----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:06:33]------------------------- 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: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pc (7) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.666318095491124 0.000000000000000 0.000000000000000 b 0.000000000000000 8.623939050000001 0.000000000000000 c -7.665738696264169 0.000000000000000 11.476341426356608 Atomic positions (fractional): *1 Ba 0.94825561900739 0.63541252180636 0.50167870538053 137.327 2 Ba 0.94825561900739 0.36458747819364 0.00167870538053 137.327 *3 Ca 0.73490563589322 0.23954885838119 0.25488078611281 40.078 *4 Ca 0.22852114843229 0.23954843796572 0.74849043424980 40.078 5 Ca 0.73490563589322 0.76045114161881 0.75488078611281 40.078 6 Ca 0.22852114843229 0.76045156203428 0.24849043424980 40.078 *7 I 0.84302521779433 0.43950341875007 0.69118595981077 126.904 *8 I 0.13327289788937 0.72239054407619 0.00168110423556 126.904 *9 I 0.46402624335775 0.43950790516529 0.31219204585518 126.904 *10 I 0.35339642516800 0.19912640512513 0.00168841185211 126.904 *11 I 0.63577903623514 0.92442328736610 0.31647967891098 126.904 *12 I 0.00618780622260 0.92442516547868 0.68688588359234 126.904 13 I 0.84302521779433 0.56049658124993 0.19118595981077 126.904 14 I 0.13327289788937 0.27760945592381 0.50168110423556 126.904 15 I 0.46402624335775 0.56049209483471 0.81219204585518 126.904 16 I 0.35339642516800 0.80087359487487 0.50168841185211 126.904 17 I 0.63577903623514 0.07557671263390 0.81647967891098 126.904 18 I 0.00618780622260 0.07557483452132 0.18688588359234 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.666318095491124 0.000000000000000 0.000000000000000 b 0.000000000000000 8.623939050000001 0.000000000000000 c -7.665738696264169 0.000000000000000 11.476341426356608 Atomic positions (fractional): *1 Ba 0.94825561900739 0.63541252180636 0.50167870538053 137.327 > 1 2 Ba 0.94825561900739 0.36458747819364 0.00167870538053 137.327 > 2 *3 Ca 0.73490563589322 0.23954885838119 0.25488078611281 40.078 > 3 *4 Ca 0.22852114843229 0.23954843796572 0.74849043424980 40.078 > 4 5 Ca 0.73490563589322 0.76045114161881 0.75488078611281 40.078 > 5 6 Ca 0.22852114843229 0.76045156203428 0.24849043424980 40.078 > 6 *7 I 0.84302521779433 0.43950341875007 0.69118595981077 126.904 > 7 *8 I 0.13327289788937 0.72239054407619 0.00168110423556 126.904 > 8 *9 I 0.46402624335775 0.43950790516529 0.31219204585518 126.904 > 9 *10 I 0.35339642516800 0.19912640512513 0.00168841185211 126.904 > 10 *11 I 0.63577903623514 0.92442328736610 0.31647967891098 126.904 > 11 *12 I 0.00618780622260 0.92442516547868 0.68688588359234 126.904 > 12 13 I 0.84302521779433 0.56049658124993 0.19118595981077 126.904 > 13 14 I 0.13327289788937 0.27760945592381 0.50168110423556 126.904 > 14 15 I 0.46402624335775 0.56049209483471 0.81219204585518 126.904 > 15 16 I 0.35339642516800 0.80087359487487 0.50168841185211 126.904 > 16 17 I 0.63577903623514 0.07557671263390 0.81647967891098 126.904 > 17 18 I 0.00618780622260 0.07557483452132 0.18688588359234 126.904 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.332636190982248 0.000000000000000 0.000000000000000 b 0.000000000000000 17.247878100000001 0.000000000000000 c -15.331477392528338 0.000000000000000 22.952682852713217 Atomic positions (fractional): *1 Ba 0.47412780950370 0.31770626090318 0.25083935269027 137.327 > 1 2 Ba 0.97412780950370 0.31770626090318 0.25083935269027 137.327 > 1 3 Ba 0.47412780950370 0.81770626090318 0.25083935269027 137.327 > 1 4 Ba 0.97412780950370 0.81770626090318 0.25083935269027 137.327 > 1 5 Ba 0.47412780950370 0.31770626090318 0.75083935269027 137.327 > 1 6 Ba 0.97412780950370 0.31770626090318 0.75083935269027 137.327 > 1 7 Ba 0.47412780950370 0.81770626090318 0.75083935269027 137.327 > 1 8 Ba 0.97412780950370 0.81770626090318 0.75083935269027 137.327 > 1 9 Ba 0.47412780950370 0.18229373909682 0.00083935269027 137.327 > 2 10 Ba 0.97412780950370 0.18229373909682 0.00083935269027 137.327 > 2 11 Ba 0.47412780950370 0.68229373909682 0.00083935269027 137.327 > 2 12 Ba 0.97412780950370 0.68229373909682 0.00083935269027 137.327 > 2 13 Ba 0.47412780950370 0.18229373909682 0.50083935269027 137.327 > 2 14 Ba 0.97412780950370 0.18229373909682 0.50083935269027 137.327 > 2 15 Ba 0.47412780950370 0.68229373909682 0.50083935269027 137.327 > 2 16 Ba 0.97412780950370 0.68229373909682 0.50083935269027 137.327 > 2 *17 Ca 0.36745281794661 0.11977442919059 0.12744039305641 40.078 > 3 18 Ca 0.86745281794661 0.11977442919059 0.12744039305641 40.078 > 3 19 Ca 0.36745281794661 0.61977442919059 0.12744039305641 40.078 > 3 20 Ca 0.86745281794661 0.61977442919059 0.12744039305641 40.078 > 3 21 Ca 0.36745281794661 0.11977442919059 0.62744039305640 40.078 > 3 22 Ca 0.86745281794661 0.11977442919059 0.62744039305640 40.078 > 3 23 Ca 0.36745281794661 0.61977442919059 0.62744039305640 40.078 > 3 24 Ca 0.86745281794661 0.61977442919059 0.62744039305640 40.078 > 3 *25 Ca 0.11426057421614 0.11977421898286 0.37424521712490 40.078 > 4 26 Ca 0.61426057421614 0.11977421898286 0.37424521712490 40.078 > 4 27 Ca 0.11426057421614 0.61977421898286 0.37424521712490 40.078 > 4 28 Ca 0.61426057421614 0.61977421898286 0.37424521712490 40.078 > 4 29 Ca 0.11426057421614 0.11977421898286 0.87424521712490 40.078 > 4 30 Ca 0.61426057421614 0.11977421898286 0.87424521712490 40.078 > 4 31 Ca 0.11426057421614 0.61977421898286 0.87424521712490 40.078 > 4 32 Ca 0.61426057421614 0.61977421898286 0.87424521712490 40.078 > 4 33 Ca 0.36745281794661 0.38022557080941 0.37744039305640 40.078 > 5 34 Ca 0.86745281794661 0.38022557080941 0.37744039305640 40.078 > 5 35 Ca 0.36745281794661 0.88022557080941 0.37744039305640 40.078 > 5 36 Ca 0.86745281794661 0.88022557080941 0.37744039305640 40.078 > 5 37 Ca 0.36745281794661 0.38022557080941 0.87744039305640 40.078 > 5 38 Ca 0.86745281794661 0.38022557080941 0.87744039305640 40.078 > 5 39 Ca 0.36745281794661 0.88022557080941 0.87744039305640 40.078 > 5 40 Ca 0.86745281794661 0.88022557080941 0.87744039305640 40.078 > 5 41 Ca 0.11426057421614 0.38022578101714 0.12424521712490 40.078 > 6 42 Ca 0.61426057421614 0.38022578101714 0.12424521712490 40.078 > 6 43 Ca 0.11426057421614 0.88022578101714 0.12424521712490 40.078 > 6 44 Ca 0.61426057421614 0.88022578101714 0.12424521712490 40.078 > 6 45 Ca 0.11426057421614 0.38022578101714 0.62424521712490 40.078 > 6 46 Ca 0.61426057421614 0.38022578101714 0.62424521712490 40.078 > 6 47 Ca 0.11426057421614 0.88022578101714 0.62424521712490 40.078 > 6 48 Ca 0.61426057421614 0.88022578101714 0.62424521712490 40.078 > 6 *49 I 0.42151260889716 0.21975170937504 0.34559297990539 126.904 > 7 50 I 0.92151260889716 0.21975170937504 0.34559297990539 126.904 > 7 51 I 0.42151260889716 0.71975170937504 0.34559297990539 126.904 > 7 52 I 0.92151260889716 0.71975170937504 0.34559297990539 126.904 > 7 53 I 0.42151260889716 0.21975170937504 0.84559297990538 126.904 > 7 54 I 0.92151260889716 0.21975170937504 0.84559297990538 126.904 > 7 55 I 0.42151260889716 0.71975170937504 0.84559297990538 126.904 > 7 56 I 0.92151260889716 0.71975170937504 0.84559297990538 126.904 > 7 *57 I 0.06663644894468 0.36119527203810 0.00084055211778 126.904 > 8 58 I 0.56663644894468 0.36119527203810 0.00084055211778 126.904 > 8 59 I 0.06663644894468 0.86119527203810 0.00084055211778 126.904 > 8 60 I 0.56663644894468 0.86119527203810 0.00084055211778 126.904 > 8 61 I 0.06663644894468 0.36119527203810 0.50084055211778 126.904 > 8 62 I 0.56663644894468 0.36119527203810 0.50084055211778 126.904 > 8 63 I 0.06663644894468 0.86119527203810 0.50084055211778 126.904 > 8 64 I 0.56663644894468 0.86119527203810 0.50084055211778 126.904 > 8 *65 I 0.23201312167888 0.21975395258265 0.15609602292759 126.904 > 9 66 I 0.73201312167888 0.21975395258265 0.15609602292759 126.904 > 9 67 I 0.23201312167888 0.71975395258265 0.15609602292759 126.904 > 9 68 I 0.73201312167888 0.71975395258265 0.15609602292759 126.904 > 9 69 I 0.23201312167888 0.21975395258265 0.65609602292759 126.904 > 9 70 I 0.73201312167888 0.21975395258265 0.65609602292759 126.904 > 9 71 I 0.23201312167888 0.71975395258265 0.65609602292759 126.904 > 9 72 I 0.73201312167888 0.71975395258265 0.65609602292759 126.904 > 9 *73 I 0.17669821258400 0.09956320256256 0.00084420592605 126.904 > 10 74 I 0.67669821258400 0.09956320256256 0.00084420592605 126.904 > 10 75 I 0.17669821258400 0.59956320256256 0.00084420592605 126.904 > 10 76 I 0.67669821258400 0.59956320256256 0.00084420592605 126.904 > 10 77 I 0.17669821258400 0.09956320256256 0.50084420592605 126.904 > 10 78 I 0.67669821258400 0.09956320256256 0.50084420592605 126.904 > 10 79 I 0.17669821258400 0.59956320256256 0.50084420592605 126.904 > 10 80 I 0.67669821258400 0.59956320256256 0.50084420592605 126.904 > 10 *81 I 0.31788951811757 0.46221164368305 0.15823983945549 126.904 > 11 82 I 0.81788951811757 0.46221164368305 0.15823983945549 126.904 > 11 83 I 0.31788951811757 0.96221164368305 0.15823983945549 126.904 > 11 84 I 0.81788951811757 0.96221164368305 0.15823983945549 126.904 > 11 85 I 0.31788951811757 0.46221164368305 0.65823983945549 126.904 > 11 86 I 0.81788951811757 0.46221164368305 0.65823983945549 126.904 > 11 87 I 0.31788951811757 0.96221164368305 0.65823983945549 126.904 > 11 88 I 0.81788951811757 0.96221164368305 0.65823983945549 126.904 > 11 *89 I 0.00309390311130 0.46221258273934 0.34344294179617 126.904 > 12 90 I 0.50309390311130 0.46221258273934 0.34344294179617 126.904 > 12 91 I 0.00309390311130 0.96221258273934 0.34344294179617 126.904 > 12 92 I 0.50309390311130 0.96221258273934 0.34344294179617 126.904 > 12 93 I 0.00309390311130 0.46221258273934 0.84344294179617 126.904 > 12 94 I 0.50309390311130 0.46221258273934 0.84344294179617 126.904 > 12 95 I 0.00309390311130 0.96221258273934 0.84344294179617 126.904 > 12 96 I 0.50309390311130 0.96221258273934 0.84344294179617 126.904 > 12 97 I 0.42151260889716 0.28024829062496 0.09559297990538 126.904 > 13 98 I 0.92151260889716 0.28024829062496 0.09559297990538 126.904 > 13 99 I 0.42151260889716 0.78024829062496 0.09559297990538 126.904 > 13 100 I 0.92151260889716 0.78024829062496 0.09559297990538 126.904 > 13 101 I 0.42151260889716 0.28024829062496 0.59559297990538 126.904 > 13 102 I 0.92151260889716 0.28024829062496 0.59559297990538 126.904 > 13 103 I 0.42151260889716 0.78024829062496 0.59559297990538 126.904 > 13 104 I 0.92151260889716 0.78024829062496 0.59559297990538 126.904 > 13 105 I 0.06663644894468 0.13880472796190 0.25084055211778 126.904 > 14 106 I 0.56663644894468 0.13880472796190 0.25084055211778 126.904 > 14 107 I 0.06663644894468 0.63880472796190 0.25084055211778 126.904 > 14 108 I 0.56663644894468 0.63880472796190 0.25084055211778 126.904 > 14 109 I 0.06663644894468 0.13880472796190 0.75084055211778 126.904 > 14 110 I 0.56663644894468 0.13880472796190 0.75084055211778 126.904 > 14 111 I 0.06663644894468 0.63880472796190 0.75084055211778 126.904 > 14 112 I 0.56663644894468 0.63880472796190 0.75084055211778 126.904 > 14 113 I 0.23201312167888 0.28024604741735 0.40609602292759 126.904 > 15 114 I 0.73201312167888 0.28024604741735 0.40609602292759 126.904 > 15 115 I 0.23201312167888 0.78024604741735 0.40609602292759 126.904 > 15 116 I 0.73201312167888 0.78024604741735 0.40609602292759 126.904 > 15 117 I 0.23201312167888 0.28024604741735 0.90609602292759 126.904 > 15 118 I 0.73201312167888 0.28024604741735 0.90609602292759 126.904 > 15 119 I 0.23201312167888 0.78024604741735 0.90609602292759 126.904 > 15 120 I 0.73201312167888 0.78024604741735 0.90609602292759 126.904 > 15 121 I 0.17669821258400 0.40043679743744 0.25084420592605 126.904 > 16 122 I 0.67669821258400 0.40043679743744 0.25084420592605 126.904 > 16 123 I 0.17669821258400 0.90043679743744 0.25084420592605 126.904 > 16 124 I 0.67669821258400 0.90043679743744 0.25084420592605 126.904 > 16 125 I 0.17669821258400 0.40043679743744 0.75084420592605 126.904 > 16 126 I 0.67669821258400 0.40043679743744 0.75084420592605 126.904 > 16 127 I 0.17669821258400 0.90043679743744 0.75084420592605 126.904 > 16 128 I 0.67669821258400 0.90043679743744 0.75084420592605 126.904 > 16 129 I 0.31788951811757 0.03778835631695 0.40823983945549 126.904 > 17 130 I 0.81788951811757 0.03778835631695 0.40823983945549 126.904 > 17 131 I 0.31788951811757 0.53778835631695 0.40823983945549 126.904 > 17 132 I 0.81788951811757 0.53778835631695 0.40823983945549 126.904 > 17 133 I 0.31788951811757 0.03778835631695 0.90823983945549 126.904 > 17 134 I 0.81788951811757 0.03778835631695 0.90823983945549 126.904 > 17 135 I 0.31788951811757 0.53778835631695 0.90823983945549 126.904 > 17 136 I 0.81788951811757 0.53778835631695 0.90823983945549 126.904 > 17 137 I 0.00309390311130 0.03778741726066 0.09344294179617 126.904 > 18 138 I 0.50309390311130 0.03778741726066 0.09344294179617 126.904 > 18 139 I 0.00309390311130 0.53778741726066 0.09344294179617 126.904 > 18 140 I 0.50309390311130 0.53778741726066 0.09344294179617 126.904 > 18 141 I 0.00309390311130 0.03778741726066 0.59344294179617 126.904 > 18 142 I 0.50309390311130 0.03778741726066 0.59344294179617 126.904 > 18 143 I 0.00309390311130 0.53778741726066 0.59344294179617 126.904 > 18 144 I 0.50309390311130 0.53778741726066 0.59344294179617 126.904 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9463402 0.0000000 0.0000187 0.0000000 4.0415299 0.0000000 0.0000176 0.0000000 3.9933271 -------------------------- Born effective charges -------------------------- 1 Ba 2.5077790 -0.0095788 -0.0001959 -0.1669109 2.6487097 0.0001397 -0.0003764 0.0000739 2.6459419 2 Ba 2.5077790 0.0095788 -0.0001959 0.1669109 2.6487097 -0.0001397 -0.0003764 -0.0000739 2.6459419 3 Ca 2.3329514 0.1494149 -0.1003338 -0.0913373 2.5845791 0.0302492 0.1870648 0.0508033 2.3933325 4 Ca 2.3323876 0.1492717 0.1009690 -0.0910718 2.5845603 -0.0306706 -0.1868994 -0.0499777 2.3925943 5 Ca 2.3329514 -0.1494149 -0.1003338 0.0913373 2.5845791 -0.0302492 0.1870648 -0.0508033 2.3933325 6 Ca 2.3323876 -0.1492717 0.1009690 0.0910718 2.5845603 0.0306706 -0.1868994 0.0499777 2.3925943 7 I -1.3436918 0.4308980 0.3458350 0.4034717 -1.3520060 0.2201332 0.3115108 0.2061489 -1.0729092 8 I -0.6778354 -0.0933026 -0.0000981 -0.1352697 -1.0332513 0.0000312 0.0002487 -0.0001404 -1.7765243 9 I -1.3443626 0.4305802 -0.3459007 0.4025268 -1.3526102 -0.2207557 -0.3116672 -0.2064067 -1.0736198 10 I -1.3159146 0.1099497 0.0003031 0.1597234 -0.5624748 0.0003374 0.0005825 -0.0004858 -1.8499838 11 I -1.2457908 -0.4292860 -0.2023370 -0.4468791 -1.7587087 0.3939164 -0.2236322 0.3806963 -0.8298635 12 I -1.2455228 -0.4290902 0.2017584 -0.4467819 -1.7587980 -0.3939519 0.2231683 -0.3813771 -0.8289682 13 I -1.3436918 -0.4308980 0.3458350 -0.4034717 -1.3520060 -0.2201332 0.3115108 -0.2061489 -1.0729092 14 I -0.6778354 0.0933026 -0.0000981 0.1352697 -1.0332513 -0.0000312 0.0002487 0.0001404 -1.7765243 15 I -1.3443626 -0.4305802 -0.3459007 -0.4025268 -1.3526102 0.2207557 -0.3116672 0.2064067 -1.0736198 16 I -1.3159146 -0.1099497 0.0003031 -0.1597234 -0.5624748 -0.0003374 0.0005825 0.0004858 -1.8499838 17 I -1.2457908 0.4292860 -0.2023370 0.4468791 -1.7587087 -0.3939164 -0.2236322 -0.3806963 -0.8298635 18 I -1.2455228 0.4290902 0.2017584 0.4467819 -1.7587980 0.3939519 0.2231683 0.3813771 -0.8289682 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5940 Number of blocks in projector: 5940 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: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 286 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 26 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1296 / 1296 (1) 287 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 286 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 26 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 178 eigenvectors found. (1) Complementary block size: 15 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 243 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 243 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5940, 5860), data: False |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 7), data: (500, 16) @ (16, 7) |-- (250, 243), data: True |-- (250, 241), data: True |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 7), data: (500, 16) @ (16, 7) |-- (250, 243), data: True |-- (250, 241), data: True |-- (684, 675), data: False |-- (684, 6), data: (684, 15) @ (15, 6) |-- (184, 178), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1278), data: False |-- (1296, 26), data: (1296, 44) @ (44, 26) |-- (296, 286), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1279), data: False |-- (1296, 24), data: (1296, 41) @ (41, 24) |-- (296, 287), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 26), data: (1296, 44) @ (44, 26) |-- (296, 286), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 1120 - Time: 1.813 Solver_block: 200 / 1120 - Time: 1.607 Solver_block: 300 / 1120 - Time: 1.610 Solver_block: 400 / 1120 - Time: 1.604 Solver_block: 500 / 1120 - Time: 1.604 Solver_block: 600 / 1120 - Time: 1.603 Solver_block: 700 / 1120 - Time: 1.605 Solver_block: 800 / 1120 - Time: 1.603 Solver_block: 900 / 1120 - Time: 1.603 Solver_block: 1000 / 1120 - Time: 1.604 Solver_block: 1100 / 1120 - Time: 1.608 Solver_block: 1120 / 1120 - Time: 0.494 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 18.867 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5940 Number of blocks in projector: 5940 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: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 286 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 26 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1296 / 1296 (1) 287 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 286 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 26 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 178 eigenvectors found. (1) Complementary block size: 15 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 243 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 243 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5940, 5860), data: False |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 7), data: (500, 16) @ (16, 7) |-- (250, 243), data: True |-- (250, 241), data: True |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 7), data: (500, 16) @ (16, 7) |-- (250, 243), data: True |-- (250, 241), data: True |-- (684, 675), data: False |-- (684, 6), data: (684, 15) @ (15, 6) |-- (184, 178), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1278), data: False |-- (1296, 26), data: (1296, 44) @ (44, 26) |-- (296, 286), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1279), data: False |-- (1296, 24), data: (1296, 41) @ (41, 24) |-- (296, 287), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 26), data: (1296, 44) @ (44, 26) |-- (296, 286), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:07:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:07:54]------------------------- 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: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pc (7) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.666318095491124 0.000000000000000 0.000000000000000 b 0.000000000000000 8.623939050000001 0.000000000000000 c -7.665738696264169 0.000000000000000 11.476341426356608 Atomic positions (fractional): 1 Ba 0.94825561900739 0.63541252180636 0.50167870538053 137.327 2 Ba 0.94825561900739 0.36458747819364 0.00167870538053 137.327 3 Ca 0.73490563589322 0.23954885838119 0.25488078611281 40.078 4 Ca 0.22852114843229 0.23954843796572 0.74849043424980 40.078 5 Ca 0.73490563589322 0.76045114161881 0.75488078611281 40.078 6 Ca 0.22852114843229 0.76045156203428 0.24849043424980 40.078 7 I 0.84302521779433 0.43950341875007 0.69118595981077 126.904 8 I 0.13327289788937 0.72239054407619 0.00168110423556 126.904 9 I 0.46402624335775 0.43950790516529 0.31219204585518 126.904 10 I 0.35339642516800 0.19912640512513 0.00168841185211 126.904 11 I 0.63577903623514 0.92442328736610 0.31647967891098 126.904 12 I 0.00618780622260 0.92442516547868 0.68688588359234 126.904 13 I 0.84302521779433 0.56049658124993 0.19118595981077 126.904 14 I 0.13327289788937 0.27760945592381 0.50168110423556 126.904 15 I 0.46402624335775 0.56049209483471 0.81219204585518 126.904 16 I 0.35339642516800 0.80087359487487 0.50168841185211 126.904 17 I 0.63577903623514 0.07557671263390 0.81647967891098 126.904 18 I 0.00618780622260 0.07557483452132 0.18688588359234 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.332636190982248 0.000000000000000 0.000000000000000 b 0.000000000000000 17.247878100000001 0.000000000000000 c -15.331477392528338 0.000000000000000 22.952682852713217 Atomic positions (fractional): 1 Ba 0.47412780950370 0.31770626090318 0.25083935269027 137.327 > 1 2 Ba 0.97412780950370 0.31770626090318 0.25083935269027 137.327 > 1 3 Ba 0.47412780950370 0.81770626090318 0.25083935269027 137.327 > 1 4 Ba 0.97412780950370 0.81770626090318 0.25083935269027 137.327 > 1 5 Ba 0.47412780950370 0.31770626090318 0.75083935269027 137.327 > 1 6 Ba 0.97412780950370 0.31770626090318 0.75083935269027 137.327 > 1 7 Ba 0.47412780950370 0.81770626090318 0.75083935269027 137.327 > 1 8 Ba 0.97412780950370 0.81770626090318 0.75083935269027 137.327 > 1 9 Ba 0.47412780950370 0.18229373909682 0.00083935269027 137.327 > 9 10 Ba 0.97412780950370 0.18229373909682 0.00083935269027 137.327 > 9 11 Ba 0.47412780950370 0.68229373909682 0.00083935269027 137.327 > 9 12 Ba 0.97412780950370 0.68229373909682 0.00083935269027 137.327 > 9 13 Ba 0.47412780950370 0.18229373909682 0.50083935269027 137.327 > 9 14 Ba 0.97412780950370 0.18229373909682 0.50083935269027 137.327 > 9 15 Ba 0.47412780950370 0.68229373909682 0.50083935269027 137.327 > 9 16 Ba 0.97412780950370 0.68229373909682 0.50083935269027 137.327 > 9 17 Ca 0.36745281794661 0.11977442919059 0.12744039305641 40.078 > 17 18 Ca 0.86745281794661 0.11977442919059 0.12744039305641 40.078 > 17 19 Ca 0.36745281794661 0.61977442919059 0.12744039305641 40.078 > 17 20 Ca 0.86745281794661 0.61977442919059 0.12744039305641 40.078 > 17 21 Ca 0.36745281794661 0.11977442919059 0.62744039305640 40.078 > 17 22 Ca 0.86745281794661 0.11977442919059 0.62744039305640 40.078 > 17 23 Ca 0.36745281794661 0.61977442919059 0.62744039305640 40.078 > 17 24 Ca 0.86745281794661 0.61977442919059 0.62744039305640 40.078 > 17 25 Ca 0.11426057421614 0.11977421898286 0.37424521712490 40.078 > 25 26 Ca 0.61426057421614 0.11977421898286 0.37424521712490 40.078 > 25 27 Ca 0.11426057421614 0.61977421898286 0.37424521712490 40.078 > 25 28 Ca 0.61426057421614 0.61977421898286 0.37424521712490 40.078 > 25 29 Ca 0.11426057421614 0.11977421898286 0.87424521712490 40.078 > 25 30 Ca 0.61426057421614 0.11977421898286 0.87424521712490 40.078 > 25 31 Ca 0.11426057421614 0.61977421898286 0.87424521712490 40.078 > 25 32 Ca 0.61426057421614 0.61977421898286 0.87424521712490 40.078 > 25 33 Ca 0.36745281794661 0.38022557080941 0.37744039305640 40.078 > 33 34 Ca 0.86745281794661 0.38022557080941 0.37744039305640 40.078 > 33 35 Ca 0.36745281794661 0.88022557080941 0.37744039305640 40.078 > 33 36 Ca 0.86745281794661 0.88022557080941 0.37744039305640 40.078 > 33 37 Ca 0.36745281794661 0.38022557080941 0.87744039305640 40.078 > 33 38 Ca 0.86745281794661 0.38022557080941 0.87744039305640 40.078 > 33 39 Ca 0.36745281794661 0.88022557080941 0.87744039305640 40.078 > 33 40 Ca 0.86745281794661 0.88022557080941 0.87744039305640 40.078 > 33 41 Ca 0.11426057421614 0.38022578101714 0.12424521712490 40.078 > 41 42 Ca 0.61426057421614 0.38022578101714 0.12424521712490 40.078 > 41 43 Ca 0.11426057421614 0.88022578101714 0.12424521712490 40.078 > 41 44 Ca 0.61426057421614 0.88022578101714 0.12424521712490 40.078 > 41 45 Ca 0.11426057421614 0.38022578101714 0.62424521712490 40.078 > 41 46 Ca 0.61426057421614 0.38022578101714 0.62424521712490 40.078 > 41 47 Ca 0.11426057421614 0.88022578101714 0.62424521712490 40.078 > 41 48 Ca 0.61426057421614 0.88022578101714 0.62424521712490 40.078 > 41 49 I 0.42151260889716 0.21975170937504 0.34559297990539 126.904 > 49 50 I 0.92151260889716 0.21975170937504 0.34559297990539 126.904 > 49 51 I 0.42151260889716 0.71975170937504 0.34559297990539 126.904 > 49 52 I 0.92151260889716 0.71975170937504 0.34559297990539 126.904 > 49 53 I 0.42151260889716 0.21975170937504 0.84559297990538 126.904 > 49 54 I 0.92151260889716 0.21975170937504 0.84559297990538 126.904 > 49 55 I 0.42151260889716 0.71975170937504 0.84559297990538 126.904 > 49 56 I 0.92151260889716 0.71975170937504 0.84559297990538 126.904 > 49 57 I 0.06663644894468 0.36119527203810 0.00084055211778 126.904 > 57 58 I 0.56663644894468 0.36119527203810 0.00084055211778 126.904 > 57 59 I 0.06663644894468 0.86119527203810 0.00084055211778 126.904 > 57 60 I 0.56663644894468 0.86119527203810 0.00084055211778 126.904 > 57 61 I 0.06663644894468 0.36119527203810 0.50084055211778 126.904 > 57 62 I 0.56663644894468 0.36119527203810 0.50084055211778 126.904 > 57 63 I 0.06663644894468 0.86119527203810 0.50084055211778 126.904 > 57 64 I 0.56663644894468 0.86119527203810 0.50084055211778 126.904 > 57 65 I 0.23201312167888 0.21975395258265 0.15609602292759 126.904 > 65 66 I 0.73201312167888 0.21975395258265 0.15609602292759 126.904 > 65 67 I 0.23201312167888 0.71975395258265 0.15609602292759 126.904 > 65 68 I 0.73201312167888 0.71975395258265 0.15609602292759 126.904 > 65 69 I 0.23201312167888 0.21975395258265 0.65609602292759 126.904 > 65 70 I 0.73201312167888 0.21975395258265 0.65609602292759 126.904 > 65 71 I 0.23201312167888 0.71975395258265 0.65609602292759 126.904 > 65 72 I 0.73201312167888 0.71975395258265 0.65609602292759 126.904 > 65 73 I 0.17669821258400 0.09956320256256 0.00084420592605 126.904 > 73 74 I 0.67669821258400 0.09956320256256 0.00084420592605 126.904 > 73 75 I 0.17669821258400 0.59956320256256 0.00084420592605 126.904 > 73 76 I 0.67669821258400 0.59956320256256 0.00084420592605 126.904 > 73 77 I 0.17669821258400 0.09956320256256 0.50084420592605 126.904 > 73 78 I 0.67669821258400 0.09956320256256 0.50084420592605 126.904 > 73 79 I 0.17669821258400 0.59956320256256 0.50084420592605 126.904 > 73 80 I 0.67669821258400 0.59956320256256 0.50084420592605 126.904 > 73 81 I 0.31788951811757 0.46221164368305 0.15823983945549 126.904 > 81 82 I 0.81788951811757 0.46221164368305 0.15823983945549 126.904 > 81 83 I 0.31788951811757 0.96221164368305 0.15823983945549 126.904 > 81 84 I 0.81788951811757 0.96221164368305 0.15823983945549 126.904 > 81 85 I 0.31788951811757 0.46221164368305 0.65823983945549 126.904 > 81 86 I 0.81788951811757 0.46221164368305 0.65823983945549 126.904 > 81 87 I 0.31788951811757 0.96221164368305 0.65823983945549 126.904 > 81 88 I 0.81788951811757 0.96221164368305 0.65823983945549 126.904 > 81 89 I 0.00309390311130 0.46221258273934 0.34344294179617 126.904 > 89 90 I 0.50309390311130 0.46221258273934 0.34344294179617 126.904 > 89 91 I 0.00309390311130 0.96221258273934 0.34344294179617 126.904 > 89 92 I 0.50309390311130 0.96221258273934 0.34344294179617 126.904 > 89 93 I 0.00309390311130 0.46221258273934 0.84344294179617 126.904 > 89 94 I 0.50309390311130 0.46221258273934 0.84344294179617 126.904 > 89 95 I 0.00309390311130 0.96221258273934 0.84344294179617 126.904 > 89 96 I 0.50309390311130 0.96221258273934 0.84344294179617 126.904 > 89 97 I 0.42151260889716 0.28024829062496 0.09559297990538 126.904 > 97 98 I 0.92151260889716 0.28024829062496 0.09559297990538 126.904 > 97 99 I 0.42151260889716 0.78024829062496 0.09559297990538 126.904 > 97 100 I 0.92151260889716 0.78024829062496 0.09559297990538 126.904 > 97 101 I 0.42151260889716 0.28024829062496 0.59559297990538 126.904 > 97 102 I 0.92151260889716 0.28024829062496 0.59559297990538 126.904 > 97 103 I 0.42151260889716 0.78024829062496 0.59559297990538 126.904 > 97 104 I 0.92151260889716 0.78024829062496 0.59559297990538 126.904 > 97 105 I 0.06663644894468 0.13880472796190 0.25084055211778 126.904 > 105 106 I 0.56663644894468 0.13880472796190 0.25084055211778 126.904 > 105 107 I 0.06663644894468 0.63880472796190 0.25084055211778 126.904 > 105 108 I 0.56663644894468 0.63880472796190 0.25084055211778 126.904 > 105 109 I 0.06663644894468 0.13880472796190 0.75084055211778 126.904 > 105 110 I 0.56663644894468 0.13880472796190 0.75084055211778 126.904 > 105 111 I 0.06663644894468 0.63880472796190 0.75084055211778 126.904 > 105 112 I 0.56663644894468 0.63880472796190 0.75084055211778 126.904 > 105 113 I 0.23201312167888 0.28024604741735 0.40609602292759 126.904 > 113 114 I 0.73201312167888 0.28024604741735 0.40609602292759 126.904 > 113 115 I 0.23201312167888 0.78024604741735 0.40609602292759 126.904 > 113 116 I 0.73201312167888 0.78024604741735 0.40609602292759 126.904 > 113 117 I 0.23201312167888 0.28024604741735 0.90609602292759 126.904 > 113 118 I 0.73201312167888 0.28024604741735 0.90609602292759 126.904 > 113 119 I 0.23201312167888 0.78024604741735 0.90609602292759 126.904 > 113 120 I 0.73201312167888 0.78024604741735 0.90609602292759 126.904 > 113 121 I 0.17669821258400 0.40043679743744 0.25084420592605 126.904 > 121 122 I 0.67669821258400 0.40043679743744 0.25084420592605 126.904 > 121 123 I 0.17669821258400 0.90043679743744 0.25084420592605 126.904 > 121 124 I 0.67669821258400 0.90043679743744 0.25084420592605 126.904 > 121 125 I 0.17669821258400 0.40043679743744 0.75084420592605 126.904 > 121 126 I 0.67669821258400 0.40043679743744 0.75084420592605 126.904 > 121 127 I 0.17669821258400 0.90043679743744 0.75084420592605 126.904 > 121 128 I 0.67669821258400 0.90043679743744 0.75084420592605 126.904 > 121 129 I 0.31788951811757 0.03778835631695 0.40823983945549 126.904 > 129 130 I 0.81788951811757 0.03778835631695 0.40823983945549 126.904 > 129 131 I 0.31788951811757 0.53778835631695 0.40823983945549 126.904 > 129 132 I 0.81788951811757 0.53778835631695 0.40823983945549 126.904 > 129 133 I 0.31788951811757 0.03778835631695 0.90823983945549 126.904 > 129 134 I 0.81788951811757 0.03778835631695 0.90823983945549 126.904 > 129 135 I 0.31788951811757 0.53778835631695 0.90823983945549 126.904 > 129 136 I 0.81788951811757 0.53778835631695 0.90823983945549 126.904 > 129 137 I 0.00309390311130 0.03778741726066 0.09344294179617 126.904 > 137 138 I 0.50309390311130 0.03778741726066 0.09344294179617 126.904 > 137 139 I 0.00309390311130 0.53778741726066 0.09344294179617 126.904 > 137 140 I 0.50309390311130 0.53778741726066 0.09344294179617 126.904 > 137 141 I 0.00309390311130 0.03778741726066 0.59344294179617 126.904 > 137 142 I 0.50309390311130 0.03778741726066 0.59344294179617 126.904 > 137 143 I 0.00309390311130 0.53778741726066 0.59344294179617 126.904 > 137 144 I 0.50309390311130 0.53778741726066 0.59344294179617 126.904 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9463402 0.0000000 0.0000187 0.0000000 4.0415299 0.0000000 0.0000176 0.0000000 3.9933271 -------------------------- Born effective charges -------------------------- 1 Ba 2.5077790 -0.0095788 -0.0001959 -0.1669109 2.6487097 0.0001397 -0.0003764 0.0000739 2.6459419 2 Ba 2.5077790 0.0095788 -0.0001959 0.1669109 2.6487097 -0.0001397 -0.0003764 -0.0000739 2.6459419 3 Ca 2.3329514 0.1494149 -0.1003338 -0.0913373 2.5845791 0.0302492 0.1870648 0.0508033 2.3933325 4 Ca 2.3323876 0.1492717 0.1009690 -0.0910718 2.5845603 -0.0306706 -0.1868994 -0.0499777 2.3925943 5 Ca 2.3329514 -0.1494149 -0.1003338 0.0913373 2.5845791 -0.0302492 0.1870648 -0.0508033 2.3933325 6 Ca 2.3323876 -0.1492717 0.1009690 0.0910718 2.5845603 0.0306706 -0.1868994 0.0499777 2.3925943 7 I -1.3436918 0.4308980 0.3458350 0.4034717 -1.3520060 0.2201332 0.3115108 0.2061489 -1.0729092 8 I -0.6778354 -0.0933026 -0.0000981 -0.1352697 -1.0332513 0.0000312 0.0002487 -0.0001404 -1.7765243 9 I -1.3443626 0.4305802 -0.3459007 0.4025268 -1.3526102 -0.2207557 -0.3116672 -0.2064067 -1.0736198 10 I -1.3159146 0.1099497 0.0003031 0.1597234 -0.5624748 0.0003374 0.0005825 -0.0004858 -1.8499838 11 I -1.2457908 -0.4292860 -0.2023370 -0.4468791 -1.7587087 0.3939164 -0.2236322 0.3806963 -0.8298635 12 I -1.2455228 -0.4290902 0.2017584 -0.4467819 -1.7587980 -0.3939519 0.2231683 -0.3813771 -0.8289682 13 I -1.3436918 -0.4308980 0.3458350 -0.4034717 -1.3520060 -0.2201332 0.3115108 -0.2061489 -1.0729092 14 I -0.6778354 0.0933026 -0.0000981 0.1352697 -1.0332513 -0.0000312 0.0002487 0.0001404 -1.7765243 15 I -1.3443626 -0.4305802 -0.3459007 -0.4025268 -1.3526102 0.2207557 -0.3116672 0.2064067 -1.0736198 16 I -1.3159146 -0.1099497 0.0003031 -0.1597234 -0.5624748 -0.0003374 0.0005825 0.0004858 -1.8499838 17 I -1.2457908 0.4292860 -0.2023370 0.4468791 -1.7587087 -0.3939164 -0.2236322 -0.3806963 -0.8298635 18 I -1.2455228 0.4290902 0.2017584 0.4467819 -1.7587980 0.3939519 0.2231683 0.3813771 -0.8289682 ---------------------------------------------------------------------------- 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] [-0.0056 0.0000 0.0083] [ 0.0056 0.0000 -0.0083] 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] [-0.0056 0.0000 0.0083] [ 0.0056 0.0000 -0.0083] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0056 0.0000 0.0083] [ 0.0056 0.0000 -0.0083] 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] [-0.0056 0.0000 0.0083] [ 0.0056 0.0000 -0.0083] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0056 0.0000 0.0083] [ 0.0056 0.0000 -0.0083] 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] [-0.0056 0.0000 0.0083] [ 0.0056 0.0000 -0.0083] 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] [-0.0056 0.0000 0.0083] [ 0.0056 0.0000 -0.0083] 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] [-0.0056 0.0000 0.0083] [ 0.0056 0.0000 -0.0083] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0056 0.0000 0.0083] [ 0.0056 0.0000 -0.0083] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000003 (xxx) -0.00000003 (xxx) -0.00000003 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000005 (xz) -0.00000005 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:08:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:08:51]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pc (7) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.666318095491124 0.000000000000000 0.000000000000000 b 0.000000000000000 8.623939050000001 0.000000000000000 c -7.665738696264169 0.000000000000000 11.476341426356608 Atomic positions (fractional): 1 Ba 0.94825561900739 0.63541252180636 0.50167870538053 137.327 2 Ba 0.94825561900739 0.36458747819364 0.00167870538053 137.327 3 Ca 0.73490563589322 0.23954885838119 0.25488078611281 40.078 4 Ca 0.22852114843229 0.23954843796572 0.74849043424980 40.078 5 Ca 0.73490563589322 0.76045114161881 0.75488078611281 40.078 6 Ca 0.22852114843229 0.76045156203428 0.24849043424980 40.078 7 I 0.84302521779433 0.43950341875007 0.69118595981077 126.904 8 I 0.13327289788937 0.72239054407619 0.00168110423556 126.904 9 I 0.46402624335775 0.43950790516529 0.31219204585518 126.904 10 I 0.35339642516800 0.19912640512513 0.00168841185211 126.904 11 I 0.63577903623514 0.92442328736610 0.31647967891098 126.904 12 I 0.00618780622260 0.92442516547868 0.68688588359234 126.904 13 I 0.84302521779433 0.56049658124993 0.19118595981077 126.904 14 I 0.13327289788937 0.27760945592381 0.50168110423556 126.904 15 I 0.46402624335775 0.56049209483471 0.81219204585518 126.904 16 I 0.35339642516800 0.80087359487487 0.50168841185211 126.904 17 I 0.63577903623514 0.07557671263390 0.81647967891098 126.904 18 I 0.00618780622260 0.07557483452132 0.18688588359234 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.332636190982248 0.000000000000000 0.000000000000000 b 0.000000000000000 17.247878100000001 0.000000000000000 c -15.331477392528338 0.000000000000000 22.952682852713217 Atomic positions (fractional): 1 Ba 0.47412780950370 0.31770626090318 0.25083935269027 137.327 > 1 2 Ba 0.97412780950370 0.31770626090318 0.25083935269027 137.327 > 1 3 Ba 0.47412780950370 0.81770626090318 0.25083935269027 137.327 > 1 4 Ba 0.97412780950370 0.81770626090318 0.25083935269027 137.327 > 1 5 Ba 0.47412780950370 0.31770626090318 0.75083935269027 137.327 > 1 6 Ba 0.97412780950370 0.31770626090318 0.75083935269027 137.327 > 1 7 Ba 0.47412780950370 0.81770626090318 0.75083935269027 137.327 > 1 8 Ba 0.97412780950370 0.81770626090318 0.75083935269027 137.327 > 1 9 Ba 0.47412780950370 0.18229373909682 0.00083935269027 137.327 > 9 10 Ba 0.97412780950370 0.18229373909682 0.00083935269027 137.327 > 9 11 Ba 0.47412780950370 0.68229373909682 0.00083935269027 137.327 > 9 12 Ba 0.97412780950370 0.68229373909682 0.00083935269027 137.327 > 9 13 Ba 0.47412780950370 0.18229373909682 0.50083935269027 137.327 > 9 14 Ba 0.97412780950370 0.18229373909682 0.50083935269027 137.327 > 9 15 Ba 0.47412780950370 0.68229373909682 0.50083935269027 137.327 > 9 16 Ba 0.97412780950370 0.68229373909682 0.50083935269027 137.327 > 9 17 Ca 0.36745281794661 0.11977442919059 0.12744039305641 40.078 > 17 18 Ca 0.86745281794661 0.11977442919059 0.12744039305641 40.078 > 17 19 Ca 0.36745281794661 0.61977442919059 0.12744039305641 40.078 > 17 20 Ca 0.86745281794661 0.61977442919059 0.12744039305641 40.078 > 17 21 Ca 0.36745281794661 0.11977442919059 0.62744039305640 40.078 > 17 22 Ca 0.86745281794661 0.11977442919059 0.62744039305640 40.078 > 17 23 Ca 0.36745281794661 0.61977442919059 0.62744039305640 40.078 > 17 24 Ca 0.86745281794661 0.61977442919059 0.62744039305640 40.078 > 17 25 Ca 0.11426057421614 0.11977421898286 0.37424521712490 40.078 > 25 26 Ca 0.61426057421614 0.11977421898286 0.37424521712490 40.078 > 25 27 Ca 0.11426057421614 0.61977421898286 0.37424521712490 40.078 > 25 28 Ca 0.61426057421614 0.61977421898286 0.37424521712490 40.078 > 25 29 Ca 0.11426057421614 0.11977421898286 0.87424521712490 40.078 > 25 30 Ca 0.61426057421614 0.11977421898286 0.87424521712490 40.078 > 25 31 Ca 0.11426057421614 0.61977421898286 0.87424521712490 40.078 > 25 32 Ca 0.61426057421614 0.61977421898286 0.87424521712490 40.078 > 25 33 Ca 0.36745281794661 0.38022557080941 0.37744039305640 40.078 > 33 34 Ca 0.86745281794661 0.38022557080941 0.37744039305640 40.078 > 33 35 Ca 0.36745281794661 0.88022557080941 0.37744039305640 40.078 > 33 36 Ca 0.86745281794661 0.88022557080941 0.37744039305640 40.078 > 33 37 Ca 0.36745281794661 0.38022557080941 0.87744039305640 40.078 > 33 38 Ca 0.86745281794661 0.38022557080941 0.87744039305640 40.078 > 33 39 Ca 0.36745281794661 0.88022557080941 0.87744039305640 40.078 > 33 40 Ca 0.86745281794661 0.88022557080941 0.87744039305640 40.078 > 33 41 Ca 0.11426057421614 0.38022578101714 0.12424521712490 40.078 > 41 42 Ca 0.61426057421614 0.38022578101714 0.12424521712490 40.078 > 41 43 Ca 0.11426057421614 0.88022578101714 0.12424521712490 40.078 > 41 44 Ca 0.61426057421614 0.88022578101714 0.12424521712490 40.078 > 41 45 Ca 0.11426057421614 0.38022578101714 0.62424521712490 40.078 > 41 46 Ca 0.61426057421614 0.38022578101714 0.62424521712490 40.078 > 41 47 Ca 0.11426057421614 0.88022578101714 0.62424521712490 40.078 > 41 48 Ca 0.61426057421614 0.88022578101714 0.62424521712490 40.078 > 41 49 I 0.42151260889716 0.21975170937504 0.34559297990539 126.904 > 49 50 I 0.92151260889716 0.21975170937504 0.34559297990539 126.904 > 49 51 I 0.42151260889716 0.71975170937504 0.34559297990539 126.904 > 49 52 I 0.92151260889716 0.71975170937504 0.34559297990539 126.904 > 49 53 I 0.42151260889716 0.21975170937504 0.84559297990538 126.904 > 49 54 I 0.92151260889716 0.21975170937504 0.84559297990538 126.904 > 49 55 I 0.42151260889716 0.71975170937504 0.84559297990538 126.904 > 49 56 I 0.92151260889716 0.71975170937504 0.84559297990538 126.904 > 49 57 I 0.06663644894468 0.36119527203810 0.00084055211778 126.904 > 57 58 I 0.56663644894468 0.36119527203810 0.00084055211778 126.904 > 57 59 I 0.06663644894468 0.86119527203810 0.00084055211778 126.904 > 57 60 I 0.56663644894468 0.86119527203810 0.00084055211778 126.904 > 57 61 I 0.06663644894468 0.36119527203810 0.50084055211778 126.904 > 57 62 I 0.56663644894468 0.36119527203810 0.50084055211778 126.904 > 57 63 I 0.06663644894468 0.86119527203810 0.50084055211778 126.904 > 57 64 I 0.56663644894468 0.86119527203810 0.50084055211778 126.904 > 57 65 I 0.23201312167888 0.21975395258265 0.15609602292759 126.904 > 65 66 I 0.73201312167888 0.21975395258265 0.15609602292759 126.904 > 65 67 I 0.23201312167888 0.71975395258265 0.15609602292759 126.904 > 65 68 I 0.73201312167888 0.71975395258265 0.15609602292759 126.904 > 65 69 I 0.23201312167888 0.21975395258265 0.65609602292759 126.904 > 65 70 I 0.73201312167888 0.21975395258265 0.65609602292759 126.904 > 65 71 I 0.23201312167888 0.71975395258265 0.65609602292759 126.904 > 65 72 I 0.73201312167888 0.71975395258265 0.65609602292759 126.904 > 65 73 I 0.17669821258400 0.09956320256256 0.00084420592605 126.904 > 73 74 I 0.67669821258400 0.09956320256256 0.00084420592605 126.904 > 73 75 I 0.17669821258400 0.59956320256256 0.00084420592605 126.904 > 73 76 I 0.67669821258400 0.59956320256256 0.00084420592605 126.904 > 73 77 I 0.17669821258400 0.09956320256256 0.50084420592605 126.904 > 73 78 I 0.67669821258400 0.09956320256256 0.50084420592605 126.904 > 73 79 I 0.17669821258400 0.59956320256256 0.50084420592605 126.904 > 73 80 I 0.67669821258400 0.59956320256256 0.50084420592605 126.904 > 73 81 I 0.31788951811757 0.46221164368305 0.15823983945549 126.904 > 81 82 I 0.81788951811757 0.46221164368305 0.15823983945549 126.904 > 81 83 I 0.31788951811757 0.96221164368305 0.15823983945549 126.904 > 81 84 I 0.81788951811757 0.96221164368305 0.15823983945549 126.904 > 81 85 I 0.31788951811757 0.46221164368305 0.65823983945549 126.904 > 81 86 I 0.81788951811757 0.46221164368305 0.65823983945549 126.904 > 81 87 I 0.31788951811757 0.96221164368305 0.65823983945549 126.904 > 81 88 I 0.81788951811757 0.96221164368305 0.65823983945549 126.904 > 81 89 I 0.00309390311130 0.46221258273934 0.34344294179617 126.904 > 89 90 I 0.50309390311130 0.46221258273934 0.34344294179617 126.904 > 89 91 I 0.00309390311130 0.96221258273934 0.34344294179617 126.904 > 89 92 I 0.50309390311130 0.96221258273934 0.34344294179617 126.904 > 89 93 I 0.00309390311130 0.46221258273934 0.84344294179617 126.904 > 89 94 I 0.50309390311130 0.46221258273934 0.84344294179617 126.904 > 89 95 I 0.00309390311130 0.96221258273934 0.84344294179617 126.904 > 89 96 I 0.50309390311130 0.96221258273934 0.84344294179617 126.904 > 89 97 I 0.42151260889716 0.28024829062496 0.09559297990538 126.904 > 97 98 I 0.92151260889716 0.28024829062496 0.09559297990538 126.904 > 97 99 I 0.42151260889716 0.78024829062496 0.09559297990538 126.904 > 97 100 I 0.92151260889716 0.78024829062496 0.09559297990538 126.904 > 97 101 I 0.42151260889716 0.28024829062496 0.59559297990538 126.904 > 97 102 I 0.92151260889716 0.28024829062496 0.59559297990538 126.904 > 97 103 I 0.42151260889716 0.78024829062496 0.59559297990538 126.904 > 97 104 I 0.92151260889716 0.78024829062496 0.59559297990538 126.904 > 97 105 I 0.06663644894468 0.13880472796190 0.25084055211778 126.904 > 105 106 I 0.56663644894468 0.13880472796190 0.25084055211778 126.904 > 105 107 I 0.06663644894468 0.63880472796190 0.25084055211778 126.904 > 105 108 I 0.56663644894468 0.63880472796190 0.25084055211778 126.904 > 105 109 I 0.06663644894468 0.13880472796190 0.75084055211778 126.904 > 105 110 I 0.56663644894468 0.13880472796190 0.75084055211778 126.904 > 105 111 I 0.06663644894468 0.63880472796190 0.75084055211778 126.904 > 105 112 I 0.56663644894468 0.63880472796190 0.75084055211778 126.904 > 105 113 I 0.23201312167888 0.28024604741735 0.40609602292759 126.904 > 113 114 I 0.73201312167888 0.28024604741735 0.40609602292759 126.904 > 113 115 I 0.23201312167888 0.78024604741735 0.40609602292759 126.904 > 113 116 I 0.73201312167888 0.78024604741735 0.40609602292759 126.904 > 113 117 I 0.23201312167888 0.28024604741735 0.90609602292759 126.904 > 113 118 I 0.73201312167888 0.28024604741735 0.90609602292759 126.904 > 113 119 I 0.23201312167888 0.78024604741735 0.90609602292759 126.904 > 113 120 I 0.73201312167888 0.78024604741735 0.90609602292759 126.904 > 113 121 I 0.17669821258400 0.40043679743744 0.25084420592605 126.904 > 121 122 I 0.67669821258400 0.40043679743744 0.25084420592605 126.904 > 121 123 I 0.17669821258400 0.90043679743744 0.25084420592605 126.904 > 121 124 I 0.67669821258400 0.90043679743744 0.25084420592605 126.904 > 121 125 I 0.17669821258400 0.40043679743744 0.75084420592605 126.904 > 121 126 I 0.67669821258400 0.40043679743744 0.75084420592605 126.904 > 121 127 I 0.17669821258400 0.90043679743744 0.75084420592605 126.904 > 121 128 I 0.67669821258400 0.90043679743744 0.75084420592605 126.904 > 121 129 I 0.31788951811757 0.03778835631695 0.40823983945549 126.904 > 129 130 I 0.81788951811757 0.03778835631695 0.40823983945549 126.904 > 129 131 I 0.31788951811757 0.53778835631695 0.40823983945549 126.904 > 129 132 I 0.81788951811757 0.53778835631695 0.40823983945549 126.904 > 129 133 I 0.31788951811757 0.03778835631695 0.90823983945549 126.904 > 129 134 I 0.81788951811757 0.03778835631695 0.90823983945549 126.904 > 129 135 I 0.31788951811757 0.53778835631695 0.90823983945549 126.904 > 129 136 I 0.81788951811757 0.53778835631695 0.90823983945549 126.904 > 129 137 I 0.00309390311130 0.03778741726066 0.09344294179617 126.904 > 137 138 I 0.50309390311130 0.03778741726066 0.09344294179617 126.904 > 137 139 I 0.00309390311130 0.53778741726066 0.09344294179617 126.904 > 137 140 I 0.50309390311130 0.53778741726066 0.09344294179617 126.904 > 137 141 I 0.00309390311130 0.03778741726066 0.59344294179617 126.904 > 137 142 I 0.50309390311130 0.03778741726066 0.59344294179617 126.904 > 137 143 I 0.00309390311130 0.53778741726066 0.59344294179617 126.904 > 137 144 I 0.50309390311130 0.53778741726066 0.59344294179617 126.904 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9463402 0.0000000 0.0000187 0.0000000 4.0415299 0.0000000 0.0000176 0.0000000 3.9933271 -------------------------- Born effective charges -------------------------- 1 Ba 2.5077790 -0.0095788 -0.0001959 -0.1669109 2.6487097 0.0001397 -0.0003764 0.0000739 2.6459419 2 Ba 2.5077790 0.0095788 -0.0001959 0.1669109 2.6487097 -0.0001397 -0.0003764 -0.0000739 2.6459419 3 Ca 2.3329514 0.1494149 -0.1003338 -0.0913373 2.5845791 0.0302492 0.1870648 0.0508033 2.3933325 4 Ca 2.3323876 0.1492717 0.1009690 -0.0910718 2.5845603 -0.0306706 -0.1868994 -0.0499777 2.3925943 5 Ca 2.3329514 -0.1494149 -0.1003338 0.0913373 2.5845791 -0.0302492 0.1870648 -0.0508033 2.3933325 6 Ca 2.3323876 -0.1492717 0.1009690 0.0910718 2.5845603 0.0306706 -0.1868994 0.0499777 2.3925943 7 I -1.3436918 0.4308980 0.3458350 0.4034717 -1.3520060 0.2201332 0.3115108 0.2061489 -1.0729092 8 I -0.6778354 -0.0933026 -0.0000981 -0.1352697 -1.0332513 0.0000312 0.0002487 -0.0001404 -1.7765243 9 I -1.3443626 0.4305802 -0.3459007 0.4025268 -1.3526102 -0.2207557 -0.3116672 -0.2064067 -1.0736198 10 I -1.3159146 0.1099497 0.0003031 0.1597234 -0.5624748 0.0003374 0.0005825 -0.0004858 -1.8499838 11 I -1.2457908 -0.4292860 -0.2023370 -0.4468791 -1.7587087 0.3939164 -0.2236322 0.3806963 -0.8298635 12 I -1.2455228 -0.4290902 0.2017584 -0.4467819 -1.7587980 -0.3939519 0.2231683 -0.3813771 -0.8289682 13 I -1.3436918 -0.4308980 0.3458350 -0.4034717 -1.3520060 -0.2201332 0.3115108 -0.2061489 -1.0729092 14 I -0.6778354 0.0933026 -0.0000981 0.1352697 -1.0332513 -0.0000312 0.0002487 0.0001404 -1.7765243 15 I -1.3443626 -0.4305802 -0.3459007 -0.4025268 -1.3526102 0.2207557 -0.3116672 0.2064067 -1.0736198 16 I -1.3159146 -0.1099497 0.0003031 -0.1597234 -0.5624748 -0.0003374 0.0005825 0.0004858 -1.8499838 17 I -1.2457908 0.4292860 -0.2023370 0.4468791 -1.7587087 -0.3939164 -0.2236322 -0.3806963 -0.8298635 18 I -1.2455228 0.4290902 0.2017584 0.4467819 -1.7587980 0.3939519 0.2231683 0.3813771 -0.8289682 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (xxx) -0.00000003 (xxx) -0.00000003 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 6 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.46, Number of G-points: 315, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 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 0.572 ( 0.000 0.000 0.000) 0.000 0.754 ( 0.000 0.000 0.000) 0.000 0.832 ( 0.000 0.000 0.000) 0.000 0.834 ( 0.000 0.000 0.000) 0.000 0.895 ( 0.000 0.000 0.000) 0.000 0.982 ( 0.000 0.000 0.000) 0.000 1.033 ( 0.000 0.000 0.000) 0.000 1.050 ( 0.000 0.000 0.000) 0.000 1.191 ( 0.000 0.000 0.000) 0.000 1.233 ( 0.000 0.000 0.000) 0.000 1.301 ( 0.000 0.000 0.000) 0.000 1.363 ( 0.000 0.000 0.000) 0.000 1.375 ( 0.000 0.000 0.000) 0.000 1.392 ( 0.000 0.000 0.000) 0.000 1.464 ( 0.000 0.000 0.000) 0.000 1.532 ( 0.000 0.000 0.000) 0.000 1.546 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.627 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.707 ( 0.000 0.000 0.000) 0.000 1.731 ( 0.000 0.000 0.000) 0.000 1.896 ( 0.000 0.000 0.000) 0.000 1.939 ( 0.000 0.000 0.000) 0.000 1.944 ( 0.000 0.000 0.000) 0.000 2.292 ( 0.000 0.000 0.000) 0.000 2.377 ( 0.000 0.000 0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 2.556 ( 0.000 0.000 0.000) 0.000 2.557 ( 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 2.718 ( 0.000 0.000 0.000) 0.000 2.785 ( 0.000 0.000 0.000) 0.000 3.097 ( 0.000 0.000 0.000) 0.000 3.221 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.239 ( 0.000 0.000 0.000) 0.000 3.244 ( 0.000 0.000 0.000) 0.000 4.719 ( 0.000 0.000 0.000) 0.000 4.722 ( 0.000 0.000 0.000) 0.000 4.864 ( 0.000 0.000 0.000) 0.000 4.880 ( 0.000 0.000 0.000) 0.000 5.043 ( 0.000 0.000 0.000) 0.000 5.047 ( 0.000 0.000 0.000) 0.000 5.233 ( 0.000 0.000 0.000) 0.000 5.386 ( 0.000 0.000 0.000) 0.000 5.399 ( 0.000 0.000 0.000) 0.000 5.485 ( 0.000 0.000 0.000) 0.000 5.740 ( 0.000 0.000 0.000) 0.000 5.753 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.273 ( 10.471 0.000 7.385) 12.813 0.287 ( 12.166 0.000 6.250) 13.678 0.415 ( 13.729 0.000 14.973) 20.314 0.602 ( 2.791 0.000 0.374) 2.816 0.723 ( -1.952 0.000 -1.880) 2.710 0.796 ( 0.040 0.000 -5.010) 5.010 0.860 ( -0.272 0.000 0.994) 1.030 0.878 ( -1.266 0.000 -1.547) 1.999 0.956 ( -0.470 0.000 -4.770) 4.793 1.010 ( -1.337 0.000 -0.520) 1.435 1.085 ( 0.812 0.000 1.608) 1.802 1.176 ( -2.220 0.000 -1.566) 2.717 1.191 ( -1.377 0.000 -0.938) 1.666 1.272 ( -3.110 0.000 -5.353) 6.191 1.318 ( 0.386 0.000 -2.662) 2.690 1.352 ( -2.665 0.000 2.844) 3.898 1.469 ( -4.516 0.000 -2.006) 4.942 1.490 ( 4.931 0.000 2.321) 5.450 1.544 ( 1.562 0.000 4.607) 4.865 1.562 ( -2.964 0.000 4.519) 5.404 1.632 ( -0.390 0.000 11.053) 11.060 1.665 ( 2.997 0.000 3.930) 4.943 1.746 ( 4.591 0.000 -0.669) 4.640 1.749 ( 4.771 0.000 3.981) 6.214 1.820 ( 4.500 0.000 1.367) 4.703 1.914 ( 3.416 0.000 -2.890) 4.475 1.955 ( -0.228 0.000 4.087) 4.093 1.964 ( 2.159 0.000 1.338) 2.540 2.297 ( 0.593 0.000 -0.513) 0.784 2.337 ( 0.001 0.000 -3.347) 3.347 2.418 ( -0.540 0.000 3.603) 3.643 2.518 ( -2.059 0.000 -1.950) 2.836 2.573 ( -1.935 0.000 0.936) 2.150 2.654 ( -1.569 0.000 2.857) 3.260 2.656 ( -0.413 0.000 -0.738) 0.846 2.789 ( 0.634 0.000 -0.232) 0.675 2.907 ( 2.831 0.000 -3.160) 4.243 3.053 ( -4.223 0.000 -1.857) 4.613 3.130 ( -2.993 0.000 -8.163) 8.694 3.169 ( -3.303 0.000 -4.932) 5.936 3.262 ( -0.593 0.000 2.210) 2.289 3.276 ( 0.502 0.000 0.520) 0.723 4.761 ( 4.931 0.000 -0.520) 4.958 4.847 ( 3.951 0.000 -4.763) 6.189 4.888 ( 1.344 0.000 -0.582) 1.465 4.920 ( 5.273 0.000 -6.554) 8.411 5.068 ( 0.141 0.000 4.124) 4.127 5.186 ( -2.063 0.000 3.625) 4.171 5.299 ( -2.525 0.000 6.367) 6.849 5.411 ( 2.067 0.000 -0.821) 2.224 5.468 ( -2.531 0.000 0.669) 2.618 5.713 ( -2.807 0.000 -2.646) 3.857 5.735 ( -1.541 0.000 1.684) 2.283 5.946 ( -4.522 0.000 0.330) 4.534 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 6.329 0.000 4.527) 7.781 0.514 ( 7.900 0.000 4.521) 9.102 0.623 ( -0.282 0.000 -2.577) 2.592 0.694 ( 1.355 0.000 0.098) 1.359 0.733 ( 1.100 0.000 -1.609) 1.949 0.751 ( 7.617 0.000 6.044) 9.724 0.842 ( -1.002 0.000 -0.426) 1.089 0.852 ( 0.310 0.000 -1.763) 1.790 0.909 ( 0.049 0.000 -2.334) 2.334 0.971 ( -2.239 0.000 -1.462) 2.674 1.057 ( -4.533 0.000 -3.216) 5.558 1.125 ( -1.556 0.000 0.025) 1.556 1.179 ( -0.125 0.000 -0.762) 0.772 1.194 ( 2.712 0.000 -1.582) 3.140 1.292 ( -1.594 0.000 -0.844) 1.804 1.347 ( -3.139 0.000 1.536) 3.495 1.392 ( -2.318 0.000 0.241) 2.330 1.488 ( -3.311 0.000 -0.883) 3.426 1.604 ( 2.501 0.000 2.005) 3.206 1.633 ( 5.090 0.000 0.463) 5.111 1.779 ( 2.468 0.000 4.745) 5.349 1.791 ( 2.903 0.000 4.769) 5.583 1.844 ( 4.043 0.000 10.201) 10.973 1.865 ( 5.661 0.000 -0.746) 5.710 1.903 ( 5.252 0.000 3.577) 6.354 1.941 ( 1.571 0.000 0.672) 1.709 2.036 ( -0.101 0.000 11.267) 11.267 2.046 ( 6.977 0.000 -0.205) 6.980 2.307 ( -0.310 0.000 -1.788) 1.815 2.310 ( 1.339 0.000 0.190) 1.352 2.427 ( -2.219 0.000 2.211) 3.132 2.459 ( -2.025 0.000 -2.579) 3.279 2.534 ( -2.302 0.000 -1.205) 2.598 2.633 ( -0.760 0.000 -2.097) 2.231 2.654 ( -1.448 0.000 1.673) 2.212 2.797 ( 0.016 0.000 -0.231) 0.232 2.914 ( -5.275 0.000 -8.827) 10.283 2.916 ( 1.603 0.000 -2.465) 2.940 2.988 ( -4.421 0.000 -4.574) 6.361 3.026 ( -5.822 0.000 -6.650) 8.839 3.272 ( -0.233 0.000 1.202) 1.224 3.286 ( -0.004 0.000 0.419) 0.419 4.844 ( 5.584 0.000 -1.204) 5.712 4.868 ( 2.785 0.000 -1.416) 3.124 4.915 ( 2.905 0.000 -0.486) 2.945 4.944 ( 3.980 0.000 -2.953) 4.956 5.126 ( -0.186 0.000 5.960) 5.962 5.188 ( -1.716 0.000 2.395) 2.947 5.336 ( 0.301 0.000 2.955) 2.970 5.411 ( -4.053 0.000 0.250) 4.061 5.456 ( 3.389 0.000 -0.228) 3.397 5.621 ( -2.873 0.000 -4.457) 5.303 5.728 ( -2.163 0.000 2.278) 3.141 5.852 ( -5.436 0.000 -1.979) 5.785 ======================= Grid point 3 (4/72) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( -0.684 0.000 0.172) 0.705 0.561 ( -2.918 0.000 -0.694) 3.000 0.645 ( 3.255 0.000 1.247) 3.486 0.686 ( -0.247 0.000 -2.232) 2.246 0.739 ( 2.931 0.000 -0.290) 2.946 0.787 ( -0.358 0.000 -4.333) 4.348 0.835 ( 0.060 0.000 0.309) 0.315 0.859 ( -0.896 0.000 -1.173) 1.476 0.946 ( 0.375 0.000 0.699) 0.793 0.952 ( 1.358 0.000 1.239) 1.838 1.035 ( 3.594 0.000 4.435) 5.708 1.110 ( -0.583 0.000 -0.049) 0.585 1.192 ( 0.258 0.000 0.977) 1.010 1.226 ( 1.330 0.000 -2.619) 2.937 1.258 ( -0.041 0.000 0.788) 0.789 1.300 ( -0.228 0.000 -2.776) 2.786 1.377 ( -2.587 0.000 2.401) 3.529 1.414 ( -3.899 0.000 -1.112) 4.054 1.661 ( 2.015 0.000 1.407) 2.457 1.689 ( 1.584 0.000 -0.999) 1.872 1.832 ( 2.362 0.000 0.273) 2.378 1.840 ( 2.108 0.000 -0.383) 2.143 1.921 ( 1.991 0.000 -0.353) 2.022 1.938 ( 1.516 0.000 -2.149) 2.630 2.065 ( 6.802 0.000 5.423) 8.699 2.074 ( 3.953 0.000 12.189) 12.814 2.177 ( 5.490 0.000 4.795) 7.289 2.185 ( 1.375 0.000 12.267) 12.344 2.286 ( -0.504 0.000 -0.578) 0.767 2.335 ( -0.535 0.000 1.544) 1.634 2.400 ( -0.146 0.000 -3.861) 3.864 2.408 ( -1.948 0.000 1.348) 2.369 2.484 ( -0.786 0.000 -2.179) 2.316 2.575 ( -1.038 0.000 -6.328) 6.412 2.638 ( -1.893 0.000 -0.758) 2.039 2.692 ( -6.389 0.000 -7.866) 10.134 2.785 ( -2.288 0.000 -2.862) 3.664 2.830 ( -5.085 0.000 -6.740) 8.443 2.923 ( -0.417 0.000 -0.138) 0.439 2.931 ( -0.260 0.000 -0.802) 0.843 3.281 ( -0.005 0.000 0.595) 0.595 3.286 ( -0.247 0.000 0.119) 0.274 4.904 ( 3.314 0.000 -1.067) 3.482 4.904 ( 2.301 0.000 -0.073) 2.302 4.967 ( 3.116 0.000 0.049) 3.117 4.979 ( 2.796 0.000 -1.231) 3.055 5.178 ( -0.500 0.000 4.063) 4.094 5.187 ( -1.051 0.000 1.999) 2.258 5.344 ( -3.179 0.000 0.252) 3.189 5.344 ( -2.830 0.000 0.327) 2.849 5.526 ( 4.135 0.000 1.180) 4.300 5.563 ( 1.853 0.000 -3.065) 3.582 5.705 ( -2.719 0.000 0.490) 2.763 5.740 ( -5.452 0.000 -1.656) 5.698 ======================= Grid point 4 (5/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 0.000 0.000 0.000) 0.000 0.528 ( 0.000 0.000 0.000) 0.000 0.676 ( 0.000 0.000 0.000) 0.000 0.676 ( 0.000 0.000 0.000) 0.000 0.757 ( 0.000 0.000 0.000) 0.000 0.757 ( 0.000 0.000 0.000) 0.000 0.847 ( 0.000 0.000 0.000) 0.000 0.847 ( 0.000 0.000 0.000) 0.000 0.966 ( 0.000 0.000 0.000) 0.000 0.966 ( 0.000 0.000 0.000) 0.000 1.104 ( 0.000 0.000 0.000) 0.000 1.104 ( 0.000 0.000 0.000) 0.000 1.198 ( 0.000 0.000 0.000) 0.000 1.198 ( 0.000 0.000 0.000) 0.000 1.290 ( 0.000 0.000 0.000) 0.000 1.291 ( 0.000 0.000 -0.000) 0.000 1.362 ( 0.000 0.000 0.000) 0.000 1.362 ( 0.000 0.000 0.000) 0.000 1.688 ( 0.000 0.000 0.000) 0.000 1.688 ( 0.000 0.000 0.000) 0.000 1.858 ( 0.000 0.000 0.000) 0.000 1.858 ( 0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 2.181 ( 0.000 0.000 0.000) 0.000 2.181 ( 0.000 0.000 0.000) 0.000 2.275 ( 0.000 0.000 0.000) 0.000 2.275 ( 0.000 0.000 0.000) 0.000 2.307 ( 0.000 0.000 -0.000) 0.000 2.307 ( 0.000 0.000 -0.000) 0.000 2.391 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.566 ( 0.000 0.000 0.000) 0.000 2.567 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 2.926 ( 0.000 0.000 0.000) 0.000 2.926 ( 0.000 0.000 0.000) 0.000 3.284 ( 0.000 0.000 0.000) 0.000 3.284 ( 0.000 0.000 0.000) 0.000 4.926 ( 0.000 0.000 0.000) 0.000 4.926 ( 0.000 0.000 0.000) 0.000 4.996 ( 0.000 0.000 0.000) 0.000 4.996 ( 0.000 0.000 0.000) 0.000 5.196 ( 0.000 0.000 0.000) 0.000 5.196 ( 0.000 0.000 0.000) 0.000 5.310 ( 0.000 0.000 0.000) 0.000 5.310 ( 0.000 0.000 0.000) 0.000 5.585 ( 0.000 0.000 0.000) 0.000 5.585 ( -0.000 0.000 0.000) 0.000 5.668 ( 0.000 0.000 0.000) 0.000 5.668 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 11 (6/72) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.228 ( 0.000 11.747 0.000) 11.747 0.282 ( 0.000 13.362 0.000) 13.362 0.481 ( 0.000 21.976 0.000) 21.976 0.603 ( 0.000 2.979 0.000) 2.979 0.761 ( 0.000 -0.451 0.000) 0.451 0.821 ( 0.000 -1.115 0.000) 1.115 0.842 ( 0.000 1.167 0.000) 1.167 0.931 ( 0.000 2.283 0.000) 2.283 0.971 ( 0.000 -0.948 0.000) 0.948 1.008 ( 0.000 -2.512 0.000) 2.512 1.035 ( 0.000 -1.620 0.000) 1.620 1.131 ( 0.000 -5.428 0.000) 5.428 1.228 ( 0.000 0.704 0.000) 0.704 1.303 ( 0.000 -5.924 0.000) 5.924 1.366 ( 0.000 -1.602 0.000) 1.602 1.376 ( 0.000 0.208 0.000) 0.208 1.399 ( 0.000 3.120 0.000) 3.120 1.479 ( 0.000 3.204 0.000) 3.204 1.539 ( 0.000 -0.589 0.000) 0.589 1.547 ( 0.000 0.627 0.000) 0.627 1.574 ( 0.000 -2.950 0.000) 2.950 1.660 ( 0.000 4.308 0.000) 4.308 1.699 ( 0.000 3.212 0.000) 3.212 1.722 ( 0.000 -0.084 0.000) 0.084 1.772 ( 0.000 5.755 0.000) 5.755 1.938 ( 0.000 2.291 0.000) 2.291 1.963 ( 0.000 3.448 0.000) 3.448 1.966 ( 0.000 2.148 0.000) 2.148 2.309 ( 0.000 1.039 0.000) 1.039 2.340 ( 0.000 -3.276 0.000) 3.276 2.376 ( 0.000 -0.226 0.000) 0.226 2.532 ( 0.000 -2.499 0.000) 2.499 2.553 ( 0.000 -0.512 0.000) 0.512 2.665 ( 0.000 0.879 0.000) 0.879 2.672 ( 0.000 2.631 0.000) 2.631 2.712 ( 0.000 -0.752 0.000) 0.752 2.787 ( 0.000 -0.565 0.000) 0.565 3.008 ( 0.000 -8.470 0.000) 8.470 3.106 ( 0.000 -7.341 0.000) 7.341 3.240 ( 0.000 -2.542 0.000) 2.542 3.245 ( 0.000 -0.501 0.000) 0.501 3.439 ( 0.000 1.793 0.000) 1.793 4.735 ( 0.000 1.728 0.000) 1.728 4.750 ( 0.000 2.951 0.000) 2.951 4.921 ( 0.000 4.353 0.000) 4.353 5.033 ( 0.000 -0.921 0.000) 0.921 5.044 ( 0.000 -0.209 0.000) 0.209 5.209 ( 0.000 -1.610 0.000) 1.610 5.337 ( 0.000 -5.057 0.000) 5.057 5.412 ( 0.000 1.493 0.000) 1.493 5.489 ( 0.000 0.276 0.000) 0.276 5.679 ( 0.000 -3.600 0.000) 3.600 5.756 ( 0.000 0.303 0.000) 0.303 6.028 ( 0.000 -1.705 0.000) 1.705 ======================= Grid point 12 (7/72) ======================= q-point: ( 0.12 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( 3.623 8.981 4.961) 10.881 0.366 ( 5.483 5.665 9.975) 12.714 0.604 ( 6.711 8.778 2.486) 11.325 0.643 ( 4.113 6.663 3.567) 8.604 0.723 ( -2.002 0.779 -2.038) 2.961 0.802 ( 0.291 -0.144 -3.688) 3.703 0.839 ( 0.083 -0.415 -1.217) 1.288 0.901 ( -1.325 0.881 -2.277) 2.778 0.959 ( -0.139 0.756 -1.082) 1.328 1.004 ( -0.241 -0.703 -0.533) 0.915 1.050 ( 0.374 -2.456 0.116) 2.488 1.133 ( -1.649 -3.512 0.564) 3.920 1.192 ( -0.815 -0.328 -1.991) 2.176 1.275 ( -2.200 -0.412 -5.927) 6.335 1.305 ( 0.029 -0.970 -2.881) 3.040 1.376 ( 1.155 -4.493 3.177) 5.623 1.408 ( -4.182 2.467 3.783) 6.155 1.455 ( -4.184 -1.512 -1.609) 4.731 1.563 ( -1.447 -0.708 3.091) 3.486 1.584 ( 1.361 0.373 3.380) 3.663 1.637 ( 1.483 1.079 10.721) 10.877 1.663 ( 0.610 -0.409 1.691) 1.844 1.696 ( 0.220 1.294 5.974) 6.116 1.805 ( 3.788 -0.398 1.625) 4.141 1.845 ( 5.735 4.882 -0.416) 7.543 1.927 ( -0.037 0.671 2.250) 2.348 1.971 ( 1.099 2.504 0.206) 2.742 2.041 ( 6.160 5.533 0.384) 8.289 2.293 ( -1.106 -0.902 -1.256) 1.901 2.324 ( -0.416 -0.967 0.123) 1.060 2.388 ( -1.018 -2.019 1.316) 2.616 2.515 ( -0.733 -0.695 -1.126) 1.513 2.546 ( -1.953 -2.567 0.781) 3.318 2.659 ( -0.228 0.849 -0.955) 1.298 2.677 ( -0.305 2.184 0.966) 2.407 2.775 ( 1.349 -2.396 0.394) 2.777 2.811 ( 5.644 -2.581 -0.413) 6.220 2.982 ( -2.458 -6.545 -0.971) 7.059 3.054 ( -1.432 -5.764 -6.559) 8.849 3.182 ( -3.258 -1.412 -5.068) 6.188 3.258 ( 0.659 -0.542 0.891) 1.234 3.370 ( -3.243 5.278 -2.409) 6.646 4.753 ( 2.152 0.161 -0.385) 2.193 4.773 ( 2.461 -0.601 -0.392) 2.563 4.930 ( 1.074 3.844 -0.104) 3.992 5.024 ( 0.813 1.810 -3.165) 3.735 5.061 ( 0.370 -0.499 3.919) 3.968 5.198 ( 0.032 -0.540 -2.071) 2.141 5.299 ( -3.773 -3.019 2.493) 5.437 5.398 ( 1.762 1.155 -0.211) 2.117 5.481 ( -1.994 1.363 1.080) 2.646 5.700 ( -0.644 -2.568 1.385) 2.988 5.726 ( -2.474 0.578 -0.883) 2.690 5.964 ( -4.702 0.132 -1.635) 4.980 ======================= Grid point 13 (8/72) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 6.478 1.658 4.901) 8.291 0.538 ( 4.117 1.417 5.443) 6.971 0.628 ( -0.196 0.576 -2.571) 2.642 0.702 ( 1.658 1.268 -0.208) 2.097 0.757 ( 0.334 1.908 -2.966) 3.542 0.806 ( 1.214 1.389 4.107) 4.502 0.828 ( 2.260 0.815 -2.782) 3.676 0.866 ( 0.371 1.275 0.261) 1.353 0.945 ( -0.817 3.407 -2.643) 4.389 0.971 ( -0.930 0.211 0.064) 0.956 1.038 ( -2.822 -1.522 -1.741) 3.649 1.080 ( -1.761 -3.082 -0.456) 3.578 1.172 ( 1.016 -0.937 -0.729) 1.563 1.221 ( 1.120 1.680 -2.162) 2.958 1.281 ( -1.542 -0.930 0.073) 1.802 1.343 ( -3.475 -0.506 -0.288) 3.523 1.394 ( -2.303 0.439 0.587) 2.417 1.474 ( 1.823 -4.887 2.781) 5.911 1.539 ( -1.790 -0.955 1.514) 2.532 1.612 ( 3.278 -3.273 -0.962) 4.731 1.716 ( 1.582 -3.208 3.086) 4.725 1.783 ( 0.454 -1.334 5.919) 6.085 1.833 ( 2.227 -0.852 2.781) 3.663 1.854 ( 2.636 -1.124 11.004) 11.372 1.916 ( 2.584 1.832 1.701) 3.595 1.976 ( 2.323 3.036 1.207) 4.009 2.031 ( 0.386 0.653 8.812) 8.844 2.136 ( 3.552 0.928 0.437) 3.697 2.272 ( 1.146 0.885 -0.509) 1.534 2.320 ( -1.859 -2.618 1.351) 3.483 2.358 ( -2.433 -2.576 -0.553) 3.586 2.499 ( 0.650 1.196 -1.779) 2.240 2.516 ( -1.237 -0.718 -0.677) 1.582 2.638 ( -0.209 0.857 -2.262) 2.428 2.676 ( -0.667 1.961 -0.056) 2.073 2.786 ( 0.257 -1.218 0.104) 1.250 2.883 ( 2.504 -2.402 -2.174) 4.095 2.899 ( -1.584 -0.992 -7.333) 7.568 2.955 ( -2.153 -2.856 -3.289) 4.859 3.049 ( -4.335 1.171 -6.795) 8.145 3.275 ( 0.429 -0.068 0.255) 0.504 3.319 ( -1.118 3.283 -1.070) 3.629 4.789 ( 2.804 -2.371 -0.504) 3.706 4.813 ( 3.108 -3.195 -0.723) 4.516 4.947 ( 0.616 1.660 0.121) 1.775 5.015 ( 1.068 2.008 -1.676) 2.825 5.117 ( -0.162 -1.069 5.110) 5.223 5.183 ( -0.331 0.165 1.360) 1.410 5.305 ( -0.210 -2.678 2.981) 4.013 5.439 ( 1.990 0.454 -0.245) 2.056 5.456 ( -0.371 2.569 0.357) 2.620 5.633 ( -3.030 1.200 -4.347) 5.433 5.716 ( -2.200 -1.166 2.914) 3.833 5.857 ( -5.739 -0.030 -2.261) 6.169 ======================= Grid point 14 (9/72) ======================= q-point: ( 0.38 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( -0.107 0.735 0.213) 0.773 0.577 ( -1.309 0.863 -0.569) 1.668 0.651 ( 3.031 1.728 1.530) 3.810 0.709 ( 0.325 1.912 -1.755) 2.615 0.755 ( 1.777 1.500 0.129) 2.329 0.796 ( -0.363 0.701 -3.341) 3.433 0.834 ( -0.435 0.095 0.514) 0.680 0.868 ( -0.543 0.546 0.698) 1.040 0.924 ( 1.123 -0.716 -1.355) 1.900 0.947 ( 0.303 -1.090 -1.165) 1.624 1.042 ( 0.435 -0.311 3.883) 3.920 1.077 ( -0.787 -1.913 0.829) 2.229 1.195 ( 0.986 -0.315 0.547) 1.171 1.219 ( 1.102 -0.606 -1.549) 1.995 1.274 ( 0.419 1.282 0.017) 1.349 1.292 ( -0.719 -0.774 -1.880) 2.157 1.365 ( -1.706 -0.508 0.406) 1.826 1.445 ( -4.563 2.511 1.183) 5.341 1.604 ( 4.641 -6.559 0.575) 8.056 1.668 ( 2.700 -2.622 -0.274) 3.774 1.763 ( 2.616 -6.691 1.397) 7.319 1.813 ( 1.616 -2.345 -0.091) 2.850 1.874 ( 0.570 -2.969 0.921) 3.160 1.913 ( -0.193 -1.649 -1.750) 2.412 2.011 ( 1.227 -1.253 1.660) 2.415 2.060 ( -1.463 -6.007 7.659) 9.843 2.145 ( -0.697 -2.154 12.651) 12.852 2.179 ( -0.930 -1.986 10.923) 11.141 2.285 ( -1.432 -3.491 1.137) 3.940 2.309 ( -2.219 -2.007 -0.384) 3.016 2.353 ( 5.335 4.265 -0.192) 6.833 2.460 ( -1.541 -0.024 -4.907) 5.144 2.524 ( 3.677 4.469 -2.659) 6.369 2.603 ( -0.315 2.161 -2.763) 3.522 2.653 ( 0.418 2.236 -4.003) 4.604 2.737 ( -1.299 3.064 -6.252) 7.083 2.797 ( -2.636 1.062 -0.822) 2.959 2.867 ( -2.494 1.959 -5.072) 5.982 2.919 ( -0.361 0.653 -0.521) 0.910 2.946 ( -0.226 1.625 -1.502) 2.225 3.280 ( 0.341 0.214 -0.142) 0.427 3.298 ( -0.651 1.113 -0.514) 1.388 4.835 ( 3.263 -3.755 -0.204) 4.979 4.861 ( 3.709 -4.384 -0.673) 5.781 4.940 ( -1.613 -2.096 0.072) 2.646 4.998 ( -2.296 -2.220 -0.557) 3.242 5.174 ( 1.533 0.699 4.592) 4.891 5.219 ( 1.313 3.037 2.101) 3.919 5.330 ( -0.754 0.817 2.267) 2.525 5.416 ( -3.359 4.289 0.243) 5.453 5.517 ( 5.045 -0.735 -0.130) 5.100 5.560 ( 1.328 -0.188 -3.839) 4.066 5.691 ( -3.311 -1.263 0.671) 3.606 5.736 ( -6.124 -0.532 -1.701) 6.378 ======================= Grid point 15 (10/72) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( -0.000 1.808 0.000) 1.808 0.549 ( 0.000 1.810 -0.000) 1.810 0.692 ( 0.000 2.198 0.000) 2.198 0.694 ( -0.000 2.174 -0.000) 2.174 0.769 ( -0.000 1.152 0.000) 1.152 0.771 ( 0.000 1.154 -0.000) 1.154 0.852 ( -0.000 0.537 -0.000) 0.537 0.853 ( 0.000 0.566 -0.000) 0.566 0.951 ( 0.000 -1.479 0.000) 1.479 0.951 ( -0.000 -1.450 -0.000) 1.450 1.061 ( -0.000 -3.252 -0.000) 3.252 1.062 ( 0.000 -3.220 0.000) 3.220 1.214 ( -0.000 0.618 0.000) 0.618 1.216 ( 0.000 0.657 0.000) 0.657 1.277 ( 0.000 -1.079 -0.000) 1.079 1.278 ( -0.000 -1.056 -0.000) 1.056 1.382 ( -0.000 1.972 -0.000) 1.972 1.383 ( 0.000 2.014 0.000) 2.014 1.664 ( -0.000 -3.323 -0.000) 3.323 1.666 ( 0.000 -3.181 0.000) 3.181 1.833 ( -0.000 -4.160 -0.000) 4.160 1.836 ( 0.000 -4.015 0.000) 4.015 1.873 ( 0.000 -4.700 0.000) 4.700 1.874 ( -0.000 -4.779 0.000) 4.779 2.034 ( 0.000 -9.105 0.000) 9.105 2.037 ( -0.000 -9.085 -0.000) 9.085 2.252 ( -0.000 -1.843 0.000) 1.843 2.252 ( 0.000 -1.762 0.000) 1.762 2.323 ( -0.000 0.961 0.000) 0.961 2.323 ( 0.000 1.035 -0.000) 1.035 2.366 ( 0.000 -1.065 0.000) 1.065 2.366 ( 0.000 -1.034 -0.000) 1.034 2.555 ( -0.000 3.351 0.000) 3.351 2.557 ( 0.000 3.447 -0.000) 3.447 2.669 ( -0.000 6.530 0.000) 6.530 2.670 ( 0.000 6.553 -0.000) 6.553 2.777 ( -0.000 3.321 0.000) 3.321 2.779 ( 0.000 3.391 0.000) 3.391 2.933 ( -0.000 0.936 0.000) 0.936 2.933 ( 0.000 0.975 0.000) 0.975 3.286 ( -0.482 0.267 0.022) 0.552 3.286 ( 0.482 0.267 -0.022) 0.552 4.884 ( 0.000 -3.786 -0.000) 3.786 4.884 ( -0.000 -3.776 0.000) 3.776 4.939 ( 0.001 -4.841 0.000) 4.841 4.939 ( -0.001 -4.834 0.000) 4.834 5.241 ( -0.000 3.739 0.000) 3.739 5.241 ( 0.000 3.745 -0.000) 3.745 5.347 ( -0.000 3.220 0.000) 3.220 5.347 ( 0.000 3.231 0.000) 3.231 5.583 ( -0.000 -0.316 0.000) 0.316 5.583 ( -0.000 -0.316 0.000) 0.316 5.647 ( -1.010 -1.967 0.004) 2.211 5.647 ( 1.010 -1.967 -0.004) 2.211 ======================= Grid point 22 (11/72) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 0.000 10.437 0.000) 10.437 0.504 ( 0.000 9.433 0.000) 9.433 0.680 ( 0.000 4.944 0.000) 4.944 0.690 ( 0.000 -0.171 0.000) 0.171 0.787 ( 0.000 -2.645 0.000) 2.645 0.822 ( 0.000 4.536 0.000) 4.536 0.864 ( 0.000 -0.886 0.000) 0.886 0.906 ( 0.000 -5.198 0.000) 5.198 0.954 ( 0.000 -0.974 0.000) 0.974 0.971 ( 0.000 -1.260 0.000) 1.260 1.056 ( 0.000 7.534 0.000) 7.534 1.089 ( 0.000 0.927 0.000) 0.927 1.184 ( 0.000 -5.522 0.000) 5.522 1.234 ( 0.000 -0.100 0.000) 0.100 1.302 ( 0.000 -3.852 0.000) 3.852 1.395 ( 0.000 -1.217 0.000) 1.217 1.403 ( 0.000 1.505 0.000) 1.505 1.514 ( 0.000 -1.930 0.000) 1.930 1.517 ( 0.000 -0.393 0.000) 0.393 1.535 ( 0.000 -0.984 0.000) 0.984 1.628 ( 0.000 6.570 0.000) 6.570 1.718 ( 0.000 -0.180 0.000) 0.180 1.761 ( 0.000 4.400 0.000) 4.400 1.765 ( 0.000 3.384 0.000) 3.384 1.915 ( 0.000 7.656 0.000) 7.656 1.983 ( 0.000 2.780 0.000) 2.780 2.033 ( 0.000 3.073 0.000) 3.073 2.035 ( 0.000 4.832 0.000) 4.832 2.282 ( 0.000 -1.739 0.000) 1.739 2.295 ( 0.000 -2.311 0.000) 2.311 2.392 ( 0.000 1.566 0.000) 1.566 2.462 ( 0.000 -4.453 0.000) 4.453 2.520 ( 0.000 -4.099 0.000) 4.099 2.672 ( 0.000 0.196 0.000) 0.196 2.678 ( 0.000 -2.798 0.000) 2.798 2.753 ( 0.000 4.917 0.000) 4.917 2.774 ( 0.000 -0.576 0.000) 0.576 2.842 ( 0.000 -6.414 0.000) 6.414 2.976 ( 0.000 -5.258 0.000) 5.258 3.146 ( 0.000 -6.259 0.000) 6.259 3.225 ( 0.000 -1.174 0.000) 1.174 3.477 ( 0.000 1.754 0.000) 1.754 4.787 ( 0.000 3.626 0.000) 3.626 4.841 ( 0.000 6.595 0.000) 6.595 4.953 ( 0.000 -1.672 0.000) 1.672 5.013 ( 0.000 -0.938 0.000) 0.938 5.028 ( 0.000 -1.800 0.000) 1.800 5.194 ( 0.000 -9.350 0.000) 9.350 5.233 ( 0.000 4.473 0.000) 4.473 5.450 ( 0.000 2.313 0.000) 2.313 5.485 ( 0.000 -0.815 0.000) 0.815 5.600 ( 0.000 -4.087 0.000) 4.087 5.764 ( 0.000 0.447 0.000) 0.447 5.993 ( 0.000 -1.646 0.000) 1.646 ======================= Grid point 23 (12/72) ======================= q-point: ( 0.12 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 0.947 6.995 2.878) 7.623 0.503 ( 0.559 8.104 2.918) 8.632 0.668 ( -0.437 0.231 -1.723) 1.792 0.706 ( 1.425 2.951 1.403) 3.565 0.777 ( -0.043 -1.641 -0.909) 1.876 0.816 ( -0.576 1.791 -0.664) 1.994 0.857 ( 0.979 0.127 -1.693) 1.960 0.902 ( -1.031 -2.086 0.788) 2.457 0.960 ( 0.215 -0.489 -0.259) 0.594 0.989 ( 1.295 -0.736 0.530) 1.581 1.061 ( 1.056 4.991 -1.541) 5.329 1.096 ( -0.041 0.840 -1.091) 1.378 1.154 ( 0.254 -3.281 -3.559) 4.847 1.229 ( -0.854 -2.578 1.317) 3.018 1.281 ( -0.091 -1.974 0.212) 1.988 1.327 ( -1.714 0.392 -3.362) 3.794 1.424 ( -4.448 -1.285 -3.221) 5.641 1.486 ( -3.619 1.373 8.276) 9.137 1.524 ( 0.191 -0.430 -1.093) 1.190 1.588 ( -2.332 0.016 10.260) 10.522 1.658 ( -0.791 2.388 6.630) 7.091 1.711 ( -2.265 4.193 1.835) 5.106 1.741 ( -0.353 1.879 0.432) 1.960 1.818 ( 0.819 1.995 4.507) 4.997 1.919 ( -0.255 2.492 0.260) 2.518 1.941 ( -1.470 1.215 3.022) 3.574 2.041 ( 1.147 2.223 -1.482) 2.908 2.080 ( -0.523 -2.486 1.066) 2.755 2.285 ( -0.319 -0.131 -0.072) 0.353 2.298 ( 1.129 0.883 0.420) 1.494 2.378 ( -2.218 -0.020 -0.293) 2.237 2.473 ( 0.419 -3.724 0.336) 3.762 2.493 ( 0.812 -2.552 -0.526) 2.729 2.669 ( 0.191 0.328 -0.863) 0.943 2.710 ( 1.914 -2.871 0.061) 3.451 2.746 ( 0.432 3.628 -1.073) 3.808 2.802 ( 3.578 0.612 -0.253) 3.639 2.868 ( 1.826 -4.055 0.817) 4.522 2.950 ( 1.072 -4.275 -6.273) 7.667 3.114 ( -0.237 -4.743 -4.862) 6.797 3.239 ( 1.011 -1.180 0.775) 1.736 3.450 ( -0.751 3.019 -3.261) 4.507 4.782 ( -0.515 2.811 -0.178) 2.864 4.819 ( -1.880 4.773 -0.311) 5.139 4.945 ( -1.532 -2.631 0.654) 3.114 5.022 ( -0.102 -1.013 0.376) 1.085 5.044 ( 0.236 -1.421 3.196) 3.506 5.153 ( -3.365 -7.374 0.853) 8.150 5.255 ( 3.036 3.627 -1.279) 4.900 5.422 ( 2.012 0.056 -4.512) 4.941 5.520 ( -0.621 2.540 3.592) 4.443 5.637 ( 0.772 -3.457 3.626) 5.069 5.745 ( -2.375 1.113 -0.006) 2.623 5.944 ( -4.427 -1.563 -1.349) 4.885 ======================= Grid point 24 (13/72) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 2.324 2.553 2.379) 4.193 0.570 ( 1.496 2.135 1.095) 2.828 0.655 ( 1.250 2.588 -0.098) 2.876 0.746 ( 0.978 2.834 0.566) 3.051 0.777 ( 0.606 -1.017 0.414) 1.254 0.805 ( 0.219 1.416 -0.233) 1.452 0.849 ( 0.189 0.099 -1.179) 1.199 0.882 ( -1.377 -0.284 -0.147) 1.414 0.960 ( -0.030 -0.718 -1.092) 1.307 0.988 ( -1.335 -0.951 -2.696) 3.155 1.044 ( -2.792 -0.043 -1.225) 3.049 1.060 ( 0.687 2.915 0.480) 3.033 1.151 ( 1.564 -0.136 -0.373) 1.613 1.235 ( -0.744 -0.405 -1.610) 1.820 1.268 ( -0.010 -0.132 0.973) 0.981 1.324 ( -1.768 -2.456 -0.013) 3.026 1.355 ( 1.075 -3.326 2.115) 4.086 1.434 ( -5.821 4.300 0.989) 7.304 1.515 ( 1.347 -4.122 -2.208) 4.866 1.601 ( -5.896 4.409 3.128) 7.999 1.674 ( -2.601 -2.328 4.156) 5.428 1.763 ( -0.926 -0.472 8.277) 8.342 1.807 ( -0.559 -1.451 2.399) 2.859 1.857 ( 1.825 0.579 8.617) 8.827 1.920 ( -2.046 -2.252 1.021) 3.210 1.988 ( -4.480 -6.109 2.847) 8.093 2.016 ( -0.760 0.145 7.108) 7.150 2.069 ( -2.121 -3.329 3.517) 5.287 2.243 ( -2.110 -1.327 0.255) 2.505 2.326 ( -2.484 -1.389 -0.648) 2.919 2.368 ( 4.986 4.933 -0.252) 7.018 2.481 ( 0.832 -1.443 -0.715) 1.813 2.548 ( 4.610 2.013 -0.921) 5.115 2.654 ( 0.072 0.945 -2.247) 2.439 2.722 ( 0.151 1.274 -1.058) 1.663 2.760 ( 1.585 -0.917 1.157) 2.166 2.849 ( 2.702 -0.658 -4.663) 5.429 2.881 ( 2.257 -0.660 -6.038) 6.480 2.915 ( 2.655 -0.630 -0.896) 2.873 3.048 ( 0.020 -1.138 -6.245) 6.348 3.267 ( 1.458 -0.534 0.291) 1.580 3.393 ( -0.822 3.591 -4.598) 5.892 4.772 ( -0.113 0.756 -0.191) 0.788 4.793 ( -0.791 1.200 0.031) 1.437 4.915 ( -2.873 -4.301 0.504) 5.197 4.990 ( -3.484 -4.398 -1.154) 5.729 5.099 ( 1.153 0.172 5.693) 5.811 5.175 ( 0.044 -2.526 7.706) 8.109 5.299 ( 4.655 3.407 -2.294) 6.208 5.429 ( 3.737 -1.501 -2.656) 4.824 5.530 ( -1.182 4.164 1.030) 4.449 5.655 ( -2.191 -0.261 -1.009) 2.426 5.698 ( -3.387 0.537 2.151) 4.048 5.838 ( -6.102 -1.780 -1.771) 6.598 ======================= Grid point 25 (14/72) ======================= q-point: ( 0.38 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 0.841 0.779 -0.664) 1.325 0.587 ( 0.792 0.292 -0.179) 0.863 0.715 ( 3.301 3.804 2.656) 5.694 0.758 ( 0.840 1.886 0.130) 2.069 0.780 ( 0.111 1.356 -0.388) 1.415 0.816 ( -0.276 2.061 -1.439) 2.529 0.840 ( -0.045 0.450 0.756) 0.881 0.872 ( 0.153 0.108 1.312) 1.326 0.925 ( -0.520 -0.679 -2.888) 3.012 0.935 ( -0.593 1.253 -2.357) 2.735 1.015 ( -2.354 -1.232 2.926) 3.952 1.056 ( -2.549 -1.340 -0.261) 2.891 1.183 ( 1.781 -0.488 0.553) 1.928 1.202 ( 0.253 -0.890 -1.456) 1.726 1.275 ( -1.004 -0.152 -0.845) 1.321 1.291 ( -0.636 -0.220 -0.275) 0.727 1.376 ( -0.407 1.511 0.796) 1.756 1.440 ( 3.073 -6.206 2.801) 7.470 1.503 ( -3.133 -0.045 0.286) 3.147 1.563 ( 2.201 -4.370 -1.319) 5.068 1.641 ( -4.225 -6.791 1.437) 8.126 1.781 ( -3.430 -3.587 1.210) 5.108 1.818 ( -2.365 -2.916 2.630) 4.584 1.857 ( -4.151 -4.838 2.059) 6.699 1.927 ( -0.150 -2.306 0.203) 2.320 1.946 ( -2.068 -3.912 -0.278) 4.433 2.128 ( 1.223 -0.161 14.869) 14.920 2.172 ( -1.131 0.110 15.856) 15.896 2.245 ( 1.192 0.723 0.709) 1.564 2.295 ( -1.317 -0.391 0.646) 1.519 2.418 ( 2.502 2.016 -3.374) 4.659 2.457 ( -0.424 -0.317 -5.299) 5.326 2.584 ( 2.442 1.422 -3.301) 4.345 2.624 ( -0.538 0.619 -3.290) 3.391 2.717 ( 2.265 3.092 -1.300) 4.047 2.785 ( -0.505 0.168 -0.351) 0.637 2.819 ( 3.496 2.677 -4.148) 6.049 2.880 ( 2.276 0.024 -3.817) 4.444 2.951 ( 1.082 1.856 0.623) 2.237 2.990 ( -0.277 2.115 -3.352) 3.973 3.288 ( 1.122 0.553 -0.326) 1.293 3.331 ( -1.034 2.030 -3.513) 4.187 4.780 ( 1.301 -1.539 -0.019) 2.015 4.796 ( 1.115 -1.851 -0.145) 2.166 4.868 ( -3.124 -4.428 0.276) 5.426 4.910 ( -4.603 -5.464 -0.584) 7.169 5.208 ( 2.861 2.286 7.682) 8.510 5.273 ( 0.538 1.338 7.430) 7.569 5.356 ( 4.371 2.098 -0.812) 4.916 5.478 ( 2.992 -0.733 -2.110) 3.734 5.507 ( 0.063 2.125 -1.300) 2.492 5.577 ( -1.683 2.024 -3.451) 4.340 5.660 ( -4.186 -1.713 0.728) 4.581 5.715 ( -6.647 -1.699 -1.571) 7.038 ======================= Grid point 26 (15/72) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( -0.000 1.340 0.000) 1.340 0.581 ( 0.000 1.313 -0.000) 1.313 0.761 ( -0.000 3.261 0.000) 3.261 0.762 ( 0.000 3.345 0.000) 3.345 0.794 ( -0.000 2.215 -0.000) 2.215 0.796 ( 0.000 2.168 0.000) 2.168 0.867 ( -0.000 0.765 0.000) 0.765 0.868 ( 0.000 0.776 -0.000) 0.776 0.917 ( 0.000 -1.557 0.000) 1.557 0.918 ( -0.000 -1.520 -0.000) 1.520 1.009 ( -0.000 -1.599 -0.000) 1.599 1.010 ( 0.000 -1.637 0.000) 1.637 1.204 ( -0.000 -1.339 0.000) 1.339 1.205 ( 0.000 -1.378 0.000) 1.378 1.265 ( -0.000 -0.100 0.000) 0.100 1.266 ( 0.000 -0.149 -0.000) 0.149 1.425 ( -0.000 1.610 -0.000) 1.610 1.426 ( 0.000 1.706 0.000) 1.706 1.530 ( -0.000 -8.781 0.000) 8.781 1.533 ( 0.000 -9.015 -0.000) 9.015 1.679 ( 0.000 -8.696 0.000) 8.696 1.679 ( -0.000 -8.616 -0.000) 8.616 1.829 ( -0.000 -1.032 -0.000) 1.032 1.830 ( 0.000 -1.108 0.000) 1.108 1.925 ( 0.000 -2.287 0.000) 2.287 1.927 ( -0.000 -2.363 0.000) 2.363 2.248 ( -0.000 1.078 0.000) 1.078 2.249 ( 0.000 1.041 -0.000) 1.041 2.330 ( 0.000 -0.888 -0.000) 0.888 2.330 ( -0.000 -0.915 0.000) 0.915 2.360 ( 0.000 0.855 0.000) 0.855 2.361 ( -0.000 0.866 -0.000) 0.866 2.586 ( -0.000 0.365 0.000) 0.365 2.588 ( 0.000 0.306 -0.000) 0.306 2.758 ( -0.000 2.671 0.000) 2.671 2.759 ( 0.000 2.581 -0.000) 2.581 2.851 ( -0.000 2.970 0.000) 2.970 2.852 ( 0.000 2.920 0.000) 2.920 2.968 ( -0.000 2.461 -0.000) 2.461 2.969 ( 0.000 2.477 0.000) 2.477 3.297 ( 0.000 0.894 -0.000) 0.894 3.298 ( -0.000 0.900 0.000) 0.900 4.809 ( 0.000 -3.305 -0.000) 3.305 4.809 ( -0.000 -3.308 0.000) 3.308 4.844 ( 0.001 -4.289 0.000) 4.289 4.844 ( -0.001 -4.292 0.000) 4.292 5.317 ( -0.000 3.880 0.000) 3.880 5.317 ( 0.000 3.883 0.000) 3.883 5.407 ( -0.000 2.150 0.000) 2.150 5.407 ( 0.000 2.152 -0.000) 2.152 5.568 ( -1.155 -1.000 -0.014) 1.528 5.569 ( 1.155 -1.000 0.014) 1.527 5.606 ( 0.000 -1.901 0.000) 1.901 5.606 ( -0.000 -1.897 0.000) 1.897 ======================= Grid point 33 (16/72) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 0.000 0.000 0.000) 0.000 0.630 ( 0.000 -0.000 0.000) 0.000 0.658 ( 0.000 0.000 0.000) 0.000 0.734 ( 0.000 0.000 0.000) 0.000 0.780 ( 0.000 -0.000 0.000) 0.000 0.797 ( 0.000 0.000 0.000) 0.000 0.822 ( 0.000 0.000 0.000) 0.000 0.865 ( 0.000 0.000 0.000) 0.000 0.945 ( 0.000 0.000 0.000) 0.000 0.953 ( 0.000 0.000 0.000) 0.000 1.105 ( 0.000 0.000 0.000) 0.000 1.124 ( 0.000 0.000 0.000) 0.000 1.198 ( 0.000 -0.000 0.000) 0.000 1.214 ( 0.000 0.000 0.000) 0.000 1.250 ( 0.000 0.000 0.000) 0.000 1.382 ( 0.000 0.000 0.000) 0.000 1.418 ( 0.000 0.000 0.000) 0.000 1.493 ( 0.000 0.000 0.000) 0.000 1.511 ( 0.000 0.000 0.000) 0.000 1.524 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 1.716 ( 0.000 0.000 0.000) 0.000 1.802 ( 0.000 0.000 0.000) 0.000 1.802 ( 0.000 0.000 0.000) 0.000 2.007 ( 0.000 -0.000 0.000) 0.000 2.011 ( 0.000 0.000 0.000) 0.000 2.068 ( 0.000 -0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.275 ( 0.000 0.000 0.000) 0.000 2.279 ( 0.000 0.000 0.000) 0.000 2.400 ( 0.000 0.000 0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 2.423 ( 0.000 -0.000 0.000) 0.000 2.646 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 2.820 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 3.061 ( 0.000 0.000 0.000) 0.000 3.212 ( 0.000 0.000 0.000) 0.000 3.496 ( 0.000 0.000 0.000) 0.000 4.857 ( 0.000 0.000 0.000) 0.000 4.894 ( 0.000 -0.000 0.000) 0.000 5.001 ( 0.000 0.000 0.000) 0.000 5.003 ( 0.000 -0.070 0.000) 0.070 5.004 ( 0.000 0.070 0.000) 0.070 5.008 ( 0.000 0.000 0.000) 0.000 5.298 ( 0.000 0.000 0.000) 0.000 5.469 ( 0.000 0.000 0.000) 0.000 5.485 ( 0.000 0.000 0.000) 0.000 5.547 ( 0.000 0.000 0.000) 0.000 5.769 ( 0.000 0.000 0.000) 0.000 5.975 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 35 (17/72) ======================= q-point: ( 0.12 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( -2.738 -0.000 -2.250) 3.544 0.594 ( 0.641 -0.000 0.824) 1.044 0.667 ( 1.682 -0.000 -0.978) 1.946 0.746 ( -0.758 -0.000 2.673) 2.778 0.783 ( -0.058 0.000 1.026) 1.028 0.787 ( 1.243 -0.000 -2.013) 2.366 0.850 ( 0.783 0.000 1.376) 1.583 0.860 ( -1.817 -0.000 1.830) 2.579 0.960 ( 0.865 0.000 -1.199) 1.479 0.970 ( 2.374 -0.000 -0.099) 2.376 1.098 ( 0.358 0.000 -3.700) 3.717 1.103 ( 0.172 -0.000 -3.685) 3.689 1.180 ( -2.007 -0.000 0.515) 2.072 1.192 ( 1.191 0.000 -0.222) 1.212 1.261 ( -0.126 0.000 1.888) 1.892 1.334 ( -2.785 0.000 -2.664) 3.854 1.409 ( -3.527 0.000 -4.739) 5.907 1.471 ( -1.259 -0.000 4.218) 4.402 1.538 ( 0.188 -0.000 8.419) 8.421 1.588 ( -2.713 0.000 9.975) 10.337 1.721 ( -0.452 -0.000 2.958) 2.992 1.727 ( 0.824 0.000 -2.950) 3.063 1.787 ( -2.486 -0.000 1.733) 3.030 1.848 ( -1.156 0.000 8.422) 8.501 1.959 ( -10.103 -0.000 1.164) 10.170 1.976 ( -3.180 0.000 1.074) 3.356 2.004 ( -0.458 -0.000 -0.221) 0.508 2.023 ( -7.754 0.000 0.253) 7.758 2.317 ( 0.787 -0.000 -0.296) 0.840 2.327 ( -4.925 0.000 -0.435) 4.944 2.353 ( 4.732 -0.000 0.665) 4.778 2.418 ( 2.181 0.000 -0.251) 2.196 2.463 ( 5.622 0.000 0.339) 5.633 2.674 ( 0.632 0.000 -0.747) 0.978 2.679 ( 2.406 0.000 -0.495) 2.456 2.779 ( 2.125 0.000 -3.343) 3.962 2.816 ( 2.350 -0.000 0.463) 2.395 2.844 ( 1.973 -0.000 2.384) 3.094 2.907 ( 2.219 0.000 -5.865) 6.271 3.049 ( 2.326 0.000 -5.396) 5.876 3.226 ( 1.172 0.000 0.716) 1.373 3.481 ( 0.458 0.000 -3.510) 3.540 4.849 ( -1.132 0.000 0.011) 1.132 4.868 ( -3.042 -0.000 0.167) 3.047 4.925 ( -4.832 0.000 -1.669) 5.112 4.976 ( -2.495 -0.000 -1.039) 2.703 5.034 ( 0.812 -0.000 3.656) 3.745 5.047 ( -0.076 0.000 5.602) 5.602 5.316 ( 3.418 0.000 -1.848) 3.886 5.410 ( 1.966 0.000 -6.837) 7.114 5.571 ( 0.564 -0.000 2.489) 2.552 5.577 ( 1.041 0.000 6.568) 6.650 5.758 ( -2.016 0.000 0.900) 2.208 5.926 ( -4.918 0.000 -1.046) 5.028 ======================= Grid point 37 (18/72) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 1.000 0.000 0.127) 1.008 0.602 ( 0.511 -0.000 -1.656) 1.733 0.698 ( 2.574 -0.000 0.725) 2.674 0.753 ( -0.978 -0.000 0.923) 1.345 0.799 ( 1.760 0.000 -0.320) 1.789 0.804 ( 0.956 -0.000 1.234) 1.561 0.858 ( -1.297 0.000 2.847) 3.129 0.865 ( 0.002 -0.000 0.230) 0.230 0.951 ( 0.671 0.000 -1.695) 1.823 0.977 ( -0.280 0.000 -3.130) 3.143 1.059 ( -1.303 0.000 -1.608) 2.069 1.059 ( -1.813 -0.000 -1.610) 2.425 1.168 ( 0.076 -0.000 0.974) 0.977 1.226 ( 0.014 0.000 -0.931) 0.931 1.272 ( -0.730 -0.000 0.529) 0.902 1.283 ( -0.355 0.000 2.378) 2.404 1.339 ( -0.681 0.000 -0.882) 1.114 1.466 ( 0.189 0.000 -2.149) 2.158 1.563 ( -6.354 -0.000 2.269) 6.747 1.576 ( -7.160 0.000 2.113) 7.465 1.701 ( -6.878 -0.000 4.133) 8.024 1.738 ( -1.292 0.000 4.411) 4.596 1.807 ( -6.500 -0.000 9.310) 11.355 1.823 ( -7.441 0.000 3.151) 8.081 1.871 ( 0.309 -0.000 5.188) 5.197 1.929 ( -2.214 -0.000 -0.576) 2.288 2.000 ( -0.076 -0.000 2.325) 2.326 2.030 ( -0.467 0.000 11.587) 11.596 2.273 ( -1.354 -0.000 0.919) 1.636 2.293 ( -1.205 0.000 -1.312) 1.782 2.428 ( 3.166 -0.000 -0.231) 3.175 2.454 ( 1.913 0.000 -0.369) 1.948 2.569 ( 5.455 0.000 -0.955) 5.538 2.688 ( 2.337 -0.000 0.256) 2.351 2.691 ( 0.052 0.000 -1.893) 1.894 2.761 ( 0.301 0.000 -1.982) 2.005 2.850 ( 2.567 -0.000 -2.115) 3.326 2.879 ( 4.536 0.000 -8.007) 9.202 2.918 ( 3.679 0.000 0.491) 3.711 3.028 ( 3.067 0.000 -6.401) 7.098 3.261 ( 2.119 0.000 0.436) 2.164 3.431 ( -0.127 0.000 -6.028) 6.029 4.815 ( -3.094 0.000 0.001) 3.094 4.815 ( -2.626 -0.000 -0.118) 2.629 4.850 ( -3.201 -0.000 0.465) 3.235 4.910 ( -3.835 -0.000 -1.113) 3.993 5.114 ( 1.656 -0.000 7.364) 7.548 5.134 ( 1.084 0.000 8.895) 8.961 5.368 ( 5.329 -0.000 -1.927) 5.667 5.388 ( 3.494 0.000 -5.532) 6.542 5.591 ( -1.000 0.000 0.912) 1.353 5.625 ( -1.690 0.000 2.725) 3.207 5.721 ( -3.466 0.000 0.469) 3.498 5.811 ( -6.886 0.000 -1.431) 7.033 ======================= Grid point 39 (19/72) ======================= q-point: ( 0.38 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 1.870 -0.000 0.062) 1.871 0.591 ( 0.747 0.000 -1.330) 1.525 0.754 ( 0.475 0.000 1.148) 1.242 0.756 ( 2.552 -0.000 0.886) 2.701 0.826 ( 1.022 -0.000 0.651) 1.212 0.833 ( 0.581 -0.000 0.766) 0.962 0.866 ( 0.237 0.000 -0.007) 0.237 0.875 ( -0.198 -0.000 2.209) 2.218 0.916 ( -1.320 0.000 -2.984) 3.262 0.943 ( -0.085 -0.000 -2.267) 2.268 1.015 ( -2.606 0.000 0.747) 2.711 1.018 ( -2.034 -0.000 0.209) 2.044 1.184 ( 0.474 0.000 0.252) 0.537 1.196 ( -0.156 -0.000 -1.426) 1.434 1.280 ( -0.656 -0.000 -0.754) 0.999 1.280 ( -0.804 0.000 -0.086) 0.808 1.371 ( 0.658 0.000 3.668) 3.726 1.430 ( -3.858 0.000 -1.143) 4.023 1.479 ( -0.782 -0.000 -0.257) 0.823 1.480 ( -3.880 0.000 0.350) 3.896 1.618 ( -6.556 0.000 2.632) 7.065 1.658 ( -6.864 -0.000 -0.998) 6.936 1.807 ( -2.024 -0.000 4.617) 5.041 1.816 ( -2.032 0.000 4.557) 4.989 1.909 ( 0.569 0.000 -1.281) 1.401 1.916 ( 0.420 -0.000 -0.862) 0.959 2.126 ( 1.880 0.000 15.524) 15.637 2.174 ( -1.177 0.000 16.697) 16.739 2.272 ( 0.240 0.000 -1.062) 1.088 2.280 ( -0.184 -0.000 1.627) 1.638 2.442 ( 0.812 -0.000 -3.847) 3.932 2.448 ( 0.406 0.000 -5.117) 5.133 2.593 ( 1.536 -0.000 -2.914) 3.294 2.632 ( -1.136 0.000 -5.306) 5.426 2.756 ( 2.601 -0.000 1.783) 3.154 2.769 ( 0.872 0.000 0.671) 1.100 2.861 ( 3.290 -0.000 -3.609) 4.884 2.874 ( 3.978 0.000 -5.750) 6.993 2.974 ( 2.190 0.000 0.797) 2.331 3.010 ( 1.103 0.000 -3.136) 3.325 3.296 ( 1.744 0.000 -0.194) 1.755 3.355 ( -1.114 0.000 -5.317) 5.433 4.778 ( -1.139 0.000 -0.031) 1.140 4.783 ( -1.255 -0.000 0.203) 1.272 4.813 ( -1.990 -0.000 0.399) 2.029 4.838 ( -3.463 -0.000 -0.682) 3.529 5.243 ( 2.320 -0.000 9.841) 10.110 5.268 ( 1.456 0.000 11.091) 11.187 5.400 ( 4.985 -0.000 -5.245) 7.236 5.439 ( 6.318 0.000 -3.741) 7.342 5.552 ( -3.082 0.000 -0.958) 3.227 5.595 ( -2.411 0.000 -0.797) 2.539 5.650 ( -5.013 0.000 -0.750) 5.068 5.684 ( -6.487 -0.000 -1.503) 6.659 ======================= Grid point 41 (20/72) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 0.000 -0.006 0.000) 0.006 0.595 ( 0.000 0.006 0.000) 0.006 0.777 ( 0.000 0.000 0.000) 0.000 0.777 ( 0.000 -0.000 0.000) 0.000 0.840 ( 0.000 -0.004 0.000) 0.004 0.840 ( 0.000 0.004 0.000) 0.004 0.878 ( 0.000 -0.036 0.000) 0.036 0.878 ( 0.000 0.036 0.000) 0.036 0.903 ( 0.000 -0.064 -0.000) 0.064 0.903 ( 0.000 0.064 -0.000) 0.064 1.004 ( 0.000 -0.003 0.000) 0.003 1.004 ( 0.000 0.003 0.000) 0.003 1.188 ( 0.000 -0.037 -0.000) 0.037 1.188 ( 0.000 0.037 0.000) 0.037 1.264 ( 0.000 -0.081 0.000) 0.081 1.264 ( 0.000 0.081 -0.000) 0.081 1.382 ( 0.000 -0.059 0.000) 0.059 1.383 ( 0.000 0.059 0.000) 0.059 1.488 ( -0.000 -0.016 0.000) 0.016 1.488 ( 0.000 0.016 0.000) 0.016 1.572 ( 0.000 -0.034 0.000) 0.034 1.572 ( 0.000 0.034 -0.000) 0.034 1.821 ( 0.000 -0.018 -0.000) 0.018 1.821 ( 0.000 0.018 -0.000) 0.018 1.909 ( 0.000 -0.033 0.000) 0.033 1.909 ( 0.000 0.033 0.000) 0.033 2.267 ( 0.000 -0.025 0.000) 0.025 2.267 ( 0.000 0.025 0.000) 0.025 2.313 ( 0.000 -0.021 -0.000) 0.021 2.313 ( 0.000 0.021 -0.000) 0.021 2.373 ( 0.000 -0.016 0.000) 0.016 2.373 ( 0.000 0.016 0.000) 0.016 2.588 ( 0.000 -0.046 0.000) 0.046 2.588 ( 0.000 0.046 0.000) 0.046 2.782 ( 0.000 -0.008 0.000) 0.008 2.782 ( 0.000 0.008 0.000) 0.008 2.877 ( 0.000 -0.058 0.000) 0.058 2.877 ( 0.000 0.058 -0.000) 0.058 2.999 ( 0.000 -0.055 0.000) 0.055 2.999 ( 0.000 0.055 0.000) 0.055 3.309 ( 0.000 -0.011 0.000) 0.011 3.309 ( 0.000 0.011 0.000) 0.011 4.775 ( 0.000 0.000 0.000) 0.000 4.775 ( 0.000 0.000 0.000) 0.000 4.798 ( 0.000 0.000 0.000) 0.000 4.798 ( 0.000 0.000 0.000) 0.000 5.369 ( 0.000 -0.020 0.000) 0.020 5.369 ( 0.000 0.020 -0.000) 0.020 5.416 ( 0.000 -0.024 0.000) 0.024 5.416 ( 0.000 0.024 0.000) 0.024 5.563 ( 0.000 -0.007 0.000) 0.007 5.564 ( 0.000 0.007 0.000) 0.007 5.581 ( 0.000 -0.013 0.000) 0.013 5.581 ( 0.000 0.013 0.000) 0.013 ======================= Grid point 77 (21/72) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.254 ( 2.275 0.000 11.103) 11.333 0.279 ( 0.560 0.000 12.177) 12.190 0.486 ( 1.898 0.000 18.935) 19.030 0.578 ( 0.134 0.000 -0.809) 0.820 0.706 ( 0.192 0.000 -2.596) 2.603 0.720 ( 0.161 0.000 -7.833) 7.835 0.868 ( 0.147 0.000 -2.519) 2.523 0.874 ( 0.170 0.000 0.417) 0.450 0.890 ( 0.098 0.000 -5.533) 5.534 1.002 ( 0.148 0.000 -0.998) 1.009 1.113 ( 0.139 0.000 3.554) 3.557 1.138 ( 0.319 0.000 -5.477) 5.486 1.201 ( 0.274 0.000 -2.407) 2.423 1.202 ( 0.466 0.000 -8.671) 8.683 1.340 ( 0.046 0.000 5.238) 5.238 1.413 ( 0.141 0.000 4.753) 4.755 1.463 ( 0.103 0.000 2.617) 2.619 1.511 ( 0.301 0.000 -1.186) 1.224 1.560 ( 0.802 0.000 -0.375) 0.885 1.607 ( 0.370 0.000 -0.548) 0.661 1.642 ( 0.177 0.000 -1.428) 1.439 1.666 ( 0.122 0.000 -3.362) 3.365 1.718 ( 0.220 0.000 1.069) 1.091 1.817 ( 1.444 0.000 18.967) 19.022 1.839 ( -0.437 0.000 -2.565) 2.602 1.854 ( 0.460 0.000 6.619) 6.635 1.964 ( 0.048 0.000 0.387) 0.390 2.031 ( 0.647 0.000 11.095) 11.114 2.288 ( 0.167 0.000 0.025) 0.169 2.298 ( 0.126 0.000 -2.939) 2.942 2.463 ( -0.006 0.000 3.589) 3.589 2.509 ( 0.294 0.000 -5.175) 5.183 2.578 ( 0.144 0.000 -1.360) 1.367 2.635 ( 0.282 0.000 -3.226) 3.238 2.725 ( -0.061 0.000 0.624) 0.627 2.779 ( 0.008 0.000 -0.585) 0.585 2.806 ( 0.125 0.000 -1.275) 1.281 3.009 ( 0.550 0.000 -12.631) 12.643 3.084 ( 0.238 0.000 -2.594) 2.605 3.136 ( 0.124 0.000 -5.557) 5.559 3.270 ( 0.136 0.000 0.494) 0.513 3.278 ( 0.206 0.000 0.374) 0.427 4.711 ( -0.060 0.000 -0.562) 0.565 4.714 ( 0.791 0.000 -0.615) 1.002 4.868 ( -0.010 0.000 -0.779) 0.779 4.873 ( 0.235 0.000 -0.781) 0.816 5.108 ( 1.234 0.000 5.400) 5.539 5.220 ( -0.249 0.000 2.151) 2.165 5.351 ( -0.191 0.000 -3.154) 3.160 5.364 ( 0.716 0.000 -2.866) 2.954 5.504 ( 0.044 0.000 1.885) 1.885 5.690 ( 0.510 0.000 -5.077) 5.103 5.765 ( 0.473 0.000 2.446) 2.492 5.971 ( 0.993 0.000 -5.003) 5.101 ======================= Grid point 78 (22/72) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 5.519 0.000 7.066) 8.966 0.462 ( 5.758 0.000 8.367) 10.157 0.561 ( 2.117 0.000 -5.205) 5.619 0.648 ( 2.150 0.000 -7.362) 7.669 0.696 ( -0.042 0.000 0.899) 0.900 0.713 ( 5.471 0.000 5.287) 7.608 0.829 ( -0.050 0.000 -2.200) 2.201 0.847 ( 0.315 0.000 -1.034) 1.081 0.909 ( 0.763 0.000 4.289) 4.357 0.989 ( -1.734 0.000 -0.062) 1.735 1.079 ( 1.568 0.000 -7.184) 7.353 1.084 ( -3.352 0.000 -6.087) 6.948 1.162 ( 1.108 0.000 0.913) 1.436 1.176 ( -0.884 0.000 -0.153) 0.897 1.343 ( -3.911 0.000 2.902) 4.870 1.411 ( -5.246 0.000 -2.267) 5.715 1.457 ( -2.338 0.000 3.814) 4.474 1.511 ( -0.434 0.000 -0.475) 0.643 1.578 ( 1.575 0.000 0.503) 1.653 1.588 ( 0.459 0.000 0.225) 0.512 1.696 ( 6.914 0.000 -1.790) 7.142 1.713 ( 8.649 0.000 -1.676) 8.810 1.767 ( 3.105 0.000 2.051) 3.721 1.825 ( 2.472 0.000 -2.689) 3.652 1.908 ( 0.501 0.000 3.139) 3.178 1.961 ( 1.141 0.000 -1.519) 1.900 2.070 ( 1.751 0.000 19.454) 19.533 2.183 ( -0.068 0.000 12.461) 12.461 2.279 ( 0.644 0.000 -1.921) 2.026 2.311 ( 0.794 0.000 4.523) 4.592 2.423 ( -0.332 0.000 -9.819) 9.825 2.484 ( -1.722 0.000 2.383) 2.940 2.537 ( -1.953 0.000 -2.451) 3.134 2.579 ( 0.336 0.000 -9.287) 9.293 2.713 ( -2.155 0.000 2.370) 3.203 2.777 ( 0.479 0.000 -1.628) 1.697 2.837 ( 3.538 0.000 -2.735) 4.471 2.857 ( -1.765 0.000 -9.398) 9.562 3.035 ( -3.552 0.000 -1.319) 3.789 3.051 ( -3.888 0.000 -3.916) 5.518 3.280 ( 0.096 0.000 0.010) 0.097 3.280 ( 0.581 0.000 -0.056) 0.583 4.742 ( 4.396 0.000 -0.884) 4.484 4.766 ( 5.482 0.000 -1.719) 5.746 4.873 ( 1.487 0.000 -0.506) 1.570 4.880 ( 1.666 0.000 -0.703) 1.808 5.186 ( 0.261 0.000 5.328) 5.334 5.224 ( -1.604 0.000 0.432) 1.661 5.330 ( 2.234 0.000 -1.293) 2.581 5.371 ( 3.935 0.000 -2.357) 4.587 5.500 ( -3.551 0.000 2.589) 4.395 5.605 ( -3.088 0.000 -5.993) 6.742 5.789 ( -1.522 0.000 3.173) 3.519 5.894 ( -2.805 0.000 -4.651) 5.432 ======================= Grid point 79 (23/72) ======================= q-point: ( 0.25 0.00 -0.75) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 3.429 0.000 -4.227) 5.443 0.551 ( 2.451 0.000 2.137) 3.252 0.623 ( 3.554 0.000 4.540) 5.765 0.625 ( 3.433 0.000 -5.262) 6.283 0.721 ( 0.555 0.000 3.422) 3.467 0.730 ( 0.711 0.000 -4.154) 4.215 0.843 ( -0.399 0.000 -0.198) 0.446 0.848 ( 0.072 0.000 -0.054) 0.090 0.956 ( -1.628 0.000 -1.395) 2.144 0.958 ( -1.702 0.000 0.806) 1.883 1.035 ( 3.171 0.000 -7.870) 8.484 1.040 ( 2.801 0.000 6.055) 6.672 1.180 ( 1.259 0.000 -0.174) 1.271 1.185 ( 1.213 0.000 -0.168) 1.225 1.303 ( -3.408 0.000 1.403) 3.686 1.306 ( -3.595 0.000 -2.277) 4.255 1.448 ( -3.004 0.000 2.051) 3.637 1.451 ( -3.019 0.000 -2.706) 4.054 1.623 ( 3.467 0.000 -0.110) 3.469 1.627 ( 3.411 0.000 -0.332) 3.427 1.795 ( 3.142 0.000 -0.933) 3.277 1.798 ( 3.321 0.000 0.369) 3.342 1.859 ( 5.444 0.000 -1.883) 5.760 1.866 ( 5.354 0.000 1.099) 5.466 1.979 ( 5.427 0.000 2.643) 6.037 1.979 ( 5.265 0.000 -3.064) 6.092 2.251 ( 0.738 0.000 -1.005) 1.247 2.253 ( 0.870 0.000 -2.208) 2.373 2.293 ( 0.764 0.000 -10.540) 10.568 2.296 ( 0.785 0.000 11.309) 11.336 2.418 ( -1.055 0.000 -12.678) 12.722 2.424 ( -1.076 0.000 10.691) 10.745 2.484 ( -1.123 0.000 -0.977) 1.489 2.485 ( -1.157 0.000 0.528) 1.272 2.699 ( -3.231 0.000 3.156) 4.517 2.699 ( -3.155 0.000 -3.800) 4.939 2.837 ( -0.645 0.000 -2.790) 2.864 2.839 ( -0.429 0.000 2.688) 2.722 2.950 ( -4.083 0.000 -0.537) 4.119 2.956 ( -4.314 0.000 0.186) 4.318 3.283 ( 0.166 0.000 0.058) 0.176 3.284 ( 0.156 0.000 -0.485) 0.510 4.818 ( 5.261 0.000 -0.653) 5.302 4.840 ( 4.972 0.000 -0.732) 5.026 4.909 ( 3.348 0.000 0.063) 3.349 4.913 ( 3.175 0.000 -0.459) 3.208 5.190 ( -0.329 0.000 -2.833) 2.852 5.213 ( -0.929 0.000 0.736) 1.185 5.374 ( 1.330 0.000 1.117) 1.737 5.405 ( -0.483 0.000 -1.802) 1.866 5.488 ( 0.405 0.000 4.732) 4.750 5.489 ( -1.576 0.000 -5.422) 5.646 5.774 ( -3.837 0.000 1.998) 4.326 5.794 ( -3.654 0.000 -3.589) 5.122 ======================= Grid point 81 (24/72) ======================= q-point: ( 0.38 0.00 -0.75) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 0.167 0.000 -1.395) 1.405 0.549 ( -2.413 0.000 0.216) 2.422 0.639 ( 3.538 0.000 -1.771) 3.957 0.682 ( -0.040 0.000 1.905) 1.905 0.737 ( 2.830 0.000 -0.233) 2.839 0.779 ( 0.072 0.000 4.354) 4.354 0.833 ( -0.180 0.000 -0.865) 0.883 0.845 ( -0.315 0.000 0.289) 0.428 0.943 ( 0.811 0.000 -0.816) 1.150 0.951 ( 1.642 0.000 -1.619) 2.306 1.024 ( 4.245 0.000 -5.024) 6.578 1.103 ( -0.268 0.000 -0.485) 0.554 1.188 ( 0.519 0.000 -1.238) 1.342 1.224 ( 1.212 0.000 2.304) 2.603 1.254 ( 0.254 0.000 -1.006) 1.037 1.290 ( 0.115 0.000 1.945) 1.949 1.374 ( -2.415 0.000 -2.722) 3.639 1.408 ( -3.595 0.000 0.793) 3.681 1.659 ( 2.034 0.000 -1.673) 2.634 1.683 ( 1.873 0.000 0.540) 1.950 1.826 ( 2.560 0.000 -1.162) 2.812 1.836 ( 2.437 0.000 0.175) 2.444 1.917 ( 2.318 0.000 0.129) 2.322 1.935 ( 1.419 0.000 1.709) 2.221 2.052 ( 6.234 0.000 -7.490) 9.745 2.071 ( 4.906 0.000 -12.712) 13.626 2.165 ( 2.919 0.000 -12.364) 12.704 2.171 ( 5.806 0.000 -4.580) 7.395 2.287 ( -0.461 0.000 0.347) 0.577 2.326 ( 0.076 0.000 -1.442) 1.444 2.400 ( -0.013 0.000 3.659) 3.659 2.405 ( -2.039 0.000 -1.528) 2.548 2.483 ( -0.638 0.000 2.229) 2.318 2.564 ( -0.652 0.000 6.113) 6.148 2.637 ( -1.564 0.000 0.677) 1.705 2.680 ( -6.016 0.000 6.832) 9.103 2.778 ( -2.407 0.000 1.863) 3.044 2.831 ( -5.071 0.000 6.649) 8.362 2.920 ( -0.101 0.000 -0.085) 0.132 2.931 ( -0.265 0.000 0.744) 0.790 3.278 ( 0.129 0.000 -0.852) 0.861 3.283 ( -0.092 0.000 -0.291) 0.305 4.885 ( 3.541 0.000 -0.387) 3.562 4.903 ( 2.819 0.000 0.105) 2.821 4.965 ( 3.125 0.000 -0.203) 3.132 4.974 ( 3.301 0.000 0.665) 3.368 5.155 ( 1.086 0.000 -4.969) 5.086 5.180 ( -1.368 0.000 -2.992) 3.290 5.340 ( -3.291 0.000 0.011) 3.291 5.350 ( -2.897 0.000 -0.526) 2.945 5.502 ( 5.167 0.000 -1.608) 5.411 5.560 ( 1.870 0.000 1.077) 2.158 5.708 ( -2.791 0.000 -1.507) 3.172 5.722 ( -4.193 0.000 2.134) 4.705 ======================= Grid point 82 (25/72) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 0.613 0.000 1.521) 1.640 0.547 ( 0.307 0.000 1.589) 1.618 0.688 ( 1.459 0.000 1.226) 1.906 0.688 ( -0.840 0.000 1.209) 1.472 0.788 ( 3.270 0.000 -0.690) 3.342 0.789 ( -2.647 0.000 -0.418) 2.680 0.828 ( -0.323 0.000 0.161) 0.361 0.831 ( 1.290 0.000 0.384) 1.346 0.944 ( -0.711 0.000 -1.067) 1.282 0.945 ( 0.755 0.000 -1.094) 1.329 1.064 ( 3.583 0.000 -1.004) 3.721 1.066 ( -2.903 0.000 -0.708) 2.988 1.207 ( 2.637 0.000 0.383) 2.665 1.209 ( -2.296 0.000 0.663) 2.390 1.287 ( -1.453 0.000 -2.374) 2.783 1.291 ( 2.324 0.000 -2.293) 3.265 1.367 ( 2.754 0.000 2.076) 3.449 1.367 ( -2.279 0.000 2.199) 3.167 1.660 ( -1.188 0.000 -4.713) 4.860 1.664 ( 1.925 0.000 -4.151) 4.576 1.838 ( 0.732 0.000 -6.138) 6.182 1.845 ( 0.209 0.000 -5.081) 5.085 1.925 ( -1.365 0.000 -4.225) 4.440 1.930 ( 1.862 0.000 -4.429) 4.805 1.990 ( 1.465 0.000 -0.799) 1.669 1.997 ( -0.755 0.000 -2.477) 2.590 2.176 ( -4.255 0.000 -3.760) 5.678 2.178 ( 4.528 0.000 -3.822) 5.925 2.316 ( 2.909 0.000 1.448) 3.249 2.317 ( -2.584 0.000 1.385) 2.932 2.383 ( 2.230 0.000 -1.401) 2.633 2.384 ( -2.070 0.000 -1.470) 2.538 2.541 ( -5.392 0.000 2.397) 5.901 2.542 ( 5.819 0.000 2.351) 6.276 2.647 ( -1.916 0.000 0.027) 1.916 2.652 ( 2.221 0.000 -0.225) 2.232 2.858 ( 2.261 0.000 9.250) 9.522 2.870 ( -1.417 0.000 9.393) 9.499 2.930 ( 0.799 0.000 0.613) 1.007 2.931 ( -0.621 0.000 0.937) 1.124 3.272 ( 0.537 0.000 -1.068) 1.195 3.273 ( -0.258 0.000 -1.065) 1.096 4.923 ( 1.399 0.000 -0.282) 1.427 4.923 ( -0.278 0.000 -0.270) 0.388 5.005 ( -0.868 0.000 0.751) 1.148 5.005 ( 1.243 0.000 0.779) 1.467 5.117 ( -0.450 0.000 -5.096) 5.115 5.119 ( 1.727 0.000 -5.064) 5.350 5.323 ( -0.142 0.000 0.737) 0.751 5.323 ( 0.100 0.000 0.738) 0.745 5.545 ( -1.163 0.000 -3.211) 3.415 5.545 ( 2.851 0.000 -3.218) 4.299 5.704 ( 2.166 0.000 2.540) 3.339 5.705 ( -1.945 0.000 2.532) 3.193 ======================= Grid point 84 (26/72) ======================= q-point: (-0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( -5.414 0.000 -2.161) 5.829 0.558 ( -1.329 0.000 -0.475) 1.412 0.681 ( -3.578 0.000 3.436) 4.960 0.691 ( 2.371 0.000 -3.969) 4.623 0.727 ( -2.860 0.000 -1.347) 3.161 0.816 ( 1.591 0.000 -2.090) 2.627 0.825 ( -0.229 0.000 2.342) 2.353 0.872 ( -0.593 0.000 -1.248) 1.382 0.939 ( -0.899 0.000 1.201) 1.501 0.948 ( 1.228 0.000 0.614) 1.372 1.038 ( 1.066 0.000 3.609) 3.763 1.109 ( 1.277 0.000 2.690) 2.977 1.189 ( -0.941 0.000 1.018) 1.386 1.212 ( -0.309 0.000 -3.714) 3.727 1.272 ( 1.539 0.000 -4.967) 5.200 1.287 ( 1.974 0.000 1.986) 2.801 1.392 ( 0.330 0.000 4.021) 4.035 1.440 ( 2.857 0.000 1.231) 3.111 1.575 ( 0.775 0.000 -8.475) 8.510 1.601 ( 1.353 0.000 -11.635) 11.713 1.713 ( -4.280 0.000 -7.399) 8.547 1.785 ( -2.006 0.000 -2.215) 2.988 1.869 ( -2.674 0.000 -0.237) 2.685 1.929 ( -1.007 0.000 -0.282) 1.046 1.946 ( -3.858 0.000 1.325) 4.080 2.010 ( -2.828 0.000 2.715) 3.921 2.020 ( -7.605 0.000 -4.554) 8.864 2.160 ( -4.704 0.000 -0.720) 4.759 2.295 ( 1.265 0.000 0.219) 1.284 2.335 ( -0.929 0.000 0.286) 0.972 2.373 ( 1.746 0.000 -1.288) 2.170 2.442 ( 3.705 0.000 0.784) 3.788 2.499 ( -0.749 0.000 0.002) 0.749 2.625 ( 1.386 0.000 0.648) 1.530 2.628 ( 0.364 0.000 -1.137) 1.194 2.738 ( 7.583 0.000 -0.157) 7.584 2.904 ( 0.039 0.000 0.879) 0.880 2.939 ( 0.474 0.000 0.569) 0.741 2.998 ( 3.069 0.000 5.820) 6.580 3.011 ( 4.477 0.000 5.812) 7.336 3.254 ( -0.186 0.000 -1.633) 1.643 3.271 ( 0.628 0.000 -1.096) 1.263 4.903 ( -1.408 0.000 -0.265) 1.432 4.918 ( -1.982 0.000 0.003) 1.982 4.971 ( -3.338 0.000 0.439) 3.367 5.019 ( -0.883 0.000 2.229) 2.398 5.061 ( 0.117 0.000 -4.498) 4.499 5.110 ( 2.601 0.000 -4.146) 4.894 5.320 ( -0.923 0.000 -1.059) 1.405 5.357 ( 2.604 0.000 0.925) 2.764 5.490 ( -1.605 0.000 -2.253) 2.766 5.570 ( 4.492 0.000 -1.606) 4.771 5.693 ( -0.699 0.000 -0.404) 0.807 5.797 ( 4.592 0.000 2.418) 5.189 ======================= Grid point 85 (27/72) ======================= q-point: (-0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( -10.136 0.000 -4.394) 11.048 0.452 ( -10.261 0.000 -0.453) 10.271 0.595 ( -12.823 0.000 -0.943) 12.858 0.656 ( -3.775 0.000 -0.467) 3.803 0.688 ( 1.937 0.000 -0.237) 1.952 0.806 ( 0.707 0.000 -0.226) 0.742 0.855 ( 3.118 0.000 -0.329) 3.135 0.860 ( -0.197 0.000 -0.259) 0.325 0.959 ( 1.388 0.000 -0.158) 1.397 0.975 ( 1.934 0.000 -0.103) 1.936 1.095 ( 0.049 0.000 -0.102) 0.113 1.144 ( 0.693 0.000 -0.779) 1.043 1.188 ( 0.937 0.000 -0.347) 0.999 1.239 ( 5.910 0.000 0.275) 5.916 1.258 ( 2.237 0.000 -1.456) 2.669 1.335 ( 1.605 0.000 -0.116) 1.609 1.439 ( 1.514 0.000 -0.369) 1.559 1.459 ( 1.522 0.000 -1.271) 1.983 1.521 ( 0.383 0.000 -1.973) 2.010 1.556 ( 2.506 0.000 -0.109) 2.508 1.577 ( -6.626 0.000 -0.487) 6.644 1.695 ( -6.248 0.000 -0.758) 6.294 1.818 ( -3.637 0.000 -0.249) 3.645 1.838 ( -8.231 0.000 -0.330) 8.237 1.899 ( -3.696 0.000 -0.642) 3.752 1.929 ( -0.337 0.000 0.172) 0.378 1.967 ( -2.890 0.000 -0.154) 2.894 2.049 ( -7.265 0.000 -0.145) 7.266 2.313 ( -1.258 0.000 -0.286) 1.290 2.339 ( 2.579 0.000 -0.228) 2.589 2.385 ( 0.615 0.000 -0.019) 0.615 2.505 ( 2.242 0.000 -0.471) 2.291 2.508 ( 2.803 0.000 0.008) 2.803 2.630 ( 0.555 0.000 -0.070) 0.559 2.643 ( 1.059 0.000 -0.392) 1.130 2.798 ( 0.183 0.000 -0.016) 0.184 2.941 ( -0.526 0.000 0.012) 0.527 2.967 ( 6.407 0.000 -0.218) 6.411 3.099 ( 5.343 0.000 -1.278) 5.494 3.125 ( 5.199 0.000 -0.180) 5.202 3.238 ( -0.107 0.000 -0.187) 0.215 3.269 ( 0.248 0.000 -0.197) 0.317 4.855 ( -5.371 0.000 -0.288) 5.379 4.878 ( -0.969 0.000 -0.652) 1.168 4.923 ( -2.597 0.000 -0.071) 2.598 5.031 ( 0.365 0.000 -1.393) 1.440 5.037 ( 0.408 0.000 -1.464) 1.520 5.094 ( 0.227 0.000 -0.226) 0.321 5.282 ( -2.250 0.000 0.142) 2.254 5.413 ( 3.363 0.000 -0.011) 3.363 5.444 ( -1.920 0.000 -1.151) 2.239 5.647 ( 5.668 0.000 -1.017) 5.759 5.691 ( 1.494 0.000 -0.590) 1.606 5.883 ( 4.111 0.000 -0.215) 4.116 ======================= Grid point 86 (28/72) ======================= q-point: (-0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.204 ( -8.321 0.000 7.840) 11.432 0.276 ( -12.154 0.000 5.673) 13.412 0.376 ( -14.588 0.000 11.954) 18.860 0.597 ( -2.501 0.000 0.018) 2.501 0.718 ( 2.178 0.000 -2.144) 3.056 0.794 ( 0.103 0.000 -5.322) 5.323 0.857 ( 0.457 0.000 0.827) 0.945 0.877 ( 1.392 0.000 -1.760) 2.244 0.953 ( 0.618 0.000 -5.006) 5.043 1.007 ( 1.372 0.000 -0.738) 1.558 1.083 ( -0.763 0.000 1.464) 1.650 1.169 ( 4.088 0.000 -2.022) 4.561 1.183 ( 0.421 0.000 -1.664) 1.716 1.265 ( 3.678 0.000 -6.292) 7.288 1.315 ( -0.341 0.000 -2.582) 2.604 1.348 ( 2.922 0.000 2.582) 3.899 1.460 ( 4.783 0.000 -2.560) 5.425 1.486 ( -4.988 0.000 2.684) 5.665 1.534 ( -1.048 0.000 4.137) 4.267 1.550 ( 3.667 0.000 4.728) 5.984 1.622 ( 0.859 0.000 8.787) 8.829 1.647 ( -1.719 0.000 3.892) 4.255 1.742 ( -4.613 0.000 2.927) 5.464 1.742 ( -4.363 0.000 -1.022) 4.481 1.813 ( -4.353 0.000 0.647) 4.401 1.911 ( -3.285 0.000 -3.038) 4.475 1.951 ( 0.365 0.000 3.314) 3.334 1.964 ( -2.087 0.000 1.212) 2.413 2.294 ( -0.402 0.000 -0.758) 0.858 2.334 ( 0.131 0.000 -3.467) 3.470 2.418 ( 0.560 0.000 3.530) 3.574 2.514 ( 2.200 0.000 -2.260) 3.153 2.569 ( 2.097 0.000 0.678) 2.204 2.650 ( 0.689 0.000 -1.156) 1.345 2.653 ( 1.663 0.000 2.778) 3.238 2.789 ( -0.638 0.000 -0.240) 0.681 2.907 ( -2.849 0.000 -3.211) 4.293 3.049 ( 4.425 0.000 -2.348) 5.010 3.116 ( 3.780 0.000 -8.900) 9.669 3.166 ( 3.409 0.000 -5.114) 6.146 3.257 ( 0.709 0.000 1.891) 2.019 3.274 ( -0.364 0.000 0.305) 0.474 4.760 ( -4.787 0.000 -0.531) 4.817 4.833 ( -3.728 0.000 -6.604) 7.584 4.887 ( -1.302 0.000 -0.601) 1.434 4.912 ( -4.286 0.000 -6.182) 7.523 5.046 ( 0.852 0.000 2.409) 2.555 5.183 ( 2.740 0.000 4.042) 4.883 5.297 ( 2.318 0.000 6.279) 6.693 5.398 ( -1.378 0.000 -1.873) 2.325 5.466 ( 2.622 0.000 0.564) 2.682 5.702 ( 3.414 0.000 -3.310) 4.755 5.725 ( 1.938 0.000 1.020) 2.190 5.936 ( 4.531 0.000 -1.054) 4.652 ======================= Grid point 87 (29/72) ======================= q-point: ( 0.00 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.362 ( 0.837 8.737 6.220) 10.758 0.414 ( 0.909 7.574 9.176) 11.932 0.593 ( 0.336 6.110 4.727) 7.732 0.650 ( 0.140 9.971 5.156) 11.226 0.705 ( 0.173 -0.316 -3.793) 3.810 0.747 ( 0.073 2.033 -5.141) 5.529 0.820 ( 0.034 -1.074 -1.095) 1.535 0.880 ( 0.066 0.862 -2.043) 2.218 0.934 ( 0.098 1.612 -1.939) 2.524 0.993 ( 0.001 -0.203 -0.475) 0.516 1.076 ( 0.166 -2.363 2.472) 3.424 1.131 ( 0.259 -3.136 -5.098) 5.991 1.177 ( 0.143 -1.446 -1.181) 1.872 1.221 ( 0.170 2.504 -6.366) 6.843 1.292 ( 0.106 -2.891 3.153) 4.280 1.411 ( 0.104 -4.909 3.400) 5.972 1.481 ( 0.283 -0.872 -2.488) 2.652 1.505 ( 0.150 4.029 4.548) 6.078 1.535 ( 0.262 -2.145 -1.682) 2.738 1.608 ( -0.098 4.278 2.257) 4.838 1.667 ( 0.141 0.463 -0.478) 0.680 1.731 ( -0.168 3.830 2.391) 4.518 1.745 ( 0.689 5.016 -1.731) 5.351 1.810 ( 0.529 -0.298 16.844) 16.855 1.868 ( 0.278 3.327 5.666) 6.576 1.892 ( 0.252 2.807 1.036) 3.003 1.990 ( 0.005 2.634 -0.106) 2.636 2.038 ( 0.312 0.715 10.385) 10.414 2.296 ( -0.256 -0.243 -1.697) 1.733 2.306 ( 0.432 1.423 -0.146) 1.495 2.425 ( -0.012 -2.998 1.625) 3.410 2.507 ( 0.116 -1.177 -2.234) 2.527 2.564 ( 0.112 -1.655 -1.079) 1.979 2.638 ( 0.136 1.056 -3.111) 3.289 2.711 ( -0.125 -2.029 1.846) 2.746 2.719 ( 0.089 -0.829 0.582) 1.017 2.783 ( -0.007 -0.936 -0.513) 1.068 2.937 ( 0.275 -6.238 -11.350) 12.954 3.014 ( 0.096 -6.636 -1.126) 6.731 3.137 ( 0.197 -2.285 -7.120) 7.481 3.263 ( 0.069 -0.496 0.930) 1.056 3.353 ( 0.104 4.124 -4.405) 6.035 4.730 ( -0.076 2.127 -0.335) 2.154 4.740 ( 0.533 2.842 -0.602) 2.954 4.911 ( 0.424 4.412 -0.517) 4.463 4.967 ( 0.045 5.230 -3.522) 6.306 5.105 ( 0.890 -0.288 5.771) 5.846 5.196 ( -0.461 -2.258 1.093) 2.551 5.314 ( 0.714 -4.339 -2.162) 4.900 5.363 ( -0.239 0.090 -3.885) 3.893 5.531 ( -0.186 2.440 2.992) 3.865 5.708 ( 0.284 1.071 -3.288) 3.470 5.752 ( 0.064 -0.565 4.087) 4.126 5.971 ( 0.441 -0.244 -4.358) 4.387 ======================= Grid point 88 (30/72) ======================= q-point: ( 0.12 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 2.542 4.203 6.593) 8.221 0.536 ( 3.052 3.543 5.623) 7.313 0.587 ( 0.269 2.591 -4.095) 4.853 0.676 ( 0.825 1.789 -3.054) 3.635 0.702 ( 2.024 2.280 -2.246) 3.787 0.743 ( 2.519 1.297 -1.932) 3.429 0.841 ( 0.948 2.165 3.829) 4.499 0.865 ( -0.087 1.771 -0.335) 1.805 0.944 ( 0.391 2.184 1.360) 2.603 0.989 ( -0.885 0.986 1.999) 2.398 1.048 ( -1.106 -2.165 -4.874) 5.446 1.097 ( -0.625 -0.219 -2.228) 2.324 1.149 ( -0.348 -0.697 -0.154) 0.794 1.178 ( 0.633 0.693 -2.588) 2.753 1.324 ( -1.920 -1.913 3.100) 4.118 1.396 ( -4.665 -1.525 -2.821) 5.661 1.447 ( -1.047 -1.751 2.497) 3.225 1.487 ( -1.447 -1.376 2.110) 2.905 1.544 ( 1.033 -3.120 -2.163) 3.935 1.618 ( -3.348 4.255 0.914) 5.491 1.695 ( 3.552 1.866 1.894) 4.437 1.742 ( 3.012 0.748 -0.889) 3.228 1.823 ( 6.164 5.461 -1.280) 8.334 1.846 ( 0.164 1.194 -0.332) 1.250 1.919 ( 0.774 1.560 2.300) 2.885 2.017 ( 3.732 4.241 1.410) 5.822 2.078 ( 2.259 1.083 16.133) 16.326 2.183 ( -0.083 0.054 13.250) 13.250 2.270 ( -0.607 -0.215 -0.464) 0.793 2.338 ( 1.373 1.229 2.757) 3.316 2.387 ( -2.098 -2.984 -4.673) 5.928 2.483 ( -0.675 -0.329 -2.023) 2.158 2.518 ( -2.377 -1.952 -2.552) 3.997 2.588 ( 0.799 1.531 -7.712) 7.903 2.694 ( -1.913 -1.573 -0.370) 2.504 2.766 ( -0.369 -1.921 -2.542) 3.207 2.792 ( 3.159 -3.216 -2.003) 4.933 2.822 ( 2.221 -1.918 -5.165) 5.940 2.990 ( -2.701 -4.615 0.045) 5.348 3.044 ( -2.774 -1.556 -4.897) 5.839 3.273 ( 0.049 -0.036 0.525) 0.529 3.313 ( -0.199 2.160 -2.053) 2.987 4.742 ( 1.939 0.744 -0.432) 2.122 4.761 ( 2.368 0.816 -0.596) 2.575 4.925 ( 1.418 4.371 -0.145) 4.598 4.958 ( 2.504 5.161 -1.852) 6.028 5.175 ( -0.615 -1.233 4.426) 4.635 5.197 ( -1.089 -2.371 1.034) 2.807 5.312 ( 2.336 -2.614 -0.159) 3.509 5.352 ( 4.098 -1.188 -3.423) 5.470 5.529 ( -3.877 3.001 3.145) 5.825 5.636 ( -3.300 2.893 -4.594) 6.353 5.789 ( -1.735 -0.014 4.202) 4.546 5.899 ( -2.855 0.324 -4.193) 5.083 ======================= Grid point 89 (31/72) ======================= q-point: ( 0.25 0.17 -0.75) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 1.908 0.525 -0.749) 2.116 0.556 ( 2.687 0.687 -0.533) 2.824 0.647 ( 0.872 3.346 -0.444) 3.486 0.653 ( 3.161 1.509 0.087) 3.504 0.735 ( 2.368 1.341 1.471) 3.093 0.742 ( 1.138 1.673 -1.604) 2.582 0.866 ( -0.384 2.075 0.377) 2.144 0.869 ( -0.671 1.542 -0.477) 1.747 0.907 ( -2.125 -2.145 -0.393) 3.045 0.967 ( -3.052 -0.396 -0.459) 3.112 1.058 ( 1.616 1.224 -0.714) 2.150 1.074 ( 1.429 2.383 0.158) 2.783 1.166 ( 1.288 -0.830 0.730) 1.698 1.174 ( 1.792 -0.607 -0.919) 2.104 1.303 ( -3.025 0.077 0.216) 3.033 1.308 ( -2.567 -0.295 -0.727) 2.685 1.406 ( -3.012 -1.035 -0.206) 3.191 1.525 ( -3.542 4.116 -0.169) 5.433 1.538 ( 2.838 -5.867 -0.273) 6.523 1.593 ( 3.750 -5.077 -0.021) 6.311 1.748 ( 1.126 -2.893 -0.198) 3.111 1.783 ( 2.500 0.381 -0.112) 2.532 1.860 ( 1.320 -0.044 -0.141) 1.328 1.886 ( 2.134 0.243 -0.257) 2.163 1.962 ( 4.162 3.920 -0.237) 5.722 2.103 ( 3.248 1.763 -0.183) 3.700 2.214 ( 1.563 -0.347 -0.862) 1.818 2.269 ( -0.549 -1.305 -1.393) 1.986 2.285 ( 0.130 0.216 0.280) 0.376 2.301 ( 0.883 0.351 0.202) 0.971 2.385 ( -1.518 -1.448 -1.824) 2.780 2.414 ( -2.485 -2.879 0.659) 3.859 2.478 ( -0.518 1.035 -0.452) 1.242 2.532 ( 2.318 4.744 0.018) 5.280 2.643 ( -2.363 -2.759 -0.039) 3.633 2.720 ( -1.504 0.712 -0.035) 1.665 2.821 ( 2.497 -1.337 0.022) 2.832 2.861 ( 0.084 0.573 -0.040) 0.580 2.935 ( -1.936 -1.604 -0.161) 2.520 2.963 ( -3.892 0.971 0.039) 4.011 3.275 ( 0.121 0.142 -0.120) 0.222 3.301 ( -0.231 0.857 -0.110) 0.895 4.780 ( 3.011 -1.766 -0.173) 3.495 4.799 ( 3.051 -2.000 -0.382) 3.669 4.944 ( 0.927 2.316 -0.367) 2.521 4.993 ( 2.079 3.268 -0.266) 3.882 5.175 ( 0.365 -0.736 -1.182) 1.439 5.196 ( 0.034 -1.128 0.006) 1.128 5.368 ( 2.395 -0.504 -0.673) 2.538 5.411 ( 4.013 -0.726 -0.240) 4.085 5.495 ( -1.969 1.669 2.077) 3.313 5.527 ( -4.324 3.858 -1.709) 6.042 5.773 ( -4.305 -0.278 1.499) 4.567 5.802 ( -4.193 0.603 -2.234) 4.789 ======================= Grid point 91 (32/72) ======================= q-point: ( 0.38 0.17 -0.75) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( -0.037 1.243 -0.607) 1.384 0.571 ( -0.637 1.354 0.288) 1.524 0.647 ( 3.441 1.938 -2.108) 4.477 0.707 ( 0.180 2.140 1.743) 2.766 0.754 ( 1.568 1.642 -0.411) 2.307 0.794 ( -0.151 1.208 3.420) 3.630 0.833 ( -0.578 0.284 -0.361) 0.739 0.862 ( -0.205 1.218 -1.488) 1.934 0.920 ( 1.665 -0.823 1.116) 2.166 0.946 ( 0.505 -1.017 1.059) 1.552 1.038 ( 0.643 0.186 -4.239) 4.292 1.074 ( -0.736 -1.595 -1.160) 2.105 1.193 ( 1.231 -0.195 -0.450) 1.325 1.218 ( 1.026 -0.531 1.176) 1.649 1.271 ( 0.674 1.186 0.151) 1.372 1.285 ( -0.687 -0.283 0.946) 1.202 1.363 ( -1.509 -0.330 -0.631) 1.669 1.441 ( -4.420 2.691 -1.403) 5.362 1.601 ( 4.678 -6.481 -0.846) 8.037 1.667 ( 2.750 -2.267 0.147) 3.567 1.762 ( 2.935 -6.356 -1.570) 7.174 1.809 ( 1.626 -2.210 -0.247) 2.755 1.872 ( 0.688 -2.918 -1.175) 3.220 1.910 ( -0.035 -1.409 1.581) 2.118 2.003 ( 1.492 -1.392 -3.321) 3.898 2.054 ( -0.838 -5.241 -7.662) 9.320 2.142 ( 0.117 -0.857 -14.045) 14.072 2.166 ( -1.230 -2.924 -9.812) 10.312 2.282 ( -1.363 -3.627 -1.104) 4.029 2.306 ( -1.990 -1.831 0.229) 2.713 2.350 ( 5.308 4.568 0.334) 7.010 2.460 ( -1.264 0.016 4.790) 4.954 2.519 ( 3.611 4.467 2.714) 6.353 2.602 ( 0.021 2.834 2.754) 3.952 2.651 ( 0.501 2.357 4.066) 4.726 2.732 ( -1.062 3.447 5.525) 6.598 2.793 ( -2.755 1.354 0.047) 3.070 2.867 ( -2.397 1.958 5.069) 5.939 2.919 ( -0.297 0.794 0.399) 0.937 2.946 ( -0.200 1.695 1.521) 2.287 3.279 ( 0.408 0.357 0.020) 0.542 3.296 ( -0.563 1.242 0.420) 1.427 4.831 ( 3.312 -3.249 -0.025) 4.639 4.856 ( 3.924 -4.204 0.344) 5.761 4.936 ( -1.319 -1.721 -0.335) 2.194 4.994 ( -1.965 -2.071 0.201) 2.862 5.159 ( 2.066 0.689 -5.105) 5.550 5.210 ( 1.298 3.439 -3.406) 5.011 5.335 ( -0.714 1.095 -1.497) 1.987 5.418 ( -2.977 4.719 -0.067) 5.580 5.507 ( 4.625 0.631 -0.523) 4.697 5.557 ( 1.788 -0.389 2.920) 3.446 5.699 ( -3.648 -0.893 -0.775) 3.835 5.723 ( -5.218 -0.178 1.743) 5.504 ======================= Grid point 92 (33/72) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 0.104 1.807 1.295) 2.226 0.569 ( 0.284 1.896 1.400) 2.374 0.701 ( -1.083 1.677 1.071) 2.266 0.702 ( 1.397 1.795 1.139) 2.544 0.778 ( 1.665 -0.627 -1.489) 2.320 0.784 ( -1.272 -0.613 -1.398) 1.987 0.833 ( -0.336 0.435 -0.579) 0.798 0.836 ( 0.647 0.536 -0.664) 1.071 0.951 ( -0.427 0.649 0.654) 1.015 0.953 ( 0.478 0.618 0.537) 0.948 1.048 ( 2.094 -1.443 0.736) 2.647 1.050 ( -1.622 -1.415 0.906) 2.335 1.209 ( -1.255 0.086 0.111) 1.263 1.213 ( 1.369 0.159 0.309) 1.412 1.286 ( -0.196 -0.141 -1.626) 1.644 1.291 ( 0.929 -0.161 -1.399) 1.688 1.371 ( 2.170 0.765 0.740) 2.417 1.373 ( -1.876 0.737 0.917) 2.214 1.637 ( 2.130 -2.953 -4.898) 6.103 1.642 ( -1.753 -2.877 -4.431) 5.566 1.798 ( 1.466 -4.925 -3.971) 6.494 1.805 ( -1.087 -4.909 -3.474) 6.111 1.887 ( 0.014 -5.714 -1.058) 5.812 1.890 ( 0.353 -5.795 -0.934) 5.880 1.951 ( 2.406 -2.419 -6.167) 7.048 1.960 ( -1.819 -2.650 -7.082) 7.777 2.050 ( -3.225 -6.020 -3.483) 7.667 2.052 ( 3.501 -5.872 -3.707) 7.777 2.283 ( -0.852 -2.371 0.488) 2.566 2.283 ( 1.074 -2.380 0.462) 2.651 2.435 ( 2.111 3.245 0.129) 3.874 2.440 ( -2.013 3.285 -0.011) 3.853 2.607 ( 1.284 3.698 2.160) 4.471 2.610 ( -1.050 3.799 2.018) 4.428 2.689 ( -1.770 3.614 -0.586) 4.067 2.692 ( 1.767 3.573 -0.664) 4.041 2.884 ( 2.566 2.266 7.283) 8.048 2.892 ( -1.990 1.806 6.956) 7.457 2.948 ( 1.588 2.149 2.145) 3.427 2.951 ( -1.480 2.302 2.886) 3.977 3.290 ( 0.469 1.884 0.217) 1.954 3.290 ( -0.333 1.890 0.215) 1.931 4.884 ( 2.331 -3.517 -0.013) 4.219 4.884 ( -1.831 -3.514 -0.010) 3.963 4.947 ( -0.130 -4.921 0.857) 4.997 4.947 ( 0.327 -4.912 0.851) 4.996 5.131 ( 2.003 0.971 -6.905) 7.255 5.133 ( -0.863 0.964 -6.865) 6.986 5.370 ( 0.164 4.132 0.927) 4.238 5.370 ( -0.574 4.135 0.923) 4.276 5.561 ( 0.159 1.241 -2.110) 2.452 5.561 ( 0.966 1.241 -2.115) 2.635 5.692 ( 1.903 -1.211 3.179) 3.898 5.692 ( -1.991 -1.211 3.169) 3.934 ======================= Grid point 94 (34/72) ======================= q-point: (-0.38 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( -4.982 0.950 -1.003) 5.170 0.566 ( -4.562 0.948 -2.337) 5.213 0.649 ( -1.478 -0.541 -0.266) 1.596 0.727 ( -0.561 1.253 -1.453) 1.999 0.751 ( 1.323 2.382 1.183) 2.970 0.797 ( 0.927 -1.057 -0.669) 1.557 0.837 ( 1.441 0.527 1.235) 1.970 0.872 ( 1.286 0.016 -0.839) 1.535 0.949 ( 0.034 0.322 -0.896) 0.952 0.982 ( 0.023 3.182 1.713) 3.614 1.030 ( -0.515 -0.401 4.278) 4.328 1.098 ( 0.040 -0.901 4.274) 4.368 1.175 ( -0.842 -0.496 -1.243) 1.581 1.245 ( -0.542 1.787 -1.782) 2.581 1.267 ( 1.752 -1.053 0.341) 2.072 1.280 ( 2.029 0.368 -2.354) 3.130 1.389 ( 0.292 -0.431 3.388) 3.428 1.428 ( 2.471 -1.335 -0.681) 2.890 1.539 ( -1.675 -4.591 -6.436) 8.082 1.572 ( 1.340 -1.915 -9.929) 10.200 1.681 ( -3.966 -4.295 -8.545) 10.353 1.754 ( -3.671 -4.310 1.298) 5.809 1.810 ( -3.551 -3.753 -3.865) 6.453 1.875 ( -1.058 -3.662 -0.568) 3.853 1.915 ( 0.649 -1.731 -1.210) 2.210 1.965 ( -2.171 -0.066 -0.080) 2.174 2.035 ( 1.503 -2.100 1.396) 2.935 2.090 ( 5.132 -8.685 -2.349) 10.358 2.282 ( 0.867 -4.069 0.180) 4.164 2.322 ( 2.218 -2.185 0.367) 3.135 2.352 ( -5.830 6.015 -0.190) 8.378 2.484 ( 2.203 1.004 -0.546) 2.482 2.562 ( -4.040 5.025 1.470) 6.613 2.648 ( 0.104 1.969 0.583) 2.056 2.668 ( 0.355 3.504 -0.188) 3.527 2.744 ( 4.197 0.159 -1.194) 4.367 2.906 ( -0.840 0.086 0.857) 1.204 2.937 ( -0.366 0.090 0.853) 0.933 2.996 ( 0.835 0.326 5.532) 5.604 3.047 ( 3.836 2.896 4.871) 6.843 3.279 ( -0.608 1.832 -0.290) 1.952 3.306 ( 1.007 4.346 0.079) 4.462 4.838 ( -2.813 -3.727 0.023) 4.669 4.881 ( -4.153 -5.333 0.990) 6.832 4.931 ( 1.792 -1.964 -0.782) 2.771 5.020 ( 1.990 -1.646 1.474) 2.973 5.061 ( 0.336 -0.654 -4.104) 4.169 5.103 ( 3.531 -1.286 -5.336) 6.526 5.324 ( -3.417 2.332 0.468) 4.164 5.414 ( 1.904 3.931 0.350) 4.382 5.498 ( -2.817 1.522 -1.749) 3.648 5.597 ( 4.080 1.822 -0.524) 4.499 5.683 ( -0.960 -0.806 0.109) 1.258 5.793 ( 5.046 -0.613 2.440) 5.638 ======================= Grid point 95 (35/72) ======================= q-point: (-0.25 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( -8.007 4.769 -1.341) 9.416 0.407 ( -9.128 1.765 -1.483) 9.415 0.661 ( 1.272 0.407 -0.589) 1.460 0.679 ( -3.378 2.193 0.280) 4.037 0.759 ( -5.374 6.974 -0.287) 8.810 0.825 ( 0.393 2.440 0.086) 2.473 0.828 ( 1.161 -1.711 -0.295) 2.089 0.878 ( 2.459 0.459 -0.101) 2.503 0.945 ( 0.413 -0.323 -0.042) 0.526 1.000 ( 0.891 2.063 -0.071) 2.248 1.071 ( -0.330 -1.769 -0.098) 1.802 1.126 ( -0.743 -1.104 -0.160) 1.341 1.174 ( 2.183 -1.088 -0.201) 2.447 1.269 ( 3.838 1.579 0.887) 4.243 1.275 ( 3.117 1.047 -2.191) 3.951 1.328 ( 2.673 0.105 -0.063) 2.676 1.393 ( -2.551 -6.379 -0.543) 6.891 1.429 ( 0.934 -1.328 -0.325) 1.656 1.475 ( -0.058 -2.068 -0.732) 2.195 1.560 ( 3.099 0.506 -0.106) 3.142 1.576 ( -0.612 -1.334 -1.255) 1.931 1.696 ( -4.750 -6.667 0.347) 8.194 1.708 ( -4.234 2.100 -0.554) 4.759 1.882 ( -3.161 -0.888 -1.349) 3.550 1.888 ( 1.098 -1.428 0.952) 2.037 1.915 ( -3.271 2.587 -0.105) 4.171 2.015 ( -3.139 3.845 -0.200) 4.968 2.134 ( -2.260 0.069 0.084) 2.262 2.286 ( 0.093 -0.340 0.210) 0.411 2.297 ( 0.512 -1.570 -0.370) 1.692 2.363 ( 2.341 -2.274 -0.134) 3.267 2.506 ( 1.266 -0.658 -0.175) 1.437 2.526 ( -1.042 1.868 -0.051) 2.139 2.653 ( 0.528 1.732 -0.059) 1.812 2.672 ( 0.053 3.179 -0.062) 3.180 2.778 ( 0.633 -2.389 0.038) 2.472 2.896 ( -2.914 -2.356 0.058) 3.748 2.939 ( 2.084 -2.493 -0.058) 3.250 3.055 ( 2.417 -2.970 -0.723) 3.897 3.142 ( 4.421 0.363 -0.400) 4.454 3.265 ( -0.787 0.782 -0.088) 1.113 3.330 ( 2.169 6.349 -0.090) 6.710 4.795 ( -2.516 -2.316 -0.066) 3.421 4.822 ( -3.399 -4.585 -0.271) 5.714 4.938 ( -0.038 1.397 -0.541) 1.499 5.029 ( 0.160 -0.248 -0.951) 0.995 5.042 ( 0.096 0.182 -0.909) 0.932 5.161 ( 5.872 -0.701 0.144) 5.916 5.270 ( -3.287 0.651 0.285) 3.363 5.435 ( -2.594 1.692 -0.736) 3.183 5.449 ( 1.444 2.516 0.139) 2.904 5.667 ( 4.245 0.717 -0.549) 4.340 5.679 ( 1.083 -0.388 -0.086) 1.153 5.890 ( 5.142 -0.095 -0.158) 5.146 ======================= Grid point 96 (36/72) ======================= q-point: (-0.12 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.301 ( -3.375 10.039 3.865) 11.274 0.329 ( -4.407 8.153 9.531) 13.294 0.599 ( -6.654 9.913 2.129) 12.128 0.640 ( -3.730 6.545 2.986) 8.103 0.721 ( 2.071 1.018 -2.140) 3.147 0.801 ( -0.227 0.135 -3.819) 3.828 0.839 ( -0.074 -0.181 -1.213) 1.229 0.900 ( 1.363 0.969 -2.441) 2.959 0.958 ( 0.182 0.948 -1.195) 1.536 1.002 ( 0.241 -0.509 -0.443) 0.717 1.047 ( -0.144 -2.460 -0.311) 2.484 1.130 ( 1.923 -3.122 0.273) 3.677 1.189 ( 0.807 -0.235 -2.262) 2.413 1.267 ( 2.637 -0.140 -6.252) 6.787 1.302 ( -0.033 -0.935 -2.923) 3.069 1.374 ( -1.118 -4.389 3.037) 5.453 1.403 ( 4.749 2.889 3.449) 6.541 1.451 ( 4.300 -1.269 -1.916) 4.876 1.556 ( 1.744 -0.380 2.759) 3.286 1.575 ( -1.075 0.680 4.765) 4.932 1.627 ( -0.596 1.255 8.648) 8.759 1.661 ( -0.789 -0.245 1.597) 1.798 1.689 ( 0.278 2.137 5.279) 5.702 1.801 ( -3.787 -0.257 1.183) 3.976 1.840 ( -5.583 5.051 -0.823) 7.574 1.923 ( 0.071 0.884 1.623) 1.850 1.970 ( -0.954 2.475 0.100) 2.654 2.043 ( -6.153 5.794 0.475) 8.464 2.294 ( 1.107 -0.385 -1.311) 1.758 2.319 ( 0.510 -1.139 -0.055) 1.249 2.389 ( 1.141 -2.052 1.290) 2.679 2.513 ( 0.762 -0.515 -1.220) 1.527 2.543 ( 2.035 -2.414 0.570) 3.208 2.657 ( 0.292 1.037 -1.099) 1.539 2.677 ( 0.356 2.428 0.942) 2.628 2.776 ( -1.381 -2.312 0.398) 2.722 2.812 ( -5.694 -2.531 -0.350) 6.241 2.981 ( 2.535 -6.346 -1.189) 6.936 3.047 ( 1.882 -5.441 -7.009) 9.071 3.176 ( 3.489 -1.353 -5.315) 6.500 3.257 ( -0.589 -0.388 0.771) 1.045 3.369 ( 3.311 5.445 -2.571) 6.871 4.754 ( -2.118 0.391 -0.312) 2.176 4.766 ( -2.337 -0.512 -1.057) 2.615 4.922 ( -0.753 3.947 -0.666) 4.073 5.015 ( -0.189 2.120 -3.220) 3.860 5.046 ( 0.168 0.302 2.700) 2.722 5.205 ( -0.169 -0.352 -1.771) 1.813 5.293 ( 3.506 -3.532 1.977) 5.355 5.393 ( -1.025 2.262 -0.277) 2.499 5.483 ( 1.902 1.647 1.251) 2.810 5.699 ( 0.671 -1.829 1.353) 2.372 5.720 ( 2.822 1.069 -1.307) 3.289 5.960 ( 4.898 0.450 -2.279) 5.421 ======================= Grid point 97 (37/72) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 0.210 6.354 1.355) 6.500 0.534 ( -0.137 5.064 4.168) 6.560 0.651 ( 0.263 -1.187 -2.681) 2.943 0.707 ( -0.255 4.326 1.407) 4.556 0.770 ( -0.228 -0.510 -4.768) 4.801 0.787 ( -0.385 2.045 0.764) 2.217 0.858 ( -0.048 2.229 1.125) 2.498 0.907 ( -0.062 0.125 -0.879) 0.890 0.949 ( -0.060 -0.280 0.257) 0.385 1.015 ( -0.148 -2.533 1.120) 2.774 1.050 ( -0.202 5.855 1.779) 6.123 1.085 ( -0.119 -0.458 -1.925) 1.982 1.125 ( -0.004 -2.736 -0.160) 2.741 1.240 ( -0.113 -1.976 1.936) 2.769 1.288 ( -0.092 3.019 -4.304) 5.258 1.331 ( -0.187 -2.632 3.462) 4.353 1.434 ( 0.052 -2.590 -3.297) 4.193 1.489 ( -0.066 -2.072 -2.195) 3.019 1.611 ( 0.143 4.518 4.481) 6.365 1.673 ( -0.150 0.671 -0.457) 0.826 1.702 ( -0.164 2.696 5.636) 6.250 1.775 ( -0.004 2.454 5.413) 5.943 1.813 ( 0.168 1.189 13.958) 14.010 1.899 ( 0.025 7.971 -0.885) 8.020 1.946 ( -0.145 4.279 9.080) 10.039 1.971 ( 0.295 4.795 -0.704) 4.855 2.043 ( 0.229 2.867 2.909) 4.091 2.074 ( -0.533 3.235 4.950) 5.937 2.286 ( -0.318 -0.585 0.386) 0.770 2.305 ( 0.172 -2.172 0.603) 2.260 2.391 ( -0.010 0.381 -0.373) 0.533 2.463 ( -0.030 -3.552 -0.267) 3.562 2.510 ( -0.041 -4.376 -0.945) 4.478 2.659 ( -0.142 0.302 -1.517) 1.553 2.671 ( -0.186 -3.779 -0.593) 3.829 2.725 ( -0.121 1.669 -1.379) 2.169 2.770 ( -0.017 0.520 -2.494) 2.548 2.837 ( -0.140 -2.837 -8.626) 9.082 2.881 ( -0.127 -5.391 0.943) 5.474 3.044 ( 0.099 -6.377 -7.157) 9.586 3.248 ( -0.083 -0.944 1.793) 2.028 3.411 ( -0.077 2.035 -4.969) 5.370 4.793 ( -0.499 4.320 0.530) 4.381 4.826 ( 0.474 5.996 -0.843) 6.074 4.968 ( -0.025 0.006 1.215) 1.215 5.026 ( -0.142 0.244 -0.331) 0.435 5.090 ( 0.075 -1.509 5.443) 5.649 5.163 ( 0.358 -3.105 -0.434) 3.156 5.222 ( -0.057 -0.861 -1.537) 1.763 5.354 ( -0.639 -1.180 -4.692) 4.880 5.585 ( -0.595 2.904 5.036) 5.843 5.690 ( -0.459 -2.188 4.445) 4.976 5.780 ( -0.291 2.383 2.283) 3.313 5.961 ( -0.000 -0.646 -2.628) 2.706 ======================= Grid point 98 (38/72) ======================= q-point: ( 0.12 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 0.408 2.861 1.722) 3.364 0.564 ( 0.089 0.229 0.270) 0.365 0.638 ( 1.028 2.267 0.855) 2.632 0.719 ( 2.036 1.890 -3.739) 4.658 0.749 ( 0.846 2.614 0.208) 2.755 0.788 ( 0.065 2.641 0.236) 2.652 0.865 ( -0.255 0.769 0.909) 1.218 0.893 ( -0.112 0.440 -0.351) 0.574 0.951 ( -0.846 -0.882 -0.663) 1.390 0.998 ( -0.845 -1.775 -1.327) 2.372 1.064 ( -0.810 1.973 2.660) 3.409 1.090 ( -1.457 0.729 1.645) 2.315 1.130 ( 1.081 0.817 1.383) 1.936 1.222 ( -0.519 2.666 -4.301) 5.087 1.283 ( 0.142 -1.898 2.977) 3.534 1.361 ( -1.238 -2.199 -1.840) 3.123 1.378 ( -1.316 -2.902 3.624) 4.826 1.463 ( 0.385 -2.761 -3.372) 4.376 1.563 ( -7.473 5.420 0.759) 9.263 1.693 ( 0.947 1.166 0.376) 1.548 1.746 ( -4.886 3.533 2.862) 6.674 1.777 ( 1.137 2.970 2.333) 3.944 1.868 ( -2.887 2.379 0.747) 3.814 1.906 ( -0.987 2.546 -0.847) 2.859 1.990 ( 2.918 4.227 3.691) 6.325 2.047 ( -1.574 -0.373 8.342) 8.497 2.111 ( 1.247 -0.257 5.853) 5.989 2.181 ( -1.009 -0.282 13.464) 13.504 2.287 ( 1.043 1.540 0.207) 1.871 2.312 ( -1.255 -1.188 1.044) 2.019 2.362 ( -1.521 0.013 -1.209) 1.943 2.454 ( -0.429 -3.431 -3.047) 4.609 2.487 ( 1.048 -0.576 -0.042) 1.196 2.626 ( 0.412 1.375 -3.488) 3.772 2.661 ( 0.896 -1.240 -9.915) 10.032 2.725 ( 1.371 -0.889 0.361) 1.673 2.746 ( 2.545 -2.092 -2.132) 3.924 2.792 ( 3.641 -1.527 -3.130) 5.039 2.898 ( -0.154 -3.110 1.206) 3.339 2.984 ( 0.706 -4.205 -4.012) 5.854 3.271 ( 0.027 -0.226 2.337) 2.348 3.352 ( -0.414 1.658 -4.590) 4.898 4.783 ( -1.096 3.544 0.341) 3.726 4.813 ( -1.106 4.388 -0.264) 4.533 4.966 ( -2.111 -1.854 1.077) 3.009 5.015 ( -0.600 -0.703 -0.751) 1.190 5.139 ( 0.293 -0.936 3.938) 4.059 5.187 ( 1.576 2.024 -0.342) 2.587 5.244 ( 3.442 -3.062 3.132) 5.571 5.326 ( 3.277 -1.936 -4.614) 5.981 5.601 ( -3.440 3.920 3.802) 6.454 5.688 ( -2.501 1.457 -0.883) 3.026 5.794 ( -3.027 0.917 4.753) 5.709 5.898 ( -3.527 -0.435 -2.755) 4.497 ======================= Grid point 99 (39/72) ======================= q-point: ( 0.25 0.33 -0.75) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 0.836 0.316 -0.114) 0.901 0.569 ( 1.231 0.328 0.139) 1.281 0.695 ( 3.033 2.809 -0.204) 4.138 0.721 ( 1.912 2.442 0.552) 3.150 0.771 ( 1.516 2.801 0.519) 3.227 0.791 ( -0.275 2.720 0.477) 2.775 0.870 ( -1.045 -0.114 0.168) 1.065 0.897 ( 0.070 0.087 0.313) 0.332 0.902 ( -2.043 0.918 -0.324) 2.263 0.971 ( -2.635 0.612 0.104) 2.707 1.064 ( -1.180 -0.441 0.294) 1.293 1.081 ( -0.439 -1.408 0.142) 1.482 1.168 ( 0.756 0.904 0.551) 1.301 1.184 ( -0.139 1.451 -0.386) 1.508 1.300 ( -0.595 -0.147 0.221) 0.652 1.306 ( -2.160 -0.050 0.051) 2.161 1.412 ( -1.076 -0.913 0.341) 1.452 1.450 ( -4.019 0.521 -0.973) 4.168 1.463 ( 2.889 -4.912 1.114) 5.807 1.637 ( -7.245 5.882 0.080) 9.332 1.701 ( -1.807 -3.140 0.173) 3.627 1.811 ( 0.303 1.894 0.133) 1.923 1.856 ( -0.516 -0.287 0.073) 0.595 1.885 ( -0.218 -0.078 0.024) 0.233 2.000 ( -5.218 -5.813 0.095) 7.812 2.009 ( -4.404 -4.797 -0.123) 6.513 2.213 ( -0.282 -1.170 -1.963) 2.303 2.219 ( 1.052 0.231 1.562) 1.897 2.309 ( 0.799 0.052 -0.626) 1.016 2.344 ( 1.198 2.492 0.197) 2.772 2.366 ( -0.496 -0.152 -2.134) 2.197 2.376 ( -1.257 -0.070 2.232) 2.562 2.523 ( 2.423 2.961 -0.044) 3.826 2.601 ( 1.307 -1.150 0.561) 1.829 2.639 ( 3.479 4.862 0.148) 5.980 2.741 ( 0.993 1.523 0.248) 1.835 2.794 ( 3.882 -1.190 0.219) 4.066 2.822 ( 0.540 -4.127 0.074) 4.163 2.925 ( 2.943 0.686 0.161) 3.026 2.972 ( -0.150 -0.351 0.159) 0.413 3.290 ( -0.164 1.229 0.083) 1.243 3.314 ( -0.245 0.412 0.138) 0.498 4.773 ( -0.296 1.245 0.220) 1.298 4.794 ( -0.703 1.534 0.001) 1.688 4.927 ( -3.382 -3.814 0.514) 5.123 4.974 ( -3.478 -4.672 -0.334) 5.834 5.198 ( 3.377 3.246 -3.777) 6.017 5.223 ( 3.723 3.643 3.711) 6.396 5.341 ( 4.414 -2.355 -4.345) 6.626 5.374 ( 4.716 -2.716 5.396) 7.664 5.559 ( -4.319 4.290 1.061) 6.180 5.614 ( -4.700 4.036 -0.365) 6.206 5.761 ( -5.444 -0.721 1.559) 5.709 5.803 ( -5.321 -0.751 -0.912) 5.450 ======================= Grid point 101 (40/72) ======================= q-point: ( 0.38 0.33 -0.75) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 0.755 0.976 0.829) 1.487 0.591 ( 0.896 0.730 0.550) 1.280 0.718 ( 3.252 4.368 -2.398) 5.950 0.762 ( 0.573 2.683 0.364) 2.767 0.785 ( -0.144 1.441 0.442) 1.515 0.821 ( -0.989 2.100 1.697) 2.876 0.842 ( -0.190 0.423 -0.528) 0.703 0.874 ( 0.486 0.245 -0.733) 0.913 0.925 ( -0.318 -0.306 2.838) 2.872 0.937 ( -0.741 1.418 2.056) 2.605 1.019 ( -2.515 -0.894 -2.784) 3.857 1.059 ( -2.827 -1.109 0.569) 3.089 1.184 ( 1.720 -0.314 -0.372) 1.788 1.202 ( 0.348 -0.844 1.454) 1.717 1.273 ( -0.929 0.216 0.631) 1.144 1.294 ( -1.015 0.092 0.433) 1.107 1.378 ( -0.364 1.623 -0.757) 1.827 1.442 ( 2.810 -5.647 -2.492) 6.782 1.504 ( -3.329 0.270 -0.256) 3.350 1.568 ( 2.254 -4.440 1.590) 5.226 1.645 ( -4.115 -6.526 -1.156) 7.801 1.782 ( -3.650 -3.290 -1.205) 5.059 1.817 ( -2.559 -2.849 -2.801) 4.745 1.859 ( -4.078 -4.781 -1.964) 6.584 1.926 ( -0.191 -2.033 -0.475) 2.096 1.945 ( -1.864 -3.684 0.322) 4.141 2.124 ( 1.325 -0.301 -14.711) 14.774 2.169 ( -0.914 0.829 -15.736) 15.785 2.247 ( 1.134 0.918 -0.673) 1.607 2.294 ( -1.328 -0.207 -0.462) 1.421 2.417 ( 2.350 2.110 3.378) 4.625 2.459 ( -0.367 -0.317 5.259) 5.282 2.585 ( 2.362 1.897 3.207) 4.412 2.632 ( -0.700 0.889 3.621) 3.793 2.718 ( 2.085 3.225 1.812) 4.246 2.787 ( -0.553 0.473 0.646) 0.973 2.820 ( 3.338 2.806 3.633) 5.676 2.881 ( 2.242 0.064 3.900) 4.499 2.954 ( 0.987 1.993 -0.520) 2.284 2.991 ( -0.350 2.214 3.454) 4.118 3.290 ( 1.045 0.716 0.473) 1.352 3.332 ( -1.101 2.170 3.595) 4.341 4.784 ( 1.252 -1.358 0.321) 1.875 4.796 ( 1.006 -1.533 0.103) 1.836 4.874 ( -3.439 -4.029 0.083) 5.298 4.907 ( -4.389 -5.561 0.390) 7.095 5.197 ( 3.496 2.706 -7.182) 8.434 5.266 ( 0.765 1.304 -8.140) 8.280 5.375 ( 3.832 2.952 2.163) 5.298 5.499 ( 1.651 0.682 3.479) 3.911 5.518 ( 0.311 2.120 -0.808) 2.290 5.566 ( -1.998 2.050 4.469) 5.307 5.676 ( -4.954 -1.341 0.168) 5.134 5.708 ( -6.364 -1.407 1.573) 6.705 ======================= Grid point 102 (41/72) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( -0.026 1.422 1.205) 1.864 0.603 ( -0.448 1.301 1.359) 1.934 0.748 ( -1.567 1.264 -3.246) 3.820 0.756 ( 1.264 1.736 -2.452) 3.259 0.781 ( 0.280 2.264 0.746) 2.400 0.782 ( -0.675 2.147 0.943) 2.440 0.845 ( 0.708 1.030 -0.950) 1.570 0.851 ( -1.120 1.110 -1.092) 1.918 0.965 ( 0.912 0.742 1.793) 2.144 0.967 ( -0.990 0.834 1.595) 2.054 1.012 ( 1.009 -2.225 2.926) 3.811 1.015 ( -1.125 -2.143 3.059) 3.901 1.208 ( -1.009 -0.120 0.805) 1.297 1.211 ( 0.792 -0.234 1.039) 1.327 1.280 ( 0.138 -0.221 -0.285) 0.386 1.284 ( 0.100 -0.194 -0.025) 0.220 1.395 ( 0.845 0.815 -1.630) 2.009 1.397 ( -0.936 0.966 -1.644) 2.124 1.515 ( 3.590 -8.232 -2.096) 9.222 1.519 ( -4.015 -8.456 -2.027) 9.578 1.671 ( -4.688 -6.960 -1.746) 8.572 1.677 ( 4.639 -7.261 -1.454) 8.738 1.757 ( 1.434 -4.756 -5.836) 7.664 1.761 ( -1.522 -4.723 -5.938) 7.738 1.921 ( 1.031 -0.835 -4.350) 4.548 1.923 ( -0.943 -0.986 -4.186) 4.403 2.007 ( -0.202 -0.013 -5.852) 5.855 2.010 ( 0.204 -0.079 -6.669) 6.672 2.272 ( -0.856 0.516 0.329) 1.052 2.272 ( 0.763 0.499 0.291) 0.957 2.470 ( 0.705 0.824 0.895) 1.406 2.473 ( -0.729 0.678 0.845) 1.306 2.650 ( 0.975 1.091 3.130) 3.455 2.654 ( -1.249 1.069 2.942) 3.370 2.747 ( -0.241 1.837 -1.292) 2.259 2.750 ( -0.067 1.871 -1.264) 2.260 2.923 ( 1.708 1.415 3.061) 3.780 2.924 ( -1.787 1.282 3.007) 3.725 3.008 ( 0.935 3.245 4.809) 5.876 3.011 ( -0.940 3.134 5.217) 6.158 3.341 ( -0.739 2.948 3.178) 4.398 3.342 ( 0.583 2.937 3.176) 4.365 4.813 ( 0.898 -3.201 0.266) 3.335 4.813 ( -1.290 -3.204 0.259) 3.464 4.849 ( -1.212 -4.456 0.506) 4.646 4.849 ( 1.304 -4.457 0.499) 4.671 5.148 ( 1.148 0.720 -9.050) 9.151 5.149 ( -0.915 0.682 -9.026) 9.098 5.455 ( 1.133 4.083 0.760) 4.305 5.455 ( -2.346 4.082 0.748) 4.767 5.577 ( 0.431 0.137 -0.164) 0.481 5.577 ( -0.520 0.136 -0.171) 0.564 5.666 ( 0.963 -1.176 4.482) 4.733 5.666 ( -1.429 -1.182 4.474) 4.843 ======================= Grid point 104 (42/72) ======================= q-point: (-0.38 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( -3.983 2.031 -0.606) 4.512 0.597 ( -2.986 2.282 -0.076) 3.759 0.668 ( -1.245 2.308 -2.070) 3.341 0.738 ( 1.643 -0.633 -1.505) 2.316 0.780 ( -1.182 0.707 0.021) 1.378 0.810 ( 0.157 2.504 1.148) 2.759 0.842 ( 0.965 -0.058 -0.158) 0.980 0.874 ( 1.270 0.105 0.272) 1.303 0.958 ( 0.420 0.920 -0.355) 1.072 1.013 ( 1.816 0.294 3.600) 4.043 1.046 ( 0.355 0.836 5.016) 5.098 1.078 ( -0.134 -1.252 3.469) 3.690 1.172 ( -1.870 0.390 -1.048) 2.179 1.246 ( 0.595 -0.644 1.488) 1.727 1.264 ( -0.580 0.038 -1.115) 1.258 1.302 ( 2.864 1.992 -0.251) 3.498 1.356 ( -2.662 -5.835 -2.804) 7.000 1.379 ( 0.074 -0.323 0.507) 0.605 1.465 ( 1.738 -0.873 -4.452) 4.858 1.536 ( 2.861 -1.701 -5.027) 6.029 1.596 ( -0.614 -4.477 -6.221) 7.689 1.633 ( -0.852 -4.259 -2.695) 5.111 1.744 ( 4.729 -7.231 -3.560) 9.344 1.811 ( 4.380 -6.501 0.102) 7.840 1.847 ( 0.543 -2.230 -2.842) 3.653 1.912 ( 3.490 -2.744 -2.697) 5.195 1.973 ( -1.343 0.196 -0.237) 1.378 2.011 ( 1.933 -2.461 0.072) 3.130 2.245 ( -1.598 0.878 0.153) 1.830 2.302 ( 1.560 -0.553 0.490) 1.726 2.438 ( -3.221 2.743 0.041) 4.230 2.488 ( 0.199 -0.360 -0.077) 0.418 2.636 ( -4.013 2.395 1.288) 4.847 2.680 ( -0.500 1.454 1.942) 2.477 2.728 ( 0.170 0.892 -0.233) 0.937 2.747 ( 0.801 1.095 -1.607) 2.103 2.908 ( -2.352 0.219 0.852) 2.511 2.943 ( -1.265 0.415 0.655) 1.483 3.017 ( -3.083 1.697 4.954) 6.077 3.099 ( 1.268 2.018 4.129) 4.767 3.315 ( -3.472 1.725 1.259) 4.077 3.415 ( 1.883 5.594 2.938) 6.593 4.784 ( -1.203 -1.492 0.282) 1.938 4.801 ( -1.867 -2.321 0.246) 2.989 4.863 ( 2.989 -4.244 -0.171) 5.194 4.936 ( 5.192 -5.984 1.779) 8.120 5.055 ( -0.659 0.037 -4.654) 4.701 5.075 ( 0.709 -1.115 -6.901) 7.027 5.399 ( -4.401 4.327 1.246) 6.296 5.475 ( 0.020 1.810 0.404) 1.855 5.540 ( -1.894 2.509 0.021) 3.144 5.617 ( 2.787 -0.211 -0.088) 2.797 5.677 ( -0.599 0.776 1.833) 2.079 5.767 ( 4.749 -2.060 2.265) 5.650 ======================= Grid point 105 (43/72) ======================= q-point: (-0.25 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( -2.575 5.827 -0.084) 6.371 0.522 ( -3.931 6.719 0.435) 7.796 0.669 ( 0.670 1.317 -0.061) 1.479 0.730 ( -2.082 2.661 0.259) 3.389 0.786 ( 0.781 -2.565 0.932) 2.838 0.813 ( -0.229 1.057 0.043) 1.083 0.861 ( 1.718 -2.226 0.197) 2.819 0.876 ( 0.050 -0.283 -0.086) 0.300 0.973 ( -0.113 2.364 0.086) 2.368 1.033 ( -2.411 -0.445 0.164) 2.457 1.079 ( 0.826 3.872 0.136) 3.962 1.127 ( -1.580 1.291 0.747) 2.172 1.149 ( 2.653 -0.772 -0.197) 2.770 1.226 ( -1.923 -5.029 -0.127) 5.385 1.276 ( 1.487 -0.169 0.126) 1.502 1.336 ( 1.590 0.642 -0.727) 1.863 1.354 ( 2.875 0.593 0.328) 2.954 1.391 ( 1.689 -1.012 0.306) 1.992 1.450 ( 3.137 -0.623 0.052) 3.199 1.565 ( 1.700 0.267 -0.887) 1.936 1.568 ( 1.699 0.101 0.595) 1.803 1.620 ( 3.144 1.336 0.278) 3.427 1.752 ( -1.190 1.092 0.171) 1.625 1.859 ( -0.794 -2.099 -1.540) 2.722 1.863 ( 2.689 -2.138 1.702) 3.834 1.942 ( -1.582 0.580 0.051) 1.686 1.992 ( 7.027 -8.753 0.283) 11.228 2.056 ( 2.064 -2.105 -0.037) 2.948 2.243 ( 1.906 -1.078 0.072) 2.191 2.335 ( 2.265 -1.020 0.029) 2.485 2.370 ( -5.054 4.807 0.139) 6.976 2.483 ( -0.631 -1.575 0.106) 1.700 2.561 ( -5.582 1.554 0.062) 5.795 2.681 ( -0.543 1.159 0.197) 1.295 2.726 ( -0.346 -2.210 0.188) 2.244 2.753 ( 0.220 4.250 0.431) 4.277 2.871 ( -3.178 -0.611 0.138) 3.239 2.907 ( -3.142 -0.725 0.181) 3.230 3.006 ( -1.732 -1.682 -0.191) 2.422 3.133 ( 0.433 -1.032 -0.217) 1.140 3.268 ( -2.736 -0.176 0.152) 2.746 3.455 ( 0.969 5.498 0.091) 5.583 4.780 ( 0.081 0.856 0.410) 0.953 4.792 ( 0.793 1.378 -0.191) 1.601 4.909 ( 2.497 -3.777 0.265) 4.535 5.022 ( -0.306 -0.409 0.240) 0.565 5.029 ( 0.279 -1.383 -0.688) 1.570 5.052 ( 5.718 -7.674 -0.046) 9.570 5.336 ( -4.757 4.868 0.758) 6.849 5.484 ( -0.116 1.100 0.685) 1.301 5.506 ( -2.324 3.929 0.149) 4.567 5.637 ( -0.262 -2.342 0.830) 2.499 5.707 ( 2.464 1.824 0.294) 3.080 5.864 ( 5.717 -2.223 0.032) 6.134 ======================= Grid point 106 (44/72) ======================= q-point: (-0.12 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( -0.437 7.872 2.353) 8.227 0.506 ( -1.339 8.739 3.429) 9.483 0.665 ( 0.497 0.167 -1.859) 1.932 0.711 ( -1.565 3.296 1.592) 3.981 0.787 ( -0.551 -0.796 -0.181) 0.985 0.817 ( 0.570 1.908 -0.391) 2.030 0.859 ( -1.114 0.137 -1.685) 2.025 0.903 ( 1.002 -1.966 0.850) 2.364 0.963 ( -0.248 -0.444 -0.043) 0.511 0.991 ( -1.409 -0.612 0.647) 1.667 1.064 ( -1.114 5.315 -1.425) 5.614 1.099 ( -0.106 1.063 -0.903) 1.398 1.155 ( -0.253 -2.825 -3.478) 4.487 1.232 ( 0.720 -2.222 1.213) 2.632 1.282 ( -0.036 -1.653 0.591) 1.756 1.328 ( 1.720 0.399 -2.884) 3.382 1.424 ( 4.426 -0.968 -3.271) 5.588 1.485 ( 3.640 1.828 8.441) 9.373 1.523 ( -0.347 -0.429 -1.222) 1.341 1.586 ( 2.344 0.353 10.367) 10.634 1.657 ( 0.913 2.877 6.454) 7.125 1.711 ( 2.557 4.356 1.765) 5.351 1.744 ( -0.107 1.934 0.300) 1.960 1.818 ( -0.659 2.283 4.715) 5.281 1.919 ( 0.230 2.881 0.037) 2.890 1.942 ( 1.289 1.387 3.082) 3.618 2.039 ( -1.245 2.578 -1.348) 3.165 2.086 ( 0.505 -2.647 1.298) 2.991 2.288 ( 1.363 -1.211 0.095) 1.826 2.298 ( -2.307 2.173 0.494) 3.207 2.378 ( 2.216 0.109 -0.309) 2.240 2.473 ( -0.507 -3.573 0.361) 3.626 2.495 ( -0.886 -2.417 -0.399) 2.605 2.673 ( -0.318 0.598 -0.605) 0.908 2.713 ( -2.014 -2.825 0.253) 3.478 2.750 ( -0.732 3.846 -0.831) 4.002 2.804 ( -3.700 0.709 -0.113) 3.769 2.870 ( -1.905 -3.894 1.017) 4.452 2.949 ( -0.953 -3.971 -6.278) 7.490 3.111 ( 0.356 -4.587 -4.993) 6.789 3.241 ( -1.108 -1.021 0.897) 1.754 3.452 ( 0.693 3.152 -3.155) 4.513 4.789 ( 0.266 3.141 0.405) 3.178 4.813 ( 1.950 4.929 -0.764) 5.355 4.947 ( 1.239 -1.890 0.918) 2.439 5.020 ( 0.324 -0.636 0.245) 0.755 5.045 ( -0.247 -0.969 3.161) 3.315 5.143 ( 3.718 -7.816 0.055) 8.656 5.264 ( -3.710 4.156 -0.633) 5.607 5.432 ( -2.333 0.548 -3.805) 4.496 5.528 ( 0.370 2.880 4.482) 5.340 5.650 ( -1.305 -2.969 4.338) 5.416 5.749 ( 2.188 1.594 0.343) 2.729 5.945 ( 4.469 -1.332 -1.372) 4.861 ======================= Grid point 107 (45/72) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( -0.109 0.000 -2.564) 2.567 0.601 ( -0.336 -0.000 0.109) 0.354 0.639 ( 0.062 0.000 -0.764) 0.766 0.737 ( -0.273 0.000 -2.805) 2.818 0.797 ( -0.543 -0.000 1.802) 1.882 0.799 ( -0.308 0.000 0.886) 0.938 0.869 ( -0.164 0.000 2.482) 2.488 0.886 ( -0.203 -0.000 -0.225) 0.303 0.944 ( -0.265 0.000 -1.251) 1.279 0.983 ( -0.326 0.000 4.526) 4.538 1.067 ( -0.262 0.000 -2.558) 2.571 1.080 ( -0.040 0.000 -0.047) 0.062 1.190 ( -0.261 -0.000 2.814) 2.826 1.193 ( -0.255 0.000 -0.369) 0.449 1.305 ( -0.270 -0.000 3.955) 3.964 1.327 ( -0.169 0.000 -3.702) 3.705 1.399 ( -0.167 0.000 -4.097) 4.101 1.466 ( -0.153 0.000 -2.092) 2.098 1.660 ( -0.110 0.000 5.363) 5.365 1.675 ( -0.092 0.000 1.005) 1.010 1.720 ( -0.137 0.000 6.057) 6.059 1.803 ( -0.009 0.000 9.313) 9.313 1.835 ( -0.004 0.000 7.594) 7.594 1.981 ( -0.197 0.000 7.150) 7.152 2.000 ( -0.165 -0.000 -0.400) 0.433 2.029 ( -0.225 0.000 7.557) 7.560 2.099 ( -0.241 0.000 2.993) 3.003 2.120 ( -0.101 0.000 0.278) 0.296 2.285 ( -0.073 0.000 0.553) 0.558 2.288 ( -0.093 0.000 1.022) 1.027 2.400 ( -0.118 0.000 -0.586) 0.598 2.406 ( -0.134 -0.000 0.675) 0.688 2.413 ( -0.119 -0.000 -1.377) 1.382 2.627 ( -0.108 0.000 -1.231) 1.235 2.663 ( -0.398 0.000 -0.752) 0.851 2.732 ( -0.179 0.000 -1.978) 1.986 2.790 ( -0.091 -0.000 -10.427) 10.427 2.806 ( -0.175 0.000 -0.144) 0.227 2.865 ( -0.370 0.000 1.479) 1.525 2.946 ( 0.033 0.000 -8.009) 8.009 3.237 ( -0.161 0.000 2.285) 2.290 3.432 ( -0.153 0.000 -5.115) 5.118 4.874 ( -0.747 0.000 1.507) 1.682 4.909 ( -0.536 0.000 0.984) 1.120 4.956 ( -0.151 0.000 -0.881) 0.894 4.979 ( 0.797 -0.000 -1.759) 1.931 5.069 ( -0.097 0.000 4.935) 4.936 5.100 ( 0.491 -0.000 4.923) 4.948 5.267 ( -0.796 -0.000 -2.199) 2.338 5.326 ( -0.758 0.000 -5.935) 5.983 5.631 ( -1.153 0.000 5.674) 5.790 5.651 ( -0.358 0.000 6.607) 6.617 5.807 ( -0.506 0.000 3.235) 3.274 5.953 ( -0.123 0.000 -1.949) 1.953 ======================= Grid point 109 (46/72) ======================= q-point: ( 0.12 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( -0.405 -0.000 0.563) 0.694 0.579 ( -0.252 -0.000 -2.227) 2.241 0.668 ( 2.264 -0.000 1.711) 2.838 0.721 ( 1.718 -0.000 -2.851) 3.329 0.801 ( 0.001 0.000 0.265) 0.265 0.802 ( -0.064 -0.000 0.328) 0.334 0.883 ( -0.990 0.000 1.620) 1.898 0.894 ( 0.418 -0.000 1.078) 1.156 0.937 ( 0.206 0.000 0.627) 0.660 0.976 ( -1.680 -0.000 -1.678) 2.374 1.071 ( -0.666 0.000 1.980) 2.089 1.080 ( -1.024 0.000 1.294) 1.650 1.186 ( -0.730 -0.000 1.132) 1.347 1.229 ( -0.712 0.000 0.677) 0.983 1.278 ( 0.140 0.000 -0.629) 0.644 1.332 ( -0.027 0.000 -1.550) 1.550 1.347 ( -2.057 -0.000 3.216) 3.818 1.433 ( -0.375 -0.000 -3.357) 3.378 1.661 ( -3.031 -0.000 0.776) 3.129 1.667 ( -2.447 0.000 -0.452) 2.488 1.782 ( 0.045 -0.000 4.645) 4.645 1.818 ( -2.273 -0.000 1.568) 2.761 1.939 ( -3.149 -0.000 3.906) 5.017 1.950 ( -4.438 0.000 0.646) 4.484 1.998 ( -5.802 0.000 1.534) 6.001 2.022 ( -8.746 -0.000 -0.060) 8.746 2.081 ( -1.761 0.000 13.536) 13.650 2.181 ( 0.774 0.000 12.852) 12.875 2.306 ( -1.870 0.000 -0.466) 1.927 2.324 ( -1.088 -0.000 0.258) 1.118 2.374 ( 1.933 -0.000 1.069) 2.209 2.404 ( 2.665 0.000 -1.143) 2.900 2.471 ( 5.195 0.000 0.141) 5.197 2.631 ( 1.428 0.000 -7.986) 8.112 2.661 ( 1.325 -0.000 -0.059) 1.327 2.700 ( 4.604 0.000 -6.217) 7.736 2.731 ( 1.533 0.000 -1.423) 2.091 2.781 ( 1.344 0.000 -5.051) 5.227 2.891 ( 1.651 0.000 1.559) 2.270 2.917 ( 3.011 0.000 -2.543) 3.942 3.268 ( 0.114 0.000 3.395) 3.397 3.369 ( -0.202 0.000 -5.595) 5.599 4.864 ( -2.453 0.000 1.368) 2.809 4.878 ( -3.804 -0.000 0.528) 3.840 4.914 ( -3.604 0.000 0.279) 3.615 4.948 ( -2.084 -0.000 -1.513) 2.575 5.154 ( 2.592 -0.000 6.681) 7.166 5.186 ( 2.958 0.000 5.914) 6.612 5.263 ( 3.448 -0.000 -2.964) 4.547 5.277 ( 2.116 0.000 -5.425) 5.823 5.655 ( -2.716 -0.000 3.760) 4.638 5.686 ( -2.029 0.000 2.563) 3.269 5.813 ( -3.664 0.000 3.722) 5.223 5.890 ( -4.349 0.000 -2.197) 4.873 ======================= Grid point 111 (47/72) ======================= q-point: ( 0.25 -0.50 -0.75) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 0.957 -0.000 -1.276) 1.595 0.570 ( 0.726 -0.000 1.796) 1.937 0.732 ( 2.302 0.000 2.308) 3.260 0.732 ( 2.580 -0.000 -1.194) 2.843 0.813 ( 1.119 0.000 0.503) 1.227 0.815 ( 1.012 -0.000 0.757) 1.264 0.880 ( -1.268 0.000 1.637) 2.070 0.886 ( -1.317 -0.000 -1.468) 1.973 0.946 ( -0.957 0.000 0.367) 1.025 0.947 ( -0.590 -0.000 0.365) 0.694 1.056 ( -2.297 0.000 0.694) 2.399 1.061 ( -2.225 -0.000 -0.059) 2.226 1.191 ( -0.728 -0.000 1.393) 1.572 1.192 ( -0.692 0.000 -0.936) 1.164 1.301 ( -0.938 0.000 1.148) 1.482 1.302 ( -1.001 0.000 -0.458) 1.101 1.393 ( 0.979 -0.000 4.277) 4.387 1.393 ( 0.958 0.000 -3.563) 3.689 1.581 ( -6.941 -0.000 -0.230) 6.945 1.585 ( -6.921 0.000 0.852) 6.973 1.764 ( -6.302 -0.000 -1.085) 6.394 1.768 ( -6.576 0.000 1.655) 6.781 1.891 ( -4.461 -0.000 0.006) 4.461 1.894 ( -4.406 0.000 0.922) 4.501 1.905 ( -1.940 0.000 -0.482) 1.998 1.909 ( -2.207 -0.000 0.155) 2.213 2.222 ( 1.227 0.000 -7.203) 7.306 2.226 ( 1.216 -0.000 7.027) 7.131 2.323 ( -0.137 0.000 -1.472) 1.478 2.324 ( -0.119 -0.000 1.111) 1.117 2.385 ( -0.417 0.000 0.674) 0.792 2.386 ( -0.495 -0.000 -0.091) 0.503 2.571 ( 2.448 -0.000 -4.297) 4.945 2.571 ( 2.384 0.000 5.622) 6.107 2.730 ( 3.720 -0.000 3.443) 5.068 2.732 ( 3.739 0.000 -2.942) 4.758 2.773 ( 3.060 0.000 -2.044) 3.679 2.773 ( 3.008 -0.000 2.415) 3.857 2.950 ( 2.932 0.000 -1.324) 3.217 2.950 ( 2.925 -0.000 1.948) 3.515 3.311 ( -0.072 0.000 -4.023) 4.024 3.312 ( -0.080 -0.000 4.481) 4.482 4.819 ( -3.475 0.000 0.286) 3.487 4.827 ( -3.182 -0.000 0.834) 3.290 4.865 ( -3.185 0.000 0.882) 3.305 4.888 ( -3.328 -0.000 -1.026) 3.483 5.259 ( 3.608 0.000 -5.904) 6.919 5.283 ( 4.017 -0.000 2.906) 4.958 5.295 ( 4.516 -0.000 -0.914) 4.608 5.325 ( 4.541 0.000 6.438) 7.878 5.621 ( -4.384 -0.000 1.374) 4.594 5.646 ( -4.000 0.000 0.028) 4.000 5.763 ( -6.486 0.000 2.395) 6.914 5.781 ( -6.115 0.000 -1.402) 6.273 ======================= Grid point 115 (48/72) ======================= q-point: ( 0.38 -0.50 -0.75) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 2.023 -0.000 0.452) 2.073 0.599 ( 0.382 0.000 1.722) 1.764 0.768 ( 2.148 0.000 -0.519) 2.209 0.769 ( -0.114 -0.000 0.505) 0.517 0.827 ( 0.678 -0.000 -0.648) 0.938 0.837 ( 0.190 -0.000 -0.663) 0.690 0.870 ( -0.144 -0.000 0.359) 0.387 0.875 ( -0.302 0.000 -1.559) 1.588 0.918 ( -1.378 0.000 3.473) 3.736 0.950 ( -0.153 -0.000 1.851) 1.857 1.019 ( -2.799 0.000 0.007) 2.799 1.025 ( -2.274 -0.000 -0.123) 2.277 1.186 ( 0.270 0.000 -0.039) 0.273 1.197 ( -0.183 -0.000 1.532) 1.543 1.284 ( -1.079 -0.000 0.391) 1.148 1.287 ( -0.899 0.000 1.381) 1.648 1.376 ( 0.342 0.000 -3.163) 3.182 1.435 ( -4.273 -0.000 1.175) 4.432 1.481 ( -0.618 -0.000 0.592) 0.856 1.489 ( -4.140 0.000 0.055) 4.141 1.622 ( -6.709 -0.000 -2.263) 7.081 1.662 ( -7.175 0.000 1.207) 7.276 1.811 ( -2.324 -0.000 -4.599) 5.153 1.817 ( -2.018 0.000 -4.310) 4.759 1.909 ( 0.671 0.000 1.448) 1.595 1.918 ( 0.264 -0.000 0.878) 0.917 2.122 ( 1.873 0.000 -15.452) 15.565 2.179 ( -1.121 0.000 -16.088) 16.127 2.275 ( 0.078 0.000 1.215) 1.218 2.282 ( -0.283 -0.000 -1.382) 1.411 2.444 ( 0.824 -0.000 3.745) 3.835 2.448 ( 0.298 0.000 5.293) 5.302 2.599 ( 1.173 -0.000 2.932) 3.159 2.642 ( -1.461 0.000 5.805) 5.986 2.758 ( 2.208 -0.000 -1.509) 2.674 2.774 ( 0.780 0.000 0.011) 0.780 2.863 ( 3.268 -0.000 3.610) 4.869 2.876 ( 3.870 0.000 5.829) 6.997 2.978 ( 2.002 0.000 -0.474) 2.057 3.013 ( 0.924 0.000 3.178) 3.309 3.299 ( 1.599 0.000 0.477) 1.668 3.358 ( -1.267 0.000 5.491) 5.635 4.782 ( -1.217 0.000 0.320) 1.259 4.791 ( -1.793 0.000 0.344) 1.826 4.826 ( -2.887 0.000 -0.471) 2.925 4.827 ( -2.594 -0.000 0.902) 2.746 5.237 ( 2.850 -0.000 -8.644) 9.102 5.264 ( 1.943 0.000 -10.168) 10.352 5.426 ( 3.718 -0.000 5.626) 6.744 5.468 ( 4.962 0.000 4.014) 6.383 5.577 ( -4.558 0.000 1.195) 4.712 5.582 ( -1.697 0.000 2.014) 2.633 5.672 ( -6.175 -0.000 0.692) 6.214 5.674 ( -6.261 0.000 2.274) 6.661 ======================= Grid point 117 (49/72) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( -0.973 0.000 1.243) 1.579 0.615 ( 0.227 0.000 1.356) 1.374 0.751 ( -1.287 0.000 -3.277) 3.520 0.760 ( 0.036 0.000 -2.786) 2.786 0.820 ( -1.354 0.000 -0.602) 1.481 0.821 ( 0.925 0.000 -0.678) 1.147 0.872 ( -0.581 -0.000 1.454) 1.566 0.873 ( 0.336 0.000 1.317) 1.360 0.970 ( 1.742 0.000 0.298) 1.767 0.972 ( -1.777 0.000 0.333) 1.808 0.986 ( 0.490 0.000 2.919) 2.960 0.991 ( -1.197 0.000 3.176) 3.394 1.208 ( -1.226 0.000 1.885) 2.249 1.209 ( 0.960 0.000 2.052) 2.266 1.295 ( -1.657 -0.000 1.856) 2.488 1.296 ( 1.103 0.000 1.926) 2.220 1.340 ( -2.726 0.000 -3.664) 4.567 1.347 ( 2.414 0.000 -3.202) 4.010 1.469 ( -3.088 0.000 -1.305) 3.353 1.470 ( 2.448 0.000 -1.330) 2.786 1.577 ( -3.826 0.000 -0.128) 3.828 1.578 ( 3.499 0.000 -0.158) 3.503 1.720 ( 0.495 0.000 -9.127) 9.140 1.722 ( -0.706 0.000 -9.067) 9.094 1.914 ( 0.623 0.000 -3.331) 3.389 1.916 ( -0.764 0.000 -3.175) 3.266 2.010 ( 0.589 0.000 -6.557) 6.583 2.012 ( -0.829 0.000 -7.066) 7.114 2.279 ( 0.204 0.000 0.267) 0.336 2.280 ( -0.447 0.000 0.262) 0.518 2.478 ( 0.276 0.000 0.993) 1.031 2.478 ( -0.397 0.000 1.137) 1.204 2.659 ( 1.341 0.000 3.578) 3.821 2.662 ( -1.838 0.000 3.433) 3.894 2.763 ( 0.444 0.000 -1.357) 1.428 2.767 ( -0.927 0.000 -1.318) 1.611 2.936 ( 1.433 0.000 1.948) 2.418 2.936 ( -1.682 0.000 1.999) 2.613 3.043 ( -2.637 0.000 5.141) 5.778 3.045 ( 2.473 0.000 5.316) 5.864 3.375 ( -3.795 0.000 4.694) 6.036 3.376 ( 3.490 0.000 4.703) 5.856 4.779 ( -0.613 0.000 0.315) 0.689 4.779 ( -0.161 0.000 0.310) 0.349 4.801 ( -1.154 0.000 0.269) 1.184 4.802 ( 1.257 0.000 0.265) 1.285 5.155 ( -0.560 0.000 -9.845) 9.861 5.156 ( 0.209 0.000 -9.833) 9.836 5.503 ( -1.881 -0.000 -0.240) 1.897 5.503 ( 0.253 0.000 -0.242) 0.350 5.571 ( -1.145 -0.000 1.693) 2.043 5.571 ( 0.231 0.000 1.700) 1.716 5.654 ( -0.651 -0.000 4.954) 4.997 5.654 ( 0.257 0.000 4.952) 4.958 ======================= Grid point 121 (50/72) ======================= q-point: (-0.38 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( -3.144 0.000 0.486) 3.181 0.631 ( -0.917 0.000 1.558) 1.808 0.708 ( -0.109 0.000 -3.131) 3.133 0.717 ( 0.880 0.000 -1.919) 2.111 0.794 ( -1.033 0.000 -0.123) 1.040 0.825 ( -0.341 0.000 0.239) 0.416 0.862 ( -2.840 0.000 -0.315) 2.858 0.867 ( -0.717 -0.000 -0.030) 0.718 0.993 ( -0.056 -0.000 2.874) 2.874 1.005 ( 4.141 0.000 1.316) 4.346 1.032 ( -0.149 0.000 4.036) 4.039 1.062 ( 2.717 0.000 4.852) 5.561 1.187 ( -2.564 0.000 -0.548) 2.622 1.234 ( -0.250 0.000 -1.402) 1.424 1.269 ( -0.858 0.000 1.677) 1.884 1.284 ( -0.255 0.000 1.292) 1.317 1.348 ( 0.330 0.000 1.540) 1.574 1.387 ( 4.722 0.000 -6.146) 7.751 1.433 ( 3.362 -0.000 -4.969) 5.999 1.515 ( 1.786 0.000 2.293) 2.906 1.561 ( 4.934 0.000 -1.971) 5.313 1.619 ( 4.267 -0.000 -6.397) 7.690 1.630 ( 2.543 0.000 -7.289) 7.720 1.691 ( 5.613 0.000 -0.964) 5.695 1.841 ( -1.498 0.000 -3.215) 3.547 1.894 ( 1.700 -0.000 -2.510) 3.032 1.976 ( -1.307 0.000 -0.552) 1.418 1.990 ( 0.048 0.000 0.308) 0.312 2.269 ( -0.846 0.000 0.012) 0.846 2.290 ( 0.577 0.000 0.581) 0.819 2.469 ( -1.584 0.000 0.194) 1.596 2.477 ( -0.906 -0.000 0.008) 0.906 2.657 ( -3.151 0.000 2.083) 3.777 2.704 ( 0.272 0.000 1.273) 1.302 2.720 ( -2.230 -0.000 -1.397) 2.632 2.764 ( 1.179 0.000 0.295) 1.216 2.911 ( -2.793 0.000 0.751) 2.892 2.948 ( -1.329 0.000 0.289) 1.360 3.040 ( -4.470 0.000 4.604) 6.417 3.118 ( -0.411 -0.000 4.152) 4.172 3.334 ( -5.330 0.000 1.959) 5.679 3.477 ( 1.965 0.000 4.146) 4.588 4.783 ( 1.063 -0.000 0.341) 1.116 4.787 ( 0.953 0.000 0.519) 1.086 4.806 ( 1.653 0.000 -0.286) 1.678 4.856 ( 3.917 0.000 0.804) 3.998 5.059 ( -0.685 0.000 -5.320) 5.364 5.061 ( -0.607 -0.000 -5.878) 5.909 5.455 ( -3.727 0.000 0.030) 3.727 5.483 ( -1.796 -0.000 2.450) 3.038 5.580 ( 0.576 -0.000 -1.026) 1.177 5.598 ( 0.110 0.000 1.554) 1.558 5.703 ( 0.717 0.000 2.356) 2.462 5.731 ( 4.182 0.000 2.043) 4.654 ======================= Grid point 123 (51/72) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( -0.069 0.000 0.148) 0.163 0.612 ( -1.651 0.000 0.809) 1.839 0.701 ( -1.022 0.000 -0.131) 1.030 0.730 ( 0.626 0.000 1.799) 1.905 0.783 ( -0.491 0.000 0.658) 0.820 0.819 ( -0.947 0.000 0.442) 1.045 0.829 ( 0.162 0.000 0.168) 0.233 0.856 ( -0.620 0.000 -0.108) 0.630 0.996 ( -1.753 0.000 0.116) 1.756 1.020 ( -2.495 0.000 0.205) 2.504 1.106 ( 4.947 0.000 -0.056) 4.948 1.152 ( -1.639 -0.000 1.309) 2.098 1.167 ( -1.409 0.000 4.281) 4.507 1.171 ( 1.919 0.000 -3.833) 4.286 1.278 ( -2.244 0.000 0.279) 2.261 1.334 ( 2.732 0.000 -3.131) 4.155 1.346 ( 1.349 0.000 3.340) 3.602 1.404 ( 3.099 0.000 0.316) 3.115 1.443 ( 4.333 0.000 0.202) 4.338 1.542 ( -1.257 0.000 0.154) 1.266 1.662 ( 7.036 0.000 0.202) 7.039 1.679 ( 6.394 -0.000 0.398) 6.407 1.695 ( 6.930 0.000 0.361) 6.940 1.792 ( 4.715 -0.000 0.309) 4.725 1.827 ( 3.036 0.000 0.262) 3.048 1.918 ( 2.727 -0.000 0.226) 2.736 1.948 ( -0.321 0.000 0.117) 0.342 1.998 ( 0.587 0.000 0.175) 0.613 2.268 ( 1.316 0.000 0.191) 1.330 2.310 ( 1.226 0.000 0.165) 1.237 2.429 ( -3.590 0.000 0.091) 3.591 2.454 ( -1.923 -0.000 0.262) 1.941 2.579 ( -7.164 0.000 0.171) 7.166 2.694 ( -0.906 -0.000 0.454) 1.014 2.703 ( -0.720 -0.000 0.093) 0.726 2.799 ( 1.551 0.000 0.659) 1.685 2.865 ( -3.323 0.000 0.178) 3.328 2.902 ( -4.508 0.000 0.301) 4.518 2.994 ( -4.225 0.000 0.110) 4.227 3.118 ( -2.254 -0.000 -0.143) 2.259 3.266 ( -3.853 0.000 0.270) 3.862 3.513 ( -0.360 0.000 0.179) 0.402 4.821 ( 2.804 -0.000 0.611) 2.870 4.833 ( 1.604 0.000 0.913) 1.846 4.844 ( 5.010 -0.000 -0.126) 5.012 4.926 ( 3.880 0.000 -0.715) 3.946 5.019 ( -0.714 0.000 0.234) 0.752 5.023 ( -0.603 -0.000 0.531) 0.803 5.396 ( -4.278 0.000 0.960) 4.384 5.488 ( -0.941 0.000 0.794) 1.231 5.564 ( -1.634 0.000 0.632) 1.752 5.595 ( -1.847 -0.000 1.361) 2.294 5.731 ( 1.291 0.000 0.565) 1.409 5.833 ( 6.582 -0.000 0.185) 6.585 ======================= Grid point 125 (52/72) ======================= q-point: (-0.12 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 2.628 0.000 -1.954) 3.275 0.602 ( -1.111 -0.000 1.199) 1.635 0.666 ( -1.699 0.000 -0.878) 1.912 0.768 ( -0.495 0.000 3.872) 3.903 0.791 ( -1.421 -0.000 -1.929) 2.396 0.792 ( -0.309 0.000 1.408) 1.442 0.850 ( -0.711 -0.000 1.587) 1.739 0.863 ( 1.620 0.000 2.298) 2.811 0.963 ( -0.906 0.000 -0.960) 1.320 0.974 ( -2.528 0.000 0.261) 2.541 1.100 ( -0.513 0.000 -3.619) 3.655 1.110 ( -0.305 0.000 -3.430) 3.443 1.186 ( 1.507 0.000 0.924) 1.767 1.197 ( -1.436 -0.000 0.250) 1.458 1.266 ( -0.144 0.000 2.389) 2.393 1.335 ( 2.838 0.000 -2.304) 3.656 1.413 ( 3.323 0.000 -4.450) 5.554 1.476 ( 1.088 0.000 4.189) 4.328 1.538 ( -0.274 0.000 8.578) 8.582 1.590 ( 2.568 0.000 10.103) 10.424 1.724 ( 0.261 0.000 3.058) 3.069 1.730 ( -1.121 -0.000 -2.693) 2.917 1.788 ( 2.398 0.000 1.787) 2.991 1.852 ( 0.970 0.000 8.713) 8.767 1.963 ( 9.793 0.000 1.454) 9.900 1.982 ( 2.930 -0.000 1.458) 3.273 2.008 ( 0.412 0.000 0.072) 0.418 2.024 ( 7.805 -0.000 0.323) 7.812 2.319 ( -0.879 0.000 -0.129) 0.888 2.329 ( 4.477 -0.000 -0.296) 4.486 2.356 ( -4.481 0.000 0.824) 4.556 2.421 ( -2.363 -0.000 0.007) 2.363 2.465 ( -5.776 0.000 0.467) 5.795 2.680 ( -2.467 -0.000 -0.369) 2.495 2.682 ( -0.923 0.000 -0.189) 0.942 2.785 ( -2.636 0.000 -2.904) 3.922 2.819 ( -2.448 0.000 0.691) 2.544 2.850 ( -2.166 0.000 2.690) 3.454 2.910 ( -2.229 -0.000 -5.599) 6.026 3.048 ( -2.279 -0.000 -5.438) 5.896 3.229 ( -1.350 0.000 0.963) 1.658 3.484 ( -0.579 0.000 -3.293) 3.343 4.860 ( 0.654 -0.000 0.967) 1.167 4.877 ( 2.628 0.000 0.912) 2.782 4.928 ( 4.988 -0.000 -1.613) 5.243 4.964 ( 2.854 0.000 -1.768) 3.357 5.038 ( -0.989 0.000 3.571) 3.705 5.043 ( -0.336 -0.000 5.331) 5.342 5.329 ( -4.123 -0.000 -0.683) 4.179 5.425 ( -2.511 0.000 -5.837) 6.355 5.584 ( -1.372 0.000 7.073) 7.205 5.594 ( -1.489 -0.000 4.104) 4.366 5.768 ( 1.609 0.000 1.683) 2.328 5.929 ( 4.829 0.000 -0.885) 4.910 ======================= Grid point 147 (53/72) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( -0.774 0.000 -7.878) 7.916 0.469 ( 0.774 0.000 7.878) 7.916 0.524 ( 0.075 0.000 -9.720) 9.721 0.524 ( -0.075 0.000 9.720) 9.721 0.701 ( -0.011 0.000 -0.049) 0.051 0.701 ( 0.011 0.000 0.049) 0.051 0.820 ( 0.035 0.000 -1.248) 1.248 0.820 ( -0.035 0.000 1.248) 1.248 0.971 ( 0.044 0.000 -7.792) 7.792 0.971 ( -0.044 0.000 7.792) 7.792 1.039 ( 0.234 0.000 -4.379) 4.385 1.039 ( -0.234 0.000 4.379) 4.385 1.174 ( -0.059 0.000 -1.458) 1.459 1.174 ( 0.059 0.000 1.458) 1.459 1.441 ( 0.120 0.000 -3.306) 3.308 1.441 ( -0.120 0.000 3.306) 3.308 1.527 ( 0.405 0.000 -2.230) 2.266 1.527 ( -0.405 0.000 2.230) 2.266 1.556 ( 0.063 0.000 -4.556) 4.556 1.556 ( -0.063 0.000 4.556) 4.556 1.609 ( -0.079 0.000 -0.156) 0.175 1.609 ( 0.079 0.000 0.156) 0.175 1.766 ( -0.000 0.000 -2.881) 2.881 1.766 ( 0.000 0.000 2.881) 2.881 1.935 ( -0.008 0.000 -2.277) 2.277 1.935 ( 0.008 0.000 2.277) 2.277 2.241 ( 0.000 0.000 -4.324) 4.324 2.241 ( -0.000 0.000 4.324) 4.324 2.274 ( -0.070 0.000 -10.895) 10.895 2.274 ( 0.070 0.000 10.895) 10.895 2.431 ( -0.129 0.000 -15.414) 15.415 2.431 ( 0.129 0.000 15.414) 15.415 2.532 ( 0.107 0.000 -2.612) 2.614 2.532 ( -0.107 0.000 2.612) 2.614 2.752 ( 0.022 0.000 -2.046) 2.046 2.752 ( -0.022 0.000 2.046) 2.046 2.802 ( -0.027 0.000 -2.431) 2.431 2.802 ( 0.027 0.000 2.431) 2.431 3.059 ( -0.145 0.000 -0.764) 0.778 3.059 ( 0.145 0.000 0.764) 0.778 3.276 ( -0.012 0.000 -0.235) 0.235 3.276 ( 0.012 0.000 0.235) 0.235 4.704 ( -0.616 0.000 0.085) 0.622 4.704 ( 0.616 0.000 -0.085) 0.622 4.860 ( 0.181 0.000 -0.160) 0.242 4.860 ( -0.181 0.000 0.160) 0.242 5.240 ( -0.989 0.000 -5.326) 5.417 5.240 ( 0.989 0.000 5.326) 5.417 5.293 ( 0.658 0.000 -2.788) 2.865 5.293 ( -0.658 0.000 2.788) 2.865 5.574 ( 0.267 0.000 -4.649) 4.657 5.574 ( -0.267 0.000 4.649) 4.657 5.850 ( 0.366 0.000 -5.241) 5.254 5.850 ( -0.366 0.000 5.241) 5.254 ======================= Grid point 149 (54/72) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 4.750 0.000 -8.928) 10.113 0.455 ( 5.536 0.000 -9.038) 10.598 0.562 ( 1.583 0.000 4.063) 4.361 0.642 ( 1.931 0.000 6.778) 7.047 0.693 ( 0.083 0.000 -1.212) 1.215 0.695 ( 4.708 0.000 -7.043) 8.472 0.827 ( -0.119 0.000 1.911) 1.914 0.845 ( 0.396 0.000 0.847) 0.935 0.903 ( 0.382 0.000 -4.426) 4.442 0.983 ( -2.178 0.000 -0.133) 2.182 1.073 ( -3.852 0.000 6.126) 7.236 1.073 ( 1.298 0.000 6.357) 6.488 1.156 ( 0.716 0.000 -1.441) 1.610 1.175 ( -0.867 0.000 -0.311) 0.921 1.343 ( -4.048 0.000 -3.233) 5.181 1.402 ( -5.753 0.000 2.091) 6.121 1.454 ( -2.400 0.000 -4.284) 4.910 1.509 ( -1.089 0.000 0.436) 1.173 1.571 ( 1.442 0.000 -0.949) 1.727 1.586 ( 0.777 0.000 -0.853) 1.153 1.692 ( 6.770 0.000 1.435) 6.921 1.704 ( 8.145 0.000 1.213) 8.235 1.762 ( 2.737 0.000 -2.449) 3.673 1.820 ( 2.327 0.000 2.099) 3.134 1.905 ( 0.370 0.000 -3.661) 3.680 1.959 ( 0.961 0.000 1.421) 1.715 2.054 ( 1.097 0.000 -20.149) 20.178 2.163 ( -1.075 0.000 -14.081) 14.122 2.277 ( 0.597 0.000 1.643) 1.748 2.303 ( 0.387 0.000 -4.028) 4.046 2.417 ( -0.508 0.000 9.292) 9.306 2.486 ( -1.693 0.000 -2.535) 3.048 2.534 ( -2.076 0.000 2.371) 3.152 2.570 ( -0.150 0.000 8.871) 8.872 2.711 ( -2.378 0.000 -2.422) 3.394 2.776 ( 0.255 0.000 1.767) 1.785 2.836 ( 3.600 0.000 2.710) 4.506 2.849 ( -2.005 0.000 8.071) 8.316 3.028 ( -3.884 0.000 1.220) 4.071 3.051 ( -3.831 0.000 3.517) 5.200 3.277 ( -0.046 0.000 -0.308) 0.312 3.277 ( 0.431 0.000 -0.136) 0.452 4.741 ( 4.208 0.000 1.308) 4.407 4.750 ( 4.664 0.000 0.039) 4.664 4.873 ( 1.414 0.000 0.604) 1.538 4.875 ( 1.522 0.000 0.270) 1.546 5.151 ( -1.154 0.000 -5.983) 6.093 5.233 ( -1.610 0.000 -1.265) 2.048 5.345 ( 2.418 0.000 2.475) 3.460 5.346 ( 3.061 0.000 0.103) 3.063 5.502 ( -3.437 0.000 -3.034) 4.584 5.593 ( -3.520 0.000 5.643) 6.651 5.785 ( -1.486 0.000 -4.403) 4.647 5.870 ( -3.789 0.000 4.042) 5.540 ======================= Grid point 150 (55/72) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 7.625 0.000 -6.838) 10.242 0.503 ( 8.149 0.000 -4.611) 9.363 0.605 ( -0.598 0.000 2.884) 2.945 0.690 ( 1.225 0.000 -0.444) 1.303 0.715 ( 10.323 0.000 -9.445) 13.992 0.730 ( -0.044 0.000 4.686) 4.687 0.838 ( -1.130 0.000 0.106) 1.135 0.846 ( 0.124 0.000 1.600) 1.605 0.896 ( -0.587 0.000 3.151) 3.205 0.962 ( -2.167 0.000 1.890) 2.875 1.044 ( -4.814 0.000 3.940) 6.220 1.108 ( -1.414 0.000 -0.494) 1.498 1.166 ( 0.370 0.000 0.330) 0.496 1.187 ( 2.678 0.000 1.285) 2.971 1.287 ( -1.656 0.000 0.901) 1.885 1.332 ( -3.655 0.000 -1.227) 3.855 1.382 ( -2.123 0.000 -0.860) 2.291 1.477 ( -3.475 0.000 0.732) 3.551 1.600 ( 2.533 0.000 -2.142) 3.317 1.619 ( 4.902 0.000 -1.168) 5.040 1.753 ( 2.341 0.000 -6.438) 6.851 1.775 ( 2.717 0.000 -8.122) 8.564 1.826 ( 4.638 0.000 -8.057) 9.297 1.852 ( 5.960 0.000 0.947) 6.035 1.891 ( 4.881 0.000 -3.695) 6.122 1.933 ( 1.829 0.000 0.511) 1.900 2.012 ( 0.223 0.000 -8.858) 8.860 2.042 ( 6.845 0.000 0.339) 6.853 2.301 ( 1.195 0.000 0.024) 1.195 2.303 ( -0.210 0.000 1.674) 1.687 2.426 ( -2.388 0.000 -2.260) 3.288 2.453 ( -1.867 0.000 2.648) 3.240 2.529 ( -2.139 0.000 1.125) 2.416 2.620 ( -0.762 0.000 2.404) 2.522 2.651 ( -1.433 0.000 -1.524) 2.092 2.795 ( -0.271 0.000 0.581) 0.641 2.892 ( -5.175 0.000 9.753) 11.040 2.916 ( 1.642 0.000 2.504) 2.994 2.972 ( -4.677 0.000 3.122) 5.623 3.022 ( -5.785 0.000 6.411) 8.636 3.266 ( -0.191 0.000 -1.257) 1.271 3.280 ( 0.019 0.000 -0.398) 0.398 4.836 ( 3.218 0.000 2.451) 4.045 4.840 ( 5.219 0.000 0.627) 5.256 4.914 ( 2.740 0.000 0.397) 2.769 4.928 ( 3.569 0.000 2.315) 4.254 5.082 ( 0.238 0.000 -5.226) 5.232 5.179 ( -2.320 0.000 -3.028) 3.815 5.344 ( 0.422 0.000 -3.748) 3.772 5.399 ( -1.717 0.000 1.039) 2.007 5.431 ( 0.850 0.000 -0.402) 0.940 5.599 ( -3.177 0.000 3.838) 4.982 5.716 ( -1.764 0.000 -2.835) 3.339 5.830 ( -4.876 0.000 3.370) 5.928 ======================= Grid point 151 (56/72) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 7.984 0.000 -1.280) 8.086 0.553 ( 1.526 0.000 0.120) 1.531 0.675 ( 3.846 0.000 3.835) 5.432 0.684 ( -2.252 0.000 -3.446) 4.117 0.720 ( 2.663 0.000 -0.784) 2.776 0.809 ( -1.107 0.000 -1.894) 2.194 0.819 ( 0.713 0.000 2.761) 2.852 0.867 ( 0.547 0.000 -0.457) 0.713 0.936 ( 1.260 0.000 1.721) 2.133 0.947 ( -1.078 0.000 0.756) 1.317 1.031 ( -1.047 0.000 4.357) 4.481 1.104 ( -0.510 0.000 3.365) 3.403 1.183 ( 0.934 0.000 1.375) 1.662 1.208 ( 0.794 0.000 -3.656) 3.741 1.256 ( -1.149 0.000 -4.424) 4.570 1.284 ( -1.930 0.000 2.233) 2.951 1.384 ( -0.076 0.000 4.273) 4.274 1.431 ( -2.273 0.000 1.339) 2.638 1.571 ( -0.486 0.000 -8.150) 8.165 1.577 ( -0.550 0.000 -10.615) 10.629 1.707 ( 4.987 0.000 -6.761) 8.402 1.773 ( 2.295 0.000 -0.873) 2.456 1.866 ( 2.855 0.000 0.001) 2.855 1.924 ( 1.507 0.000 0.289) 1.535 1.943 ( 3.996 0.000 1.793) 4.380 2.008 ( 2.966 0.000 2.863) 4.123 2.018 ( 7.713 0.000 -4.364) 8.862 2.157 ( 4.727 0.000 -0.487) 4.752 2.293 ( -1.158 0.000 0.286) 1.193 2.330 ( 1.164 0.000 0.665) 1.341 2.370 ( -1.722 0.000 -1.089) 2.038 2.440 ( -3.418 0.000 0.940) 3.545 2.498 ( 0.783 0.000 0.071) 0.786 2.619 ( -1.178 0.000 1.093) 1.607 2.628 ( -0.219 0.000 -1.088) 1.109 2.735 ( -7.603 0.000 0.162) 7.604 2.901 ( 0.102 0.000 1.398) 1.402 2.939 ( -0.463 0.000 0.529) 0.703 2.977 ( -2.620 0.000 6.849) 7.333 3.012 ( -4.017 0.000 5.843) 7.090 3.251 ( 0.332 0.000 -1.354) 1.394 3.268 ( -0.487 0.000 -0.920) 1.041 4.891 ( 1.893 0.000 0.711) 2.022 4.910 ( 2.048 0.000 0.445) 2.095 4.969 ( 3.352 0.000 0.603) 3.406 5.006 ( 1.570 0.000 2.570) 3.012 5.047 ( 1.022 0.000 -3.247) 3.404 5.103 ( -2.288 0.000 -3.253) 3.977 5.323 ( 0.776 0.000 -1.274) 1.492 5.356 ( -2.518 0.000 1.104) 2.749 5.472 ( 2.337 0.000 -1.087) 2.577 5.553 ( -3.860 0.000 -0.481) 3.890 5.689 ( 1.085 0.000 -0.153) 1.096 5.794 ( -4.364 0.000 2.776) 5.172 ======================= Grid point 152 (57/72) ======================= q-point: (-0.50 0.00 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( -3.615 0.000 -0.012) 3.615 0.601 ( 3.615 0.000 0.012) 3.615 0.640 ( -7.234 0.000 0.142) 7.235 0.640 ( 7.234 0.000 -0.142) 7.235 0.810 ( -2.648 0.000 0.122) 2.651 0.810 ( 2.648 0.000 -0.122) 2.651 0.817 ( -5.766 0.000 -0.030) 5.766 0.817 ( 5.766 0.000 0.030) 5.766 0.944 ( -0.046 0.000 -0.023) 0.052 0.944 ( 0.046 0.000 0.023) 0.052 1.109 ( -4.375 0.000 -0.044) 4.375 1.109 ( 4.375 0.000 0.044) 4.375 1.182 ( 2.107 0.000 -0.794) 2.251 1.182 ( -2.107 0.000 0.794) 2.251 1.249 ( -3.053 0.000 0.025) 3.053 1.249 ( 3.053 0.000 -0.025) 3.053 1.460 ( -2.610 0.000 -0.044) 2.610 1.460 ( 2.610 0.000 0.044) 2.610 1.465 ( -1.756 0.000 0.479) 1.821 1.465 ( 1.756 0.000 -0.479) 1.821 1.750 ( -3.293 0.000 0.125) 3.295 1.750 ( 3.293 0.000 -0.125) 3.295 1.909 ( -2.134 0.000 -0.001) 2.134 1.909 ( 2.134 0.000 0.001) 2.134 2.047 ( -1.598 0.000 -0.007) 1.598 2.047 ( 1.598 0.000 0.007) 1.598 2.105 ( -7.442 0.000 0.033) 7.442 2.105 ( 7.442 0.000 -0.033) 7.442 2.344 ( -0.653 0.000 -0.011) 0.654 2.344 ( 0.653 0.000 0.011) 0.654 2.353 ( -6.153 0.000 -0.038) 6.154 2.353 ( 6.153 0.000 0.038) 6.154 2.591 ( -8.341 0.000 0.009) 8.341 2.591 ( 8.341 0.000 -0.009) 8.341 2.618 ( 0.181 0.000 -0.135) 0.226 2.618 ( -0.181 0.000 0.135) 0.226 2.924 ( -1.412 0.000 -0.010) 1.412 2.924 ( 1.412 0.000 0.010) 1.412 3.004 ( -0.662 0.000 -0.626) 0.911 3.004 ( 0.662 0.000 0.626) 0.911 3.251 ( -0.679 0.000 0.003) 0.679 3.251 ( 0.679 0.000 -0.003) 0.679 4.918 ( -0.855 0.000 -0.019) 0.855 4.918 ( 0.855 0.000 0.019) 0.855 5.034 ( 0.029 0.000 -0.216) 0.218 5.034 ( -0.029 0.000 0.216) 0.218 5.035 ( -3.466 0.000 0.301) 3.479 5.035 ( 3.466 0.000 -0.301) 3.479 5.336 ( -1.195 0.000 0.007) 1.195 5.336 ( 1.195 0.000 -0.007) 1.195 5.495 ( -2.328 0.000 0.005) 2.328 5.495 ( 2.328 0.000 -0.005) 2.328 5.738 ( -4.025 0.000 -0.002) 4.025 5.738 ( 4.025 0.000 0.002) 4.025 ======================= Grid point 157 (58/72) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( -0.399 3.522 -6.687) 7.569 0.513 ( 0.399 3.522 6.687) 7.569 0.595 ( -0.048 4.401 -6.814) 8.112 0.595 ( 0.048 4.401 6.814) 8.112 0.698 ( -0.357 1.588 -1.798) 2.426 0.698 ( 0.357 1.588 1.798) 2.426 0.856 ( -0.076 2.299 -1.035) 2.522 0.856 ( 0.076 2.299 1.035) 2.522 0.985 ( -0.089 0.244 -5.664) 5.670 0.985 ( 0.089 0.244 5.664) 5.670 1.045 ( 0.183 2.508 -6.061) 6.562 1.045 ( -0.183 2.508 6.061) 6.562 1.160 ( -0.013 -1.363 -1.276) 1.867 1.160 ( 0.013 -1.363 1.276) 1.867 1.398 ( 0.101 -3.441 -4.792) 5.901 1.398 ( -0.101 -3.441 4.792) 5.901 1.480 ( 0.009 -3.270 -2.947) 4.402 1.480 ( -0.009 -3.270 2.947) 4.402 1.599 ( -3.154 3.693 -2.599) 5.509 1.599 ( 3.154 3.693 2.599) 5.509 1.687 ( 0.331 6.118 -2.415) 6.586 1.687 ( -0.331 6.118 2.415) 6.586 1.799 ( -0.891 3.291 -3.309) 4.751 1.799 ( 0.891 3.291 3.309) 4.751 1.953 ( -0.556 2.044 -2.877) 3.572 1.953 ( 0.556 2.044 2.877) 3.572 2.244 ( -0.184 0.397 -8.864) 8.875 2.244 ( 0.184 0.397 8.864) 8.875 2.283 ( -0.098 0.466 -9.823) 9.835 2.283 ( 0.098 0.466 9.823) 9.835 2.430 ( -0.165 -0.553 -13.989) 14.001 2.430 ( 0.165 -0.553 13.989) 14.001 2.520 ( 0.047 -0.477 -1.443) 1.520 2.520 ( -0.047 -0.477 1.443) 1.520 2.731 ( -2.005 -2.415 -1.176) 3.352 2.731 ( 2.005 -2.415 1.176) 3.352 2.764 ( -0.078 -2.434 -0.481) 2.482 2.764 ( 0.078 -2.434 0.481) 2.482 3.027 ( -0.124 -3.839 -2.366) 4.511 3.027 ( 0.124 -3.839 2.366) 4.511 3.288 ( -0.125 1.122 -1.754) 2.086 3.288 ( 0.125 1.122 1.754) 2.086 4.729 ( -0.119 2.702 -0.237) 2.715 4.729 ( 0.119 2.702 0.237) 2.715 4.918 ( -0.426 5.030 -1.240) 5.198 4.918 ( 0.426 5.030 1.240) 5.198 5.232 ( -0.803 -1.599 -1.975) 2.665 5.232 ( 0.803 -1.599 1.975) 2.665 5.266 ( -0.655 -1.959 -1.488) 2.545 5.266 ( 0.655 -1.959 1.488) 2.545 5.613 ( 0.265 3.498 -4.487) 5.696 5.613 ( -0.265 3.498 4.487) 5.696 5.861 ( 0.352 0.988 -5.380) 5.481 5.861 ( -0.352 0.988 5.380) 5.481 ======================= Grid point 159 (59/72) ======================= q-point: ( 0.12 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 2.061 5.151 -7.260) 9.137 0.528 ( 2.805 4.064 -6.668) 8.297 0.587 ( -0.124 2.266 3.303) 4.008 0.674 ( 0.857 2.125 3.329) 4.041 0.702 ( 2.124 2.834 1.858) 4.000 0.737 ( 2.301 1.982 1.357) 3.326 0.839 ( 0.740 2.220 -4.026) 4.656 0.863 ( -0.058 1.963 0.251) 1.979 0.940 ( 0.260 2.311 -1.385) 2.707 0.988 ( -1.210 1.335 -2.151) 2.805 1.042 ( -1.501 -1.801 4.629) 5.189 1.091 ( -0.619 0.039 1.779) 1.884 1.151 ( -0.169 -0.486 0.035) 0.516 1.174 ( 0.283 0.858 2.356) 2.523 1.324 ( -1.973 -1.824 -3.322) 4.273 1.389 ( -4.923 -1.235 2.570) 5.689 1.445 ( -1.198 -1.355 -2.692) 3.243 1.483 ( -1.484 -1.684 -2.171) 3.123 1.543 ( 0.944 -2.755 1.779) 3.413 1.614 ( -3.545 4.460 -1.101) 5.803 1.697 ( 3.327 2.165 -2.102) 4.492 1.738 ( 2.967 1.035 0.797) 3.242 1.815 ( 5.941 5.528 0.782) 8.152 1.843 ( -0.064 1.333 0.048) 1.336 1.918 ( 0.738 1.735 -2.683) 3.279 2.013 ( 2.996 3.839 -3.222) 5.839 2.067 ( 2.389 1.891 -14.988) 15.295 2.170 ( -0.763 0.655 -14.108) 14.143 2.269 ( -0.658 -0.004 0.489) 0.820 2.331 ( 1.081 1.286 -2.429) 2.953 2.386 ( -2.070 -2.743 4.503) 5.664 2.483 ( -0.751 -0.333 1.720) 1.906 2.516 ( -2.484 -1.861 2.458) 3.959 2.583 ( 0.590 1.891 7.568) 7.823 2.692 ( -2.029 -1.502 0.345) 2.548 2.765 ( -0.505 -1.786 2.441) 3.067 2.792 ( 3.147 -3.052 2.073) 4.850 2.820 ( 2.250 -1.534 4.478) 5.241 2.987 ( -2.826 -4.294 -0.100) 5.142 3.043 ( -2.800 -1.598 4.564) 5.588 3.272 ( -0.038 0.106 -0.636) 0.646 3.311 ( -0.265 2.313 1.907) 3.009 4.741 ( 1.753 0.980 0.426) 2.053 4.753 ( 2.239 1.112 0.021) 2.500 4.916 ( 1.247 4.400 -0.342) 4.586 4.958 ( 2.163 5.305 1.587) 5.945 5.151 ( -1.165 -0.011 -5.228) 5.356 5.207 ( -1.387 -2.601 -0.939) 3.093 5.298 ( 2.254 -3.652 0.127) 4.294 5.359 ( 3.936 0.197 2.739) 4.799 5.536 ( -3.713 3.430 -3.314) 6.044 5.628 ( -3.500 3.236 4.615) 6.635 5.792 ( -1.506 0.636 -4.851) 5.119 5.884 ( -3.568 0.964 4.100) 5.520 ======================= Grid point 160 (60/72) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 7.073 3.343 -4.865) 9.212 0.513 ( 4.975 2.441 -7.097) 9.004 0.616 ( -0.382 1.105 2.781) 3.017 0.704 ( 1.634 1.656 0.070) 2.328 0.753 ( 0.526 2.411 2.781) 3.718 0.798 ( 2.322 3.627 -4.206) 6.020 0.825 ( 1.551 0.283 2.923) 3.321 0.862 ( -0.071 1.581 -0.090) 1.586 0.939 ( -1.135 3.934 2.911) 5.023 0.966 ( -0.939 0.494 0.329) 1.111 1.032 ( -2.986 -0.925 2.334) 3.902 1.068 ( -1.561 -2.428 -0.161) 2.891 1.168 ( 0.934 -0.533 0.487) 1.181 1.214 ( 1.437 1.977 1.867) 3.076 1.279 ( -1.664 -0.722 -0.100) 1.817 1.330 ( -3.750 -0.082 0.173) 3.755 1.388 ( -2.315 0.832 -0.723) 2.563 1.469 ( 1.687 -4.339 -2.937) 5.505 1.530 ( -1.521 -0.640 -1.613) 2.307 1.609 ( 3.193 -2.817 0.621) 4.303 1.709 ( 1.373 -2.617 -3.630) 4.681 1.765 ( 0.269 -0.662 -7.932) 7.964 1.821 ( 2.944 0.254 -6.315) 6.972 1.843 ( 2.273 -1.426 -6.785) 7.296 1.906 ( 2.714 2.145 -0.982) 3.596 1.966 ( 2.129 3.079 -1.477) 4.024 2.017 ( 0.759 1.652 -6.843) 7.081 2.137 ( 3.538 1.442 -0.236) 3.828 2.272 ( 1.061 1.186 0.578) 1.693 2.315 ( -1.680 -2.302 -1.338) 3.148 2.353 ( -2.663 -2.589 0.668) 3.773 2.497 ( 0.487 1.266 1.820) 2.270 2.512 ( -1.075 -0.407 0.676) 1.334 2.635 ( -0.102 1.542 2.421) 2.872 2.674 ( -0.627 2.337 0.170) 2.425 2.785 ( 0.169 -0.998 0.252) 1.043 2.881 ( -0.987 -1.779 6.362) 6.679 2.889 ( 1.680 -0.933 3.785) 4.245 2.947 ( -2.265 -2.184 2.123) 3.796 3.044 ( -4.157 1.235 6.428) 7.754 3.271 ( 0.426 0.248 -0.238) 0.548 3.316 ( -1.078 3.553 1.079) 3.867 4.786 ( 2.600 -1.784 0.633) 3.216 4.802 ( 3.344 -2.736 0.789) 4.392 4.936 ( 0.861 2.259 -0.264) 2.432 5.001 ( 0.802 2.170 0.974) 2.510 5.092 ( 0.376 0.609 -4.852) 4.905 5.178 ( -1.580 -0.322 -1.121) 1.963 5.309 ( 0.850 -2.518 -2.482) 3.636 5.427 ( 2.770 2.691 0.331) 3.876 5.458 ( -1.782 2.839 -1.144) 3.542 5.622 ( -3.343 2.141 4.149) 5.742 5.716 ( -1.882 -0.014 -3.369) 3.859 5.843 ( -5.509 0.568 3.213) 6.403 ======================= Grid point 161 (61/72) ======================= q-point: ( 0.38 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 5.964 2.328 -0.758) 6.447 0.555 ( 5.260 0.860 -2.012) 5.696 0.646 ( 1.756 -0.144 0.284) 1.785 0.724 ( 0.005 1.543 -1.324) 2.033 0.749 ( -1.230 2.723 1.401) 3.300 0.795 ( -0.639 -0.576 -0.596) 1.046 0.833 ( -1.256 0.709 1.343) 1.971 0.870 ( -1.187 0.276 -0.467) 1.305 0.948 ( 0.041 0.395 -0.812) 0.904 0.982 ( 0.151 3.389 1.833) 3.856 1.025 ( 0.475 -0.165 4.963) 4.989 1.094 ( 0.345 -0.733 4.779) 4.847 1.175 ( 1.137 -0.067 -1.074) 1.566 1.241 ( 0.812 1.676 -2.013) 2.742 1.258 ( -1.552 -0.091 -2.167) 2.667 1.272 ( -2.020 -0.271 1.009) 2.274 1.383 ( -0.160 -0.130 3.483) 3.489 1.422 ( -2.072 -0.995 -0.658) 2.391 1.529 ( 1.619 -4.078 -6.447) 7.798 1.569 ( -1.115 -1.184 -9.542) 9.680 1.669 ( 5.047 -4.433 -7.010) 9.709 1.753 ( 3.540 -3.630 1.277) 5.228 1.805 ( 3.851 -3.756 -3.501) 6.418 1.871 ( 1.312 -3.565 -0.163) 3.803 1.912 ( -0.553 -1.616 -0.727) 1.856 1.965 ( 2.284 0.024 -0.073) 2.285 2.032 ( -1.158 -1.724 1.514) 2.570 2.091 ( -5.444 -8.812 -2.305) 10.611 2.279 ( -0.694 -3.927 0.358) 4.004 2.319 ( -2.129 -2.057 0.553) 3.011 2.351 ( 5.749 6.103 -0.106) 8.385 2.483 ( -2.044 1.117 -0.489) 2.380 2.560 ( 4.076 5.087 1.636) 6.721 2.647 ( -0.109 2.165 0.730) 2.287 2.668 ( -0.253 3.810 -0.299) 3.830 2.743 ( -4.220 0.372 -1.135) 4.386 2.905 ( 0.845 0.207 1.176) 1.463 2.938 ( 0.371 0.147 0.778) 0.875 2.982 ( -0.563 0.830 6.343) 6.422 3.046 ( -3.398 2.891 4.864) 6.600 3.278 ( 0.668 2.007 -0.160) 2.121 3.305 ( -0.930 4.455 0.177) 4.555 4.835 ( 2.828 -3.290 0.251) 4.345 4.877 ( 4.234 -5.122 1.371) 6.785 4.926 ( -1.318 -1.588 -0.577) 2.143 5.011 ( -1.083 -1.043 1.626) 2.215 5.050 ( 0.033 -0.362 -3.300) 3.320 5.099 ( -3.600 -1.373 -4.383) 5.836 5.330 ( 3.154 2.614 0.066) 4.097 5.417 ( -1.953 4.282 0.216) 4.711 5.486 ( 3.276 2.057 -1.030) 4.003 5.586 ( -3.739 2.394 0.183) 4.443 5.685 ( 0.954 -0.310 -0.056) 1.004 5.792 ( -4.840 -0.460 2.678) 5.550 ======================= Grid point 162 (62/72) ======================= q-point: (-0.50 0.17 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( -3.637 1.207 -0.006) 3.832 0.615 ( 3.637 1.207 0.006) 3.832 0.646 ( -6.451 0.701 -0.102) 6.490 0.646 ( 6.451 0.701 0.102) 6.490 0.804 ( -4.825 -0.271 0.018) 4.833 0.804 ( 4.825 -0.271 -0.018) 4.833 0.812 ( -2.335 0.191 -0.013) 2.343 0.812 ( 2.335 0.191 0.013) 2.343 0.965 ( -1.856 1.450 0.013) 2.355 0.965 ( 1.856 1.450 -0.013) 2.355 1.115 ( -3.710 0.208 -0.036) 3.716 1.115 ( 3.710 0.208 0.036) 3.716 1.189 ( -0.899 0.668 -0.025) 1.120 1.189 ( 0.899 0.668 0.025) 1.120 1.250 ( -1.629 0.347 -0.012) 1.665 1.250 ( 1.629 0.347 0.012) 1.665 1.439 ( -1.666 -2.560 0.014) 3.054 1.439 ( 1.666 -2.560 -0.014) 3.054 1.458 ( -2.465 -0.249 -0.279) 2.493 1.458 ( 2.465 -0.249 0.279) 2.493 1.739 ( -4.845 -2.633 0.018) 5.514 1.739 ( 4.845 -2.633 -0.018) 5.514 1.870 ( -4.327 -4.865 0.022) 6.511 1.870 ( 4.327 -4.865 -0.022) 6.511 1.940 ( -7.233 -10.492 -0.072) 12.744 1.940 ( 7.233 -10.492 0.072) 12.744 2.019 ( -3.293 -2.304 0.088) 4.020 2.019 ( 3.293 -2.304 -0.088) 4.020 2.291 ( -1.668 -2.522 0.007) 3.024 2.291 ( 1.668 -2.522 -0.007) 3.024 2.432 ( -3.936 3.866 -0.052) 5.517 2.432 ( 3.936 3.866 0.052) 5.517 2.651 ( -5.407 3.695 0.132) 6.551 2.651 ( 5.407 3.695 -0.132) 6.551 2.657 ( 0.092 3.493 -0.153) 3.498 2.657 ( -0.092 3.493 0.153) 3.498 2.932 ( -1.333 0.741 -0.008) 1.525 2.932 ( 1.333 0.741 0.008) 1.525 3.030 ( -1.624 2.580 -0.477) 3.086 3.030 ( 1.624 2.580 0.477) 3.086 3.290 ( -0.922 3.973 -0.006) 4.079 3.290 ( 0.922 3.973 0.006) 4.079 4.883 ( -2.835 -3.251 -0.011) 4.314 4.883 ( 2.835 -3.251 0.011) 4.314 4.973 ( -5.685 -5.562 0.007) 7.953 4.973 ( 5.685 -5.562 -0.007) 7.953 5.030 ( -0.376 -0.106 -0.087) 0.400 5.030 ( 0.376 -0.106 0.087) 0.400 5.382 ( -2.747 4.013 0.001) 4.863 5.382 ( 2.747 4.013 -0.001) 4.863 5.527 ( -3.107 2.626 -0.000) 4.068 5.527 ( 3.107 2.626 0.000) 4.068 5.733 ( -4.003 -0.461 -0.001) 4.029 5.733 ( 4.003 -0.461 0.001) 4.029 ======================= Grid point 167 (63/72) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 0.043 0.835 -1.941) 2.114 0.556 ( -0.043 0.835 1.941) 2.114 0.652 ( -0.192 2.151 -3.833) 4.400 0.652 ( 0.192 2.151 3.833) 4.400 0.769 ( -0.402 3.646 -2.239) 4.298 0.769 ( 0.402 3.646 2.239) 4.298 0.880 ( -0.349 0.671 -1.102) 1.337 0.880 ( 0.349 0.671 1.102) 1.337 0.974 ( -0.344 -0.686 -2.397) 2.517 0.974 ( 0.344 -0.686 2.397) 2.517 1.113 ( -0.084 -0.388 -1.635) 1.682 1.113 ( 0.084 -0.388 1.635) 1.682 1.157 ( -0.035 4.406 -6.669) 7.993 1.157 ( 0.035 4.406 6.669) 7.993 1.332 ( -0.127 -3.082 -4.465) 5.427 1.332 ( 0.127 -3.082 4.465) 5.427 1.426 ( -0.079 -2.160 -3.207) 3.867 1.426 ( 0.079 -2.160 3.207) 3.867 1.659 ( -2.882 2.283 -0.561) 3.720 1.659 ( 2.882 2.283 0.561) 3.720 1.802 ( 0.052 3.618 -2.734) 4.535 1.802 ( -0.052 3.618 2.734) 4.535 1.893 ( -0.229 6.982 -2.924) 7.573 1.893 ( 0.229 6.982 2.924) 7.573 2.022 ( -2.354 4.858 -2.492) 5.946 2.022 ( 2.354 4.858 2.492) 5.946 2.247 ( -0.368 -0.265 -11.978) 11.986 2.247 ( 0.368 -0.265 11.978) 11.986 2.288 ( -0.215 0.193 -2.756) 2.771 2.288 ( 0.215 0.193 2.756) 2.771 2.404 ( -0.161 -1.810 -8.149) 8.350 2.404 ( 0.161 -1.810 8.149) 8.350 2.520 ( -0.089 -0.481 -5.936) 5.956 2.520 ( 0.089 -0.481 5.936) 5.956 2.666 ( -3.625 -3.568 -0.923) 5.169 2.666 ( 3.625 -3.568 0.923) 5.169 2.730 ( -0.007 -1.029 -2.109) 2.347 2.730 ( 0.007 -1.029 2.109) 2.347 2.934 ( -0.456 -4.545 -2.869) 5.395 2.934 ( 0.456 -4.545 2.869) 5.395 3.308 ( -0.041 0.720 -3.878) 3.945 3.308 ( 0.041 0.720 3.878) 3.945 4.809 ( 0.475 5.411 -0.780) 5.487 4.809 ( -0.475 5.411 0.780) 5.487 5.001 ( -0.369 1.424 -1.587) 2.163 5.001 ( 0.369 1.424 1.587) 2.163 5.172 ( -0.151 -2.291 -2.625) 3.488 5.172 ( 0.151 -2.291 2.625) 3.488 5.243 ( -0.766 -1.171 -5.716) 5.884 5.243 ( 0.766 -1.171 5.716) 5.884 5.683 ( 0.208 3.122 -3.413) 4.630 5.683 ( -0.208 3.122 3.413) 4.630 5.881 ( 0.309 0.908 -4.825) 4.919 5.881 ( -0.309 0.908 4.825) 4.919 ======================= Grid point 169 (64/72) ======================= q-point: ( 0.12 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 0.210 3.071 -1.968) 3.654 0.566 ( 0.260 0.988 0.080) 1.025 0.635 ( 1.170 2.456 -1.029) 2.909 0.723 ( 2.170 2.309 3.628) 4.817 0.754 ( 1.196 2.301 0.400) 2.625 0.796 ( 0.375 3.374 0.330) 3.411 0.866 ( -0.186 0.934 -0.734) 1.202 0.895 ( 0.011 0.587 0.331) 0.674 0.950 ( -0.909 -0.749 0.733) 1.387 1.002 ( -0.762 -1.089 1.525) 2.023 1.068 ( -0.704 1.512 -2.455) 2.968 1.090 ( -1.491 1.128 -1.445) 2.363 1.134 ( 1.395 1.223 -1.410) 2.330 1.223 ( -0.562 2.839 4.494) 5.345 1.286 ( 0.321 -1.698 -2.858) 3.340 1.362 ( -1.741 -1.679 2.498) 3.477 1.379 ( -0.579 -2.892 -3.922) 4.908 1.464 ( 0.358 -2.457 3.408) 4.216 1.563 ( -7.224 5.523 -0.729) 9.122 1.695 ( 0.829 1.445 -0.253) 1.685 1.748 ( -4.970 3.502 -2.613) 6.617 1.778 ( 1.423 2.984 -2.509) 4.150 1.869 ( -2.819 2.675 -0.470) 3.914 1.907 ( -0.920 3.000 0.898) 3.264 1.988 ( 2.533 4.238 -4.629) 6.768 2.042 ( -1.471 0.126 -8.880) 9.002 2.111 ( 1.383 -0.189 -4.839) 5.036 2.180 ( -1.368 0.057 -13.342) 13.412 2.289 ( 0.679 1.202 0.068) 1.382 2.313 ( -0.630 -0.570 -0.963) 1.284 2.361 ( -1.617 0.182 1.317) 2.093 2.454 ( -0.372 -3.276 3.020) 4.471 2.489 ( 1.005 -0.436 0.142) 1.105 2.630 ( 0.852 1.927 4.196) 4.695 2.662 ( 0.816 -1.084 9.359) 9.457 2.728 ( 1.493 -0.939 -0.297) 1.788 2.749 ( 2.694 -1.918 2.296) 4.026 2.795 ( 3.711 -1.438 3.436) 5.258 2.901 ( -0.114 -2.938 -1.013) 3.109 2.985 ( 0.798 -3.979 3.858) 5.600 3.273 ( 0.100 -0.086 -2.200) 2.204 3.354 ( -0.343 1.831 4.686) 5.042 4.792 ( -1.351 4.214 0.281) 4.434 4.806 ( -0.667 4.245 -0.235) 4.303 4.971 ( -1.553 -0.667 -0.880) 1.905 5.013 ( -1.141 -1.293 0.729) 1.872 5.130 ( -0.468 -1.342 -3.384) 3.670 5.187 ( 1.898 1.062 -2.431) 3.262 5.238 ( 3.536 -0.684 -0.089) 3.603 5.348 ( 4.293 -1.519 4.365) 6.308 5.617 ( -2.994 4.333 -3.346) 6.240 5.689 ( -2.421 2.054 1.723) 3.612 5.809 ( -2.294 1.150 -4.643) 5.305 5.893 ( -3.831 -0.098 3.187) 4.985 ======================= Grid point 170 (65/72) ======================= q-point: ( 0.25 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 2.778 2.896 -2.219) 4.586 0.575 ( 1.467 3.403 -0.893) 3.812 0.656 ( 1.668 3.331 -0.062) 3.726 0.752 ( 1.167 3.128 -0.728) 3.417 0.797 ( 0.138 0.538 0.817) 0.988 0.812 ( 0.562 1.506 -1.139) 1.970 0.852 ( 0.247 0.633 1.368) 1.528 0.884 ( -1.435 -0.005 0.158) 1.443 0.959 ( -0.102 -0.513 1.295) 1.397 0.991 ( -1.517 -0.250 2.662) 3.074 1.047 ( -2.785 0.607 1.081) 3.048 1.065 ( 0.830 2.801 -0.496) 2.963 1.156 ( 1.548 0.517 0.368) 1.673 1.236 ( -0.944 0.155 1.745) 1.990 1.271 ( -0.169 0.160 -1.324) 1.344 1.326 ( -2.107 -1.285 0.405) 2.501 1.362 ( 1.345 -3.258 -2.606) 4.383 1.435 ( -5.662 4.847 -0.878) 7.505 1.518 ( 1.310 -3.782 1.920) 4.439 1.603 ( -5.696 4.902 -3.127) 8.139 1.677 ( -2.638 -2.001 -4.553) 5.630 1.760 ( -1.114 0.211 -8.882) 8.954 1.808 ( -0.463 -1.043 -2.944) 3.158 1.852 ( 1.812 1.201 -7.438) 7.749 1.919 ( -1.745 -1.501 -0.537) 2.364 1.991 ( -3.880 -5.023 -3.291) 7.150 2.019 ( -1.282 -0.111 -6.248) 6.380 2.068 ( -2.431 -3.366 -3.258) 5.277 2.245 ( -2.036 -0.855 -0.268) 2.224 2.327 ( -2.408 -1.055 0.681) 2.716 2.371 ( 4.767 4.941 0.294) 6.872 2.483 ( 0.835 -1.167 0.821) 1.654 2.549 ( 4.539 2.291 0.988) 5.180 2.661 ( 0.083 1.339 1.966) 2.380 2.729 ( 0.352 1.421 1.060) 1.807 2.768 ( 1.645 -0.130 -0.869) 1.865 2.850 ( 2.368 -0.514 5.472) 5.984 2.880 ( 2.299 -0.221 5.414) 5.886 2.919 ( 2.625 -0.224 0.492) 2.681 3.047 ( 0.132 -0.886 5.871) 5.939 3.271 ( 1.471 -0.214 -0.253) 1.508 3.395 ( -0.837 3.867 4.578) 6.051 4.780 ( -0.355 1.422 0.371) 1.512 4.792 ( -0.421 1.498 -0.212) 1.570 4.925 ( -2.875 -3.268 -0.743) 4.415 4.983 ( -3.489 -4.492 1.261) 5.826 5.091 ( 1.032 0.833 -4.913) 5.089 5.161 ( 0.664 -1.746 -7.081) 7.323 5.325 ( 4.898 4.282 1.848) 6.763 5.453 ( 3.859 -0.452 1.795) 4.280 5.543 ( -1.920 5.134 -1.538) 5.693 5.663 ( -2.937 0.892 2.085) 3.711 5.719 ( -2.801 0.981 -3.145) 4.324 5.835 ( -6.161 -1.310 2.241) 6.685 ======================= Grid point 171 (66/72) ======================= q-point: ( 0.38 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 4.161 1.931 -0.953) 4.685 0.599 ( 2.563 3.287 -0.214) 4.174 0.671 ( 1.324 2.569 -2.469) 3.801 0.745 ( -1.639 0.353 -1.654) 2.355 0.789 ( 0.319 0.844 -0.548) 1.056 0.811 ( -0.190 2.666 0.910) 2.824 0.841 ( -1.113 0.060 -0.082) 1.117 0.876 ( -1.135 0.233 -0.193) 1.174 0.959 ( -0.450 1.010 -0.368) 1.165 1.014 ( -1.968 0.445 3.742) 4.251 1.048 ( -0.426 0.992 4.970) 5.086 1.080 ( -0.006 -0.982 3.242) 3.387 1.180 ( 1.987 0.745 -1.113) 2.396 1.242 ( -0.516 -0.538 0.448) 0.870 1.261 ( 0.398 0.543 -0.737) 0.998 1.298 ( -2.937 2.250 0.023) 3.700 1.359 ( 2.300 -5.209 -2.066) 6.057 1.383 ( -0.075 -0.239 -0.439) 0.505 1.467 ( -1.804 -0.377 -4.516) 4.878 1.538 ( -2.720 -1.709 -5.389) 6.274 1.592 ( 0.606 -3.539 -6.745) 7.641 1.635 ( 0.927 -4.525 -1.760) 4.943 1.747 ( -4.613 -6.756 -3.705) 8.980 1.813 ( -4.605 -6.302 0.121) 7.806 1.846 ( -0.661 -2.131 -2.931) 3.684 1.914 ( -3.584 -2.699 -2.721) 5.247 1.974 ( 1.296 0.279 -0.332) 1.367 2.010 ( -1.909 -2.240 0.102) 2.945 2.246 ( 1.545 1.030 0.061) 1.858 2.303 ( -1.593 -0.406 0.441) 1.702 2.439 ( 3.113 2.811 0.047) 4.195 2.489 ( -0.248 -0.240 -0.175) 0.387 2.637 ( 3.964 2.530 1.298) 4.878 2.682 ( 0.373 1.554 1.594) 2.257 2.733 ( -0.326 0.719 -0.679) 1.041 2.752 ( -1.073 1.692 -1.723) 2.642 2.909 ( 2.269 0.306 0.848) 2.441 2.946 ( 1.159 0.533 0.477) 1.362 3.014 ( 3.187 2.243 5.101) 6.420 3.097 ( -1.122 1.984 4.113) 4.702 3.317 ( 3.374 1.881 1.122) 4.022 3.417 ( -1.940 5.709 2.847) 6.668 4.789 ( 0.965 -1.185 -0.027) 1.528 4.800 ( 1.937 -2.165 0.298) 2.920 4.867 ( -3.205 -3.878 -0.530) 5.059 4.933 ( -4.960 -6.006 1.919) 8.023 5.053 ( 0.728 0.630 -4.458) 4.561 5.075 ( -0.581 -0.646 -6.651) 6.707 5.411 ( 3.848 4.623 0.333) 6.024 5.486 ( -0.475 2.075 -0.538) 2.196 5.540 ( 1.789 3.170 0.036) 3.640 5.620 ( -3.284 0.624 -0.114) 3.345 5.686 ( 0.204 0.860 0.964) 1.308 5.769 ( -4.619 -1.897 2.286) 5.492 ======================= Grid point 172 (67/72) ======================= q-point: (-0.50 0.33 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( -2.778 0.807 0.047) 2.894 0.636 ( 2.778 0.807 -0.047) 2.894 0.665 ( -4.208 1.165 -0.452) 4.389 0.665 ( 4.208 1.165 0.452) 4.389 0.816 ( -1.861 0.221 -0.008) 1.874 0.816 ( 1.861 0.221 0.008) 1.874 0.835 ( -2.540 3.402 -0.140) 4.248 0.835 ( 2.540 3.402 0.140) 4.248 0.983 ( -3.210 0.148 -0.012) 3.214 0.983 ( 3.210 0.148 0.012) 3.214 1.102 ( -1.819 -1.490 -0.082) 2.353 1.102 ( 1.819 -1.490 0.082) 2.353 1.204 ( -0.491 0.774 -0.153) 0.929 1.204 ( 0.491 0.774 0.153) 0.929 1.270 ( -1.045 1.625 -0.010) 1.931 1.270 ( 1.045 1.625 0.010) 1.931 1.372 ( -2.853 -4.176 0.000) 5.058 1.372 ( 2.853 -4.176 -0.000) 5.058 1.452 ( -3.557 -0.211 -0.101) 3.565 1.452 ( 3.557 -0.211 0.101) 3.565 1.600 ( -6.774 -8.254 -0.097) 10.678 1.600 ( 6.774 -8.254 0.097) 10.678 1.719 ( -6.243 -8.924 0.075) 10.891 1.719 ( 6.243 -8.924 -0.075) 10.891 1.851 ( -2.380 -0.487 -0.050) 2.429 1.851 ( 2.380 -0.487 0.050) 2.429 1.993 ( -1.014 -0.365 0.025) 1.078 1.993 ( 1.014 -0.365 -0.025) 1.078 2.277 ( -1.900 0.382 0.005) 1.938 2.277 ( 1.900 0.382 -0.005) 1.938 2.475 ( -1.364 1.056 -0.057) 1.725 2.475 ( 1.364 1.056 0.057) 1.725 2.697 ( -2.367 1.185 0.027) 2.647 2.697 ( 2.367 1.185 -0.027) 2.647 2.717 ( -1.456 2.167 -0.117) 2.614 2.717 ( 1.456 2.167 0.117) 2.614 2.946 ( -1.333 0.479 -0.017) 1.417 2.946 ( 1.333 0.479 0.017) 1.417 3.091 ( -2.458 3.057 -0.126) 3.925 3.091 ( 2.458 3.057 0.126) 3.925 3.386 ( -3.597 4.926 0.010) 6.100 3.386 ( 3.597 4.926 -0.010) 6.100 4.816 ( -2.453 -3.080 -0.007) 3.938 4.816 ( 2.453 -3.080 0.007) 3.938 4.860 ( -4.723 -5.126 0.005) 6.970 4.860 ( 4.723 -5.126 -0.005) 6.970 5.032 ( -0.186 0.179 -0.061) 0.265 5.032 ( 0.186 0.179 0.061) 0.265 5.459 ( -2.182 3.360 -0.000) 4.007 5.459 ( 2.182 3.360 0.000) 4.007 5.572 ( -2.435 1.671 -0.001) 2.953 5.572 ( 2.435 1.671 0.001) 2.953 5.723 ( -2.859 -0.483 -0.000) 2.899 5.723 ( 2.859 -0.483 0.000) 2.899 ======================= Grid point 177 (68/72) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( -0.293 0.000 -1.658) 1.684 0.563 ( 0.293 0.000 1.658) 1.684 0.673 ( -0.145 0.000 -2.886) 2.890 0.673 ( 0.145 0.000 2.886) 2.890 0.802 ( -0.063 0.000 -0.021) 0.066 0.802 ( 0.063 0.000 0.021) 0.066 0.896 ( -0.165 0.000 -0.584) 0.607 0.896 ( 0.165 0.000 0.584) 0.607 0.963 ( -0.100 0.000 -3.088) 3.090 0.963 ( 0.100 0.000 3.088) 3.090 1.097 ( 0.093 0.000 -0.203) 0.223 1.097 ( -0.093 0.000 0.203) 0.223 1.225 ( 0.003 0.000 -4.132) 4.132 1.225 ( -0.003 0.000 4.132) 4.132 1.290 ( 0.006 0.000 -4.625) 4.625 1.290 ( -0.006 0.000 4.625) 4.625 1.403 ( -0.050 0.000 -3.456) 3.457 1.403 ( 0.050 0.000 3.456) 3.457 1.683 ( 0.033 0.000 -0.417) 0.418 1.683 ( -0.033 0.000 0.417) 0.418 1.827 ( 0.115 0.000 -2.241) 2.244 1.827 ( -0.115 0.000 2.241) 2.244 1.988 ( 0.003 0.000 -0.529) 0.529 1.988 ( -0.003 0.000 0.529) 0.529 2.089 ( 0.131 0.000 -3.784) 3.786 2.089 ( -0.131 0.000 3.784) 3.786 2.258 ( -0.113 0.000 -5.106) 5.107 2.258 ( 0.113 0.000 5.106) 5.107 2.277 ( -0.038 -0.000 -1.550) 1.551 2.277 ( 0.038 -0.000 1.550) 1.551 2.374 ( -0.029 0.000 -1.982) 1.982 2.374 ( 0.029 0.000 1.982) 1.982 2.499 ( -0.034 0.000 -11.957) 11.957 2.499 ( 0.034 0.000 11.957) 11.957 2.630 ( -0.014 0.000 -2.092) 2.092 2.630 ( 0.014 0.000 2.092) 2.092 2.723 ( -0.038 0.000 -1.897) 1.898 2.723 ( 0.038 0.000 1.897) 1.898 2.886 ( -0.012 0.000 -0.137) 0.138 2.886 ( 0.012 0.000 0.137) 0.138 3.315 ( -0.017 0.000 -4.846) 4.846 3.315 ( 0.017 0.000 4.846) 4.846 4.913 ( 0.499 0.000 -1.387) 1.474 4.913 ( -0.499 0.000 1.387) 1.474 4.948 ( 0.080 -0.000 -0.261) 0.273 4.948 ( -0.080 -0.000 0.261) 0.273 5.182 ( -0.147 0.000 -1.650) 1.656 5.182 ( 0.147 0.000 1.650) 1.656 5.217 ( 0.503 0.000 -0.536) 0.736 5.217 ( -0.503 0.000 0.536) 0.736 5.716 ( 0.402 0.000 -0.962) 1.043 5.716 ( -0.402 0.000 0.962) 1.043 5.890 ( 0.273 0.000 -3.753) 3.763 5.890 ( -0.273 0.000 3.753) 3.763 ======================= Grid point 181 (69/72) ======================= q-point: ( 0.12 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( -0.471 -0.000 0.024) 0.471 0.589 ( 0.066 -0.000 2.205) 2.206 0.669 ( 2.604 -0.000 -1.492) 3.001 0.727 ( 2.075 -0.000 3.173) 3.791 0.806 ( 0.340 0.000 0.292) 0.448 0.813 ( 0.707 -0.000 0.554) 0.898 0.888 ( -0.802 0.000 -1.746) 1.921 0.894 ( 0.377 -0.000 -0.434) 0.574 0.943 ( 0.265 -0.000 -0.258) 0.370 0.987 ( -1.386 0.000 2.245) 2.638 1.073 ( -0.446 -0.000 -2.140) 2.186 1.080 ( -0.898 0.000 -0.942) 1.302 1.192 ( -0.470 -0.000 -0.708) 0.850 1.234 ( -0.616 0.000 -0.204) 0.649 1.282 ( 0.425 -0.000 0.703) 0.821 1.338 ( -0.066 0.000 2.601) 2.602 1.351 ( -1.506 0.000 -3.448) 3.763 1.437 ( -0.217 -0.000 3.525) 3.532 1.663 ( -2.995 -0.000 -0.525) 3.041 1.671 ( -2.079 0.000 0.597) 2.163 1.786 ( 0.248 0.000 -4.664) 4.671 1.817 ( -2.220 -0.000 -1.278) 2.561 1.945 ( -2.773 0.000 -4.022) 4.885 1.955 ( -4.230 -0.000 -0.182) 4.234 2.002 ( -5.450 0.000 -1.689) 5.706 2.021 ( -8.968 0.000 0.313) 8.973 2.079 ( -2.130 0.000 -12.845) 13.021 2.181 ( 0.802 0.000 -12.554) 12.579 2.308 ( -1.584 -0.000 0.674) 1.721 2.325 ( -0.906 -0.000 -0.073) 0.909 2.376 ( 1.877 -0.000 -0.842) 2.057 2.407 ( 2.740 0.000 1.367) 3.062 2.474 ( 5.351 0.000 -0.165) 5.354 2.638 ( 1.904 0.000 7.957) 8.181 2.669 ( 1.687 -0.000 0.647) 1.807 2.702 ( 4.526 0.000 6.414) 7.850 2.734 ( 1.834 0.000 1.853) 2.607 2.782 ( 1.386 0.000 5.163) 5.345 2.896 ( 1.831 0.000 -1.068) 2.120 2.921 ( 3.181 0.000 2.509) 4.051 3.271 ( 0.263 0.000 -3.123) 3.134 3.373 ( -0.049 0.000 5.788) 5.788 4.881 ( -2.769 0.000 -0.497) 2.814 4.890 ( -3.126 -0.000 0.265) 3.137 4.918 ( -2.528 0.000 -0.751) 2.637 4.927 ( -2.866 -0.000 1.256) 3.129 5.147 ( 2.120 -0.000 -5.784) 6.160 5.171 ( 2.454 0.000 -5.356) 5.892 5.292 ( 4.816 0.000 2.907) 5.626 5.299 ( 3.362 -0.000 6.002) 6.880 5.683 ( -1.362 -0.000 -2.749) 3.068 5.686 ( -2.423 0.000 -1.543) 2.872 5.828 ( -2.711 0.000 -3.369) 4.324 5.887 ( -4.611 0.000 2.803) 5.396 ======================= Grid point 183 (70/72) ======================= q-point: ( 0.25 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 1.201 -0.000 0.099) 1.205 0.615 ( 0.581 -0.000 1.818) 1.908 0.708 ( 3.157 -0.000 -1.174) 3.369 0.789 ( 0.228 -0.000 1.513) 1.530 0.809 ( 0.452 0.000 -1.415) 1.486 0.815 ( 0.697 -0.000 -1.160) 1.353 0.867 ( -1.352 0.000 -2.710) 3.029 0.871 ( 0.356 -0.000 -0.472) 0.591 0.953 ( 0.454 0.000 1.468) 1.537 0.987 ( -0.435 0.000 3.000) 3.031 1.064 ( -1.750 0.000 1.563) 2.346 1.066 ( -1.013 -0.000 1.542) 1.845 1.180 ( -0.080 -0.000 -0.440) 0.447 1.234 ( -0.448 -0.000 1.530) 1.594 1.277 ( -0.534 0.000 -1.374) 1.474 1.296 ( -0.172 0.000 -2.271) 2.277 1.348 ( -0.634 0.000 0.694) 0.940 1.473 ( 0.172 -0.000 2.126) 2.133 1.567 ( -6.292 -0.000 -2.427) 6.744 1.586 ( -6.878 0.000 -2.375) 7.277 1.707 ( -6.626 -0.000 -4.094) 7.789 1.743 ( -1.224 0.000 -4.456) 4.621 1.813 ( -6.318 -0.000 -9.672) 11.553 1.831 ( -7.771 0.000 -2.879) 8.287 1.874 ( 0.000 -0.000 -4.585) 4.585 1.929 ( -2.037 0.000 0.771) 2.178 2.003 ( -0.242 0.000 -1.971) 1.986 2.038 ( -0.439 0.000 -11.445) 11.453 2.278 ( -1.345 0.000 -0.874) 1.604 2.299 ( -1.181 -0.000 1.240) 1.712 2.430 ( 3.091 -0.000 0.264) 3.102 2.460 ( 1.820 0.000 0.575) 1.909 2.574 ( 5.547 -0.000 0.778) 5.602 2.698 ( 0.302 0.000 1.248) 1.284 2.701 ( 2.083 -0.000 -0.284) 2.102 2.776 ( 0.395 0.000 2.451) 2.482 2.854 ( 2.508 -0.000 2.286) 3.394 2.883 ( 4.564 0.000 8.148) 9.339 2.926 ( 3.530 0.000 -0.642) 3.588 3.029 ( 3.096 0.000 5.887) 6.651 3.268 ( 2.135 0.000 -0.390) 2.171 3.437 ( -0.152 0.000 5.972) 5.974 4.826 ( -3.499 0.000 0.474) 3.531 4.834 ( -3.161 0.000 -0.311) 3.176 4.864 ( -2.668 -0.000 -1.163) 2.911 4.891 ( -3.373 -0.000 1.601) 3.734 5.116 ( 1.812 -0.000 -6.438) 6.688 5.133 ( 1.588 0.000 -8.014) 8.170 5.403 ( 5.420 -0.000 0.917) 5.497 5.420 ( 3.561 0.000 4.665) 5.869 5.628 ( -2.110 -0.000 -1.541) 2.613 5.633 ( -1.355 0.000 -1.447) 1.982 5.747 ( -3.324 -0.000 -1.382) 3.600 5.812 ( -7.104 0.000 1.974) 7.373 ======================= Grid point 185 (71/72) ======================= q-point: ( 0.38 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 3.099 0.000 0.038) 3.099 0.640 ( 0.319 -0.000 1.256) 1.296 0.710 ( -0.214 -0.000 -3.843) 3.849 0.743 ( -1.688 0.000 -3.354) 3.755 0.800 ( 0.731 -0.000 -0.435) 0.851 0.830 ( 0.169 0.000 0.136) 0.217 0.864 ( 2.681 -0.000 -0.497) 2.727 0.868 ( 0.609 0.000 -0.475) 0.772 0.993 ( 0.068 0.000 3.130) 3.131 1.008 ( -4.354 -0.000 1.095) 4.490 1.038 ( 0.216 0.000 3.379) 3.386 1.066 ( -3.118 -0.000 4.483) 5.461 1.200 ( 2.164 0.000 -0.219) 2.175 1.235 ( -0.191 -0.000 -2.065) 2.074 1.268 ( 0.992 -0.000 1.409) 1.723 1.291 ( 0.322 0.000 0.132) 0.348 1.350 ( -0.763 0.000 1.270) 1.482 1.389 ( -5.016 -0.000 -5.917) 7.757 1.440 ( -3.453 0.000 -5.496) 6.491 1.517 ( -1.919 -0.000 2.121) 2.860 1.567 ( -4.993 0.000 -2.410) 5.544 1.623 ( -4.469 -0.000 -6.560) 7.938 1.634 ( -2.867 0.000 -7.227) 7.775 1.695 ( -5.829 0.000 -1.266) 5.965 1.843 ( 1.339 -0.000 -3.295) 3.557 1.898 ( -1.781 0.000 -2.719) 3.250 1.978 ( 1.199 0.000 -0.801) 1.442 1.992 ( -0.161 -0.000 0.191) 0.250 2.271 ( 0.709 0.000 -0.162) 0.727 2.292 ( -0.690 -0.000 0.383) 0.789 2.470 ( 1.500 -0.000 0.150) 1.507 2.481 ( 0.767 0.000 -0.172) 0.786 2.659 ( 3.023 -0.000 1.871) 3.555 2.706 ( -0.290 0.000 0.863) 0.910 2.724 ( 1.803 0.000 -1.641) 2.438 2.774 ( -1.550 0.000 -0.296) 1.578 2.913 ( 2.679 -0.000 0.635) 2.753 2.952 ( 1.154 0.000 0.028) 1.154 3.043 ( 4.472 -0.000 4.403) 6.275 3.116 ( 0.394 0.000 4.150) 4.169 3.338 ( 5.150 0.000 1.695) 5.422 3.479 ( -2.084 0.000 3.953) 4.469 4.790 ( -1.097 0.000 0.352) 1.152 4.791 ( -1.474 0.000 -0.323) 1.509 4.813 ( -2.081 -0.000 -0.813) 2.234 4.851 ( -3.467 -0.000 1.150) 3.653 5.065 ( 0.449 -0.441 -5.985) 6.018 5.065 ( 0.465 0.441 -5.652) 5.688 5.469 ( 3.020 -0.000 -1.198) 3.249 5.495 ( 1.228 0.000 1.324) 1.805 5.586 ( -0.886 0.000 -1.208) 1.498 5.612 ( -1.256 -0.000 0.386) 1.314 5.712 ( -1.150 -0.000 1.602) 1.972 5.734 ( -4.076 0.000 2.025) 4.551 ======================= Grid point 187 (72/72) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( -2.976 0.000 -0.014) 2.976 0.644 ( 2.976 0.000 0.014) 2.977 0.680 ( -2.255 0.000 -0.655) 2.348 0.680 ( 2.255 0.000 0.655) 2.348 0.819 ( -1.129 0.000 -0.004) 1.129 0.819 ( 1.129 0.000 0.004) 1.129 0.893 ( -1.197 0.000 -0.073) 1.200 0.893 ( 1.197 0.000 0.073) 1.200 0.972 ( -2.010 0.000 -0.041) 2.010 0.972 ( 2.010 0.000 0.041) 2.010 1.081 ( -0.655 0.000 0.009) 0.655 1.081 ( 0.655 0.000 -0.009) 0.655 1.213 ( 0.802 0.000 -0.880) 1.190 1.213 ( -0.802 0.000 0.880) 1.190 1.292 ( -0.628 0.000 -0.016) 0.629 1.292 ( 0.628 0.000 0.016) 0.629 1.316 ( -0.421 0.000 -0.023) 0.421 1.316 ( 0.421 0.000 0.023) 0.421 1.452 ( -5.544 0.000 -0.007) 5.544 1.452 ( 5.544 0.000 0.007) 5.544 1.519 ( -2.292 0.000 0.025) 2.292 1.519 ( 2.292 0.000 -0.025) 2.292 1.614 ( -3.187 0.000 0.041) 3.187 1.614 ( 3.187 0.000 -0.041) 3.187 1.850 ( -1.751 0.000 -0.028) 1.751 1.850 ( 1.751 0.000 0.028) 1.751 1.992 ( -0.363 0.000 -0.004) 0.364 1.992 ( 0.363 0.000 0.004) 0.364 2.284 ( -0.677 0.000 -0.007) 0.677 2.284 ( 0.677 0.000 0.007) 0.677 2.484 ( -0.228 0.000 -0.068) 0.238 2.484 ( 0.228 0.000 0.068) 0.238 2.707 ( -0.872 0.000 0.022) 0.872 2.707 ( 0.872 0.000 -0.022) 0.872 2.737 ( -1.837 0.000 -0.209) 1.848 2.737 ( 1.837 0.000 0.209) 1.848 2.950 ( -1.268 0.000 -0.034) 1.269 2.950 ( 1.268 0.000 0.034) 1.269 3.124 ( -2.411 0.000 0.142) 2.415 3.124 ( 2.411 0.000 -0.142) 2.415 3.440 ( -5.139 0.000 0.015) 5.139 3.440 ( 5.139 0.000 -0.015) 5.139 4.783 ( -0.714 0.000 0.002) 0.714 4.783 ( 0.714 0.000 -0.002) 0.714 4.805 ( -2.447 0.000 0.004) 2.447 4.805 ( 2.447 0.000 -0.004) 2.447 5.034 ( -0.049 0.000 -0.035) 0.060 5.034 ( 0.049 0.000 0.035) 0.060 5.494 ( -1.219 0.000 0.002) 1.219 5.494 ( 1.219 0.000 -0.002) 1.219 5.588 ( -1.455 0.000 0.001) 1.455 5.588 ( 1.455 0.000 -0.001) 1.455 5.718 ( -0.287 0.000 -0.001) 0.287 5.718 ( 0.287 0.000 0.001) 0.287 =================== 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 3/10368 10.0 4.092 4.860 4.785 0.000 0.280 0.000 3/10368 20.0 1.374 1.584 1.818 0.000 0.074 0.000 3/10368 30.0 0.912 1.005 1.343 0.000 0.042 0.000 3/10368 40.0 0.711 0.764 1.117 0.000 0.030 0.000 3/10368 50.0 0.588 0.623 0.957 0.000 0.023 0.000 3/10368 60.0 0.503 0.528 0.834 0.000 0.019 0.000 3/10368 70.0 0.440 0.458 0.737 0.000 0.016 0.000 3/10368 80.0 0.391 0.405 0.659 0.000 0.013 0.000 3/10368 90.0 0.352 0.363 0.595 0.000 0.012 0.000 3/10368 100.0 0.320 0.329 0.543 0.000 0.011 0.000 3/10368 110.0 0.294 0.301 0.498 0.000 0.009 0.000 3/10368 120.0 0.271 0.277 0.460 0.000 0.009 0.000 3/10368 130.0 0.252 0.257 0.428 0.000 0.008 0.000 3/10368 140.0 0.235 0.239 0.399 0.000 0.007 0.000 3/10368 150.0 0.220 0.224 0.374 0.000 0.007 0.000 3/10368 160.0 0.207 0.211 0.352 0.000 0.006 0.000 3/10368 170.0 0.196 0.199 0.332 0.000 0.006 0.000 3/10368 180.0 0.185 0.188 0.315 0.000 0.006 0.000 3/10368 190.0 0.176 0.178 0.299 0.000 0.005 0.000 3/10368 200.0 0.167 0.170 0.285 0.000 0.005 0.000 3/10368 210.0 0.160 0.162 0.271 0.000 0.005 0.000 3/10368 220.0 0.153 0.155 0.260 0.000 0.005 0.000 3/10368 230.0 0.146 0.148 0.249 0.000 0.004 0.000 3/10368 240.0 0.140 0.142 0.239 0.000 0.004 0.000 3/10368 250.0 0.135 0.136 0.229 0.000 0.004 0.000 3/10368 260.0 0.130 0.131 0.221 0.000 0.004 0.000 3/10368 270.0 0.125 0.126 0.213 0.000 0.004 0.000 3/10368 280.0 0.121 0.122 0.205 0.000 0.004 0.000 3/10368 290.0 0.117 0.118 0.198 0.000 0.003 0.000 3/10368 300.0 0.113 0.114 0.192 0.000 0.003 0.000 3/10368 310.0 0.109 0.110 0.186 0.000 0.003 0.000 3/10368 320.0 0.106 0.107 0.180 0.000 0.003 0.000 3/10368 330.0 0.103 0.104 0.175 0.000 0.003 0.000 3/10368 340.0 0.100 0.101 0.170 0.000 0.003 0.000 3/10368 350.0 0.097 0.098 0.165 0.000 0.003 0.000 3/10368 360.0 0.094 0.095 0.160 0.000 0.003 0.000 3/10368 370.0 0.092 0.093 0.156 0.000 0.003 0.000 3/10368 380.0 0.090 0.090 0.152 0.000 0.003 0.000 3/10368 390.0 0.087 0.088 0.148 0.000 0.002 0.000 3/10368 400.0 0.085 0.086 0.145 0.000 0.002 0.000 3/10368 410.0 0.083 0.084 0.141 0.000 0.002 0.000 3/10368 420.0 0.081 0.082 0.138 0.000 0.002 0.000 3/10368 430.0 0.079 0.080 0.135 0.000 0.002 0.000 3/10368 440.0 0.077 0.078 0.132 0.000 0.002 0.000 3/10368 450.0 0.076 0.076 0.129 0.000 0.002 0.000 3/10368 460.0 0.074 0.075 0.126 0.000 0.002 0.000 3/10368 470.0 0.073 0.073 0.123 0.000 0.002 0.000 3/10368 480.0 0.071 0.072 0.121 0.000 0.002 0.000 3/10368 490.0 0.070 0.070 0.118 0.000 0.002 0.000 3/10368 500.0 0.068 0.069 0.116 0.000 0.002 0.000 3/10368 510.0 0.067 0.067 0.114 0.000 0.002 0.000 3/10368 520.0 0.066 0.066 0.112 0.000 0.002 0.000 3/10368 530.0 0.064 0.065 0.109 0.000 0.002 0.000 3/10368 540.0 0.063 0.064 0.107 0.000 0.002 0.000 3/10368 550.0 0.062 0.063 0.105 0.000 0.002 0.000 3/10368 560.0 0.061 0.061 0.104 0.000 0.002 0.000 3/10368 570.0 0.060 0.060 0.102 0.000 0.002 0.000 3/10368 580.0 0.059 0.059 0.100 0.000 0.002 0.000 3/10368 590.0 0.058 0.058 0.098 0.000 0.002 0.000 3/10368 600.0 0.057 0.057 0.097 0.000 0.002 0.000 3/10368 610.0 0.056 0.056 0.095 0.000 0.002 0.000 3/10368 620.0 0.055 0.056 0.094 0.000 0.002 0.000 3/10368 630.0 0.054 0.055 0.092 0.000 0.002 0.000 3/10368 640.0 0.053 0.054 0.091 0.000 0.002 0.000 3/10368 650.0 0.053 0.053 0.089 0.000 0.001 0.000 3/10368 660.0 0.052 0.052 0.088 0.000 0.001 0.000 3/10368 670.0 0.051 0.051 0.087 0.000 0.001 0.000 3/10368 680.0 0.050 0.051 0.085 0.000 0.001 0.000 3/10368 690.0 0.050 0.050 0.084 0.000 0.001 0.000 3/10368 700.0 0.049 0.049 0.083 0.000 0.001 0.000 3/10368 710.0 0.048 0.049 0.082 0.000 0.001 0.000 3/10368 720.0 0.048 0.048 0.081 0.000 0.001 0.000 3/10368 730.0 0.047 0.047 0.080 0.000 0.001 0.000 3/10368 740.0 0.046 0.047 0.079 0.000 0.001 0.000 3/10368 750.0 0.046 0.046 0.077 0.000 0.001 0.000 3/10368 760.0 0.045 0.045 0.076 0.000 0.001 0.000 3/10368 770.0 0.044 0.045 0.075 0.000 0.001 0.000 3/10368 780.0 0.044 0.044 0.075 0.000 0.001 0.000 3/10368 790.0 0.043 0.044 0.074 0.000 0.001 0.000 3/10368 800.0 0.043 0.043 0.073 0.000 0.001 0.000 3/10368 810.0 0.042 0.043 0.072 0.000 0.001 0.000 3/10368 820.0 0.042 0.042 0.071 0.000 0.001 0.000 3/10368 830.0 0.041 0.042 0.070 0.000 0.001 0.000 3/10368 840.0 0.041 0.041 0.069 0.000 0.001 0.000 3/10368 850.0 0.040 0.041 0.068 0.000 0.001 0.000 3/10368 860.0 0.040 0.040 0.068 0.000 0.001 0.000 3/10368 870.0 0.039 0.040 0.067 0.000 0.001 0.000 3/10368 880.0 0.039 0.039 0.066 0.000 0.001 0.000 3/10368 890.0 0.039 0.039 0.065 0.000 0.001 0.000 3/10368 900.0 0.038 0.038 0.065 0.000 0.001 0.000 3/10368 910.0 0.038 0.038 0.064 0.000 0.001 0.000 3/10368 920.0 0.037 0.038 0.063 0.000 0.001 0.000 3/10368 930.0 0.037 0.037 0.063 0.000 0.001 0.000 3/10368 940.0 0.036 0.037 0.062 0.000 0.001 0.000 3/10368 950.0 0.036 0.036 0.061 0.000 0.001 0.000 3/10368 960.0 0.036 0.036 0.061 0.000 0.001 0.000 3/10368 970.0 0.035 0.036 0.060 0.000 0.001 0.000 3/10368 980.0 0.035 0.035 0.059 0.000 0.001 0.000 3/10368 990.0 0.035 0.035 0.059 0.000 0.001 0.000 3/10368 1000.0 0.034 0.035 0.058 0.000 0.001 0.000 3/10368 Thermal conductivity related properties were written into "kappa-m864.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:10:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|