39.098 > 17 43 K 0.00000000000000 0.39987367043947 0.37500000000000 39.098 > 19 44 K 0.00000000000000 0.39987367043947 0.87500000000000 39.098 > 19 45 K 0.00000000000000 0.90457922817584 0.12500000000000 39.098 > 21 46 K 0.00000000000000 0.90457922817584 0.62500000000000 39.098 > 21 47 K 0.00000000000000 0.09542077182416 0.37500000000000 39.098 > 23 48 K 0.00000000000000 0.09542077182416 0.87500000000000 39.098 > 23 49 Ge 0.67914410731945 0.75566156333328 0.27168977268726 72.640 > 49 50 Ge 0.67914410731945 0.75566156333328 0.77168977268726 72.640 > 49 51 Ge 0.32085589268055 0.75566156333328 0.47831022731274 72.640 > 51 52 Ge 0.32085589268055 0.75566156333328 0.97831022731274 72.640 > 51 53 Ge 0.32085589268055 0.24433843666672 0.22831022731274 72.640 > 53 54 Ge 0.32085589268055 0.24433843666672 0.72831022731274 72.640 > 53 55 Ge 0.67914410731945 0.24433843666672 0.02168977268726 72.640 > 55 56 Ge 0.67914410731945 0.24433843666672 0.52168977268726 72.640 > 55 57 Ge 0.17914410731945 0.25566156333328 0.27168977268726 72.640 > 49 58 Ge 0.17914410731945 0.25566156333328 0.77168977268726 72.640 > 49 59 Ge 0.82085589268055 0.25566156333328 0.47831022731274 72.640 > 51 60 Ge 0.82085589268055 0.25566156333328 0.97831022731274 72.640 > 51 61 Ge 0.82085589268055 0.74433843666672 0.22831022731274 72.640 > 53 62 Ge 0.82085589268055 0.74433843666672 0.72831022731274 72.640 > 53 63 Ge 0.17914410731945 0.74433843666672 0.02168977268726 72.640 > 55 64 Ge 0.17914410731945 0.74433843666672 0.52168977268726 72.640 > 55 65 Te 0.69213529539182 0.73800203590901 0.40798660050015 127.600 > 65 66 Te 0.69213529539182 0.73800203590901 0.90798660050015 127.600 > 65 67 Te 0.30786470460818 0.73800203590901 0.34201339949985 127.600 > 67 68 Te 0.30786470460818 0.73800203590901 0.84201339949985 127.600 > 67 69 Te 0.30786470460818 0.26199796409099 0.09201339949985 127.600 > 69 70 Te 0.30786470460818 0.26199796409099 0.59201339949985 127.600 > 69 71 Te 0.69213529539182 0.26199796409099 0.15798660050015 127.600 > 71 72 Te 0.69213529539182 0.26199796409099 0.65798660050015 127.600 > 71 73 Te 0.61391492905961 0.92655860498738 0.23533099546860 127.600 > 73 74 Te 0.61391492905961 0.92655860498738 0.73533099546860 127.600 > 73 75 Te 0.38608507094039 0.92655860498738 0.01466900453140 127.600 > 75 76 Te 0.38608507094039 0.92655860498738 0.51466900453140 127.600 > 75 77 Te 0.38608507094039 0.07344139501262 0.26466900453140 127.600 > 77 78 Te 0.38608507094039 0.07344139501262 0.76466900453140 127.600 > 77 79 Te 0.61391492905961 0.07344139501262 0.48533099546860 127.600 > 79 80 Te 0.61391492905961 0.07344139501262 0.98533099546860 127.600 > 79 81 Te 0.58164211863943 0.61954079833989 0.21454310235138 127.600 > 81 82 Te 0.58164211863943 0.61954079833989 0.71454310235138 127.600 > 81 83 Te 0.41835788136057 0.61954079833989 0.03545689764862 127.600 > 83 84 Te 0.41835788136057 0.61954079833989 0.53545689764862 127.600 > 83 85 Te 0.41835788136057 0.38045920166011 0.28545689764862 127.600 > 85 86 Te 0.41835788136057 0.38045920166011 0.78545689764862 127.600 > 85 87 Te 0.58164211863943 0.38045920166011 0.46454310235138 127.600 > 87 88 Te 0.58164211863943 0.38045920166011 0.96454310235138 127.600 > 87 89 Te 0.19213529539182 0.23800203590901 0.40798660050015 127.600 > 65 90 Te 0.19213529539182 0.23800203590901 0.90798660050015 127.600 > 65 91 Te 0.80786470460818 0.23800203590901 0.34201339949985 127.600 > 67 92 Te 0.80786470460818 0.23800203590901 0.84201339949985 127.600 > 67 93 Te 0.80786470460818 0.76199796409099 0.09201339949985 127.600 > 69 94 Te 0.80786470460818 0.76199796409099 0.59201339949985 127.600 > 69 95 Te 0.19213529539182 0.76199796409099 0.15798660050015 127.600 > 71 96 Te 0.19213529539182 0.76199796409099 0.65798660050015 127.600 > 71 97 Te 0.11391492905961 0.42655860498738 0.23533099546860 127.600 > 73 98 Te 0.11391492905961 0.42655860498738 0.73533099546860 127.600 > 73 99 Te 0.88608507094039 0.42655860498738 0.01466900453140 127.600 > 75 100 Te 0.88608507094039 0.42655860498738 0.51466900453140 127.600 > 75 101 Te 0.88608507094039 0.57344139501262 0.26466900453140 127.600 > 77 102 Te 0.88608507094039 0.57344139501262 0.76466900453140 127.600 > 77 103 Te 0.11391492905961 0.57344139501262 0.48533099546860 127.600 > 79 104 Te 0.11391492905961 0.57344139501262 0.98533099546860 127.600 > 79 105 Te 0.08164211863943 0.11954079833989 0.21454310235138 127.600 > 81 106 Te 0.08164211863943 0.11954079833989 0.71454310235138 127.600 > 81 107 Te 0.91835788136057 0.11954079833989 0.03545689764862 127.600 > 83 108 Te 0.91835788136057 0.11954079833989 0.53545689764862 127.600 > 83 109 Te 0.91835788136057 0.88045920166011 0.28545689764862 127.600 > 85 110 Te 0.91835788136057 0.88045920166011 0.78545689764862 127.600 > 85 111 Te 0.08164211863943 0.88045920166011 0.46454310235138 127.600 > 87 112 Te 0.08164211863943 0.88045920166011 0.96454310235138 127.600 > 87 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1178547 0.0000000 0.4834602 0.0000000 5.6419088 0.0000000 0.4834590 0.0000000 6.6814885 -------------------------- Born effective charges -------------------------- 1 K 0.8987806 -0.0698163 0.0223281 0.0567227 1.3920217 -0.3833083 -0.0751286 -0.2959541 1.0910367 2 K 0.8987806 0.0698163 0.0223281 -0.0567227 1.3920217 0.3833083 -0.0751286 0.2959541 1.0910367 3 K 0.8987806 -0.0698163 0.0223281 0.0567227 1.3920217 -0.3833083 -0.0751286 -0.2959541 1.0910367 4 K 0.8987806 0.0698163 0.0223281 -0.0567227 1.3920217 0.3833083 -0.0751286 0.2959541 1.0910367 5 K 1.3304896 -0.0969413 0.0643442 -0.0380683 0.9781857 0.1392372 0.0598953 -0.0162428 1.4105073 6 K 1.3304896 0.0969413 0.0643442 0.0380683 0.9781857 -0.1392372 0.0598953 0.0162428 1.4105073 7 K 1.3304896 -0.0969413 0.0643442 -0.0380683 0.9781857 0.1392372 0.0598953 -0.0162428 1.4105073 8 K 1.3304896 0.0969413 0.0643442 0.0380683 0.9781857 -0.1392372 0.0598953 0.0162428 1.4105073 9 K 1.4920265 0.0000000 0.0334384 0.0000000 1.2473068 0.0000000 -0.0884891 0.0000000 1.0495495 10 K 1.4920265 0.0000000 0.0334384 0.0000000 1.2473068 0.0000000 -0.0884891 0.0000000 1.0495495 11 K 1.3465297 0.0000000 -0.0500664 0.0000000 1.3625189 0.0000000 -0.1044023 0.0000000 1.0200232 12 K 1.3465297 0.0000000 -0.0500664 0.0000000 1.3625189 0.0000000 -0.1044023 0.0000000 1.0200232 13 Ge 1.6464729 0.0591683 0.2939231 -0.0098416 2.0359505 0.0498906 -0.1572786 0.0089477 2.1206306 14 Ge 1.6464729 -0.0591683 0.2939231 0.0098416 2.0359505 -0.0498906 -0.1572786 -0.0089477 2.1206306 15 Ge 1.6464729 0.0591683 0.2939231 -0.0098416 2.0359505 0.0498906 -0.1572786 0.0089477 2.1206306 16 Ge 1.6464729 -0.0591683 0.2939231 0.0098416 2.0359505 -0.0498906 -0.1572786 -0.0089477 2.1206306 17 Te -1.5568868 -0.0310844 0.3485769 0.1059043 -1.3783701 0.0351617 0.6108050 0.1054074 -2.3250840 18 Te -1.5568868 0.0310844 0.3485769 -0.1059043 -1.3783701 -0.0351617 0.6108050 -0.1054074 -2.3250840 19 Te -1.5568868 -0.0310844 0.3485769 0.1059043 -1.3783701 0.0351617 0.6108050 0.1054074 -2.3250840 20 Te -1.5568868 0.0310844 0.3485769 -0.1059043 -1.3783701 -0.0351617 0.6108050 -0.1054074 -2.3250840 21 Te -1.7047527 0.8473963 -0.3758890 0.6012790 -2.4442206 0.3552861 -0.1405638 0.3837568 -1.6396989 22 Te -1.7047527 -0.8473963 -0.3758890 -0.6012790 -2.4442206 -0.3552861 -0.1405638 -0.3837568 -1.6396989 23 Te -1.7047527 0.8473963 -0.3758890 0.6012790 -2.4442206 0.3552861 -0.1405638 0.3837568 -1.6396989 24 Te -1.7047527 -0.8473963 -0.3758890 -0.6012790 -2.4442206 -0.3552861 -0.1405638 -0.3837568 -1.6396989 25 Te -2.0333816 -0.8914579 -0.3449693 -0.4242610 -1.8884799 -0.4415176 -0.2012836 -0.8359411 -1.6921780 26 Te -2.0333816 0.8914579 -0.3449693 0.4242610 -1.8884799 0.4415176 -0.2012836 0.8359411 -1.6921780 27 Te -2.0333816 -0.8914579 -0.3449693 -0.4242610 -1.8884799 -0.4415176 -0.2012836 -0.8359411 -1.6921780 28 Te -2.0333816 0.8914579 -0.3449693 0.4242610 -1.8884799 0.4415176 -0.2012836 0.8359411 -1.6921780 ---------------------------------------------------------------------------- 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] [-0.0011 0.0000 0.0099] [ 0.0011 0.0000 -0.0099] 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] [-0.0011 0.0000 0.0099] [ 0.0011 0.0000 -0.0099] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0011 0.0000 0.0099] [ 0.0011 0.0000 -0.0099] Computing fc3[ 21, 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] [-0.0011 0.0000 0.0099] [ 0.0011 0.0000 -0.0099] 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] [-0.0011 0.0000 0.0099] [ 0.0011 0.0000 -0.0099] 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] [-0.0011 0.0000 0.0099] [ 0.0011 0.0000 -0.0099] 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] [-0.0011 0.0000 0.0099] [ 0.0011 0.0000 -0.0099] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0011 0.0000 0.0099] [ 0.0011 0.0000 -0.0099] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:15:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:15:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.984121320002475 -6.775113835000002 0.000000000000000 b 7.984121320002475 6.775113835000002 0.000000000000000 c -1.042672391534945 0.000000000000000 9.516837119224345 Atomic positions (fractional): 1 K 0.75503937851535 0.79144509416683 0.29001743662740 39.098 2 K 0.20855490583317 0.24496062148465 0.20998256337260 39.098 3 K 0.24496062148465 0.20855490583317 0.70998256337260 39.098 4 K 0.79144509416683 0.75503937851535 0.79001743662740 39.098 5 K 0.61439409635945 0.20750640637089 0.36428011834882 39.098 6 K 0.79249359362911 0.38560590364055 0.13571988165118 39.098 7 K 0.38560590364054 0.79249359362911 0.63571988165118 39.098 8 K 0.20750640637089 0.61439409635945 0.86428011834882 39.098 9 K 0.39987367043947 0.60012632956053 0.25000000000000 39.098 10 K 0.60012632956053 0.39987367043947 0.75000000000000 39.098 11 K 0.09542077182416 0.90457922817584 0.25000000000000 39.098 12 K 0.90457922817584 0.09542077182416 0.75000000000000 39.098 13 Ge 0.92348254398616 0.43480567065273 0.54337954537453 72.640 14 Ge 0.56519432934727 0.07651745601384 0.95662045462547 72.640 15 Ge 0.07651745601384 0.56519432934727 0.45662045462547 72.640 16 Ge 0.43480567065273 0.92348254398616 0.04337954537453 72.640 17 Te 0.95413325948281 0.43013733130083 0.81597320100029 127.600 18 Te 0.56986266869917 0.04586674051719 0.68402679899971 127.600 19 Te 0.04586674051719 0.56986266869917 0.18402679899971 127.600 20 Te 0.43013733130083 0.95413325948281 0.31597320100029 127.600 21 Te 0.68735632407223 0.54047353404699 0.47066199093720 127.600 22 Te 0.45952646595301 0.31264367592777 0.02933800906280 127.600 23 Te 0.31264367592777 0.45952646595301 0.52933800906280 127.600 24 Te 0.54047353404699 0.68735632407223 0.97066199093720 127.600 25 Te 0.96210132029954 0.20118291697932 0.42908620470275 127.600 26 Te 0.79881708302068 0.03789867970046 0.07091379529725 127.600 27 Te 0.03789867970046 0.79881708302068 0.57091379529725 127.600 28 Te 0.20118291697932 0.96210132029954 0.92908620470275 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.968242640004950 0.000000000000000 0.000000000000000 b 0.000000000000000 13.550227670000003 0.000000000000000 c -2.085344783069890 0.000000000000000 19.033674238448690 Atomic positions (fractional): 1 K 0.77324223634109 0.01820285782574 0.14500871831370 39.098 > 1 2 K 0.77324223634109 0.01820285782574 0.64500871831370 39.098 > 1 3 K 0.22675776365891 0.01820285782574 0.10499128168630 39.098 > 3 4 K 0.22675776365891 0.01820285782574 0.60499128168630 39.098 > 3 5 K 0.22675776365891 0.98179714217426 0.35499128168630 39.098 > 5 6 K 0.22675776365891 0.98179714217426 0.85499128168630 39.098 > 5 7 K 0.77324223634109 0.98179714217426 0.39500871831370 39.098 > 7 8 K 0.77324223634109 0.98179714217426 0.89500871831370 39.098 > 7 9 K 0.41095025136517 0.79655615500572 0.18214005917441 39.098 > 9 10 K 0.41095025136517 0.79655615500572 0.68214005917441 39.098 > 9 11 K 0.58904974863483 0.79655615500572 0.06785994082559 39.098 > 11 12 K 0.58904974863483 0.79655615500572 0.56785994082559 39.098 > 11 13 K 0.58904974863483 0.20344384499428 0.31785994082559 39.098 > 13 14 K 0.58904974863483 0.20344384499428 0.81785994082559 39.098 > 13 15 K 0.41095025136517 0.20344384499428 0.43214005917441 39.098 > 15 16 K 0.41095025136517 0.20344384499428 0.93214005917441 39.098 > 15 17 K 0.50000000000000 0.10012632956053 0.12500000000000 39.098 > 17 18 K 0.50000000000000 0.10012632956053 0.62500000000000 39.098 > 17 19 K 0.50000000000000 0.89987367043947 0.37500000000000 39.098 > 19 20 K 0.50000000000000 0.89987367043947 0.87500000000000 39.098 > 19 21 K 0.50000000000000 0.40457922817584 0.12500000000000 39.098 > 21 22 K 0.50000000000000 0.40457922817584 0.62500000000000 39.098 > 21 23 K 0.50000000000000 0.59542077182416 0.37500000000000 39.098 > 23 24 K 0.50000000000000 0.59542077182416 0.87500000000000 39.098 > 23 25 K 0.27324223634109 0.51820285782574 0.14500871831370 39.098 > 1 26 K 0.27324223634109 0.51820285782574 0.64500871831370 39.098 > 1 27 K 0.72675776365891 0.51820285782574 0.10499128168630 39.098 > 3 28 K 0.72675776365891 0.51820285782574 0.60499128168630 39.098 > 3 29 K 0.72675776365891 0.48179714217426 0.35499128168630 39.098 > 5 30 K 0.72675776365891 0.48179714217426 0.85499128168630 39.098 > 5 31 K 0.27324223634109 0.48179714217426 0.39500871831370 39.098 > 7 32 K 0.27324223634109 0.48179714217426 0.89500871831370 39.098 > 7 33 K 0.91095025136517 0.29655615500572 0.18214005917441 39.098 > 9 34 K 0.91095025136517 0.29655615500572 0.68214005917441 39.098 > 9 35 K 0.08904974863483 0.29655615500572 0.06785994082559 39.098 > 11 36 K 0.08904974863483 0.29655615500572 0.56785994082559 39.098 > 11 37 K 0.08904974863483 0.70344384499428 0.31785994082559 39.098 > 13 38 K 0.08904974863483 0.70344384499428 0.81785994082559 39.098 > 13 39 K 0.91095025136517 0.70344384499428 0.43214005917441 39.098 > 15 40 K 0.91095025136517 0.70344384499428 0.93214005917441 39.098 > 15 41 K 0.00000000000000 0.60012632956053 0.12500000000000 39.098 > 17 42 K 0.00000000000000 0.60012632956053 0.62500000000000 39.098 > 17 43 K 0.00000000000000 0.39987367043947 0.37500000000000 39.098 > 19 44 K 0.00000000000000 0.39987367043947 0.87500000000000 39.098 > 19 45 K 0.00000000000000 0.90457922817584 0.12500000000000 39.098 > 21 46 K 0.00000000000000 0.90457922817584 0.62500000000000 39.098 > 21 47 K 0.00000000000000 0.09542077182416 0.37500000000000 39.098 > 23 48 K 0.00000000000000 0.09542077182416 0.87500000000000 39.098 > 23 49 Ge 0.67914410731945 0.75566156333328 0.27168977268726 72.640 > 49 50 Ge 0.67914410731945 0.75566156333328 0.77168977268726 72.640 > 49 51 Ge 0.32085589268055 0.75566156333328 0.47831022731274 72.640 > 51 52 Ge 0.32085589268055 0.75566156333328 0.97831022731274 72.640 > 51 53 Ge 0.32085589268055 0.24433843666672 0.22831022731274 72.640 > 53 54 Ge 0.32085589268055 0.24433843666672 0.72831022731274 72.640 > 53 55 Ge 0.67914410731945 0.24433843666672 0.02168977268726 72.640 > 55 56 Ge 0.67914410731945 0.24433843666672 0.52168977268726 72.640 > 55 57 Ge 0.17914410731945 0.25566156333328 0.27168977268726 72.640 > 49 58 Ge 0.17914410731945 0.25566156333328 0.77168977268726 72.640 > 49 59 Ge 0.82085589268055 0.25566156333328 0.47831022731274 72.640 > 51 60 Ge 0.82085589268055 0.25566156333328 0.97831022731274 72.640 > 51 61 Ge 0.82085589268055 0.74433843666672 0.22831022731274 72.640 > 53 62 Ge 0.82085589268055 0.74433843666672 0.72831022731274 72.640 > 53 63 Ge 0.17914410731945 0.74433843666672 0.02168977268726 72.640 > 55 64 Ge 0.17914410731945 0.74433843666672 0.52168977268726 72.640 > 55 65 Te 0.69213529539182 0.73800203590901 0.40798660050015 127.600 > 65 66 Te 0.69213529539182 0.73800203590901 0.90798660050015 127.600 > 65 67 Te 0.30786470460818 0.73800203590901 0.34201339949985 127.600 > 67 68 Te 0.30786470460818 0.73800203590901 0.84201339949985 127.600 > 67 69 Te 0.30786470460818 0.26199796409099 0.09201339949985 127.600 > 69 70 Te 0.30786470460818 0.26199796409099 0.59201339949985 127.600 > 69 71 Te 0.69213529539182 0.26199796409099 0.15798660050015 127.600 > 71 72 Te 0.69213529539182 0.26199796409099 0.65798660050015 127.600 > 71 73 Te 0.61391492905961 0.92655860498738 0.23533099546860 127.600 > 73 74 Te 0.61391492905961 0.92655860498738 0.73533099546860 127.600 > 73 75 Te 0.38608507094039 0.92655860498738 0.01466900453140 127.600 > 75 76 Te 0.38608507094039 0.92655860498738 0.51466900453140 127.600 > 75 77 Te 0.38608507094039 0.07344139501262 0.26466900453140 127.600 > 77 78 Te 0.38608507094039 0.07344139501262 0.76466900453140 127.600 > 77 79 Te 0.61391492905961 0.07344139501262 0.48533099546860 127.600 > 79 80 Te 0.61391492905961 0.07344139501262 0.98533099546860 127.600 > 79 81 Te 0.58164211863943 0.61954079833989 0.21454310235138 127.600 > 81 82 Te 0.58164211863943 0.61954079833989 0.71454310235138 127.600 > 81 83 Te 0.41835788136057 0.61954079833989 0.03545689764862 127.600 > 83 84 Te 0.41835788136057 0.61954079833989 0.53545689764862 127.600 > 83 85 Te 0.41835788136057 0.38045920166011 0.28545689764862 127.600 > 85 86 Te 0.41835788136057 0.38045920166011 0.78545689764862 127.600 > 85 87 Te 0.58164211863943 0.38045920166011 0.46454310235138 127.600 > 87 88 Te 0.58164211863943 0.38045920166011 0.96454310235138 127.600 > 87 89 Te 0.19213529539182 0.23800203590901 0.40798660050015 127.600 > 65 90 Te 0.19213529539182 0.23800203590901 0.90798660050015 127.600 > 65 91 Te 0.80786470460818 0.23800203590901 0.34201339949985 127.600 > 67 92 Te 0.80786470460818 0.23800203590901 0.84201339949985 127.600 > 67 93 Te 0.80786470460818 0.76199796409099 0.09201339949985 127.600 > 69 94 Te 0.80786470460818 0.76199796409099 0.59201339949985 127.600 > 69 95 Te 0.19213529539182 0.76199796409099 0.15798660050015 127.600 > 71 96 Te 0.19213529539182 0.76199796409099 0.65798660050015 127.600 > 71 97 Te 0.11391492905961 0.42655860498738 0.23533099546860 127.600 > 73 98 Te 0.11391492905961 0.42655860498738 0.73533099546860 127.600 > 73 99 Te 0.88608507094039 0.42655860498738 0.01466900453140 127.600 > 75 100 Te 0.88608507094039 0.42655860498738 0.51466900453140 127.600 > 75 101 Te 0.88608507094039 0.57344139501262 0.26466900453140 127.600 > 77 102 Te 0.88608507094039 0.57344139501262 0.76466900453140 127.600 > 77 103 Te 0.11391492905961 0.57344139501262 0.48533099546860 127.600 > 79 104 Te 0.11391492905961 0.57344139501262 0.98533099546860 127.600 > 79 105 Te 0.08164211863943 0.11954079833989 0.21454310235138 127.600 > 81 106 Te 0.08164211863943 0.11954079833989 0.71454310235138 127.600 > 81 107 Te 0.91835788136057 0.11954079833989 0.03545689764862 127.600 > 83 108 Te 0.91835788136057 0.11954079833989 0.53545689764862 127.600 > 83 109 Te 0.91835788136057 0.88045920166011 0.28545689764862 127.600 > 85 110 Te 0.91835788136057 0.88045920166011 0.78545689764862 127.600 > 85 111 Te 0.08164211863943 0.88045920166011 0.46454310235138 127.600 > 87 112 Te 0.08164211863943 0.88045920166011 0.96454310235138 127.600 > 87 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.1178547 0.0000000 0.4834602 0.0000000 5.6419088 0.0000000 0.4834590 0.0000000 6.6814885 -------------------------- Born effective charges -------------------------- 1 K 0.8987806 -0.0698163 0.0223281 0.0567227 1.3920217 -0.3833083 -0.0751286 -0.2959541 1.0910367 2 K 0.8987806 0.0698163 0.0223281 -0.0567227 1.3920217 0.3833083 -0.0751286 0.2959541 1.0910367 3 K 0.8987806 -0.0698163 0.0223281 0.0567227 1.3920217 -0.3833083 -0.0751286 -0.2959541 1.0910367 4 K 0.8987806 0.0698163 0.0223281 -0.0567227 1.3920217 0.3833083 -0.0751286 0.2959541 1.0910367 5 K 1.3304896 -0.0969413 0.0643442 -0.0380683 0.9781857 0.1392372 0.0598953 -0.0162428 1.4105073 6 K 1.3304896 0.0969413 0.0643442 0.0380683 0.9781857 -0.1392372 0.0598953 0.0162428 1.4105073 7 K 1.3304896 -0.0969413 0.0643442 -0.0380683 0.9781857 0.1392372 0.0598953 -0.0162428 1.4105073 8 K 1.3304896 0.0969413 0.0643442 0.0380683 0.9781857 -0.1392372 0.0598953 0.0162428 1.4105073 9 K 1.4920265 0.0000000 0.0334384 0.0000000 1.2473068 0.0000000 -0.0884891 0.0000000 1.0495495 10 K 1.4920265 0.0000000 0.0334384 0.0000000 1.2473068 0.0000000 -0.0884891 0.0000000 1.0495495 11 K 1.3465297 0.0000000 -0.0500664 0.0000000 1.3625189 0.0000000 -0.1044023 0.0000000 1.0200232 12 K 1.3465297 0.0000000 -0.0500664 0.0000000 1.3625189 0.0000000 -0.1044023 0.0000000 1.0200232 13 Ge 1.6464729 0.0591683 0.2939231 -0.0098416 2.0359505 0.0498906 -0.1572786 0.0089477 2.1206306 14 Ge 1.6464729 -0.0591683 0.2939231 0.0098416 2.0359505 -0.0498906 -0.1572786 -0.0089477 2.1206306 15 Ge 1.6464729 0.0591683 0.2939231 -0.0098416 2.0359505 0.0498906 -0.1572786 0.0089477 2.1206306 16 Ge 1.6464729 -0.0591683 0.2939231 0.0098416 2.0359505 -0.0498906 -0.1572786 -0.0089477 2.1206306 17 Te -1.5568868 -0.0310844 0.3485769 0.1059043 -1.3783701 0.0351617 0.6108050 0.1054074 -2.3250840 18 Te -1.5568868 0.0310844 0.3485769 -0.1059043 -1.3783701 -0.0351617 0.6108050 -0.1054074 -2.3250840 19 Te -1.5568868 -0.0310844 0.3485769 0.1059043 -1.3783701 0.0351617 0.6108050 0.1054074 -2.3250840 20 Te -1.5568868 0.0310844 0.3485769 -0.1059043 -1.3783701 -0.0351617 0.6108050 -0.1054074 -2.3250840 21 Te -1.7047527 0.8473963 -0.3758890 0.6012790 -2.4442206 0.3552861 -0.1405638 0.3837568 -1.6396989 22 Te -1.7047527 -0.8473963 -0.3758890 -0.6012790 -2.4442206 -0.3552861 -0.1405638 -0.3837568 -1.6396989 23 Te -1.7047527 0.8473963 -0.3758890 0.6012790 -2.4442206 0.3552861 -0.1405638 0.3837568 -1.6396989 24 Te -1.7047527 -0.8473963 -0.3758890 -0.6012790 -2.4442206 -0.3552861 -0.1405638 -0.3837568 -1.6396989 25 Te -2.0333816 -0.8914579 -0.3449693 -0.4242610 -1.8884799 -0.4415176 -0.2012836 -0.8359411 -1.6921780 26 Te -2.0333816 0.8914579 -0.3449693 0.4242610 -1.8884799 0.4415176 -0.2012836 0.8359411 -1.6921780 27 Te -2.0333816 -0.8914579 -0.3449693 -0.4242610 -1.8884799 -0.4415176 -0.2012836 -0.8359411 -1.6921780 28 Te -2.0333816 0.8914579 -0.3449693 0.4242610 -1.8884799 0.4415176 -0.2012836 0.8359411 -1.6921780 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 5 ] 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: 0.41, Number of G-points: 303, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/39) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.525 ( 0.000 0.000 0.000) 0.000 0.806 ( 0.000 0.000 0.000) 0.000 1.012 ( 0.000 0.000 0.000) 0.000 1.058 ( 0.000 0.000 0.000) 0.000 1.100 ( 0.000 0.000 0.000) 0.000 1.106 ( 0.000 0.000 0.000) 0.000 1.111 ( 0.000 0.000 0.000) 0.000 1.196 ( 0.000 0.000 0.000) 0.000 1.350 ( 0.000 0.000 0.000) 0.000 1.380 ( 0.000 0.000 0.000) 0.000 1.399 ( 0.000 0.000 0.000) 0.000 1.478 ( 0.000 0.000 0.000) 0.000 1.494 ( 0.000 0.000 0.000) 0.000 1.556 ( 0.000 0.000 0.000) 0.000 1.561 ( 0.000 0.000 0.000) 0.000 1.594 ( 0.000 0.000 0.000) 0.000 1.637 ( 0.000 0.000 0.000) 0.000 1.658 ( 0.000 0.000 0.000) 0.000 1.659 ( 0.000 0.000 0.000) 0.000 1.765 ( 0.000 0.000 0.000) 0.000 1.782 ( 0.000 0.000 0.000) 0.000 1.828 ( 0.000 0.000 0.000) 0.000 1.868 ( 0.000 0.000 0.000) 0.000 1.869 ( 0.000 0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 2.001 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.077 ( 0.000 0.000 0.000) 0.000 2.133 ( 0.000 0.000 0.000) 0.000 2.169 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.317 ( 0.000 0.000 0.000) 0.000 2.431 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 2.446 ( 0.000 0.000 0.000) 0.000 2.539 ( 0.000 0.000 0.000) 0.000 2.546 ( 0.000 0.000 0.000) 0.000 2.632 ( 0.000 0.000 0.000) 0.000 2.637 ( 0.000 0.000 0.000) 0.000 2.664 ( 0.000 0.000 0.000) 0.000 2.699 ( 0.000 0.000 0.000) 0.000 2.798 ( 0.000 0.000 0.000) 0.000 2.798 ( 0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 0.000) 0.000 2.896 ( 0.000 0.000 0.000) 0.000 2.982 ( 0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 3.132 ( 0.000 0.000 0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.152 ( 0.000 0.000 0.000) 0.000 3.185 ( 0.000 0.000 0.000) 0.000 3.294 ( 0.000 0.000 0.000) 0.000 3.353 ( 0.000 0.000 0.000) 0.000 3.538 ( 0.000 0.000 0.000) 0.000 3.611 ( 0.000 0.000 0.000) 0.000 3.638 ( 0.000 0.000 0.000) 0.000 3.654 ( 0.000 0.000 0.000) 0.000 3.746 ( 0.000 0.000 0.000) 0.000 3.754 ( 0.000 0.000 0.000) 0.000 3.822 ( 0.000 0.000 0.000) 0.000 3.830 ( 0.000 0.000 0.000) 0.000 3.840 ( 0.000 0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 4.136 ( 0.000 0.000 0.000) 0.000 4.356 ( 0.000 0.000 0.000) 0.000 4.691 ( 0.000 0.000 0.000) 0.000 4.778 ( 0.000 0.000 0.000) 0.000 6.462 ( 0.000 0.000 0.000) 0.000 6.486 ( 0.000 0.000 0.000) 0.000 6.549 ( 0.000 0.000 0.000) 0.000 6.581 ( 0.000 0.000 0.000) 0.000 6.658 ( 0.000 0.000 0.000) 0.000 6.746 ( 0.000 0.000 0.000) 0.000 6.855 ( 0.000 0.000 0.000) 0.000 6.928 ( 0.000 0.000 0.000) 0.000 7.639 ( 0.000 0.000 0.000) 0.000 7.657 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/39) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( 11.875 -6.322 3.287) 13.848 0.291 ( 11.441 -9.186 -1.251) 14.726 0.463 ( 14.537 -12.522 1.883) 19.279 0.606 ( 5.156 -7.653 -0.093) 9.228 0.785 ( 0.150 2.207 -0.858) 2.373 0.962 ( -7.027 2.262 3.033) 7.981 1.047 ( 1.652 1.181 -1.288) 2.405 1.059 ( -0.148 2.889 0.195) 2.899 1.098 ( -1.835 -0.986 0.627) 2.176 1.149 ( -0.860 0.696 -0.472) 1.203 1.178 ( -0.575 -1.591 -2.087) 2.687 1.278 ( -1.583 5.308 1.693) 5.792 1.357 ( -2.002 1.581 -1.243) 2.838 1.424 ( -2.243 1.801 3.033) 4.180 1.435 ( -0.282 4.682 3.413) 5.801 1.458 ( -0.878 0.348 2.956) 3.104 1.555 ( -0.255 0.269 -0.357) 0.515 1.568 ( -0.731 0.775 0.280) 1.101 1.604 ( 0.124 2.235 0.610) 2.320 1.643 ( -2.574 -1.039 -0.390) 2.803 1.650 ( -0.139 -1.849 2.566) 3.166 1.665 ( 2.237 -0.839 -0.593) 2.462 1.777 ( -1.200 0.538 -0.246) 1.338 1.805 ( -3.471 -4.133 1.590) 5.626 1.827 ( 2.280 0.615 -4.204) 4.821 1.861 ( -2.162 0.071 -1.587) 2.683 1.874 ( 1.164 0.210 -0.112) 1.188 1.910 ( 1.028 -1.692 -2.948) 3.551 1.947 ( 3.117 -0.941 0.508) 3.295 2.015 ( 1.251 0.130 -0.347) 1.305 2.033 ( 1.586 -1.039 -1.600) 2.481 2.107 ( -1.855 -0.823 -2.678) 3.360 2.152 ( -0.062 0.391 1.249) 1.310 2.166 ( -1.791 -3.288 0.004) 3.744 2.207 ( -0.136 0.365 1.966) 2.004 2.234 ( 0.764 -0.447 0.479) 1.007 2.257 ( 1.703 -2.099 0.653) 2.781 2.349 ( 2.526 -3.043 0.568) 3.995 2.372 ( -0.253 2.193 -0.027) 2.208 2.424 ( -1.027 0.220 1.993) 2.253 2.433 ( -0.267 0.016 -1.857) 1.876 2.463 ( -0.654 -1.625 -1.143) 2.092 2.532 ( -1.110 0.043 0.195) 1.128 2.563 ( -2.637 -0.777 2.803) 3.926 2.596 ( 0.335 2.330 0.187) 2.361 2.647 ( -0.706 0.428 0.945) 1.255 2.692 ( 1.064 -0.009 0.514) 1.182 2.760 ( 1.749 5.437 -0.324) 5.720 2.772 ( 2.049 -3.713 -0.638) 4.289 2.801 ( -0.104 -0.265 -0.053) 0.289 2.824 ( -0.921 3.942 1.031) 4.178 2.919 ( -2.288 -3.059 -1.551) 4.122 3.027 ( 2.931 1.773 -0.658) 3.488 3.090 ( -1.710 0.236 -1.095) 2.044 3.114 ( -0.472 -1.478 -0.125) 1.556 3.148 ( 0.031 -1.383 0.766) 1.582 3.230 ( -1.256 -2.021 -1.326) 2.724 3.250 ( -1.184 -2.990 -0.251) 3.226 3.305 ( 0.777 -0.994 -0.258) 1.288 3.425 ( -0.312 2.513 7.227) 7.658 3.552 ( 2.184 0.523 1.512) 2.708 3.594 ( -0.284 1.439 0.211) 1.482 3.638 ( -0.117 0.130 -1.215) 1.228 3.690 ( 0.588 -0.304 -0.825) 1.057 3.747 ( -2.990 -0.218 1.588) 3.392 3.771 ( -0.392 -0.012 -2.266) 2.300 3.826 ( 0.911 1.399 -2.037) 2.634 3.851 ( -0.042 -0.070 1.992) 1.994 3.904 ( -1.996 -4.426 -0.403) 4.872 3.977 ( 0.912 1.297 -0.210) 1.599 4.207 ( 5.545 3.723 -9.074) 11.267 4.333 ( -2.214 0.892 0.423) 2.424 4.710 ( -0.391 -2.312 -0.594) 2.419 4.836 ( 6.453 6.547 -4.504) 10.237 6.453 ( -0.575 0.876 0.286) 1.086 6.537 ( -1.349 -1.633 -0.204) 2.128 6.551 ( 0.061 -0.061 1.229) 1.232 6.588 ( -0.120 -0.961 0.192) 0.988 6.679 ( 1.035 -0.133 2.437) 2.650 6.832 ( -1.067 2.089 -0.121) 2.349 6.869 ( -7.805 -5.208 1.586) 9.516 6.908 ( -0.576 1.734 -0.472) 1.888 7.636 ( 0.050 0.368 -0.045) 0.374 7.652 ( -0.557 0.136 -0.185) 0.602 ======================= Grid point 2 (3/39) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 8.950 -5.761 1.731) 10.784 0.534 ( 8.334 -5.846 -1.227) 10.254 0.624 ( -0.532 -1.097 0.672) 1.392 0.750 ( -1.110 1.435 0.336) 1.845 0.801 ( -3.095 2.399 -0.569) 3.957 0.885 ( 4.877 -3.643 1.578) 6.289 1.018 ( 0.129 -1.049 -1.569) 1.892 1.046 ( 0.946 1.416 0.473) 1.767 1.106 ( -2.363 -4.814 0.244) 5.368 1.133 ( 0.807 1.313 -1.008) 1.841 1.164 ( -1.683 1.308 -0.179) 2.139 1.196 ( -1.643 3.464 0.900) 3.938 1.329 ( 2.446 1.821 -2.789) 4.132 1.352 ( -5.044 0.295 2.767) 5.761 1.395 ( -1.027 0.369 3.874) 4.025 1.414 ( -0.782 3.059 0.484) 3.195 1.544 ( 0.148 0.628 -0.795) 1.024 1.569 ( -0.877 -0.250 0.476) 1.029 1.581 ( 0.033 0.719 0.536) 0.897 1.629 ( -1.501 -3.375 -0.233) 3.701 1.663 ( 0.238 1.001 -0.408) 1.106 1.706 ( 2.139 1.267 1.696) 3.010 1.737 ( -0.673 1.357 0.340) 1.552 1.767 ( -2.689 1.221 -2.184) 3.673 1.838 ( -0.500 -1.244 -0.582) 1.462 1.857 ( -0.062 -1.037 -1.038) 1.469 1.910 ( 1.032 -0.647 -1.063) 1.617 1.925 ( -0.048 -0.322 0.577) 0.663 2.004 ( 1.520 -1.440 0.158) 2.099 2.052 ( 3.602 -0.575 -0.765) 3.727 2.070 ( 0.223 -2.127 -2.718) 3.458 2.090 ( -2.338 -0.545 -0.191) 2.408 2.145 ( 0.228 0.615 0.312) 0.727 2.182 ( -0.077 1.909 1.481) 2.417 2.194 ( -0.765 -1.062 -1.113) 1.718 2.263 ( -0.891 -2.719 0.662) 2.937 2.277 ( 2.030 1.861 0.163) 2.759 2.353 ( 0.551 1.288 0.799) 1.613 2.404 ( 0.850 -0.845 0.177) 1.212 2.419 ( -0.361 0.250 -1.130) 1.212 2.441 ( 0.868 -1.503 0.778) 1.902 2.490 ( 1.221 -1.307 -0.654) 1.905 2.523 ( -0.575 -0.748 2.662) 2.825 2.567 ( -0.190 -1.671 1.435) 2.211 2.583 ( 1.074 0.493 -0.131) 1.189 2.614 ( -2.475 2.343 -1.570) 3.752 2.638 ( -0.276 4.087 -2.176) 4.638 2.730 ( -0.513 1.581 0.764) 1.829 2.771 ( 0.579 1.310 1.585) 2.137 2.803 ( 0.052 -0.331 -0.819) 0.884 2.854 ( 1.893 -2.205 0.471) 2.944 2.908 ( -1.955 -0.046 -0.698) 2.076 3.049 ( 0.319 -1.541 0.672) 1.712 3.075 ( -0.112 0.726 -1.257) 1.456 3.134 ( -0.264 -1.349 0.163) 1.385 3.173 ( -0.231 -1.380 0.558) 1.506 3.216 ( -0.290 0.598 -1.429) 1.576 3.279 ( 0.081 -0.768 0.438) 0.888 3.341 ( 1.475 -1.811 -1.223) 2.636 3.387 ( -1.605 1.768 3.272) 4.051 3.570 ( 1.689 0.744 0.697) 1.973 3.578 ( -0.252 0.144 0.016) 0.291 3.627 ( -0.406 0.559 -1.166) 1.355 3.671 ( -2.260 -0.058 1.694) 2.825 3.748 ( 1.377 -0.824 -0.515) 1.686 3.771 ( -0.958 -0.156 0.309) 1.019 3.813 ( 0.819 1.180 -1.725) 2.245 3.851 ( -0.467 -0.154 1.151) 1.252 3.933 ( -0.655 -1.548 -0.418) 1.732 3.971 ( 0.950 0.986 -0.182) 1.381 4.215 ( 2.170 0.824 -2.422) 3.355 4.290 ( -2.083 0.658 0.520) 2.246 4.744 ( -0.589 -2.728 -0.306) 2.807 4.808 ( 2.146 3.678 -1.027) 4.381 6.435 ( -0.410 0.433 -0.036) 0.598 6.543 ( -0.207 -0.466 -0.123) 0.524 6.554 ( 0.036 -0.094 0.820) 0.826 6.601 ( -0.085 -0.653 0.071) 0.662 6.709 ( 0.915 -1.905 1.018) 2.346 6.776 ( -1.366 2.827 -0.529) 3.184 6.850 ( -2.158 -0.849 0.216) 2.329 6.879 ( -0.366 0.901 -0.253) 1.005 7.631 ( 0.031 0.277 -0.022) 0.280 7.644 ( -0.327 0.021 -0.118) 0.348 ======================= Grid point 6 (4/39) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 14.691 -0.000 4.263) 15.297 0.409 ( 15.003 -0.000 5.180) 15.873 0.573 ( 8.882 -0.000 1.700) 9.043 0.699 ( 22.277 -0.000 -2.933) 22.469 0.793 ( -0.721 0.000 -1.823) 1.960 0.891 ( -8.265 0.000 2.972) 8.783 1.017 ( -4.296 0.000 0.239) 4.303 1.057 ( -0.612 0.000 -1.711) 1.817 1.090 ( -5.644 0.000 -3.837) 6.825 1.139 ( -1.292 0.000 0.753) 1.496 1.192 ( 5.708 -0.000 1.315) 5.857 1.262 ( -6.222 0.000 4.093) 7.448 1.352 ( 0.331 -0.000 -2.856) 2.875 1.364 ( -7.825 0.000 3.258) 8.476 1.453 ( -1.877 0.000 3.900) 4.328 1.492 ( 0.045 -0.000 1.255) 1.256 1.522 ( -4.342 0.000 3.100) 5.335 1.573 ( -6.221 0.000 -0.784) 6.271 1.578 ( -0.619 0.000 -0.196) 0.649 1.644 ( 1.699 -0.000 1.011) 1.977 1.669 ( 0.218 -0.000 0.836) 0.864 1.670 ( 3.480 -0.000 6.136) 7.054 1.718 ( -2.073 0.000 -1.894) 2.808 1.790 ( 0.821 -0.000 -2.819) 2.936 1.822 ( -3.565 0.000 -1.280) 3.787 1.845 ( 0.328 -0.000 -2.780) 2.800 1.881 ( 2.860 -0.000 -4.103) 5.002 1.937 ( 1.318 -0.000 0.570) 1.436 1.974 ( 4.393 -0.000 -3.928) 5.893 2.032 ( 1.552 -0.000 0.016) 1.552 2.047 ( 1.413 -0.000 -1.452) 2.026 2.078 ( -0.350 0.000 -2.790) 2.812 2.109 ( 1.560 -0.000 1.326) 2.047 2.174 ( 0.566 -0.000 2.089) 2.164 2.217 ( -0.560 0.000 -1.341) 1.453 2.261 ( 3.010 -0.000 1.642) 3.429 2.284 ( 2.849 -0.000 2.032) 3.499 2.354 ( 0.946 -0.000 1.589) 1.849 2.362 ( 2.957 -0.000 1.998) 3.568 2.422 ( 0.228 -0.000 -3.592) 3.599 2.425 ( -0.792 0.000 0.956) 1.241 2.456 ( 0.917 -0.000 1.485) 1.745 2.527 ( -0.790 0.000 2.740) 2.852 2.539 ( -1.758 0.000 -0.310) 1.785 2.611 ( -0.542 0.000 -0.079) 0.548 2.634 ( -0.732 0.000 -0.384) 0.827 2.701 ( -1.035 0.000 0.440) 1.125 2.783 ( 2.266 -0.000 -1.054) 2.499 2.806 ( 1.442 -0.000 -0.711) 1.608 2.831 ( -0.403 0.000 0.371) 0.547 2.839 ( -1.177 0.000 -0.388) 1.239 2.885 ( 3.239 -0.000 0.083) 3.240 3.037 ( -3.404 0.000 -0.648) 3.465 3.073 ( -0.414 0.000 -5.075) 5.092 3.103 ( -0.949 0.000 0.517) 1.081 3.146 ( 0.607 -0.000 -1.207) 1.351 3.199 ( 2.063 -0.000 0.782) 2.206 3.241 ( 0.577 -0.000 2.973) 3.028 3.300 ( -0.094 0.000 -0.070) 0.117 3.402 ( -4.184 0.000 4.755) 6.334 3.590 ( -1.042 0.000 0.637) 1.222 3.590 ( 2.034 -0.000 2.618) 3.315 3.639 ( -1.154 0.000 -0.352) 1.207 3.659 ( -3.763 0.000 1.834) 4.186 3.722 ( -0.015 0.000 0.856) 0.856 3.770 ( 0.360 -0.000 -3.197) 3.218 3.819 ( -0.267 0.000 -0.118) 0.292 3.851 ( -0.152 0.000 -0.309) 0.344 3.895 ( 1.677 -0.000 -1.195) 2.059 4.004 ( 1.927 -0.000 -0.218) 1.939 4.254 ( 0.363 -0.000 -7.831) 7.840 4.302 ( -3.511 0.000 0.303) 3.524 4.691 ( 0.079 -0.000 -1.103) 1.105 4.943 ( 0.849 -0.000 -7.781) 7.828 6.454 ( -2.151 0.000 1.170) 2.449 6.503 ( 1.178 -0.000 0.276) 1.210 6.555 ( 0.163 -0.000 2.565) 2.570 6.582 ( -0.060 0.000 1.101) 1.103 6.702 ( -1.397 0.000 5.134) 5.321 6.738 ( -0.383 0.000 -1.154) 1.215 6.828 ( -1.978 0.000 -0.442) 2.027 6.922 ( -0.321 0.000 -0.432) 0.538 7.640 ( 0.095 -0.000 -0.136) 0.166 7.641 ( -1.074 0.000 -0.345) 1.128 ======================= Grid point 7 (5/39) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 10.960 -0.444 4.178) 11.737 0.622 ( 9.969 0.032 0.810) 10.002 0.676 ( 6.650 1.066 1.612) 6.925 0.733 ( -3.764 1.685 2.686) 4.922 0.806 ( -1.564 1.410 -1.257) 2.452 0.935 ( 2.059 2.419 -4.987) 5.913 0.995 ( -4.040 -3.899 0.369) 5.626 1.032 ( 8.094 -1.542 -1.488) 8.373 1.048 ( -1.508 -1.164 -1.184) 2.242 1.120 ( -2.159 0.772 0.946) 2.480 1.188 ( -4.303 -0.039 3.188) 5.355 1.244 ( 4.657 2.268 1.071) 5.289 1.261 ( -6.763 0.352 3.644) 7.690 1.370 ( 1.628 0.172 -3.528) 3.890 1.412 ( -0.651 1.889 2.882) 3.507 1.435 ( -3.822 2.323 0.296) 4.482 1.507 ( -3.809 -2.216 -1.993) 4.836 1.532 ( -1.527 -3.650 0.874) 4.052 1.564 ( -0.084 0.364 0.228) 0.438 1.623 ( -0.009 2.037 1.406) 2.476 1.686 ( 0.714 -0.105 -1.022) 1.251 1.711 ( -3.033 -2.095 3.029) 4.771 1.726 ( 1.940 -0.703 3.257) 3.855 1.770 ( -2.139 2.339 -1.915) 3.703 1.799 ( 1.525 -0.388 -2.555) 3.001 1.872 ( 2.044 -1.135 -1.788) 2.943 1.890 ( -0.249 -0.931 -1.464) 1.753 1.947 ( 1.509 1.282 0.831) 2.147 2.027 ( 0.829 1.556 -1.729) 2.469 2.032 ( 1.143 -2.249 -3.467) 4.287 2.075 ( 1.104 -0.583 -0.210) 1.266 2.090 ( 2.089 -0.185 -2.533) 3.289 2.155 ( 1.167 -1.101 2.191) 2.715 2.171 ( 1.563 0.392 0.070) 1.612 2.223 ( -0.860 -0.794 -0.493) 1.270 2.257 ( 1.471 3.926 0.958) 4.301 2.320 ( 2.632 -0.225 1.144) 2.878 2.382 ( -0.836 0.773 -0.302) 1.178 2.387 ( -1.150 -2.742 2.322) 3.772 2.419 ( 0.005 -0.016 -1.416) 1.416 2.434 ( 2.614 -0.234 -0.693) 2.715 2.473 ( 1.118 -0.251 1.611) 1.977 2.523 ( -0.040 -0.148 4.147) 4.149 2.536 ( 0.057 -1.100 0.412) 1.176 2.587 ( -4.534 1.407 -1.941) 5.129 2.609 ( 0.196 0.300 0.396) 0.534 2.679 ( -1.047 0.878 -1.981) 2.407 2.729 ( -2.728 4.449 -0.049) 5.219 2.778 ( -1.499 0.475 -0.260) 1.594 2.829 ( 0.237 1.155 0.708) 1.375 2.896 ( 5.326 0.969 -1.822) 5.711 2.926 ( 4.369 -0.128 0.496) 4.399 3.033 ( -0.712 -1.608 -1.507) 2.316 3.068 ( 0.996 -1.370 -2.036) 2.649 3.114 ( 0.178 -1.786 0.363) 1.831 3.152 ( 0.248 -0.908 -0.691) 1.168 3.219 ( 0.526 0.489 -0.505) 0.878 3.247 ( -2.103 -1.539 2.468) 3.590 3.308 ( -1.477 -2.390 -0.414) 2.840 3.362 ( -3.453 -0.348 3.066) 4.631 3.573 ( -1.159 0.464 0.615) 1.392 3.599 ( -1.948 0.621 1.162) 2.352 3.616 ( 0.785 -0.082 1.889) 2.047 3.650 ( 0.102 -0.846 -1.203) 1.474 3.735 ( -0.115 -1.171 1.859) 2.200 3.764 ( -0.506 0.124 -0.875) 1.018 3.824 ( -0.623 -1.035 -0.520) 1.316 3.840 ( 0.190 1.325 -0.974) 1.656 3.906 ( -0.688 -0.701 -0.043) 0.983 4.021 ( 2.409 1.483 -0.312) 2.846 4.233 ( -1.344 1.388 -2.173) 2.907 4.270 ( -0.941 -0.737 -1.069) 1.604 4.702 ( -0.199 -1.573 -0.767) 1.761 4.904 ( 1.123 4.662 -2.651) 5.479 6.427 ( -1.493 -0.003 0.159) 1.501 6.527 ( 0.611 -0.914 -0.406) 1.172 6.556 ( -0.087 0.216 1.940) 1.954 6.598 ( 0.615 -1.256 1.556) 2.092 6.696 ( 0.108 -0.856 1.455) 1.691 6.759 ( -1.993 -3.067 -0.927) 3.773 6.787 ( -2.177 1.524 -0.175) 2.663 6.913 ( 0.478 0.734 -0.365) 0.949 7.627 ( -0.863 -0.038 -0.285) 0.910 7.642 ( 0.103 -0.067 -0.100) 0.159 ======================= Grid point 8 (6/39) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( -5.670 9.194 0.338) 10.807 0.622 ( -0.334 10.769 0.358) 10.780 0.685 ( 4.442 -0.372 3.271) 5.529 0.761 ( 0.533 4.791 -2.647) 5.499 0.813 ( 1.404 0.440 1.408) 2.036 0.906 ( 2.640 -0.232 -2.559) 3.684 0.999 ( -2.458 -0.598 -0.477) 2.574 1.055 ( 0.518 -4.364 -0.684) 4.447 1.079 ( -0.190 -1.132 0.156) 1.158 1.110 ( -1.035 0.955 0.721) 1.583 1.165 ( -1.727 -1.023 1.295) 2.389 1.231 ( -4.490 -3.871 3.452) 6.860 1.260 ( 4.461 4.003 0.644) 6.028 1.378 ( -1.523 -1.164 -2.629) 3.254 1.386 ( 1.182 1.005 -1.035) 1.865 1.428 ( 3.973 -0.811 -0.748) 4.124 1.512 ( -0.771 -2.203 -1.741) 2.912 1.565 ( -0.700 -2.166 0.639) 2.364 1.581 ( 0.760 -0.657 0.614) 1.177 1.615 ( -0.212 -0.589 -1.076) 1.245 1.674 ( -2.054 0.688 -0.957) 2.368 1.705 ( 1.333 0.208 0.633) 1.490 1.724 ( 0.477 -0.370 -0.066) 0.607 1.774 ( 1.335 -1.642 5.561) 5.950 1.816 ( -0.101 -0.544 -1.617) 1.709 1.882 ( -0.724 -0.904 -0.177) 1.171 1.912 ( -0.712 0.333 -0.269) 0.831 1.938 ( 0.832 0.755 0.178) 1.137 2.012 ( 0.832 1.799 -2.254) 3.001 2.054 ( 0.447 1.726 -1.179) 2.137 2.083 ( 0.472 -1.491 -0.949) 1.829 2.106 ( 0.182 1.047 0.109) 1.069 2.140 ( -1.924 0.967 2.141) 3.037 2.209 ( -1.459 -1.737 -0.093) 2.270 2.217 ( 2.172 1.159 0.237) 2.474 2.234 ( 3.512 1.731 0.983) 4.037 2.336 ( 0.805 3.422 0.185) 3.520 2.344 ( -0.596 0.832 -0.957) 1.401 2.399 ( -1.530 -0.359 2.284) 2.772 2.425 ( -0.051 -0.011 -2.452) 2.453 2.456 ( -0.355 2.491 0.379) 2.544 2.475 ( 0.238 -2.557 0.107) 2.570 2.498 ( -1.692 0.746 0.421) 1.897 2.558 ( 0.084 -1.213 -0.923) 1.527 2.580 ( 0.344 -2.885 2.469) 3.813 2.604 ( -2.082 2.808 -1.787) 3.926 2.617 ( 0.818 0.179 1.085) 1.370 2.686 ( -1.716 -2.203 -0.735) 2.887 2.755 ( -0.807 0.135 -0.339) 0.886 2.817 ( 0.202 1.096 0.646) 1.288 2.895 ( 1.046 3.295 -0.592) 3.507 2.988 ( 6.102 2.128 -1.023) 6.543 3.053 ( 0.072 -1.869 -0.705) 1.999 3.088 ( 1.260 2.311 -1.322) 2.945 3.140 ( -0.363 -1.342 1.424) 1.989 3.192 ( 1.793 -1.217 -0.481) 2.220 3.203 ( -0.196 -0.395 0.482) 0.653 3.256 ( -1.500 -2.671 0.989) 3.219 3.325 ( -2.945 -3.487 -1.783) 4.900 3.333 ( -2.283 -0.147 1.549) 2.763 3.556 ( -0.680 0.161 0.450) 0.831 3.568 ( -1.361 0.698 0.030) 1.530 3.635 ( 1.269 -0.047 1.094) 1.676 3.678 ( 1.307 -2.188 -1.486) 2.951 3.732 ( -1.727 0.442 0.713) 1.920 3.768 ( -0.036 -1.125 0.720) 1.336 3.816 ( -0.004 1.746 0.427) 1.797 3.834 ( -0.525 -1.278 -1.162) 1.805 3.909 ( -1.082 -1.667 0.522) 2.055 4.018 ( 1.972 2.582 -0.415) 3.275 4.187 ( -2.069 1.194 0.333) 2.412 4.292 ( 0.965 -1.705 -0.747) 2.097 4.725 ( -0.600 -2.154 -0.155) 2.241 4.838 ( 0.515 5.236 -0.384) 5.276 6.423 ( -0.412 -1.082 0.083) 1.161 6.542 ( 0.454 -0.333 -0.698) 0.897 6.554 ( -0.363 0.019 0.648) 0.743 6.622 ( 1.047 0.224 1.295) 1.681 6.719 ( -0.465 0.441 -0.778) 1.008 6.747 ( -0.223 -1.579 0.020) 1.595 6.787 ( -1.516 -3.842 0.118) 4.132 6.923 ( 1.854 -0.252 -0.041) 1.872 7.622 ( -0.362 -0.436 -0.112) 0.578 7.645 ( 0.176 -0.211 0.017) 0.276 ======================= Grid point 9 (7/39) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( -0.000 10.753 0.000) 10.753 0.430 ( -0.000 13.695 0.000) 13.695 0.605 ( -0.000 13.944 0.000) 13.944 0.707 ( -0.000 9.277 0.000) 9.277 0.741 ( 0.000 -2.587 -0.000) 2.587 0.959 ( 0.000 -3.540 -0.000) 3.540 1.016 ( 0.000 -1.045 -0.000) 1.045 1.047 ( -0.000 1.180 0.000) 1.180 1.118 ( 0.000 -0.948 -0.000) 0.948 1.167 ( 0.000 -2.824 -0.000) 2.824 1.182 ( 0.000 -6.000 -0.000) 6.000 1.197 ( -0.000 4.854 0.000) 4.854 1.296 ( 0.000 -7.538 -0.000) 7.538 1.394 ( -0.000 0.244 0.000) 0.244 1.401 ( 0.000 -2.701 -0.000) 2.701 1.471 ( 0.000 -0.794 -0.000) 0.794 1.535 ( 0.000 -1.731 -0.000) 1.731 1.577 ( -0.000 0.570 0.000) 0.570 1.589 ( -0.000 0.743 0.000) 0.743 1.623 ( 0.000 -3.464 -0.000) 3.464 1.657 ( 0.000 -0.186 -0.000) 0.186 1.701 ( -0.000 2.699 0.000) 2.699 1.785 ( 0.000 -3.134 -0.000) 3.134 1.804 ( 0.000 -1.020 -0.000) 1.020 1.830 ( 0.000 -2.303 -0.000) 2.303 1.866 ( -0.000 2.276 0.000) 2.276 1.883 ( -0.000 1.419 0.000) 1.419 1.939 ( -0.000 0.261 0.000) 0.261 1.973 ( -0.000 5.231 0.000) 5.231 2.024 ( -0.000 2.022 0.000) 2.022 2.040 ( -0.000 2.111 0.000) 2.111 2.124 ( -0.000 0.406 0.000) 0.406 2.136 ( 0.000 -1.851 -0.000) 1.851 2.201 ( -0.000 0.818 0.000) 0.818 2.221 ( -0.000 0.202 0.000) 0.202 2.271 ( -0.000 2.045 0.000) 2.045 2.288 ( -0.000 3.218 0.000) 3.218 2.300 ( 0.000 -1.733 -0.000) 1.733 2.395 ( -0.000 4.206 0.000) 4.206 2.407 ( 0.000 -2.346 -0.000) 2.346 2.436 ( 0.000 -0.520 -0.000) 0.520 2.464 ( -0.000 0.987 0.000) 0.987 2.535 ( -0.000 1.172 0.000) 1.172 2.542 ( 0.000 -4.208 -0.000) 4.208 2.590 ( 0.000 -1.484 -0.000) 1.484 2.619 ( 0.000 -1.193 -0.000) 1.193 2.668 ( 0.000 -4.841 -0.000) 4.841 2.702 ( 0.000 -0.200 -0.000) 0.200 2.773 ( 0.000 -3.562 -0.000) 3.562 2.806 ( -0.000 0.474 0.000) 0.474 2.834 ( -0.000 5.164 0.000) 5.164 2.991 ( -0.000 3.125 0.000) 3.125 3.041 ( -0.000 3.847 0.000) 3.847 3.079 ( 0.000 -1.481 -0.000) 1.481 3.140 ( -0.000 0.711 0.000) 0.711 3.174 ( -0.000 1.789 0.000) 1.789 3.254 ( 0.000 -0.044 -0.000) 0.044 3.306 ( 0.000 -3.588 -0.000) 3.588 3.311 ( -0.000 0.745 0.000) 0.745 3.324 ( 0.000 -1.741 -0.000) 1.741 3.543 ( -0.000 0.770 0.000) 0.770 3.565 ( 0.000 -1.510 -0.000) 1.510 3.645 ( 0.000 -0.031 -0.000) 0.031 3.699 ( -0.000 1.704 0.000) 1.704 3.741 ( 0.000 -4.036 -0.000) 4.036 3.786 ( 0.000 -1.535 -0.000) 1.535 3.787 ( -0.000 1.924 0.000) 1.924 3.844 ( 0.000 -0.567 -0.000) 0.567 3.935 ( 0.000 -2.543 -0.000) 2.543 3.992 ( -0.000 2.831 0.000) 2.831 4.153 ( -0.000 1.112 0.000) 1.112 4.326 ( 0.000 -1.747 -0.000) 1.747 4.749 ( 0.000 -1.762 -0.000) 1.762 4.767 ( -0.000 4.330 0.000) 4.330 6.441 ( 0.000 -1.301 -0.000) 1.301 6.549 ( 0.000 -0.034 -0.000) 0.034 6.550 ( 0.000 -0.035 -0.000) 0.035 6.614 ( -0.000 1.671 0.000) 1.671 6.688 ( -0.000 1.762 0.000) 1.762 6.797 ( 0.000 -3.398 -0.000) 3.398 6.843 ( 0.000 -4.624 -0.000) 4.624 6.953 ( 0.000 -1.010 -0.000) 1.010 7.629 ( 0.000 -0.590 -0.000) 0.590 7.651 ( 0.000 -0.326 -0.000) 0.326 ======================= Grid point 12 (8/39) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( -3.700 0.000 3.892) 5.370 0.702 ( 5.185 -0.000 2.742) 5.865 0.754 ( 9.575 -0.000 1.013) 9.628 0.787 ( 2.308 -0.000 -1.289) 2.643 0.811 ( 9.144 -0.000 -1.104) 9.210 0.911 ( -3.955 0.000 -0.459) 3.981 0.954 ( -1.163 0.000 -2.516) 2.772 0.990 ( -3.698 0.000 -1.020) 3.836 1.106 ( -3.635 0.000 1.010) 3.773 1.131 ( -2.052 0.000 2.431) 3.181 1.136 ( -7.231 0.000 1.633) 7.413 1.186 ( 9.455 -0.000 -0.757) 9.485 1.341 ( 0.787 -0.000 2.721) 2.833 1.390 ( 1.183 -0.000 -3.066) 3.287 1.391 ( -1.803 0.000 -1.565) 2.388 1.412 ( -3.454 0.000 -1.628) 3.818 1.437 ( 1.337 -0.000 0.374) 1.389 1.483 ( -1.344 0.000 1.153) 1.771 1.567 ( -0.482 0.000 0.999) 1.109 1.636 ( -1.501 0.000 1.234) 1.943 1.663 ( -1.969 0.000 -2.142) 2.910 1.676 ( 0.391 -0.000 4.672) 4.688 1.754 ( 1.349 -0.000 -0.448) 1.422 1.786 ( 1.534 -0.000 -0.231) 1.551 1.827 ( 2.414 -0.000 -0.919) 2.583 1.868 ( -0.039 0.000 -1.557) 1.558 1.887 ( -0.633 0.000 -0.652) 0.908 1.960 ( -0.507 0.000 1.808) 1.877 2.007 ( -0.231 0.000 -2.247) 2.259 2.053 ( 0.283 -0.000 -1.886) 1.907 2.096 ( 2.013 -0.000 0.575) 2.094 2.106 ( 1.493 -0.000 -1.955) 2.460 2.163 ( -1.221 0.000 1.882) 2.244 2.175 ( 0.690 -0.000 0.786) 1.046 2.249 ( 4.286 -0.000 -4.218) 6.013 2.318 ( 0.826 -0.000 0.635) 1.042 2.329 ( -1.506 0.000 1.531) 2.148 2.356 ( 3.319 -0.000 2.256) 4.013 2.369 ( -1.395 0.000 -1.320) 1.921 2.438 ( 0.776 -0.000 2.577) 2.692 2.440 ( 0.886 -0.000 -0.807) 1.198 2.490 ( 0.524 -0.000 0.183) 0.555 2.521 ( -7.141 0.000 -1.427) 7.282 2.536 ( 0.650 -0.000 1.765) 1.881 2.540 ( 1.424 -0.000 1.601) 2.143 2.615 ( 0.873 -0.000 -0.242) 0.906 2.653 ( -1.928 0.000 -1.317) 2.335 2.761 ( -1.397 0.000 0.014) 1.397 2.786 ( -1.605 0.000 -1.068) 1.928 2.813 ( 1.105 -0.000 0.351) 1.159 2.957 ( 0.994 -0.000 0.658) 1.192 3.007 ( 3.739 -0.000 -0.635) 3.793 3.013 ( 6.228 -0.000 -2.964) 6.897 3.055 ( -0.254 0.000 -1.014) 1.045 3.093 ( 0.999 -0.000 -1.744) 2.010 3.152 ( 0.079 -0.000 -0.671) 0.676 3.197 ( -4.752 0.000 5.716) 7.433 3.236 ( 0.504 -0.000 0.228) 0.554 3.252 ( -3.138 0.000 -1.715) 3.576 3.323 ( -2.450 0.000 1.680) 2.970 3.548 ( -2.209 0.000 1.475) 2.656 3.590 ( -0.208 0.000 0.182) 0.276 3.638 ( 1.155 -0.000 1.156) 1.634 3.642 ( 0.192 -0.000 -1.028) 1.046 3.726 ( -0.351 0.000 0.912) 0.977 3.761 ( 0.054 -0.000 0.207) 0.214 3.811 ( -0.448 0.000 -0.593) 0.744 3.852 ( 0.287 -0.000 -1.000) 1.041 3.885 ( -1.448 0.000 0.410) 1.505 4.059 ( 1.662 -0.000 -0.095) 1.665 4.234 ( -1.290 0.000 -0.371) 1.342 4.241 ( -0.200 0.000 -1.650) 1.662 4.689 ( -0.023 0.000 -0.494) 0.495 4.942 ( 0.152 -0.000 -1.626) 1.633 6.405 ( -1.359 0.000 -0.105) 1.363 6.533 ( 0.811 -0.000 0.081) 0.815 6.567 ( 0.208 -0.000 1.935) 1.946 6.583 ( -0.065 0.000 0.573) 0.577 6.686 ( -0.453 0.000 1.130) 1.218 6.733 ( 0.511 -0.000 -0.838) 0.982 6.770 ( -2.152 0.000 -0.456) 2.200 6.916 ( -0.059 0.000 -0.280) 0.286 7.616 ( -0.629 0.000 -0.201) 0.660 7.642 ( 0.072 -0.000 -0.092) 0.117 ======================= Grid point 13 (9/39) ======================= q-point: (-0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( -0.000 7.985 0.000) 7.985 0.714 ( -0.000 1.103 0.000) 1.103 0.776 ( -0.000 8.142 0.000) 8.142 0.832 ( -0.000 0.976 0.000) 0.976 0.894 ( -0.000 6.250 0.000) 6.250 0.907 ( 0.000 -4.857 -0.000) 4.857 0.910 ( 0.000 -3.479 -0.000) 3.479 0.978 ( 0.000 -2.316 -0.000) 2.316 1.080 ( 0.000 -1.364 -0.000) 1.364 1.095 ( 0.000 -2.687 -0.000) 2.687 1.144 ( 0.000 -2.678 -0.000) 2.678 1.191 ( -0.000 6.427 0.000) 6.427 1.331 ( 0.000 -1.345 -0.000) 1.345 1.355 ( -0.000 2.560 0.000) 2.560 1.407 ( -0.000 0.012 0.000) 0.012 1.441 ( 0.000 -1.358 -0.000) 1.358 1.471 ( 0.000 -3.148 -0.000) 3.148 1.498 ( 0.000 -3.129 -0.000) 3.129 1.572 ( 0.000 -1.174 -0.000) 1.174 1.636 ( -0.000 0.106 0.000) 0.106 1.645 ( 0.000 -0.348 -0.000) 0.348 1.688 ( 0.000 -1.268 -0.000) 1.268 1.755 ( -0.000 2.345 0.000) 2.345 1.778 ( -0.000 0.619 0.000) 0.619 1.824 ( -0.000 1.221 0.000) 1.221 1.880 ( -0.000 0.426 0.000) 0.426 1.887 ( 0.000 -2.125 -0.000) 2.125 1.948 ( -0.000 0.942 0.000) 0.942 2.013 ( 0.000 -1.162 -0.000) 1.162 2.069 ( 0.000 -1.687 -0.000) 1.687 2.107 ( -0.000 0.948 0.000) 0.948 2.114 ( 0.000 -0.213 -0.000) 0.213 2.135 ( -0.000 3.008 0.000) 3.008 2.181 ( 0.000 -0.822 -0.000) 0.822 2.268 ( -0.000 3.200 0.000) 3.200 2.282 ( -0.000 0.080 0.000) 0.080 2.357 ( -0.000 0.257 0.000) 0.257 2.360 ( 0.000 -1.262 -0.000) 1.262 2.404 ( -0.000 1.687 0.000) 1.687 2.411 ( -0.000 1.686 0.000) 1.686 2.427 ( 0.000 -0.773 -0.000) 0.773 2.487 ( 0.000 -2.659 -0.000) 2.659 2.495 ( -0.000 1.706 0.000) 1.706 2.538 ( 0.000 -1.935 -0.000) 1.935 2.565 ( 0.000 -0.590 -0.000) 0.590 2.628 ( -0.000 0.340 0.000) 0.340 2.641 ( 0.000 -1.228 -0.000) 1.228 2.676 ( -0.000 8.247 0.000) 8.247 2.752 ( -0.000 0.311 0.000) 0.311 2.835 ( -0.000 0.645 0.000) 0.645 2.946 ( -0.000 2.112 0.000) 2.112 3.025 ( 0.000 -1.356 -0.000) 1.356 3.077 ( -0.000 2.406 0.000) 2.406 3.085 ( 0.000 -3.589 -0.000) 3.589 3.139 ( -0.000 1.863 0.000) 1.863 3.148 ( 0.000 -4.675 -0.000) 4.675 3.177 ( 0.000 -4.593 -0.000) 4.593 3.224 ( -0.000 1.694 0.000) 1.694 3.249 ( 0.000 -2.467 -0.000) 2.467 3.313 ( 0.000 -0.659 -0.000) 0.659 3.542 ( 0.000 -0.665 -0.000) 0.665 3.581 ( -0.000 1.105 0.000) 1.105 3.644 ( 0.000 -0.160 -0.000) 0.160 3.655 ( 0.000 -1.198 -0.000) 1.198 3.725 ( 0.000 -0.088 -0.000) 0.088 3.762 ( -0.000 0.000 0.000) 0.000 3.811 ( 0.000 -0.675 -0.000) 0.675 3.843 ( -0.000 1.302 0.000) 1.302 3.882 ( 0.000 -0.886 -0.000) 0.886 4.060 ( -0.000 1.354 0.000) 1.354 4.200 ( -0.000 2.002 0.000) 2.002 4.266 ( 0.000 -2.185 -0.000) 2.185 4.698 ( 0.000 -1.192 -0.000) 1.192 4.912 ( -0.000 3.852 0.000) 3.852 6.403 ( 0.000 -0.908 -0.000) 0.908 6.541 ( 0.000 -0.376 -0.000) 0.376 6.556 ( -0.000 0.757 0.000) 0.757 6.612 ( 0.000 -2.395 -0.000) 2.395 6.699 ( 0.000 -1.929 -0.000) 1.929 6.742 ( -0.000 0.967 0.000) 0.967 6.744 ( 0.000 -0.768 -0.000) 0.768 6.921 ( 0.000 -0.752 -0.000) 0.752 7.614 ( 0.000 -0.301 -0.000) 0.301 7.644 ( 0.000 -0.137 -0.000) 0.137 ======================= Grid point 25 (10/39) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.254 ( 4.363 -0.000 11.773) 12.555 0.355 ( 0.369 -0.000 16.513) 16.517 0.471 ( 1.179 -0.000 11.911) 11.969 0.637 ( -3.037 0.000 15.545) 15.839 0.822 ( -2.490 0.000 1.194) 2.761 0.962 ( 2.297 -0.000 -3.198) 3.937 1.077 ( 0.568 -0.000 -1.735) 1.825 1.100 ( -2.008 0.000 1.437) 2.469 1.102 ( -0.544 0.000 -1.215) 1.332 1.132 ( 4.057 -0.000 1.759) 4.422 1.185 ( -3.922 0.000 -2.054) 4.428 1.296 ( 3.547 -0.000 -4.170) 5.475 1.374 ( 1.451 -0.000 -1.573) 2.140 1.404 ( 0.931 -0.000 -5.083) 5.167 1.450 ( 2.060 -0.000 -4.419) 4.875 1.486 ( 1.762 -0.000 0.509) 1.834 1.544 ( 2.653 -0.000 -1.494) 3.044 1.558 ( 2.702 -0.000 0.842) 2.830 1.608 ( 2.390 -0.000 2.055) 3.152 1.641 ( -0.576 0.000 0.754) 0.949 1.663 ( 2.165 -0.000 -0.096) 2.167 1.665 ( -3.765 0.000 1.432) 4.028 1.773 ( 2.342 -0.000 -0.384) 2.374 1.794 ( -1.062 0.000 0.795) 1.327 1.863 ( -1.268 0.000 -0.404) 1.331 1.879 ( -0.022 0.000 -3.004) 3.004 1.887 ( -3.500 0.000 0.258) 3.510 1.897 ( -5.520 0.000 3.778) 6.689 1.947 ( 1.117 -0.000 -0.103) 1.122 1.994 ( -1.362 0.000 -3.307) 3.576 2.034 ( -2.943 0.000 3.757) 4.773 2.068 ( 0.668 -0.000 0.532) 0.854 2.144 ( 0.572 -0.000 -1.330) 1.448 2.167 ( -2.483 0.000 -0.588) 2.551 2.196 ( 3.174 -0.000 -0.088) 3.175 2.214 ( 4.555 -0.000 0.331) 4.567 2.253 ( -1.066 0.000 0.926) 1.412 2.312 ( 0.995 -0.000 1.570) 1.859 2.340 ( -0.083 0.000 2.232) 2.233 2.417 ( 0.956 -0.000 -1.369) 1.670 2.438 ( -2.208 0.000 -1.204) 2.515 2.450 ( 1.935 -0.000 -0.156) 1.941 2.542 ( 1.779 -0.000 0.627) 1.886 2.548 ( 1.840 -0.000 -3.776) 4.201 2.591 ( -0.166 0.000 -1.025) 1.038 2.630 ( -1.187 0.000 -2.794) 3.036 2.666 ( 0.994 -0.000 0.219) 1.018 2.684 ( 1.712 -0.000 0.265) 1.733 2.776 ( 0.064 -0.000 -0.887) 0.889 2.865 ( 0.896 -0.000 0.288) 0.942 2.894 ( -1.138 0.000 -0.366) 1.196 2.911 ( -0.707 0.000 -1.822) 1.954 3.027 ( -8.255 0.000 2.713) 8.689 3.105 ( -1.849 0.000 -1.791) 2.575 3.112 ( -0.148 0.000 0.852) 0.865 3.142 ( -1.334 0.000 0.199) 1.349 3.151 ( 1.218 -0.000 -0.146) 1.226 3.192 ( 4.062 -0.000 -0.009) 4.062 3.341 ( -0.189 0.000 3.277) 3.282 3.386 ( 4.520 -0.000 0.078) 4.521 3.558 ( 1.314 -0.000 1.911) 2.319 3.622 ( 0.762 -0.000 0.722) 1.049 3.667 ( -1.642 0.000 2.662) 3.128 3.703 ( 4.285 -0.000 -2.917) 5.183 3.706 ( 0.979 -0.000 -3.001) 3.157 3.775 ( -0.406 0.000 0.471) 0.622 3.831 ( -3.227 0.000 0.180) 3.232 3.854 ( -2.782 0.000 0.502) 2.827 3.899 ( 0.179 -0.000 2.519) 2.525 3.973 ( -0.252 0.000 -0.666) 0.712 4.250 ( -10.083 0.000 0.073) 10.083 4.330 ( 0.821 -0.000 -2.042) 2.201 4.720 ( -1.496 0.000 2.263) 2.712 4.791 ( -2.092 0.000 0.069) 2.093 6.466 ( 1.118 -0.000 -1.089) 1.561 6.513 ( -1.432 0.000 -1.493) 2.069 6.586 ( 0.894 -0.000 0.544) 1.046 6.590 ( 1.321 -0.000 3.144) 3.410 6.714 ( -0.460 0.000 -2.587) 2.627 6.788 ( 5.012 -0.000 -1.762) 5.313 6.859 ( -0.648 0.000 0.176) 0.671 6.913 ( 0.271 -0.000 -1.312) 1.339 7.651 ( -0.128 0.000 0.982) 0.991 7.666 ( -0.406 0.000 0.661) 0.776 ======================= Grid point 26 (11/39) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 7.009 -4.994 9.106) 12.529 0.465 ( 4.959 -4.481 12.040) 13.771 0.586 ( 4.961 -4.628 4.894) 8.365 0.726 ( 6.495 -4.358 11.413) 13.835 0.791 ( -0.749 -0.486 2.754) 2.895 0.973 ( 0.803 1.095 -4.288) 4.498 1.035 ( -3.888 2.300 3.390) 5.648 1.070 ( -3.947 0.648 -3.761) 5.490 1.103 ( -0.200 -2.645 0.006) 2.652 1.124 ( 2.154 1.697 1.751) 3.253 1.190 ( -0.113 -0.483 2.016) 2.076 1.287 ( 0.621 4.495 -1.694) 4.844 1.339 ( -1.158 4.198 -1.814) 4.718 1.412 ( 0.258 0.683 -2.261) 2.376 1.456 ( 1.745 -0.222 -2.222) 2.834 1.505 ( 1.154 3.774 0.167) 3.950 1.542 ( 0.968 -3.398 -2.508) 4.333 1.591 ( -3.717 0.222 3.467) 5.088 1.599 ( -0.489 1.817 0.632) 1.984 1.614 ( 1.647 1.294 -0.651) 2.193 1.647 ( 0.601 0.336 -2.379) 2.477 1.679 ( 0.318 -0.673 1.442) 1.623 1.743 ( -4.493 1.647 -2.343) 5.328 1.795 ( -3.230 -0.185 0.147) 3.239 1.808 ( -3.125 -0.190 -0.213) 3.138 1.853 ( 1.462 -0.823 0.011) 1.677 1.903 ( 1.397 -2.753 2.524) 3.988 1.937 ( 2.776 -1.477 -1.182) 3.359 1.954 ( -2.444 -2.018 3.863) 4.997 1.987 ( 0.858 0.571 -1.028) 1.456 2.006 ( -1.848 -1.291 -0.976) 2.456 2.067 ( -1.127 0.714 0.492) 1.422 2.136 ( -0.467 -1.827 -1.470) 2.391 2.161 ( 0.001 -0.556 -0.719) 0.909 2.223 ( -1.690 -0.489 -1.957) 2.632 2.256 ( 1.804 -0.972 1.314) 2.434 2.281 ( 1.938 0.591 1.542) 2.546 2.311 ( 1.709 1.007 -1.663) 2.589 2.359 ( 0.688 -1.430 0.119) 1.592 2.407 ( 0.170 2.364 -1.367) 2.737 2.427 ( -0.189 -1.754 -1.782) 2.507 2.475 ( 0.477 0.188 -0.058) 0.516 2.544 ( 1.140 0.113 0.140) 1.154 2.548 ( 0.595 0.838 -1.051) 1.470 2.587 ( 0.409 0.488 0.255) 0.686 2.612 ( 1.380 1.083 -2.977) 3.456 2.694 ( 0.319 3.023 -0.480) 3.077 2.700 ( 1.274 2.146 -4.151) 4.844 2.772 ( 1.150 0.992 -0.961) 1.797 2.802 ( -0.064 -0.327 1.394) 1.433 2.872 ( -0.503 0.785 1.686) 1.926 2.917 ( -6.008 -4.397 1.594) 7.614 3.011 ( 0.025 -2.675 -0.944) 2.837 3.068 ( -1.826 0.169 -0.904) 2.045 3.124 ( 0.198 -1.022 0.923) 1.391 3.158 ( -0.801 -3.215 0.254) 3.323 3.181 ( 0.922 -0.038 -1.392) 1.671 3.253 ( 2.278 -1.899 -0.137) 2.969 3.348 ( 1.293 0.648 3.132) 3.450 3.443 ( 4.355 1.304 -2.316) 5.102 3.585 ( 2.444 0.318 1.880) 3.100 3.616 ( 0.043 1.816 1.052) 2.099 3.637 ( -2.478 0.477 1.665) 3.023 3.698 ( -0.867 -0.814 0.596) 1.330 3.754 ( 0.463 0.239 -1.766) 1.841 3.778 ( -1.521 -0.533 1.648) 2.305 3.803 ( -0.009 -1.402 -0.969) 1.704 3.831 ( 0.569 -0.177 -0.607) 0.851 3.905 ( -0.948 -0.736 0.543) 1.317 3.961 ( 0.213 1.188 -0.924) 1.520 4.174 ( -1.460 -0.148 2.995) 3.335 4.321 ( -1.048 0.598 -1.414) 1.859 4.723 ( -1.287 -2.310 1.499) 3.040 4.800 ( 2.747 1.184 0.453) 3.025 6.456 ( -0.309 1.563 -0.151) 1.601 6.505 ( -0.689 -1.184 -1.911) 2.352 6.592 ( 0.057 0.422 0.577) 0.717 6.605 ( 0.946 0.256 2.659) 2.834 6.694 ( -0.030 0.692 -1.437) 1.595 6.795 ( -1.370 1.025 -2.563) 3.082 6.859 ( -2.669 -1.973 -1.672) 3.716 6.897 ( 0.142 2.112 -0.468) 2.168 7.647 ( -0.232 0.338 0.950) 1.035 7.657 ( -0.742 0.066 0.608) 0.962 ======================= Grid point 27 (12/39) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 5.509 -4.033 4.345) 8.093 0.602 ( 5.663 -2.779 6.739) 9.230 0.671 ( 0.437 0.297 3.768) 3.805 0.759 ( 0.005 -1.056 0.855) 1.359 0.798 ( -5.597 5.059 -0.118) 7.545 0.997 ( -3.169 -2.315 5.327) 6.617 1.017 ( 6.685 -3.819 3.497) 8.456 1.035 ( -0.823 1.022 -1.758) 2.194 1.125 ( 1.468 -0.243 1.015) 1.801 1.142 ( 0.543 -0.499 2.338) 2.451 1.173 ( -2.580 0.848 0.906) 2.863 1.225 ( 0.567 3.601 1.271) 3.861 1.274 ( 1.235 3.604 -1.856) 4.238 1.386 ( -2.303 -1.116 -0.771) 2.673 1.443 ( -2.030 2.875 1.970) 4.034 1.475 ( -0.593 2.252 0.162) 2.335 1.535 ( -2.928 1.784 1.781) 3.864 1.555 ( -1.272 0.263 -0.465) 1.380 1.582 ( -0.661 -1.398 -1.777) 2.355 1.630 ( 0.062 -1.096 0.738) 1.323 1.648 ( 1.722 -0.834 -2.659) 3.276 1.654 ( -0.006 2.141 -1.526) 2.630 1.727 ( -1.653 0.991 -0.030) 1.927 1.744 ( 1.631 0.736 0.317) 1.817 1.799 ( -1.290 -2.393 -0.213) 2.727 1.887 ( 0.379 -0.675 -2.169) 2.303 1.938 ( -0.489 -0.441 2.654) 2.734 1.955 ( 0.845 -0.329 0.436) 1.006 1.992 ( 0.283 -2.014 -0.633) 2.130 2.017 ( -0.297 -2.123 0.119) 2.147 2.022 ( 1.866 -2.872 -0.927) 3.548 2.073 ( -0.039 -2.594 -0.279) 2.609 2.149 ( -0.183 -0.233 0.035) 0.299 2.174 ( 0.419 -0.551 -0.520) 0.866 2.210 ( -0.487 0.656 -0.164) 0.833 2.246 ( 2.304 3.057 -2.489) 4.567 2.284 ( -0.900 -0.959 1.012) 1.660 2.343 ( 1.073 0.289 -2.520) 2.754 2.353 ( -0.308 1.794 -0.795) 1.986 2.398 ( 0.783 -1.364 -0.598) 1.682 2.451 ( 0.550 -0.741 -2.462) 2.629 2.464 ( -0.087 1.297 -1.335) 1.863 2.525 ( -1.548 1.687 -2.814) 3.628 2.543 ( 0.204 1.212 -0.485) 1.321 2.580 ( 0.119 2.680 -1.940) 3.310 2.616 ( 1.214 0.219 0.038) 1.234 2.651 ( 1.878 -2.443 4.429) 5.396 2.720 ( 1.840 0.744 -1.986) 2.808 2.753 ( -1.602 0.973 -1.112) 2.180 2.799 ( 0.322 1.683 -0.460) 1.774 2.869 ( -1.353 -2.506 0.728) 2.939 2.927 ( -2.187 -2.001 2.113) 3.640 3.048 ( -0.386 0.301 -0.603) 0.777 3.058 ( -0.391 -3.061 -0.290) 3.099 3.136 ( 0.019 -0.095 -0.058) 0.112 3.178 ( 0.667 0.697 -1.034) 1.414 3.206 ( -0.204 -3.353 1.395) 3.637 3.295 ( 0.797 -0.459 0.868) 1.265 3.354 ( 1.079 1.041 2.051) 2.540 3.438 ( -0.179 2.428 0.605) 2.509 3.588 ( -0.041 1.566 1.423) 2.117 3.596 ( -0.687 0.826 0.900) 1.401 3.608 ( 0.300 0.508 0.771) 0.971 3.708 ( -1.203 0.518 -0.018) 1.310 3.726 ( 0.484 -0.879 -0.577) 1.158 3.787 ( -1.531 1.051 1.428) 2.343 3.805 ( 1.126 -1.047 0.969) 1.818 3.865 ( 1.122 -0.281 -0.606) 1.306 3.903 ( 0.079 -0.903 -1.936) 2.138 3.950 ( -0.090 0.142 -1.186) 1.197 4.195 ( 1.732 -1.416 0.738) 2.355 4.292 ( -1.920 0.251 -0.436) 1.985 4.755 ( -0.924 -3.274 0.953) 3.533 4.807 ( 1.813 1.604 0.851) 2.566 6.435 ( -0.446 0.368 -0.109) 0.588 6.510 ( 0.188 -0.075 -1.868) 1.879 6.576 ( -0.531 1.074 0.401) 1.264 6.616 ( 0.726 0.506 0.967) 1.310 6.690 ( 0.106 -0.187 -2.078) 2.089 6.753 ( -0.762 1.545 -1.351) 2.189 6.850 ( -2.785 -2.368 -1.475) 3.942 6.870 ( 1.094 2.118 0.563) 2.449 7.640 ( -0.375 0.079 0.726) 0.820 7.652 ( -0.165 -0.069 0.822) 0.841 ======================= Grid point 28 (13/39) ======================= q-point: (-0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( -5.458 7.125 6.030) 10.812 0.604 ( -6.485 6.878 3.905) 10.228 0.632 ( -0.249 3.163 1.220) 3.400 0.751 ( 4.031 -3.421 1.605) 5.525 0.817 ( 2.039 -3.520 1.452) 4.319 0.984 ( -8.357 -1.124 8.313) 11.841 1.006 ( -2.630 0.128 -1.461) 3.012 1.082 ( -0.584 -0.247 2.567) 2.644 1.115 ( 0.200 5.176 1.075) 5.290 1.167 ( 0.123 -1.077 0.740) 1.312 1.173 ( 1.869 -1.112 1.719) 2.772 1.200 ( 2.922 1.115 1.351) 3.407 1.269 ( 5.603 -0.488 -3.829) 6.804 1.372 ( -0.821 1.443 1.579) 2.291 1.387 ( -0.784 -0.893 -0.653) 1.356 1.419 ( -3.731 0.363 1.456) 4.021 1.516 ( 0.062 -0.848 -2.856) 2.980 1.550 ( 1.507 2.115 -3.098) 4.043 1.572 ( -1.478 -1.933 1.773) 3.011 1.622 ( 1.186 2.753 0.450) 3.031 1.666 ( 0.649 -1.025 0.275) 1.244 1.688 ( 3.365 0.738 -0.045) 3.446 1.717 ( -1.641 -3.524 -0.111) 3.889 1.777 ( 2.822 -0.140 0.375) 2.850 1.822 ( -0.266 -1.680 -1.514) 2.278 1.884 ( -1.076 -0.874 -1.657) 2.160 1.941 ( 0.189 0.049 2.479) 2.487 1.961 ( 1.057 1.239 -2.441) 2.935 1.996 ( -1.455 1.163 2.044) 2.766 2.052 ( -0.863 -1.692 -0.030) 1.900 2.066 ( -1.348 -2.878 -0.577) 3.230 2.110 ( 1.620 -0.254 -0.739) 1.798 2.131 ( 1.326 3.117 1.779) 3.826 2.183 ( -0.766 -0.425 -0.320) 0.932 2.202 ( 0.637 1.283 -0.318) 1.467 2.250 ( 2.874 1.368 -0.436) 3.213 2.258 ( -2.495 0.133 -1.799) 3.079 2.318 ( -1.406 -0.882 -1.181) 2.037 2.356 ( 0.932 0.853 -2.631) 2.919 2.397 ( -2.028 0.349 -1.217) 2.391 2.441 ( 1.699 -0.358 -0.051) 1.737 2.454 ( 0.843 2.306 -4.190) 4.856 2.501 ( 0.497 0.909 -1.493) 1.817 2.525 ( -1.254 -1.615 -2.042) 2.890 2.561 ( -0.564 0.728 -0.183) 0.939 2.659 ( -0.326 -2.779 2.535) 3.776 2.692 ( -0.328 -2.512 0.588) 2.601 2.709 ( -2.077 0.970 -0.635) 2.378 2.747 ( 1.198 -2.158 0.322) 2.489 2.782 ( -0.931 0.214 -1.446) 1.733 2.885 ( -0.827 2.174 2.288) 3.263 2.918 ( 1.496 -0.466 -0.308) 1.597 3.040 ( 0.383 0.090 -0.124) 0.413 3.093 ( -0.672 -2.116 0.607) 2.302 3.131 ( 1.208 1.548 -0.252) 1.980 3.169 ( -0.075 1.485 -0.254) 1.509 3.245 ( -0.228 -1.627 1.400) 2.159 3.271 ( -0.486 3.189 -0.161) 3.230 3.360 ( 0.180 -0.108 0.847) 0.872 3.387 ( -1.781 2.352 2.111) 3.627 3.570 ( -1.446 0.207 0.852) 1.692 3.591 ( 1.083 0.479 0.922) 1.501 3.616 ( 2.017 -0.086 -0.077) 2.020 3.688 ( -0.833 0.028 0.852) 1.192 3.734 ( -0.149 2.073 -0.142) 2.083 3.767 ( 0.670 -0.487 -0.841) 1.180 3.831 ( 0.827 -0.404 0.513) 1.054 3.867 ( -1.327 -1.155 1.527) 2.330 3.921 ( 1.851 0.921 -1.304) 2.445 3.952 ( -1.130 -1.901 -1.476) 2.659 4.249 ( 1.101 -2.921 0.243) 3.132 4.279 ( -0.344 -0.928 -0.414) 1.072 4.770 ( 0.078 1.231 1.699) 2.100 4.823 ( -1.793 -3.809 -0.191) 4.214 6.437 ( 0.238 -0.701 -0.124) 0.750 6.508 ( 1.038 0.918 -1.978) 2.415 6.559 ( 0.155 0.650 0.855) 1.085 6.605 ( 0.058 1.462 -0.282) 1.490 6.682 ( 0.303 1.160 -0.906) 1.502 6.750 ( 1.268 -0.598 -2.172) 2.585 6.862 ( -1.121 -2.420 -0.266) 2.680 6.867 ( 2.092 0.950 -0.092) 2.300 7.641 ( -0.148 -0.434 0.732) 0.863 7.656 ( 0.243 -0.161 0.887) 0.934 ======================= Grid point 29 (14/39) ======================= q-point: (-0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( -6.963 8.926 6.821) 13.217 0.409 ( -1.185 9.160 10.870) 14.265 0.542 ( -4.673 4.742 4.412) 7.987 0.747 ( -11.301 3.135 13.452) 17.847 0.838 ( -3.688 -0.458 5.098) 6.309 0.919 ( 5.112 -1.756 -1.049) 5.506 1.019 ( -0.263 -4.648 -2.198) 5.148 1.076 ( 1.192 1.427 -1.049) 2.135 1.105 ( 0.082 -0.723 1.804) 1.946 1.157 ( 0.579 2.607 0.384) 2.698 1.203 ( 0.087 -1.845 -0.631) 1.952 1.249 ( 2.965 -0.747 -1.853) 3.576 1.354 ( 1.676 -1.298 -2.769) 3.487 1.375 ( 3.349 -0.392 -3.603) 4.935 1.405 ( -0.033 -2.226 -0.120) 2.229 1.427 ( 2.635 -3.103 2.746) 4.910 1.506 ( 1.172 2.485 -3.731) 4.634 1.551 ( 4.058 1.701 0.133) 4.402 1.593 ( -0.126 -1.536 0.776) 1.726 1.623 ( -0.175 -0.535 0.643) 0.854 1.647 ( 0.228 1.558 -0.288) 1.601 1.698 ( -1.488 -0.286 2.373) 2.815 1.763 ( 1.958 -0.536 -0.842) 2.198 1.797 ( 0.560 1.019 -0.552) 1.287 1.838 ( 1.697 -0.743 -0.961) 2.087 1.895 ( -1.097 -1.682 -0.159) 2.015 1.927 ( -3.112 1.140 1.905) 3.823 1.939 ( -2.197 -1.216 0.566) 2.574 1.972 ( -0.678 1.041 -0.973) 1.578 2.032 ( -3.757 -0.512 3.676) 5.281 2.058 ( -1.036 1.165 -1.675) 2.288 2.104 ( -0.883 3.466 -0.618) 3.629 2.139 ( 2.049 1.436 -1.008) 2.697 2.144 ( 5.213 1.882 0.035) 5.542 2.176 ( -1.271 0.985 -0.726) 1.764 2.232 ( -1.744 0.361 0.069) 1.782 2.265 ( 0.505 1.053 1.353) 1.787 2.321 ( -0.368 0.188 -3.009) 3.037 2.344 ( -0.311 0.195 0.424) 0.561 2.404 ( -0.112 -2.060 -0.338) 2.091 2.415 ( 0.419 1.332 -1.700) 2.200 2.468 ( 0.670 0.149 -0.173) 0.707 2.503 ( 2.356 -0.067 -0.688) 2.455 2.533 ( -0.218 -0.647 -3.590) 3.654 2.572 ( -0.224 -2.948 0.912) 3.094 2.650 ( -3.327 -0.320 -1.518) 3.671 2.671 ( -1.379 -0.127 2.019) 2.448 2.721 ( -2.338 1.567 -3.132) 4.211 2.782 ( -0.827 -4.031 -0.883) 4.208 2.806 ( 1.903 -1.608 1.092) 2.720 2.844 ( 1.000 0.339 1.580) 1.900 2.944 ( 3.177 2.542 0.093) 4.070 3.054 ( -1.547 -2.580 0.948) 3.154 3.112 ( -0.104 -1.050 1.083) 1.512 3.122 ( 0.805 1.266 -0.599) 1.615 3.135 ( -0.274 1.362 0.807) 1.607 3.213 ( 0.308 4.225 -2.036) 4.700 3.230 ( -1.482 3.340 -1.029) 3.797 3.347 ( -1.413 0.335 2.657) 3.028 3.361 ( -0.729 -0.598 1.146) 1.484 3.553 ( -0.507 0.350 1.485) 1.607 3.603 ( 0.780 -0.607 1.073) 1.459 3.653 ( 3.713 0.534 -1.624) 4.088 3.682 ( -0.887 -0.249 1.563) 1.814 3.706 ( 1.125 1.499 -1.725) 2.547 3.781 ( 1.022 0.455 -1.342) 1.748 3.840 ( -1.048 -1.238 0.826) 1.821 3.874 ( -1.506 -1.257 1.729) 2.615 3.911 ( -0.042 1.565 0.236) 1.584 3.968 ( -0.501 -1.399 -0.819) 1.697 4.295 ( -3.106 -4.734 -0.752) 5.712 4.309 ( 1.807 -1.099 -1.708) 2.719 4.745 ( -0.657 1.567 2.364) 2.911 4.839 ( -5.941 -3.940 -3.130) 7.786 6.452 ( 0.225 -0.788 -0.946) 1.251 6.511 ( 2.032 0.654 -0.797) 2.278 6.568 ( 1.266 -0.110 2.210) 2.550 6.585 ( 0.088 0.961 -0.254) 0.998 6.680 ( 1.438 -0.162 0.955) 1.733 6.768 ( 3.115 1.920 -3.253) 4.896 6.869 ( 1.546 1.613 0.324) 2.257 6.896 ( -0.276 -2.347 -1.310) 2.702 7.648 ( -0.083 -0.415 0.877) 0.973 7.664 ( 0.206 -0.210 0.797) 0.850 ======================= Grid point 31 (15/39) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 10.134 -0.000 6.551) 12.067 0.543 ( 12.518 -0.000 7.752) 14.725 0.624 ( 5.702 -0.000 3.338) 6.607 0.768 ( -1.500 0.000 -1.034) 1.822 0.855 ( 13.791 -0.000 14.068) 19.701 0.982 ( -4.797 0.000 -6.056) 7.726 0.984 ( -6.356 0.000 4.270) 7.657 1.017 ( 0.709 -0.000 -1.340) 1.516 1.058 ( -3.179 0.000 2.986) 4.362 1.146 ( -0.279 0.000 -0.217) 0.353 1.225 ( 3.948 -0.000 2.338) 4.588 1.314 ( -2.453 0.000 -0.278) 2.469 1.332 ( -4.039 0.000 1.062) 4.176 1.390 ( -4.860 0.000 -1.475) 5.079 1.496 ( 4.214 -0.000 -5.044) 6.573 1.515 ( 1.075 -0.000 0.949) 1.434 1.530 ( -3.515 0.000 -0.803) 3.606 1.543 ( -2.726 0.000 0.671) 2.807 1.584 ( -5.947 0.000 1.269) 6.080 1.631 ( 2.231 -0.000 0.218) 2.242 1.650 ( -0.419 0.000 0.973) 1.060 1.693 ( 3.110 -0.000 -3.170) 4.441 1.712 ( -3.340 0.000 -5.876) 6.759 1.770 ( 2.709 -0.000 -4.500) 5.252 1.795 ( -2.406 0.000 4.334) 4.957 1.854 ( 1.523 -0.000 4.833) 5.068 1.890 ( -4.603 0.000 6.924) 8.315 1.892 ( 0.914 -0.000 -1.975) 2.177 1.961 ( 2.982 -0.000 0.378) 3.006 1.985 ( 1.045 -0.000 -4.552) 4.670 2.018 ( 0.552 -0.000 -0.134) 0.568 2.058 ( -1.270 0.000 0.847) 1.526 2.108 ( 0.727 -0.000 -1.609) 1.766 2.189 ( 2.717 -0.000 -1.618) 3.162 2.206 ( -0.508 0.000 -0.045) 0.510 2.264 ( 0.843 -0.000 0.091) 0.848 2.331 ( 4.470 -0.000 0.386) 4.487 2.345 ( -0.453 0.000 -3.517) 3.546 2.349 ( 0.768 -0.000 0.203) 0.794 2.376 ( -1.933 0.000 -0.729) 2.066 2.425 ( -0.370 0.000 -1.231) 1.285 2.507 ( 2.390 -0.000 0.635) 2.473 2.560 ( 1.766 -0.000 2.071) 2.721 2.561 ( 0.812 -0.000 0.961) 1.258 2.578 ( -0.735 0.000 -1.510) 1.680 2.627 ( -0.379 0.000 -2.464) 2.493 2.689 ( -4.119 0.000 -0.792) 4.195 2.745 ( 2.465 -0.000 -1.733) 3.013 2.777 ( 0.338 -0.000 -0.794) 0.863 2.835 ( -0.159 0.000 -0.008) 0.159 2.836 ( -0.081 0.000 0.168) 0.186 2.886 ( 2.438 -0.000 0.982) 2.628 2.986 ( 0.272 -0.000 -2.551) 2.565 3.029 ( -2.948 0.000 0.030) 2.948 3.102 ( -1.744 0.000 -0.662) 1.865 3.139 ( 1.385 -0.000 0.363) 1.432 3.209 ( 2.000 -0.000 0.159) 2.006 3.260 ( 0.967 -0.000 0.153) 0.979 3.375 ( 0.668 -0.000 4.464) 4.513 3.460 ( -2.008 0.000 -0.208) 2.019 3.611 ( -1.820 0.000 0.758) 1.971 3.635 ( -0.469 0.000 1.626) 1.693 3.636 ( 2.814 -0.000 -0.080) 2.815 3.681 ( 0.470 -0.000 0.281) 0.548 3.718 ( -3.778 0.000 2.446) 4.501 3.766 ( -0.664 0.000 0.040) 0.665 3.794 ( 0.311 -0.000 -0.662) 0.731 3.852 ( 2.846 -0.000 -2.590) 3.848 3.894 ( -0.897 0.000 2.331) 2.498 3.979 ( 1.344 -0.000 -1.970) 2.385 4.176 ( 1.203 -0.000 1.107) 1.635 4.297 ( -2.985 0.000 -0.708) 3.068 4.697 ( -0.360 0.000 1.494) 1.537 4.854 ( 3.418 -0.000 -1.062) 3.579 6.444 ( -2.773 0.000 -1.565) 3.184 6.503 ( 1.705 -0.000 0.031) 1.705 6.597 ( -0.078 0.000 0.508) 0.514 6.610 ( -0.784 0.000 1.585) 1.768 6.701 ( 0.258 -0.000 -1.383) 1.407 6.754 ( -3.348 0.000 -1.213) 3.561 6.816 ( -2.332 0.000 -0.588) 2.405 6.909 ( -0.409 0.000 -0.725) 0.833 7.644 ( -1.176 0.000 0.593) 1.317 7.649 ( -0.187 0.000 0.870) 0.889 ======================= Grid point 32 (16/39) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 7.348 1.478 2.214) 7.815 0.695 ( 9.757 0.625 5.998) 11.471 0.704 ( 3.810 0.435 1.419) 4.089 0.766 ( 2.025 -0.787 0.077) 2.173 0.835 ( -3.765 6.849 1.996) 8.067 0.918 ( -4.344 -1.318 2.973) 5.426 1.019 ( -1.867 -0.773 -1.128) 2.314 1.036 ( -3.475 -2.229 2.969) 5.085 1.085 ( 7.509 -2.449 6.226) 10.057 1.132 ( -2.402 0.053 0.463) 2.447 1.246 ( 2.057 2.318 1.412) 3.406 1.267 ( -0.095 2.501 0.921) 2.667 1.308 ( -0.508 -1.026 0.114) 1.150 1.321 ( -3.868 0.001 -0.252) 3.876 1.436 ( -4.903 1.539 -0.979) 5.231 1.478 ( -6.248 1.092 1.873) 6.614 1.508 ( -2.774 -0.996 4.894) 5.713 1.542 ( 2.486 0.606 -1.823) 3.142 1.567 ( -0.084 -1.918 0.905) 2.122 1.625 ( -0.534 1.736 -1.394) 2.290 1.661 ( 2.698 1.304 -3.617) 4.697 1.701 ( 0.464 -1.114 -0.164) 1.218 1.711 ( 0.352 1.393 0.109) 1.441 1.769 ( -0.527 -0.833 1.372) 1.689 1.800 ( 4.431 1.363 -4.159) 6.228 1.887 ( 0.769 -0.463 0.381) 0.975 1.895 ( -0.021 -2.634 2.849) 3.880 1.923 ( 0.420 -2.732 1.185) 3.007 1.971 ( -0.738 -0.276 -2.350) 2.479 1.998 ( 0.019 0.248 -0.980) 1.011 2.021 ( 0.840 -1.461 -0.961) 1.940 2.072 ( 2.461 -0.492 -0.474) 2.554 2.125 ( 0.616 -0.801 -3.316) 3.467 2.198 ( 2.031 0.539 1.029) 2.339 2.224 ( 0.763 -0.601 0.036) 0.971 2.263 ( -0.757 1.151 -0.853) 1.620 2.316 ( 0.493 0.597 -3.277) 3.367 2.361 ( 0.547 -0.474 -2.143) 2.262 2.368 ( 1.508 2.209 0.954) 2.840 2.386 ( -0.955 -3.213 -1.624) 3.725 2.416 ( 1.438 0.524 -0.946) 1.799 2.492 ( -1.835 2.709 -0.757) 3.358 2.557 ( 0.769 2.849 -0.128) 2.954 2.565 ( 0.637 0.377 -1.201) 1.411 2.591 ( -2.211 -1.285 0.400) 2.589 2.620 ( 0.098 2.242 -2.410) 3.293 2.644 ( 0.257 -1.114 4.738) 4.874 2.741 ( -2.564 1.901 -0.543) 3.238 2.750 ( -0.897 1.997 -0.055) 2.190 2.809 ( 0.629 0.295 -1.871) 1.996 2.853 ( 2.760 0.171 -1.662) 3.226 2.948 ( 4.045 0.061 1.371) 4.271 2.995 ( -0.737 -3.068 -1.126) 3.350 3.048 ( 1.119 -2.533 0.011) 2.769 3.115 ( 0.025 -3.282 -0.734) 3.363 3.155 ( 0.069 -0.872 0.959) 1.298 3.210 ( 0.816 1.974 -0.457) 2.185 3.281 ( 0.054 -1.824 1.179) 2.172 3.364 ( -2.724 0.588 3.957) 4.840 3.424 ( -3.874 -0.321 1.867) 4.312 3.589 ( -0.689 0.884 0.978) 1.488 3.626 ( 0.740 1.102 0.888) 1.597 3.631 ( -0.781 1.570 1.189) 2.119 3.679 ( -2.826 -0.797 1.928) 3.512 3.718 ( 2.065 -1.344 -2.165) 3.280 3.765 ( -1.594 -1.151 -0.076) 1.968 3.802 ( 0.212 -0.755 1.085) 1.339 3.879 ( -0.014 0.917 0.934) 1.309 3.884 ( 0.720 -0.699 -0.901) 1.349 3.985 ( 2.058 1.586 -2.657) 3.717 4.199 ( 1.219 -0.633 -0.008) 1.373 4.259 ( -2.481 -0.369 -0.215) 2.518 4.712 ( 0.054 -1.644 1.519) 2.239 4.870 ( 2.284 2.402 -0.575) 3.364 6.415 ( -1.759 -0.532 -1.155) 2.170 6.521 ( 1.317 0.224 -0.112) 1.340 6.580 ( -1.056 0.779 0.376) 1.365 6.613 ( -0.636 -1.185 -0.709) 1.520 6.692 ( -0.005 0.686 -1.154) 1.342 6.737 ( -1.850 -1.688 -1.273) 2.810 6.788 ( -1.981 -0.342 0.189) 2.020 6.900 ( 0.417 0.541 -0.628) 0.928 7.632 ( -0.809 -0.118 0.704) 1.079 7.650 ( -0.091 -0.185 0.744) 0.772 ======================= Grid point 33 (17/39) ======================= q-point: (-0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( -3.238 7.351 6.866) 10.567 0.680 ( 0.275 6.773 3.862) 7.801 0.704 ( -1.463 3.293 -1.905) 4.076 0.772 ( 5.163 3.302 3.877) 7.252 0.862 ( 7.260 -0.810 -0.237) 7.309 0.901 ( -4.915 -0.111 6.789) 8.382 0.993 ( -1.129 0.637 -0.167) 1.307 1.062 ( -0.087 -2.347 0.943) 2.531 1.085 ( -2.894 -3.409 0.548) 4.506 1.135 ( -3.035 -0.970 1.578) 3.556 1.214 ( -1.253 2.632 1.746) 3.398 1.243 ( -2.349 2.165 -0.572) 3.245 1.314 ( 2.509 -1.059 -2.630) 3.786 1.327 ( -0.004 -1.361 3.053) 3.343 1.393 ( -0.122 -0.095 2.897) 2.901 1.432 ( 1.977 1.222 -2.519) 3.427 1.505 ( -1.439 -1.328 3.549) 4.053 1.552 ( 2.883 1.709 -1.465) 3.657 1.592 ( 0.728 1.274 -0.904) 1.723 1.604 ( -1.673 -3.073 0.503) 3.535 1.661 ( -1.756 0.025 1.674) 2.426 1.693 ( 1.212 0.077 -1.073) 1.621 1.719 ( -0.009 -0.882 -0.003) 0.882 1.798 ( 2.265 -0.597 0.018) 2.343 1.834 ( 3.545 0.519 -3.266) 4.848 1.877 ( -1.755 0.825 0.615) 2.035 1.924 ( 1.395 -0.158 -1.729) 2.227 1.967 ( 0.021 -0.358 -1.811) 1.847 1.983 ( -1.147 -2.088 5.391) 5.894 2.001 ( -1.329 -0.165 -1.255) 1.835 2.038 ( 1.483 -2.013 -2.321) 3.411 2.108 ( 0.013 -1.247 -0.702) 1.432 2.150 ( 1.047 -0.775 -0.316) 1.341 2.215 ( -1.356 0.615 -0.642) 1.621 2.230 ( 1.090 -0.443 1.355) 1.795 2.241 ( 2.362 1.309 -1.394) 3.039 2.297 ( -2.183 1.193 -1.979) 3.179 2.336 ( 1.696 3.367 0.180) 3.774 2.371 ( 0.886 0.618 -1.726) 2.037 2.392 ( -1.246 2.771 -2.954) 4.238 2.436 ( -0.513 -3.468 -3.368) 4.862 2.449 ( 1.305 0.165 1.194) 1.776 2.501 ( -1.361 1.775 -3.349) 4.028 2.551 ( -1.295 2.055 -2.253) 3.313 2.570 ( 2.361 2.536 1.449) 3.756 2.600 ( -1.807 -2.187 0.104) 2.839 2.659 ( -2.112 0.163 1.835) 2.803 2.691 ( -2.003 -0.034 1.293) 2.384 2.738 ( 0.384 -0.439 -0.370) 0.691 2.778 ( -0.499 1.247 -2.123) 2.512 2.920 ( 3.831 -0.212 0.571) 3.879 2.972 ( 3.296 1.616 -0.011) 3.671 3.037 ( -0.149 -3.096 -0.232) 3.109 3.082 ( 2.019 1.724 0.472) 2.696 3.169 ( 0.815 -1.674 0.933) 2.083 3.176 ( 0.657 0.906 -0.459) 1.210 3.202 ( 0.547 -2.975 -0.527) 3.071 3.292 ( -2.467 1.575 2.164) 3.640 3.321 ( -2.809 -2.161 1.138) 3.723 3.380 ( -3.341 0.504 2.065) 3.960 3.577 ( 0.471 0.957 1.644) 1.960 3.592 ( -1.902 0.507 1.825) 2.684 3.641 ( 2.060 -0.639 -0.333) 2.182 3.669 ( -1.078 -0.580 0.593) 1.360 3.748 ( -1.380 -0.384 0.497) 1.516 3.758 ( 1.211 -0.520 -2.197) 2.562 3.822 ( -0.635 -1.578 2.269) 2.836 3.855 ( -0.325 1.580 1.010) 1.904 3.905 ( -0.584 -1.912 -0.871) 2.181 3.977 ( 1.936 2.431 -2.746) 4.147 4.205 ( -1.705 -0.770 1.167) 2.205 4.269 ( 1.311 -1.664 -1.175) 2.422 4.742 ( -0.295 -2.052 1.411) 2.508 4.842 ( 0.705 3.793 0.478) 3.887 6.416 ( -0.452 -1.437 -0.697) 1.660 6.528 ( 0.673 0.472 -0.994) 1.290 6.565 ( -0.227 -0.060 0.948) 0.977 6.612 ( -0.742 0.058 -1.858) 2.001 6.689 ( 0.238 -0.305 -2.097) 2.132 6.743 ( -0.212 -1.258 -0.533) 1.383 6.793 ( -0.823 -2.876 0.677) 3.067 6.907 ( 1.314 0.143 -1.172) 1.767 7.632 ( -0.248 -0.509 0.865) 1.034 7.654 ( -0.024 -0.344 0.670) 0.753 ======================= Grid point 34 (18/39) ======================= q-point: (-0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( 0.356 8.625 8.207) 11.911 0.545 ( -3.686 8.665 10.234) 13.907 0.629 ( 1.720 7.061 2.067) 7.556 0.752 ( -0.613 3.258 4.104) 5.276 0.816 ( -1.941 3.339 7.699) 8.613 0.962 ( 3.474 -1.825 -1.333) 4.145 0.980 ( 1.474 -0.528 -0.775) 1.747 1.078 ( -0.749 -0.875 0.216) 1.171 1.111 ( -1.017 -1.900 -0.124) 2.159 1.147 ( -1.031 2.855 -2.256) 3.783 1.177 ( 0.620 -3.324 0.054) 3.382 1.217 ( -1.720 -3.410 1.735) 4.195 1.313 ( -3.590 -2.192 1.624) 4.509 1.374 ( 3.407 -1.296 -2.268) 4.293 1.442 ( 2.847 1.215 -1.933) 3.649 1.443 ( 2.684 -1.218 2.118) 3.629 1.534 ( 0.408 -3.371 0.424) 3.422 1.567 ( 2.588 2.212 -1.649) 3.783 1.595 ( 0.283 -0.190 0.691) 0.770 1.615 ( 0.441 -1.498 -0.159) 1.569 1.643 ( -3.431 -1.291 1.315) 3.895 1.700 ( 1.203 3.035 -0.788) 3.359 1.742 ( -0.424 -3.399 -1.769) 3.855 1.827 ( -1.709 -1.261 1.726) 2.737 1.844 ( -1.620 0.033 -2.098) 2.651 1.862 ( 1.925 -0.358 -0.371) 1.993 1.892 ( -3.443 1.702 0.868) 3.937 1.950 ( 3.054 1.420 -1.212) 3.579 1.986 ( 0.573 3.311 -0.677) 3.428 1.996 ( -2.097 -0.347 3.177) 3.822 2.056 ( -0.681 0.606 -3.591) 3.704 2.095 ( -3.121 0.305 2.141) 3.797 2.147 ( -0.373 0.611 0.297) 0.775 2.196 ( -0.624 0.500 -0.164) 0.816 2.240 ( -0.710 0.451 0.266) 0.882 2.257 ( 2.617 1.854 -0.172) 3.212 2.263 ( -0.053 -0.913 -2.793) 2.939 2.302 ( 0.681 2.975 0.969) 3.202 2.368 ( 1.075 0.773 -0.854) 1.576 2.375 ( 0.038 -2.009 -1.735) 2.655 2.431 ( -0.104 0.692 -3.761) 3.825 2.477 ( -0.085 -0.039 1.173) 1.177 2.503 ( 1.441 -2.645 -2.671) 4.026 2.534 ( 1.335 0.198 -1.610) 2.100 2.565 ( 1.790 1.152 0.952) 2.332 2.608 ( -1.183 -0.151 -0.755) 1.411 2.650 ( -2.884 -4.842 -1.714) 5.890 2.671 ( 0.781 0.641 -1.450) 1.767 2.759 ( 0.521 0.914 -0.811) 1.328 2.779 ( 0.482 -3.182 -0.249) 3.228 2.902 ( -0.285 3.665 2.918) 4.693 3.008 ( 2.009 1.786 0.403) 2.718 3.049 ( -0.450 2.048 0.779) 2.237 3.077 ( -0.620 -0.921 -0.116) 1.116 3.146 ( -0.473 1.687 0.611) 1.855 3.188 ( 1.033 1.752 1.136) 2.330 3.219 ( -4.615 0.227 -3.029) 5.525 3.252 ( 1.773 0.094 -0.427) 1.826 3.338 ( -1.452 0.524 1.897) 2.445 3.358 ( 3.533 -1.756 0.882) 4.042 3.570 ( 0.661 0.938 2.318) 2.587 3.589 ( -0.467 -1.504 1.718) 2.331 3.655 ( -1.686 -0.599 0.872) 1.991 3.701 ( 3.010 -1.015 -1.153) 3.379 3.727 ( -0.788 0.016 -0.418) 0.892 3.781 ( 0.447 -0.839 -0.742) 1.206 3.825 ( -0.503 0.763 0.535) 1.058 3.837 ( -1.160 -0.394 1.875) 2.240 3.923 ( -1.067 -1.580 -1.477) 2.412 3.956 ( 0.905 1.986 -1.385) 2.585 4.195 ( -2.748 -1.073 2.307) 3.745 4.308 ( 0.914 -1.416 -1.561) 2.298 4.765 ( 0.075 -1.271 1.206) 1.753 4.784 ( -1.038 3.690 1.154) 4.003 6.435 ( 0.053 -1.396 -0.358) 1.442 6.525 ( -0.052 0.279 -1.873) 1.894 6.579 ( 0.613 -0.823 2.229) 2.454 6.595 ( -0.107 0.726 -0.871) 1.139 6.691 ( 0.316 0.221 -1.251) 1.309 6.772 ( 0.231 -2.465 -1.626) 2.962 6.844 ( 0.316 -3.732 0.045) 3.746 6.910 ( -0.000 0.928 -2.573) 2.735 7.640 ( -0.024 -0.587 0.992) 1.153 7.659 ( -0.252 -0.358 0.608) 0.750 ======================= Grid point 37 (19/39) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( -0.726 0.000 0.032) 0.727 0.747 ( -0.873 0.000 -0.831) 1.205 0.799 ( 6.354 -0.000 2.630) 6.876 0.832 ( 7.072 -0.000 3.923) 8.087 0.849 ( 3.295 -0.000 5.671) 6.559 0.906 ( 0.598 -0.000 -0.573) 0.828 0.965 ( -3.741 0.000 4.354) 5.740 0.982 ( -2.447 0.000 0.135) 2.451 1.107 ( -2.570 0.000 -0.898) 2.723 1.158 ( -5.132 0.000 1.034) 5.235 1.217 ( -4.444 0.000 4.388) 6.245 1.225 ( 2.081 -0.000 2.890) 3.561 1.319 ( 2.682 -0.000 -3.101) 4.100 1.363 ( 1.909 -0.000 -0.201) 1.919 1.377 ( -3.251 0.000 0.592) 3.304 1.401 ( -4.086 0.000 1.550) 4.370 1.493 ( 0.036 -0.000 4.416) 4.416 1.526 ( -1.052 0.000 2.783) 2.975 1.610 ( -1.859 0.000 1.596) 2.450 1.617 ( 3.853 -0.000 -0.877) 3.951 1.644 ( -3.109 0.000 -2.309) 3.872 1.697 ( -4.058 0.000 3.035) 5.067 1.747 ( 3.823 -0.000 -2.035) 4.331 1.802 ( 4.874 -0.000 -0.450) 4.895 1.844 ( 1.439 -0.000 -3.395) 3.687 1.889 ( 1.216 -0.000 3.792) 3.982 1.892 ( 0.011 -0.000 6.438) 6.438 1.916 ( 2.561 -0.000 -5.189) 5.787 1.987 ( -1.292 0.000 -1.303) 1.835 1.999 ( 3.494 -0.000 -6.342) 7.241 2.006 ( 0.426 -0.000 -0.448) 0.618 2.089 ( 0.749 -0.000 -1.496) 1.673 2.135 ( 1.977 -0.000 -4.261) 4.697 2.192 ( -3.935 0.000 0.849) 4.026 2.233 ( 1.810 -0.000 2.714) 3.263 2.290 ( 0.977 -0.000 -3.674) 3.801 2.308 ( 0.612 -0.000 -3.924) 3.972 2.314 ( -1.149 0.000 -2.824) 3.049 2.379 ( 0.944 -0.000 -2.066) 2.271 2.425 ( 0.059 -0.000 -0.294) 0.300 2.438 ( 3.972 -0.000 3.462) 5.269 2.496 ( -5.600 0.000 -0.184) 5.603 2.504 ( -1.341 0.000 -2.277) 2.643 2.564 ( -1.370 0.000 -1.860) 2.310 2.620 ( 0.773 -0.000 0.607) 0.983 2.621 ( -0.223 0.000 2.063) 2.075 2.655 ( 1.178 -0.000 5.067) 5.202 2.743 ( -0.768 0.000 -1.082) 1.327 2.770 ( -1.081 0.000 -0.375) 1.145 2.811 ( 1.309 -0.000 -0.302) 1.343 2.930 ( 6.125 -0.000 -3.608) 7.109 2.934 ( -0.170 0.000 -1.247) 1.259 2.989 ( 0.168 -0.000 -0.910) 0.925 3.034 ( 1.090 -0.000 -0.713) 1.302 3.086 ( 2.732 -0.000 -0.131) 2.736 3.177 ( 1.628 -0.000 2.060) 2.625 3.232 ( -0.344 0.000 -0.572) 0.667 3.259 ( -1.114 0.000 1.813) 2.128 3.318 ( -5.241 0.000 4.708) 7.045 3.368 ( -4.323 0.000 2.121) 4.815 3.591 ( -0.949 0.000 1.408) 1.698 3.614 ( -3.510 0.000 2.616) 4.378 3.648 ( -0.672 0.000 -0.189) 0.698 3.650 ( 1.350 -0.000 1.899) 2.329 3.735 ( 0.673 -0.000 -1.212) 1.387 3.739 ( 0.748 -0.000 -2.006) 2.141 3.791 ( -1.016 0.000 1.616) 1.909 3.881 ( -0.528 0.000 -0.973) 1.107 3.894 ( 0.487 -0.000 2.472) 2.520 4.019 ( 1.753 -0.000 -3.277) 3.716 4.212 ( 1.432 -0.000 -0.591) 1.549 4.229 ( -1.161 0.000 -0.020) 1.161 4.708 ( 0.519 -0.000 2.142) 2.204 4.916 ( 1.955 -0.000 -1.082) 2.235 6.390 ( -0.931 0.000 -1.041) 1.397 6.536 ( 0.462 -0.000 -0.257) 0.528 6.567 ( -2.100 0.000 -1.502) 2.582 6.589 ( -0.583 0.000 0.242) 0.631 6.682 ( -1.893 0.000 -1.647) 2.509 6.708 ( 0.262 -0.000 -2.027) 2.044 6.776 ( -0.280 0.000 1.732) 1.754 6.904 ( 0.245 -0.000 -0.751) 0.790 7.624 ( -0.442 0.000 0.866) 0.972 7.648 ( -0.006 0.000 0.570) 0.570 ======================= Grid point 38 (20/39) ======================= q-point: (-0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( -3.112 3.537 4.031) 6.200 0.703 ( -1.944 1.790 -0.577) 2.705 0.817 ( 1.742 7.150 3.382) 8.099 0.863 ( -3.780 0.334 3.586) 5.221 0.913 ( -0.517 4.950 1.502) 5.198 0.920 ( 4.991 0.229 1.269) 5.155 0.952 ( -0.785 -4.405 3.223) 5.514 0.992 ( 1.381 -3.112 1.453) 3.701 1.057 ( 0.041 -1.250 -1.028) 1.619 1.115 ( -3.801 -2.433 -0.746) 4.574 1.147 ( -1.217 2.424 2.304) 3.559 1.247 ( -3.031 1.501 4.666) 5.763 1.293 ( -2.980 0.897 -1.832) 3.611 1.355 ( 3.540 -0.259 -3.803) 5.202 1.417 ( 3.567 -1.307 2.659) 4.637 1.446 ( 2.594 -2.541 -1.008) 3.768 1.490 ( -1.356 0.486 3.710) 3.980 1.536 ( -1.254 -2.377 3.125) 4.122 1.588 ( -1.153 -0.380 0.345) 1.262 1.599 ( -2.659 -0.305 -2.306) 3.533 1.655 ( -2.254 0.102 2.618) 3.456 1.674 ( 2.377 -0.155 0.195) 2.390 1.751 ( 1.394 2.480 -0.884) 2.979 1.820 ( -0.452 1.636 0.981) 1.960 1.849 ( 0.273 0.043 0.167) 0.322 1.870 ( -0.766 1.019 0.374) 1.328 1.934 ( -1.455 -2.505 3.214) 4.327 1.959 ( -1.904 1.268 0.042) 2.288 1.976 ( 4.411 -1.990 -1.327) 5.018 2.021 ( 4.079 -0.134 -3.903) 5.647 2.041 ( 3.408 0.301 -3.864) 5.161 2.088 ( -0.772 -0.306 -2.420) 2.558 2.144 ( -2.198 -0.414 -0.443) 2.280 2.165 ( -1.258 -2.084 -0.805) 2.564 2.248 ( 0.446 1.627 -1.581) 2.312 2.265 ( 1.498 0.584 -1.873) 2.468 2.312 ( 0.895 0.219 -2.087) 2.281 2.350 ( -0.661 -0.231 -2.132) 2.244 2.360 ( -1.554 -0.606 -2.863) 3.314 2.405 ( -2.552 1.512 -0.258) 2.978 2.429 ( 0.997 -0.144 -0.201) 1.028 2.491 ( 4.316 1.160 3.930) 5.952 2.505 ( -2.313 -0.012 -2.687) 3.545 2.541 ( -0.974 0.296 -1.909) 2.164 2.564 ( -1.118 1.990 -0.766) 2.408 2.635 ( -3.213 -0.134 0.699) 3.291 2.677 ( 1.595 1.479 3.688) 4.282 2.697 ( 2.453 4.530 2.385) 5.677 2.742 ( 0.300 0.577 -0.408) 0.768 2.800 ( -0.384 2.731 -2.314) 3.600 2.943 ( -0.366 -1.294 -0.286) 1.375 2.999 ( 3.337 -1.322 -2.988) 4.670 3.033 ( 3.441 -2.174 -1.448) 4.320 3.089 ( 1.609 -4.019 -0.901) 4.422 3.126 ( -1.464 -0.675 0.636) 1.733 3.187 ( -0.764 -0.561 2.668) 2.832 3.204 ( -2.262 -0.156 0.178) 2.274 3.232 ( -1.607 0.962 1.718) 2.541 3.306 ( 1.515 -1.262 3.586) 4.093 3.334 ( -2.840 -1.180 1.661) 3.496 3.568 ( -2.244 -0.145 2.300) 3.217 3.595 ( -0.029 0.223 0.837) 0.867 3.637 ( -1.346 -0.328 -0.416) 1.447 3.667 ( 1.176 0.231 1.486) 1.909 3.728 ( -0.720 -0.425 -0.297) 0.887 3.766 ( 1.767 -0.400 -2.083) 2.761 3.788 ( -1.261 -1.095 2.360) 2.892 3.874 ( -0.599 -0.490 -0.652) 1.012 3.891 ( 0.527 1.465 2.042) 2.568 4.020 ( 0.735 1.311 -3.180) 3.517 4.204 ( 0.554 1.356 0.446) 1.531 4.256 ( 1.296 -1.918 -0.808) 2.452 4.725 ( 0.425 -0.955 2.391) 2.610 4.910 ( 1.186 3.377 -0.667) 3.641 6.394 ( 0.410 -1.028 -0.526) 1.225 6.528 ( -1.082 -0.069 -2.499) 2.724 6.552 ( -0.675 -0.759 0.400) 1.092 6.590 ( -0.680 -0.994 -0.573) 1.334 6.672 ( -0.732 -1.300 -2.364) 2.795 6.715 ( 0.425 -0.804 -2.229) 2.407 6.783 ( 0.852 -0.065 2.756) 2.885 6.910 ( 0.303 -0.291 -0.992) 1.077 7.625 ( 0.161 -0.301 1.007) 1.064 7.650 ( -0.010 -0.159 0.518) 0.542 ======================= Grid point 39 (21/39) ======================= q-point: (-0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 2.062 5.138 6.236) 8.339 0.643 ( -2.890 3.662 1.310) 4.845 0.687 ( -2.784 4.960 4.950) 7.541 0.810 ( -3.507 1.125 2.739) 4.590 0.819 ( -3.815 1.414 1.847) 4.469 0.964 ( 4.147 0.751 2.254) 4.779 1.011 ( 2.227 -1.018 0.416) 2.483 1.072 ( 1.064 -3.134 -0.010) 3.310 1.079 ( -0.849 2.502 0.125) 2.645 1.118 ( -1.664 -3.085 2.668) 4.406 1.149 ( 5.417 -0.995 -1.577) 5.729 1.205 ( -1.462 -0.532 2.351) 2.819 1.249 ( -3.230 0.183 -0.091) 3.236 1.395 ( 2.389 -0.259 -2.471) 3.447 1.443 ( -1.901 -0.837 4.064) 4.564 1.461 ( -1.533 0.350 0.358) 1.612 1.518 ( 2.557 -2.110 -0.470) 3.348 1.566 ( -2.039 -1.408 0.985) 2.666 1.576 ( -0.478 -2.143 0.371) 2.227 1.607 ( 1.168 -0.931 -1.746) 2.298 1.635 ( -1.596 -0.342 0.042) 1.632 1.690 ( 1.363 1.367 -1.250) 2.300 1.733 ( -0.454 0.574 0.948) 1.198 1.758 ( -4.279 0.996 1.723) 4.719 1.848 ( -0.959 0.794 0.115) 1.250 1.886 ( 3.229 -1.298 -0.514) 3.518 1.897 ( -0.316 1.617 -0.887) 1.871 1.954 ( -1.752 -0.866 0.924) 2.162 2.028 ( 2.431 2.066 -1.413) 3.490 2.043 ( -1.053 1.434 -2.025) 2.695 2.064 ( 0.989 2.104 -0.244) 2.337 2.078 ( 2.165 -1.144 -1.415) 2.828 2.138 ( -0.833 -1.106 1.829) 2.294 2.185 ( 0.095 -1.974 -1.758) 2.645 2.217 ( -1.224 1.810 -0.359) 2.214 2.235 ( -2.633 1.116 -0.032) 2.860 2.321 ( -0.397 1.579 -0.825) 1.825 2.335 ( 1.125 -0.399 -3.389) 3.593 2.344 ( -0.044 -0.363 -0.942) 1.010 2.407 ( -0.228 2.460 -1.195) 2.744 2.421 ( 0.672 -2.026 -3.066) 3.736 2.467 ( -1.099 -0.637 -2.279) 2.609 2.515 ( 0.946 0.275 1.527) 1.818 2.532 ( 1.466 -0.569 0.235) 1.590 2.564 ( -0.510 0.175 -2.311) 2.373 2.592 ( 0.077 0.088 -0.427) 0.443 2.665 ( 2.604 3.587 2.981) 5.342 2.698 ( 1.981 0.821 0.161) 2.150 2.749 ( 0.065 -0.790 -0.406) 0.891 2.771 ( 0.600 0.039 -1.718) 1.820 2.925 ( -2.064 1.402 0.717) 2.596 3.019 ( -3.553 1.210 1.106) 3.913 3.059 ( -3.165 0.264 0.653) 3.243 3.097 ( 1.998 2.079 -0.153) 2.887 3.128 ( -1.264 -2.034 -0.910) 2.562 3.158 ( -1.124 -1.314 -1.104) 2.052 3.226 ( 1.714 0.206 0.835) 1.917 3.261 ( 1.765 -2.094 1.733) 3.241 3.329 ( -0.070 -0.593 0.952) 1.124 3.371 ( 2.847 -2.792 1.780) 4.367 3.561 ( -0.269 -0.974 1.350) 1.686 3.594 ( 0.270 0.408 2.081) 2.138 3.621 ( -2.128 -0.463 -0.204) 2.187 3.689 ( 0.773 -1.572 -0.194) 1.763 3.728 ( 0.235 0.136 -0.110) 0.293 3.787 ( -1.623 -1.927 1.308) 2.838 3.793 ( 1.286 0.309 0.369) 1.373 3.869 ( 0.839 1.691 0.487) 1.949 3.890 ( 0.264 -1.017 -0.804) 1.323 3.990 ( -0.715 2.240 -2.389) 3.352 4.196 ( 1.237 1.443 1.019) 2.157 4.292 ( 0.279 -1.254 -0.788) 1.507 4.752 ( 0.603 -1.441 2.123) 2.635 4.848 ( -0.247 5.321 -0.033) 5.327 6.419 ( 0.714 -1.122 0.017) 1.330 6.517 ( -0.730 -0.324 -2.739) 2.853 6.563 ( -0.413 -1.307 0.395) 1.427 6.597 ( 0.087 -0.711 0.306) 0.779 6.687 ( 0.007 -1.182 -2.797) 3.036 6.734 ( 0.292 -1.399 -1.736) 2.249 6.814 ( 1.458 -1.906 2.204) 3.259 6.904 ( -1.162 0.622 -1.555) 2.038 7.636 ( 0.291 -0.332 1.011) 1.103 7.653 ( -0.162 -0.164 0.580) 0.624 ======================= Grid point 43 (22/39) ======================= q-point: (-0.40 -0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( -5.017 0.000 -0.357) 5.030 0.664 ( -7.110 0.000 -0.593) 7.134 0.802 ( -10.067 0.000 2.351) 10.337 0.852 ( -4.834 0.000 4.934) 6.908 0.876 ( -2.671 0.000 5.806) 6.391 0.945 ( 3.917 -0.000 2.463) 4.627 1.012 ( 4.131 -0.000 0.755) 4.199 1.016 ( 4.935 -0.000 2.111) 5.368 1.085 ( 2.153 -0.000 -0.911) 2.338 1.087 ( 6.936 -0.000 -2.079) 7.241 1.136 ( -2.588 0.000 3.808) 4.605 1.228 ( -3.988 0.000 -0.112) 3.990 1.291 ( -3.086 0.000 0.243) 3.096 1.388 ( 2.696 -0.000 -4.479) 5.228 1.435 ( 3.565 -0.000 0.262) 3.575 1.447 ( -1.200 0.000 3.640) 3.832 1.474 ( -2.891 0.000 4.109) 5.024 1.502 ( -0.242 0.000 2.197) 2.210 1.551 ( -2.703 0.000 -2.897) 3.962 1.568 ( -0.035 0.000 0.629) 0.630 1.630 ( -0.839 0.000 0.877) 1.214 1.713 ( 2.205 -0.000 2.259) 3.157 1.783 ( 0.870 -0.000 -0.346) 0.936 1.808 ( -4.370 0.000 1.455) 4.606 1.847 ( -1.174 0.000 -0.068) 1.176 1.886 ( 1.786 -0.000 -0.022) 1.786 1.906 ( -0.301 0.000 1.605) 1.632 1.949 ( -1.777 0.000 0.448) 1.833 1.992 ( 2.723 -0.000 -1.796) 3.262 2.050 ( 2.656 -0.000 -1.763) 3.188 2.067 ( -1.675 0.000 -2.531) 3.036 2.091 ( 2.591 -0.000 -3.051) 4.003 2.103 ( -1.105 0.000 -3.293) 3.473 2.157 ( 0.416 -0.000 -0.681) 0.798 2.277 ( 0.645 -0.000 -0.082) 0.650 2.289 ( 0.439 -0.000 -2.429) 2.468 2.302 ( 0.305 -0.000 -2.380) 2.400 2.323 ( -3.918 0.000 -1.784) 4.305 2.335 ( 0.440 -0.000 -2.752) 2.787 2.408 ( -0.346 0.000 0.738) 0.815 2.415 ( -0.330 0.000 0.422) 0.535 2.457 ( -3.330 0.000 -2.670) 4.268 2.543 ( 1.492 -0.000 -0.935) 1.761 2.552 ( -1.269 0.000 1.701) 2.122 2.589 ( -1.857 0.000 -0.891) 2.060 2.599 ( 3.938 -0.000 3.852) 5.509 2.703 ( 1.006 -0.000 3.153) 3.310 2.747 ( 1.350 -0.000 -0.799) 1.569 2.803 ( 1.964 -0.000 0.459) 2.017 2.804 ( -1.668 0.000 -0.345) 1.703 2.920 ( -0.882 0.000 -1.603) 1.830 2.991 ( 0.662 -0.000 -1.045) 1.237 3.042 ( 1.231 -0.000 -1.482) 1.927 3.048 ( -6.625 0.000 -1.473) 6.787 3.105 ( 1.909 -0.000 -1.476) 2.413 3.143 ( 0.800 -0.000 1.458) 1.663 3.228 ( -0.952 0.000 -0.420) 1.040 3.230 ( -0.415 0.000 5.678) 5.693 3.306 ( 0.895 -0.000 -0.076) 0.898 3.325 ( 1.940 -0.000 3.953) 4.404 3.548 ( -0.606 0.000 1.571) 1.683 3.595 ( -0.082 0.000 0.525) 0.531 3.612 ( -1.780 0.000 -0.879) 1.985 3.685 ( 0.429 -0.000 2.628) 2.663 3.720 ( -0.490 0.000 -0.020) 0.490 3.750 ( -1.035 0.000 -0.132) 1.043 3.803 ( 2.363 -0.000 -0.176) 2.369 3.871 ( 0.948 -0.000 -0.830) 1.260 3.908 ( -0.326 0.000 2.220) 2.244 4.025 ( -0.607 0.000 -2.785) 2.851 4.239 ( 1.415 -0.000 0.031) 1.415 4.256 ( 2.493 -0.000 -0.322) 2.514 4.727 ( 0.403 -0.000 2.902) 2.930 4.955 ( 1.514 -0.000 -1.505) 2.135 6.399 ( 1.579 -0.000 -0.107) 1.582 6.500 ( -1.728 0.000 -3.867) 4.235 6.540 ( -0.326 0.000 0.715) 0.786 6.575 ( -0.463 0.000 0.274) 0.538 6.650 ( -0.282 0.000 -2.016) 2.035 6.716 ( 0.858 -0.000 -2.333) 2.486 6.802 ( 1.465 -0.000 2.380) 2.794 6.912 ( 0.384 -0.000 -0.774) 0.864 7.631 ( 0.732 -0.000 1.085) 1.309 7.650 ( 0.011 -0.000 0.510) 0.511 ======================= Grid point 44 (23/39) ======================= q-point: (-0.20 -0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( -8.331 -2.631 2.299) 9.034 0.622 ( -9.559 -6.117 -0.196) 11.351 0.667 ( -7.676 0.855 1.602) 7.888 0.764 ( 1.735 6.408 5.780) 8.802 0.870 ( -1.331 1.955 4.328) 4.932 1.011 ( 4.001 -1.899 1.637) 4.722 1.046 ( 0.973 1.765 -1.762) 2.677 1.072 ( 3.598 0.693 4.632) 5.906 1.104 ( 1.882 -0.591 0.413) 2.015 1.126 ( -5.860 0.949 5.499) 8.092 1.152 ( -1.549 -2.048 0.290) 2.584 1.192 ( 5.840 -0.279 -0.735) 5.893 1.217 ( -3.078 0.656 -1.167) 3.357 1.390 ( -2.626 0.587 -0.790) 2.804 1.408 ( 0.056 0.630 -1.126) 1.292 1.451 ( -1.086 0.453 1.807) 2.156 1.504 ( 0.160 -3.477 -0.727) 3.556 1.527 ( -1.041 -0.485 -2.839) 3.062 1.550 ( 3.261 -1.815 1.483) 4.016 1.585 ( 0.329 -0.897 0.403) 1.037 1.634 ( 1.851 0.096 0.277) 1.874 1.725 ( -3.398 1.679 1.156) 3.962 1.747 ( 0.919 -0.147 0.951) 1.330 1.781 ( 1.678 3.595 -0.421) 3.990 1.837 ( -0.764 -0.268 0.367) 0.889 1.902 ( 0.183 -1.315 0.317) 1.364 1.919 ( 2.866 0.281 0.531) 2.928 1.922 ( -1.277 0.519 -0.190) 1.391 2.024 ( -2.455 0.352 -1.519) 2.908 2.058 ( 1.291 -1.604 -0.802) 2.209 2.067 ( 0.732 -0.658 -2.714) 2.887 2.103 ( -0.156 -0.721 0.451) 0.864 2.118 ( 0.663 -2.132 -2.665) 3.477 2.147 ( -1.748 0.181 0.500) 1.827 2.242 ( -0.685 1.804 0.289) 1.951 2.255 ( -1.199 3.457 0.751) 3.735 2.286 ( -2.855 -0.651 -1.976) 3.532 2.327 ( 0.443 -2.083 -3.312) 3.937 2.357 ( 0.576 -0.176 -1.940) 2.031 2.398 ( 0.924 -0.230 -0.811) 1.251 2.423 ( -0.511 0.125 -1.704) 1.784 2.429 ( -0.589 -0.815 -1.085) 1.479 2.508 ( -1.591 1.040 0.105) 1.904 2.558 ( -0.057 0.193 0.768) 0.794 2.566 ( -0.202 1.064 -1.866) 2.157 2.650 ( 4.078 1.400 3.574) 5.600 2.714 ( -0.477 -0.680 1.211) 1.468 2.739 ( 0.591 4.259 -0.164) 4.303 2.768 ( 1.684 -0.124 -0.769) 1.856 2.792 ( 0.267 3.651 -1.224) 3.860 2.910 ( -1.431 -0.424 -0.695) 1.647 2.936 ( -8.568 -1.154 1.437) 8.764 3.033 ( 1.230 -1.600 -0.863) 2.195 3.085 ( 0.738 -2.495 -0.260) 2.615 3.135 ( -0.647 1.614 1.324) 2.185 3.154 ( 1.334 0.289 -1.478) 2.012 3.206 ( 0.253 -3.232 -0.762) 3.330 3.254 ( -0.834 -1.488 2.827) 3.302 3.333 ( 2.281 -0.467 0.474) 2.376 3.360 ( 0.611 -1.549 3.211) 3.617 3.560 ( 1.536 -0.480 0.145) 1.616 3.592 ( -1.860 -0.219 -0.206) 1.884 3.599 ( 0.443 -0.280 0.989) 1.119 3.686 ( 0.094 0.056 1.098) 1.104 3.718 ( -1.259 -1.347 0.759) 1.994 3.754 ( 0.763 -0.447 -0.442) 0.989 3.824 ( 1.701 0.715 0.277) 1.866 3.889 ( 1.067 -0.006 -0.648) 1.249 3.897 ( -0.085 0.614 1.344) 1.480 3.999 ( -1.421 1.333 -2.005) 2.796 4.249 ( 2.604 1.501 -0.075) 3.007 4.289 ( 1.449 0.192 -0.151) 1.469 4.742 ( 0.278 -0.998 2.791) 2.977 4.925 ( -0.174 5.228 -2.038) 5.613 6.425 ( 1.748 -0.258 0.549) 1.850 6.490 ( -0.656 -1.392 -3.580) 3.897 6.545 ( 0.101 -0.619 0.798) 1.015 6.581 ( 0.028 -1.206 0.356) 1.258 6.659 ( 0.162 -1.396 -1.394) 1.980 6.732 ( 1.172 -0.882 -2.644) 3.023 6.824 ( 1.675 -0.133 2.212) 2.778 6.907 ( -0.257 1.067 -0.992) 1.479 7.642 ( 0.657 0.143 0.954) 1.167 7.652 ( 0.078 -0.081 0.696) 0.705 ======================= Grid point 49 (24/39) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( -12.339 0.000 3.334) 12.781 0.426 ( -9.945 0.000 6.679) 11.980 0.575 ( -6.694 0.000 1.835) 6.941 0.859 ( -0.815 0.000 4.066) 4.147 0.879 ( 3.771 -0.000 3.497) 5.143 0.917 ( -18.659 0.000 13.215) 22.864 1.040 ( 2.810 -0.000 2.014) 3.458 1.082 ( 1.235 -0.000 -0.395) 1.296 1.083 ( 0.298 -0.000 -2.234) 2.254 1.152 ( -4.546 0.000 -2.068) 4.994 1.187 ( 4.269 -0.000 3.625) 5.601 1.194 ( 5.852 -0.000 -2.055) 6.202 1.289 ( 8.277 -0.000 -2.900) 8.771 1.371 ( -1.267 0.000 -4.881) 5.043 1.445 ( 0.170 -0.000 -1.857) 1.865 1.449 ( 0.483 -0.000 4.022) 4.051 1.460 ( 0.384 -0.000 -1.091) 1.156 1.514 ( -0.169 0.000 -3.266) 3.271 1.584 ( 0.443 -0.000 0.142) 0.465 1.595 ( 3.935 -0.000 0.918) 4.041 1.664 ( 3.223 -0.000 0.322) 3.239 1.672 ( -4.031 0.000 0.684) 4.089 1.764 ( -0.138 0.000 1.781) 1.786 1.821 ( -0.729 0.000 -0.384) 0.824 1.825 ( -0.572 0.000 -0.780) 0.967 1.895 ( 2.159 -0.000 2.216) 3.094 1.942 ( 1.283 -0.000 -1.141) 1.717 1.959 ( 1.633 -0.000 2.904) 3.332 1.986 ( -3.769 0.000 -0.630) 3.821 2.045 ( 1.349 -0.000 -2.043) 2.449 2.056 ( -0.961 0.000 0.313) 1.010 2.073 ( -2.547 0.000 0.011) 2.547 2.098 ( 0.925 -0.000 -4.235) 4.335 2.128 ( -2.238 0.000 1.513) 2.702 2.224 ( -4.379 0.000 -1.464) 4.617 2.245 ( -0.324 0.000 1.071) 1.119 2.268 ( -2.226 0.000 -0.558) 2.294 2.313 ( 0.070 -0.000 -1.080) 1.082 2.346 ( -0.332 0.000 1.220) 1.265 2.401 ( 0.781 -0.000 -2.726) 2.835 2.423 ( 0.356 -0.000 0.307) 0.470 2.452 ( 2.809 -0.000 -1.284) 3.088 2.494 ( -1.380 0.000 0.310) 1.415 2.546 ( -0.739 0.000 -2.618) 2.721 2.601 ( 2.042 -0.000 1.481) 2.523 2.672 ( -2.054 0.000 2.857) 3.518 2.685 ( -2.204 0.000 -0.735) 2.324 2.768 ( -0.145 0.000 -2.798) 2.802 2.803 ( -7.781 0.000 0.356) 7.790 2.828 ( 4.481 -0.000 0.262) 4.488 2.843 ( 1.029 -0.000 0.100) 1.034 2.884 ( -0.757 0.000 -0.135) 0.769 3.050 ( 3.696 -0.000 0.460) 3.724 3.090 ( 1.787 -0.000 -0.708) 1.922 3.147 ( -0.924 0.000 1.580) 1.830 3.155 ( 0.254 -0.000 -3.308) 3.318 3.190 ( -1.903 0.000 -1.259) 2.282 3.195 ( -2.269 0.000 2.990) 3.754 3.353 ( -0.636 0.000 3.377) 3.436 3.360 ( 1.390 -0.000 0.796) 1.602 3.567 ( -1.736 0.000 0.372) 1.775 3.583 ( 2.435 -0.000 -0.386) 2.465 3.610 ( 1.921 -0.000 0.055) 1.922 3.690 ( -0.463 0.000 2.128) 2.178 3.690 ( -0.374 0.000 -1.078) 1.141 3.768 ( 1.136 -0.000 -0.408) 1.207 3.846 ( 0.758 -0.000 0.577) 0.952 3.898 ( -0.471 0.000 2.223) 2.272 3.899 ( 0.168 -0.000 -0.666) 0.687 3.989 ( -1.180 0.000 -1.329) 1.777 4.287 ( 2.333 -0.000 -0.969) 2.527 4.332 ( 3.004 -0.000 -0.851) 3.122 4.738 ( -0.356 0.000 2.987) 3.008 4.960 ( -2.000 0.000 -7.063) 7.341 6.456 ( 3.105 -0.000 2.188) 3.799 6.462 ( -0.399 0.000 -2.889) 2.917 6.551 ( 0.983 -0.000 1.715) 1.977 6.573 ( 0.257 -0.000 0.027) 0.259 6.655 ( 1.226 -0.000 0.624) 1.375 6.725 ( 0.197 -0.000 -2.193) 2.202 6.846 ( 1.305 -0.000 1.242) 1.802 6.916 ( 0.125 -0.000 -1.148) 1.155 7.651 ( -0.082 0.000 0.720) 0.724 7.657 ( 0.834 -0.000 0.969) 1.279 ======================= Grid point 50 (25/39) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 3.855 -0.000 8.460) 9.297 0.561 ( -1.436 0.000 0.705) 1.600 0.695 ( 3.880 -0.000 14.876) 15.373 0.841 ( -4.223 0.000 0.801) 4.298 0.885 ( 1.666 -0.000 -3.283) 3.681 0.975 ( -6.278 0.000 -10.880) 12.562 1.026 ( -3.637 0.000 13.849) 14.318 1.045 ( -0.042 0.000 -0.678) 0.680 1.094 ( 5.383 -0.000 -1.105) 5.495 1.139 ( -1.202 0.000 1.039) 1.589 1.165 ( 3.085 -0.000 -0.454) 3.118 1.239 ( 2.040 -0.000 -0.104) 2.043 1.297 ( 1.084 -0.000 -5.668) 5.771 1.341 ( 2.478 -0.000 -5.345) 5.892 1.380 ( -4.276 0.000 2.810) 5.117 1.458 ( 2.763 -0.000 -3.560) 4.506 1.563 ( 2.921 -0.000 3.350) 4.445 1.595 ( -0.362 0.000 2.156) 2.186 1.640 ( -0.314 0.000 -1.408) 1.443 1.643 ( 2.241 -0.000 -1.376) 2.630 1.689 ( -0.911 0.000 1.597) 1.838 1.691 ( -2.761 0.000 0.505) 2.807 1.758 ( -0.270 0.000 1.643) 1.665 1.800 ( 0.651 -0.000 -0.731) 0.979 1.851 ( -0.562 0.000 1.425) 1.532 1.881 ( 2.452 -0.000 1.990) 3.158 1.887 ( -5.045 0.000 -1.080) 5.159 1.915 ( -1.979 0.000 -1.342) 2.391 1.944 ( -3.966 0.000 -0.926) 4.072 1.945 ( 4.719 -0.000 -0.896) 4.803 2.084 ( 0.829 -0.000 0.364) 0.905 2.095 ( 1.009 -0.000 1.497) 1.805 2.112 ( -2.444 0.000 -2.591) 3.562 2.126 ( -0.539 0.000 -0.569) 0.784 2.214 ( -0.816 0.000 1.590) 1.787 2.225 ( 4.292 -0.000 0.835) 4.372 2.285 ( 1.682 -0.000 1.043) 1.979 2.318 ( -2.625 0.000 -3.196) 4.136 2.368 ( 0.621 -0.000 2.960) 3.025 2.402 ( -1.965 0.000 -0.599) 2.054 2.404 ( -0.357 0.000 -0.088) 0.368 2.428 ( 0.403 -0.000 -1.834) 1.878 2.497 ( 4.630 -0.000 -0.767) 4.693 2.533 ( -2.472 0.000 -3.846) 4.572 2.560 ( 2.092 -0.000 0.608) 2.179 2.577 ( -1.921 0.000 -0.765) 2.068 2.703 ( 0.727 -0.000 1.680) 1.831 2.712 ( -1.176 0.000 1.674) 2.045 2.788 ( 0.605 -0.000 2.132) 2.216 2.852 ( -1.004 0.000 -3.239) 3.391 2.872 ( 1.710 -0.000 -0.055) 1.711 2.878 ( -1.369 0.000 -0.846) 1.609 3.057 ( -3.735 0.000 0.534) 3.774 3.072 ( -0.012 0.000 -1.157) 1.157 3.131 ( -1.471 0.000 0.775) 1.662 3.144 ( 2.092 -0.000 -0.477) 2.146 3.156 ( -2.773 0.000 1.095) 2.982 3.179 ( 3.682 -0.000 -1.017) 3.820 3.390 ( 0.119 -0.000 1.085) 1.092 3.393 ( 0.839 -0.000 0.444) 0.949 3.605 ( 1.125 -0.000 1.975) 2.273 3.628 ( 0.008 -0.000 -0.356) 0.356 3.652 ( 2.574 -0.000 -1.266) 2.869 3.654 ( -0.145 0.000 -1.502) 1.509 3.740 ( 0.019 -0.000 3.377) 3.377 3.784 ( -0.439 0.000 -0.319) 0.542 3.831 ( -0.734 0.000 0.176) 0.755 3.848 ( -1.804 0.000 -0.958) 2.043 3.940 ( 0.068 -0.000 1.345) 1.347 3.959 ( -0.363 0.000 -0.642) 0.737 4.258 ( -2.435 0.000 0.829) 2.572 4.287 ( 0.922 -0.000 -1.843) 2.061 4.765 ( -1.938 0.000 1.722) 2.592 4.788 ( 1.237 -0.000 -0.506) 1.337 6.456 ( 2.077 -0.000 0.237) 2.090 6.477 ( -2.132 0.000 -1.621) 2.678 6.607 ( 0.952 -0.000 1.609) 1.869 6.651 ( -1.290 0.000 -1.593) 2.049 6.668 ( 2.099 -0.000 2.525) 3.283 6.737 ( 0.271 -0.000 -3.015) 3.027 6.864 ( -1.348 0.000 0.443) 1.419 6.882 ( 1.035 -0.000 -1.335) 1.689 7.671 ( 0.074 -0.000 0.760) 0.763 7.677 ( -0.402 0.000 0.242) 0.470 ======================= Grid point 51 (26/39) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 5.097 -2.112 5.495) 7.787 0.595 ( 1.796 -3.837 -0.390) 4.254 0.759 ( 1.213 -0.385 7.663) 7.768 0.796 ( -2.925 -0.735 5.891) 6.618 0.857 ( -1.758 2.016 -5.155) 5.808 0.970 ( 0.624 -3.308 -4.011) 5.236 1.050 ( 1.246 0.419 6.072) 6.212 1.067 ( 3.482 -2.386 0.134) 4.223 1.094 ( 0.157 1.874 1.538) 2.429 1.145 ( 3.641 1.114 0.748) 3.880 1.204 ( 2.337 0.672 -2.809) 3.715 1.246 ( -1.280 -0.495 0.357) 1.418 1.321 ( -3.054 1.253 2.414) 4.090 1.347 ( 0.143 0.634 -3.205) 3.270 1.361 ( 5.507 -1.719 -6.480) 8.676 1.487 ( 2.753 -0.114 -2.643) 3.819 1.551 ( -2.882 1.388 2.656) 4.158 1.596 ( -2.257 -0.249 -1.328) 2.630 1.607 ( -2.229 1.219 -1.097) 2.767 1.627 ( -1.314 0.661 0.377) 1.518 1.646 ( -2.218 -0.692 0.454) 2.367 1.702 ( -1.225 1.195 1.920) 2.572 1.727 ( 1.684 0.007 1.653) 2.360 1.780 ( -4.146 0.088 0.619) 4.193 1.844 ( -1.598 0.538 0.227) 1.701 1.860 ( -0.811 0.901 0.991) 1.566 1.900 ( -0.783 0.823 -2.820) 3.040 1.926 ( 3.053 -0.818 0.295) 3.175 1.953 ( 2.395 -4.076 0.978) 4.828 1.994 ( 3.845 -0.012 0.457) 3.873 2.077 ( -2.153 0.746 3.362) 4.061 2.082 ( -1.538 0.221 -0.304) 1.583 2.112 ( -0.931 -2.737 -1.450) 3.234 2.139 ( 1.630 -0.886 0.562) 1.938 2.204 ( -3.098 -0.916 0.941) 3.364 2.250 ( -3.057 1.868 -2.935) 4.632 2.275 ( 2.406 -1.141 -0.710) 2.756 2.313 ( 2.415 0.194 0.432) 2.461 2.365 ( -0.460 2.737 0.239) 2.786 2.379 ( 0.278 0.836 -0.164) 0.896 2.392 ( -1.067 -0.957 -0.871) 1.677 2.453 ( 2.939 0.223 -0.662) 3.021 2.514 ( -1.040 -0.503 -4.217) 4.372 2.539 ( 1.678 0.818 0.556) 1.948 2.554 ( -1.849 0.718 -1.968) 2.794 2.590 ( 2.139 0.071 0.667) 2.241 2.682 ( 1.225 2.767 1.513) 3.383 2.687 ( 1.295 1.964 0.044) 2.353 2.770 ( 0.409 2.108 1.179) 2.450 2.810 ( 1.784 2.545 -0.965) 3.254 2.895 ( -1.750 -1.703 1.084) 2.672 2.919 ( -3.033 -5.648 -1.741) 6.643 3.031 ( -2.634 -2.522 2.410) 4.371 3.059 ( -1.114 0.294 0.278) 1.185 3.141 ( -1.781 -1.419 0.521) 2.336 3.162 ( 1.310 -1.201 -0.108) 1.781 3.168 ( 0.797 -1.960 0.129) 2.119 3.240 ( 3.199 -2.245 -1.036) 4.043 3.393 ( 1.724 1.407 0.822) 2.372 3.412 ( 2.642 0.449 -0.836) 2.807 3.614 ( 0.036 0.712 -0.524) 0.885 3.627 ( 1.197 -0.219 1.166) 1.686 3.669 ( -0.346 -1.768 -1.922) 2.634 3.695 ( 0.595 0.377 -0.133) 0.717 3.725 ( 0.700 0.841 2.017) 2.295 3.759 ( -0.941 0.872 -1.687) 2.119 3.831 ( -0.291 -0.837 2.096) 2.276 3.833 ( -1.340 -0.975 -0.198) 1.669 3.925 ( -0.981 1.882 0.974) 2.335 3.946 ( -0.497 0.597 -0.443) 0.894 4.231 ( -1.315 0.436 2.216) 2.613 4.288 ( 0.146 0.421 -1.389) 1.458 4.756 ( -1.226 -1.266 1.474) 2.297 4.810 ( 2.043 0.208 0.031) 2.054 6.444 ( -2.090 0.088 -1.074) 2.351 6.480 ( 1.615 0.339 -0.000) 1.650 6.610 ( 0.087 0.870 1.414) 1.663 6.622 ( -1.493 0.601 -1.757) 2.383 6.685 ( 0.082 0.738 1.110) 1.336 6.727 ( -0.506 -0.152 -3.146) 3.190 6.843 ( -1.919 -0.116 0.187) 1.932 6.884 ( 0.601 0.866 -0.626) 1.226 7.666 ( -0.685 0.382 0.510) 0.935 7.672 ( -0.189 0.089 0.645) 0.678 ======================= Grid point 52 (27/39) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 2.102 -0.180 1.662) 2.685 0.665 ( 1.747 -1.321 -0.155) 2.196 0.755 ( -2.680 0.499 -1.681) 3.203 0.812 ( -0.524 -1.095 7.620) 7.717 0.816 ( -0.335 -0.858 2.671) 2.825 0.985 ( 0.453 1.682 -2.710) 3.222 1.069 ( -0.503 -1.694 2.602) 3.145 1.091 ( 1.843 -1.672 -0.474) 2.533 1.150 ( 4.131 -0.193 1.012) 4.258 1.188 ( -0.441 -1.851 0.351) 1.935 1.197 ( 1.616 3.488 0.733) 3.914 1.251 ( 1.869 -0.214 2.469) 3.104 1.258 ( -2.136 3.416 0.905) 4.130 1.322 ( -0.863 0.263 -3.078) 3.208 1.414 ( 2.616 1.043 -3.949) 4.850 1.466 ( -3.314 0.720 -0.401) 3.415 1.526 ( -2.518 0.188 -1.343) 2.860 1.574 ( 0.032 -0.487 1.340) 1.426 1.599 ( 1.137 -0.875 0.265) 1.459 1.627 ( -0.562 -1.927 0.284) 2.027 1.630 ( -1.299 1.102 1.889) 2.544 1.683 ( 1.747 0.308 0.189) 1.783 1.720 ( -2.252 -0.883 0.505) 2.471 1.750 ( -1.826 0.280 2.397) 3.026 1.823 ( -0.060 1.613 -1.727) 2.364 1.844 ( 0.228 0.236 1.070) 1.119 1.876 ( -0.410 0.355 -4.440) 4.473 1.978 ( 3.337 -0.685 0.830) 3.507 2.001 ( 1.010 0.225 -0.318) 1.083 2.042 ( -2.368 -2.832 4.117) 5.530 2.075 ( 0.951 -2.337 1.631) 3.004 2.085 ( -0.061 -1.322 1.486) 1.990 2.143 ( -1.731 -1.269 -0.671) 2.249 2.149 ( 0.433 -0.681 -2.371) 2.504 2.186 ( -0.503 -0.373 -1.458) 1.587 2.215 ( 0.412 -0.719 0.139) 0.840 2.290 ( -0.222 5.373 0.192) 5.381 2.307 ( 1.155 0.558 -0.947) 1.595 2.336 ( 0.944 0.616 -0.471) 1.222 2.377 ( 0.455 0.353 -1.583) 1.684 2.396 ( -1.066 -1.457 -1.655) 2.449 2.460 ( 1.586 2.952 0.930) 3.477 2.472 ( -3.838 0.904 -1.900) 4.377 2.504 ( 0.388 0.672 -3.512) 3.597 2.546 ( 0.603 -0.421 -0.160) 0.753 2.626 ( 1.480 -0.921 0.269) 1.764 2.687 ( 3.100 0.960 0.561) 3.293 2.725 ( 2.341 -0.423 0.994) 2.578 2.747 ( -0.795 0.132 0.652) 1.037 2.786 ( -0.117 1.732 -0.638) 1.850 2.882 ( -2.615 -1.284 0.542) 2.963 2.956 ( -1.760 -2.768 -0.006) 3.280 3.043 ( -0.175 -0.265 -0.260) 0.411 3.069 ( -0.579 -2.723 2.106) 3.491 3.131 ( 0.271 1.161 -0.436) 1.270 3.152 ( -0.007 0.824 -1.070) 1.351 3.239 ( -0.323 -3.878 1.339) 4.116 3.304 ( 1.781 -1.177 -0.144) 2.139 3.392 ( 1.448 1.620 0.928) 2.362 3.430 ( 1.252 0.794 -0.743) 1.658 3.604 ( -0.452 0.521 -0.060) 0.693 3.643 ( -1.150 2.550 3.162) 4.222 3.643 ( 0.221 0.048 1.472) 1.489 3.681 ( -0.545 -0.930 -1.984) 2.258 3.707 ( -0.506 0.664 -1.048) 1.340 3.804 ( 3.793 -1.679 -1.736) 4.497 3.829 ( -2.415 -0.311 1.621) 2.925 3.853 ( 0.282 -1.680 0.505) 1.777 3.876 ( -0.448 2.219 -0.190) 2.271 3.931 ( -0.500 0.407 -0.648) 0.914 4.223 ( 0.096 -0.201 1.433) 1.450 4.277 ( -0.645 0.236 -0.745) 1.013 4.771 ( -0.582 -1.730 0.579) 1.915 4.826 ( 1.203 0.570 0.514) 1.427 6.424 ( -1.263 -0.480 -0.734) 1.537 6.486 ( 1.272 1.169 -0.270) 1.749 6.591 ( -0.479 0.460 0.810) 1.047 6.606 ( -0.503 0.468 -0.801) 1.055 6.658 ( -1.085 0.778 -1.905) 2.326 6.726 ( 0.760 0.581 -0.495) 1.077 6.828 ( -1.483 -1.049 -0.271) 1.836 6.877 ( 0.420 0.685 0.081) 0.807 7.654 ( -0.448 0.125 0.444) 0.643 7.670 ( -0.045 0.013 0.618) 0.620 ======================= Grid point 53 (28/39) ======================= q-point: (-0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( -0.910 2.699 1.832) 3.386 0.647 ( -2.472 3.956 1.007) 4.773 0.694 ( -0.975 2.487 4.184) 4.964 0.832 ( 0.051 -2.654 3.464) 4.364 0.861 ( -0.197 -3.042 2.499) 3.942 0.959 ( -1.094 0.777 -1.465) 1.987 1.086 ( 0.759 -0.841 -1.008) 1.516 1.129 ( -0.236 2.770 -0.043) 2.781 1.142 ( -0.223 2.257 -0.232) 2.280 1.169 ( -1.279 2.377 0.705) 2.789 1.202 ( 2.139 -0.085 -0.922) 2.331 1.236 ( -1.825 -6.201 4.336) 7.784 1.259 ( -1.384 0.884 3.167) 3.567 1.321 ( 0.351 0.147 -2.475) 2.504 1.379 ( -0.725 2.740 -1.499) 3.206 1.454 ( 0.635 -0.751 0.745) 1.233 1.505 ( -0.363 1.674 0.823) 1.900 1.538 ( -0.898 -0.368 2.354) 2.546 1.608 ( 0.337 0.771 0.594) 1.030 1.645 ( -0.375 2.289 1.395) 2.707 1.663 ( 0.462 -0.152 -0.020) 0.487 1.665 ( 1.915 -2.230 -1.513) 3.306 1.733 ( 1.111 -0.955 -0.016) 1.465 1.781 ( 3.400 -1.764 0.032) 3.830 1.816 ( -0.796 -0.618 0.634) 1.191 1.832 ( -1.425 -1.316 -0.987) 2.176 1.867 ( -0.384 -0.446 -3.943) 3.987 1.988 ( -0.807 1.182 -0.052) 1.432 2.022 ( -0.501 -0.966 -0.246) 1.116 2.050 ( -2.790 -0.769 2.151) 3.606 2.073 ( 0.159 1.450 0.930) 1.730 2.118 ( 3.261 2.428 -0.557) 4.104 2.135 ( -0.321 -0.635 -2.542) 2.640 2.147 ( 1.231 3.057 -0.804) 3.393 2.199 ( 1.663 -1.320 -1.260) 2.469 2.220 ( -1.064 1.009 0.148) 1.474 2.272 ( 1.353 -2.454 1.655) 3.254 2.294 ( -0.616 0.741 -0.793) 1.248 2.331 ( 0.370 0.254 0.255) 0.516 2.381 ( -0.772 -1.254 -2.245) 2.685 2.395 ( -1.302 -1.226 0.179) 1.798 2.442 ( 0.847 0.306 0.296) 0.948 2.447 ( 1.055 0.826 -0.906) 1.617 2.504 ( -0.193 -0.087 -1.452) 1.467 2.559 ( -0.862 -1.889 -0.367) 2.109 2.637 ( -0.441 0.028 -1.742) 1.797 2.701 ( -2.872 -0.259 -0.680) 2.963 2.726 ( 0.062 -1.811 1.414) 2.299 2.758 ( -1.096 -0.742 0.100) 1.328 2.771 ( -0.239 -0.531 0.266) 0.640 2.896 ( 2.532 -0.517 -0.836) 2.716 2.933 ( -0.691 3.453 1.728) 3.923 3.040 ( 0.474 0.360 0.047) 0.597 3.107 ( 0.508 -1.370 0.168) 1.471 3.122 ( -0.510 0.012 -0.406) 0.652 3.149 ( 1.977 0.862 -1.041) 2.394 3.257 ( 0.040 2.128 -0.323) 2.153 3.288 ( -2.355 2.191 1.259) 3.455 3.387 ( -0.560 -0.094 1.172) 1.302 3.416 ( -1.338 0.622 0.754) 1.657 3.592 ( -0.351 -0.048 0.899) 0.966 3.623 ( 1.198 1.275 2.417) 2.984 3.641 ( -0.324 0.269 1.604) 1.658 3.683 ( 0.082 -0.569 -0.603) 0.833 3.724 ( 1.114 -1.649 -1.667) 2.596 3.772 ( -2.680 2.027 1.158) 3.554 3.838 ( 0.775 0.965 0.076) 1.240 3.876 ( 0.386 -0.440 -0.869) 1.048 3.890 ( 1.869 -1.761 -1.182) 2.827 3.927 ( -0.588 -1.373 -0.568) 1.598 4.243 ( 1.122 -1.126 -0.466) 1.656 4.270 ( -0.689 -0.716 -0.243) 1.023 4.785 ( -0.738 -1.025 -0.561) 1.382 4.822 ( -0.399 0.721 0.613) 1.027 6.422 ( 0.138 -0.234 -0.719) 0.768 6.487 ( 0.958 0.230 -0.213) 1.008 6.586 ( -0.031 1.004 -0.036) 1.005 6.600 ( 0.815 -0.859 1.984) 2.311 6.647 ( 0.201 -0.276 -2.368) 2.392 6.726 ( 1.258 0.946 -0.191) 1.585 6.838 ( -0.439 -1.904 -1.045) 2.215 6.876 ( 0.437 0.347 0.200) 0.592 7.655 ( 0.125 -0.339 0.415) 0.550 7.672 ( 0.100 -0.147 0.436) 0.470 ======================= Grid point 54 (29/39) ======================= q-point: (-0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( -2.764 6.572 6.225) 9.465 0.602 ( -0.973 2.444 2.394) 3.556 0.660 ( 1.465 2.804 10.328) 10.802 0.865 ( -2.528 -2.811 -1.469) 4.056 0.900 ( -2.033 0.386 0.567) 2.146 0.966 ( 3.397 -4.474 -1.603) 5.842 1.059 ( -3.157 0.432 0.436) 3.216 1.085 ( -2.362 2.873 -6.479) 7.471 1.105 ( -6.102 0.104 9.425) 11.229 1.138 ( 3.138 0.780 -0.580) 3.285 1.179 ( -4.231 1.361 3.402) 5.597 1.228 ( 1.061 1.684 0.753) 2.128 1.300 ( 2.975 -0.097 -3.057) 4.267 1.309 ( 0.487 0.037 -2.229) 2.282 1.403 ( 1.867 -2.230 -1.836) 3.439 1.429 ( -2.630 -0.197 0.864) 2.775 1.520 ( 4.102 1.169 3.140) 5.296 1.578 ( 2.106 -1.061 1.267) 2.677 1.617 ( 2.240 0.041 1.157) 2.522 1.621 ( 0.734 0.331 -1.004) 1.287 1.656 ( 0.424 -1.399 0.286) 1.489 1.724 ( 1.107 1.020 -0.532) 1.596 1.757 ( -1.073 -1.799 0.055) 2.095 1.785 ( -1.226 -0.167 0.161) 1.248 1.841 ( 2.881 -1.196 1.286) 3.374 1.875 ( -0.239 -1.534 -1.619) 2.243 1.877 ( 2.896 -0.520 -2.081) 3.603 1.949 ( -2.265 1.438 -0.682) 2.768 1.981 ( -4.568 0.851 -1.665) 4.936 1.996 ( -4.313 0.748 -0.528) 4.409 2.065 ( 1.221 0.517 0.403) 1.386 2.100 ( 0.617 2.216 0.038) 2.301 2.138 ( 2.641 1.329 -1.459) 3.297 2.151 ( -1.148 0.418 -0.977) 1.564 2.177 ( 2.014 1.464 3.158) 4.022 2.237 ( -0.766 2.493 -0.873) 2.750 2.259 ( 1.553 -0.979 0.119) 1.839 2.321 ( -1.391 -2.912 0.493) 3.264 2.348 ( 0.583 -0.620 0.313) 0.906 2.390 ( 0.857 -0.792 -0.324) 1.211 2.411 ( -1.080 -1.814 -0.510) 2.172 2.449 ( 1.754 -0.145 0.048) 1.760 2.461 ( -1.668 0.535 -1.670) 2.420 2.512 ( 3.237 -0.175 1.110) 3.426 2.579 ( -2.044 -2.385 -1.485) 3.475 2.611 ( -2.215 0.625 -1.230) 2.609 2.675 ( -1.771 -0.409 -0.280) 1.839 2.721 ( -2.467 -2.291 -0.144) 3.370 2.771 ( -1.685 -2.291 1.476) 3.204 2.806 ( 0.270 -3.689 -1.482) 3.984 2.877 ( 1.686 4.255 1.861) 4.941 2.924 ( 3.080 2.766 -1.476) 4.395 3.055 ( 0.981 -1.080 -0.432) 1.521 3.095 ( -0.335 1.283 -1.979) 2.382 3.137 ( 0.308 -0.918 1.023) 1.408 3.157 ( 1.650 2.028 0.509) 2.664 3.178 ( -0.900 4.580 -0.879) 4.750 3.223 ( -3.449 2.506 0.211) 4.269 3.386 ( -1.093 -0.954 1.236) 1.906 3.394 ( -1.585 -0.355 1.212) 2.027 3.594 ( 0.438 0.151 1.504) 1.574 3.623 ( 0.666 0.604 0.913) 1.281 3.638 ( 0.702 0.513 0.664) 1.094 3.682 ( -0.493 1.622 -0.067) 1.697 3.724 ( -0.170 -0.518 1.708) 1.793 3.773 ( 0.351 -1.585 -0.520) 1.705 3.833 ( 0.295 0.075 -0.880) 0.931 3.871 ( -0.852 0.299 -1.413) 1.677 3.927 ( 0.801 -0.900 0.754) 1.421 3.950 ( 0.184 -1.448 -0.755) 1.643 4.271 ( 1.073 -0.709 -1.723) 2.150 4.275 ( -1.402 -1.210 -0.366) 1.888 4.783 ( -0.645 -0.208 -0.449) 0.812 4.797 ( -1.604 0.839 0.433) 1.861 6.432 ( 1.440 0.039 -0.286) 1.468 6.495 ( -0.589 -0.461 -1.012) 1.258 6.586 ( 1.184 -0.128 1.065) 1.598 6.635 ( 1.835 -0.575 3.557) 4.043 6.654 ( 0.126 -0.681 -2.473) 2.568 6.731 ( 1.676 0.819 -1.159) 2.196 6.863 ( 0.458 -1.406 -1.510) 2.113 6.874 ( -0.232 0.143 0.256) 0.374 7.665 ( 0.328 -0.391 0.556) 0.755 7.677 ( 0.040 -0.213 0.258) 0.337 ======================= Grid point 56 (30/39) ======================= q-point: ( 0.20 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 4.360 -0.000 -1.557) 4.630 0.658 ( 6.156 -0.000 0.343) 6.166 0.773 ( 0.302 -0.000 1.492) 1.523 0.798 ( 2.096 -0.000 11.701) 11.887 0.850 ( -0.553 0.000 -3.869) 3.909 0.962 ( 2.403 -0.000 -1.069) 2.630 1.057 ( -4.275 0.000 2.858) 5.143 1.070 ( 1.457 -0.000 -3.051) 3.381 1.146 ( 7.143 -0.000 7.735) 10.529 1.162 ( -3.300 0.000 2.209) 3.971 1.252 ( 1.467 -0.000 -4.556) 4.786 1.271 ( 3.969 -0.000 -2.675) 4.786 1.305 ( 1.263 -0.000 -2.526) 2.824 1.361 ( 1.958 -0.000 -2.072) 2.851 1.361 ( -2.061 0.000 -0.142) 2.066 1.508 ( -5.433 0.000 -2.051) 5.807 1.509 ( 2.243 -0.000 -1.867) 2.918 1.594 ( 0.495 -0.000 -0.192) 0.531 1.604 ( -0.224 0.000 -1.584) 1.600 1.606 ( -2.990 0.000 3.280) 4.438 1.616 ( 2.667 -0.000 -1.370) 2.998 1.675 ( -4.403 0.000 -0.768) 4.469 1.721 ( -1.946 0.000 3.745) 4.220 1.744 ( -0.495 0.000 3.271) 3.308 1.844 ( -0.614 0.000 -1.320) 1.455 1.887 ( -0.116 0.000 4.517) 4.519 1.892 ( -0.249 0.000 -3.993) 4.000 1.933 ( 2.140 -0.000 0.283) 2.159 1.951 ( 2.166 -0.000 -0.672) 2.268 2.037 ( 0.955 -0.000 1.572) 1.839 2.052 ( -0.492 0.000 -1.338) 1.426 2.058 ( -3.517 0.000 6.240) 7.163 2.097 ( -2.818 0.000 1.525) 3.205 2.141 ( 2.037 -0.000 -1.770) 2.699 2.194 ( 2.766 -0.000 -1.183) 3.009 2.223 ( -3.210 0.000 -4.026) 5.150 2.280 ( 0.781 -0.000 -1.194) 1.427 2.317 ( -1.204 0.000 -0.574) 1.334 2.353 ( -0.391 0.000 1.213) 1.274 2.387 ( -0.595 0.000 -2.339) 2.414 2.415 ( 1.996 -0.000 2.619) 3.292 2.485 ( 2.211 -0.000 -1.637) 2.752 2.519 ( 2.031 -0.000 -4.250) 4.711 2.541 ( -0.531 0.000 -3.557) 3.596 2.584 ( 2.879 -0.000 2.414) 3.757 2.602 ( -0.626 0.000 1.373) 1.508 2.697 ( 0.159 -0.000 -2.376) 2.382 2.717 ( -0.188 0.000 2.507) 2.514 2.807 ( 0.157 -0.000 2.514) 2.519 2.833 ( -1.623 0.000 -0.173) 1.632 2.840 ( 0.140 -0.000 0.292) 0.324 2.916 ( 5.100 -0.000 -1.103) 5.218 2.970 ( -2.430 0.000 2.738) 3.661 3.040 ( -2.213 0.000 0.987) 2.423 3.088 ( -2.921 0.000 -0.529) 2.969 3.149 ( 1.979 -0.000 0.603) 2.069 3.203 ( 1.576 -0.000 -0.770) 1.754 3.257 ( 2.442 -0.000 -0.554) 2.504 3.426 ( 1.013 -0.000 0.109) 1.019 3.437 ( 0.994 -0.000 -1.217) 1.571 3.616 ( -0.401 0.000 -0.297) 0.499 3.646 ( 1.139 -0.000 0.307) 1.180 3.653 ( 0.373 -0.000 -2.511) 2.538 3.698 ( -1.451 0.000 2.529) 2.916 3.740 ( -1.675 0.000 -1.462) 2.223 3.742 ( 0.800 -0.000 0.534) 0.962 3.814 ( 0.033 -0.000 -0.369) 0.370 3.826 ( 0.090 -0.000 2.468) 2.469 3.936 ( -0.594 0.000 1.549) 1.659 3.939 ( -0.342 0.000 -1.444) 1.484 4.224 ( -0.790 0.000 2.377) 2.505 4.281 ( -1.497 0.000 -0.508) 1.581 4.743 ( 0.139 -0.000 2.740) 2.743 4.840 ( 2.211 -0.000 -1.015) 2.433 6.412 ( -2.247 0.000 -1.048) 2.479 6.504 ( 1.462 -0.000 0.005) 1.462 6.596 ( -2.481 0.000 -1.918) 3.136 6.614 ( -0.551 0.000 1.209) 1.329 6.693 ( -2.117 0.000 -3.571) 4.151 6.696 ( -0.721 0.000 -0.096) 0.727 6.825 ( -1.048 0.000 1.772) 2.059 6.891 ( -0.177 0.000 -0.925) 0.942 7.659 ( -0.922 0.000 0.586) 1.093 7.668 ( -0.453 0.000 0.726) 0.855 ======================= Grid point 57 (31/39) ======================= q-point: ( 0.40 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 3.312 -0.708 -1.142) 3.574 0.692 ( 1.786 0.537 -2.495) 3.115 0.787 ( 3.139 2.900 -0.730) 4.336 0.837 ( 3.137 1.047 6.295) 7.110 0.862 ( 3.752 1.352 4.510) 6.021 0.994 ( -0.165 -1.878 -0.171) 1.893 1.012 ( -3.077 -1.782 3.058) 4.690 1.072 ( -0.402 0.200 -1.551) 1.615 1.124 ( -3.575 -0.752 0.351) 3.670 1.203 ( -0.605 1.077 0.798) 1.470 1.254 ( 0.033 0.188 -1.616) 1.627 1.267 ( -0.489 1.708 -1.501) 2.326 1.299 ( -1.774 0.151 -0.384) 1.822 1.318 ( 1.807 2.596 2.470) 4.014 1.412 ( -2.364 -0.208 -3.051) 3.865 1.456 ( 4.325 0.392 -2.577) 5.050 1.535 ( -1.452 -1.190 0.917) 2.089 1.575 ( 0.426 1.890 -0.721) 2.067 1.596 ( 1.078 0.593 3.638) 3.840 1.616 ( 0.783 -2.199 1.226) 2.637 1.658 ( 0.548 2.386 1.312) 2.777 1.679 ( 1.037 -2.277 -1.080) 2.725 1.707 ( 3.863 -0.834 -0.093) 3.953 1.744 ( 0.233 -0.142 2.099) 2.117 1.829 ( -0.918 0.940 -1.083) 1.703 1.865 ( -1.406 1.644 -1.148) 2.449 1.868 ( -1.635 1.048 0.102) 1.945 1.969 ( 0.287 -1.975 0.681) 2.109 1.985 ( -0.197 -1.521 1.239) 1.972 2.017 ( -1.917 0.475 2.593) 3.259 2.039 ( -0.155 -2.254 0.793) 2.395 2.073 ( -2.683 -1.132 1.075) 3.104 2.091 ( 2.192 -2.158 1.324) 3.349 2.143 ( -0.697 0.048 -5.334) 5.380 2.190 ( 1.513 0.935 -2.254) 2.871 2.242 ( 2.983 -0.537 0.086) 3.032 2.292 ( -1.333 -1.712 -0.597) 2.250 2.323 ( -1.468 -2.742 -0.933) 3.247 2.347 ( -0.256 0.367 -0.987) 1.083 2.364 ( 0.133 1.715 -1.733) 2.442 2.429 ( 2.909 3.344 2.128) 4.917 2.478 ( -1.036 4.581 -4.225) 6.317 2.500 ( -0.305 1.066 0.830) 1.385 2.523 ( 0.417 0.337 -3.912) 3.949 2.598 ( 3.216 2.410 1.904) 4.447 2.603 ( -1.570 -0.809 -0.014) 1.766 2.711 ( 1.491 -0.698 0.588) 1.748 2.746 ( -1.568 0.662 1.683) 2.393 2.755 ( 0.015 2.096 -0.587) 2.176 2.798 ( -1.220 3.143 0.564) 3.418 2.842 ( 0.452 -1.474 0.858) 1.764 2.972 ( 4.820 0.219 0.525) 4.853 2.998 ( -1.329 -3.618 1.311) 4.071 3.059 ( 0.326 -2.565 1.032) 2.784 3.094 ( 0.204 -4.074 -0.981) 4.196 3.175 ( 0.356 -1.188 0.785) 1.468 3.194 ( 0.403 2.302 -1.034) 2.556 3.301 ( 1.481 -2.098 0.517) 2.619 3.410 ( -2.231 1.101 -0.151) 2.492 3.434 ( -1.486 -0.165 -0.519) 1.583 3.606 ( -0.555 0.695 0.388) 0.970 3.648 ( -0.239 0.208 -0.179) 0.364 3.667 ( 0.864 -0.559 -2.269) 2.491 3.673 ( 0.134 1.468 2.884) 3.239 3.698 ( -1.973 1.103 -0.160) 2.266 3.769 ( -2.077 -2.950 0.749) 3.685 3.830 ( 1.913 -0.130 -0.509) 1.984 3.842 ( 1.086 -1.103 0.139) 1.554 3.911 ( 0.040 2.224 0.638) 2.314 3.937 ( 0.214 0.667 -0.991) 1.213 4.221 ( -0.151 -0.283 1.454) 1.489 4.257 ( -2.038 -0.211 0.092) 2.051 4.760 ( 0.805 -0.498 2.982) 3.128 4.855 ( 1.389 0.970 -1.382) 2.186 6.395 ( -1.124 -0.900 -0.251) 1.462 6.507 ( -0.287 0.597 -1.768) 1.888 6.573 ( -1.004 -0.586 -0.478) 1.257 6.609 ( -0.443 -0.032 1.100) 1.187 6.648 ( -1.570 0.910 -2.817) 3.351 6.700 ( -1.842 -2.076 -1.871) 3.347 6.819 ( 0.121 0.357 2.497) 2.525 6.885 ( -0.058 0.195 -0.862) 0.886 7.649 ( -0.534 -0.016 0.718) 0.895 7.665 ( -0.426 -0.239 0.508) 0.704 ======================= Grid point 58 (32/39) ======================= q-point: (-0.40 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 0.268 1.379 -0.931) 1.685 0.682 ( -1.158 3.382 -0.031) 3.575 0.767 ( 3.662 4.046 3.812) 6.656 0.860 ( 3.246 2.132 4.013) 5.584 0.884 ( 2.714 1.963 2.322) 4.076 0.969 ( -1.050 2.449 -1.498) 3.057 1.067 ( 0.195 -1.364 -0.002) 1.378 1.088 ( -3.798 -6.011 4.959) 8.669 1.099 ( -2.713 -1.648 0.707) 3.253 1.143 ( -4.864 -0.271 -0.894) 4.953 1.217 ( -1.276 3.688 -0.747) 3.973 1.246 ( 1.779 0.444 -1.814) 2.579 1.260 ( -2.213 1.239 2.534) 3.585 1.314 ( 2.358 -0.417 -4.821) 5.383 1.429 ( 3.296 0.315 0.254) 3.321 1.472 ( -3.683 2.857 3.765) 5.992 1.510 ( 3.256 0.242 -0.771) 3.354 1.560 ( 0.058 0.133 0.275) 0.311 1.610 ( -0.186 0.409 2.553) 2.592 1.625 ( -0.210 -0.456 1.040) 1.155 1.666 ( 0.959 -1.433 0.042) 1.725 1.715 ( 1.290 1.911 0.053) 2.306 1.753 ( 2.497 -0.269 -1.580) 2.967 1.772 ( -3.219 1.253 5.084) 6.147 1.811 ( 1.362 -0.261 -3.123) 3.416 1.818 ( 3.881 -0.901 0.008) 3.984 1.859 ( 0.278 -0.095 -4.018) 4.028 1.973 ( -2.069 -0.307 1.286) 2.456 1.986 ( -1.971 -0.848 -1.850) 2.833 2.011 ( -1.691 0.381 1.022) 2.013 2.071 ( -0.081 -1.707 2.678) 3.177 2.097 ( 0.065 -3.994 0.263) 4.003 2.152 ( 1.188 -1.502 -4.468) 4.861 2.164 ( 1.704 -2.477 -0.448) 3.040 2.203 ( 1.297 -0.813 0.533) 1.621 2.260 ( 0.827 1.645 1.041) 2.115 2.286 ( -2.501 -0.443 0.223) 2.549 2.321 ( 1.853 3.623 -4.538) 6.095 2.341 ( 0.390 0.068 -1.913) 1.954 2.353 ( -1.472 -1.210 1.055) 2.178 2.364 ( 0.149 3.168 -0.569) 3.222 2.426 ( -0.839 1.322 -2.074) 2.599 2.482 ( 1.510 1.021 0.994) 2.076 2.531 ( 0.792 0.026 0.002) 0.793 2.572 ( -0.902 1.613 -0.640) 1.955 2.613 ( 1.529 0.552 0.476) 1.694 2.659 ( -4.128 1.589 -1.239) 4.594 2.705 ( -1.857 2.325 0.796) 3.080 2.750 ( -0.312 0.233 0.123) 0.409 2.765 ( -0.387 -0.097 0.596) 0.717 2.915 ( 4.547 -2.526 -0.133) 5.203 2.989 ( -0.138 1.246 0.940) 1.567 3.048 ( 0.328 -3.215 1.237) 3.460 3.088 ( 1.418 1.662 0.058) 2.186 3.164 ( 1.384 1.713 -0.979) 2.410 3.172 ( 4.382 -1.099 -0.697) 4.571 3.204 ( -2.194 -3.822 0.839) 4.486 3.330 ( -2.658 3.377 0.869) 4.384 3.344 ( -2.275 -1.899 0.637) 3.031 3.405 ( -2.581 0.590 0.283) 2.663 3.600 ( 1.088 0.071 0.497) 1.198 3.632 ( -1.541 0.500 1.536) 2.233 3.660 ( 0.399 0.521 1.662) 1.787 3.667 ( -0.279 -0.688 -0.756) 1.060 3.711 ( 1.773 -1.252 -1.911) 2.892 3.760 ( -2.656 0.017 0.657) 2.736 3.858 ( 0.356 -0.852 0.156) 0.936 3.865 ( 0.474 0.634 0.047) 0.793 3.893 ( 0.396 -0.687 0.624) 1.009 3.923 ( 0.839 1.353 -1.921) 2.495 4.232 ( -0.588 -1.006 1.154) 1.640 4.248 ( -0.112 -0.891 -0.730) 1.157 4.778 ( 0.653 -0.170 1.983) 2.095 4.840 ( -0.039 1.913 -0.912) 2.120 6.410 ( 0.287 -1.508 0.529) 1.624 6.488 ( -1.011 -0.024 -2.654) 2.840 6.582 ( -0.262 -0.933 0.544) 1.111 6.607 ( 0.505 0.282 1.141) 1.279 6.635 ( 0.032 -1.151 -1.960) 2.273 6.709 ( -1.451 -2.308 -2.228) 3.520 6.827 ( 0.881 -0.220 1.996) 2.193 6.882 ( 0.049 0.176 -1.125) 1.140 7.651 ( 0.067 -0.413 0.742) 0.851 7.666 ( -0.327 -0.420 0.278) 0.600 ======================= Grid point 59 (33/39) ======================= q-point: (-0.20 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( -0.217 5.381 3.813) 6.599 0.641 ( 0.256 2.889 -0.265) 2.912 0.757 ( 2.543 3.663 7.464) 8.695 0.839 ( -1.174 2.074 2.352) 3.348 0.892 ( -2.490 1.840 -1.131) 3.296 0.950 ( 3.412 -2.969 -2.906) 5.376 1.053 ( -3.097 -0.432 7.352) 7.989 1.060 ( -1.127 2.862 1.212) 3.306 1.104 ( -0.005 2.666 -2.340) 3.547 1.119 ( -1.444 -2.916 -0.497) 3.292 1.175 ( 1.299 0.447 2.480) 2.836 1.257 ( -1.447 -1.933 2.186) 3.257 1.313 ( 2.870 -2.664 -3.193) 5.053 1.324 ( 2.306 1.885 -6.728) 7.358 1.377 ( -4.191 1.302 3.384) 5.542 1.455 ( 4.626 2.276 -2.971) 5.951 1.569 ( -2.272 -1.792 2.165) 3.614 1.576 ( 2.511 -0.703 2.947) 3.935 1.602 ( 0.702 -1.267 -0.869) 1.689 1.621 ( -0.305 0.010 0.785) 0.842 1.684 ( 1.419 0.434 0.437) 1.547 1.708 ( -4.393 0.306 2.697) 5.164 1.729 ( -1.569 0.501 -0.883) 1.869 1.755 ( 2.640 -1.294 -3.086) 4.262 1.858 ( 0.311 -1.312 1.342) 1.902 1.866 ( 1.047 -2.507 -0.173) 2.722 1.892 ( -0.858 -1.174 -0.960) 1.742 1.931 ( -0.955 0.701 -1.447) 1.870 1.958 ( -1.992 1.851 -1.346) 3.034 1.978 ( 2.661 2.425 -0.659) 3.660 2.081 ( -0.160 0.217 2.720) 2.733 2.113 ( -1.465 1.010 -0.151) 1.786 2.169 ( -2.383 2.708 -0.512) 3.644 2.184 ( 0.239 0.959 -3.151) 3.303 2.210 ( 0.974 -1.875 2.948) 3.627 2.249 ( -1.012 0.990 0.936) 1.698 2.272 ( 1.043 0.371 -0.139) 1.116 2.293 ( 0.609 0.722 -3.052) 3.195 2.341 ( -0.628 -1.063 -0.487) 1.327 2.357 ( 0.898 -0.533 -1.012) 1.454 2.378 ( 0.685 -2.414 0.986) 2.696 2.428 ( -0.074 -1.771 -2.817) 3.328 2.510 ( 3.671 0.643 0.689) 3.790 2.537 ( -0.098 -0.137 -0.358) 0.396 2.551 ( -0.373 -0.609 1.250) 1.439 2.599 ( -3.324 0.198 -1.931) 3.849 2.630 ( 1.987 0.045 0.980) 2.215 2.654 ( -1.709 -0.657 -1.144) 2.159 2.757 ( 0.391 -0.036 0.211) 0.445 2.764 ( 0.012 -1.359 -0.703) 1.530 2.950 ( -1.191 2.552 1.895) 3.395 2.987 ( 2.542 1.078 -1.674) 3.229 3.068 ( -0.975 0.134 0.616) 1.161 3.075 ( 0.851 0.604 -0.124) 1.051 3.163 ( 0.869 1.278 1.019) 1.851 3.184 ( -2.970 1.398 -0.949) 3.417 3.217 ( -2.970 2.454 1.498) 4.133 3.242 ( 3.317 1.597 -0.767) 3.761 3.368 ( -1.262 -0.344 0.752) 1.509 3.371 ( 1.589 -0.928 0.357) 1.874 3.611 ( -0.379 0.245 0.989) 1.087 3.618 ( 0.819 0.196 0.589) 1.028 3.675 ( 0.133 -1.475 0.860) 1.713 3.690 ( 1.436 -0.664 0.198) 1.595 3.715 ( -1.423 1.366 0.083) 1.974 3.744 ( 0.540 -1.138 -1.849) 2.238 3.845 ( 0.163 1.239 1.023) 1.615 3.863 ( -0.932 0.605 -0.422) 1.188 3.908 ( -1.242 -1.913 0.839) 2.431 3.933 ( 0.855 -0.863 -1.174) 1.690 4.235 ( -1.432 -1.051 1.695) 2.455 4.271 ( 1.048 -0.986 -1.785) 2.293 4.789 ( 1.016 0.082 0.932) 1.382 4.799 ( -1.291 2.128 0.107) 2.491 6.439 ( 0.828 -1.119 0.953) 1.686 6.476 ( -0.941 -0.288 -2.394) 2.588 6.591 ( 0.182 -0.761 0.908) 1.199 6.621 ( -0.109 -1.093 -0.689) 1.297 6.663 ( 1.126 -1.014 1.367) 2.041 6.723 ( -0.672 -1.792 -3.077) 3.623 6.853 ( 0.943 -1.083 0.738) 1.614 6.872 ( -0.700 0.448 -1.172) 1.437 7.662 ( 0.116 -0.547 0.818) 0.991 7.669 ( -0.283 -0.451 0.154) 0.555 ======================= Grid point 62 (34/39) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 2.692 -0.000 -1.820) 3.249 0.711 ( 0.822 -0.000 -2.097) 2.252 0.870 ( 5.570 -0.000 -0.854) 5.635 0.896 ( 2.517 -0.000 5.383) 5.942 0.927 ( 3.728 -0.000 2.808) 4.667 0.946 ( -0.217 0.000 3.286) 3.293 0.989 ( -1.144 0.000 0.583) 1.284 1.060 ( -2.632 0.000 0.327) 2.652 1.073 ( -2.948 0.000 0.053) 2.949 1.154 ( -8.130 0.000 -1.658) 8.297 1.250 ( -0.499 0.000 -0.969) 1.090 1.255 ( -0.894 0.000 -0.347) 0.959 1.289 ( 0.399 -0.000 0.360) 0.538 1.375 ( -1.063 0.000 0.340) 1.116 1.394 ( 2.520 -0.000 0.413) 2.553 1.475 ( -4.562 0.000 3.456) 5.723 1.535 ( 6.528 -0.000 -3.579) 7.445 1.590 ( 1.558 -0.000 0.157) 1.566 1.590 ( -0.884 0.000 2.852) 2.986 1.631 ( -5.088 0.000 1.113) 5.208 1.661 ( 0.302 -0.000 5.558) 5.566 1.725 ( 4.298 -0.000 3.174) 5.343 1.729 ( 6.653 -0.000 -6.973) 9.637 1.798 ( 5.492 -0.000 0.192) 5.495 1.834 ( -5.543 0.000 6.149) 8.278 1.837 ( 1.044 -0.000 -0.621) 1.215 1.864 ( 0.939 -0.000 -5.978) 6.051 1.953 ( -2.470 0.000 -1.305) 2.794 1.977 ( 0.226 -0.000 -0.107) 0.250 1.986 ( -2.329 0.000 0.255) 2.343 2.019 ( -0.530 0.000 5.980) 6.004 2.034 ( 0.096 -0.000 -1.898) 1.900 2.120 ( 3.087 -0.000 1.548) 3.453 2.124 ( -0.709 0.000 -6.570) 6.608 2.213 ( -2.120 0.000 -3.993) 4.520 2.229 ( 0.222 -0.000 -1.102) 1.124 2.261 ( -0.187 0.000 -0.850) 0.871 2.294 ( -0.786 0.000 0.661) 1.026 2.359 ( 1.347 -0.000 0.779) 1.556 2.385 ( 1.706 -0.000 -2.491) 3.019 2.480 ( -4.179 0.000 -1.510) 4.444 2.490 ( -2.282 0.000 -3.285) 4.001 2.512 ( 4.701 -0.000 3.167) 5.669 2.518 ( 0.080 -0.000 1.981) 1.983 2.589 ( 1.087 -0.000 -3.060) 3.248 2.656 ( -0.728 0.000 2.261) 2.375 2.731 ( 1.244 -0.000 -0.644) 1.401 2.733 ( -0.418 0.000 0.404) 0.581 2.777 ( 1.202 -0.000 1.688) 2.072 2.832 ( 0.420 -0.000 2.049) 2.092 2.876 ( 3.353 -0.000 -1.438) 3.648 2.932 ( -1.289 0.000 1.005) 1.635 2.987 ( -1.782 0.000 0.660) 1.900 3.013 ( -1.886 0.000 -1.324) 2.304 3.092 ( 5.755 -0.000 0.792) 5.809 3.209 ( -0.895 0.000 -1.603) 1.836 3.211 ( 3.319 -0.000 1.026) 3.474 3.295 ( 0.210 -0.000 1.225) 1.243 3.374 ( -4.076 0.000 0.263) 4.084 3.397 ( -3.437 0.000 0.497) 3.472 3.607 ( -0.314 0.000 0.630) 0.704 3.639 ( -1.032 0.000 -0.765) 1.284 3.680 ( 2.373 -0.000 -3.018) 3.839 3.682 ( -3.436 0.000 3.033) 4.584 3.696 ( 0.294 -0.000 1.700) 1.726 3.715 ( -0.618 0.000 -0.664) 0.907 3.837 ( -0.067 0.000 1.922) 1.923 3.854 ( 1.237 -0.000 -1.216) 1.735 3.930 ( -0.060 0.000 1.245) 1.247 3.950 ( 1.243 -0.000 -2.543) 2.830 4.218 ( 0.010 -0.000 0.867) 0.867 4.233 ( -1.294 0.000 0.253) 1.319 4.775 ( 1.022 -0.000 4.175) 4.298 4.877 ( 1.122 -0.000 -2.897) 3.107 6.380 ( 0.042 -0.000 0.557) 0.559 6.485 ( -2.580 0.000 -3.600) 4.429 6.565 ( 0.123 -0.000 1.011) 1.018 6.601 ( -0.317 0.000 0.355) 0.476 6.635 ( -1.888 0.000 -1.712) 2.548 6.655 ( -0.862 0.000 -2.507) 2.651 6.830 ( 0.403 -0.000 2.834) 2.862 6.884 ( 0.002 -0.000 -1.261) 1.261 7.645 ( -0.255 0.000 0.930) 0.964 7.658 ( -0.308 0.000 0.207) 0.371 ======================= Grid point 63 (35/39) ======================= q-point: (-0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( -1.066 1.592 0.102) 1.919 0.702 ( -1.319 1.382 -0.646) 2.017 0.889 ( 2.211 3.575 3.012) 5.171 0.924 ( 0.582 1.703 0.348) 1.833 0.950 ( 1.676 2.793 1.587) 3.623 0.975 ( -1.388 1.010 0.408) 1.764 0.991 ( -0.440 -3.031 3.251) 4.466 1.042 ( -1.980 -3.217 1.144) 3.948 1.062 ( 0.775 -1.755 1.466) 2.415 1.081 ( -1.521 -0.785 -1.447) 2.241 1.199 ( -0.962 2.208 1.983) 3.120 1.260 ( 1.175 0.617 -3.828) 4.051 1.285 ( -3.436 3.283 1.619) 5.020 1.334 ( 1.189 -1.761 -0.071) 2.126 1.430 ( -3.620 0.967 2.937) 4.761 1.471 ( 4.468 -2.048 0.930) 5.002 1.547 ( -3.717 0.351 0.490) 3.766 1.581 ( 0.179 1.138 0.434) 1.231 1.596 ( -0.123 -0.805 1.522) 1.726 1.624 ( 2.652 0.211 -2.451) 3.617 1.655 ( -0.723 0.091 4.610) 4.667 1.736 ( -4.887 1.227 3.831) 6.330 1.773 ( 1.045 1.717 3.047) 3.650 1.777 ( 1.428 0.711 -3.462) 3.812 1.842 ( -1.701 1.012 -3.662) 4.163 1.860 ( 3.972 0.184 1.975) 4.440 1.884 ( 6.339 1.174 -5.802) 8.673 1.937 ( -2.474 -0.527 -3.473) 4.296 1.979 ( 1.074 -1.697 0.862) 2.186 1.985 ( -1.221 -1.438 0.193) 1.896 2.034 ( -0.817 -1.883 2.460) 3.204 2.051 ( 0.973 -2.358 1.395) 2.907 2.122 ( -0.588 -2.169 -3.487) 4.149 2.157 ( -0.254 1.548 -4.606) 4.866 2.183 ( 1.164 -2.710 3.073) 4.260 2.248 ( -1.312 -1.944 -2.214) 3.226 2.274 ( 1.372 -0.517 -0.282) 1.493 2.298 ( -0.597 -1.759 -2.084) 2.792 2.346 ( -1.205 1.709 1.831) 2.779 2.394 ( 0.813 2.857 -1.758) 3.452 2.418 ( -0.373 1.843 -0.252) 1.897 2.441 ( -1.752 2.070 -2.516) 3.699 2.523 ( 1.151 0.391 1.421) 1.870 2.551 ( -1.239 1.871 -0.322) 2.267 2.573 ( 3.126 2.022 2.372) 4.414 2.621 ( -2.996 0.517 -1.789) 3.527 2.720 ( 2.643 4.572 1.265) 5.430 2.744 ( 0.353 -0.432 0.214) 0.598 2.759 ( -0.645 1.072 1.074) 1.649 2.761 ( -0.911 5.842 -0.582) 5.941 2.934 ( 2.227 -2.214 -0.230) 3.149 2.948 ( -0.398 -1.746 -1.397) 2.272 3.029 ( 1.161 -4.499 0.853) 4.724 3.058 ( 0.379 -5.249 -1.662) 5.519 3.148 ( 0.356 -0.559 1.470) 1.613 3.183 ( -1.072 -0.185 -1.594) 1.930 3.247 ( 0.555 1.342 2.120) 2.569 3.263 ( -1.750 0.817 0.563) 2.012 3.360 ( 1.468 -0.506 1.401) 2.091 3.365 ( -2.600 -0.899 0.889) 2.891 3.609 ( 0.512 -0.349 0.811) 1.021 3.620 ( -1.801 0.480 1.160) 2.195 3.639 ( -2.056 -0.076 1.525) 2.561 3.689 ( 1.279 1.269 -1.248) 2.192 3.716 ( -0.939 -1.079 0.159) 1.439 3.732 ( 2.464 -1.029 -1.057) 2.872 3.841 ( -1.271 -1.086 1.979) 2.591 3.861 ( -0.149 -0.298 -0.336) 0.473 3.916 ( 0.109 1.921 0.767) 2.072 3.953 ( 1.014 1.020 -2.745) 3.099 4.219 ( -0.027 0.091 0.882) 0.887 4.238 ( 0.892 -1.044 -0.890) 1.636 4.791 ( 0.640 0.033 3.698) 3.753 4.868 ( 0.195 1.786 -3.245) 3.710 6.399 ( 1.335 -1.065 1.394) 2.204 6.455 ( -1.994 -0.827 -3.617) 4.212 6.570 ( -0.245 -0.447 1.462) 1.548 6.609 ( -0.626 -0.468 1.352) 1.562 6.616 ( 0.296 -1.051 -2.089) 2.358 6.660 ( 0.038 -1.341 -2.672) 2.990 6.839 ( 0.622 -0.009 2.423) 2.501 6.882 ( 0.007 0.129 -1.659) 1.664 7.648 ( 0.214 -0.280 0.909) 0.975 7.658 ( -0.122 -0.221 0.008) 0.253 ======================= Grid point 64 (36/39) ======================= q-point: (-0.20 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( -0.744 1.752 1.008) 2.154 0.674 ( -0.211 0.835 0.301) 0.912 0.819 ( -6.668 -0.057 0.125) 6.670 0.856 ( -1.076 5.709 5.615) 8.079 0.895 ( -2.233 4.839 2.184) 5.759 0.963 ( 1.645 0.396 -2.056) 2.663 1.041 ( 2.023 -2.633 2.926) 4.425 1.073 ( 1.587 0.440 0.511) 1.724 1.100 ( 0.235 -3.159 1.982) 3.737 1.136 ( 4.484 -1.440 0.580) 4.745 1.189 ( -1.425 1.334 -0.804) 2.111 1.207 ( 1.193 -0.660 3.211) 3.489 1.306 ( 2.270 -1.689 -3.775) 4.717 1.333 ( -6.102 0.881 5.871) 8.514 1.377 ( 2.508 1.760 -6.357) 7.057 1.503 ( -3.681 0.044 0.329) 3.696 1.541 ( 1.988 -1.105 0.534) 2.336 1.564 ( -1.410 -1.092 0.025) 1.783 1.613 ( -0.447 -0.945 1.125) 1.536 1.634 ( 1.202 1.429 0.000) 1.867 1.653 ( 1.164 1.786 4.174) 4.687 1.678 ( -3.445 -0.174 0.293) 3.462 1.755 ( -0.863 0.940 1.344) 1.853 1.772 ( -0.087 0.816 -0.470) 0.946 1.793 ( -2.242 -1.171 -2.120) 3.300 1.870 ( -1.053 2.644 -2.739) 3.950 1.898 ( -0.790 0.585 -2.671) 2.846 1.929 ( 2.860 -0.724 0.821) 3.062 1.983 ( 2.537 0.700 -0.917) 2.787 2.037 ( 3.398 -0.915 0.393) 3.541 2.076 ( -0.089 -1.051 1.620) 1.933 2.102 ( -1.213 -2.170 2.288) 3.378 2.135 ( -0.609 -3.552 -2.209) 4.227 2.161 ( 0.124 0.082 -3.227) 3.231 2.212 ( -1.537 -1.305 1.467) 2.494 2.235 ( -0.751 2.117 0.955) 2.440 2.272 ( -1.919 0.895 -0.033) 2.118 2.310 ( -0.458 0.604 -1.792) 1.946 2.331 ( 0.089 -0.585 -0.144) 0.609 2.358 ( 2.185 0.214 -0.989) 2.408 2.383 ( 0.045 0.972 -1.322) 1.641 2.426 ( 1.088 -0.099 -1.879) 2.174 2.499 ( -2.534 0.018 -0.928) 2.699 2.541 ( -0.510 0.446 -0.671) 0.953 2.555 ( -0.063 1.527 0.777) 1.715 2.613 ( 4.090 2.072 1.867) 4.951 2.653 ( -0.736 2.363 -2.048) 3.212 2.713 ( 3.223 3.081 0.473) 4.484 2.757 ( -0.265 0.016 0.106) 0.286 2.758 ( 0.812 -0.577 0.449) 1.093 2.922 ( -3.328 -0.968 -0.611) 3.520 3.008 ( 0.942 -0.283 -1.035) 1.428 3.083 ( -2.157 -2.563 -1.391) 3.627 3.088 ( 1.183 1.056 -0.383) 1.632 3.122 ( -3.640 2.456 2.529) 5.067 3.159 ( -3.333 -0.947 0.496) 3.500 3.224 ( 2.457 -2.513 -0.764) 3.597 3.312 ( 3.343 1.340 2.273) 4.259 3.347 ( -0.555 -1.081 0.386) 1.275 3.398 ( 2.415 -0.231 0.842) 2.568 3.602 ( -0.580 -0.191 1.172) 1.322 3.625 ( -1.330 -1.612 1.134) 2.378 3.636 ( 0.232 -0.484 1.738) 1.819 3.688 ( 0.328 -0.321 -0.348) 0.576 3.709 ( -0.599 0.353 -1.369) 1.535 3.775 ( 3.297 0.212 -0.911) 3.427 3.843 ( -2.523 -2.048 2.029) 3.831 3.860 ( -0.264 0.028 -0.144) 0.302 3.886 ( 0.046 2.072 0.131) 2.076 3.941 ( 0.185 1.038 -2.146) 2.391 4.221 ( 0.210 0.066 1.202) 1.222 4.266 ( 0.988 -0.945 -1.439) 1.985 4.800 ( 0.208 0.183 1.955) 1.975 4.826 ( -0.427 2.481 -1.624) 2.996 6.432 ( 0.290 -0.723 0.653) 1.016 6.453 ( 0.170 -1.446 -1.893) 2.388 6.578 ( -0.068 -0.742 1.477) 1.654 6.608 ( -0.489 -0.608 -1.082) 1.334 6.648 ( 0.241 -1.591 -0.108) 1.613 6.688 ( 1.060 -2.019 -1.711) 2.851 6.853 ( 0.483 -0.236 1.220) 1.333 6.869 ( -0.595 0.649 -1.486) 1.727 7.655 ( -0.143 -0.254 0.495) 0.574 7.664 ( 0.315 -0.365 0.373) 0.610 ======================= Grid point 68 (37/39) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( -3.977 0.000 2.001) 4.452 0.674 ( -4.873 0.000 1.301) 5.044 0.837 ( -9.508 0.000 1.765) 9.670 0.958 ( -2.354 0.000 0.810) 2.490 0.973 ( -0.763 0.000 2.920) 3.018 0.990 ( 1.622 -0.000 0.800) 1.809 0.996 ( 2.735 -0.000 -0.230) 2.745 1.013 ( 4.050 -0.000 -2.410) 4.713 1.085 ( 3.842 -0.000 0.908) 3.948 1.099 ( 4.623 -0.000 2.745) 5.377 1.216 ( -3.545 0.000 1.145) 3.725 1.250 ( -1.439 0.000 1.974) 2.443 1.296 ( -1.648 0.000 2.021) 2.608 1.306 ( 0.880 -0.000 -0.425) 0.977 1.422 ( -0.851 0.000 -1.452) 1.683 1.495 ( 1.459 -0.000 1.045) 1.794 1.499 ( -1.266 0.000 -0.305) 1.302 1.581 ( -0.483 0.000 1.971) 2.029 1.596 ( -1.350 0.000 1.939) 2.363 1.600 ( -4.047 0.000 5.418) 6.762 1.666 ( -0.566 0.000 0.999) 1.148 1.750 ( 1.655 -0.000 2.451) 2.958 1.783 ( 0.639 -0.000 -3.961) 4.012 1.785 ( -0.298 0.000 1.081) 1.121 1.800 ( -6.137 0.000 -3.880) 7.261 1.900 ( -2.098 0.000 -4.461) 4.930 1.905 ( 3.351 -0.000 2.311) 4.071 1.947 ( -1.272 0.000 1.576) 2.025 1.951 ( 1.598 -0.000 -3.834) 4.154 2.004 ( 5.509 -0.000 -3.126) 6.334 2.026 ( 0.804 -0.000 -0.450) 0.921 2.036 ( -0.198 0.000 0.900) 0.922 2.088 ( -1.324 0.000 2.602) 2.920 2.163 ( 0.433 -0.000 -2.932) 2.964 2.208 ( 2.622 -0.000 -1.734) 3.143 2.218 ( 1.778 -0.000 -3.466) 3.895 2.262 ( -0.840 0.000 -1.308) 1.554 2.299 ( 1.228 -0.000 -0.614) 1.373 2.335 ( -2.105 0.000 2.227) 3.065 2.393 ( -3.287 0.000 -1.846) 3.769 2.440 ( -0.541 0.000 1.565) 1.656 2.448 ( 1.487 -0.000 1.191) 1.905 2.538 ( 1.795 -0.000 1.312) 2.223 2.554 ( -2.138 0.000 -1.066) 2.389 2.566 ( -3.449 0.000 -1.744) 3.865 2.669 ( 5.910 -0.000 1.988) 6.236 2.730 ( -1.547 0.000 -0.377) 1.593 2.733 ( -0.893 0.000 -0.792) 1.194 2.799 ( -2.856 0.000 -0.178) 2.861 2.826 ( 1.372 -0.000 1.703) 2.187 2.894 ( -1.823 0.000 -1.555) 2.396 2.972 ( 2.958 -0.000 -2.178) 3.673 2.993 ( 2.065 -0.000 -0.403) 2.104 3.009 ( 1.904 -0.000 -1.375) 2.349 3.106 ( -7.008 0.000 -0.133) 7.009 3.172 ( 1.165 -0.000 1.579) 1.962 3.222 ( -2.432 0.000 -0.212) 2.442 3.306 ( -1.516 0.000 0.116) 1.521 3.334 ( 2.697 -0.000 3.541) 4.451 3.385 ( 2.213 -0.000 1.673) 2.775 3.604 ( -2.068 0.000 3.040) 3.676 3.610 ( -1.062 0.000 0.385) 1.129 3.616 ( 0.273 -0.000 1.856) 1.876 3.710 ( 0.950 -0.000 -0.761) 1.218 3.718 ( 0.335 -0.000 0.034) 0.337 3.741 ( 1.706 -0.000 -1.597) 2.337 3.820 ( -0.917 0.000 1.904) 2.113 3.858 ( 0.187 -0.000 -0.368) 0.413 3.929 ( -0.533 0.000 0.108) 0.544 3.966 ( 0.398 -0.000 -2.419) 2.451 4.235 ( 1.071 -0.000 -0.521) 1.191 4.242 ( 1.980 -0.000 -0.696) 2.099 4.801 ( 0.152 -0.000 3.905) 3.908 4.877 ( -0.449 0.000 -5.088) 5.108 6.420 ( 2.609 -0.000 2.193) 3.408 6.421 ( -1.223 0.000 -3.198) 3.424 6.568 ( 0.231 -0.000 1.914) 1.928 6.588 ( -1.434 0.000 -0.190) 1.447 6.618 ( 1.649 -0.000 0.102) 1.652 6.660 ( 1.110 -0.000 -2.610) 2.837 6.850 ( 0.657 -0.000 1.984) 2.090 6.882 ( 0.115 -0.000 -1.998) 2.002 7.652 ( 0.624 -0.000 0.780) 0.999 7.656 ( 0.108 -0.000 -0.098) 0.146 ======================= Grid point 69 (38/39) ======================= q-point: (-0.20 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( -4.222 -2.496 3.669) 6.125 0.635 ( -3.923 -2.129 1.545) 4.723 0.726 ( -7.243 0.014 3.606) 8.091 0.896 ( -1.627 4.367 3.622) 5.902 0.958 ( -2.075 3.567 3.447) 5.377 0.974 ( -1.838 1.397 -4.261) 4.846 1.039 ( 3.079 -1.939 0.205) 3.645 1.069 ( 3.843 -1.435 -3.259) 5.239 1.126 ( 2.933 0.433 0.271) 2.978 1.151 ( 0.946 -1.359 3.450) 3.827 1.184 ( -1.302 0.222 0.955) 1.629 1.244 ( 1.737 0.148 4.300) 4.640 1.286 ( -0.658 -0.832 -0.833) 1.348 1.318 ( -0.366 0.246 3.374) 3.403 1.394 ( -2.133 0.589 -3.114) 3.820 1.471 ( -0.407 1.643 -0.778) 1.863 1.511 ( -2.814 -1.208 1.463) 3.394 1.557 ( -0.812 0.556 2.676) 2.851 1.587 ( -1.161 -1.045 1.516) 2.177 1.605 ( -0.677 -2.143 2.819) 3.606 1.659 ( -0.193 -0.557 1.787) 1.881 1.711 ( -4.819 0.321 -2.990) 5.681 1.750 ( 1.744 2.883 -2.357) 4.112 1.768 ( 1.406 1.247 0.690) 2.002 1.816 ( 2.961 0.645 -1.066) 3.213 1.865 ( -1.401 0.437 -4.273) 4.518 1.896 ( -2.044 1.848 0.352) 2.778 1.955 ( 2.287 -1.468 1.511) 3.109 2.017 ( 1.464 -4.781 -1.346) 5.178 2.031 ( 0.145 0.377 2.046) 2.085 2.047 ( 0.689 -1.316 -2.358) 2.787 2.069 ( 1.492 -0.656 -0.133) 1.636 2.088 ( 0.223 -1.852 0.243) 1.881 2.170 ( -1.753 0.044 -0.331) 1.785 2.190 ( 2.140 1.262 -4.586) 5.216 2.252 ( -1.232 0.004 -0.547) 1.348 2.273 ( -1.360 -1.796 -0.467) 2.301 2.302 ( 1.356 1.975 2.402) 3.392 2.328 ( 1.426 -1.063 -0.912) 1.999 2.366 ( -0.530 -0.439 -1.224) 1.404 2.414 ( 0.367 1.946 1.260) 2.347 2.441 ( -0.596 1.988 1.209) 2.402 2.489 ( -2.217 2.567 -1.044) 3.549 2.531 ( -2.049 0.267 -1.609) 2.619 2.583 ( 2.468 -0.144 1.328) 2.806 2.666 ( -1.745 3.130 -3.842) 5.254 2.719 ( 0.681 1.679 1.638) 2.442 2.731 ( 0.684 0.119 -0.168) 0.715 2.763 ( 0.961 0.022 0.191) 0.980 2.798 ( 0.913 3.589 0.481) 3.734 2.879 ( -0.790 -0.803 -2.003) 2.298 2.967 ( -8.268 -1.143 1.063) 8.414 3.019 ( 2.201 -1.262 -0.516) 2.589 3.078 ( 1.836 -4.165 -0.240) 4.558 3.105 ( 0.380 -2.140 -2.482) 3.299 3.162 ( -0.264 2.109 1.454) 2.575 3.194 ( -0.391 -1.687 -0.600) 1.833 3.298 ( -2.586 -2.114 0.906) 3.461 3.371 ( 2.494 0.457 2.670) 3.682 3.413 ( 0.628 -0.508 1.636) 1.824 3.595 ( -0.109 -0.562 2.776) 2.834 3.601 ( -0.897 -0.108 0.883) 1.263 3.630 ( 0.433 -0.654 1.809) 1.972 3.696 ( -0.523 1.174 -0.008) 1.285 3.725 ( 1.446 0.471 -0.971) 1.804 3.767 ( -1.210 -2.094 1.049) 2.637 3.821 ( 1.129 0.247 -0.422) 1.231 3.864 ( 0.995 0.015 -1.089) 1.475 3.911 ( -0.412 1.299 -0.041) 1.363 3.956 ( -0.169 1.200 -1.814) 2.181 4.242 ( 1.405 0.786 -0.554) 1.703 4.270 ( 1.546 -0.173 -1.122) 1.918 4.805 ( -0.364 0.106 2.566) 2.594 4.843 ( -1.435 1.522 -4.209) 4.700 6.417 ( -0.103 -0.826 -2.202) 2.354 6.460 ( 2.547 -0.204 1.975) 3.230 6.575 ( -0.042 -0.299 0.746) 0.805 6.587 ( 0.308 -0.854 1.135) 1.454 6.644 ( 1.320 -0.059 -0.744) 1.517 6.681 ( 1.652 -1.452 -1.064) 2.443 6.861 ( 0.663 0.047 1.102) 1.287 6.873 ( -0.273 0.823 -1.928) 2.114 7.656 ( 0.242 0.213 0.183) 0.370 7.665 ( 0.612 -0.256 0.457) 0.805 ======================= Grid point 74 (39/39) ======================= q-point: (-0.20 -0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( -6.960 0.000 5.823) 9.075 0.591 ( -1.793 0.000 6.240) 6.492 0.654 ( -4.728 0.000 6.441) 7.990 0.924 ( -1.716 0.000 0.985) 1.979 0.951 ( -4.784 0.000 -2.485) 5.391 0.983 ( 1.992 -0.000 -0.039) 1.993 1.048 ( 3.220 -0.000 -5.046) 5.985 1.090 ( -2.356 0.000 3.621) 4.320 1.107 ( 0.825 -0.000 -4.139) 4.221 1.149 ( -1.653 0.000 4.092) 4.413 1.207 ( -0.091 0.000 2.310) 2.312 1.242 ( -3.355 0.000 2.034) 3.924 1.270 ( -3.642 0.000 5.379) 6.496 1.294 ( 2.886 -0.000 -0.105) 2.888 1.403 ( 2.130 -0.000 -3.415) 4.025 1.459 ( -2.450 0.000 2.350) 3.395 1.492 ( -1.235 0.000 -0.841) 1.494 1.551 ( 1.521 -0.000 4.369) 4.626 1.592 ( 1.061 -0.000 0.412) 1.138 1.605 ( 1.679 -0.000 -0.187) 1.689 1.664 ( 2.888 -0.000 0.271) 2.900 1.665 ( -0.355 0.000 -1.804) 1.839 1.789 ( 0.558 -0.000 -2.391) 2.456 1.810 ( 1.190 -0.000 2.070) 2.388 1.817 ( -1.677 0.000 -0.597) 1.780 1.865 ( 0.983 -0.000 -3.785) 3.911 1.914 ( 0.290 -0.000 0.493) 0.572 1.946 ( -0.562 0.000 -0.783) 0.964 1.977 ( 0.547 -0.000 -3.760) 3.799 2.045 ( -0.941 0.000 3.191) 3.327 2.045 ( 0.196 -0.000 -0.446) 0.487 2.062 ( 0.429 -0.000 -0.511) 0.667 2.099 ( 3.005 -0.000 2.185) 3.715 2.156 ( -1.440 0.000 0.277) 1.466 2.191 ( -3.448 0.000 -1.665) 3.829 2.226 ( 0.369 -0.000 -2.741) 2.765 2.254 ( -0.468 0.000 0.443) 0.644 2.336 ( 1.093 -0.000 2.260) 2.510 2.344 ( 2.570 -0.000 -2.303) 3.451 2.363 ( 0.814 -0.000 -0.013) 0.814 2.445 ( 0.893 -0.000 1.246) 1.533 2.446 ( -0.584 0.000 1.287) 1.413 2.486 ( -2.642 0.000 -2.302) 3.504 2.498 ( -1.218 0.000 0.522) 1.325 2.625 ( 1.641 -0.000 -0.050) 1.642 2.659 ( -4.326 0.000 -3.925) 5.841 2.667 ( -1.040 0.000 -0.077) 1.043 2.745 ( -0.641 0.000 -0.042) 0.642 2.827 ( 5.096 -0.000 0.667) 5.139 2.843 ( 0.249 -0.000 -0.248) 0.352 2.854 ( -7.578 0.000 3.272) 8.254 2.862 ( -0.175 0.000 -1.997) 2.005 3.044 ( 1.981 -0.000 -2.061) 2.859 3.066 ( 2.310 -0.000 -1.344) 2.673 3.091 ( 2.986 -0.000 -1.769) 3.471 3.166 ( -2.182 0.000 -1.034) 2.414 3.177 ( -1.284 0.000 1.505) 1.978 3.238 ( -3.329 0.000 1.261) 3.560 3.398 ( 0.399 -0.000 2.151) 2.188 3.409 ( -0.856 0.000 1.786) 1.981 3.594 ( -0.496 0.000 1.640) 1.714 3.596 ( 0.788 -0.000 1.927) 2.082 3.636 ( 0.490 -0.000 1.552) 1.628 3.689 ( -2.432 0.000 0.972) 2.619 3.720 ( 0.314 -0.000 0.730) 0.795 3.773 ( 1.520 -0.000 -0.057) 1.521 3.832 ( 0.448 -0.000 -1.663) 1.722 3.873 ( 0.546 -0.000 -1.802) 1.883 3.922 ( 0.725 -0.000 0.430) 0.843 3.962 ( -0.076 0.000 -1.156) 1.159 4.263 ( 1.234 -0.000 -1.398) 1.865 4.291 ( 1.087 -0.000 -1.678) 1.999 4.801 ( -1.032 0.000 2.633) 2.828 4.820 ( -2.544 0.000 -4.967) 5.580 6.414 ( 1.080 -0.000 -1.316) 1.702 6.494 ( 1.697 -0.000 1.165) 2.058 6.571 ( 0.595 -0.000 0.226) 0.636 6.603 ( 1.982 -0.000 2.881) 3.497 6.671 ( 0.135 -0.000 -2.250) 2.254 6.682 ( 3.079 -0.000 1.144) 3.285 6.871 ( 0.459 -0.000 1.039) 1.136 6.876 ( -0.030 0.000 -2.502) 2.502 7.663 ( 0.376 -0.000 0.253) 0.453 7.672 ( 0.638 -0.000 0.354) 0.729 =================== 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 3/10500 10.0 12.937 7.657 9.239 -0.000 1.334 -0.000 3/10500 20.0 3.014 1.662 2.236 -0.000 0.061 -0.000 3/10500 30.0 1.529 0.826 1.157 -0.000 -0.013 -0.000 3/10500 40.0 1.016 0.547 0.779 -0.000 -0.020 -0.000 3/10500 50.0 0.765 0.413 0.591 -0.000 -0.020 -0.000 3/10500 60.0 0.617 0.335 0.480 -0.000 -0.018 -0.000 3/10500 70.0 0.519 0.283 0.406 -0.000 -0.016 -0.000 3/10500 80.0 0.449 0.246 0.352 -0.000 -0.014 -0.000 3/10500 90.0 0.397 0.218 0.312 -0.000 -0.013 -0.000 3/10500 100.0 0.356 0.196 0.280 -0.000 -0.012 -0.000 3/10500 110.0 0.322 0.178 0.255 -0.000 -0.011 -0.000 3/10500 120.0 0.295 0.163 0.233 -0.000 -0.010 -0.000 3/10500 130.0 0.272 0.151 0.216 -0.000 -0.009 -0.000 3/10500 140.0 0.253 0.140 0.201 -0.000 -0.009 -0.000 3/10500 150.0 0.236 0.131 0.187 -0.000 -0.008 -0.000 3/10500 160.0 0.221 0.123 0.176 -0.000 -0.008 -0.000 3/10500 170.0 0.208 0.116 0.166 -0.000 -0.007 -0.000 3/10500 180.0 0.196 0.109 0.157 -0.000 -0.007 -0.000 3/10500 190.0 0.186 0.104 0.149 -0.000 -0.006 -0.000 3/10500 200.0 0.177 0.099 0.141 -0.000 -0.006 -0.000 3/10500 210.0 0.169 0.094 0.135 -0.000 -0.006 -0.000 3/10500 220.0 0.161 0.090 0.129 -0.000 -0.005 -0.000 3/10500 230.0 0.154 0.086 0.123 -0.000 -0.005 -0.000 3/10500 240.0 0.148 0.083 0.118 -0.000 -0.005 -0.000 3/10500 250.0 0.142 0.079 0.114 -0.000 -0.005 -0.000 3/10500 260.0 0.137 0.076 0.110 -0.000 -0.005 -0.000 3/10500 270.0 0.132 0.074 0.106 -0.000 -0.004 -0.000 3/10500 280.0 0.127 0.071 0.102 -0.000 -0.004 -0.000 3/10500 290.0 0.123 0.069 0.099 -0.000 -0.004 -0.000 3/10500 300.0 0.119 0.066 0.095 -0.000 -0.004 -0.000 3/10500 310.0 0.115 0.064 0.092 -0.000 -0.004 -0.000 3/10500 320.0 0.111 0.062 0.090 -0.000 -0.004 -0.000 3/10500 330.0 0.108 0.061 0.087 -0.000 -0.004 -0.000 3/10500 340.0 0.105 0.059 0.085 -0.000 -0.003 -0.000 3/10500 350.0 0.102 0.057 0.082 -0.000 -0.003 -0.000 3/10500 360.0 0.099 0.056 0.080 -0.000 -0.003 -0.000 3/10500 370.0 0.096 0.054 0.078 -0.000 -0.003 -0.000 3/10500 380.0 0.094 0.053 0.076 -0.000 -0.003 -0.000 3/10500 390.0 0.092 0.051 0.074 -0.000 -0.003 -0.000 3/10500 400.0 0.089 0.050 0.072 -0.000 -0.003 -0.000 3/10500 410.0 0.087 0.049 0.070 -0.000 -0.003 -0.000 3/10500 420.0 0.085 0.048 0.069 -0.000 -0.003 -0.000 3/10500 430.0 0.083 0.047 0.067 -0.000 -0.003 -0.000 3/10500 440.0 0.081 0.046 0.066 -0.000 -0.003 -0.000 3/10500 450.0 0.079 0.045 0.064 -0.000 -0.002 -0.000 3/10500 460.0 0.078 0.044 0.063 -0.000 -0.002 -0.000 3/10500 470.0 0.076 0.043 0.062 -0.000 -0.002 -0.000 3/10500 480.0 0.075 0.042 0.060 -0.000 -0.002 -0.000 3/10500 490.0 0.073 0.041 0.059 -0.000 -0.002 -0.000 3/10500 500.0 0.072 0.040 0.058 -0.000 -0.002 -0.000 3/10500 510.0 0.070 0.040 0.057 -0.000 -0.002 -0.000 3/10500 520.0 0.069 0.039 0.056 -0.000 -0.002 -0.000 3/10500 530.0 0.068 0.038 0.055 -0.000 -0.002 -0.000 3/10500 540.0 0.066 0.037 0.054 -0.000 -0.002 -0.000 3/10500 550.0 0.065 0.037 0.053 -0.000 -0.002 -0.000 3/10500 560.0 0.064 0.036 0.052 -0.000 -0.002 -0.000 3/10500 570.0 0.063 0.035 0.051 -0.000 -0.002 -0.000 3/10500 580.0 0.062 0.035 0.050 -0.000 -0.002 -0.000 3/10500 590.0 0.061 0.034 0.049 -0.000 -0.002 -0.000 3/10500 600.0 0.060 0.034 0.049 -0.000 -0.002 -0.000 3/10500 610.0 0.059 0.033 0.048 -0.000 -0.002 -0.000 3/10500 620.0 0.058 0.033 0.047 -0.000 -0.002 -0.000 3/10500 630.0 0.057 0.032 0.046 -0.000 -0.002 -0.000 3/10500 640.0 0.056 0.032 0.046 -0.000 -0.002 -0.000 3/10500 650.0 0.055 0.031 0.045 -0.000 -0.002 -0.000 3/10500 660.0 0.054 0.031 0.044 -0.000 -0.002 -0.000 3/10500 670.0 0.054 0.030 0.044 -0.000 -0.002 -0.000 3/10500 680.0 0.053 0.030 0.043 -0.000 -0.002 -0.000 3/10500 690.0 0.052 0.029 0.042 -0.000 -0.002 -0.000 3/10500 700.0 0.051 0.029 0.042 -0.000 -0.002 -0.000 3/10500 710.0 0.051 0.029 0.041 -0.000 -0.001 -0.000 3/10500 720.0 0.050 0.028 0.041 -0.000 -0.001 -0.000 3/10500 730.0 0.049 0.028 0.040 -0.000 -0.001 -0.000 3/10500 740.0 0.049 0.027 0.040 -0.000 -0.001 -0.000 3/10500 750.0 0.048 0.027 0.039 -0.000 -0.001 -0.000 3/10500 760.0 0.047 0.027 0.039 -0.000 -0.001 -0.000 3/10500 770.0 0.047 0.026 0.038 -0.000 -0.001 -0.000 3/10500 780.0 0.046 0.026 0.038 -0.000 -0.001 -0.000 3/10500 790.0 0.046 0.026 0.037 -0.000 -0.001 -0.000 3/10500 800.0 0.045 0.025 0.037 -0.000 -0.001 -0.000 3/10500 810.0 0.044 0.025 0.036 -0.000 -0.001 -0.000 3/10500 820.0 0.044 0.025 0.036 -0.000 -0.001 -0.000 3/10500 830.0 0.043 0.025 0.035 -0.000 -0.001 -0.000 3/10500 840.0 0.043 0.024 0.035 -0.000 -0.001 -0.000 3/10500 850.0 0.042 0.024 0.035 -0.000 -0.001 -0.000 3/10500 860.0 0.042 0.024 0.034 -0.000 -0.001 -0.000 3/10500 870.0 0.041 0.023 0.034 -0.000 -0.001 -0.000 3/10500 880.0 0.041 0.023 0.034 -0.000 -0.001 -0.000 3/10500 890.0 0.041 0.023 0.033 -0.000 -0.001 -0.000 3/10500 900.0 0.040 0.023 0.033 -0.000 -0.001 -0.000 3/10500 910.0 0.040 0.022 0.032 -0.000 -0.001 -0.000 3/10500 920.0 0.039 0.022 0.032 -0.000 -0.001 -0.000 3/10500 930.0 0.039 0.022 0.032 -0.000 -0.001 -0.000 3/10500 940.0 0.038 0.022 0.031 -0.000 -0.001 -0.000 3/10500 950.0 0.038 0.022 0.031 -0.000 -0.001 -0.000 3/10500 960.0 0.038 0.021 0.031 -0.000 -0.001 -0.000 3/10500 970.0 0.037 0.021 0.030 -0.000 -0.001 -0.000 3/10500 980.0 0.037 0.021 0.030 -0.000 -0.001 -0.000 3/10500 990.0 0.036 0.021 0.030 -0.000 -0.001 -0.000 3/10500 1000.0 0.036 0.020 0.030 -0.000 -0.001 -0.000 3/10500 Thermal conductivity related properties were written into "kappa-m555.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:20:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|