----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:54:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.101435550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.730426880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.044848009999999 Atomic positions (fractional): *1 N 0.54828704915066 0.09105611000467 0.94006095421504 14.007 2 N 0.04828704915066 0.40894388999533 0.05993904578496 14.007 3 N 0.45171295084934 0.59105611000467 0.55993904578496 14.007 4 N 0.95171295084934 0.90894388999533 0.44006095421504 14.007 5 N 0.45171295084934 0.90894388999533 0.05993904578496 14.007 6 N 0.95171295084934 0.59105611000467 0.94006095421504 14.007 7 N 0.54828704915066 0.40894388999533 0.44006095421504 14.007 8 N 0.04828704915066 0.09105611000467 0.55993904578496 14.007 *9 Br 0.25669285195338 0.78290993700428 0.45337790300386 79.904 10 Br 0.75669285195338 0.71709006299572 0.54662209699613 79.904 11 Br 0.74330714804662 0.28290993700428 0.04662209699614 79.904 12 Br 0.24330714804662 0.21709006299572 0.95337790300387 79.904 13 Br 0.74330714804662 0.21709006299572 0.54662209699613 79.904 14 Br 0.24330714804662 0.28290993700428 0.45337790300386 79.904 15 Br 0.25669285195338 0.71709006299572 0.95337790300387 79.904 16 Br 0.75669285195338 0.78290993700428 0.04662209699614 79.904 *17 Br 0.36966884744952 0.06266306106219 0.33825823914503 79.904 18 Br 0.86966884744952 0.43733693893781 0.66174176085497 79.904 19 Br 0.63033115255048 0.56266306106219 0.16174176085497 79.904 20 Br 0.13033115255048 0.93733693893781 0.83825823914503 79.904 21 Br 0.63033115255048 0.93733693893781 0.66174176085497 79.904 22 Br 0.13033115255048 0.56266306106219 0.33825823914503 79.904 23 Br 0.36966884744952 0.43733693893781 0.83825823914503 79.904 24 Br 0.86966884744952 0.06266306106219 0.16174176085497 79.904 *25 Br 0.10465809174320 0.91480401733948 0.27434441454033 79.904 26 Br 0.60465809174320 0.58519598266052 0.72565558545967 79.904 27 Br 0.89534190825680 0.41480401733948 0.22565558545967 79.904 28 Br 0.39534190825680 0.08519598266052 0.77434441454033 79.904 29 Br 0.89534190825680 0.08519598266052 0.72565558545967 79.904 30 Br 0.39534190825680 0.41480401733948 0.27434441454033 79.904 31 Br 0.10465809174320 0.58519598266052 0.77434441454033 79.904 32 Br 0.60465809174320 0.91480401733948 0.22565558545967 79.904 *33 Br 0.64051549193672 0.96912493420075 0.44565056810847 79.904 34 Br 0.14051549193672 0.53087506579925 0.55434943189153 79.904 35 Br 0.35948450806328 0.46912493420075 0.05434943189153 79.904 36 Br 0.85948450806328 0.03087506579925 0.94565056810847 79.904 37 Br 0.35948450806328 0.03087506579925 0.55434943189153 79.904 38 Br 0.85948450806328 0.46912493420075 0.44565056810847 79.904 39 Br 0.64051549193672 0.53087506579925 0.94565056810847 79.904 40 Br 0.14051549193672 0.96912493420075 0.05434943189153 79.904 *41 Br 0.16576055627689 0.21201922542345 0.18984240253039 79.904 42 Br 0.66576055627689 0.28798077457655 0.81015759746961 79.904 43 Br 0.83423944372311 0.71201922542345 0.31015759746961 79.904 44 Br 0.33423944372311 0.78798077457655 0.68984240253039 79.904 45 Br 0.83423944372311 0.78798077457655 0.81015759746961 79.904 46 Br 0.33423944372311 0.71201922542345 0.18984240253039 79.904 47 Br 0.16576055627689 0.28798077457655 0.68984240253039 79.904 48 Br 0.66576055627689 0.21201922542345 0.31015759746961 79.904 *49 Br 0.53443356429259 0.68779328416922 0.37615938872055 79.904 50 Br 0.03443356429259 0.81220671583078 0.62384061127945 79.904 51 Br 0.46556643570741 0.18779328416922 0.12384061127945 79.904 52 Br 0.96556643570741 0.31220671583078 0.87615938872055 79.904 53 Br 0.46556643570741 0.31220671583078 0.62384061127945 79.904 54 Br 0.96556643570741 0.18779328416922 0.37615938872055 79.904 55 Br 0.53443356429259 0.81220671583078 0.87615938872055 79.904 56 Br 0.03443356429259 0.68779328416922 0.12384061127945 79.904 *57 La 0.13746850021625 0.02029974075073 0.44097694357826 138.905 58 La 0.63746850021625 0.47970025924927 0.55902305642174 138.905 59 La 0.86253149978375 0.52029974075073 0.05902305642174 138.905 60 La 0.36253149978375 0.97970025924927 0.94097694357826 138.905 61 La 0.86253149978375 0.97970025924927 0.55902305642174 138.905 62 La 0.36253149978375 0.52029974075073 0.44097694357826 138.905 63 La 0.13746850021625 0.47970025924927 0.94097694357826 138.905 64 La 0.63746850021625 0.02029974075073 0.05902305642174 138.905 *65 La 0.34597751206181 0.96272931051838 0.17306425785304 138.905 66 La 0.84597751206181 0.53727068948162 0.82693574214696 138.905 67 La 0.65402248793819 0.46272931051838 0.32693574214696 138.905 68 La 0.15402248793819 0.03727068948162 0.67306425785304 138.905 69 La 0.65402248793819 0.03727068948162 0.82693574214696 138.905 70 La 0.15402248793819 0.46272931051838 0.17306425785304 138.905 71 La 0.34597751206181 0.53727068948162 0.67306425785304 138.905 72 La 0.84597751206181 0.96272931051838 0.32693574214696 138.905 *73 La 0.01006150128452 0.21858457726284 0.04976807046567 138.905 74 La 0.51006150128452 0.28141542273716 0.95023192953433 138.905 75 La 0.98993849871548 0.71858457726284 0.45023192953433 138.905 76 La 0.48993849871548 0.78141542273716 0.54976807046567 138.905 77 La 0.98993849871548 0.78141542273716 0.95023192953433 138.905 78 La 0.48993849871548 0.71858457726284 0.04976807046567 138.905 79 La 0.01006150128452 0.28141542273716 0.54976807046567 138.905 80 La 0.51006150128452 0.21858457726284 0.45023192953433 138.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.101435550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.730426880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.044848009999999 Atomic positions (fractional): *1 N 0.54828704915066 0.09105611000467 0.94006095421504 14.007 > 1 2 N 0.04828704915066 0.40894388999533 0.05993904578496 14.007 > 2 3 N 0.45171295084934 0.59105611000467 0.55993904578496 14.007 > 3 4 N 0.95171295084934 0.90894388999533 0.44006095421504 14.007 > 4 5 N 0.45171295084934 0.90894388999533 0.05993904578496 14.007 > 5 6 N 0.95171295084934 0.59105611000467 0.94006095421504 14.007 > 6 7 N 0.54828704915066 0.40894388999533 0.44006095421504 14.007 > 7 8 N 0.04828704915066 0.09105611000467 0.55993904578496 14.007 > 8 *9 Br 0.25669285195338 0.78290993700428 0.45337790300386 79.904 > 9 10 Br 0.75669285195338 0.71709006299572 0.54662209699613 79.904 > 10 11 Br 0.74330714804662 0.28290993700428 0.04662209699614 79.904 > 11 12 Br 0.24330714804662 0.21709006299572 0.95337790300387 79.904 > 12 13 Br 0.74330714804662 0.21709006299572 0.54662209699613 79.904 > 13 14 Br 0.24330714804662 0.28290993700428 0.45337790300386 79.904 > 14 15 Br 0.25669285195338 0.71709006299572 0.95337790300387 79.904 > 15 16 Br 0.75669285195338 0.78290993700428 0.04662209699614 79.904 > 16 *17 Br 0.36966884744952 0.06266306106219 0.33825823914503 79.904 > 17 18 Br 0.86966884744952 0.43733693893781 0.66174176085497 79.904 > 18 19 Br 0.63033115255048 0.56266306106219 0.16174176085497 79.904 > 19 20 Br 0.13033115255048 0.93733693893781 0.83825823914503 79.904 > 20 21 Br 0.63033115255048 0.93733693893781 0.66174176085497 79.904 > 21 22 Br 0.13033115255048 0.56266306106219 0.33825823914503 79.904 > 22 23 Br 0.36966884744952 0.43733693893781 0.83825823914503 79.904 > 23 24 Br 0.86966884744952 0.06266306106219 0.16174176085497 79.904 > 24 *25 Br 0.10465809174320 0.91480401733948 0.27434441454033 79.904 > 25 26 Br 0.60465809174320 0.58519598266052 0.72565558545967 79.904 > 26 27 Br 0.89534190825680 0.41480401733948 0.22565558545967 79.904 > 27 28 Br 0.39534190825680 0.08519598266052 0.77434441454033 79.904 > 28 29 Br 0.89534190825680 0.08519598266052 0.72565558545967 79.904 > 29 30 Br 0.39534190825680 0.41480401733948 0.27434441454033 79.904 > 30 31 Br 0.10465809174320 0.58519598266052 0.77434441454033 79.904 > 31 32 Br 0.60465809174320 0.91480401733948 0.22565558545967 79.904 > 32 *33 Br 0.64051549193672 0.96912493420075 0.44565056810847 79.904 > 33 34 Br 0.14051549193672 0.53087506579925 0.55434943189153 79.904 > 34 35 Br 0.35948450806328 0.46912493420075 0.05434943189153 79.904 > 35 36 Br 0.85948450806328 0.03087506579925 0.94565056810847 79.904 > 36 37 Br 0.35948450806328 0.03087506579925 0.55434943189153 79.904 > 37 38 Br 0.85948450806328 0.46912493420075 0.44565056810847 79.904 > 38 39 Br 0.64051549193672 0.53087506579925 0.94565056810847 79.904 > 39 40 Br 0.14051549193672 0.96912493420075 0.05434943189153 79.904 > 40 *41 Br 0.16576055627689 0.21201922542345 0.18984240253039 79.904 > 41 42 Br 0.66576055627689 0.28798077457655 0.81015759746961 79.904 > 42 43 Br 0.83423944372311 0.71201922542345 0.31015759746961 79.904 > 43 44 Br 0.33423944372311 0.78798077457655 0.68984240253039 79.904 > 44 45 Br 0.83423944372311 0.78798077457655 0.81015759746961 79.904 > 45 46 Br 0.33423944372311 0.71201922542345 0.18984240253039 79.904 > 46 47 Br 0.16576055627689 0.28798077457655 0.68984240253039 79.904 > 47 48 Br 0.66576055627689 0.21201922542345 0.31015759746961 79.904 > 48 *49 Br 0.53443356429259 0.68779328416922 0.37615938872055 79.904 > 49 50 Br 0.03443356429259 0.81220671583078 0.62384061127945 79.904 > 50 51 Br 0.46556643570741 0.18779328416922 0.12384061127945 79.904 > 51 52 Br 0.96556643570741 0.31220671583078 0.87615938872055 79.904 > 52 53 Br 0.46556643570741 0.31220671583078 0.62384061127945 79.904 > 53 54 Br 0.96556643570741 0.18779328416922 0.37615938872055 79.904 > 54 55 Br 0.53443356429259 0.81220671583078 0.87615938872055 79.904 > 55 56 Br 0.03443356429259 0.68779328416922 0.12384061127945 79.904 > 56 *57 La 0.13746850021625 0.02029974075073 0.44097694357826 138.905 > 57 58 La 0.63746850021625 0.47970025924927 0.55902305642174 138.905 > 58 59 La 0.86253149978375 0.52029974075073 0.05902305642174 138.905 > 59 60 La 0.36253149978375 0.97970025924927 0.94097694357826 138.905 > 60 61 La 0.86253149978375 0.97970025924927 0.55902305642174 138.905 > 61 62 La 0.36253149978375 0.52029974075073 0.44097694357826 138.905 > 62 63 La 0.13746850021625 0.47970025924927 0.94097694357826 138.905 > 63 64 La 0.63746850021625 0.02029974075073 0.05902305642174 138.905 > 64 *65 La 0.34597751206181 0.96272931051838 0.17306425785304 138.905 > 65 66 La 0.84597751206181 0.53727068948162 0.82693574214696 138.905 > 66 67 La 0.65402248793819 0.46272931051838 0.32693574214696 138.905 > 67 68 La 0.15402248793819 0.03727068948162 0.67306425785304 138.905 > 68 69 La 0.65402248793819 0.03727068948162 0.82693574214696 138.905 > 69 70 La 0.15402248793819 0.46272931051838 0.17306425785304 138.905 > 70 71 La 0.34597751206181 0.53727068948162 0.67306425785304 138.905 > 71 72 La 0.84597751206181 0.96272931051838 0.32693574214696 138.905 > 72 *73 La 0.01006150128452 0.21858457726284 0.04976807046567 138.905 > 73 74 La 0.51006150128452 0.28141542273716 0.95023192953433 138.905 > 74 75 La 0.98993849871548 0.71858457726284 0.45023192953433 138.905 > 75 76 La 0.48993849871548 0.78141542273716 0.54976807046567 138.905 > 76 77 La 0.98993849871548 0.78141542273716 0.95023192953433 138.905 > 77 78 La 0.48993849871548 0.71858457726284 0.04976807046567 138.905 > 78 79 La 0.01006150128452 0.28141542273716 0.54976807046567 138.905 > 79 80 La 0.51006150128452 0.21858457726284 0.45023192953433 138.905 > 80 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.101435550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.730426880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.044848009999999 Atomic positions (fractional): *1 N 0.54828704915066 0.09105611000467 0.94006095421504 14.007 > 1 2 N 0.04828704915066 0.40894388999533 0.05993904578496 14.007 > 2 3 N 0.45171295084934 0.59105611000467 0.55993904578496 14.007 > 3 4 N 0.95171295084934 0.90894388999533 0.44006095421504 14.007 > 4 5 N 0.45171295084934 0.90894388999533 0.05993904578496 14.007 > 5 6 N 0.95171295084934 0.59105611000467 0.94006095421504 14.007 > 6 7 N 0.54828704915066 0.40894388999533 0.44006095421504 14.007 > 7 8 N 0.04828704915066 0.09105611000467 0.55993904578496 14.007 > 8 *9 Br 0.25669285195338 0.78290993700428 0.45337790300386 79.904 > 9 10 Br 0.75669285195338 0.71709006299572 0.54662209699613 79.904 > 10 11 Br 0.74330714804662 0.28290993700428 0.04662209699614 79.904 > 11 12 Br 0.24330714804662 0.21709006299572 0.95337790300387 79.904 > 12 13 Br 0.74330714804662 0.21709006299572 0.54662209699613 79.904 > 13 14 Br 0.24330714804662 0.28290993700428 0.45337790300386 79.904 > 14 15 Br 0.25669285195338 0.71709006299572 0.95337790300387 79.904 > 15 16 Br 0.75669285195338 0.78290993700428 0.04662209699614 79.904 > 16 *17 Br 0.36966884744952 0.06266306106219 0.33825823914503 79.904 > 17 18 Br 0.86966884744952 0.43733693893781 0.66174176085497 79.904 > 18 19 Br 0.63033115255048 0.56266306106219 0.16174176085497 79.904 > 19 20 Br 0.13033115255048 0.93733693893781 0.83825823914503 79.904 > 20 21 Br 0.63033115255048 0.93733693893781 0.66174176085497 79.904 > 21 22 Br 0.13033115255048 0.56266306106219 0.33825823914503 79.904 > 22 23 Br 0.36966884744952 0.43733693893781 0.83825823914503 79.904 > 23 24 Br 0.86966884744952 0.06266306106219 0.16174176085497 79.904 > 24 *25 Br 0.10465809174320 0.91480401733948 0.27434441454033 79.904 > 25 26 Br 0.60465809174320 0.58519598266052 0.72565558545967 79.904 > 26 27 Br 0.89534190825680 0.41480401733948 0.22565558545967 79.904 > 27 28 Br 0.39534190825680 0.08519598266052 0.77434441454033 79.904 > 28 29 Br 0.89534190825680 0.08519598266052 0.72565558545967 79.904 > 29 30 Br 0.39534190825680 0.41480401733948 0.27434441454033 79.904 > 30 31 Br 0.10465809174320 0.58519598266052 0.77434441454033 79.904 > 31 32 Br 0.60465809174320 0.91480401733948 0.22565558545967 79.904 > 32 *33 Br 0.64051549193672 0.96912493420075 0.44565056810847 79.904 > 33 34 Br 0.14051549193672 0.53087506579925 0.55434943189153 79.904 > 34 35 Br 0.35948450806328 0.46912493420075 0.05434943189153 79.904 > 35 36 Br 0.85948450806328 0.03087506579925 0.94565056810847 79.904 > 36 37 Br 0.35948450806328 0.03087506579925 0.55434943189153 79.904 > 37 38 Br 0.85948450806328 0.46912493420075 0.44565056810847 79.904 > 38 39 Br 0.64051549193672 0.53087506579925 0.94565056810847 79.904 > 39 40 Br 0.14051549193672 0.96912493420075 0.05434943189153 79.904 > 40 *41 Br 0.16576055627689 0.21201922542345 0.18984240253039 79.904 > 41 42 Br 0.66576055627689 0.28798077457655 0.81015759746961 79.904 > 42 43 Br 0.83423944372311 0.71201922542345 0.31015759746961 79.904 > 43 44 Br 0.33423944372311 0.78798077457655 0.68984240253039 79.904 > 44 45 Br 0.83423944372311 0.78798077457655 0.81015759746961 79.904 > 45 46 Br 0.33423944372311 0.71201922542345 0.18984240253039 79.904 > 46 47 Br 0.16576055627689 0.28798077457655 0.68984240253039 79.904 > 47 48 Br 0.66576055627689 0.21201922542345 0.31015759746961 79.904 > 48 *49 Br 0.53443356429259 0.68779328416922 0.37615938872055 79.904 > 49 50 Br 0.03443356429259 0.81220671583078 0.62384061127945 79.904 > 50 51 Br 0.46556643570741 0.18779328416922 0.12384061127945 79.904 > 51 52 Br 0.96556643570741 0.31220671583078 0.87615938872055 79.904 > 52 53 Br 0.46556643570741 0.31220671583078 0.62384061127945 79.904 > 53 54 Br 0.96556643570741 0.18779328416922 0.37615938872055 79.904 > 54 55 Br 0.53443356429259 0.81220671583078 0.87615938872055 79.904 > 55 56 Br 0.03443356429259 0.68779328416922 0.12384061127945 79.904 > 56 *57 La 0.13746850021625 0.02029974075073 0.44097694357826 138.905 > 57 58 La 0.63746850021625 0.47970025924927 0.55902305642174 138.905 > 58 59 La 0.86253149978375 0.52029974075073 0.05902305642174 138.905 > 59 60 La 0.36253149978375 0.97970025924927 0.94097694357826 138.905 > 60 61 La 0.86253149978375 0.97970025924927 0.55902305642174 138.905 > 61 62 La 0.36253149978375 0.52029974075073 0.44097694357826 138.905 > 62 63 La 0.13746850021625 0.47970025924927 0.94097694357826 138.905 > 63 64 La 0.63746850021625 0.02029974075073 0.05902305642174 138.905 > 64 *65 La 0.34597751206181 0.96272931051838 0.17306425785304 138.905 > 65 66 La 0.84597751206181 0.53727068948162 0.82693574214696 138.905 > 66 67 La 0.65402248793819 0.46272931051838 0.32693574214696 138.905 > 67 68 La 0.15402248793819 0.03727068948162 0.67306425785304 138.905 > 68 69 La 0.65402248793819 0.03727068948162 0.82693574214696 138.905 > 69 70 La 0.15402248793819 0.46272931051838 0.17306425785304 138.905 > 70 71 La 0.34597751206181 0.53727068948162 0.67306425785304 138.905 > 71 72 La 0.84597751206181 0.96272931051838 0.32693574214696 138.905 > 72 *73 La 0.01006150128452 0.21858457726284 0.04976807046567 138.905 > 73 74 La 0.51006150128452 0.28141542273716 0.95023192953433 138.905 > 74 75 La 0.98993849871548 0.71858457726284 0.45023192953433 138.905 > 75 76 La 0.48993849871548 0.78141542273716 0.54976807046567 138.905 > 76 77 La 0.98993849871548 0.78141542273716 0.95023192953433 138.905 > 77 78 La 0.48993849871548 0.71858457726284 0.04976807046567 138.905 > 78 79 La 0.01006150128452 0.28141542273716 0.54976807046567 138.905 > 79 80 La 0.51006150128452 0.21858457726284 0.45023192953433 138.905 > 80 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9849299 0.0000000 0.0000000 0.0000000 4.9112949 0.0000000 0.0000000 0.0000000 4.8018291 -------------------------- Born effective charges -------------------------- 1 N -3.1372156 0.1256055 0.1955622 0.1767354 -4.0583180 -0.1170616 0.2615765 -0.0112042 -3.7231989 2 N -3.1372156 -0.1256055 -0.1955622 -0.1767354 -4.0583180 -0.1170616 -0.2615765 -0.0112042 -3.7231989 3 N -3.1372156 -0.1256055 0.1955622 -0.1767354 -4.0583180 0.1170616 0.2615765 0.0112042 -3.7231989 4 N -3.1372156 0.1256055 -0.1955622 0.1767354 -4.0583180 0.1170616 -0.2615765 0.0112042 -3.7231989 5 N -3.1372156 0.1256055 0.1955622 0.1767354 -4.0583180 -0.1170616 0.2615765 -0.0112042 -3.7231989 6 N -3.1372156 -0.1256055 -0.1955622 -0.1767354 -4.0583180 -0.1170616 -0.2615765 -0.0112042 -3.7231989 7 N -3.1372156 -0.1256055 0.1955622 -0.1767354 -4.0583180 0.1170616 0.2615765 0.0112042 -3.7231989 8 N -3.1372156 0.1256055 -0.1955622 0.1767354 -4.0583180 0.1170616 -0.2615765 0.0112042 -3.7231989 9 Br -2.0795551 0.3969236 -0.4100144 0.4502764 -1.5856505 0.0443475 -0.4217829 -0.0455372 -0.6091950 10 Br -2.0795551 -0.3969236 0.4100144 -0.4502764 -1.5856505 0.0443475 0.4217829 -0.0455372 -0.6091950 11 Br -2.0795551 -0.3969236 -0.4100144 -0.4502764 -1.5856505 -0.0443475 -0.4217829 0.0455372 -0.6091950 12 Br -2.0795551 0.3969236 0.4100144 0.4502764 -1.5856505 -0.0443475 0.4217829 0.0455372 -0.6091950 13 Br -2.0795551 0.3969236 -0.4100144 0.4502764 -1.5856505 0.0443475 -0.4217829 -0.0455372 -0.6091950 14 Br -2.0795551 -0.3969236 0.4100144 -0.4502764 -1.5856505 0.0443475 0.4217829 -0.0455372 -0.6091950 15 Br -2.0795551 -0.3969236 -0.4100144 -0.4502764 -1.5856505 -0.0443475 -0.4217829 0.0455372 -0.6091950 16 Br -2.0795551 0.3969236 0.4100144 0.4502764 -1.5856505 -0.0443475 0.4217829 0.0455372 -0.6091950 17 Br -1.3267597 -0.3642471 0.0756033 -0.4283804 -1.1169627 -0.6329331 0.0082909 -0.6129667 -2.1008218 18 Br -1.3267597 0.3642471 -0.0756033 0.4283804 -1.1169627 -0.6329331 -0.0082909 -0.6129667 -2.1008218 19 Br -1.3267597 0.3642471 0.0756033 0.4283804 -1.1169627 0.6329331 0.0082909 0.6129667 -2.1008218 20 Br -1.3267597 -0.3642471 -0.0756033 -0.4283804 -1.1169627 0.6329331 -0.0082909 0.6129667 -2.1008218 21 Br -1.3267597 -0.3642471 0.0756033 -0.4283804 -1.1169627 -0.6329331 0.0082909 -0.6129667 -2.1008218 22 Br -1.3267597 0.3642471 -0.0756033 0.4283804 -1.1169627 -0.6329331 -0.0082909 -0.6129667 -2.1008218 23 Br -1.3267597 0.3642471 0.0756033 0.4283804 -1.1169627 0.6329331 0.0082909 0.6129667 -2.1008218 24 Br -1.3267597 -0.3642471 -0.0756033 -0.4283804 -1.1169627 0.6329331 -0.0082909 0.6129667 -2.1008218 25 Br -1.9537496 0.0227402 0.5744036 -0.0683266 -0.7843255 -0.0684352 0.7421791 -0.1320135 -1.7138984 26 Br -1.9537496 -0.0227402 -0.5744036 0.0683266 -0.7843255 -0.0684352 -0.7421791 -0.1320135 -1.7138984 27 Br -1.9537496 -0.0227402 0.5744036 0.0683266 -0.7843255 0.0684352 0.7421791 0.1320135 -1.7138984 28 Br -1.9537496 0.0227402 -0.5744036 -0.0683266 -0.7843255 0.0684352 -0.7421791 0.1320135 -1.7138984 29 Br -1.9537496 0.0227402 0.5744036 -0.0683266 -0.7843255 -0.0684352 0.7421791 -0.1320135 -1.7138984 30 Br -1.9537496 -0.0227402 -0.5744036 0.0683266 -0.7843255 -0.0684352 -0.7421791 -0.1320135 -1.7138984 31 Br -1.9537496 -0.0227402 0.5744036 0.0683266 -0.7843255 0.0684352 0.7421791 0.1320135 -1.7138984 32 Br -1.9537496 0.0227402 -0.5744036 -0.0683266 -0.7843255 0.0684352 -0.7421791 0.1320135 -1.7138984 33 Br -1.6731980 -0.0332752 0.3176381 -0.0591611 -1.4099944 0.2106096 0.2866934 0.1607022 -1.2033407 34 Br -1.6731980 0.0332752 -0.3176381 0.0591611 -1.4099944 0.2106096 -0.2866934 0.1607022 -1.2033407 35 Br -1.6731980 0.0332752 0.3176381 0.0591611 -1.4099944 -0.2106096 0.2866934 -0.1607022 -1.2033407 36 Br -1.6731980 -0.0332752 -0.3176381 -0.0591611 -1.4099944 -0.2106096 -0.2866934 -0.1607022 -1.2033407 37 Br -1.6731980 -0.0332752 0.3176381 -0.0591611 -1.4099944 0.2106096 0.2866934 0.1607022 -1.2033407 38 Br -1.6731980 0.0332752 -0.3176381 0.0591611 -1.4099944 0.2106096 -0.2866934 0.1607022 -1.2033407 39 Br -1.6731980 0.0332752 0.3176381 0.0591611 -1.4099944 -0.2106096 0.2866934 -0.1607022 -1.2033407 40 Br -1.6731980 -0.0332752 -0.3176381 -0.0591611 -1.4099944 -0.2106096 -0.2866934 -0.1607022 -1.2033407 41 Br -1.0445709 0.3507848 -0.4239712 0.3134814 -1.8769381 -0.0093378 -0.3604999 -0.0507772 -1.0526731 42 Br -1.0445709 -0.3507848 0.4239712 -0.3134814 -1.8769381 -0.0093378 0.3604999 -0.0507772 -1.0526731 43 Br -1.0445709 -0.3507848 -0.4239712 -0.3134814 -1.8769381 0.0093378 -0.3604999 0.0507772 -1.0526731 44 Br -1.0445709 0.3507848 0.4239712 0.3134814 -1.8769381 0.0093378 0.3604999 0.0507772 -1.0526731 45 Br -1.0445709 0.3507848 -0.4239712 0.3134814 -1.8769381 -0.0093378 -0.3604999 -0.0507772 -1.0526731 46 Br -1.0445709 -0.3507848 0.4239712 -0.3134814 -1.8769381 -0.0093378 0.3604999 -0.0507772 -1.0526731 47 Br -1.0445709 -0.3507848 -0.4239712 -0.3134814 -1.8769381 0.0093378 -0.3604999 0.0507772 -1.0526731 48 Br -1.0445709 0.3507848 0.4239712 0.3134814 -1.8769381 0.0093378 0.3604999 0.0507772 -1.0526731 49 Br -1.1311139 0.0401424 0.3860814 0.0444193 -1.4933420 -0.3221579 0.3149480 -0.3611877 -1.1738819 50 Br -1.1311139 -0.0401424 -0.3860814 -0.0444193 -1.4933420 -0.3221579 -0.3149480 -0.3611877 -1.1738819 51 Br -1.1311139 -0.0401424 0.3860814 -0.0444193 -1.4933420 0.3221579 0.3149480 0.3611877 -1.1738819 52 Br -1.1311139 0.0401424 -0.3860814 0.0444193 -1.4933420 0.3221579 -0.3149480 0.3611877 -1.1738819 53 Br -1.1311139 0.0401424 0.3860814 0.0444193 -1.4933420 -0.3221579 0.3149480 -0.3611877 -1.1738819 54 Br -1.1311139 -0.0401424 -0.3860814 -0.0444193 -1.4933420 -0.3221579 -0.3149480 -0.3611877 -1.1738819 55 Br -1.1311139 -0.0401424 0.3860814 -0.0444193 -1.4933420 0.3221579 0.3149480 0.3611877 -1.1738819 56 Br -1.1311139 0.0401424 -0.3860814 0.0444193 -1.4933420 0.3221579 -0.3149480 0.3611877 -1.1738819 57 La 4.2077281 0.1773980 -0.3091027 0.2551666 3.6419235 0.3762421 -0.3453606 0.4953202 3.7288936 58 La 4.2077281 -0.1773980 0.3091027 -0.2551666 3.6419235 0.3762421 0.3453606 0.4953202 3.7288936 59 La 4.2077281 -0.1773980 -0.3091027 -0.2551666 3.6419235 -0.3762421 -0.3453606 -0.4953202 3.7288936 60 La 4.2077281 0.1773980 0.3091027 0.2551666 3.6419235 -0.3762421 0.3453606 -0.4953202 3.7288936 61 La 4.2077281 0.1773980 -0.3091027 0.2551666 3.6419235 0.3762421 -0.3453606 0.4953202 3.7288936 62 La 4.2077281 -0.1773980 0.3091027 -0.2551666 3.6419235 0.3762421 0.3453606 0.4953202 3.7288936 63 La 4.2077281 -0.1773980 -0.3091027 -0.2551666 3.6419235 -0.3762421 -0.3453606 -0.4953202 3.7288936 64 La 4.2077281 0.1773980 0.3091027 0.2551666 3.6419235 -0.3762421 0.3453606 -0.4953202 3.7288936 65 La 4.2074834 -0.2335643 -0.7031855 -0.2981923 3.7210963 0.6019161 -0.6656775 0.3067431 4.6425692 66 La 4.2074834 0.2335643 0.7031855 0.2981923 3.7210963 0.6019161 0.6656775 0.3067431 4.6425692 67 La 4.2074834 0.2335643 -0.7031855 0.2981923 3.7210963 -0.6019161 -0.6656775 -0.3067431 4.6425692 68 La 4.2074834 -0.2335643 0.7031855 -0.2981923 3.7210963 -0.6019161 0.6656775 -0.3067431 4.6425692 69 La 4.2074834 -0.2335643 -0.7031855 -0.2981923 3.7210963 0.6019161 -0.6656775 0.3067431 4.6425692 70 La 4.2074834 0.2335643 0.7031855 0.2981923 3.7210963 0.6019161 0.6656775 0.3067431 4.6425692 71 La 4.2074834 0.2335643 -0.7031855 0.2981923 3.7210963 -0.6019161 -0.6656775 -0.3067431 4.6425692 72 La 4.2074834 -0.2335643 0.7031855 -0.2981923 3.7210963 -0.6019161 0.6656775 -0.3067431 4.6425692 73 La 3.9309512 0.2873258 0.0270831 0.3936606 4.9625114 -0.1382251 0.0513065 -0.1918458 3.2055470 74 La 3.9309512 -0.2873258 -0.0270831 -0.3936606 4.9625114 -0.1382251 -0.0513065 -0.1918458 3.2055470 75 La 3.9309512 -0.2873258 0.0270831 -0.3936606 4.9625114 0.1382251 0.0513065 0.1918458 3.2055470 76 La 3.9309512 0.2873258 -0.0270831 0.3936606 4.9625114 0.1382251 -0.0513065 0.1918458 3.2055470 77 La 3.9309512 0.2873258 0.0270831 0.3936606 4.9625114 -0.1382251 0.0513065 -0.1918458 3.2055470 78 La 3.9309512 -0.2873258 -0.0270831 -0.3936606 4.9625114 -0.1382251 -0.0513065 -0.1918458 3.2055470 79 La 3.9309512 -0.2873258 0.0270831 -0.3936606 4.9625114 0.1382251 0.0513065 0.1918458 3.2055470 80 La 3.9309512 0.2873258 -0.0270831 0.3936606 4.9625114 0.1382251 -0.0513065 0.1918458 3.2055470 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 240/240 Permutation basis: 28680/28680 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3720 Number of blocks in projector: 3720 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: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 280 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 283 eigenvectors found. (1) Complementary block size: 37 (1) Compute compressed projector. (1) Use standard solver. (1) 17 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 280 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 440 Use standard eigh solver. Tree of FC basis block matrices: - (3720, 3630), data: False |-- (440, 430), data: True |-- (440, 430), data: True |-- (440, 430), data: True |-- (800, 780), data: False |-- (800, 20), data: (800, 40) @ (40, 20) |-- (300, 280), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True |-- (800, 780), data: False |-- (800, 17), data: (800, 37) @ (37, 17) |-- (300, 283), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True |-- (800, 780), data: False |-- (800, 20), data: (800, 40) @ (40, 20) |-- (300, 280), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 1200 - Time: 0.812 Solver_block: 200 / 1200 - Time: 0.652 Solver_block: 300 / 1200 - Time: 0.626 Solver_block: 400 / 1200 - Time: 0.637 Solver_block: 500 / 1200 - Time: 0.667 Solver_block: 600 / 1200 - Time: 0.900 Solver_block: 700 / 1200 - Time: 0.656 Solver_block: 800 / 1200 - Time: 0.956 Solver_block: 900 / 1200 - Time: 0.594 Solver_block: 1000 / 1200 - Time: 0.843 Solver_block: 1100 / 1200 - Time: 0.683 Solver_block: 1200 / 1200 - Time: 0.892 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 9.295 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 240/240 Permutation basis: 28680/28680 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3720 Number of blocks in projector: 3720 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: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 280 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 283 eigenvectors found. (1) Complementary block size: 37 (1) Compute compressed projector. (1) Use standard solver. (1) 17 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 280 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 440 Use standard eigh solver. Tree of FC basis block matrices: - (3720, 3630), data: False |-- (440, 430), data: True |-- (440, 430), data: True |-- (440, 430), data: True |-- (800, 780), data: False |-- (800, 20), data: (800, 40) @ (40, 20) |-- (300, 280), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True |-- (800, 780), data: False |-- (800, 17), data: (800, 37) @ (37, 17) |-- (300, 283), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True |-- (800, 780), data: False |-- (800, 20), data: (800, 40) @ (40, 20) |-- (300, 280), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:55:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:55:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.101435550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.730426880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.044848009999999 Atomic positions (fractional): 1 N 0.54828704915066 0.09105611000467 0.94006095421504 14.007 2 N 0.04828704915066 0.40894388999533 0.05993904578496 14.007 3 N 0.45171295084934 0.59105611000467 0.55993904578496 14.007 4 N 0.95171295084934 0.90894388999533 0.44006095421504 14.007 5 N 0.45171295084934 0.90894388999533 0.05993904578496 14.007 6 N 0.95171295084934 0.59105611000467 0.94006095421504 14.007 7 N 0.54828704915066 0.40894388999533 0.44006095421504 14.007 8 N 0.04828704915066 0.09105611000467 0.55993904578496 14.007 9 Br 0.25669285195338 0.78290993700428 0.45337790300386 79.904 10 Br 0.75669285195338 0.71709006299572 0.54662209699613 79.904 11 Br 0.74330714804662 0.28290993700428 0.04662209699614 79.904 12 Br 0.24330714804662 0.21709006299572 0.95337790300387 79.904 13 Br 0.74330714804662 0.21709006299572 0.54662209699613 79.904 14 Br 0.24330714804662 0.28290993700428 0.45337790300386 79.904 15 Br 0.25669285195338 0.71709006299572 0.95337790300387 79.904 16 Br 0.75669285195338 0.78290993700428 0.04662209699614 79.904 17 Br 0.36966884744952 0.06266306106219 0.33825823914503 79.904 18 Br 0.86966884744952 0.43733693893781 0.66174176085497 79.904 19 Br 0.63033115255048 0.56266306106219 0.16174176085497 79.904 20 Br 0.13033115255048 0.93733693893781 0.83825823914503 79.904 21 Br 0.63033115255048 0.93733693893781 0.66174176085497 79.904 22 Br 0.13033115255048 0.56266306106219 0.33825823914503 79.904 23 Br 0.36966884744952 0.43733693893781 0.83825823914503 79.904 24 Br 0.86966884744952 0.06266306106219 0.16174176085497 79.904 25 Br 0.10465809174320 0.91480401733948 0.27434441454033 79.904 26 Br 0.60465809174320 0.58519598266052 0.72565558545967 79.904 27 Br 0.89534190825680 0.41480401733948 0.22565558545967 79.904 28 Br 0.39534190825680 0.08519598266052 0.77434441454033 79.904 29 Br 0.89534190825680 0.08519598266052 0.72565558545967 79.904 30 Br 0.39534190825680 0.41480401733948 0.27434441454033 79.904 31 Br 0.10465809174320 0.58519598266052 0.77434441454033 79.904 32 Br 0.60465809174320 0.91480401733948 0.22565558545967 79.904 33 Br 0.64051549193672 0.96912493420075 0.44565056810847 79.904 34 Br 0.14051549193672 0.53087506579925 0.55434943189153 79.904 35 Br 0.35948450806328 0.46912493420075 0.05434943189153 79.904 36 Br 0.85948450806328 0.03087506579925 0.94565056810847 79.904 37 Br 0.35948450806328 0.03087506579925 0.55434943189153 79.904 38 Br 0.85948450806328 0.46912493420075 0.44565056810847 79.904 39 Br 0.64051549193672 0.53087506579925 0.94565056810847 79.904 40 Br 0.14051549193672 0.96912493420075 0.05434943189153 79.904 41 Br 0.16576055627689 0.21201922542345 0.18984240253039 79.904 42 Br 0.66576055627689 0.28798077457655 0.81015759746961 79.904 43 Br 0.83423944372311 0.71201922542345 0.31015759746961 79.904 44 Br 0.33423944372311 0.78798077457655 0.68984240253039 79.904 45 Br 0.83423944372311 0.78798077457655 0.81015759746961 79.904 46 Br 0.33423944372311 0.71201922542345 0.18984240253039 79.904 47 Br 0.16576055627689 0.28798077457655 0.68984240253039 79.904 48 Br 0.66576055627689 0.21201922542345 0.31015759746961 79.904 49 Br 0.53443356429259 0.68779328416922 0.37615938872055 79.904 50 Br 0.03443356429259 0.81220671583078 0.62384061127945 79.904 51 Br 0.46556643570741 0.18779328416922 0.12384061127945 79.904 52 Br 0.96556643570741 0.31220671583078 0.87615938872055 79.904 53 Br 0.46556643570741 0.31220671583078 0.62384061127945 79.904 54 Br 0.96556643570741 0.18779328416922 0.37615938872055 79.904 55 Br 0.53443356429259 0.81220671583078 0.87615938872055 79.904 56 Br 0.03443356429259 0.68779328416922 0.12384061127945 79.904 57 La 0.13746850021625 0.02029974075073 0.44097694357826 138.905 58 La 0.63746850021625 0.47970025924927 0.55902305642174 138.905 59 La 0.86253149978375 0.52029974075073 0.05902305642174 138.905 60 La 0.36253149978375 0.97970025924927 0.94097694357826 138.905 61 La 0.86253149978375 0.97970025924927 0.55902305642174 138.905 62 La 0.36253149978375 0.52029974075073 0.44097694357826 138.905 63 La 0.13746850021625 0.47970025924927 0.94097694357826 138.905 64 La 0.63746850021625 0.02029974075073 0.05902305642174 138.905 65 La 0.34597751206181 0.96272931051838 0.17306425785304 138.905 66 La 0.84597751206181 0.53727068948162 0.82693574214696 138.905 67 La 0.65402248793819 0.46272931051838 0.32693574214696 138.905 68 La 0.15402248793819 0.03727068948162 0.67306425785304 138.905 69 La 0.65402248793819 0.03727068948162 0.82693574214696 138.905 70 La 0.15402248793819 0.46272931051838 0.17306425785304 138.905 71 La 0.34597751206181 0.53727068948162 0.67306425785304 138.905 72 La 0.84597751206181 0.96272931051838 0.32693574214696 138.905 73 La 0.01006150128452 0.21858457726284 0.04976807046567 138.905 74 La 0.51006150128452 0.28141542273716 0.95023192953433 138.905 75 La 0.98993849871548 0.71858457726284 0.45023192953433 138.905 76 La 0.48993849871548 0.78141542273716 0.54976807046567 138.905 77 La 0.98993849871548 0.78141542273716 0.95023192953433 138.905 78 La 0.48993849871548 0.71858457726284 0.04976807046567 138.905 79 La 0.01006150128452 0.28141542273716 0.54976807046567 138.905 80 La 0.51006150128452 0.21858457726284 0.45023192953433 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.101435550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.730426880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.044848009999999 Atomic positions (fractional): 1 N 0.54828704915066 0.09105611000467 0.94006095421504 14.007 > 1 2 N 0.04828704915066 0.40894388999533 0.05993904578496 14.007 > 2 3 N 0.45171295084934 0.59105611000467 0.55993904578496 14.007 > 3 4 N 0.95171295084934 0.90894388999533 0.44006095421504 14.007 > 4 5 N 0.45171295084934 0.90894388999533 0.05993904578496 14.007 > 5 6 N 0.95171295084934 0.59105611000467 0.94006095421504 14.007 > 6 7 N 0.54828704915066 0.40894388999533 0.44006095421504 14.007 > 7 8 N 0.04828704915066 0.09105611000467 0.55993904578496 14.007 > 8 9 Br 0.25669285195338 0.78290993700428 0.45337790300386 79.904 > 9 10 Br 0.75669285195338 0.71709006299572 0.54662209699613 79.904 > 10 11 Br 0.74330714804662 0.28290993700428 0.04662209699614 79.904 > 11 12 Br 0.24330714804662 0.21709006299572 0.95337790300387 79.904 > 12 13 Br 0.74330714804662 0.21709006299572 0.54662209699613 79.904 > 13 14 Br 0.24330714804662 0.28290993700428 0.45337790300386 79.904 > 14 15 Br 0.25669285195338 0.71709006299572 0.95337790300387 79.904 > 15 16 Br 0.75669285195338 0.78290993700428 0.04662209699614 79.904 > 16 17 Br 0.36966884744952 0.06266306106219 0.33825823914503 79.904 > 17 18 Br 0.86966884744952 0.43733693893781 0.66174176085497 79.904 > 18 19 Br 0.63033115255048 0.56266306106219 0.16174176085497 79.904 > 19 20 Br 0.13033115255048 0.93733693893781 0.83825823914503 79.904 > 20 21 Br 0.63033115255048 0.93733693893781 0.66174176085497 79.904 > 21 22 Br 0.13033115255048 0.56266306106219 0.33825823914503 79.904 > 22 23 Br 0.36966884744952 0.43733693893781 0.83825823914503 79.904 > 23 24 Br 0.86966884744952 0.06266306106219 0.16174176085497 79.904 > 24 25 Br 0.10465809174320 0.91480401733948 0.27434441454033 79.904 > 25 26 Br 0.60465809174320 0.58519598266052 0.72565558545967 79.904 > 26 27 Br 0.89534190825680 0.41480401733948 0.22565558545967 79.904 > 27 28 Br 0.39534190825680 0.08519598266052 0.77434441454033 79.904 > 28 29 Br 0.89534190825680 0.08519598266052 0.72565558545967 79.904 > 29 30 Br 0.39534190825680 0.41480401733948 0.27434441454033 79.904 > 30 31 Br 0.10465809174320 0.58519598266052 0.77434441454033 79.904 > 31 32 Br 0.60465809174320 0.91480401733948 0.22565558545967 79.904 > 32 33 Br 0.64051549193672 0.96912493420075 0.44565056810847 79.904 > 33 34 Br 0.14051549193672 0.53087506579925 0.55434943189153 79.904 > 34 35 Br 0.35948450806328 0.46912493420075 0.05434943189153 79.904 > 35 36 Br 0.85948450806328 0.03087506579925 0.94565056810847 79.904 > 36 37 Br 0.35948450806328 0.03087506579925 0.55434943189153 79.904 > 37 38 Br 0.85948450806328 0.46912493420075 0.44565056810847 79.904 > 38 39 Br 0.64051549193672 0.53087506579925 0.94565056810847 79.904 > 39 40 Br 0.14051549193672 0.96912493420075 0.05434943189153 79.904 > 40 41 Br 0.16576055627689 0.21201922542345 0.18984240253039 79.904 > 41 42 Br 0.66576055627689 0.28798077457655 0.81015759746961 79.904 > 42 43 Br 0.83423944372311 0.71201922542345 0.31015759746961 79.904 > 43 44 Br 0.33423944372311 0.78798077457655 0.68984240253039 79.904 > 44 45 Br 0.83423944372311 0.78798077457655 0.81015759746961 79.904 > 45 46 Br 0.33423944372311 0.71201922542345 0.18984240253039 79.904 > 46 47 Br 0.16576055627689 0.28798077457655 0.68984240253039 79.904 > 47 48 Br 0.66576055627689 0.21201922542345 0.31015759746961 79.904 > 48 49 Br 0.53443356429259 0.68779328416922 0.37615938872055 79.904 > 49 50 Br 0.03443356429259 0.81220671583078 0.62384061127945 79.904 > 50 51 Br 0.46556643570741 0.18779328416922 0.12384061127945 79.904 > 51 52 Br 0.96556643570741 0.31220671583078 0.87615938872055 79.904 > 52 53 Br 0.46556643570741 0.31220671583078 0.62384061127945 79.904 > 53 54 Br 0.96556643570741 0.18779328416922 0.37615938872055 79.904 > 54 55 Br 0.53443356429259 0.81220671583078 0.87615938872055 79.904 > 55 56 Br 0.03443356429259 0.68779328416922 0.12384061127945 79.904 > 56 57 La 0.13746850021625 0.02029974075073 0.44097694357826 138.905 > 57 58 La 0.63746850021625 0.47970025924927 0.55902305642174 138.905 > 58 59 La 0.86253149978375 0.52029974075073 0.05902305642174 138.905 > 59 60 La 0.36253149978375 0.97970025924927 0.94097694357826 138.905 > 60 61 La 0.86253149978375 0.97970025924927 0.55902305642174 138.905 > 61 62 La 0.36253149978375 0.52029974075073 0.44097694357826 138.905 > 62 63 La 0.13746850021625 0.47970025924927 0.94097694357826 138.905 > 63 64 La 0.63746850021625 0.02029974075073 0.05902305642174 138.905 > 64 65 La 0.34597751206181 0.96272931051838 0.17306425785304 138.905 > 65 66 La 0.84597751206181 0.53727068948162 0.82693574214696 138.905 > 66 67 La 0.65402248793819 0.46272931051838 0.32693574214696 138.905 > 67 68 La 0.15402248793819 0.03727068948162 0.67306425785304 138.905 > 68 69 La 0.65402248793819 0.03727068948162 0.82693574214696 138.905 > 69 70 La 0.15402248793819 0.46272931051838 0.17306425785304 138.905 > 70 71 La 0.34597751206181 0.53727068948162 0.67306425785304 138.905 > 71 72 La 0.84597751206181 0.96272931051838 0.32693574214696 138.905 > 72 73 La 0.01006150128452 0.21858457726284 0.04976807046567 138.905 > 73 74 La 0.51006150128452 0.28141542273716 0.95023192953433 138.905 > 74 75 La 0.98993849871548 0.71858457726284 0.45023192953433 138.905 > 75 76 La 0.48993849871548 0.78141542273716 0.54976807046567 138.905 > 76 77 La 0.98993849871548 0.78141542273716 0.95023192953433 138.905 > 77 78 La 0.48993849871548 0.71858457726284 0.04976807046567 138.905 > 78 79 La 0.01006150128452 0.28141542273716 0.54976807046567 138.905 > 79 80 La 0.51006150128452 0.21858457726284 0.45023192953433 138.905 > 80 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9849299 0.0000000 0.0000000 0.0000000 4.9112949 0.0000000 0.0000000 0.0000000 4.8018291 -------------------------- Born effective charges -------------------------- 1 N -3.1372156 0.1256055 0.1955622 0.1767354 -4.0583180 -0.1170616 0.2615765 -0.0112042 -3.7231989 2 N -3.1372156 -0.1256055 -0.1955622 -0.1767354 -4.0583180 -0.1170616 -0.2615765 -0.0112042 -3.7231989 3 N -3.1372156 -0.1256055 0.1955622 -0.1767354 -4.0583180 0.1170616 0.2615765 0.0112042 -3.7231989 4 N -3.1372156 0.1256055 -0.1955622 0.1767354 -4.0583180 0.1170616 -0.2615765 0.0112042 -3.7231989 5 N -3.1372156 0.1256055 0.1955622 0.1767354 -4.0583180 -0.1170616 0.2615765 -0.0112042 -3.7231989 6 N -3.1372156 -0.1256055 -0.1955622 -0.1767354 -4.0583180 -0.1170616 -0.2615765 -0.0112042 -3.7231989 7 N -3.1372156 -0.1256055 0.1955622 -0.1767354 -4.0583180 0.1170616 0.2615765 0.0112042 -3.7231989 8 N -3.1372156 0.1256055 -0.1955622 0.1767354 -4.0583180 0.1170616 -0.2615765 0.0112042 -3.7231989 9 Br -2.0795551 0.3969236 -0.4100144 0.4502764 -1.5856505 0.0443475 -0.4217829 -0.0455372 -0.6091950 10 Br -2.0795551 -0.3969236 0.4100144 -0.4502764 -1.5856505 0.0443475 0.4217829 -0.0455372 -0.6091950 11 Br -2.0795551 -0.3969236 -0.4100144 -0.4502764 -1.5856505 -0.0443475 -0.4217829 0.0455372 -0.6091950 12 Br -2.0795551 0.3969236 0.4100144 0.4502764 -1.5856505 -0.0443475 0.4217829 0.0455372 -0.6091950 13 Br -2.0795551 0.3969236 -0.4100144 0.4502764 -1.5856505 0.0443475 -0.4217829 -0.0455372 -0.6091950 14 Br -2.0795551 -0.3969236 0.4100144 -0.4502764 -1.5856505 0.0443475 0.4217829 -0.0455372 -0.6091950 15 Br -2.0795551 -0.3969236 -0.4100144 -0.4502764 -1.5856505 -0.0443475 -0.4217829 0.0455372 -0.6091950 16 Br -2.0795551 0.3969236 0.4100144 0.4502764 -1.5856505 -0.0443475 0.4217829 0.0455372 -0.6091950 17 Br -1.3267597 -0.3642471 0.0756033 -0.4283804 -1.1169627 -0.6329331 0.0082909 -0.6129667 -2.1008218 18 Br -1.3267597 0.3642471 -0.0756033 0.4283804 -1.1169627 -0.6329331 -0.0082909 -0.6129667 -2.1008218 19 Br -1.3267597 0.3642471 0.0756033 0.4283804 -1.1169627 0.6329331 0.0082909 0.6129667 -2.1008218 20 Br -1.3267597 -0.3642471 -0.0756033 -0.4283804 -1.1169627 0.6329331 -0.0082909 0.6129667 -2.1008218 21 Br -1.3267597 -0.3642471 0.0756033 -0.4283804 -1.1169627 -0.6329331 0.0082909 -0.6129667 -2.1008218 22 Br -1.3267597 0.3642471 -0.0756033 0.4283804 -1.1169627 -0.6329331 -0.0082909 -0.6129667 -2.1008218 23 Br -1.3267597 0.3642471 0.0756033 0.4283804 -1.1169627 0.6329331 0.0082909 0.6129667 -2.1008218 24 Br -1.3267597 -0.3642471 -0.0756033 -0.4283804 -1.1169627 0.6329331 -0.0082909 0.6129667 -2.1008218 25 Br -1.9537496 0.0227402 0.5744036 -0.0683266 -0.7843255 -0.0684352 0.7421791 -0.1320135 -1.7138984 26 Br -1.9537496 -0.0227402 -0.5744036 0.0683266 -0.7843255 -0.0684352 -0.7421791 -0.1320135 -1.7138984 27 Br -1.9537496 -0.0227402 0.5744036 0.0683266 -0.7843255 0.0684352 0.7421791 0.1320135 -1.7138984 28 Br -1.9537496 0.0227402 -0.5744036 -0.0683266 -0.7843255 0.0684352 -0.7421791 0.1320135 -1.7138984 29 Br -1.9537496 0.0227402 0.5744036 -0.0683266 -0.7843255 -0.0684352 0.7421791 -0.1320135 -1.7138984 30 Br -1.9537496 -0.0227402 -0.5744036 0.0683266 -0.7843255 -0.0684352 -0.7421791 -0.1320135 -1.7138984 31 Br -1.9537496 -0.0227402 0.5744036 0.0683266 -0.7843255 0.0684352 0.7421791 0.1320135 -1.7138984 32 Br -1.9537496 0.0227402 -0.5744036 -0.0683266 -0.7843255 0.0684352 -0.7421791 0.1320135 -1.7138984 33 Br -1.6731980 -0.0332752 0.3176381 -0.0591611 -1.4099944 0.2106096 0.2866934 0.1607022 -1.2033407 34 Br -1.6731980 0.0332752 -0.3176381 0.0591611 -1.4099944 0.2106096 -0.2866934 0.1607022 -1.2033407 35 Br -1.6731980 0.0332752 0.3176381 0.0591611 -1.4099944 -0.2106096 0.2866934 -0.1607022 -1.2033407 36 Br -1.6731980 -0.0332752 -0.3176381 -0.0591611 -1.4099944 -0.2106096 -0.2866934 -0.1607022 -1.2033407 37 Br -1.6731980 -0.0332752 0.3176381 -0.0591611 -1.4099944 0.2106096 0.2866934 0.1607022 -1.2033407 38 Br -1.6731980 0.0332752 -0.3176381 0.0591611 -1.4099944 0.2106096 -0.2866934 0.1607022 -1.2033407 39 Br -1.6731980 0.0332752 0.3176381 0.0591611 -1.4099944 -0.2106096 0.2866934 -0.1607022 -1.2033407 40 Br -1.6731980 -0.0332752 -0.3176381 -0.0591611 -1.4099944 -0.2106096 -0.2866934 -0.1607022 -1.2033407 41 Br -1.0445709 0.3507848 -0.4239712 0.3134814 -1.8769381 -0.0093378 -0.3604999 -0.0507772 -1.0526731 42 Br -1.0445709 -0.3507848 0.4239712 -0.3134814 -1.8769381 -0.0093378 0.3604999 -0.0507772 -1.0526731 43 Br -1.0445709 -0.3507848 -0.4239712 -0.3134814 -1.8769381 0.0093378 -0.3604999 0.0507772 -1.0526731 44 Br -1.0445709 0.3507848 0.4239712 0.3134814 -1.8769381 0.0093378 0.3604999 0.0507772 -1.0526731 45 Br -1.0445709 0.3507848 -0.4239712 0.3134814 -1.8769381 -0.0093378 -0.3604999 -0.0507772 -1.0526731 46 Br -1.0445709 -0.3507848 0.4239712 -0.3134814 -1.8769381 -0.0093378 0.3604999 -0.0507772 -1.0526731 47 Br -1.0445709 -0.3507848 -0.4239712 -0.3134814 -1.8769381 0.0093378 -0.3604999 0.0507772 -1.0526731 48 Br -1.0445709 0.3507848 0.4239712 0.3134814 -1.8769381 0.0093378 0.3604999 0.0507772 -1.0526731 49 Br -1.1311139 0.0401424 0.3860814 0.0444193 -1.4933420 -0.3221579 0.3149480 -0.3611877 -1.1738819 50 Br -1.1311139 -0.0401424 -0.3860814 -0.0444193 -1.4933420 -0.3221579 -0.3149480 -0.3611877 -1.1738819 51 Br -1.1311139 -0.0401424 0.3860814 -0.0444193 -1.4933420 0.3221579 0.3149480 0.3611877 -1.1738819 52 Br -1.1311139 0.0401424 -0.3860814 0.0444193 -1.4933420 0.3221579 -0.3149480 0.3611877 -1.1738819 53 Br -1.1311139 0.0401424 0.3860814 0.0444193 -1.4933420 -0.3221579 0.3149480 -0.3611877 -1.1738819 54 Br -1.1311139 -0.0401424 -0.3860814 -0.0444193 -1.4933420 -0.3221579 -0.3149480 -0.3611877 -1.1738819 55 Br -1.1311139 -0.0401424 0.3860814 -0.0444193 -1.4933420 0.3221579 0.3149480 0.3611877 -1.1738819 56 Br -1.1311139 0.0401424 -0.3860814 0.0444193 -1.4933420 0.3221579 -0.3149480 0.3611877 -1.1738819 57 La 4.2077281 0.1773980 -0.3091027 0.2551666 3.6419235 0.3762421 -0.3453606 0.4953202 3.7288936 58 La 4.2077281 -0.1773980 0.3091027 -0.2551666 3.6419235 0.3762421 0.3453606 0.4953202 3.7288936 59 La 4.2077281 -0.1773980 -0.3091027 -0.2551666 3.6419235 -0.3762421 -0.3453606 -0.4953202 3.7288936 60 La 4.2077281 0.1773980 0.3091027 0.2551666 3.6419235 -0.3762421 0.3453606 -0.4953202 3.7288936 61 La 4.2077281 0.1773980 -0.3091027 0.2551666 3.6419235 0.3762421 -0.3453606 0.4953202 3.7288936 62 La 4.2077281 -0.1773980 0.3091027 -0.2551666 3.6419235 0.3762421 0.3453606 0.4953202 3.7288936 63 La 4.2077281 -0.1773980 -0.3091027 -0.2551666 3.6419235 -0.3762421 -0.3453606 -0.4953202 3.7288936 64 La 4.2077281 0.1773980 0.3091027 0.2551666 3.6419235 -0.3762421 0.3453606 -0.4953202 3.7288936 65 La 4.2074834 -0.2335643 -0.7031855 -0.2981923 3.7210963 0.6019161 -0.6656775 0.3067431 4.6425692 66 La 4.2074834 0.2335643 0.7031855 0.2981923 3.7210963 0.6019161 0.6656775 0.3067431 4.6425692 67 La 4.2074834 0.2335643 -0.7031855 0.2981923 3.7210963 -0.6019161 -0.6656775 -0.3067431 4.6425692 68 La 4.2074834 -0.2335643 0.7031855 -0.2981923 3.7210963 -0.6019161 0.6656775 -0.3067431 4.6425692 69 La 4.2074834 -0.2335643 -0.7031855 -0.2981923 3.7210963 0.6019161 -0.6656775 0.3067431 4.6425692 70 La 4.2074834 0.2335643 0.7031855 0.2981923 3.7210963 0.6019161 0.6656775 0.3067431 4.6425692 71 La 4.2074834 0.2335643 -0.7031855 0.2981923 3.7210963 -0.6019161 -0.6656775 -0.3067431 4.6425692 72 La 4.2074834 -0.2335643 0.7031855 -0.2981923 3.7210963 -0.6019161 0.6656775 -0.3067431 4.6425692 73 La 3.9309512 0.2873258 0.0270831 0.3936606 4.9625114 -0.1382251 0.0513065 -0.1918458 3.2055470 74 La 3.9309512 -0.2873258 -0.0270831 -0.3936606 4.9625114 -0.1382251 -0.0513065 -0.1918458 3.2055470 75 La 3.9309512 -0.2873258 0.0270831 -0.3936606 4.9625114 0.1382251 0.0513065 0.1918458 3.2055470 76 La 3.9309512 0.2873258 -0.0270831 0.3936606 4.9625114 0.1382251 -0.0513065 0.1918458 3.2055470 77 La 3.9309512 0.2873258 0.0270831 0.3936606 4.9625114 -0.1382251 0.0513065 -0.1918458 3.2055470 78 La 3.9309512 -0.2873258 -0.0270831 -0.3936606 4.9625114 -0.1382251 -0.0513065 -0.1918458 3.2055470 79 La 3.9309512 -0.2873258 0.0270831 -0.3936606 4.9625114 0.1382251 0.0513065 0.1918458 3.2055470 80 La 3.9309512 0.2873258 -0.0270831 0.3936606 4.9625114 0.1382251 -0.0513065 0.1918458 3.2055470 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) 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 07:55:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:55:55]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.101435550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.730426880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.044848009999999 Atomic positions (fractional): 1 N 0.54828704915066 0.09105611000467 0.94006095421504 14.007 2 N 0.04828704915066 0.40894388999533 0.05993904578496 14.007 3 N 0.45171295084934 0.59105611000467 0.55993904578496 14.007 4 N 0.95171295084934 0.90894388999533 0.44006095421504 14.007 5 N 0.45171295084934 0.90894388999533 0.05993904578496 14.007 6 N 0.95171295084934 0.59105611000467 0.94006095421504 14.007 7 N 0.54828704915066 0.40894388999533 0.44006095421504 14.007 8 N 0.04828704915066 0.09105611000467 0.55993904578496 14.007 9 Br 0.25669285195338 0.78290993700428 0.45337790300386 79.904 10 Br 0.75669285195338 0.71709006299572 0.54662209699613 79.904 11 Br 0.74330714804662 0.28290993700428 0.04662209699614 79.904 12 Br 0.24330714804662 0.21709006299572 0.95337790300387 79.904 13 Br 0.74330714804662 0.21709006299572 0.54662209699613 79.904 14 Br 0.24330714804662 0.28290993700428 0.45337790300386 79.904 15 Br 0.25669285195338 0.71709006299572 0.95337790300387 79.904 16 Br 0.75669285195338 0.78290993700428 0.04662209699614 79.904 17 Br 0.36966884744952 0.06266306106219 0.33825823914503 79.904 18 Br 0.86966884744952 0.43733693893781 0.66174176085497 79.904 19 Br 0.63033115255048 0.56266306106219 0.16174176085497 79.904 20 Br 0.13033115255048 0.93733693893781 0.83825823914503 79.904 21 Br 0.63033115255048 0.93733693893781 0.66174176085497 79.904 22 Br 0.13033115255048 0.56266306106219 0.33825823914503 79.904 23 Br 0.36966884744952 0.43733693893781 0.83825823914503 79.904 24 Br 0.86966884744952 0.06266306106219 0.16174176085497 79.904 25 Br 0.10465809174320 0.91480401733948 0.27434441454033 79.904 26 Br 0.60465809174320 0.58519598266052 0.72565558545967 79.904 27 Br 0.89534190825680 0.41480401733948 0.22565558545967 79.904 28 Br 0.39534190825680 0.08519598266052 0.77434441454033 79.904 29 Br 0.89534190825680 0.08519598266052 0.72565558545967 79.904 30 Br 0.39534190825680 0.41480401733948 0.27434441454033 79.904 31 Br 0.10465809174320 0.58519598266052 0.77434441454033 79.904 32 Br 0.60465809174320 0.91480401733948 0.22565558545967 79.904 33 Br 0.64051549193672 0.96912493420075 0.44565056810847 79.904 34 Br 0.14051549193672 0.53087506579925 0.55434943189153 79.904 35 Br 0.35948450806328 0.46912493420075 0.05434943189153 79.904 36 Br 0.85948450806328 0.03087506579925 0.94565056810847 79.904 37 Br 0.35948450806328 0.03087506579925 0.55434943189153 79.904 38 Br 0.85948450806328 0.46912493420075 0.44565056810847 79.904 39 Br 0.64051549193672 0.53087506579925 0.94565056810847 79.904 40 Br 0.14051549193672 0.96912493420075 0.05434943189153 79.904 41 Br 0.16576055627689 0.21201922542345 0.18984240253039 79.904 42 Br 0.66576055627689 0.28798077457655 0.81015759746961 79.904 43 Br 0.83423944372311 0.71201922542345 0.31015759746961 79.904 44 Br 0.33423944372311 0.78798077457655 0.68984240253039 79.904 45 Br 0.83423944372311 0.78798077457655 0.81015759746961 79.904 46 Br 0.33423944372311 0.71201922542345 0.18984240253039 79.904 47 Br 0.16576055627689 0.28798077457655 0.68984240253039 79.904 48 Br 0.66576055627689 0.21201922542345 0.31015759746961 79.904 49 Br 0.53443356429259 0.68779328416922 0.37615938872055 79.904 50 Br 0.03443356429259 0.81220671583078 0.62384061127945 79.904 51 Br 0.46556643570741 0.18779328416922 0.12384061127945 79.904 52 Br 0.96556643570741 0.31220671583078 0.87615938872055 79.904 53 Br 0.46556643570741 0.31220671583078 0.62384061127945 79.904 54 Br 0.96556643570741 0.18779328416922 0.37615938872055 79.904 55 Br 0.53443356429259 0.81220671583078 0.87615938872055 79.904 56 Br 0.03443356429259 0.68779328416922 0.12384061127945 79.904 57 La 0.13746850021625 0.02029974075073 0.44097694357826 138.905 58 La 0.63746850021625 0.47970025924927 0.55902305642174 138.905 59 La 0.86253149978375 0.52029974075073 0.05902305642174 138.905 60 La 0.36253149978375 0.97970025924927 0.94097694357826 138.905 61 La 0.86253149978375 0.97970025924927 0.55902305642174 138.905 62 La 0.36253149978375 0.52029974075073 0.44097694357826 138.905 63 La 0.13746850021625 0.47970025924927 0.94097694357826 138.905 64 La 0.63746850021625 0.02029974075073 0.05902305642174 138.905 65 La 0.34597751206181 0.96272931051838 0.17306425785304 138.905 66 La 0.84597751206181 0.53727068948162 0.82693574214696 138.905 67 La 0.65402248793819 0.46272931051838 0.32693574214696 138.905 68 La 0.15402248793819 0.03727068948162 0.67306425785304 138.905 69 La 0.65402248793819 0.03727068948162 0.82693574214696 138.905 70 La 0.15402248793819 0.46272931051838 0.17306425785304 138.905 71 La 0.34597751206181 0.53727068948162 0.67306425785304 138.905 72 La 0.84597751206181 0.96272931051838 0.32693574214696 138.905 73 La 0.01006150128452 0.21858457726284 0.04976807046567 138.905 74 La 0.51006150128452 0.28141542273716 0.95023192953433 138.905 75 La 0.98993849871548 0.71858457726284 0.45023192953433 138.905 76 La 0.48993849871548 0.78141542273716 0.54976807046567 138.905 77 La 0.98993849871548 0.78141542273716 0.95023192953433 138.905 78 La 0.48993849871548 0.71858457726284 0.04976807046567 138.905 79 La 0.01006150128452 0.28141542273716 0.54976807046567 138.905 80 La 0.51006150128452 0.21858457726284 0.45023192953433 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.101435550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.730426880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.044848009999999 Atomic positions (fractional): 1 N 0.54828704915066 0.09105611000467 0.94006095421504 14.007 > 1 2 N 0.04828704915066 0.40894388999533 0.05993904578496 14.007 > 2 3 N 0.45171295084934 0.59105611000467 0.55993904578496 14.007 > 3 4 N 0.95171295084934 0.90894388999533 0.44006095421504 14.007 > 4 5 N 0.45171295084934 0.90894388999533 0.05993904578496 14.007 > 5 6 N 0.95171295084934 0.59105611000467 0.94006095421504 14.007 > 6 7 N 0.54828704915066 0.40894388999533 0.44006095421504 14.007 > 7 8 N 0.04828704915066 0.09105611000467 0.55993904578496 14.007 > 8 9 Br 0.25669285195338 0.78290993700428 0.45337790300386 79.904 > 9 10 Br 0.75669285195338 0.71709006299572 0.54662209699613 79.904 > 10 11 Br 0.74330714804662 0.28290993700428 0.04662209699614 79.904 > 11 12 Br 0.24330714804662 0.21709006299572 0.95337790300387 79.904 > 12 13 Br 0.74330714804662 0.21709006299572 0.54662209699613 79.904 > 13 14 Br 0.24330714804662 0.28290993700428 0.45337790300386 79.904 > 14 15 Br 0.25669285195338 0.71709006299572 0.95337790300387 79.904 > 15 16 Br 0.75669285195338 0.78290993700428 0.04662209699614 79.904 > 16 17 Br 0.36966884744952 0.06266306106219 0.33825823914503 79.904 > 17 18 Br 0.86966884744952 0.43733693893781 0.66174176085497 79.904 > 18 19 Br 0.63033115255048 0.56266306106219 0.16174176085497 79.904 > 19 20 Br 0.13033115255048 0.93733693893781 0.83825823914503 79.904 > 20 21 Br 0.63033115255048 0.93733693893781 0.66174176085497 79.904 > 21 22 Br 0.13033115255048 0.56266306106219 0.33825823914503 79.904 > 22 23 Br 0.36966884744952 0.43733693893781 0.83825823914503 79.904 > 23 24 Br 0.86966884744952 0.06266306106219 0.16174176085497 79.904 > 24 25 Br 0.10465809174320 0.91480401733948 0.27434441454033 79.904 > 25 26 Br 0.60465809174320 0.58519598266052 0.72565558545967 79.904 > 26 27 Br 0.89534190825680 0.41480401733948 0.22565558545967 79.904 > 27 28 Br 0.39534190825680 0.08519598266052 0.77434441454033 79.904 > 28 29 Br 0.89534190825680 0.08519598266052 0.72565558545967 79.904 > 29 30 Br 0.39534190825680 0.41480401733948 0.27434441454033 79.904 > 30 31 Br 0.10465809174320 0.58519598266052 0.77434441454033 79.904 > 31 32 Br 0.60465809174320 0.91480401733948 0.22565558545967 79.904 > 32 33 Br 0.64051549193672 0.96912493420075 0.44565056810847 79.904 > 33 34 Br 0.14051549193672 0.53087506579925 0.55434943189153 79.904 > 34 35 Br 0.35948450806328 0.46912493420075 0.05434943189153 79.904 > 35 36 Br 0.85948450806328 0.03087506579925 0.94565056810847 79.904 > 36 37 Br 0.35948450806328 0.03087506579925 0.55434943189153 79.904 > 37 38 Br 0.85948450806328 0.46912493420075 0.44565056810847 79.904 > 38 39 Br 0.64051549193672 0.53087506579925 0.94565056810847 79.904 > 39 40 Br 0.14051549193672 0.96912493420075 0.05434943189153 79.904 > 40 41 Br 0.16576055627689 0.21201922542345 0.18984240253039 79.904 > 41 42 Br 0.66576055627689 0.28798077457655 0.81015759746961 79.904 > 42 43 Br 0.83423944372311 0.71201922542345 0.31015759746961 79.904 > 43 44 Br 0.33423944372311 0.78798077457655 0.68984240253039 79.904 > 44 45 Br 0.83423944372311 0.78798077457655 0.81015759746961 79.904 > 45 46 Br 0.33423944372311 0.71201922542345 0.18984240253039 79.904 > 46 47 Br 0.16576055627689 0.28798077457655 0.68984240253039 79.904 > 47 48 Br 0.66576055627689 0.21201922542345 0.31015759746961 79.904 > 48 49 Br 0.53443356429259 0.68779328416922 0.37615938872055 79.904 > 49 50 Br 0.03443356429259 0.81220671583078 0.62384061127945 79.904 > 50 51 Br 0.46556643570741 0.18779328416922 0.12384061127945 79.904 > 51 52 Br 0.96556643570741 0.31220671583078 0.87615938872055 79.904 > 52 53 Br 0.46556643570741 0.31220671583078 0.62384061127945 79.904 > 53 54 Br 0.96556643570741 0.18779328416922 0.37615938872055 79.904 > 54 55 Br 0.53443356429259 0.81220671583078 0.87615938872055 79.904 > 55 56 Br 0.03443356429259 0.68779328416922 0.12384061127945 79.904 > 56 57 La 0.13746850021625 0.02029974075073 0.44097694357826 138.905 > 57 58 La 0.63746850021625 0.47970025924927 0.55902305642174 138.905 > 58 59 La 0.86253149978375 0.52029974075073 0.05902305642174 138.905 > 59 60 La 0.36253149978375 0.97970025924927 0.94097694357826 138.905 > 60 61 La 0.86253149978375 0.97970025924927 0.55902305642174 138.905 > 61 62 La 0.36253149978375 0.52029974075073 0.44097694357826 138.905 > 62 63 La 0.13746850021625 0.47970025924927 0.94097694357826 138.905 > 63 64 La 0.63746850021625 0.02029974075073 0.05902305642174 138.905 > 64 65 La 0.34597751206181 0.96272931051838 0.17306425785304 138.905 > 65 66 La 0.84597751206181 0.53727068948162 0.82693574214696 138.905 > 66 67 La 0.65402248793819 0.46272931051838 0.32693574214696 138.905 > 67 68 La 0.15402248793819 0.03727068948162 0.67306425785304 138.905 > 68 69 La 0.65402248793819 0.03727068948162 0.82693574214696 138.905 > 69 70 La 0.15402248793819 0.46272931051838 0.17306425785304 138.905 > 70 71 La 0.34597751206181 0.53727068948162 0.67306425785304 138.905 > 71 72 La 0.84597751206181 0.96272931051838 0.32693574214696 138.905 > 72 73 La 0.01006150128452 0.21858457726284 0.04976807046567 138.905 > 73 74 La 0.51006150128452 0.28141542273716 0.95023192953433 138.905 > 74 75 La 0.98993849871548 0.71858457726284 0.45023192953433 138.905 > 75 76 La 0.48993849871548 0.78141542273716 0.54976807046567 138.905 > 76 77 La 0.98993849871548 0.78141542273716 0.95023192953433 138.905 > 77 78 La 0.48993849871548 0.71858457726284 0.04976807046567 138.905 > 78 79 La 0.01006150128452 0.28141542273716 0.54976807046567 138.905 > 79 80 La 0.51006150128452 0.21858457726284 0.45023192953433 138.905 > 80 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.9849299 0.0000000 0.0000000 0.0000000 4.9112949 0.0000000 0.0000000 0.0000000 4.8018291 -------------------------- Born effective charges -------------------------- 1 N -3.1372156 0.1256055 0.1955622 0.1767354 -4.0583180 -0.1170616 0.2615765 -0.0112042 -3.7231989 2 N -3.1372156 -0.1256055 -0.1955622 -0.1767354 -4.0583180 -0.1170616 -0.2615765 -0.0112042 -3.7231989 3 N -3.1372156 -0.1256055 0.1955622 -0.1767354 -4.0583180 0.1170616 0.2615765 0.0112042 -3.7231989 4 N -3.1372156 0.1256055 -0.1955622 0.1767354 -4.0583180 0.1170616 -0.2615765 0.0112042 -3.7231989 5 N -3.1372156 0.1256055 0.1955622 0.1767354 -4.0583180 -0.1170616 0.2615765 -0.0112042 -3.7231989 6 N -3.1372156 -0.1256055 -0.1955622 -0.1767354 -4.0583180 -0.1170616 -0.2615765 -0.0112042 -3.7231989 7 N -3.1372156 -0.1256055 0.1955622 -0.1767354 -4.0583180 0.1170616 0.2615765 0.0112042 -3.7231989 8 N -3.1372156 0.1256055 -0.1955622 0.1767354 -4.0583180 0.1170616 -0.2615765 0.0112042 -3.7231989 9 Br -2.0795551 0.3969236 -0.4100144 0.4502764 -1.5856505 0.0443475 -0.4217829 -0.0455372 -0.6091950 10 Br -2.0795551 -0.3969236 0.4100144 -0.4502764 -1.5856505 0.0443475 0.4217829 -0.0455372 -0.6091950 11 Br -2.0795551 -0.3969236 -0.4100144 -0.4502764 -1.5856505 -0.0443475 -0.4217829 0.0455372 -0.6091950 12 Br -2.0795551 0.3969236 0.4100144 0.4502764 -1.5856505 -0.0443475 0.4217829 0.0455372 -0.6091950 13 Br -2.0795551 0.3969236 -0.4100144 0.4502764 -1.5856505 0.0443475 -0.4217829 -0.0455372 -0.6091950 14 Br -2.0795551 -0.3969236 0.4100144 -0.4502764 -1.5856505 0.0443475 0.4217829 -0.0455372 -0.6091950 15 Br -2.0795551 -0.3969236 -0.4100144 -0.4502764 -1.5856505 -0.0443475 -0.4217829 0.0455372 -0.6091950 16 Br -2.0795551 0.3969236 0.4100144 0.4502764 -1.5856505 -0.0443475 0.4217829 0.0455372 -0.6091950 17 Br -1.3267597 -0.3642471 0.0756033 -0.4283804 -1.1169627 -0.6329331 0.0082909 -0.6129667 -2.1008218 18 Br -1.3267597 0.3642471 -0.0756033 0.4283804 -1.1169627 -0.6329331 -0.0082909 -0.6129667 -2.1008218 19 Br -1.3267597 0.3642471 0.0756033 0.4283804 -1.1169627 0.6329331 0.0082909 0.6129667 -2.1008218 20 Br -1.3267597 -0.3642471 -0.0756033 -0.4283804 -1.1169627 0.6329331 -0.0082909 0.6129667 -2.1008218 21 Br -1.3267597 -0.3642471 0.0756033 -0.4283804 -1.1169627 -0.6329331 0.0082909 -0.6129667 -2.1008218 22 Br -1.3267597 0.3642471 -0.0756033 0.4283804 -1.1169627 -0.6329331 -0.0082909 -0.6129667 -2.1008218 23 Br -1.3267597 0.3642471 0.0756033 0.4283804 -1.1169627 0.6329331 0.0082909 0.6129667 -2.1008218 24 Br -1.3267597 -0.3642471 -0.0756033 -0.4283804 -1.1169627 0.6329331 -0.0082909 0.6129667 -2.1008218 25 Br -1.9537496 0.0227402 0.5744036 -0.0683266 -0.7843255 -0.0684352 0.7421791 -0.1320135 -1.7138984 26 Br -1.9537496 -0.0227402 -0.5744036 0.0683266 -0.7843255 -0.0684352 -0.7421791 -0.1320135 -1.7138984 27 Br -1.9537496 -0.0227402 0.5744036 0.0683266 -0.7843255 0.0684352 0.7421791 0.1320135 -1.7138984 28 Br -1.9537496 0.0227402 -0.5744036 -0.0683266 -0.7843255 0.0684352 -0.7421791 0.1320135 -1.7138984 29 Br -1.9537496 0.0227402 0.5744036 -0.0683266 -0.7843255 -0.0684352 0.7421791 -0.1320135 -1.7138984 30 Br -1.9537496 -0.0227402 -0.5744036 0.0683266 -0.7843255 -0.0684352 -0.7421791 -0.1320135 -1.7138984 31 Br -1.9537496 -0.0227402 0.5744036 0.0683266 -0.7843255 0.0684352 0.7421791 0.1320135 -1.7138984 32 Br -1.9537496 0.0227402 -0.5744036 -0.0683266 -0.7843255 0.0684352 -0.7421791 0.1320135 -1.7138984 33 Br -1.6731980 -0.0332752 0.3176381 -0.0591611 -1.4099944 0.2106096 0.2866934 0.1607022 -1.2033407 34 Br -1.6731980 0.0332752 -0.3176381 0.0591611 -1.4099944 0.2106096 -0.2866934 0.1607022 -1.2033407 35 Br -1.6731980 0.0332752 0.3176381 0.0591611 -1.4099944 -0.2106096 0.2866934 -0.1607022 -1.2033407 36 Br -1.6731980 -0.0332752 -0.3176381 -0.0591611 -1.4099944 -0.2106096 -0.2866934 -0.1607022 -1.2033407 37 Br -1.6731980 -0.0332752 0.3176381 -0.0591611 -1.4099944 0.2106096 0.2866934 0.1607022 -1.2033407 38 Br -1.6731980 0.0332752 -0.3176381 0.0591611 -1.4099944 0.2106096 -0.2866934 0.1607022 -1.2033407 39 Br -1.6731980 0.0332752 0.3176381 0.0591611 -1.4099944 -0.2106096 0.2866934 -0.1607022 -1.2033407 40 Br -1.6731980 -0.0332752 -0.3176381 -0.0591611 -1.4099944 -0.2106096 -0.2866934 -0.1607022 -1.2033407 41 Br -1.0445709 0.3507848 -0.4239712 0.3134814 -1.8769381 -0.0093378 -0.3604999 -0.0507772 -1.0526731 42 Br -1.0445709 -0.3507848 0.4239712 -0.3134814 -1.8769381 -0.0093378 0.3604999 -0.0507772 -1.0526731 43 Br -1.0445709 -0.3507848 -0.4239712 -0.3134814 -1.8769381 0.0093378 -0.3604999 0.0507772 -1.0526731 44 Br -1.0445709 0.3507848 0.4239712 0.3134814 -1.8769381 0.0093378 0.3604999 0.0507772 -1.0526731 45 Br -1.0445709 0.3507848 -0.4239712 0.3134814 -1.8769381 -0.0093378 -0.3604999 -0.0507772 -1.0526731 46 Br -1.0445709 -0.3507848 0.4239712 -0.3134814 -1.8769381 -0.0093378 0.3604999 -0.0507772 -1.0526731 47 Br -1.0445709 -0.3507848 -0.4239712 -0.3134814 -1.8769381 0.0093378 -0.3604999 0.0507772 -1.0526731 48 Br -1.0445709 0.3507848 0.4239712 0.3134814 -1.8769381 0.0093378 0.3604999 0.0507772 -1.0526731 49 Br -1.1311139 0.0401424 0.3860814 0.0444193 -1.4933420 -0.3221579 0.3149480 -0.3611877 -1.1738819 50 Br -1.1311139 -0.0401424 -0.3860814 -0.0444193 -1.4933420 -0.3221579 -0.3149480 -0.3611877 -1.1738819 51 Br -1.1311139 -0.0401424 0.3860814 -0.0444193 -1.4933420 0.3221579 0.3149480 0.3611877 -1.1738819 52 Br -1.1311139 0.0401424 -0.3860814 0.0444193 -1.4933420 0.3221579 -0.3149480 0.3611877 -1.1738819 53 Br -1.1311139 0.0401424 0.3860814 0.0444193 -1.4933420 -0.3221579 0.3149480 -0.3611877 -1.1738819 54 Br -1.1311139 -0.0401424 -0.3860814 -0.0444193 -1.4933420 -0.3221579 -0.3149480 -0.3611877 -1.1738819 55 Br -1.1311139 -0.0401424 0.3860814 -0.0444193 -1.4933420 0.3221579 0.3149480 0.3611877 -1.1738819 56 Br -1.1311139 0.0401424 -0.3860814 0.0444193 -1.4933420 0.3221579 -0.3149480 0.3611877 -1.1738819 57 La 4.2077281 0.1773980 -0.3091027 0.2551666 3.6419235 0.3762421 -0.3453606 0.4953202 3.7288936 58 La 4.2077281 -0.1773980 0.3091027 -0.2551666 3.6419235 0.3762421 0.3453606 0.4953202 3.7288936 59 La 4.2077281 -0.1773980 -0.3091027 -0.2551666 3.6419235 -0.3762421 -0.3453606 -0.4953202 3.7288936 60 La 4.2077281 0.1773980 0.3091027 0.2551666 3.6419235 -0.3762421 0.3453606 -0.4953202 3.7288936 61 La 4.2077281 0.1773980 -0.3091027 0.2551666 3.6419235 0.3762421 -0.3453606 0.4953202 3.7288936 62 La 4.2077281 -0.1773980 0.3091027 -0.2551666 3.6419235 0.3762421 0.3453606 0.4953202 3.7288936 63 La 4.2077281 -0.1773980 -0.3091027 -0.2551666 3.6419235 -0.3762421 -0.3453606 -0.4953202 3.7288936 64 La 4.2077281 0.1773980 0.3091027 0.2551666 3.6419235 -0.3762421 0.3453606 -0.4953202 3.7288936 65 La 4.2074834 -0.2335643 -0.7031855 -0.2981923 3.7210963 0.6019161 -0.6656775 0.3067431 4.6425692 66 La 4.2074834 0.2335643 0.7031855 0.2981923 3.7210963 0.6019161 0.6656775 0.3067431 4.6425692 67 La 4.2074834 0.2335643 -0.7031855 0.2981923 3.7210963 -0.6019161 -0.6656775 -0.3067431 4.6425692 68 La 4.2074834 -0.2335643 0.7031855 -0.2981923 3.7210963 -0.6019161 0.6656775 -0.3067431 4.6425692 69 La 4.2074834 -0.2335643 -0.7031855 -0.2981923 3.7210963 0.6019161 -0.6656775 0.3067431 4.6425692 70 La 4.2074834 0.2335643 0.7031855 0.2981923 3.7210963 0.6019161 0.6656775 0.3067431 4.6425692 71 La 4.2074834 0.2335643 -0.7031855 0.2981923 3.7210963 -0.6019161 -0.6656775 -0.3067431 4.6425692 72 La 4.2074834 -0.2335643 0.7031855 -0.2981923 3.7210963 -0.6019161 0.6656775 -0.3067431 4.6425692 73 La 3.9309512 0.2873258 0.0270831 0.3936606 4.9625114 -0.1382251 0.0513065 -0.1918458 3.2055470 74 La 3.9309512 -0.2873258 -0.0270831 -0.3936606 4.9625114 -0.1382251 -0.0513065 -0.1918458 3.2055470 75 La 3.9309512 -0.2873258 0.0270831 -0.3936606 4.9625114 0.1382251 0.0513065 0.1918458 3.2055470 76 La 3.9309512 0.2873258 -0.0270831 0.3936606 4.9625114 0.1382251 -0.0513065 0.1918458 3.2055470 77 La 3.9309512 0.2873258 0.0270831 0.3936606 4.9625114 -0.1382251 0.0513065 -0.1918458 3.2055470 78 La 3.9309512 -0.2873258 -0.0270831 -0.3936606 4.9625114 -0.1382251 -0.0513065 -0.1918458 3.2055470 79 La 3.9309512 -0.2873258 0.0270831 -0.3936606 4.9625114 0.1382251 0.0513065 0.1918458 3.2055470 80 La 3.9309512 0.2873258 -0.0270831 0.3936606 4.9625114 0.1382251 -0.0513065 0.1918458 3.2055470 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 4 3 ] 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: 0.32, Number of G-points: 303, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/18) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 18 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 0.645 ( 0.000 0.000 0.000) 0.000 0.664 ( 0.000 0.000 0.000) 0.000 0.739 ( 0.000 0.000 0.000) 0.000 1.013 ( 0.000 0.000 0.000) 0.000 1.020 ( 0.000 0.000 0.000) 0.000 1.044 ( 0.000 0.000 0.000) 0.000 1.083 ( 0.000 0.000 0.000) 0.000 1.198 ( 0.000 0.000 0.000) 0.000 1.245 ( 0.000 0.000 0.000) 0.000 1.267 ( 0.000 0.000 0.000) 0.000 1.267 ( 0.000 0.000 0.000) 0.000 1.296 ( 0.000 0.000 0.000) 0.000 1.348 ( 0.000 0.000 0.000) 0.000 1.361 ( 0.000 0.000 0.000) 0.000 1.366 ( 0.000 0.000 0.000) 0.000 1.368 ( 0.000 0.000 0.000) 0.000 1.372 ( 0.000 0.000 0.000) 0.000 1.392 ( 0.000 0.000 0.000) 0.000 1.406 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.450 ( 0.000 0.000 0.000) 0.000 1.458 ( 0.000 0.000 0.000) 0.000 1.518 ( 0.000 0.000 0.000) 0.000 1.531 ( 0.000 0.000 0.000) 0.000 1.537 ( 0.000 0.000 0.000) 0.000 1.575 ( 0.000 0.000 0.000) 0.000 1.591 ( 0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 0.000) 0.000 1.701 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 1.711 ( 0.000 0.000 0.000) 0.000 1.716 ( 0.000 0.000 0.000) 0.000 1.716 ( 0.000 0.000 0.000) 0.000 1.717 ( 0.000 0.000 0.000) 0.000 1.721 ( 0.000 0.000 0.000) 0.000 1.791 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 1.825 ( 0.000 0.000 0.000) 0.000 1.838 ( 0.000 0.000 0.000) 0.000 1.867 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 1.921 ( 0.000 0.000 0.000) 0.000 1.922 ( 0.000 0.000 0.000) 0.000 1.926 ( 0.000 0.000 0.000) 0.000 1.949 ( 0.000 0.000 0.000) 0.000 1.986 ( 0.000 0.000 0.000) 0.000 1.992 ( 0.000 0.000 0.000) 0.000 2.015 ( 0.000 0.000 0.000) 0.000 2.047 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.091 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.128 ( 0.000 0.000 0.000) 0.000 2.189 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.206 ( 0.000 0.000 0.000) 0.000 2.233 ( 0.000 0.000 0.000) 0.000 2.239 ( 0.000 0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.281 ( 0.000 0.000 0.000) 0.000 2.313 ( 0.000 0.000 0.000) 0.000 2.320 ( 0.000 0.000 0.000) 0.000 2.323 ( 0.000 0.000 0.000) 0.000 2.359 ( 0.000 0.000 0.000) 0.000 2.385 ( 0.000 0.000 0.000) 0.000 2.408 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.506 ( 0.000 0.000 0.000) 0.000 2.529 ( 0.000 0.000 0.000) 0.000 2.550 ( 0.000 0.000 0.000) 0.000 2.555 ( 0.000 0.000 0.000) 0.000 2.557 ( 0.000 0.000 0.000) 0.000 2.590 ( 0.000 0.000 0.000) 0.000 2.591 ( 0.000 0.000 0.000) 0.000 2.639 ( 0.000 0.000 0.000) 0.000 2.646 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.690 ( 0.000 0.000 0.000) 0.000 2.698 ( 0.000 0.000 0.000) 0.000 2.760 ( 0.000 0.000 0.000) 0.000 2.777 ( 0.000 0.000 0.000) 0.000 2.792 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.818 ( 0.000 0.000 0.000) 0.000 2.821 ( 0.000 0.000 0.000) 0.000 2.882 ( 0.000 0.000 0.000) 0.000 2.885 ( 0.000 0.000 0.000) 0.000 2.892 ( 0.000 0.000 0.000) 0.000 2.908 ( 0.000 0.000 0.000) 0.000 2.938 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 2.969 ( 0.000 0.000 0.000) 0.000 2.970 ( 0.000 0.000 0.000) 0.000 3.025 ( 0.000 0.000 0.000) 0.000 3.042 ( 0.000 0.000 0.000) 0.000 3.072 ( 0.000 0.000 0.000) 0.000 3.091 ( 0.000 0.000 0.000) 0.000 3.096 ( 0.000 0.000 0.000) 0.000 3.124 ( 0.000 0.000 0.000) 0.000 3.147 ( 0.000 0.000 0.000) 0.000 3.147 ( 0.000 0.000 0.000) 0.000 3.168 ( 0.000 0.000 0.000) 0.000 3.169 ( 0.000 0.000 0.000) 0.000 3.194 ( 0.000 0.000 0.000) 0.000 3.211 ( 0.000 0.000 0.000) 0.000 3.215 ( 0.000 0.000 0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.240 ( 0.000 0.000 0.000) 0.000 3.272 ( 0.000 0.000 0.000) 0.000 3.278 ( 0.000 0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.288 ( 0.000 0.000 0.000) 0.000 3.295 ( 0.000 0.000 0.000) 0.000 3.351 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.370 ( 0.000 0.000 0.000) 0.000 3.372 ( 0.000 0.000 0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 3.401 ( 0.000 0.000 0.000) 0.000 3.423 ( 0.000 0.000 0.000) 0.000 3.441 ( 0.000 0.000 0.000) 0.000 3.451 ( 0.000 0.000 0.000) 0.000 3.465 ( 0.000 0.000 0.000) 0.000 3.482 ( 0.000 0.000 0.000) 0.000 3.491 ( 0.000 0.000 0.000) 0.000 3.509 ( 0.000 0.000 0.000) 0.000 3.518 ( 0.000 0.000 0.000) 0.000 3.525 ( 0.000 0.000 0.000) 0.000 3.544 ( 0.000 0.000 0.000) 0.000 3.581 ( 0.000 0.000 0.000) 0.000 3.617 ( 0.000 0.000 0.000) 0.000 3.618 ( 0.000 0.000 0.000) 0.000 3.648 ( 0.000 0.000 0.000) 0.000 3.650 ( 0.000 0.000 0.000) 0.000 3.650 ( 0.000 0.000 0.000) 0.000 3.657 ( 0.000 0.000 0.000) 0.000 3.658 ( 0.000 0.000 0.000) 0.000 3.658 ( 0.000 0.000 0.000) 0.000 3.681 ( 0.000 0.000 0.000) 0.000 3.681 ( 0.000 0.000 0.000) 0.000 3.717 ( 0.000 0.000 0.000) 0.000 3.737 ( 0.000 0.000 0.000) 0.000 3.746 ( 0.000 0.000 0.000) 0.000 3.759 ( 0.000 0.000 0.000) 0.000 3.764 ( 0.000 0.000 0.000) 0.000 3.785 ( 0.000 0.000 0.000) 0.000 3.787 ( 0.000 0.000 0.000) 0.000 3.820 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 3.874 ( 0.000 0.000 0.000) 0.000 3.887 ( 0.000 0.000 0.000) 0.000 3.889 ( 0.000 0.000 0.000) 0.000 3.915 ( 0.000 0.000 0.000) 0.000 3.922 ( 0.000 0.000 0.000) 0.000 3.939 ( 0.000 0.000 0.000) 0.000 3.957 ( 0.000 0.000 0.000) 0.000 3.960 ( 0.000 0.000 0.000) 0.000 3.966 ( 0.000 0.000 0.000) 0.000 3.985 ( 0.000 0.000 0.000) 0.000 4.003 ( 0.000 0.000 0.000) 0.000 4.018 ( 0.000 0.000 0.000) 0.000 4.037 ( 0.000 0.000 0.000) 0.000 4.095 ( 0.000 0.000 0.000) 0.000 4.119 ( 0.000 0.000 0.000) 0.000 4.126 ( 0.000 0.000 0.000) 0.000 4.152 ( 0.000 0.000 0.000) 0.000 4.175 ( 0.000 0.000 0.000) 0.000 4.185 ( 0.000 0.000 0.000) 0.000 4.190 ( 0.000 0.000 0.000) 0.000 4.221 ( 0.000 0.000 0.000) 0.000 4.256 ( 0.000 0.000 0.000) 0.000 4.264 ( 0.000 0.000 0.000) 0.000 4.266 ( 0.000 0.000 0.000) 0.000 4.334 ( 0.000 0.000 0.000) 0.000 4.367 ( 0.000 0.000 0.000) 0.000 4.381 ( 0.000 0.000 0.000) 0.000 4.423 ( 0.000 0.000 0.000) 0.000 4.445 ( 0.000 0.000 0.000) 0.000 4.462 ( 0.000 0.000 0.000) 0.000 4.506 ( 0.000 0.000 0.000) 0.000 4.511 ( 0.000 0.000 0.000) 0.000 4.541 ( 0.000 0.000 0.000) 0.000 4.609 ( 0.000 0.000 0.000) 0.000 4.639 ( 0.000 0.000 0.000) 0.000 4.668 ( 0.000 0.000 0.000) 0.000 4.704 ( 0.000 0.000 0.000) 0.000 4.727 ( 0.000 0.000 0.000) 0.000 4.729 ( 0.000 0.000 0.000) 0.000 4.782 ( 0.000 0.000 0.000) 0.000 4.808 ( 0.000 0.000 0.000) 0.000 4.856 ( 0.000 0.000 0.000) 0.000 4.901 ( 0.000 0.000 0.000) 0.000 4.922 ( 0.000 0.000 0.000) 0.000 5.106 ( 0.000 0.000 0.000) 0.000 5.108 ( 0.000 0.000 0.000) 0.000 5.143 ( 0.000 0.000 0.000) 0.000 5.176 ( 0.000 0.000 0.000) 0.000 5.192 ( 0.000 0.000 0.000) 0.000 5.260 ( 0.000 0.000 0.000) 0.000 5.290 ( 0.000 0.000 0.000) 0.000 5.331 ( 0.000 0.000 0.000) 0.000 5.419 ( 0.000 0.000 0.000) 0.000 5.602 ( 0.000 0.000 0.000) 0.000 5.641 ( 0.000 0.000 0.000) 0.000 5.690 ( 0.000 0.000 0.000) 0.000 5.775 ( 0.000 0.000 0.000) 0.000 5.802 ( 0.000 0.000 0.000) 0.000 5.846 ( 0.000 0.000 0.000) 0.000 9.941 ( 0.000 0.000 0.000) 0.000 9.977 ( 0.000 0.000 0.000) 0.000 10.082 ( 0.000 0.000 0.000) 0.000 10.106 ( 0.000 0.000 0.000) 0.000 11.457 ( 0.000 0.000 0.000) 0.000 11.486 ( 0.000 0.000 0.000) 0.000 11.644 ( 0.000 0.000 0.000) 0.000 11.848 ( 0.000 0.000 0.000) 0.000 12.643 ( 0.000 0.000 0.000) 0.000 12.719 ( 0.000 0.000 0.000) 0.000 12.970 ( 0.000 0.000 0.000) 0.000 13.033 ( 0.000 0.000 0.000) 0.000 13.097 ( 0.000 0.000 0.000) 0.000 13.244 ( 0.000 0.000 0.000) 0.000 13.331 ( 0.000 0.000 0.000) 0.000 13.431 ( 0.000 0.000 0.000) 0.000 13.861 ( 0.000 0.000 0.000) 0.000 14.016 ( 0.000 0.000 0.000) 0.000 14.376 ( 0.000 0.000 0.000) 0.000 14.400 ( 0.000 0.000 0.000) 0.000 14.417 ( 0.000 0.000 0.000) 0.000 14.444 ( 0.000 0.000 0.000) 0.000 14.660 ( 0.000 0.000 0.000) 0.000 14.783 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/18) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( 15.200 0.000 0.000) 15.200 0.349 ( 19.139 0.000 0.000) 19.139 0.640 ( 34.223 0.000 0.000) 34.223 0.701 ( 2.903 0.000 0.000) 2.903 0.727 ( 1.649 0.000 0.000) 1.649 0.778 ( 4.003 0.000 0.000) 4.003 1.030 ( 1.547 0.000 0.000) 1.547 1.051 ( 3.067 0.000 0.000) 3.067 1.076 ( -0.586 0.000 0.000) 0.586 1.102 ( 6.376 0.000 0.000) 6.376 1.124 ( -5.136 0.000 0.000) 5.136 1.218 ( -6.694 0.000 0.000) 6.694 1.238 ( -6.014 0.000 0.000) 6.014 1.245 ( -0.786 0.000 0.000) 0.786 1.272 ( -1.525 0.000 0.000) 1.525 1.287 ( -3.610 0.000 0.000) 3.610 1.307 ( -6.667 0.000 0.000) 6.667 1.320 ( -4.321 0.000 0.000) 4.321 1.332 ( -6.126 0.000 0.000) 6.126 1.348 ( -1.219 0.000 0.000) 1.219 1.375 ( -0.631 0.000 0.000) 0.631 1.379 ( -4.212 0.000 0.000) 4.212 1.415 ( -1.992 0.000 0.000) 1.992 1.457 ( 5.581 0.000 0.000) 5.581 1.463 ( -1.335 0.000 0.000) 1.335 1.493 ( 1.072 0.000 0.000) 1.072 1.519 ( -0.440 0.000 0.000) 0.440 1.536 ( -3.686 0.000 0.000) 3.686 1.543 ( 0.219 0.000 0.000) 0.219 1.559 ( -5.722 0.000 0.000) 5.722 1.610 ( -4.399 0.000 0.000) 4.399 1.638 ( 1.627 0.000 0.000) 1.627 1.670 ( -4.325 0.000 0.000) 4.325 1.707 ( -0.059 0.000 0.000) 0.059 1.736 ( 2.011 0.000 0.000) 2.011 1.752 ( 2.458 0.000 0.000) 2.458 1.762 ( 2.920 0.000 0.000) 2.920 1.797 ( 3.934 0.000 0.000) 3.934 1.814 ( -0.032 0.000 0.000) 0.032 1.829 ( 1.472 0.000 0.000) 1.472 1.831 ( 1.063 0.000 0.000) 1.063 1.832 ( -0.715 0.000 0.000) 0.715 1.850 ( 1.014 0.000 0.000) 1.014 1.885 ( -1.223 0.000 0.000) 1.223 1.892 ( -1.157 0.000 0.000) 1.157 1.895 ( 0.789 0.000 0.000) 0.789 1.933 ( -0.829 0.000 0.000) 0.829 1.936 ( 2.035 0.000 0.000) 2.035 1.966 ( 2.662 0.000 0.000) 2.662 1.970 ( -3.891 0.000 0.000) 3.891 1.999 ( 0.729 0.000 0.000) 0.729 2.026 ( -1.645 0.000 0.000) 1.645 2.055 ( -3.930 0.000 0.000) 3.930 2.078 ( 1.562 0.000 0.000) 1.562 2.085 ( 1.562 0.000 0.000) 1.562 2.086 ( 2.368 0.000 0.000) 2.368 2.124 ( 1.053 0.000 0.000) 1.053 2.168 ( -2.219 0.000 0.000) 2.219 2.182 ( -3.273 0.000 0.000) 3.273 2.192 ( -5.053 0.000 0.000) 5.053 2.212 ( -2.109 0.000 0.000) 2.109 2.215 ( 2.866 0.000 0.000) 2.866 2.253 ( 1.516 0.000 0.000) 1.516 2.308 ( -0.704 0.000 0.000) 0.704 2.325 ( 4.326 0.000 0.000) 4.326 2.333 ( 1.718 0.000 0.000) 1.718 2.359 ( 0.176 0.000 0.000) 0.176 2.397 ( -1.296 0.000 0.000) 1.296 2.402 ( 4.813 0.000 0.000) 4.813 2.424 ( 1.424 0.000 0.000) 1.424 2.445 ( 2.046 0.000 0.000) 2.046 2.457 ( 2.310 0.000 0.000) 2.310 2.470 ( -1.229 0.000 0.000) 1.229 2.496 ( -1.364 0.000 0.000) 1.364 2.497 ( 1.054 0.000 0.000) 1.054 2.512 ( -2.304 0.000 0.000) 2.304 2.541 ( -2.033 0.000 0.000) 2.033 2.550 ( -1.085 0.000 0.000) 1.085 2.590 ( 2.385 0.000 0.000) 2.385 2.590 ( 2.613 0.000 0.000) 2.613 2.596 ( 0.543 0.000 0.000) 0.543 2.647 ( 4.433 0.000 0.000) 4.433 2.658 ( -0.231 0.000 0.000) 0.231 2.660 ( 0.075 0.000 0.000) 0.075 2.661 ( 0.351 0.000 0.000) 0.351 2.684 ( 3.661 0.000 0.000) 3.661 2.707 ( -2.969 0.000 0.000) 2.969 2.758 ( 0.983 0.000 0.000) 0.983 2.790 ( -3.153 0.000 0.000) 3.153 2.791 ( 1.444 0.000 0.000) 1.444 2.821 ( 2.812 0.000 0.000) 2.812 2.843 ( 2.291 0.000 0.000) 2.291 2.858 ( 2.827 0.000 0.000) 2.827 2.867 ( 0.649 0.000 0.000) 0.649 2.893 ( -1.091 0.000 0.000) 1.091 2.907 ( -3.471 0.000 0.000) 3.471 2.910 ( -1.551 0.000 0.000) 1.551 2.919 ( 1.609 0.000 0.000) 1.609 2.929 ( 2.065 0.000 0.000) 2.065 2.990 ( 2.065 0.000 0.000) 2.065 3.003 ( 1.560 0.000 0.000) 1.560 3.012 ( -1.513 0.000 0.000) 1.513 3.057 ( -3.426 0.000 0.000) 3.426 3.078 ( 0.046 0.000 0.000) 0.046 3.085 ( -1.739 0.000 0.000) 1.739 3.100 ( 0.349 0.000 0.000) 0.349 3.107 ( -3.086 0.000 0.000) 3.086 3.118 ( -1.020 0.000 0.000) 1.020 3.119 ( -4.707 0.000 0.000) 4.707 3.138 ( 0.210 0.000 0.000) 0.210 3.150 ( -2.538 0.000 0.000) 2.538 3.171 ( -0.482 0.000 0.000) 0.482 3.186 ( -4.710 0.000 0.000) 4.710 3.204 ( 1.893 0.000 0.000) 1.893 3.214 ( -0.443 0.000 0.000) 0.443 3.254 ( 2.246 0.000 0.000) 2.246 3.270 ( -4.581 0.000 0.000) 4.581 3.301 ( 0.464 0.000 0.000) 0.464 3.304 ( 0.288 0.000 0.000) 0.288 3.315 ( 1.017 0.000 0.000) 1.017 3.333 ( 0.720 0.000 0.000) 0.720 3.342 ( -4.061 0.000 0.000) 4.061 3.359 ( 1.482 0.000 0.000) 1.482 3.362 ( -0.204 0.000 0.000) 0.204 3.374 ( 2.770 0.000 0.000) 2.770 3.385 ( 0.370 0.000 0.000) 0.370 3.429 ( 0.579 0.000 0.000) 0.579 3.435 ( -0.396 0.000 0.000) 0.396 3.449 ( 2.226 0.000 0.000) 2.226 3.455 ( -0.303 0.000 0.000) 0.303 3.456 ( -0.353 0.000 0.000) 0.353 3.483 ( -1.828 0.000 0.000) 1.828 3.504 ( 0.852 0.000 0.000) 0.852 3.505 ( -1.271 0.000 0.000) 1.271 3.507 ( -1.189 0.000 0.000) 1.189 3.534 ( -4.534 0.000 0.000) 4.534 3.556 ( -1.249 0.000 0.000) 1.249 3.565 ( -1.268 0.000 0.000) 1.268 3.598 ( 2.173 0.000 0.000) 2.173 3.609 ( 1.657 0.000 0.000) 1.657 3.609 ( -3.830 0.000 0.000) 3.830 3.647 ( -2.059 0.000 0.000) 2.059 3.660 ( 0.793 0.000 0.000) 0.793 3.664 ( 1.301 0.000 0.000) 1.301 3.669 ( -0.286 0.000 0.000) 0.286 3.699 ( 2.797 0.000 0.000) 2.797 3.714 ( -2.198 0.000 0.000) 2.198 3.716 ( 3.184 0.000 0.000) 3.184 3.723 ( -2.232 0.000 0.000) 2.232 3.737 ( 1.034 0.000 0.000) 1.034 3.759 ( 1.127 0.000 0.000) 1.127 3.787 ( 1.758 0.000 0.000) 1.758 3.807 ( 1.895 0.000 0.000) 1.895 3.808 ( -1.018 0.000 0.000) 1.018 3.811 ( 1.726 0.000 0.000) 1.726 3.819 ( 1.247 0.000 0.000) 1.247 3.882 ( -1.577 0.000 0.000) 1.577 3.883 ( 1.565 0.000 0.000) 1.565 3.897 ( -2.096 0.000 0.000) 2.096 3.924 ( 3.444 0.000 0.000) 3.444 3.944 ( 2.914 0.000 0.000) 2.914 3.959 ( 0.129 0.000 0.000) 0.129 3.963 ( 1.192 0.000 0.000) 1.192 3.966 ( -2.195 0.000 0.000) 2.195 3.975 ( 2.092 0.000 0.000) 2.092 3.979 ( -0.538 0.000 0.000) 0.538 3.995 ( 0.872 0.000 0.000) 0.872 4.002 ( 0.117 0.000 0.000) 0.117 4.018 ( 0.259 0.000 0.000) 0.259 4.046 ( -3.179 0.000 0.000) 3.179 4.080 ( -4.080 0.000 0.000) 4.080 4.117 ( -0.576 0.000 0.000) 0.576 4.140 ( -2.213 0.000 0.000) 2.213 4.183 ( 0.268 0.000 0.000) 0.268 4.187 ( 4.225 0.000 0.000) 4.225 4.200 ( -0.336 0.000 0.000) 0.336 4.237 ( -1.826 0.000 0.000) 1.826 4.251 ( 2.517 0.000 0.000) 2.517 4.260 ( 4.111 0.000 0.000) 4.111 4.272 ( 0.288 0.000 0.000) 0.288 4.293 ( 0.796 0.000 0.000) 0.796 4.330 ( -2.471 0.000 0.000) 2.471 4.359 ( 1.939 0.000 0.000) 1.939 4.360 ( -1.884 0.000 0.000) 1.884 4.443 ( 1.946 0.000 0.000) 1.946 4.480 ( 2.721 0.000 0.000) 2.721 4.519 ( 0.726 0.000 0.000) 0.726 4.533 ( 5.210 0.000 0.000) 5.210 4.540 ( 0.292 0.000 0.000) 0.292 4.584 ( -1.886 0.000 0.000) 1.886 4.611 ( -3.129 0.000 0.000) 3.129 4.640 ( 0.272 0.000 0.000) 0.272 4.664 ( -5.355 0.000 0.000) 5.355 4.696 ( -1.170 0.000 0.000) 1.170 4.755 ( 2.196 0.000 0.000) 2.196 4.764 ( 3.244 0.000 0.000) 3.244 4.780 ( 0.419 0.000 0.000) 0.419 4.818 ( 1.741 0.000 0.000) 1.741 4.927 ( 0.672 0.000 0.000) 0.672 4.955 ( 4.543 0.000 0.000) 4.543 5.079 ( -5.715 0.000 0.000) 5.715 5.107 ( 0.277 0.000 0.000) 0.277 5.126 ( 1.612 0.000 0.000) 1.612 5.183 ( 0.076 0.000 0.000) 0.076 5.205 ( 0.644 0.000 0.000) 0.644 5.226 ( -3.403 0.000 0.000) 3.403 5.263 ( -2.491 0.000 0.000) 2.491 5.296 ( -5.323 0.000 0.000) 5.323 5.360 ( 3.128 0.000 0.000) 3.128 5.429 ( 1.059 0.000 0.000) 1.059 5.574 ( -4.055 0.000 0.000) 4.055 5.615 ( -2.976 0.000 0.000) 2.976 5.751 ( 3.639 0.000 0.000) 3.639 5.787 ( 1.233 0.000 0.000) 1.233 5.806 ( 0.354 0.000 0.000) 0.354 5.843 ( -0.256 0.000 0.000) 0.256 9.964 ( 2.370 0.000 0.000) 2.370 9.987 ( 1.124 0.000 0.000) 1.124 10.075 ( -0.753 0.000 0.000) 0.753 10.097 ( -1.027 0.000 0.000) 1.027 11.546 ( 5.901 0.000 0.000) 5.901 11.674 ( 3.280 0.000 0.000) 3.280 11.831 ( -1.983 0.000 0.000) 1.983 11.985 ( -4.707 0.000 0.000) 4.707 12.693 ( 5.035 0.000 0.000) 5.035 12.981 ( 1.428 0.000 0.000) 1.428 13.034 ( -5.651 0.000 0.000) 5.651 13.061 ( 2.850 0.000 0.000) 2.850 13.169 ( -3.643 0.000 0.000) 3.643 13.237 ( -1.315 0.000 0.000) 1.315 13.395 ( 5.661 0.000 0.000) 5.661 13.459 ( 2.820 0.000 0.000) 2.820 13.906 ( 4.911 0.000 0.000) 4.911 13.986 ( -2.803 0.000 0.000) 2.803 14.305 ( -13.292 0.000 0.000) 13.292 14.349 ( -6.169 0.000 0.000) 6.169 14.449 ( 1.930 0.000 0.000) 1.930 14.453 ( 3.873 0.000 0.000) 3.873 14.636 ( -2.588 0.000 0.000) 2.588 14.752 ( -3.589 0.000 0.000) 3.589 ======================= Grid point 2 (3/18) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 13.134 0.000 0.000) 13.134 0.679 ( 16.655 0.000 0.000) 16.655 0.707 ( -4.149 0.000 0.000) 4.149 0.787 ( 3.772 0.000 0.000) 3.772 0.856 ( 3.726 0.000 0.000) 3.726 1.013 ( -12.890 0.000 0.000) 12.890 1.049 ( 0.430 0.000 0.000) 0.430 1.062 ( -1.383 0.000 0.000) 1.383 1.087 ( 0.350 0.000 0.000) 0.350 1.094 ( -0.027 0.000 0.000) 0.027 1.110 ( -4.303 0.000 0.000) 4.303 1.152 ( -6.858 0.000 0.000) 6.858 1.201 ( 24.747 0.000 0.000) 24.747 1.212 ( -2.149 0.000 0.000) 2.149 1.221 ( -1.212 0.000 0.000) 1.212 1.253 ( 5.947 0.000 0.000) 5.947 1.255 ( 1.688 0.000 0.000) 1.688 1.278 ( -2.876 0.000 0.000) 2.876 1.291 ( 1.816 0.000 0.000) 1.816 1.305 ( -0.007 0.000 0.000) 0.007 1.305 ( -2.738 0.000 0.000) 2.738 1.336 ( -2.546 0.000 0.000) 2.546 1.413 ( 0.782 0.000 0.000) 0.782 1.421 ( -8.614 0.000 0.000) 8.614 1.436 ( -1.299 0.000 0.000) 1.299 1.490 ( -2.234 0.000 0.000) 2.234 1.502 ( 1.122 0.000 0.000) 1.122 1.514 ( -1.218 0.000 0.000) 1.218 1.544 ( 2.385 0.000 0.000) 2.385 1.561 ( 2.897 0.000 0.000) 2.897 1.573 ( -7.795 0.000 0.000) 7.795 1.579 ( -4.781 0.000 0.000) 4.781 1.625 ( 4.085 0.000 0.000) 4.085 1.714 ( 1.187 0.000 0.000) 1.187 1.764 ( -9.268 0.000 0.000) 9.268 1.769 ( -3.220 0.000 0.000) 3.220 1.781 ( -2.865 0.000 0.000) 2.865 1.783 ( 0.899 0.000 0.000) 0.899 1.797 ( 2.341 0.000 0.000) 2.341 1.817 ( 2.329 0.000 0.000) 2.329 1.825 ( -1.746 0.000 0.000) 1.746 1.855 ( 1.636 0.000 0.000) 1.636 1.871 ( -0.549 0.000 0.000) 0.549 1.883 ( 1.992 0.000 0.000) 1.992 1.895 ( -1.249 0.000 0.000) 1.249 1.895 ( -1.187 0.000 0.000) 1.187 1.932 ( 0.866 0.000 0.000) 0.866 1.969 ( 0.203 0.000 0.000) 0.203 1.975 ( 4.067 0.000 0.000) 4.067 1.989 ( 3.058 0.000 0.000) 3.058 1.999 ( 1.899 0.000 0.000) 1.899 2.015 ( 2.680 0.000 0.000) 2.680 2.033 ( 0.233 0.000 0.000) 0.233 2.075 ( -1.499 0.000 0.000) 1.499 2.086 ( -3.697 0.000 0.000) 3.697 2.108 ( -0.551 0.000 0.000) 0.551 2.120 ( -4.548 0.000 0.000) 4.548 2.122 ( -2.181 0.000 0.000) 2.181 2.137 ( 0.400 0.000 0.000) 0.400 2.146 ( 0.671 0.000 0.000) 0.671 2.175 ( -0.822 0.000 0.000) 0.822 2.206 ( -3.473 0.000 0.000) 3.473 2.290 ( 3.824 0.000 0.000) 3.824 2.336 ( 1.901 0.000 0.000) 1.901 2.341 ( -2.459 0.000 0.000) 2.459 2.352 ( 0.127 0.000 0.000) 0.127 2.377 ( 1.400 0.000 0.000) 1.400 2.382 ( 0.835 0.000 0.000) 0.835 2.448 ( 1.018 0.000 0.000) 1.018 2.450 ( 0.972 0.000 0.000) 0.972 2.461 ( 0.337 0.000 0.000) 0.337 2.464 ( 0.234 0.000 0.000) 0.234 2.491 ( -0.083 0.000 0.000) 0.083 2.492 ( 1.776 0.000 0.000) 1.776 2.508 ( -0.172 0.000 0.000) 0.172 2.513 ( -2.365 0.000 0.000) 2.365 2.525 ( 0.650 0.000 0.000) 0.650 2.541 ( 5.067 0.000 0.000) 5.067 2.584 ( -4.617 0.000 0.000) 4.617 2.598 ( -1.313 0.000 0.000) 1.313 2.623 ( -0.078 0.000 0.000) 0.078 2.642 ( -1.351 0.000 0.000) 1.351 2.672 ( 0.127 0.000 0.000) 0.127 2.676 ( -0.055 0.000 0.000) 0.055 2.705 ( 3.348 0.000 0.000) 3.348 2.709 ( 6.113 0.000 0.000) 6.113 2.755 ( 0.399 0.000 0.000) 0.399 2.760 ( -0.566 0.000 0.000) 0.566 2.811 ( 1.607 0.000 0.000) 1.607 2.829 ( 4.747 0.000 0.000) 4.747 2.847 ( -2.290 0.000 0.000) 2.290 2.866 ( 1.825 0.000 0.000) 1.825 2.870 ( 2.052 0.000 0.000) 2.052 2.876 ( 1.126 0.000 0.000) 1.126 2.910 ( 2.709 0.000 0.000) 2.709 2.913 ( 3.954 0.000 0.000) 3.954 2.916 ( -1.512 0.000 0.000) 1.512 2.922 ( 0.257 0.000 0.000) 0.257 2.961 ( -3.702 0.000 0.000) 3.702 2.973 ( -5.558 0.000 0.000) 5.558 2.976 ( 2.238 0.000 0.000) 2.238 3.022 ( 1.134 0.000 0.000) 1.134 3.047 ( -1.204 0.000 0.000) 1.204 3.049 ( -4.963 0.000 0.000) 4.963 3.053 ( 4.940 0.000 0.000) 4.940 3.080 ( 0.694 0.000 0.000) 0.694 3.083 ( 0.391 0.000 0.000) 0.391 3.088 ( -0.811 0.000 0.000) 0.811 3.100 ( -0.858 0.000 0.000) 0.858 3.106 ( -2.032 0.000 0.000) 2.032 3.132 ( -0.866 0.000 0.000) 0.866 3.135 ( -3.608 0.000 0.000) 3.608 3.155 ( 0.184 0.000 0.000) 0.184 3.195 ( -2.213 0.000 0.000) 2.213 3.220 ( -1.188 0.000 0.000) 1.188 3.227 ( -0.859 0.000 0.000) 0.859 3.255 ( -2.404 0.000 0.000) 2.404 3.265 ( -4.121 0.000 0.000) 4.121 3.292 ( 1.294 0.000 0.000) 1.294 3.294 ( -0.344 0.000 0.000) 0.344 3.302 ( -0.492 0.000 0.000) 0.492 3.322 ( -2.798 0.000 0.000) 2.798 3.367 ( 0.796 0.000 0.000) 0.796 3.369 ( -0.344 0.000 0.000) 0.344 3.370 ( 3.546 0.000 0.000) 3.546 3.414 ( -0.553 0.000 0.000) 0.553 3.428 ( 1.487 0.000 0.000) 1.487 3.435 ( -1.609 0.000 0.000) 1.609 3.438 ( -3.472 0.000 0.000) 3.472 3.459 ( -2.498 0.000 0.000) 2.498 3.465 ( 1.337 0.000 0.000) 1.337 3.473 ( 1.936 0.000 0.000) 1.936 3.483 ( -0.421 0.000 0.000) 0.421 3.495 ( 3.267 0.000 0.000) 3.267 3.497 ( 0.170 0.000 0.000) 0.170 3.525 ( 0.382 0.000 0.000) 0.382 3.545 ( -0.105 0.000 0.000) 0.105 3.576 ( 2.095 0.000 0.000) 2.095 3.596 ( -3.332 0.000 0.000) 3.332 3.610 ( -1.442 0.000 0.000) 1.442 3.615 ( -2.012 0.000 0.000) 2.012 3.615 ( 2.775 0.000 0.000) 2.775 3.619 ( -0.948 0.000 0.000) 0.948 3.658 ( -0.685 0.000 0.000) 0.685 3.662 ( -0.815 0.000 0.000) 0.815 3.668 ( -2.663 0.000 0.000) 2.663 3.730 ( 1.248 0.000 0.000) 1.248 3.753 ( -0.133 0.000 0.000) 0.133 3.754 ( 2.333 0.000 0.000) 2.333 3.760 ( 1.291 0.000 0.000) 1.291 3.791 ( 0.124 0.000 0.000) 0.124 3.793 ( 1.254 0.000 0.000) 1.254 3.816 ( 1.100 0.000 0.000) 1.100 3.826 ( -0.116 0.000 0.000) 0.116 3.840 ( 1.180 0.000 0.000) 1.180 3.841 ( 0.721 0.000 0.000) 0.721 3.880 ( 0.492 0.000 0.000) 0.492 3.891 ( 2.634 0.000 0.000) 2.634 3.905 ( -1.532 0.000 0.000) 1.532 3.924 ( 1.526 0.000 0.000) 1.526 3.949 ( -2.737 0.000 0.000) 2.737 3.967 ( 1.025 0.000 0.000) 1.025 3.975 ( -2.688 0.000 0.000) 2.688 3.976 ( 0.621 0.000 0.000) 0.621 3.983 ( 0.306 0.000 0.000) 0.306 3.986 ( -0.858 0.000 0.000) 0.858 3.988 ( 0.026 0.000 0.000) 0.026 4.009 ( -2.436 0.000 0.000) 2.436 4.010 ( 4.328 0.000 0.000) 4.328 4.037 ( 0.482 0.000 0.000) 0.482 4.037 ( 0.927 0.000 0.000) 0.927 4.082 ( -3.729 0.000 0.000) 3.729 4.139 ( 2.761 0.000 0.000) 2.761 4.191 ( -1.476 0.000 0.000) 1.476 4.204 ( 0.488 0.000 0.000) 0.488 4.211 ( -0.624 0.000 0.000) 0.624 4.259 ( 2.766 0.000 0.000) 2.766 4.272 ( 1.290 0.000 0.000) 1.290 4.274 ( 0.208 0.000 0.000) 0.208 4.303 ( 0.148 0.000 0.000) 0.148 4.304 ( -0.024 0.000 0.000) 0.024 4.320 ( -2.192 0.000 0.000) 2.192 4.334 ( 3.028 0.000 0.000) 3.028 4.370 ( -0.772 0.000 0.000) 0.772 4.483 ( 2.291 0.000 0.000) 2.291 4.516 ( 1.124 0.000 0.000) 1.124 4.527 ( -0.107 0.000 0.000) 0.107 4.540 ( -2.937 0.000 0.000) 2.937 4.566 ( -0.026 0.000 0.000) 0.026 4.574 ( -1.014 0.000 0.000) 1.014 4.588 ( -0.202 0.000 0.000) 0.202 4.593 ( 1.221 0.000 0.000) 1.221 4.652 ( 0.661 0.000 0.000) 0.661 4.670 ( -1.490 0.000 0.000) 1.490 4.783 ( 1.019 0.000 0.000) 1.019 4.794 ( 0.132 0.000 0.000) 0.132 4.824 ( 4.908 0.000 0.000) 4.908 4.884 ( 4.821 0.000 0.000) 4.821 4.939 ( -0.366 0.000 0.000) 0.366 4.940 ( -6.979 0.000 0.000) 6.979 5.063 ( 5.028 0.000 0.000) 5.028 5.116 ( 0.877 0.000 0.000) 0.877 5.151 ( -3.924 0.000 0.000) 3.924 5.151 ( 0.695 0.000 0.000) 0.695 5.157 ( -3.052 0.000 0.000) 3.052 5.195 ( -4.452 0.000 0.000) 4.452 5.214 ( 0.433 0.000 0.000) 0.433 5.226 ( -1.136 0.000 0.000) 1.136 5.439 ( 5.301 0.000 0.000) 5.301 5.458 ( 2.221 0.000 0.000) 2.221 5.508 ( -3.257 0.000 0.000) 3.257 5.538 ( -5.288 0.000 0.000) 5.288 5.798 ( 1.556 0.000 0.000) 1.556 5.811 ( -0.025 0.000 0.000) 0.025 5.813 ( 1.490 0.000 0.000) 1.490 5.835 ( -0.805 0.000 0.000) 0.805 10.017 ( 3.136 0.000 0.000) 3.136 10.017 ( 2.043 0.000 0.000) 2.043 10.053 ( -1.725 0.000 0.000) 1.725 10.067 ( -2.303 0.000 0.000) 2.303 11.666 ( 6.751 0.000 0.000) 6.751 11.758 ( 5.924 0.000 0.000) 5.924 11.772 ( -4.706 0.000 0.000) 4.706 11.877 ( -6.806 0.000 0.000) 6.806 12.802 ( 6.631 0.000 0.000) 6.631 12.922 ( -6.555 0.000 0.000) 6.555 13.024 ( 3.259 0.000 0.000) 3.259 13.094 ( -4.305 0.000 0.000) 4.305 13.125 ( 3.967 0.000 0.000) 3.967 13.194 ( -3.344 0.000 0.000) 3.344 13.492 ( 4.127 0.000 0.000) 4.127 13.512 ( 1.978 0.000 0.000) 1.978 13.952 ( 0.627 0.000 0.000) 0.627 14.031 ( 8.623 0.000 0.000) 8.623 14.061 ( -11.390 0.000 0.000) 11.390 14.200 ( -9.544 0.000 0.000) 9.544 14.502 ( 3.743 0.000 0.000) 3.743 14.546 ( 6.108 0.000 0.000) 6.108 14.574 ( -3.997 0.000 0.000) 3.997 14.660 ( -6.160 0.000 0.000) 6.160 ======================= Grid point 5 (4/18) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.299 ( 0.000 13.707 0.000) 13.707 0.330 ( 0.000 15.369 0.000) 15.369 0.590 ( 0.000 21.065 0.000) 21.065 0.718 ( 0.000 5.093 0.000) 5.093 0.746 ( 0.000 4.272 0.000) 4.272 0.879 ( 0.000 7.572 0.000) 7.572 0.948 ( 0.000 -8.606 0.000) 8.606 0.991 ( 0.000 0.168 0.000) 0.168 0.995 ( 0.000 -6.134 0.000) 6.134 1.046 ( 0.000 -9.260 0.000) 9.260 1.062 ( 0.000 6.464 0.000) 6.464 1.178 ( 0.000 1.950 0.000) 1.950 1.260 ( 0.000 -5.291 0.000) 5.291 1.291 ( 0.000 -2.255 0.000) 2.255 1.324 ( 0.000 -2.984 0.000) 2.984 1.340 ( 0.000 -1.600 0.000) 1.600 1.345 ( 0.000 -0.134 0.000) 0.134 1.352 ( 0.000 1.059 0.000) 1.059 1.359 ( 0.000 0.307 0.000) 0.307 1.360 ( 0.000 -2.355 0.000) 2.355 1.367 ( 0.000 0.581 0.000) 0.581 1.410 ( 0.000 3.570 0.000) 3.570 1.446 ( 0.000 -0.016 0.000) 0.016 1.453 ( 0.000 0.251 0.000) 0.251 1.508 ( 0.000 -0.959 0.000) 0.959 1.525 ( 0.000 -0.430 0.000) 0.430 1.547 ( 0.000 5.421 0.000) 5.421 1.583 ( 0.000 1.303 0.000) 1.303 1.596 ( 0.000 -0.727 0.000) 0.727 1.607 ( 0.000 -0.259 0.000) 0.259 1.637 ( 0.000 3.283 0.000) 3.283 1.676 ( 0.000 -1.020 0.000) 1.020 1.702 ( 0.000 1.189 0.000) 1.189 1.717 ( 0.000 -1.481 0.000) 1.481 1.720 ( 0.000 -0.003 0.000) 0.003 1.735 ( 0.000 0.146 0.000) 0.146 1.737 ( 0.000 1.030 0.000) 1.030 1.765 ( 0.000 -1.514 0.000) 1.514 1.779 ( 0.000 3.124 0.000) 3.124 1.808 ( 0.000 2.317 0.000) 2.317 1.830 ( 0.000 0.489 0.000) 0.489 1.872 ( 0.000 -1.296 0.000) 1.296 1.886 ( 0.000 0.133 0.000) 0.133 1.891 ( 0.000 -2.305 0.000) 2.305 1.898 ( 0.000 1.695 0.000) 1.695 1.911 ( 0.000 2.747 0.000) 2.747 1.912 ( 0.000 -0.890 0.000) 0.890 1.929 ( 0.000 -1.567 0.000) 1.567 1.954 ( 0.000 0.456 0.000) 0.456 1.979 ( 0.000 -1.280 0.000) 1.280 1.987 ( 0.000 -0.173 0.000) 0.173 1.990 ( 0.000 -2.753 0.000) 2.753 2.053 ( 0.000 0.010 0.000) 0.010 2.074 ( 0.000 3.022 0.000) 3.022 2.090 ( 0.000 -0.223 0.000) 0.223 2.146 ( 0.000 1.960 0.000) 1.960 2.151 ( 0.000 2.985 0.000) 2.985 2.163 ( 0.000 -1.732 0.000) 1.732 2.177 ( 0.000 -1.651 0.000) 1.651 2.227 ( 0.000 -0.897 0.000) 0.897 2.234 ( 0.000 1.681 0.000) 1.681 2.234 ( 0.000 -0.946 0.000) 0.946 2.240 ( 0.000 0.097 0.000) 0.097 2.297 ( 0.000 -0.585 0.000) 0.585 2.306 ( 0.000 3.398 0.000) 3.398 2.330 ( 0.000 1.494 0.000) 1.494 2.366 ( 0.000 2.844 0.000) 2.844 2.387 ( 0.000 -1.854 0.000) 1.854 2.399 ( 0.000 1.192 0.000) 1.192 2.404 ( 0.000 0.453 0.000) 0.453 2.410 ( 0.000 -0.292 0.000) 0.292 2.411 ( 0.000 -1.525 0.000) 1.525 2.455 ( 0.000 -1.904 0.000) 1.904 2.468 ( 0.000 -3.818 0.000) 3.818 2.469 ( 0.000 -0.361 0.000) 0.361 2.513 ( 0.000 -3.047 0.000) 3.047 2.538 ( 0.000 0.770 0.000) 0.770 2.558 ( 0.000 -0.537 0.000) 0.537 2.569 ( 0.000 -3.171 0.000) 3.171 2.591 ( 0.000 4.214 0.000) 4.214 2.611 ( 0.000 -2.367 0.000) 2.367 2.623 ( 0.000 -1.545 0.000) 1.545 2.632 ( 0.000 -2.057 0.000) 2.057 2.635 ( 0.000 -2.433 0.000) 2.433 2.640 ( 0.000 0.029 0.000) 0.029 2.692 ( 0.000 0.782 0.000) 0.782 2.709 ( 0.000 -5.011 0.000) 5.011 2.709 ( 0.000 0.502 0.000) 0.502 2.754 ( 0.000 -2.722 0.000) 2.722 2.767 ( 0.000 -1.318 0.000) 1.318 2.801 ( 0.000 1.519 0.000) 1.519 2.809 ( 0.000 2.338 0.000) 2.338 2.821 ( 0.000 -3.210 0.000) 3.210 2.882 ( 0.000 -0.148 0.000) 0.148 2.887 ( 0.000 0.732 0.000) 0.732 2.933 ( 0.000 1.146 0.000) 1.146 2.935 ( 0.000 1.023 0.000) 1.023 2.951 ( 0.000 -0.929 0.000) 0.929 2.951 ( 0.000 1.377 0.000) 1.377 2.960 ( 0.000 -2.160 0.000) 2.160 2.987 ( 0.000 -3.106 0.000) 3.106 2.995 ( 0.000 3.135 0.000) 3.135 3.051 ( 0.000 -3.733 0.000) 3.733 3.060 ( 0.000 -1.888 0.000) 1.888 3.075 ( 0.000 -2.247 0.000) 2.247 3.098 ( 0.000 -1.202 0.000) 1.202 3.108 ( 0.000 -3.370 0.000) 3.370 3.128 ( 0.000 1.485 0.000) 1.485 3.134 ( 0.000 -2.409 0.000) 2.409 3.174 ( 0.000 1.470 0.000) 1.470 3.180 ( 0.000 -0.690 0.000) 0.690 3.214 ( 0.000 -3.314 0.000) 3.314 3.231 ( 0.000 -2.454 0.000) 2.454 3.237 ( 0.000 2.116 0.000) 2.116 3.248 ( 0.000 2.625 0.000) 2.625 3.260 ( 0.000 -0.174 0.000) 0.174 3.288 ( 0.000 -1.741 0.000) 1.741 3.289 ( 0.000 1.154 0.000) 1.154 3.297 ( 0.000 1.309 0.000) 1.309 3.302 ( 0.000 -0.033 0.000) 0.033 3.323 ( 0.000 1.222 0.000) 1.222 3.335 ( 0.000 0.481 0.000) 0.481 3.353 ( 0.000 -1.751 0.000) 1.751 3.357 ( 0.000 0.054 0.000) 0.054 3.395 ( 0.000 -0.213 0.000) 0.213 3.396 ( 0.000 0.882 0.000) 0.882 3.415 ( 0.000 -1.895 0.000) 1.895 3.422 ( 0.000 0.729 0.000) 0.729 3.439 ( 0.000 -1.712 0.000) 1.712 3.444 ( 0.000 -1.988 0.000) 1.988 3.454 ( 0.000 1.706 0.000) 1.706 3.470 ( 0.000 -0.821 0.000) 0.821 3.472 ( 0.000 0.221 0.000) 0.221 3.495 ( 0.000 -1.280 0.000) 1.280 3.507 ( 0.000 -0.150 0.000) 0.150 3.532 ( 0.000 -1.467 0.000) 1.467 3.537 ( 0.000 1.268 0.000) 1.268 3.569 ( 0.000 -1.964 0.000) 1.964 3.573 ( 0.000 1.048 0.000) 1.048 3.577 ( 0.000 -3.065 0.000) 3.065 3.588 ( 0.000 -2.769 0.000) 2.769 3.631 ( 0.000 -1.190 0.000) 1.190 3.670 ( 0.000 -1.733 0.000) 1.733 3.670 ( 0.000 -1.960 0.000) 1.960 3.690 ( 0.000 2.773 0.000) 2.773 3.706 ( 0.000 2.525 0.000) 2.525 3.708 ( 0.000 1.937 0.000) 1.937 3.718 ( 0.000 0.377 0.000) 0.377 3.730 ( 0.000 -0.761 0.000) 0.761 3.736 ( 0.000 -0.174 0.000) 0.174 3.755 ( 0.000 1.281 0.000) 1.281 3.759 ( 0.000 0.267 0.000) 0.267 3.806 ( 0.000 5.013 0.000) 5.013 3.825 ( 0.000 3.210 0.000) 3.210 3.861 ( 0.000 1.612 0.000) 1.612 3.874 ( 0.000 2.769 0.000) 2.769 3.879 ( 0.000 1.117 0.000) 1.117 3.894 ( 0.000 -2.193 0.000) 2.193 3.915 ( 0.000 0.025 0.000) 0.025 3.923 ( 0.000 1.822 0.000) 1.822 3.932 ( 0.000 3.458 0.000) 3.458 3.947 ( 0.000 -1.033 0.000) 1.033 3.967 ( 0.000 2.026 0.000) 2.026 3.969 ( 0.000 -0.434 0.000) 0.434 3.972 ( 0.000 3.038 0.000) 3.038 3.992 ( 0.000 -0.885 0.000) 0.885 4.027 ( 0.000 4.135 0.000) 4.135 4.028 ( 0.000 -1.027 0.000) 1.027 4.030 ( 0.000 1.799 0.000) 1.799 4.034 ( 0.000 0.766 0.000) 0.766 4.110 ( 0.000 0.725 0.000) 0.725 4.121 ( 0.000 -0.781 0.000) 0.781 4.130 ( 0.000 0.556 0.000) 0.556 4.150 ( 0.000 -0.726 0.000) 0.726 4.154 ( 0.000 -1.952 0.000) 1.952 4.160 ( 0.000 -2.312 0.000) 2.312 4.192 ( 0.000 2.194 0.000) 2.194 4.229 ( 0.000 -0.332 0.000) 0.332 4.259 ( 0.000 0.628 0.000) 0.628 4.265 ( 0.000 -0.433 0.000) 0.433 4.279 ( 0.000 0.552 0.000) 0.552 4.329 ( 0.000 0.931 0.000) 0.931 4.342 ( 0.000 -1.969 0.000) 1.969 4.418 ( 0.000 -2.171 0.000) 2.171 4.443 ( 0.000 -1.277 0.000) 1.277 4.450 ( 0.000 -1.668 0.000) 1.668 4.452 ( 0.000 4.236 0.000) 4.236 4.517 ( 0.000 0.591 0.000) 0.591 4.522 ( 0.000 0.190 0.000) 0.190 4.534 ( 0.000 -0.675 0.000) 0.675 4.614 ( 0.000 0.261 0.000) 0.261 4.643 ( 0.000 -3.288 0.000) 3.288 4.711 ( 0.000 0.775 0.000) 0.775 4.721 ( 0.000 3.921 0.000) 3.921 4.793 ( 0.000 -1.498 0.000) 1.498 4.801 ( 0.000 1.862 0.000) 1.862 4.808 ( 0.000 3.302 0.000) 3.302 4.841 ( 0.000 -1.411 0.000) 1.411 4.875 ( 0.000 -1.710 0.000) 1.710 4.911 ( 0.000 -1.412 0.000) 1.412 5.059 ( 0.000 -0.115 0.000) 0.115 5.091 ( 0.000 -1.876 0.000) 1.876 5.097 ( 0.000 -0.727 0.000) 0.727 5.126 ( 0.000 -1.752 0.000) 1.752 5.181 ( 0.000 0.440 0.000) 0.440 5.237 ( 0.000 -1.719 0.000) 1.719 5.253 ( 0.000 2.459 0.000) 2.459 5.284 ( 0.000 -0.459 0.000) 0.459 5.360 ( 0.000 2.373 0.000) 2.373 5.474 ( 0.000 4.120 0.000) 4.120 5.566 ( 0.000 -3.518 0.000) 3.518 5.627 ( 0.000 -1.685 0.000) 1.685 5.720 ( 0.000 2.258 0.000) 2.258 5.773 ( 0.000 -0.153 0.000) 0.153 5.796 ( 0.000 -0.317 0.000) 0.317 5.822 ( 0.000 -1.613 0.000) 1.613 9.961 ( 0.000 1.720 0.000) 1.720 9.989 ( 0.000 1.202 0.000) 1.202 10.059 ( 0.000 -1.953 0.000) 1.953 10.081 ( 0.000 -2.124 0.000) 2.124 11.519 ( 0.000 2.873 0.000) 2.873 11.528 ( 0.000 6.459 0.000) 6.459 11.641 ( 0.000 -0.941 0.000) 0.941 11.930 ( 0.000 -8.415 0.000) 8.415 12.685 ( 0.000 3.833 0.000) 3.833 12.808 ( 0.000 8.232 0.000) 8.232 12.916 ( 0.000 -4.662 0.000) 4.662 13.070 ( 0.000 3.351 0.000) 3.351 13.245 ( 0.000 -0.712 0.000) 0.712 13.318 ( 0.000 -7.515 0.000) 7.515 13.327 ( 0.000 -0.382 0.000) 0.382 13.518 ( 0.000 -18.286 0.000) 18.286 14.002 ( 0.000 8.340 0.000) 8.340 14.058 ( 0.000 3.116 0.000) 3.116 14.445 ( 0.000 5.829 0.000) 5.829 14.466 ( 0.000 4.445 0.000) 4.445 14.516 ( 0.000 6.088 0.000) 6.088 14.643 ( 0.000 -1.790 0.000) 1.790 14.800 ( 0.000 1.759 0.000) 1.759 15.092 ( 0.000 -9.505 0.000) 9.505 ======================= Grid point 6 (5/18) ======================= q-point: ( 0.20 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 13.126 9.914 0.000) 16.449 0.547 ( 12.872 11.757 0.000) 17.434 0.732 ( 10.679 5.282 0.000) 11.913 0.770 ( 12.784 7.113 0.000) 14.630 0.790 ( 4.052 4.973 0.000) 6.414 0.888 ( 1.338 5.527 0.000) 5.687 0.935 ( 0.276 -5.094 0.000) 5.101 0.995 ( -1.227 -5.969 0.000) 6.094 1.000 ( -0.081 -4.826 0.000) 4.826 1.097 ( 5.930 -0.223 0.000) 5.934 1.111 ( 4.640 4.351 0.000) 6.361 1.166 ( -0.655 -0.016 0.000) 0.655 1.221 ( -4.792 -1.624 0.000) 5.059 1.277 ( -1.597 -3.574 0.000) 3.915 1.280 ( -4.012 -1.414 0.000) 4.254 1.288 ( -6.992 -0.478 0.000) 7.009 1.313 ( -1.517 -0.070 0.000) 1.519 1.337 ( -3.266 1.097 0.000) 3.446 1.353 ( -1.686 2.555 0.000) 3.061 1.354 ( -3.117 2.233 0.000) 3.835 1.365 ( -0.791 1.154 0.000) 1.399 1.407 ( 0.175 -1.456 0.000) 1.467 1.411 ( -0.255 2.804 0.000) 2.816 1.418 ( -1.832 -2.585 0.000) 3.168 1.447 ( -2.550 -1.298 0.000) 2.861 1.499 ( -2.727 3.287 0.000) 4.271 1.535 ( -2.461 1.982 0.000) 3.160 1.559 ( -3.439 -0.413 0.000) 3.464 1.586 ( -1.892 -2.539 0.000) 3.166 1.613 ( -2.034 3.204 0.000) 3.795 1.616 ( 1.047 2.011 0.000) 2.268 1.646 ( -2.704 2.746 0.000) 3.854 1.659 ( -3.397 2.835 0.000) 4.425 1.711 ( 2.039 -2.220 0.000) 3.014 1.740 ( 0.861 -3.996 0.000) 4.088 1.746 ( 1.586 -1.324 0.000) 2.066 1.751 ( -0.265 2.255 0.000) 2.271 1.761 ( 1.283 -1.884 0.000) 2.279 1.795 ( -0.986 1.825 0.000) 2.074 1.813 ( 2.003 -1.403 0.000) 2.445 1.816 ( -0.233 -2.351 0.000) 2.362 1.851 ( -2.913 0.228 0.000) 2.922 1.867 ( -0.920 1.537 0.000) 1.791 1.875 ( -0.739 -1.297 0.000) 1.493 1.909 ( 1.416 1.268 0.000) 1.900 1.933 ( 3.119 2.284 0.000) 3.866 1.937 ( -0.388 -0.217 0.000) 0.444 1.942 ( 1.623 0.360 0.000) 1.662 1.976 ( 1.872 0.060 0.000) 1.873 1.990 ( 1.152 -0.208 0.000) 1.171 1.996 ( 0.577 0.017 0.000) 0.577 2.030 ( -0.128 0.155 0.000) 0.201 2.059 ( -0.024 0.469 0.000) 0.470 2.068 ( 0.930 -1.147 0.000) 1.477 2.086 ( -0.379 0.527 0.000) 0.649 2.106 ( -4.009 1.724 0.000) 4.364 2.137 ( -0.524 1.238 0.000) 1.344 2.146 ( -2.304 -1.821 0.000) 2.937 2.174 ( 0.147 -1.421 0.000) 1.428 2.180 ( -3.027 0.220 0.000) 3.035 2.212 ( -2.237 1.006 0.000) 2.453 2.221 ( -1.261 0.020 0.000) 1.262 2.276 ( 0.501 -0.273 0.000) 0.571 2.295 ( 2.710 -2.140 0.000) 3.453 2.295 ( -2.691 2.150 0.000) 3.444 2.346 ( 0.306 0.790 0.000) 0.847 2.353 ( -0.896 -2.158 0.000) 2.337 2.378 ( -0.565 -0.392 0.000) 0.687 2.398 ( -1.387 -0.893 0.000) 1.650 2.404 ( 2.812 1.321 0.000) 3.107 2.452 ( 2.222 -1.245 0.000) 2.547 2.462 ( 1.377 -1.933 0.000) 2.373 2.466 ( 0.830 -2.391 0.000) 2.530 2.490 ( 1.921 4.385 0.000) 4.787 2.506 ( 3.849 -1.897 0.000) 4.291 2.518 ( 0.629 1.892 0.000) 1.994 2.546 ( 1.442 -0.054 0.000) 1.443 2.553 ( 0.628 0.960 0.000) 1.148 2.590 ( 3.233 0.337 0.000) 3.251 2.595 ( 1.414 0.063 0.000) 1.415 2.608 ( 3.511 -2.077 0.000) 4.079 2.627 ( -1.011 -1.492 0.000) 1.803 2.652 ( 1.517 -0.468 0.000) 1.588 2.658 ( 1.334 0.383 0.000) 1.388 2.665 ( -1.263 1.941 0.000) 2.316 2.674 ( 2.168 -3.661 0.000) 4.255 2.698 ( 1.616 -0.640 0.000) 1.738 2.703 ( -2.137 -0.735 0.000) 2.260 2.754 ( 1.595 -1.543 0.000) 2.219 2.790 ( -1.153 -1.507 0.000) 1.898 2.793 ( 1.437 -2.696 0.000) 3.055 2.830 ( 4.412 0.272 0.000) 4.421 2.836 ( 0.571 -1.206 0.000) 1.334 2.879 ( 0.939 0.075 0.000) 0.942 2.900 ( -3.190 -0.580 0.000) 3.242 2.901 ( 1.314 0.248 0.000) 1.337 2.926 ( -1.720 0.682 0.000) 1.851 2.940 ( -0.851 -0.210 0.000) 0.876 2.944 ( -1.580 -1.029 0.000) 1.885 2.954 ( 1.038 0.047 0.000) 1.039 2.990 ( 0.685 -2.311 0.000) 2.410 3.010 ( 0.291 1.397 0.000) 1.427 3.022 ( -3.652 -1.820 0.000) 4.080 3.046 ( -0.689 -1.907 0.000) 2.027 3.065 ( -1.728 -1.246 0.000) 2.130 3.069 ( -0.033 -2.084 0.000) 2.084 3.100 ( -2.078 -1.420 0.000) 2.517 3.102 ( -3.468 -0.072 0.000) 3.469 3.142 ( 0.594 0.298 0.000) 0.664 3.150 ( 0.131 -1.258 0.000) 1.264 3.186 ( -0.808 3.133 0.000) 3.236 3.202 ( -2.583 2.308 0.000) 3.464 3.208 ( -3.675 0.712 0.000) 3.743 3.208 ( -1.818 -0.052 0.000) 1.819 3.222 ( 0.129 -1.962 0.000) 1.967 3.252 ( 1.560 -0.077 0.000) 1.562 3.264 ( -3.050 -0.491 0.000) 3.089 3.279 ( -2.395 -2.009 0.000) 3.126 3.283 ( -1.034 -2.235 0.000) 2.463 3.311 ( -0.686 0.850 0.000) 1.092 3.328 ( 2.259 -0.663 0.000) 2.354 3.341 ( -5.145 -0.732 0.000) 5.197 3.343 ( 0.716 -0.995 0.000) 1.226 3.346 ( -0.813 1.800 0.000) 1.975 3.389 ( 2.436 -0.255 0.000) 2.450 3.405 ( 1.663 -1.923 0.000) 2.542 3.413 ( -2.201 1.749 0.000) 2.811 3.428 ( -1.889 -0.401 0.000) 1.931 3.448 ( 0.331 1.163 0.000) 1.209 3.450 ( 2.195 -1.301 0.000) 2.551 3.457 ( -1.010 0.384 0.000) 1.081 3.463 ( -0.332 -1.172 0.000) 1.218 3.480 ( 1.710 1.760 0.000) 2.454 3.496 ( 0.747 -0.058 0.000) 0.749 3.530 ( -1.128 -0.132 0.000) 1.135 3.544 ( -0.512 0.069 0.000) 0.516 3.547 ( 0.410 -1.000 0.000) 1.081 3.570 ( 1.148 -4.547 0.000) 4.690 3.576 ( 1.313 0.880 0.000) 1.580 3.587 ( 2.969 -1.880 0.000) 3.514 3.623 ( 0.891 -0.595 0.000) 1.071 3.625 ( -1.368 0.553 0.000) 1.476 3.645 ( -1.143 0.095 0.000) 1.147 3.659 ( -2.280 2.288 0.000) 3.230 3.662 ( -0.873 1.358 0.000) 1.614 3.700 ( 0.810 0.160 0.000) 0.825 3.701 ( -0.519 0.172 0.000) 0.547 3.729 ( 0.002 1.611 0.000) 1.611 3.730 ( 1.779 -0.971 0.000) 2.027 3.755 ( 0.516 0.817 0.000) 0.966 3.766 ( 2.276 0.155 0.000) 2.281 3.800 ( 1.100 -0.645 0.000) 1.275 3.805 ( -1.113 1.955 0.000) 2.249 3.823 ( 1.621 1.753 0.000) 2.388 3.854 ( 1.287 0.190 0.000) 1.301 3.876 ( -1.816 -0.303 0.000) 1.841 3.890 ( 0.880 2.562 0.000) 2.709 3.901 ( -0.361 0.200 0.000) 0.413 3.913 ( 1.161 0.479 0.000) 1.256 3.916 ( -1.981 -0.404 0.000) 2.022 3.933 ( -0.295 2.139 0.000) 2.160 3.940 ( 2.152 0.298 0.000) 2.173 3.968 ( -1.044 0.039 0.000) 1.045 3.969 ( 0.117 0.978 0.000) 0.985 3.985 ( -1.491 1.090 0.000) 1.847 3.995 ( 1.202 0.681 0.000) 1.381 4.016 ( -0.596 0.370 0.000) 0.701 4.016 ( 1.762 2.420 0.000) 2.993 4.040 ( -1.133 -1.725 0.000) 2.064 4.042 ( 0.270 1.104 0.000) 1.136 4.085 ( -3.188 1.616 0.000) 3.574 4.105 ( -0.570 -0.744 0.000) 0.937 4.142 ( -1.754 0.426 0.000) 1.805 4.148 ( 1.470 -1.820 0.000) 2.339 4.166 ( 0.016 -2.195 0.000) 2.196 4.194 ( 3.700 0.081 0.000) 3.701 4.233 ( 1.061 -1.276 0.000) 1.659 4.240 ( 2.616 0.083 0.000) 2.617 4.242 ( 0.365 -0.824 0.000) 0.901 4.267 ( -0.180 0.824 0.000) 0.844 4.299 ( 2.306 0.409 0.000) 2.342 4.326 ( -0.565 -1.071 0.000) 1.211 4.345 ( 0.351 0.260 0.000) 0.437 4.391 ( -1.622 0.165 0.000) 1.630 4.445 ( 1.904 0.273 0.000) 1.923 4.489 ( 2.563 1.026 0.000) 2.761 4.499 ( 3.191 -2.110 0.000) 3.826 4.530 ( 0.431 -0.636 0.000) 0.768 4.531 ( 0.093 -0.998 0.000) 1.002 4.540 ( 2.199 0.051 0.000) 2.200 4.582 ( -1.376 0.637 0.000) 1.516 4.645 ( -2.078 -1.306 0.000) 2.454 4.712 ( -0.075 1.444 0.000) 1.446 4.721 ( -0.895 3.526 0.000) 3.638 4.761 ( 0.111 0.193 0.000) 0.223 4.798 ( -0.313 1.389 0.000) 1.424 4.815 ( -0.135 1.848 0.000) 1.853 4.829 ( 0.813 0.925 0.000) 1.232 4.923 ( 3.438 -2.891 0.000) 4.492 4.933 ( 1.065 -0.397 0.000) 1.137 5.060 ( -2.704 -0.610 0.000) 2.772 5.091 ( -0.019 -1.957 0.000) 1.957 5.122 ( 2.641 -5.402 0.000) 6.013 5.133 ( 0.764 -0.251 0.000) 0.804 5.182 ( 0.090 -1.240 0.000) 1.243 5.209 ( -2.679 -1.295 0.000) 2.975 5.231 ( -2.315 2.050 0.000) 3.092 5.261 ( -2.294 -0.233 0.000) 2.306 5.390 ( 3.333 2.728 0.000) 4.307 5.481 ( 0.754 4.029 0.000) 4.099 5.557 ( -1.110 -1.842 0.000) 2.150 5.612 ( -1.885 -0.727 0.000) 2.020 5.742 ( 2.051 0.254 0.000) 2.067 5.780 ( 0.646 -0.569 0.000) 0.860 5.791 ( -0.320 -0.927 0.000) 0.981 5.822 ( -0.178 -1.624 0.000) 1.633 9.981 ( 2.101 1.580 0.000) 2.629 10.000 ( 1.177 1.237 0.000) 1.708 10.066 ( 0.168 -1.315 0.000) 1.326 10.079 ( -0.320 -1.587 0.000) 1.619 11.558 ( 4.123 1.511 0.000) 4.391 11.644 ( 7.600 -2.765 0.000) 8.088 11.663 ( 2.317 -1.463 0.000) 2.740 11.896 ( -3.827 -7.430 0.000) 8.358 12.728 ( 4.399 3.214 0.000) 5.448 12.839 ( 2.787 3.473 0.000) 4.453 12.933 ( 1.759 -4.485 0.000) 4.817 13.087 ( 1.883 3.058 0.000) 3.591 13.201 ( -5.911 -4.256 0.000) 7.284 13.262 ( -4.786 1.649 0.000) 5.062 13.345 ( 2.881 -7.771 0.000) 8.288 13.494 ( -1.705 -9.641 0.000) 9.791 14.035 ( 3.420 7.325 0.000) 8.084 14.057 ( 0.500 5.643 0.000) 5.666 14.375 ( -7.238 6.915 0.000) 10.010 14.485 ( 2.157 2.951 0.000) 3.655 14.510 ( -0.435 6.168 0.000) 6.183 14.623 ( -2.123 -1.455 0.000) 2.573 14.715 ( -26.259 9.148 0.000) 27.807 14.753 ( -5.236 0.077 0.000) 5.237 ======================= Grid point 7 (6/18) ======================= q-point: ( 0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 13.703 4.422 0.000) 14.398 0.730 ( 9.032 12.448 0.000) 15.380 0.823 ( 3.771 1.833 0.000) 4.193 0.840 ( -0.595 8.633 0.000) 8.654 0.915 ( 1.087 2.416 0.000) 2.650 0.934 ( 1.478 -5.734 0.000) 5.921 0.981 ( -2.232 -4.512 0.000) 5.034 0.983 ( -0.118 -3.928 0.000) 3.930 1.066 ( -6.537 1.935 0.000) 6.817 1.097 ( -5.347 1.291 0.000) 5.501 1.145 ( 6.554 -0.683 0.000) 6.590 1.154 ( -2.007 -1.365 0.000) 2.427 1.187 ( 1.613 1.937 0.000) 2.521 1.223 ( 1.415 -1.496 0.000) 2.059 1.248 ( 0.226 0.376 0.000) 0.439 1.285 ( 2.366 -0.926 0.000) 2.541 1.295 ( 0.550 3.229 0.000) 3.275 1.297 ( -2.042 1.157 0.000) 2.347 1.305 ( -2.956 -0.015 0.000) 2.956 1.310 ( 6.705 3.958 0.000) 7.786 1.329 ( -2.553 3.104 0.000) 4.019 1.339 ( -0.398 0.438 0.000) 0.592 1.414 ( -1.795 -1.017 0.000) 2.063 1.415 ( 0.866 0.151 0.000) 0.879 1.421 ( -3.453 -0.812 0.000) 3.547 1.453 ( 2.588 -1.092 0.000) 2.809 1.513 ( -2.823 2.564 0.000) 3.814 1.528 ( -5.547 -0.184 0.000) 5.550 1.544 ( 0.123 2.552 0.000) 2.555 1.582 ( -2.460 2.971 0.000) 3.857 1.591 ( 2.606 3.198 0.000) 4.125 1.642 ( 0.291 1.665 0.000) 1.690 1.649 ( 1.899 0.265 0.000) 1.917 1.692 ( -3.814 -0.155 0.000) 3.818 1.733 ( -1.007 -3.865 0.000) 3.994 1.746 ( -3.618 -1.954 0.000) 4.112 1.759 ( 0.674 -1.623 0.000) 1.758 1.777 ( 0.405 -1.965 0.000) 2.006 1.808 ( -0.321 0.261 0.000) 0.414 1.813 ( -0.641 -0.191 0.000) 0.669 1.822 ( 2.054 1.390 0.000) 2.480 1.843 ( 0.221 -1.232 0.000) 1.251 1.872 ( 0.649 0.703 0.000) 0.957 1.894 ( -0.891 0.597 0.000) 1.073 1.900 ( -0.123 -0.743 0.000) 0.753 1.913 ( -1.311 1.750 0.000) 2.187 1.934 ( 2.030 0.463 0.000) 2.083 1.964 ( 0.707 -1.773 0.000) 1.909 1.994 ( -1.303 -0.335 0.000) 1.345 1.999 ( -1.650 0.980 0.000) 1.919 2.015 ( -2.305 -1.917 0.000) 2.998 2.020 ( -1.639 2.631 0.000) 3.099 2.021 ( 1.757 0.866 0.000) 1.959 2.037 ( 2.188 -0.911 0.000) 2.370 2.094 ( 0.559 0.066 0.000) 0.563 2.110 ( -0.372 -0.318 0.000) 0.489 2.123 ( -2.815 1.088 0.000) 3.018 2.125 ( 1.533 -2.046 0.000) 2.557 2.138 ( 0.330 -1.019 0.000) 1.071 2.140 ( -3.256 1.857 0.000) 3.748 2.185 ( -1.931 0.260 0.000) 1.949 2.192 ( -2.512 -1.371 0.000) 2.862 2.244 ( 1.234 -3.219 0.000) 3.448 2.283 ( -2.674 -4.134 0.000) 4.923 2.311 ( 1.734 -0.215 0.000) 1.748 2.335 ( -0.944 -1.306 0.000) 1.612 2.353 ( 0.783 -1.753 0.000) 1.920 2.369 ( -0.328 -0.762 0.000) 0.829 2.421 ( 2.256 0.399 0.000) 2.291 2.440 ( 0.632 0.394 0.000) 0.745 2.468 ( 0.495 -0.495 0.000) 0.700 2.475 ( 0.040 -0.943 0.000) 0.944 2.504 ( 2.848 0.408 0.000) 2.877 2.528 ( 0.515 1.810 0.000) 1.882 2.540 ( 1.538 1.460 0.000) 2.121 2.546 ( 2.268 0.352 0.000) 2.295 2.565 ( -0.714 2.762 0.000) 2.853 2.584 ( 1.068 4.724 0.000) 4.844 2.597 ( -0.592 0.942 0.000) 1.113 2.597 ( -0.630 0.989 0.000) 1.173 2.615 ( -1.758 -0.982 0.000) 2.013 2.627 ( -0.361 -0.409 0.000) 0.545 2.685 ( 1.646 -0.272 0.000) 1.669 2.689 ( 1.346 -0.149 0.000) 1.355 2.692 ( 1.514 0.372 0.000) 1.559 2.706 ( 0.217 -1.487 0.000) 1.502 2.739 ( 7.765 -0.675 0.000) 7.794 2.765 ( -0.132 -2.280 0.000) 2.284 2.778 ( -1.166 -4.303 0.000) 4.458 2.818 ( 8.041 1.018 0.000) 8.105 2.837 ( 0.221 -0.850 0.000) 0.879 2.837 ( 1.538 -0.479 0.000) 1.610 2.864 ( -0.585 0.483 0.000) 0.758 2.890 ( 1.200 1.149 0.000) 1.662 2.897 ( 0.868 0.214 0.000) 0.894 2.911 ( 1.354 -0.429 0.000) 1.420 2.921 ( -1.447 -0.019 0.000) 1.447 2.931 ( 1.509 -0.620 0.000) 1.631 2.939 ( 1.371 0.941 0.000) 1.662 2.975 ( 0.300 -0.302 0.000) 0.426 2.985 ( -0.385 -1.961 0.000) 1.999 2.990 ( 0.175 -2.874 0.000) 2.879 3.013 ( -3.902 0.683 0.000) 3.961 3.025 ( 1.768 -1.309 0.000) 2.199 3.027 ( -2.230 -2.834 0.000) 3.606 3.039 ( 0.112 -0.929 0.000) 0.936 3.041 ( -2.418 -2.720 0.000) 3.639 3.069 ( -3.019 0.232 0.000) 3.028 3.120 ( 1.190 0.982 0.000) 1.543 3.120 ( -5.782 -0.208 0.000) 5.785 3.136 ( -5.761 -1.296 0.000) 5.905 3.150 ( -1.286 -0.144 0.000) 1.294 3.178 ( 0.342 1.852 0.000) 1.883 3.197 ( -0.876 -0.331 0.000) 0.936 3.222 ( -0.648 -4.947 0.000) 4.989 3.222 ( -2.052 -3.761 0.000) 4.285 3.247 ( -0.095 1.303 0.000) 1.306 3.259 ( 0.233 1.308 0.000) 1.329 3.275 ( -0.003 -1.590 0.000) 1.590 3.296 ( -0.484 0.420 0.000) 0.641 3.300 ( -1.904 -0.007 0.000) 1.904 3.312 ( -2.184 0.003 0.000) 2.184 3.327 ( 0.986 0.225 0.000) 1.011 3.340 ( -0.848 1.797 0.000) 1.987 3.379 ( -1.299 -0.378 0.000) 1.353 3.381 ( -0.228 -1.378 0.000) 1.397 3.420 ( 1.655 -0.697 0.000) 1.796 3.436 ( -0.687 0.397 0.000) 0.794 3.448 ( 1.576 1.000 0.000) 1.866 3.461 ( 0.558 -2.602 0.000) 2.661 3.464 ( 0.623 -1.559 0.000) 1.679 3.482 ( -1.735 1.387 0.000) 2.221 3.485 ( 0.545 -1.042 0.000) 1.176 3.504 ( -0.099 1.072 0.000) 1.077 3.512 ( -0.155 0.713 0.000) 0.730 3.518 ( -2.329 0.893 0.000) 2.494 3.562 ( 1.243 1.875 0.000) 2.249 3.581 ( -0.675 -1.781 0.000) 1.904 3.596 ( 0.242 -1.751 0.000) 1.767 3.597 ( 0.878 0.984 0.000) 1.318 3.614 ( 2.146 0.928 0.000) 2.338 3.633 ( 0.638 1.633 0.000) 1.753 3.640 ( -0.206 2.025 0.000) 2.035 3.660 ( -0.386 0.903 0.000) 0.982 3.669 ( 1.094 0.010 0.000) 1.094 3.691 ( -1.804 0.255 0.000) 1.822 3.706 ( -0.571 1.742 0.000) 1.833 3.717 ( 0.009 -0.661 0.000) 0.661 3.749 ( 1.161 -2.037 0.000) 2.345 3.765 ( 0.499 -0.884 0.000) 1.016 3.791 ( 0.664 -0.469 0.000) 0.813 3.797 ( -0.338 -2.066 0.000) 2.094 3.825 ( 1.074 1.131 0.000) 1.559 3.854 ( -0.909 2.581 0.000) 2.737 3.859 ( 0.245 -0.586 0.000) 0.635 3.875 ( 1.337 1.060 0.000) 1.706 3.882 ( -1.771 0.152 0.000) 1.777 3.882 ( -0.028 1.743 0.000) 1.743 3.911 ( 1.138 -0.434 0.000) 1.218 3.922 ( -0.289 0.193 0.000) 0.348 3.934 ( 0.347 0.892 0.000) 0.958 3.949 ( 0.148 -0.961 0.000) 0.972 3.962 ( -0.187 0.104 0.000) 0.214 3.969 ( -0.124 0.081 0.000) 0.148 3.979 ( 1.163 0.088 0.000) 1.166 4.006 ( -0.111 0.530 0.000) 0.541 4.019 ( -0.347 -0.438 0.000) 0.559 4.033 ( -1.146 0.780 0.000) 1.386 4.035 ( 1.337 1.155 0.000) 1.767 4.047 ( 0.514 1.461 0.000) 1.548 4.052 ( 0.226 3.186 0.000) 3.194 4.085 ( -2.097 1.059 0.000) 2.349 4.125 ( 0.836 -0.960 0.000) 1.272 4.156 ( -1.630 -2.756 0.000) 3.201 4.168 ( 1.640 -2.472 0.000) 2.967 4.202 ( -1.777 -1.502 0.000) 2.327 4.250 ( 2.431 -1.009 0.000) 2.632 4.257 ( 0.839 -1.269 0.000) 1.521 4.274 ( -0.179 -0.140 0.000) 0.227 4.284 ( 1.155 -0.531 0.000) 1.272 4.319 ( -1.869 0.735 0.000) 2.008 4.322 ( -0.267 1.394 0.000) 1.420 4.355 ( 2.321 0.355 0.000) 2.348 4.374 ( -0.498 -0.066 0.000) 0.502 4.489 ( 2.152 0.564 0.000) 2.224 4.514 ( -0.219 0.024 0.000) 0.220 4.538 ( 0.637 -0.245 0.000) 0.682 4.546 ( 0.338 -0.349 0.000) 0.486 4.551 ( 2.776 -0.245 0.000) 2.787 4.579 ( 1.344 1.190 0.000) 1.795 4.584 ( 1.832 -0.629 0.000) 1.936 4.597 ( -2.495 1.009 0.000) 2.692 4.693 ( -1.424 2.972 0.000) 3.296 4.698 ( -1.352 2.440 0.000) 2.790 4.774 ( 0.798 -0.439 0.000) 0.911 4.793 ( -0.998 -0.245 0.000) 1.027 4.835 ( 2.930 1.157 0.000) 3.150 4.873 ( 3.743 -1.174 0.000) 3.922 4.913 ( -4.043 -2.544 0.000) 4.777 4.938 ( -1.514 -1.089 0.000) 1.865 5.071 ( 3.926 1.085 0.000) 4.073 5.094 ( 0.977 -1.676 0.000) 1.940 5.127 ( -1.239 -2.930 0.000) 3.181 5.140 ( -3.109 -0.904 0.000) 3.237 5.146 ( 0.098 -0.489 0.000) 0.498 5.178 ( -3.332 1.246 0.000) 3.558 5.199 ( 0.964 -1.457 0.000) 1.747 5.222 ( -1.621 -0.472 0.000) 1.688 5.469 ( 4.937 2.545 0.000) 5.555 5.501 ( 1.400 3.366 0.000) 3.646 5.531 ( -1.619 1.383 0.000) 2.129 5.556 ( -4.167 1.261 0.000) 4.353 5.777 ( 1.491 -1.460 0.000) 2.086 5.788 ( -0.108 -1.578 0.000) 1.581 5.793 ( 0.821 -1.610 0.000) 1.807 5.812 ( -0.973 -1.955 0.000) 2.183 10.025 ( 2.473 0.866 0.000) 2.620 10.028 ( 1.708 0.944 0.000) 1.951 10.057 ( -1.031 0.070 0.000) 1.034 10.065 ( -1.410 -0.334 0.000) 1.449 11.651 ( 5.494 -0.829 0.000) 5.556 11.711 ( -0.137 -3.290 0.000) 3.292 11.717 ( 3.535 -3.215 0.000) 4.778 11.802 ( -5.893 -5.358 0.000) 7.965 12.820 ( 4.978 1.763 0.000) 5.281 12.872 ( -0.125 0.007 0.000) 0.125 12.977 ( 3.171 -4.490 0.000) 5.496 13.065 ( -7.003 -4.486 0.000) 8.317 13.133 ( 3.076 2.641 0.000) 4.054 13.193 ( -3.477 2.807 0.000) 4.468 13.409 ( 3.722 -7.927 0.000) 8.758 13.463 ( -2.090 -6.891 0.000) 7.201 14.081 ( 3.820 9.433 0.000) 10.177 14.145 ( 8.043 7.281 0.000) 10.849 14.209 ( -9.818 10.644 0.000) 14.481 14.339 ( -14.227 9.608 0.000) 17.168 14.530 ( 1.563 1.555 0.000) 2.205 14.545 ( 4.084 0.043 0.000) 4.084 14.577 ( -2.267 -0.272 0.000) 2.284 14.649 ( -6.121 -1.311 0.000) 6.260 ======================= Grid point 10 (7/18) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 0.000 -12.376 0.000) 12.376 0.581 ( 0.000 12.376 0.000) 12.376 0.641 ( 0.000 -12.835 0.000) 12.835 0.641 ( 0.000 12.835 0.000) 12.835 0.829 ( 0.000 -6.222 0.000) 6.222 0.829 ( 0.000 6.222 0.000) 6.222 0.939 ( 0.000 -0.081 0.000) 0.081 0.939 ( 0.000 0.081 0.000) 0.081 1.049 ( 0.000 -0.366 0.000) 0.366 1.049 ( 0.000 0.366 0.000) 0.366 1.189 ( 0.000 -3.753 0.000) 3.753 1.189 ( 0.000 3.753 0.000) 3.753 1.230 ( 0.000 -3.498 0.000) 3.498 1.230 ( 0.000 3.498 0.000) 3.498 1.286 ( 0.000 -1.666 0.000) 1.666 1.286 ( 0.000 1.666 0.000) 1.666 1.329 ( 0.000 -0.338 0.000) 0.338 1.329 ( 0.000 0.338 0.000) 0.338 1.367 ( 0.000 -0.306 0.000) 0.306 1.367 ( 0.000 0.306 0.000) 0.306 1.410 ( 0.000 -3.044 0.000) 3.044 1.410 ( 0.000 3.044 0.000) 3.044 1.458 ( 0.000 -0.168 0.000) 0.168 1.458 ( 0.000 0.168 0.000) 0.168 1.518 ( 0.000 -1.375 0.000) 1.375 1.518 ( 0.000 1.375 0.000) 1.375 1.592 ( 0.000 -0.116 0.000) 0.116 1.592 ( 0.000 0.116 0.000) 0.116 1.636 ( 0.000 -2.789 0.000) 2.789 1.636 ( 0.000 2.789 0.000) 2.789 1.646 ( 0.000 -1.300 0.000) 1.300 1.646 ( 0.000 1.300 0.000) 1.300 1.675 ( 0.000 -4.319 0.000) 4.319 1.675 ( 0.000 4.319 0.000) 4.319 1.727 ( 0.000 -0.520 0.000) 0.520 1.727 ( 0.000 0.520 0.000) 0.520 1.772 ( 0.000 -1.326 0.000) 1.326 1.772 ( 0.000 1.326 0.000) 1.326 1.801 ( 0.000 -4.361 0.000) 4.361 1.801 ( 0.000 4.361 0.000) 4.361 1.865 ( 0.000 -0.576 0.000) 0.576 1.865 ( 0.000 0.576 0.000) 0.576 1.888 ( 0.000 -2.763 0.000) 2.763 1.888 ( 0.000 2.763 0.000) 2.763 1.906 ( 0.000 -0.062 0.000) 0.062 1.906 ( 0.000 0.062 0.000) 0.062 1.912 ( 0.000 -1.252 0.000) 1.252 1.912 ( 0.000 1.252 0.000) 1.252 1.960 ( 0.000 -0.997 0.000) 0.997 1.960 ( 0.000 0.997 0.000) 0.997 1.967 ( 0.000 -1.612 0.000) 1.612 1.967 ( 0.000 1.612 0.000) 1.612 2.066 ( 0.000 -1.522 0.000) 1.522 2.066 ( 0.000 1.522 0.000) 1.522 2.126 ( 0.000 -1.782 0.000) 1.782 2.126 ( 0.000 1.782 0.000) 1.782 2.166 ( 0.000 -1.134 0.000) 1.134 2.166 ( 0.000 1.134 0.000) 1.134 2.213 ( 0.000 -0.109 0.000) 0.109 2.213 ( 0.000 0.109 0.000) 0.109 2.230 ( 0.000 -2.943 0.000) 2.943 2.230 ( 0.000 2.943 0.000) 2.943 2.285 ( 0.000 -1.974 0.000) 1.974 2.285 ( 0.000 1.974 0.000) 1.974 2.337 ( 0.000 -2.306 0.000) 2.306 2.337 ( 0.000 2.306 0.000) 2.306 2.348 ( 0.000 -0.550 0.000) 0.550 2.348 ( 0.000 0.550 0.000) 0.550 2.412 ( 0.000 -3.052 0.000) 3.052 2.412 ( 0.000 3.052 0.000) 3.052 2.419 ( 0.000 -0.025 0.000) 0.025 2.419 ( 0.000 0.025 0.000) 0.025 2.457 ( 0.000 -0.023 0.000) 0.023 2.457 ( 0.000 0.023 0.000) 0.023 2.463 ( 0.000 -0.165 0.000) 0.165 2.463 ( 0.000 0.165 0.000) 0.165 2.546 ( 0.000 -2.263 0.000) 2.263 2.546 ( 0.000 2.263 0.000) 2.263 2.547 ( 0.000 -3.294 0.000) 3.294 2.547 ( 0.000 3.294 0.000) 3.294 2.591 ( 0.000 -0.651 0.000) 0.651 2.591 ( 0.000 0.651 0.000) 0.651 2.629 ( 0.000 -0.451 0.000) 0.451 2.629 ( 0.000 0.451 0.000) 0.451 2.649 ( 0.000 -5.407 0.000) 5.407 2.649 ( 0.000 5.407 0.000) 5.407 2.718 ( 0.000 -0.226 0.000) 0.226 2.718 ( 0.000 0.226 0.000) 0.226 2.724 ( 0.000 -1.672 0.000) 1.672 2.724 ( 0.000 1.672 0.000) 1.672 2.806 ( 0.000 -4.744 0.000) 4.744 2.806 ( 0.000 4.744 0.000) 4.744 2.861 ( 0.000 -2.273 0.000) 2.273 2.861 ( 0.000 2.273 0.000) 2.273 2.899 ( 0.000 -1.909 0.000) 1.909 2.899 ( 0.000 1.909 0.000) 1.909 2.936 ( 0.000 -2.914 0.000) 2.914 2.936 ( 0.000 2.914 0.000) 2.914 2.943 ( 0.000 -0.340 0.000) 0.340 2.943 ( 0.000 0.340 0.000) 0.340 2.962 ( 0.000 -1.815 0.000) 1.815 2.962 ( 0.000 1.815 0.000) 1.815 3.055 ( 0.000 -1.896 0.000) 1.896 3.055 ( 0.000 1.896 0.000) 1.896 3.075 ( 0.000 -0.659 0.000) 0.659 3.075 ( 0.000 0.659 0.000) 0.659 3.084 ( 0.000 -1.707 0.000) 1.707 3.084 ( 0.000 1.707 0.000) 1.707 3.154 ( 0.000 -1.473 0.000) 1.473 3.154 ( 0.000 1.473 0.000) 1.473 3.169 ( 0.000 -0.012 0.000) 0.012 3.169 ( 0.000 0.012 0.000) 0.012 3.220 ( 0.000 -2.601 0.000) 2.601 3.220 ( 0.000 2.601 0.000) 2.601 3.290 ( 0.000 -2.330 0.000) 2.330 3.290 ( 0.000 2.330 0.000) 2.330 3.292 ( 0.000 -1.128 0.000) 1.128 3.292 ( 0.000 1.128 0.000) 1.128 3.315 ( 0.000 -1.442 0.000) 1.442 3.315 ( 0.000 1.442 0.000) 1.442 3.341 ( 0.000 -2.017 0.000) 2.017 3.341 ( 0.000 2.017 0.000) 2.017 3.349 ( 0.000 -2.525 0.000) 2.525 3.349 ( 0.000 2.525 0.000) 2.525 3.375 ( 0.000 -2.021 0.000) 2.021 3.375 ( 0.000 2.021 0.000) 2.021 3.417 ( 0.000 -0.273 0.000) 0.273 3.417 ( 0.000 0.273 0.000) 0.273 3.422 ( 0.000 -1.163 0.000) 1.163 3.422 ( 0.000 1.163 0.000) 1.163 3.464 ( 0.000 -0.556 0.000) 0.556 3.464 ( 0.000 0.556 0.000) 0.556 3.500 ( 0.000 -0.674 0.000) 0.674 3.500 ( 0.000 0.674 0.000) 0.674 3.507 ( 0.000 -2.293 0.000) 2.293 3.507 ( 0.000 2.293 0.000) 2.293 3.527 ( 0.000 -0.485 0.000) 0.485 3.527 ( 0.000 0.485 0.000) 0.485 3.554 ( 0.000 -0.515 0.000) 0.515 3.554 ( 0.000 0.515 0.000) 0.515 3.609 ( 0.000 -2.916 0.000) 2.916 3.609 ( 0.000 2.916 0.000) 2.916 3.636 ( 0.000 -1.103 0.000) 1.103 3.636 ( 0.000 1.103 0.000) 1.103 3.720 ( 0.000 -0.693 0.000) 0.693 3.720 ( 0.000 0.693 0.000) 0.693 3.725 ( 0.000 -0.123 0.000) 0.123 3.725 ( 0.000 0.123 0.000) 0.123 3.753 ( 0.000 -1.649 0.000) 1.649 3.753 ( 0.000 1.649 0.000) 1.649 3.763 ( 0.000 -1.174 0.000) 1.174 3.763 ( 0.000 1.174 0.000) 1.174 3.871 ( 0.000 -0.004 0.000) 0.004 3.871 ( 0.000 0.004 0.000) 0.004 3.876 ( 0.000 -0.543 0.000) 0.543 3.876 ( 0.000 0.543 0.000) 0.543 3.911 ( 0.000 -2.082 0.000) 2.082 3.911 ( 0.000 2.082 0.000) 2.082 3.918 ( 0.000 -1.701 0.000) 1.701 3.918 ( 0.000 1.701 0.000) 1.701 3.951 ( 0.000 -3.327 0.000) 3.327 3.951 ( 0.000 3.327 0.000) 3.327 3.988 ( 0.000 -0.482 0.000) 0.482 3.988 ( 0.000 0.482 0.000) 0.482 3.997 ( 0.000 -2.061 0.000) 2.061 3.997 ( 0.000 2.061 0.000) 2.061 4.032 ( 0.000 -2.029 0.000) 2.029 4.032 ( 0.000 2.029 0.000) 2.029 4.073 ( 0.000 -3.050 0.000) 3.050 4.073 ( 0.000 3.050 0.000) 3.050 4.092 ( 0.000 -1.579 0.000) 1.579 4.092 ( 0.000 1.579 0.000) 1.579 4.132 ( 0.000 -0.049 0.000) 0.049 4.132 ( 0.000 0.049 0.000) 0.049 4.136 ( 0.000 -0.092 0.000) 0.092 4.136 ( 0.000 0.092 0.000) 0.092 4.239 ( 0.000 -1.531 0.000) 1.531 4.239 ( 0.000 1.531 0.000) 1.531 4.253 ( 0.000 -2.740 0.000) 2.740 4.253 ( 0.000 2.740 0.000) 2.740 4.295 ( 0.000 -2.294 0.000) 2.294 4.295 ( 0.000 2.294 0.000) 2.294 4.370 ( 0.000 -2.305 0.000) 2.305 4.370 ( 0.000 2.305 0.000) 2.305 4.429 ( 0.000 -0.219 0.000) 0.219 4.429 ( 0.000 0.219 0.000) 0.219 4.513 ( 0.000 -1.438 0.000) 1.438 4.513 ( 0.000 1.438 0.000) 1.438 4.524 ( 0.000 -0.045 0.000) 0.045 4.524 ( 0.000 0.045 0.000) 0.045 4.612 ( 0.000 -0.146 0.000) 0.146 4.612 ( 0.000 0.146 0.000) 0.146 4.745 ( 0.000 -2.404 0.000) 2.404 4.745 ( 0.000 2.404 0.000) 2.404 4.796 ( 0.000 -2.816 0.000) 2.816 4.796 ( 0.000 2.816 0.000) 2.816 4.854 ( 0.000 -0.805 0.000) 0.805 4.854 ( 0.000 0.805 0.000) 0.805 4.857 ( 0.000 -3.102 0.000) 3.102 4.857 ( 0.000 3.102 0.000) 3.102 5.075 ( 0.000 -1.256 0.000) 1.256 5.075 ( 0.000 1.256 0.000) 1.256 5.080 ( 0.000 -1.595 0.000) 1.595 5.080 ( 0.000 1.595 0.000) 1.595 5.204 ( 0.000 -1.313 0.000) 1.313 5.204 ( 0.000 1.313 0.000) 1.313 5.276 ( 0.000 -0.304 0.000) 0.304 5.276 ( 0.000 0.304 0.000) 0.304 5.460 ( 0.000 -5.850 0.000) 5.850 5.460 ( 0.000 5.850 0.000) 5.850 5.564 ( 0.000 -3.947 0.000) 3.947 5.564 ( 0.000 3.947 0.000) 3.947 5.761 ( 0.000 -1.238 0.000) 1.238 5.761 ( 0.000 1.238 0.000) 1.238 5.798 ( 0.000 -0.575 0.000) 0.575 5.798 ( 0.000 0.575 0.000) 0.575 10.008 ( 0.000 -2.552 0.000) 2.552 10.008 ( 0.000 2.552 0.000) 2.552 10.029 ( 0.000 -2.417 0.000) 2.417 10.029 ( 0.000 2.417 0.000) 2.417 11.591 ( 0.000 -3.404 0.000) 3.404 11.591 ( 0.000 3.404 0.000) 3.404 11.715 ( 0.000 -10.464 0.000) 10.464 11.715 ( 0.000 10.464 0.000) 10.464 12.795 ( 0.000 -6.041 0.000) 6.041 12.795 ( 0.000 6.041 0.000) 6.041 13.061 ( 0.000 -14.778 0.000) 14.778 13.061 ( 0.000 14.778 0.000) 14.778 13.171 ( 0.000 -5.980 0.000) 5.980 13.171 ( 0.000 5.980 0.000) 5.980 13.320 ( 0.000 -0.464 0.000) 0.464 13.320 ( 0.000 0.464 0.000) 0.464 14.099 ( 0.000 -0.500 0.000) 0.500 14.099 ( 0.000 0.500 0.000) 0.500 14.560 ( 0.000 -2.650 0.000) 2.650 14.560 ( 0.000 2.650 0.000) 2.650 14.575 ( 0.000 -4.691 0.000) 4.691 14.575 ( 0.000 4.691 0.000) 4.691 14.887 ( 0.000 -7.458 0.000) 7.458 14.887 ( 0.000 7.458 0.000) 7.458 ======================= Grid point 12 (8/18) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 6.764 -10.769 0.000) 12.717 0.707 ( 6.764 10.769 0.000) 12.717 0.720 ( 11.938 -6.341 0.000) 13.517 0.720 ( 11.938 6.341 0.000) 13.517 0.828 ( 0.160 -4.605 0.000) 4.607 0.828 ( 0.160 4.605 0.000) 4.607 0.945 ( 0.648 -1.058 0.000) 1.241 0.945 ( 0.648 1.058 0.000) 1.241 1.079 ( 4.284 -6.397 0.000) 7.699 1.079 ( 4.284 6.397 0.000) 7.699 1.208 ( -3.028 -1.871 0.000) 3.559 1.208 ( -3.028 1.871 0.000) 3.559 1.211 ( 0.826 -3.412 0.000) 3.511 1.211 ( 0.826 3.412 0.000) 3.511 1.264 ( -1.840 -3.330 0.000) 3.805 1.264 ( -1.840 3.330 0.000) 3.805 1.329 ( -0.988 -1.317 0.000) 1.647 1.329 ( -0.988 1.317 0.000) 1.647 1.350 ( -1.432 -2.942 0.000) 3.272 1.350 ( -1.432 2.942 0.000) 3.272 1.399 ( -0.425 -1.183 0.000) 1.257 1.399 ( -0.425 1.183 0.000) 1.257 1.450 ( -1.377 -0.676 0.000) 1.534 1.450 ( -1.377 0.676 0.000) 1.534 1.485 ( -1.790 -6.251 0.000) 6.502 1.485 ( -1.790 6.251 0.000) 6.502 1.518 ( -5.318 -1.467 0.000) 5.517 1.518 ( -5.318 1.467 0.000) 5.517 1.637 ( -0.877 -4.286 0.000) 4.375 1.637 ( -0.877 4.286 0.000) 4.375 1.667 ( -1.172 -2.108 0.000) 2.411 1.667 ( -1.172 2.108 0.000) 2.411 1.668 ( 2.120 -1.762 0.000) 2.757 1.668 ( 2.120 1.762 0.000) 2.757 1.719 ( -1.095 -1.509 0.000) 1.865 1.719 ( -1.095 1.509 0.000) 1.865 1.761 ( 0.005 -2.897 0.000) 2.897 1.761 ( 0.005 2.897 0.000) 2.897 1.811 ( -2.355 -2.473 0.000) 3.415 1.811 ( -2.355 2.473 0.000) 3.415 1.835 ( -0.470 -2.745 0.000) 2.785 1.835 ( -0.470 2.745 0.000) 2.785 1.851 ( -0.287 -2.362 0.000) 2.379 1.851 ( -0.287 2.362 0.000) 2.379 1.919 ( 1.040 -0.697 0.000) 1.252 1.919 ( 1.040 0.697 0.000) 1.252 1.942 ( 0.572 -2.510 0.000) 2.574 1.942 ( 0.572 2.510 0.000) 2.574 1.980 ( 2.396 -0.785 0.000) 2.521 1.980 ( 2.396 0.785 0.000) 2.521 1.988 ( 1.063 -0.925 0.000) 1.409 1.988 ( 1.063 0.925 0.000) 1.409 2.081 ( 1.074 -1.284 0.000) 1.674 2.081 ( 1.074 1.284 0.000) 1.674 2.092 ( -3.211 -1.904 0.000) 3.733 2.092 ( -3.211 1.904 0.000) 3.733 2.147 ( -1.738 -1.242 0.000) 2.137 2.147 ( -1.738 1.242 0.000) 2.137 2.185 ( -2.309 -1.129 0.000) 2.571 2.185 ( -2.309 1.129 0.000) 2.571 2.243 ( -0.359 -2.924 0.000) 2.946 2.243 ( -0.359 2.924 0.000) 2.946 2.261 ( -2.437 -2.029 0.000) 3.171 2.261 ( -2.437 2.029 0.000) 3.171 2.330 ( -1.920 -0.686 0.000) 2.039 2.330 ( -1.920 0.686 0.000) 2.039 2.350 ( -0.544 -1.524 0.000) 1.618 2.350 ( -0.544 1.524 0.000) 1.618 2.408 ( 1.441 -2.007 0.000) 2.471 2.408 ( 1.441 2.007 0.000) 2.471 2.424 ( 1.641 -1.441 0.000) 2.184 2.424 ( 1.641 1.441 0.000) 2.184 2.474 ( 1.179 -2.468 0.000) 2.735 2.474 ( 1.179 2.468 0.000) 2.735 2.529 ( 4.339 -0.737 0.000) 4.401 2.529 ( 4.339 0.737 0.000) 4.401 2.566 ( 2.480 -0.162 0.000) 2.485 2.566 ( 2.480 0.162 0.000) 2.485 2.572 ( 4.012 -2.555 0.000) 4.757 2.572 ( 4.012 2.555 0.000) 4.757 2.623 ( 0.200 -2.868 0.000) 2.875 2.623 ( 0.200 2.868 0.000) 2.875 2.628 ( 3.325 -2.152 0.000) 3.961 2.628 ( 3.325 2.152 0.000) 3.961 2.668 ( 1.524 -5.038 0.000) 5.264 2.668 ( 1.524 5.038 0.000) 5.264 2.692 ( -1.638 -0.120 0.000) 1.642 2.692 ( -1.638 0.120 0.000) 1.642 2.744 ( 0.835 -1.008 0.000) 1.309 2.744 ( 0.835 1.008 0.000) 1.309 2.800 ( 0.176 -5.489 0.000) 5.492 2.800 ( 0.176 5.489 0.000) 5.492 2.864 ( 1.987 -1.761 0.000) 2.655 2.864 ( 1.987 1.761 0.000) 2.655 2.880 ( -2.070 -2.854 0.000) 3.525 2.880 ( -2.070 2.854 0.000) 3.525 2.917 ( -0.589 -1.873 0.000) 1.963 2.917 ( -0.589 1.873 0.000) 1.963 2.943 ( 0.225 -0.852 0.000) 0.882 2.943 ( 0.225 0.852 0.000) 0.882 2.983 ( 0.437 -2.898 0.000) 2.931 2.983 ( 0.437 2.898 0.000) 2.931 3.033 ( -3.308 -1.276 0.000) 3.545 3.033 ( -3.308 1.276 0.000) 3.545 3.063 ( 0.407 -2.146 0.000) 2.184 3.063 ( 0.407 2.146 0.000) 2.184 3.071 ( -1.180 -1.620 0.000) 2.004 3.071 ( -1.180 1.620 0.000) 2.004 3.147 ( -0.473 -0.839 0.000) 0.963 3.147 ( -0.473 0.839 0.000) 0.963 3.165 ( -1.731 -2.081 0.000) 2.707 3.165 ( -1.731 2.081 0.000) 2.707 3.227 ( -0.507 -1.075 0.000) 1.189 3.227 ( -0.507 1.075 0.000) 1.189 3.258 ( -2.425 -0.527 0.000) 2.482 3.258 ( -2.425 0.527 0.000) 2.482 3.280 ( -3.754 -2.866 0.000) 4.723 3.280 ( -3.754 2.866 0.000) 4.723 3.285 ( -2.307 -1.681 0.000) 2.854 3.285 ( -2.307 1.681 0.000) 2.854 3.326 ( 0.821 -0.943 0.000) 1.250 3.326 ( 0.821 0.943 0.000) 1.250 3.352 ( -1.089 -1.639 0.000) 1.968 3.352 ( -1.089 1.639 0.000) 1.968 3.359 ( 2.719 -0.358 0.000) 2.743 3.359 ( 2.719 0.358 0.000) 2.743 3.441 ( 1.006 -0.656 0.000) 1.202 3.441 ( 1.006 0.656 0.000) 1.202 3.443 ( -2.682 -1.074 0.000) 2.889 3.443 ( -2.682 1.074 0.000) 2.889 3.475 ( 1.384 -1.781 0.000) 2.255 3.475 ( 1.384 1.781 0.000) 2.255 3.494 ( -0.462 -2.909 0.000) 2.945 3.494 ( -0.462 2.909 0.000) 2.945 3.519 ( 0.913 -1.739 0.000) 1.964 3.519 ( 0.913 1.739 0.000) 1.964 3.542 ( 2.329 -1.563 0.000) 2.805 3.542 ( 2.329 1.563 0.000) 2.805 3.546 ( 1.463 -1.795 0.000) 2.316 3.546 ( 1.463 1.795 0.000) 2.316 3.644 ( 0.390 -1.869 0.000) 1.910 3.644 ( 0.390 1.869 0.000) 1.910 3.669 ( 0.239 -2.352 0.000) 2.364 3.669 ( 0.239 2.352 0.000) 2.364 3.681 ( 0.009 -0.974 0.000) 0.974 3.681 ( 0.009 0.974 0.000) 0.974 3.738 ( 0.750 -1.198 0.000) 1.413 3.738 ( 0.750 1.198 0.000) 1.413 3.755 ( -1.951 -3.081 0.000) 3.647 3.755 ( -1.951 3.081 0.000) 3.647 3.763 ( 1.574 -0.619 0.000) 1.692 3.763 ( 1.574 0.619 0.000) 1.692 3.839 ( -1.677 -1.037 0.000) 1.971 3.839 ( -1.677 1.037 0.000) 1.971 3.869 ( -1.973 -1.150 0.000) 2.283 3.869 ( -1.973 1.150 0.000) 2.283 3.880 ( 1.496 -1.982 0.000) 2.483 3.880 ( 1.496 1.982 0.000) 2.483 3.935 ( 0.043 -0.775 0.000) 0.777 3.935 ( 0.043 0.775 0.000) 0.777 3.960 ( -0.270 -1.679 0.000) 1.701 3.960 ( -0.270 1.679 0.000) 1.701 3.978 ( -1.191 -0.814 0.000) 1.443 3.978 ( -1.191 0.814 0.000) 1.443 3.998 ( 0.441 -0.778 0.000) 0.894 3.998 ( 0.441 0.778 0.000) 0.894 4.027 ( -1.272 -1.692 0.000) 2.116 4.027 ( -1.272 1.692 0.000) 2.116 4.068 ( -0.284 -3.922 0.000) 3.932 4.068 ( -0.284 3.922 0.000) 3.932 4.080 ( 0.682 -1.821 0.000) 1.944 4.080 ( 0.682 1.821 0.000) 1.944 4.132 ( -0.074 -0.587 0.000) 0.591 4.132 ( -0.074 0.587 0.000) 0.591 4.171 ( 0.620 -1.951 0.000) 2.047 4.171 ( 0.620 1.951 0.000) 2.047 4.230 ( -0.633 -0.656 0.000) 0.912 4.230 ( -0.633 0.656 0.000) 0.912 4.261 ( 1.332 -1.365 0.000) 1.907 4.261 ( 1.332 1.365 0.000) 1.907 4.304 ( 1.898 -0.545 0.000) 1.975 4.304 ( 1.898 0.545 0.000) 1.975 4.369 ( -0.633 -1.611 0.000) 1.731 4.369 ( -0.633 1.611 0.000) 1.731 4.460 ( 2.683 -1.214 0.000) 2.945 4.460 ( 2.683 1.214 0.000) 2.945 4.509 ( 0.373 -0.843 0.000) 0.922 4.509 ( 0.373 0.843 0.000) 0.922 4.537 ( 1.270 -0.441 0.000) 1.345 4.537 ( 1.270 0.441 0.000) 1.345 4.614 ( -0.170 -1.731 0.000) 1.740 4.614 ( -0.170 1.731 0.000) 1.740 4.749 ( 0.723 -1.521 0.000) 1.684 4.749 ( 0.723 1.521 0.000) 1.684 4.787 ( -1.110 -2.302 0.000) 2.555 4.787 ( -1.110 2.302 0.000) 2.555 4.859 ( 0.070 -2.259 0.000) 2.260 4.859 ( 0.070 2.259 0.000) 2.260 4.874 ( 1.290 -3.835 0.000) 4.046 4.874 ( 1.290 3.835 0.000) 4.046 5.076 ( 0.168 -1.337 0.000) 1.347 5.076 ( 0.168 1.337 0.000) 1.347 5.087 ( 1.014 -2.873 0.000) 3.047 5.087 ( 1.014 2.873 0.000) 3.047 5.184 ( -1.880 -0.927 0.000) 2.096 5.184 ( -1.880 0.927 0.000) 2.096 5.255 ( -2.175 -0.393 0.000) 2.210 5.255 ( -2.175 0.393 0.000) 2.210 5.481 ( 2.155 -4.874 0.000) 5.329 5.481 ( 2.155 4.874 0.000) 5.329 5.567 ( 0.153 -3.470 0.000) 3.473 5.567 ( 0.153 3.470 0.000) 3.473 5.762 ( 0.047 -1.166 0.000) 1.167 5.762 ( 0.047 1.166 0.000) 1.167 5.790 ( -0.777 -0.985 0.000) 1.255 5.790 ( -0.777 0.985 0.000) 1.255 10.024 ( 1.466 -2.269 0.000) 2.701 10.024 ( 1.466 2.269 0.000) 2.701 10.037 ( 0.786 -2.101 0.000) 2.243 10.037 ( 0.786 2.101 0.000) 2.243 11.610 ( 2.021 -2.990 0.000) 3.609 11.610 ( 2.021 2.990 0.000) 3.609 11.720 ( 0.108 -7.588 0.000) 7.588 11.720 ( 0.108 7.588 0.000) 7.588 12.821 ( 2.690 -5.270 0.000) 5.917 12.821 ( 2.690 5.270 0.000) 5.917 13.019 ( -3.923 -11.154 0.000) 11.824 13.019 ( -3.923 11.154 0.000) 11.824 13.190 ( 2.076 -6.327 0.000) 6.659 13.190 ( 2.076 6.327 0.000) 6.659 13.321 ( -0.371 -4.525 0.000) 4.540 13.321 ( -0.371 4.525 0.000) 4.540 14.126 ( 3.162 -0.892 0.000) 3.285 14.126 ( 3.162 0.892 0.000) 3.285 14.525 ( -3.953 -5.017 0.000) 6.388 14.525 ( -3.953 5.017 0.000) 6.388 14.566 ( -0.830 -3.844 0.000) 3.932 14.566 ( -0.830 3.844 0.000) 3.932 14.759 ( -11.696 -0.622 0.000) 11.713 14.759 ( -11.696 0.622 0.000) 11.713 ======================= Grid point 14 (9/18) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 5.163 -5.106 0.000) 7.261 0.839 ( 5.163 5.106 0.000) 7.261 0.844 ( 1.845 -1.801 0.000) 2.578 0.844 ( 1.845 1.801 0.000) 2.578 0.912 ( 8.050 -3.767 0.000) 8.888 0.912 ( 8.050 3.767 0.000) 8.888 0.958 ( 1.228 -0.399 0.000) 1.291 0.958 ( 1.228 0.399 0.000) 1.291 1.122 ( -5.315 -0.647 0.000) 5.354 1.122 ( -5.315 0.647 0.000) 5.354 1.140 ( -5.155 -2.876 0.000) 5.903 1.140 ( -5.155 2.876 0.000) 5.903 1.201 ( 4.182 -3.143 0.000) 5.231 1.201 ( 4.182 3.143 0.000) 5.231 1.238 ( -0.221 -1.598 0.000) 1.613 1.238 ( -0.221 1.598 0.000) 1.613 1.314 ( -0.956 -1.120 0.000) 1.472 1.314 ( -0.956 1.120 0.000) 1.472 1.327 ( -2.307 -0.895 0.000) 2.475 1.327 ( -2.307 0.895 0.000) 2.475 1.374 ( -0.380 -2.952 0.000) 2.976 1.374 ( -0.380 2.952 0.000) 2.976 1.402 ( -2.328 -1.268 0.000) 2.650 1.402 ( -2.328 1.268 0.000) 2.650 1.497 ( 3.236 -6.821 0.000) 7.549 1.497 ( 3.236 6.821 0.000) 7.549 1.511 ( 2.717 -3.253 0.000) 4.238 1.511 ( 2.717 3.253 0.000) 4.238 1.629 ( -1.343 -2.909 0.000) 3.204 1.629 ( -1.343 2.909 0.000) 3.204 1.651 ( 2.111 -2.783 0.000) 3.493 1.651 ( 2.111 2.783 0.000) 3.493 1.652 ( -2.628 -1.785 0.000) 3.177 1.652 ( -2.628 1.785 0.000) 3.177 1.707 ( -2.479 -0.946 0.000) 2.654 1.707 ( -2.479 0.946 0.000) 2.654 1.763 ( -0.213 -2.304 0.000) 2.314 1.763 ( -0.213 2.304 0.000) 2.314 1.764 ( -1.251 -2.652 0.000) 2.932 1.764 ( -1.251 2.652 0.000) 2.932 1.853 ( 1.324 -1.387 0.000) 1.918 1.853 ( 1.324 1.387 0.000) 1.918 1.871 ( 2.060 -1.988 0.000) 2.862 1.871 ( 2.060 1.988 0.000) 2.862 1.915 ( -2.261 -2.658 0.000) 3.489 1.915 ( -2.261 2.658 0.000) 3.489 1.936 ( -0.288 -1.450 0.000) 1.478 1.936 ( -0.288 1.450 0.000) 1.478 1.993 ( -0.320 -2.052 0.000) 2.077 1.993 ( -0.320 2.052 0.000) 2.077 2.009 ( -1.952 -1.805 0.000) 2.659 2.009 ( -1.952 1.805 0.000) 2.659 2.044 ( 2.034 -2.752 0.000) 3.422 2.044 ( 2.034 2.752 0.000) 3.422 2.082 ( -1.042 -1.779 0.000) 2.062 2.082 ( -1.042 1.779 0.000) 2.062 2.139 ( -1.813 -0.895 0.000) 2.022 2.139 ( -1.813 0.895 0.000) 2.022 2.143 ( 0.010 -2.011 0.000) 2.011 2.143 ( 0.010 2.011 0.000) 2.011 2.190 ( -2.724 -1.869 0.000) 3.303 2.190 ( -2.724 1.869 0.000) 3.303 2.205 ( -2.527 -2.518 0.000) 3.567 2.205 ( -2.527 2.518 0.000) 3.567 2.327 ( 0.863 -0.927 0.000) 1.266 2.327 ( 0.863 0.927 0.000) 1.266 2.341 ( -0.473 -1.501 0.000) 1.574 2.341 ( -0.473 1.501 0.000) 1.574 2.451 ( 1.493 -1.864 0.000) 2.388 2.451 ( 1.493 1.864 0.000) 2.388 2.452 ( 1.052 -0.923 0.000) 1.399 2.452 ( 1.052 0.923 0.000) 1.399 2.510 ( 3.264 -1.537 0.000) 3.607 2.510 ( 3.264 1.537 0.000) 3.607 2.564 ( -0.917 -1.855 0.000) 2.069 2.564 ( -0.917 1.855 0.000) 2.069 2.603 ( 0.031 -2.338 0.000) 2.338 2.603 ( 0.031 2.338 0.000) 2.338 2.603 ( 0.866 -2.738 0.000) 2.871 2.603 ( 0.866 2.738 0.000) 2.871 2.637 ( 0.922 -2.994 0.000) 3.132 2.637 ( 0.922 2.994 0.000) 3.132 2.657 ( -0.876 -0.728 0.000) 1.139 2.657 ( -0.876 0.728 0.000) 1.139 2.693 ( 1.704 -3.158 0.000) 3.588 2.693 ( 1.704 3.158 0.000) 3.588 2.713 ( 0.679 -1.606 0.000) 1.743 2.713 ( 0.679 1.606 0.000) 1.743 2.804 ( 5.608 -3.138 0.000) 6.426 2.804 ( 5.608 3.138 0.000) 6.426 2.845 ( 0.168 -1.027 0.000) 1.041 2.845 ( 0.168 1.027 0.000) 1.041 2.874 ( 7.085 -3.461 0.000) 7.885 2.874 ( 7.085 3.461 0.000) 7.885 2.899 ( 0.981 -0.824 0.000) 1.281 2.899 ( 0.981 0.824 0.000) 1.281 2.931 ( 2.291 -1.666 0.000) 2.832 2.931 ( 2.291 1.666 0.000) 2.832 2.939 ( -0.325 -1.030 0.000) 1.080 2.939 ( -0.325 1.030 0.000) 1.080 2.982 ( 0.571 -2.581 0.000) 2.643 2.982 ( 0.571 2.581 0.000) 2.643 2.986 ( -2.296 -1.045 0.000) 2.522 2.986 ( -2.296 1.045 0.000) 2.522 3.042 ( -3.002 -3.181 0.000) 4.374 3.042 ( -3.002 3.181 0.000) 4.374 3.050 ( -3.935 -0.640 0.000) 3.987 3.050 ( -3.935 0.640 0.000) 3.987 3.104 ( -3.783 -0.532 0.000) 3.820 3.104 ( -3.783 0.532 0.000) 3.820 3.108 ( -3.532 -1.271 0.000) 3.754 3.108 ( -3.532 1.271 0.000) 3.754 3.188 ( -0.603 -0.761 0.000) 0.971 3.188 ( -0.603 0.761 0.000) 0.971 3.189 ( -1.087 -0.628 0.000) 1.255 3.189 ( -1.087 0.628 0.000) 1.255 3.274 ( -0.296 -0.376 0.000) 0.478 3.274 ( -0.296 0.376 0.000) 0.478 3.275 ( 0.087 -1.640 0.000) 1.642 3.275 ( 0.087 1.640 0.000) 1.642 3.332 ( -1.320 -1.013 0.000) 1.664 3.332 ( -1.320 1.013 0.000) 1.664 3.336 ( -0.762 -1.981 0.000) 2.123 3.336 ( -0.762 1.981 0.000) 2.123 3.381 ( 0.827 -1.699 0.000) 1.889 3.381 ( 0.827 1.699 0.000) 1.889 3.393 ( -0.933 -2.481 0.000) 2.651 3.393 ( -0.933 2.481 0.000) 2.651 3.452 ( 1.054 -1.098 0.000) 1.522 3.452 ( 1.054 1.098 0.000) 1.522 3.481 ( -1.064 -2.370 0.000) 2.598 3.481 ( -1.064 2.370 0.000) 2.598 3.486 ( 0.029 -2.107 0.000) 2.108 3.486 ( 0.029 2.107 0.000) 2.108 3.509 ( -2.229 -1.516 0.000) 2.696 3.509 ( -2.229 1.516 0.000) 2.696 3.583 ( 2.085 -0.998 0.000) 2.311 3.583 ( 2.085 0.998 0.000) 2.311 3.605 ( 2.213 -1.447 0.000) 2.644 3.605 ( 2.213 1.447 0.000) 2.644 3.642 ( 0.911 -1.181 0.000) 1.492 3.642 ( 0.911 1.181 0.000) 1.492 3.655 ( 1.336 -0.463 0.000) 1.414 3.655 ( 1.336 0.463 0.000) 1.414 3.695 ( -0.337 -2.441 0.000) 2.464 3.695 ( -0.337 2.441 0.000) 2.464 3.725 ( -1.890 -1.844 0.000) 2.641 3.725 ( -1.890 1.844 0.000) 2.641 3.745 ( 0.650 -2.367 0.000) 2.455 3.745 ( 0.650 2.367 0.000) 2.455 3.763 ( -1.874 -1.807 0.000) 2.603 3.763 ( -1.874 1.807 0.000) 2.603 3.851 ( 0.243 -0.674 0.000) 0.717 3.851 ( 0.243 0.674 0.000) 0.717 3.855 ( 1.349 -1.610 0.000) 2.101 3.855 ( 1.349 1.610 0.000) 2.101 3.912 ( -0.974 -1.147 0.000) 1.505 3.912 ( -0.974 1.147 0.000) 1.505 3.919 ( 1.191 -1.818 0.000) 2.174 3.919 ( 1.191 1.818 0.000) 2.174 3.949 ( -1.281 -1.324 0.000) 1.843 3.949 ( -1.281 1.324 0.000) 1.843 3.950 ( -0.039 -1.285 0.000) 1.285 3.950 ( -0.039 1.285 0.000) 1.285 4.015 ( 0.718 -0.547 0.000) 0.902 4.015 ( 0.718 0.547 0.000) 0.902 4.016 ( 0.185 -1.792 0.000) 1.801 4.016 ( 0.185 1.792 0.000) 1.801 4.079 ( 1.164 -3.011 0.000) 3.228 4.079 ( 1.164 3.011 0.000) 3.228 4.089 ( 0.045 -1.901 0.000) 1.901 4.089 ( 0.045 1.901 0.000) 1.901 4.122 ( -0.436 -2.297 0.000) 2.338 4.122 ( -0.436 2.297 0.000) 2.338 4.145 ( -2.358 -3.332 0.000) 4.082 4.145 ( -2.358 3.332 0.000) 4.082 4.239 ( 1.534 -0.235 0.000) 1.552 4.239 ( 1.534 0.235 0.000) 1.552 4.270 ( -1.250 -0.675 0.000) 1.421 4.270 ( -1.250 0.675 0.000) 1.421 4.346 ( 1.671 -0.867 0.000) 1.882 4.346 ( 1.671 0.867 0.000) 1.882 4.356 ( -0.122 -1.667 0.000) 1.672 4.356 ( -0.122 1.667 0.000) 1.672 4.509 ( 2.170 -1.354 0.000) 2.557 4.509 ( 2.170 1.354 0.000) 2.557 4.524 ( 0.451 -0.968 0.000) 1.068 4.524 ( 0.451 0.968 0.000) 1.068 4.571 ( 2.664 -0.768 0.000) 2.773 4.571 ( 2.664 0.768 0.000) 2.773 4.606 ( -0.742 -0.484 0.000) 0.885 4.606 ( -0.742 0.484 0.000) 0.885 4.755 ( -0.490 -2.211 0.000) 2.264 4.755 ( -0.490 2.211 0.000) 2.264 4.760 ( -1.404 -2.884 0.000) 3.208 4.760 ( -1.404 2.884 0.000) 3.208 4.860 ( 0.814 -1.240 0.000) 1.483 4.860 ( 0.814 1.240 0.000) 1.483 4.881 ( -0.729 -3.075 0.000) 3.160 4.881 ( -0.729 3.075 0.000) 3.160 5.088 ( 1.265 -1.195 0.000) 1.740 5.088 ( 1.265 1.195 0.000) 1.740 5.109 ( 0.135 -1.989 0.000) 1.994 5.109 ( 0.135 1.989 0.000) 1.994 5.160 ( 0.507 -1.722 0.000) 1.795 5.160 ( 0.507 1.722 0.000) 1.795 5.205 ( -3.211 -1.142 0.000) 3.408 5.205 ( -3.211 1.142 0.000) 3.408 5.527 ( 2.605 -2.083 0.000) 3.336 5.527 ( 2.605 2.083 0.000) 3.336 5.561 ( -1.014 -1.436 0.000) 1.758 5.561 ( -1.014 1.436 0.000) 1.758 5.764 ( 0.272 -0.636 0.000) 0.692 5.764 ( 0.272 0.636 0.000) 0.692 5.774 ( -0.864 -0.818 0.000) 1.189 5.774 ( -0.864 0.818 0.000) 1.189 10.048 ( 0.829 -0.945 0.000) 1.257 10.048 ( 0.829 0.945 0.000) 1.257 10.051 ( 0.445 -0.979 0.000) 1.076 10.051 ( 0.445 0.980 0.000) 1.076 11.657 ( 2.921 -1.730 0.000) 3.395 11.657 ( 2.921 1.730 0.000) 3.395 11.704 ( -1.966 -2.775 0.000) 3.401 11.704 ( -1.966 2.775 0.000) 3.401 12.880 ( 3.546 -3.865 0.000) 5.245 12.880 ( 3.546 3.865 0.000) 5.245 12.946 ( -3.840 -5.743 0.000) 6.909 12.946 ( -3.840 5.743 0.000) 6.909 13.240 ( 3.285 -7.006 0.000) 7.738 13.240 ( 3.285 7.006 0.000) 7.738 13.296 ( -2.479 -6.780 0.000) 7.219 13.296 ( -2.479 6.780 0.000) 7.219 14.221 ( 7.653 -1.709 0.000) 7.841 14.221 ( 7.653 1.709 0.000) 7.841 14.394 ( -10.362 -5.299 0.000) 11.638 14.394 ( -10.362 5.299 0.000) 11.638 14.556 ( 0.210 -1.179 0.000) 1.198 14.556 ( 0.211 1.179 0.000) 1.198 14.593 ( -4.795 -4.036 0.000) 6.267 14.593 ( -4.795 4.036 0.000) 6.267 ======================= Grid point 25 (10/18) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.320 ( 0.000 0.000 15.782) 15.782 0.391 ( 0.000 0.000 18.389) 18.389 0.597 ( 0.000 0.000 -8.691) 8.691 0.625 ( 0.000 0.000 -4.659) 4.659 0.637 ( 0.000 0.000 26.019) 26.019 0.676 ( 0.000 0.000 3.453) 3.453 0.846 ( 0.000 0.000 -13.904) 13.904 1.011 ( 0.000 0.000 -3.398) 3.398 1.084 ( 0.000 0.000 4.869) 4.869 1.095 ( 0.000 0.000 -0.106) 0.106 1.129 ( 0.000 0.000 -7.290) 7.290 1.183 ( 0.000 0.000 -4.582) 4.582 1.268 ( 0.000 0.000 1.500) 1.500 1.286 ( 0.000 0.000 0.098) 0.098 1.297 ( 0.000 0.000 1.023) 1.023 1.350 ( 0.000 0.000 -3.620) 3.620 1.369 ( 0.000 0.000 0.767) 0.767 1.371 ( 0.000 0.000 2.272) 2.272 1.372 ( 0.000 0.000 0.421) 0.421 1.406 ( 0.000 0.000 -0.947) 0.947 1.428 ( 0.000 0.000 4.492) 4.492 1.447 ( 0.000 0.000 0.006) 0.006 1.459 ( 0.000 0.000 -3.188) 3.188 1.459 ( 0.000 0.000 0.521) 0.521 1.473 ( 0.000 0.000 5.259) 5.259 1.498 ( 0.000 0.000 -2.033) 2.033 1.502 ( 0.000 0.000 0.091) 0.091 1.519 ( 0.000 0.000 -0.899) 0.899 1.564 ( 0.000 0.000 6.483) 6.483 1.587 ( 0.000 0.000 -7.892) 7.892 1.589 ( 0.000 0.000 -0.250) 0.250 1.614 ( 0.000 0.000 -5.596) 5.596 1.619 ( 0.000 0.000 1.703) 1.703 1.713 ( 0.000 0.000 1.471) 1.471 1.733 ( 0.000 0.000 -0.052) 0.052 1.752 ( 0.000 0.000 2.952) 2.952 1.764 ( 0.000 0.000 -5.206) 5.206 1.773 ( 0.000 0.000 0.084) 0.084 1.781 ( 0.000 0.000 3.429) 3.429 1.804 ( 0.000 0.000 0.426) 0.426 1.835 ( 0.000 0.000 -0.227) 0.227 1.847 ( 0.000 0.000 -1.226) 1.226 1.867 ( 0.000 0.000 3.803) 3.803 1.876 ( 0.000 0.000 1.052) 1.052 1.898 ( 0.000 0.000 0.438) 0.438 1.913 ( 0.000 0.000 -1.016) 1.016 1.922 ( 0.000 0.000 -3.093) 3.093 1.929 ( 0.000 0.000 0.418) 0.418 1.955 ( 0.000 0.000 -2.145) 2.145 1.959 ( 0.000 0.000 2.860) 2.860 1.998 ( 0.000 0.000 1.103) 1.103 2.018 ( 0.000 0.000 -0.149) 0.149 2.028 ( 0.000 0.000 -3.014) 3.014 2.034 ( 0.000 0.000 -5.613) 5.613 2.104 ( 0.000 0.000 0.983) 0.983 2.108 ( 0.000 0.000 -2.021) 2.021 2.111 ( 0.000 0.000 -0.381) 0.381 2.127 ( 0.000 0.000 -1.577) 1.577 2.159 ( 0.000 0.000 -2.883) 2.883 2.160 ( 0.000 0.000 -3.169) 3.169 2.225 ( 0.000 0.000 1.727) 1.727 2.263 ( 0.000 0.000 1.185) 1.185 2.272 ( 0.000 0.000 -1.517) 1.517 2.283 ( 0.000 0.000 -1.524) 1.524 2.316 ( 0.000 0.000 1.270) 1.270 2.331 ( 0.000 0.000 2.730) 2.730 2.339 ( 0.000 0.000 -2.081) 2.081 2.369 ( 0.000 0.000 2.288) 2.288 2.376 ( 0.000 0.000 0.748) 0.748 2.393 ( 0.000 0.000 0.383) 0.383 2.404 ( 0.000 0.000 -1.002) 1.002 2.405 ( 0.000 0.000 -4.461) 4.461 2.458 ( 0.000 0.000 1.523) 1.523 2.485 ( 0.000 0.000 -0.973) 0.973 2.545 ( 0.000 0.000 1.080) 1.080 2.553 ( 0.000 0.000 -0.113) 0.113 2.585 ( 0.000 0.000 -0.814) 0.814 2.586 ( 0.000 0.000 -0.407) 0.407 2.596 ( 0.000 0.000 3.222) 3.222 2.612 ( 0.000 0.000 4.498) 4.498 2.626 ( 0.000 0.000 2.797) 2.797 2.658 ( 0.000 0.000 3.628) 3.628 2.659 ( 0.000 0.000 -0.898) 0.898 2.667 ( 0.000 0.000 2.484) 2.484 2.692 ( 0.000 0.000 1.078) 1.078 2.708 ( 0.000 0.000 0.111) 0.111 2.750 ( 0.000 0.000 -2.108) 2.108 2.758 ( 0.000 0.000 -3.192) 3.192 2.774 ( 0.000 0.000 -0.023) 0.023 2.789 ( 0.000 0.000 3.573) 3.573 2.796 ( 0.000 0.000 -2.114) 2.114 2.821 ( 0.000 0.000 5.238) 5.238 2.822 ( 0.000 0.000 0.927) 0.927 2.855 ( 0.000 0.000 -1.394) 1.394 2.884 ( 0.000 0.000 -1.157) 1.157 2.893 ( 0.000 0.000 0.981) 0.981 2.915 ( 0.000 0.000 -5.191) 5.191 2.923 ( 0.000 0.000 -0.521) 0.521 2.966 ( 0.000 0.000 1.362) 1.362 2.979 ( 0.000 0.000 1.561) 1.561 2.982 ( 0.000 0.000 3.334) 3.334 3.037 ( 0.000 0.000 0.323) 0.323 3.043 ( 0.000 0.000 -2.721) 2.721 3.081 ( 0.000 0.000 3.058) 3.058 3.082 ( 0.000 0.000 -4.166) 4.166 3.112 ( 0.000 0.000 2.095) 2.095 3.129 ( 0.000 0.000 -1.172) 1.172 3.146 ( 0.000 0.000 1.182) 1.182 3.151 ( 0.000 0.000 -2.306) 2.306 3.168 ( 0.000 0.000 2.971) 2.971 3.172 ( 0.000 0.000 1.810) 1.810 3.184 ( 0.000 0.000 -1.871) 1.871 3.223 ( 0.000 0.000 0.563) 0.563 3.234 ( 0.000 0.000 -2.536) 2.536 3.235 ( 0.000 0.000 1.992) 1.992 3.252 ( 0.000 0.000 1.239) 1.239 3.256 ( 0.000 0.000 -1.233) 1.233 3.266 ( 0.000 0.000 -0.755) 0.755 3.285 ( 0.000 0.000 1.124) 1.124 3.303 ( 0.000 0.000 -4.740) 4.740 3.306 ( 0.000 0.000 -2.649) 2.649 3.313 ( 0.000 0.000 -1.278) 1.278 3.366 ( 0.000 0.000 0.754) 0.754 3.368 ( 0.000 0.000 5.336) 5.336 3.384 ( 0.000 0.000 -1.727) 1.727 3.403 ( 0.000 0.000 3.796) 3.796 3.441 ( 0.000 0.000 2.206) 2.206 3.455 ( 0.000 0.000 1.642) 1.642 3.470 ( 0.000 0.000 0.915) 0.915 3.472 ( 0.000 0.000 -2.351) 2.351 3.485 ( 0.000 0.000 -3.970) 3.970 3.498 ( 0.000 0.000 0.692) 0.692 3.500 ( 0.000 0.000 0.661) 0.661 3.501 ( 0.000 0.000 1.033) 1.033 3.521 ( 0.000 0.000 0.041) 0.041 3.548 ( 0.000 0.000 -0.961) 0.961 3.562 ( 0.000 0.000 -2.967) 2.967 3.571 ( 0.000 0.000 -1.368) 1.368 3.575 ( 0.000 0.000 1.338) 1.338 3.602 ( 0.000 0.000 0.559) 0.559 3.635 ( 0.000 0.000 -1.922) 1.922 3.635 ( 0.000 0.000 -1.686) 1.686 3.639 ( 0.000 0.000 0.212) 0.212 3.653 ( 0.000 0.000 -0.439) 0.439 3.669 ( 0.000 0.000 0.731) 0.731 3.672 ( 0.000 0.000 0.924) 0.924 3.691 ( 0.000 0.000 2.132) 2.132 3.704 ( 0.000 0.000 -0.410) 0.410 3.709 ( 0.000 0.000 1.659) 1.659 3.738 ( 0.000 0.000 -1.417) 1.417 3.738 ( 0.000 0.000 -0.791) 0.791 3.741 ( 0.000 0.000 -0.622) 0.622 3.755 ( 0.000 0.000 0.396) 0.396 3.772 ( 0.000 0.000 -1.037) 1.037 3.857 ( 0.000 0.000 2.346) 2.346 3.864 ( 0.000 0.000 -0.270) 0.270 3.869 ( 0.000 0.000 -0.019) 0.019 3.887 ( 0.000 0.000 -1.625) 1.625 3.893 ( 0.000 0.000 -0.066) 0.066 3.897 ( 0.000 0.000 0.122) 0.122 3.899 ( 0.000 0.000 -3.065) 3.065 3.927 ( 0.000 0.000 -3.718) 3.718 3.935 ( 0.000 0.000 5.037) 5.037 3.937 ( 0.000 0.000 0.994) 0.994 3.954 ( 0.000 0.000 -0.162) 0.162 3.962 ( 0.000 0.000 -1.855) 1.855 3.968 ( 0.000 0.000 1.531) 1.531 4.017 ( 0.000 0.000 -0.156) 0.156 4.027 ( 0.000 0.000 -0.501) 0.501 4.063 ( 0.000 0.000 3.900) 3.900 4.078 ( 0.000 0.000 -5.192) 5.192 4.123 ( 0.000 0.000 -1.981) 1.981 4.127 ( 0.000 0.000 2.838) 2.838 4.145 ( 0.000 0.000 0.729) 0.729 4.152 ( 0.000 0.000 -0.611) 0.611 4.196 ( 0.000 0.000 -3.739) 3.739 4.241 ( 0.000 0.000 3.112) 3.112 4.252 ( 0.000 0.000 0.884) 0.884 4.265 ( 0.000 0.000 2.278) 2.278 4.284 ( 0.000 0.000 -0.648) 0.648 4.286 ( 0.000 0.000 1.107) 1.107 4.296 ( 0.000 0.000 -2.208) 2.208 4.395 ( 0.000 0.000 1.680) 1.680 4.426 ( 0.000 0.000 -1.562) 1.562 4.436 ( 0.000 0.000 1.443) 1.443 4.483 ( 0.000 0.000 1.218) 1.218 4.483 ( 0.000 0.000 -2.619) 2.619 4.497 ( 0.000 0.000 -0.662) 0.662 4.556 ( 0.000 0.000 1.870) 1.870 4.595 ( 0.000 0.000 -1.462) 1.462 4.652 ( 0.000 0.000 0.938) 0.938 4.665 ( 0.000 0.000 -0.372) 0.372 4.705 ( 0.000 0.000 0.058) 0.058 4.706 ( 0.000 0.000 0.022) 0.022 4.749 ( 0.000 0.000 2.318) 2.318 4.781 ( 0.000 0.000 0.073) 0.073 4.789 ( 0.000 0.000 -0.812) 0.812 4.821 ( 0.000 0.000 -4.697) 4.697 4.892 ( 0.000 0.000 1.876) 1.876 4.906 ( 0.000 0.000 0.220) 0.220 5.017 ( 0.000 0.000 4.940) 4.940 5.108 ( 0.000 0.000 -4.251) 4.251 5.118 ( 0.000 0.000 1.100) 1.100 5.138 ( 0.000 0.000 -0.675) 0.675 5.240 ( 0.000 0.000 1.609) 1.609 5.255 ( 0.000 0.000 -0.338) 0.338 5.262 ( 0.000 0.000 0.458) 0.458 5.279 ( 0.000 0.000 -0.988) 0.988 5.362 ( 0.000 0.000 3.453) 3.453 5.450 ( 0.000 0.000 -4.694) 4.694 5.609 ( 0.000 0.000 0.670) 0.670 5.628 ( 0.000 0.000 -1.124) 1.124 5.745 ( 0.000 0.000 4.191) 4.191 5.781 ( 0.000 0.000 0.581) 0.581 5.795 ( 0.000 0.000 -0.681) 0.681 5.818 ( 0.000 0.000 -2.787) 2.787 9.949 ( 0.000 0.000 0.772) 0.772 9.967 ( 0.000 0.000 -0.898) 0.898 10.086 ( 0.000 0.000 0.471) 0.471 10.098 ( 0.000 0.000 -0.667) 0.667 11.469 ( 0.000 0.000 0.952) 0.952 11.483 ( 0.000 0.000 -0.380) 0.380 11.898 ( 0.000 0.000 4.640) 4.640 11.998 ( 0.000 0.000 -4.630) 4.630 12.647 ( 0.000 0.000 0.673) 0.673 12.680 ( 0.000 0.000 -2.667) 2.667 13.116 ( 0.000 0.000 6.960) 6.960 13.122 ( 0.000 0.000 2.402) 2.402 13.183 ( 0.000 0.000 -3.552) 3.552 13.257 ( 0.000 0.000 -6.550) 6.550 13.336 ( 0.000 0.000 3.833) 3.833 13.403 ( 0.000 0.000 -2.722) 2.722 14.111 ( 0.000 0.000 8.301) 8.301 14.283 ( 0.000 0.000 -8.103) 8.103 14.404 ( 0.000 0.000 0.400) 0.400 14.412 ( 0.000 0.000 -0.384) 0.384 14.480 ( 0.000 0.000 3.347) 3.347 14.551 ( 0.000 0.000 -3.238) 3.238 14.704 ( 0.000 0.000 3.288) 3.288 14.761 ( 0.000 0.000 -2.222) 2.222 ======================= Grid point 26 (11/18) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 9.621 0.000 11.622) 15.088 0.514 ( 10.125 0.000 15.097) 18.178 0.650 ( 5.389 0.000 -10.464) 11.770 0.694 ( 4.784 0.000 -0.610) 4.823 0.698 ( 5.063 0.000 -0.676) 5.107 0.844 ( 1.702 0.000 -16.080) 16.170 0.881 ( 20.293 0.000 17.036) 26.495 1.043 ( 3.223 0.000 -0.069) 3.224 1.095 ( 0.205 0.000 0.938) 0.960 1.097 ( 0.944 0.000 3.281) 3.414 1.169 ( 2.755 0.000 -2.508) 3.725 1.169 ( -3.041 0.000 -3.316) 4.499 1.238 ( -6.542 0.000 -0.195) 6.544 1.251 ( -7.254 0.000 -0.865) 7.306 1.283 ( 0.217 0.000 0.445) 0.495 1.293 ( -1.775 0.000 -0.405) 1.821 1.300 ( -5.009 0.000 3.532) 6.129 1.333 ( -2.830 0.000 0.486) 2.871 1.351 ( -2.888 0.000 -0.791) 2.994 1.373 ( -0.554 0.000 -1.338) 1.449 1.384 ( -5.488 0.000 0.545) 5.515 1.388 ( -6.016 0.000 -0.686) 6.055 1.401 ( -2.631 0.000 0.856) 2.767 1.448 ( -0.300 0.000 -2.752) 2.768 1.466 ( -2.356 0.000 2.582) 3.495 1.493 ( 0.223 0.000 -1.904) 1.917 1.503 ( -0.502 0.000 -2.076) 2.136 1.531 ( -1.358 0.000 -0.361) 1.405 1.560 ( -1.696 0.000 0.060) 1.697 1.569 ( 0.280 0.000 3.763) 3.773 1.622 ( 2.048 0.000 1.899) 2.793 1.624 ( 0.849 0.000 1.593) 1.805 1.642 ( 1.355 0.000 -5.433) 5.599 1.671 ( -5.517 0.000 -0.759) 5.569 1.738 ( 0.286 0.000 -0.375) 0.471 1.743 ( 1.310 0.000 0.144) 1.318 1.745 ( 2.006 0.000 1.768) 2.674 1.776 ( 2.523 0.000 -0.371) 2.550 1.803 ( 2.121 0.000 -1.068) 2.375 1.820 ( -0.018 0.000 -2.053) 2.053 1.827 ( -2.258 0.000 0.700) 2.364 1.853 ( -1.391 0.000 -1.700) 2.197 1.857 ( 0.406 0.000 0.636) 0.754 1.871 ( 0.893 0.000 -1.050) 1.378 1.887 ( 0.092 0.000 1.249) 1.253 1.917 ( -1.623 0.000 -1.644) 2.311 1.929 ( 0.812 0.000 1.858) 2.028 1.954 ( -0.669 0.000 -1.319) 1.479 1.967 ( 1.818 0.000 2.524) 3.110 1.983 ( 2.390 0.000 1.184) 2.667 2.018 ( 0.809 0.000 0.345) 0.879 2.018 ( -0.134 0.000 -2.152) 2.157 2.045 ( -3.761 0.000 0.550) 3.801 2.051 ( 2.336 0.000 -2.551) 3.459 2.057 ( 0.863 0.000 -2.595) 2.735 2.068 ( -1.233 0.000 0.170) 1.244 2.128 ( 0.686 0.000 -0.781) 1.039 2.139 ( 1.954 0.000 1.194) 2.289 2.174 ( -1.057 0.000 -2.164) 2.408 2.185 ( 1.137 0.000 -1.273) 1.707 2.224 ( -1.848 0.000 0.966) 2.085 2.230 ( -4.127 0.000 1.158) 4.286 2.248 ( 0.534 0.000 1.460) 1.555 2.300 ( 1.690 0.000 0.197) 1.702 2.312 ( -0.767 0.000 -3.191) 3.282 2.327 ( 3.164 0.000 -1.941) 3.712 2.330 ( 0.521 0.000 -0.099) 0.531 2.345 ( -1.047 0.000 -1.946) 2.210 2.419 ( 1.669 0.000 1.307) 2.120 2.425 ( 2.170 0.000 -0.608) 2.253 2.437 ( 3.139 0.000 0.127) 3.141 2.460 ( 1.803 0.000 -1.162) 2.145 2.485 ( 1.413 0.000 1.932) 2.394 2.500 ( 0.241 0.000 0.297) 0.383 2.515 ( -3.217 0.000 1.764) 3.669 2.533 ( -3.673 0.000 0.318) 3.687 2.556 ( -1.225 0.000 0.625) 1.375 2.583 ( -2.382 0.000 1.463) 2.795 2.592 ( 2.939 0.000 -0.769) 3.038 2.607 ( 0.350 0.000 2.124) 2.153 2.626 ( 4.732 0.000 -1.457) 4.952 2.635 ( 0.388 0.000 2.894) 2.920 2.653 ( -1.600 0.000 -1.818) 2.422 2.658 ( -0.734 0.000 1.728) 1.877 2.707 ( 1.400 0.000 1.304) 1.913 2.716 ( 0.212 0.000 2.804) 2.812 2.740 ( 0.094 0.000 2.619) 2.621 2.757 ( 0.659 0.000 -2.291) 2.384 2.778 ( 0.636 0.000 2.626) 2.703 2.794 ( -0.055 0.000 -0.935) 0.936 2.819 ( 2.105 0.000 -2.605) 3.349 2.830 ( 1.627 0.000 0.285) 1.652 2.847 ( 0.532 0.000 -0.705) 0.883 2.855 ( 1.727 0.000 1.977) 2.625 2.888 ( -2.102 0.000 -1.735) 2.725 2.890 ( 0.630 0.000 -0.844) 1.053 2.939 ( 1.678 0.000 1.298) 2.122 2.946 ( -1.387 0.000 2.256) 2.649 2.958 ( 1.016 0.000 3.421) 3.568 2.974 ( 2.411 0.000 -1.174) 2.681 2.989 ( 1.522 0.000 -0.621) 1.643 3.029 ( -0.616 0.000 -0.207) 0.650 3.044 ( -0.364 0.000 -3.718) 3.736 3.058 ( -2.890 0.000 -1.584) 3.296 3.089 ( -1.841 0.000 0.487) 1.904 3.093 ( -3.222 0.000 -0.260) 3.232 3.106 ( -0.539 0.000 2.579) 2.635 3.122 ( -2.957 0.000 -0.174) 2.962 3.124 ( -0.206 0.000 -0.117) 0.237 3.134 ( -3.007 0.000 0.449) 3.041 3.170 ( -0.037 0.000 1.173) 1.174 3.188 ( -0.647 0.000 0.666) 0.928 3.209 ( 2.013 0.000 -1.557) 2.545 3.214 ( -1.920 0.000 0.650) 2.027 3.223 ( -1.726 0.000 -0.628) 1.836 3.230 ( -0.547 0.000 -0.303) 0.626 3.259 ( -0.557 0.000 0.466) 0.726 3.264 ( -0.624 0.000 1.156) 1.314 3.311 ( 1.564 0.000 -2.036) 2.567 3.313 ( -0.760 0.000 -0.239) 0.797 3.340 ( -3.400 0.000 1.941) 3.915 3.353 ( -1.142 0.000 -1.139) 1.613 3.373 ( 3.108 0.000 1.033) 3.275 3.376 ( -1.485 0.000 3.111) 3.447 3.391 ( 0.823 0.000 -0.158) 0.838 3.393 ( 1.378 0.000 1.166) 1.805 3.417 ( -2.759 0.000 -1.012) 2.939 3.424 ( -0.552 0.000 -0.595) 0.812 3.432 ( 0.429 0.000 -0.862) 0.963 3.454 ( -4.290 0.000 -2.283) 4.859 3.466 ( -0.160 0.000 1.304) 1.314 3.485 ( 0.505 0.000 -0.979) 1.102 3.502 ( -0.156 0.000 1.495) 1.503 3.524 ( 0.165 0.000 -0.082) 0.184 3.527 ( -1.764 0.000 -0.909) 1.985 3.532 ( 0.455 0.000 -0.087) 0.463 3.545 ( -2.027 0.000 0.370) 2.060 3.547 ( -2.108 0.000 0.622) 2.198 3.594 ( -0.790 0.000 0.001) 0.790 3.598 ( 2.854 0.000 -0.193) 2.860 3.611 ( 1.816 0.000 -0.156) 1.823 3.619 ( -1.468 0.000 -1.283) 1.950 3.641 ( -0.789 0.000 -1.106) 1.359 3.653 ( -0.256 0.000 0.951) 0.985 3.659 ( -2.790 0.000 -2.789) 3.945 3.697 ( 2.249 0.000 -2.573) 3.417 3.710 ( 1.745 0.000 0.949) 1.986 3.720 ( 1.502 0.000 1.757) 2.312 3.740 ( 0.389 0.000 -0.389) 0.550 3.746 ( 1.849 0.000 -1.448) 2.348 3.749 ( 0.638 0.000 2.219) 2.309 3.758 ( 1.842 0.000 0.937) 2.067 3.790 ( 1.838 0.000 -1.006) 2.096 3.798 ( 2.300 0.000 -1.051) 2.529 3.840 ( 0.524 0.000 0.137) 0.542 3.851 ( -0.612 0.000 -0.090) 0.618 3.854 ( 1.066 0.000 -1.878) 2.159 3.869 ( -0.380 0.000 0.030) 0.381 3.902 ( 0.583 0.000 -0.592) 0.830 3.917 ( -0.227 0.000 3.100) 3.109 3.929 ( 0.657 0.000 -2.635) 2.716 3.938 ( 2.840 0.000 -0.547) 2.893 3.940 ( 1.493 0.000 -0.019) 1.493 3.954 ( 0.523 0.000 -0.699) 0.873 3.961 ( -0.250 0.000 -1.414) 1.436 3.966 ( 0.622 0.000 -1.903) 2.002 4.010 ( 0.802 0.000 0.606) 1.005 4.012 ( 1.543 0.000 2.802) 3.199 4.021 ( -0.598 0.000 -0.236) 0.643 4.063 ( -2.108 0.000 -0.894) 2.289 4.092 ( 0.244 0.000 0.601) 0.649 4.111 ( -2.190 0.000 0.848) 2.349 4.130 ( 0.408 0.000 1.803) 1.848 4.173 ( 2.364 0.000 -1.157) 2.632 4.183 ( 2.451 0.000 -0.401) 2.484 4.194 ( 1.173 0.000 -1.034) 1.564 4.217 ( -0.328 0.000 0.884) 0.943 4.234 ( -1.588 0.000 -0.597) 1.697 4.280 ( 1.403 0.000 0.365) 1.450 4.282 ( 0.323 0.000 -0.618) 0.698 4.286 ( 0.564 0.000 0.545) 0.785 4.303 ( 1.916 0.000 -2.806) 3.398 4.398 ( -0.171 0.000 4.602) 4.605 4.449 ( -2.207 0.000 1.868) 2.892 4.483 ( 2.314 0.000 0.243) 2.327 4.488 ( 0.256 0.000 -1.565) 1.586 4.490 ( 1.478 0.000 1.047) 1.811 4.520 ( 2.167 0.000 -0.559) 2.238 4.557 ( 1.978 0.000 2.084) 2.873 4.589 ( 0.194 0.000 0.025) 0.195 4.635 ( -3.981 0.000 1.361) 4.207 4.648 ( -0.587 0.000 0.127) 0.601 4.666 ( -5.641 0.000 0.758) 5.692 4.695 ( -0.974 0.000 0.617) 1.153 4.696 ( 0.695 0.000 -3.125) 3.201 4.744 ( 0.077 0.000 -3.042) 3.043 4.794 ( 1.350 0.000 1.050) 1.710 4.810 ( 2.216 0.000 -0.513) 2.274 4.962 ( 0.928 0.000 2.521) 2.687 4.973 ( 5.201 0.000 1.335) 5.370 5.053 ( -4.991 0.000 -2.131) 5.426 5.058 ( 2.799 0.000 -3.513) 4.491 5.126 ( 1.141 0.000 1.431) 1.830 5.154 ( 0.938 0.000 -1.441) 1.720 5.231 ( -3.156 0.000 0.660) 3.224 5.235 ( -0.728 0.000 1.140) 1.353 5.251 ( -1.486 0.000 -1.048) 1.819 5.252 ( -2.700 0.000 -1.024) 2.888 5.382 ( 2.240 0.000 2.307) 3.215 5.434 ( -0.496 0.000 -1.963) 2.025 5.572 ( -3.305 0.000 0.837) 3.409 5.599 ( -3.126 0.000 -1.475) 3.456 5.773 ( 2.102 0.000 2.074) 2.953 5.789 ( 0.931 0.000 0.212) 0.955 5.803 ( 0.703 0.000 -0.260) 0.750 5.823 ( 0.411 0.000 -1.849) 1.894 9.962 ( 1.873 0.000 0.364) 1.908 9.977 ( 1.250 0.000 -0.869) 1.522 10.081 ( -0.713 0.000 0.564) 0.909 10.093 ( -0.873 0.000 -0.523) 1.017 11.551 ( 6.437 0.000 0.628) 6.467 11.584 ( 8.326 0.000 -3.560) 9.055 11.867 ( -3.270 0.000 3.352) 4.682 11.943 ( -5.077 0.000 -3.721) 6.295 12.710 ( 6.242 0.000 2.107) 6.588 12.792 ( 8.798 0.000 -6.972) 11.225 13.067 ( -4.904 0.000 2.818) 5.656 13.097 ( -1.792 0.000 1.745) 2.502 13.211 ( 2.140 0.000 1.008) 2.366 13.309 ( 4.445 0.000 -6.660) 8.007 13.320 ( -1.800 0.000 6.288) 6.540 13.425 ( 1.942 0.000 -3.992) 4.440 14.068 ( -3.917 0.000 6.905) 7.938 14.157 ( -10.876 0.000 3.514) 11.429 14.321 ( -10.553 0.000 0.236) 10.556 14.326 ( -13.356 0.000 1.208) 13.411 14.453 ( 2.512 0.000 0.373) 2.539 14.454 ( 3.627 0.000 0.097) 3.628 14.674 ( -3.129 0.000 3.065) 4.380 14.730 ( -3.488 0.000 -2.196) 4.122 ======================= Grid point 27 (12/18) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 10.108 0.000 6.643) 12.095 0.703 ( 9.528 0.000 3.165) 10.040 0.725 ( -1.652 0.000 1.205) 2.045 0.758 ( 4.044 0.000 -7.070) 8.144 0.812 ( 8.240 0.000 1.523) 8.379 0.932 ( 6.441 0.000 -9.403) 11.398 1.006 ( -12.126 0.000 0.011) 12.126 1.052 ( -6.243 0.000 -3.709) 7.261 1.073 ( -1.304 0.000 0.720) 1.489 1.089 ( 0.239 0.000 -0.315) 0.395 1.115 ( -4.676 0.000 1.202) 4.828 1.140 ( -5.407 0.000 -0.957) 5.491 1.210 ( 2.416 0.000 1.134) 2.669 1.234 ( 1.695 0.000 -1.326) 2.152 1.249 ( 0.555 0.000 1.998) 2.073 1.262 ( 4.545 0.000 2.920) 5.402 1.269 ( -1.378 0.000 1.827) 2.288 1.287 ( 0.754 0.000 -1.005) 1.257 1.292 ( -2.679 0.000 1.044) 2.876 1.325 ( 2.645 0.000 1.147) 2.883 1.345 ( 0.109 0.000 -0.657) 0.666 1.345 ( 1.889 0.000 0.574) 1.975 1.397 ( 0.257 0.000 1.784) 1.803 1.432 ( -6.480 0.000 0.635) 6.511 1.444 ( 2.349 0.000 3.067) 3.863 1.493 ( 1.500 0.000 -1.205) 1.924 1.507 ( 0.546 0.000 -0.675) 0.868 1.529 ( -2.567 0.000 0.895) 2.718 1.538 ( 3.922 0.000 -2.177) 4.486 1.553 ( -2.609 0.000 -1.444) 2.982 1.584 ( -4.840 0.000 2.280) 5.351 1.593 ( 0.223 0.000 2.007) 2.019 1.653 ( 2.794 0.000 2.211) 3.563 1.700 ( 2.706 0.000 -2.297) 3.550 1.734 ( -0.898 0.000 -0.512) 1.034 1.752 ( -4.463 0.000 -0.818) 4.537 1.779 ( 1.341 0.000 -1.045) 1.700 1.785 ( -0.127 0.000 -0.137) 0.187 1.809 ( -2.571 0.000 0.433) 2.608 1.813 ( 0.907 0.000 0.141) 0.918 1.832 ( -1.095 0.000 -1.301) 1.701 1.839 ( 1.399 0.000 -1.433) 2.003 1.856 ( -2.269 0.000 0.540) 2.332 1.862 ( -1.351 0.000 -1.159) 1.780 1.896 ( 2.450 0.000 0.753) 2.563 1.911 ( 0.708 0.000 -1.215) 1.406 1.936 ( -3.827 0.000 1.675) 4.177 1.947 ( -3.724 0.000 -1.013) 3.860 1.971 ( 3.817 0.000 -0.576) 3.860 1.976 ( 4.652 0.000 -0.441) 4.673 2.008 ( 1.347 0.000 1.242) 1.832 2.029 ( 1.633 0.000 0.347) 1.670 2.035 ( 0.631 0.000 0.837) 1.048 2.058 ( -0.383 0.000 -1.170) 1.231 2.092 ( 1.336 0.000 -0.869) 1.594 2.100 ( -3.817 0.000 0.854) 3.911 2.111 ( 0.577 0.000 -2.153) 2.229 2.118 ( -2.274 0.000 -0.627) 2.359 2.127 ( -4.381 0.000 0.700) 4.437 2.151 ( -1.883 0.000 -1.233) 2.251 2.194 ( 1.681 0.000 2.788) 3.256 2.236 ( -2.290 0.000 3.411) 4.109 2.259 ( 3.317 0.000 -2.991) 4.466 2.306 ( -0.966 0.000 -3.074) 3.223 2.331 ( 1.463 0.000 0.324) 1.498 2.341 ( 0.423 0.000 -0.514) 0.666 2.347 ( 1.157 0.000 -1.399) 1.816 2.360 ( -0.214 0.000 -2.399) 2.409 2.452 ( 0.949 0.000 -0.069) 0.951 2.456 ( 2.190 0.000 0.428) 2.232 2.458 ( 1.655 0.000 0.676) 1.788 2.471 ( 1.073 0.000 -0.262) 1.105 2.507 ( -0.274 0.000 1.561) 1.585 2.510 ( -2.392 0.000 0.221) 2.402 2.512 ( -2.493 0.000 0.363) 2.519 2.521 ( -0.923 0.000 1.199) 1.513 2.530 ( 4.053 0.000 0.462) 4.079 2.533 ( 2.291 0.000 1.012) 2.504 2.579 ( -1.881 0.000 -0.834) 2.058 2.593 ( -2.738 0.000 -1.452) 3.099 2.649 ( 1.107 0.000 0.964) 1.468 2.650 ( 1.442 0.000 -0.395) 1.495 2.680 ( -2.634 0.000 1.221) 2.903 2.692 ( -1.788 0.000 0.049) 1.789 2.732 ( 5.400 0.000 2.345) 5.887 2.738 ( 3.710 0.000 2.453) 4.448 2.772 ( 0.554 0.000 1.222) 1.342 2.779 ( -0.243 0.000 2.916) 2.926 2.807 ( 1.621 0.000 -1.999) 2.574 2.820 ( -0.600 0.000 0.323) 0.681 2.824 ( 2.967 0.000 -1.115) 3.170 2.837 ( 1.029 0.000 -1.246) 1.616 2.864 ( 2.550 0.000 -0.320) 2.570 2.883 ( 3.020 0.000 -0.412) 3.048 2.895 ( 1.412 0.000 -0.541) 1.512 2.905 ( 0.724 0.000 -0.339) 0.800 2.913 ( -3.262 0.000 -0.586) 3.314 2.927 ( -0.468 0.000 -1.385) 1.462 2.969 ( -5.756 0.000 -0.094) 5.757 2.970 ( -3.883 0.000 0.144) 3.885 3.007 ( 2.558 0.000 2.452) 3.543 3.037 ( 1.599 0.000 0.332) 1.634 3.047 ( 4.562 0.000 0.238) 4.568 3.055 ( 2.289 0.000 -0.689) 2.390 3.063 ( -2.467 0.000 1.096) 2.700 3.066 ( -0.879 0.000 1.268) 1.543 3.080 ( 0.429 0.000 -0.250) 0.497 3.100 ( 1.299 0.000 0.013) 1.299 3.101 ( -1.903 0.000 0.105) 1.906 3.109 ( -1.786 0.000 -0.329) 1.816 3.150 ( -4.556 0.000 1.533) 4.807 3.157 ( -2.905 0.000 2.381) 3.756 3.172 ( 0.064 0.000 1.629) 1.631 3.199 ( -1.882 0.000 0.533) 1.956 3.205 ( -0.258 0.000 -1.946) 1.963 3.233 ( -2.535 0.000 -1.165) 2.790 3.245 ( -0.716 0.000 -1.265) 1.454 3.262 ( 2.967 0.000 -1.652) 3.396 3.279 ( -3.246 0.000 0.422) 3.274 3.283 ( -1.464 0.000 0.694) 1.621 3.291 ( -1.007 0.000 0.163) 1.020 3.300 ( -3.219 0.000 0.870) 3.334 3.321 ( -0.936 0.000 -3.216) 3.349 3.348 ( -4.142 0.000 -3.435) 5.381 3.397 ( 2.059 0.000 0.735) 2.186 3.406 ( 1.313 0.000 1.491) 1.987 3.435 ( 1.844 0.000 -1.227) 2.215 3.435 ( 0.245 0.000 -0.178) 0.303 3.445 ( 1.718 0.000 -1.606) 2.352 3.451 ( -2.578 0.000 1.264) 2.871 3.465 ( 2.411 0.000 0.299) 2.430 3.479 ( -0.360 0.000 -0.645) 0.739 3.488 ( -2.782 0.000 1.869) 3.352 3.499 ( -0.371 0.000 2.022) 2.056 3.518 ( 1.626 0.000 1.292) 2.077 3.534 ( 0.260 0.000 0.096) 0.277 3.554 ( 0.995 0.000 0.551) 1.137 3.569 ( 0.376 0.000 -1.169) 1.228 3.579 ( 0.029 0.000 -1.015) 1.015 3.582 ( -2.337 0.000 -1.213) 2.633 3.605 ( -1.440 0.000 -3.361) 3.656 3.615 ( 0.919 0.000 -1.955) 2.160 3.623 ( -1.251 0.000 0.437) 1.325 3.636 ( -1.229 0.000 0.016) 1.229 3.665 ( 1.175 0.000 3.170) 3.381 3.691 ( -2.166 0.000 2.808) 3.546 3.729 ( 1.857 0.000 -2.159) 2.848 3.738 ( 0.979 0.000 -0.726) 1.219 3.765 ( 2.375 0.000 0.628) 2.456 3.770 ( 1.517 0.000 -1.377) 2.049 3.783 ( 0.622 0.000 1.647) 1.760 3.802 ( -0.498 0.000 0.062) 0.501 3.813 ( 1.642 0.000 0.467) 1.707 3.831 ( 1.983 0.000 -0.609) 2.074 3.844 ( -1.071 0.000 1.144) 1.567 3.851 ( -0.284 0.000 0.240) 0.372 3.881 ( 3.726 0.000 -0.146) 3.729 3.904 ( 1.607 0.000 -1.490) 2.192 3.914 ( 0.310 0.000 2.123) 2.146 3.920 ( 2.037 0.000 1.334) 2.435 3.939 ( -0.431 0.000 -0.693) 0.816 3.949 ( 0.330 0.000 -1.623) 1.656 3.957 ( 0.613 0.000 -0.859) 1.055 3.964 ( 0.561 0.000 -1.363) 1.474 3.971 ( 0.170 0.000 0.190) 0.255 3.983 ( -1.788 0.000 -0.534) 1.866 3.984 ( -3.089 0.000 0.024) 3.089 3.996 ( -0.818 0.000 -1.083) 1.357 4.033 ( 1.081 0.000 1.090) 1.535 4.045 ( -0.557 0.000 -0.020) 0.557 4.049 ( -1.860 0.000 0.725) 1.997 4.061 ( -2.259 0.000 -0.936) 2.445 4.153 ( 1.954 0.000 1.573) 2.508 4.182 ( -0.948 0.000 0.686) 1.170 4.190 ( 0.959 0.000 -1.627) 1.889 4.207 ( -0.789 0.000 -0.757) 1.093 4.271 ( 4.177 0.000 1.255) 4.362 4.273 ( 3.130 0.000 0.374) 3.153 4.293 ( 0.735 0.000 0.631) 0.969 4.299 ( 0.700 0.000 0.249) 0.743 4.309 ( -0.225 0.000 -0.730) 0.764 4.339 ( 3.273 0.000 -2.309) 4.006 4.365 ( -5.046 0.000 3.780) 6.305 4.387 ( -1.068 0.000 2.547) 2.762 4.487 ( -0.202 0.000 -0.400) 0.448 4.496 ( 0.798 0.000 -1.626) 1.811 4.513 ( -0.361 0.000 -0.013) 0.362 4.517 ( -3.192 0.000 -0.869) 3.308 4.592 ( 0.063 0.000 1.372) 1.374 4.598 ( -0.317 0.000 1.520) 1.552 4.601 ( 1.020 0.000 0.514) 1.143 4.603 ( 0.939 0.000 1.092) 1.440 4.665 ( 0.835 0.000 1.114) 1.392 4.679 ( -0.777 0.000 2.064) 2.206 4.727 ( 2.030 0.000 -4.593) 5.022 4.752 ( -0.333 0.000 -4.012) 4.025 4.842 ( 4.511 0.000 1.570) 4.776 4.871 ( 4.591 0.000 -1.181) 4.740 4.947 ( -6.386 0.000 0.408) 6.399 4.947 ( -2.764 0.000 0.399) 2.792 5.067 ( 5.104 0.000 0.584) 5.138 5.095 ( 2.333 0.000 -2.133) 3.161 5.147 ( -2.872 0.000 -0.217) 2.881 5.148 ( -1.172 0.000 -0.365) 1.228 5.170 ( -0.986 0.000 2.059) 2.283 5.204 ( -2.857 0.000 0.845) 2.979 5.208 ( -0.728 0.000 -1.246) 1.443 5.217 ( -1.072 0.000 -0.456) 1.165 5.441 ( 4.208 0.000 0.347) 4.222 5.452 ( 2.355 0.000 -0.580) 2.426 5.508 ( -3.525 0.000 0.331) 3.540 5.525 ( -4.724 0.000 -1.118) 4.854 5.803 ( 1.111 0.000 0.493) 1.216 5.810 ( 1.163 0.000 -0.264) 1.192 5.812 ( 0.109 0.000 0.233) 0.257 5.825 ( -0.376 0.000 -0.858) 0.937 10.011 ( 3.154 0.000 -0.247) 3.164 10.013 ( 2.499 0.000 -0.303) 2.517 10.056 ( -2.050 0.000 0.320) 2.075 10.064 ( -2.398 0.000 -0.362) 2.425 11.676 ( 6.842 0.000 1.187) 6.944 11.718 ( 6.827 0.000 -2.932) 7.430 11.788 ( -5.420 0.000 1.688) 5.677 11.837 ( -6.409 0.000 -3.068) 7.105 12.839 ( 7.375 0.000 3.622) 8.217 12.935 ( 6.930 0.000 -5.836) 9.060 12.964 ( -6.403 0.000 3.800) 7.446 13.041 ( -4.684 0.000 -3.365) 5.768 13.244 ( 1.746 0.000 6.623) 6.849 13.280 ( -2.255 0.000 8.366) 8.665 13.391 ( 4.281 0.000 -7.732) 8.839 13.443 ( -0.834 0.000 -7.085) 7.134 14.019 ( 0.109 0.000 5.133) 5.134 14.070 ( 1.566 0.000 1.267) 2.014 14.104 ( -9.324 0.000 3.224) 9.866 14.164 ( -7.534 0.000 -3.090) 8.143 14.518 ( 4.327 0.000 1.307) 4.520 14.539 ( 5.556 0.000 -0.709) 5.601 14.601 ( -4.631 0.000 2.275) 5.159 14.644 ( -5.671 0.000 -1.684) 5.915 ======================= Grid point 30 (13/18) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 0.000 7.057 13.619) 15.338 0.504 ( 0.000 8.344 11.274) 14.026 0.685 ( 0.000 3.668 -5.595) 6.690 0.722 ( 0.000 5.424 -10.576) 11.885 0.757 ( 0.000 5.396 3.042) 6.195 0.800 ( 0.000 12.258 17.238) 21.151 0.886 ( 0.000 1.583 -9.499) 9.630 1.011 ( 0.000 -4.891 2.789) 5.630 1.040 ( 0.000 1.508 -3.238) 3.572 1.050 ( 0.000 -0.993 3.869) 3.994 1.067 ( 0.000 -1.063 -0.279) 1.099 1.104 ( 0.000 -1.560 -2.364) 2.832 1.268 ( 0.000 -2.409 -1.557) 2.869 1.285 ( 0.000 -4.712 2.128) 5.170 1.302 ( 0.000 -4.593 1.105) 4.724 1.330 ( 0.000 -1.270 -2.736) 3.016 1.330 ( 0.000 1.306 -0.568) 1.424 1.339 ( 0.000 4.723 -0.698) 4.775 1.356 ( 0.000 -1.022 -1.477) 1.797 1.383 ( 0.000 1.681 -6.386) 6.604 1.429 ( 0.000 -0.288 1.812) 1.835 1.438 ( 0.000 -2.929 6.901) 7.497 1.446 ( 0.000 -0.040 -0.147) 0.152 1.478 ( 0.000 1.499 4.188) 4.448 1.500 ( 0.000 2.210 1.243) 2.536 1.513 ( 0.000 0.921 -1.553) 1.805 1.556 ( 0.000 1.778 -2.829) 3.341 1.583 ( 0.000 1.204 -0.784) 1.437 1.605 ( 0.000 0.178 0.728) 0.749 1.616 ( 0.000 1.559 4.679) 4.932 1.632 ( 0.000 5.713 -0.635) 5.748 1.649 ( 0.000 2.498 -3.747) 4.504 1.656 ( 0.000 1.980 -3.555) 4.069 1.691 ( 0.000 -1.902 1.760) 2.591 1.711 ( 0.000 0.022 0.059) 0.063 1.726 ( 0.000 -2.288 0.089) 2.290 1.753 ( 0.000 -2.119 0.284) 2.138 1.766 ( 0.000 -2.009 -1.376) 2.435 1.789 ( 0.000 -1.290 -3.367) 3.605 1.792 ( 0.000 -1.719 -3.210) 3.641 1.815 ( 0.000 1.665 1.086) 1.988 1.831 ( 0.000 3.187 -0.237) 3.196 1.859 ( 0.000 -0.937 -0.104) 0.942 1.873 ( 0.000 -3.231 -1.333) 3.495 1.893 ( 0.000 -0.155 0.868) 0.882 1.908 ( 0.000 0.606 -0.425) 0.740 1.914 ( 0.000 0.664 0.540) 0.856 1.935 ( 0.000 0.120 -1.831) 1.835 1.952 ( 0.000 0.501 1.645) 1.719 1.990 ( 0.000 -0.449 1.879) 1.932 2.010 ( 0.000 -0.365 -0.651) 0.746 2.012 ( 0.000 -1.265 0.475) 1.351 2.036 ( 0.000 3.110 -0.749) 3.199 2.063 ( 0.000 2.431 -1.168) 2.697 2.101 ( 0.000 -0.047 0.681) 0.682 2.123 ( 0.000 0.604 -2.141) 2.225 2.133 ( 0.000 2.043 0.798) 2.193 2.145 ( 0.000 -0.223 -1.249) 1.269 2.159 ( 0.000 2.090 -1.038) 2.334 2.180 ( 0.000 0.964 -4.088) 4.200 2.203 ( 0.000 -1.701 1.492) 2.262 2.241 ( 0.000 -1.690 0.562) 1.781 2.254 ( 0.000 -0.715 -2.906) 2.992 2.267 ( 0.000 -0.856 -2.168) 2.331 2.299 ( 0.000 -1.122 0.560) 1.255 2.315 ( 0.000 -0.928 -0.960) 1.336 2.363 ( 0.000 -1.003 0.512) 1.126 2.373 ( 0.000 2.625 2.160) 3.399 2.392 ( 0.000 -1.598 -1.780) 2.392 2.420 ( 0.000 0.349 1.855) 1.887 2.423 ( 0.000 1.201 -2.428) 2.709 2.436 ( 0.000 1.496 -0.479) 1.570 2.450 ( 0.000 -0.979 2.200) 2.408 2.476 ( 0.000 0.397 1.467) 1.520 2.479 ( 0.000 0.589 0.185) 0.618 2.494 ( 0.000 -1.039 -1.710) 2.001 2.559 ( 0.000 -2.972 0.436) 3.004 2.579 ( 0.000 -1.714 2.328) 2.891 2.587 ( 0.000 -1.654 -1.002) 1.934 2.609 ( 0.000 -1.883 1.777) 2.589 2.611 ( 0.000 -1.892 -0.440) 1.943 2.638 ( 0.000 -1.718 -0.397) 1.763 2.639 ( 0.000 -1.680 1.963) 2.584 2.651 ( 0.000 -0.739 3.179) 3.264 2.667 ( 0.000 -1.070 2.482) 2.703 2.687 ( 0.000 -3.420 -0.831) 3.519 2.701 ( 0.000 0.083 -0.873) 0.877 2.741 ( 0.000 -2.780 -2.849) 3.981 2.775 ( 0.000 -0.628 1.567) 1.688 2.789 ( 0.000 -0.169 1.691) 1.700 2.810 ( 0.000 -1.118 5.450) 5.564 2.810 ( 0.000 0.422 -0.060) 0.426 2.835 ( 0.000 1.552 3.509) 3.837 2.850 ( 0.000 0.245 -3.323) 3.332 2.895 ( 0.000 -0.210 -1.456) 1.471 2.910 ( 0.000 0.010 -3.552) 3.552 2.936 ( 0.000 2.218 1.016) 2.439 2.947 ( 0.000 1.963 -0.212) 1.975 2.968 ( 0.000 -0.506 1.180) 1.284 2.986 ( 0.000 -0.794 2.115) 2.259 2.986 ( 0.000 2.294 -0.538) 2.356 3.022 ( 0.000 -3.050 2.264) 3.798 3.029 ( 0.000 -2.646 -1.397) 2.992 3.069 ( 0.000 -3.636 -1.583) 3.966 3.078 ( 0.000 2.725 2.114) 3.449 3.098 ( 0.000 -1.156 2.744) 2.978 3.112 ( 0.000 -1.335 -1.522) 2.024 3.135 ( 0.000 0.886 0.715) 1.139 3.139 ( 0.000 -0.860 -2.351) 2.503 3.145 ( 0.000 -1.814 0.792) 1.980 3.155 ( 0.000 0.500 -1.257) 1.353 3.184 ( 0.000 -1.554 -4.403) 4.669 3.186 ( 0.000 -1.153 -0.300) 1.192 3.201 ( 0.000 0.447 -1.583) 1.645 3.240 ( 0.000 -2.621 -0.639) 2.698 3.244 ( 0.000 -1.761 -0.750) 1.914 3.274 ( 0.000 1.769 0.815) 1.947 3.288 ( 0.000 1.609 -1.403) 2.135 3.301 ( 0.000 -2.202 1.195) 2.506 3.309 ( 0.000 1.115 -0.895) 1.430 3.322 ( 0.000 -0.423 -0.220) 0.477 3.338 ( 0.000 1.069 -1.372) 1.740 3.342 ( 0.000 -0.162 1.450) 1.459 3.385 ( 0.000 -0.235 1.598) 1.615 3.393 ( 0.000 1.790 2.320) 2.930 3.414 ( 0.000 0.951 -0.618) 1.134 3.440 ( 0.000 -1.484 0.679) 1.632 3.448 ( 0.000 0.082 1.081) 1.084 3.451 ( 0.000 -3.079 -1.502) 3.425 3.459 ( 0.000 -0.706 0.911) 1.153 3.476 ( 0.000 -0.280 0.912) 0.954 3.490 ( 0.000 0.022 0.756) 0.756 3.495 ( 0.000 0.123 -2.634) 2.637 3.511 ( 0.000 0.885 -0.957) 1.303 3.514 ( 0.000 -1.549 1.877) 2.433 3.516 ( 0.000 -0.716 4.769) 4.822 3.540 ( 0.000 0.158 -0.194) 0.250 3.553 ( 0.000 1.132 1.374) 1.780 3.560 ( 0.000 0.431 -0.538) 0.689 3.572 ( 0.000 -2.497 1.750) 3.049 3.582 ( 0.000 -2.593 -1.652) 3.074 3.609 ( 0.000 -2.706 -2.018) 3.376 3.617 ( 0.000 -1.099 -3.922) 4.073 3.649 ( 0.000 -0.053 -3.689) 3.689 3.681 ( 0.000 1.525 -0.010) 1.525 3.687 ( 0.000 1.446 -0.128) 1.452 3.715 ( 0.000 0.239 3.252) 3.261 3.736 ( 0.000 1.118 0.241) 1.144 3.740 ( 0.000 -0.066 -0.512) 0.516 3.742 ( 0.000 1.931 1.082) 2.214 3.755 ( 0.000 1.705 0.800) 1.883 3.782 ( 0.000 1.421 -0.366) 1.467 3.786 ( 0.000 4.763 -0.458) 4.785 3.815 ( 0.000 4.000 -2.236) 4.582 3.846 ( 0.000 -0.351 -0.551) 0.653 3.868 ( 0.000 0.111 -0.770) 0.778 3.877 ( 0.000 -0.547 1.298) 1.409 3.891 ( 0.000 -1.119 -0.677) 1.308 3.900 ( 0.000 0.076 -1.401) 1.403 3.906 ( 0.000 -0.157 -2.332) 2.337 3.916 ( 0.000 0.744 1.639) 1.800 3.942 ( 0.000 1.963 1.076) 2.239 3.949 ( 0.000 -0.149 -1.088) 1.098 3.962 ( 0.000 0.848 -0.300) 0.900 3.973 ( 0.000 3.124 -1.644) 3.530 3.981 ( 0.000 0.889 -1.721) 1.937 4.003 ( 0.000 -0.397 0.434) 0.588 4.019 ( 0.000 -0.832 -1.466) 1.686 4.033 ( 0.000 5.526 2.685) 6.144 4.096 ( 0.000 1.964 0.473) 2.020 4.112 ( 0.000 3.023 -1.624) 3.432 4.114 ( 0.000 -1.348 0.526) 1.447 4.124 ( 0.000 -1.216 0.010) 1.216 4.127 ( 0.000 -0.036 -0.605) 0.606 4.165 ( 0.000 1.257 2.573) 2.864 4.220 ( 0.000 0.647 -1.236) 1.395 4.226 ( 0.000 -1.585 2.202) 2.713 4.229 ( 0.000 -0.901 1.777) 1.992 4.254 ( 0.000 -0.271 0.263) 0.378 4.278 ( 0.000 -1.153 -1.120) 1.608 4.289 ( 0.000 1.269 1.941) 2.319 4.319 ( 0.000 0.745 -1.239) 1.446 4.373 ( 0.000 -1.627 1.738) 2.380 4.401 ( 0.000 -1.984 -1.252) 2.346 4.440 ( 0.000 0.882 2.189) 2.360 4.460 ( 0.000 -1.475 1.465) 2.079 4.490 ( 0.000 -0.726 -1.614) 1.770 4.497 ( 0.000 0.450 -2.596) 2.635 4.545 ( 0.000 -2.629 4.633) 5.326 4.563 ( 0.000 0.260 1.959) 1.976 4.599 ( 0.000 0.130 -1.423) 1.429 4.613 ( 0.000 -2.620 -2.557) 3.661 4.714 ( 0.000 0.910 0.391) 0.990 4.724 ( 0.000 1.639 -0.393) 1.686 4.790 ( 0.000 -0.093 0.171) 0.195 4.797 ( 0.000 1.028 -0.401) 1.103 4.841 ( 0.000 4.815 3.687) 6.064 4.866 ( 0.000 -2.053 1.515) 2.552 4.880 ( 0.000 -1.572 0.125) 1.577 4.944 ( 0.000 4.033 -6.408) 7.571 4.977 ( 0.000 -1.785 5.083) 5.387 5.069 ( 0.000 -2.997 -3.426) 4.552 5.104 ( 0.000 -1.383 0.670) 1.537 5.120 ( 0.000 -1.811 -0.687) 1.937 5.224 ( 0.000 -0.553 1.873) 1.953 5.246 ( 0.000 -1.157 1.038) 1.555 5.247 ( 0.000 1.024 -0.683) 1.230 5.271 ( 0.000 -0.537 -1.204) 1.318 5.393 ( 0.000 2.680 3.104) 4.101 5.454 ( 0.000 2.764 -2.404) 3.663 5.578 ( 0.000 -3.013 1.242) 3.259 5.609 ( 0.000 -2.058 -1.597) 2.604 5.751 ( 0.000 0.866 2.673) 2.810 5.778 ( 0.000 -0.179 0.480) 0.512 5.789 ( 0.000 -0.257 -0.574) 0.629 5.801 ( 0.000 -0.980 -2.062) 2.283 9.965 ( 0.000 1.566 0.562) 1.664 9.980 ( 0.000 1.285 -0.826) 1.528 10.063 ( 0.000 -2.010 0.409) 2.051 10.074 ( 0.000 -2.092 -0.616) 2.181 11.526 ( 0.000 4.200 0.692) 4.256 11.534 ( 0.000 5.633 0.150) 5.635 11.777 ( 0.000 -6.574 9.163) 11.278 11.910 ( 0.000 -8.210 -3.591) 8.961 12.692 ( 0.000 4.098 1.164) 4.261 12.746 ( 0.000 5.982 -4.168) 7.290 12.948 ( 0.000 -6.832 5.110) 8.531 13.133 ( 0.000 -8.921 -12.723) 15.539 13.151 ( 0.000 3.253 6.352) 7.137 13.270 ( 0.000 1.137 -5.162) 5.286 13.312 ( 0.000 -1.470 4.040) 4.299 13.397 ( 0.000 -4.403 -4.644) 6.399 14.156 ( 0.000 3.707 8.738) 9.491 14.276 ( 0.000 -2.652 15.234) 15.463 14.340 ( 0.000 4.795 -8.778) 10.002 14.439 ( 0.000 2.064 -3.131) 3.750 14.562 ( 0.000 7.445 6.007) 9.566 14.698 ( 0.000 -0.599 4.013) 4.058 14.769 ( 0.000 0.822 -2.906) 3.020 14.817 ( 0.000 3.792 -18.626) 19.008 ======================= Grid point 31 (14/18) ======================= q-point: ( 0.20 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 7.300 6.536 8.687) 13.095 0.634 ( 10.776 8.481 7.897) 15.825 0.744 ( 3.905 2.650 -4.352) 6.420 0.751 ( 3.324 4.126 -6.226) 8.175 0.771 ( 4.028 5.202 -0.358) 6.589 0.873 ( 0.537 2.626 -8.851) 9.248 0.945 ( 10.201 0.659 11.592) 15.456 1.004 ( 4.409 1.405 4.600) 6.525 1.037 ( -1.153 -5.199 -0.477) 5.347 1.095 ( 4.484 3.010 -1.013) 5.495 1.122 ( 3.792 0.494 1.729) 4.197 1.157 ( 4.064 -0.452 -0.096) 4.090 1.211 ( -6.223 -1.931 0.302) 6.523 1.247 ( -6.594 -0.546 -2.631) 7.120 1.274 ( -2.295 -1.954 0.263) 3.025 1.280 ( -1.766 -0.455 -0.701) 1.954 1.320 ( -1.264 -0.261 -0.345) 1.336 1.333 ( -2.607 0.287 -0.899) 2.773 1.348 ( -1.259 0.348 -0.399) 1.366 1.371 ( -5.952 0.530 1.696) 6.212 1.379 ( -2.060 0.767 -0.225) 2.210 1.390 ( -2.331 0.615 0.876) 2.565 1.437 ( -4.768 1.329 -0.590) 4.985 1.443 ( -2.964 0.041 2.795) 4.074 1.461 ( 1.608 1.547 0.253) 2.246 1.519 ( -0.076 0.826 0.253) 0.867 1.528 ( -2.191 1.108 -3.450) 4.235 1.548 ( -2.246 1.000 -2.260) 3.340 1.591 ( -0.212 0.451 1.941) 2.004 1.610 ( -2.349 3.050 -0.459) 3.877 1.621 ( 0.452 1.290 1.157) 1.791 1.628 ( -1.501 0.844 2.690) 3.194 1.650 ( -1.779 -0.420 0.643) 1.938 1.675 ( -3.121 0.861 -3.686) 4.906 1.727 ( 3.058 -2.686 -1.066) 4.207 1.738 ( -0.637 -1.073 -0.636) 1.401 1.749 ( 1.707 -1.441 -0.135) 2.239 1.757 ( 1.023 0.640 0.215) 1.226 1.779 ( -1.102 0.715 -0.604) 1.446 1.796 ( -0.481 -1.061 -1.446) 1.857 1.821 ( 0.589 -0.835 -1.238) 1.606 1.833 ( -0.922 0.618 -1.562) 1.916 1.842 ( 1.695 -1.522 0.873) 2.439 1.875 ( 1.364 -1.259 -1.682) 2.505 1.924 ( -0.821 1.029 0.551) 1.427 1.933 ( 0.828 1.432 0.298) 1.680 1.941 ( 1.041 0.061 -0.285) 1.081 1.955 ( 2.839 0.890 0.462) 3.011 1.982 ( 2.677 -0.267 1.854) 3.268 1.992 ( 0.782 -0.341 0.775) 1.152 2.010 ( -0.541 0.187 1.203) 1.332 2.028 ( 0.492 -1.059 -1.727) 2.085 2.041 ( 1.191 1.247 -2.533) 3.065 2.050 ( -0.475 0.699 -0.668) 1.077 2.081 ( -2.903 1.981 -0.215) 3.521 2.092 ( -2.835 1.805 -0.397) 3.385 2.124 ( -0.108 0.058 -0.413) 0.431 2.147 ( 0.119 -0.838 1.694) 1.894 2.153 ( 0.739 -0.135 -1.903) 2.045 2.184 ( -1.081 -0.458 -0.933) 1.500 2.207 ( -0.696 -1.050 1.635) 2.064 2.235 ( -3.173 0.408 0.210) 3.206 2.257 ( 0.027 0.806 -1.768) 1.943 2.272 ( 0.872 -1.110 -0.481) 1.491 2.283 ( -0.447 -1.728 -1.572) 2.379 2.294 ( 1.481 -1.001 -1.998) 2.681 2.346 ( -0.461 0.082 0.249) 0.531 2.365 ( -1.101 -1.103 -1.212) 1.974 2.417 ( 1.906 -1.433 -0.485) 2.433 2.421 ( 0.394 0.060 -1.008) 1.084 2.433 ( -0.223 0.263 0.733) 0.810 2.466 ( 0.456 1.327 -1.159) 1.820 2.480 ( 1.397 -1.630 1.850) 2.834 2.493 ( 0.954 0.556 1.902) 2.199 2.521 ( 0.392 -1.020 0.982) 1.470 2.542 ( 3.985 2.186 1.883) 4.920 2.556 ( 0.828 -0.814 -1.109) 1.605 2.567 ( 4.463 2.563 -0.367) 5.160 2.597 ( -1.998 0.460 2.343) 3.113 2.603 ( 1.091 -2.988 0.770) 3.273 2.621 ( 1.066 -1.093 0.367) 1.571 2.626 ( -0.257 -1.871 -0.496) 1.953 2.631 ( -0.247 -1.901 0.169) 1.925 2.647 ( 0.932 0.089 -1.379) 1.667 2.679 ( -0.625 -2.190 0.583) 2.351 2.687 ( 1.876 -1.682 0.873) 2.666 2.718 ( 3.696 -0.484 0.464) 3.757 2.730 ( 1.494 -3.153 0.352) 3.507 2.763 ( -0.757 0.315 0.918) 1.231 2.792 ( -0.582 0.475 1.034) 1.279 2.824 ( 0.757 -1.667 2.214) 2.874 2.833 ( 1.073 0.725 1.118) 1.711 2.838 ( 2.271 -0.513 -0.769) 2.452 2.868 ( 2.056 0.596 0.615) 2.227 2.886 ( -1.321 -0.664 -1.238) 1.929 2.907 ( -0.826 -0.184 -1.058) 1.354 2.930 ( -0.738 0.495 0.739) 1.156 2.943 ( -0.761 -0.034 0.241) 0.799 2.962 ( -0.286 -0.957 1.418) 1.734 2.986 ( 0.723 0.183 1.124) 1.349 2.995 ( -0.205 2.384 0.536) 2.452 3.010 ( -1.000 -2.093 0.256) 2.334 3.034 ( -1.023 -2.322 -0.410) 2.570 3.036 ( -1.136 -2.117 -0.313) 2.423 3.068 ( -0.596 0.102 2.002) 2.091 3.076 ( -2.578 -0.514 -0.175) 2.635 3.094 ( -1.401 -0.878 1.841) 2.474 3.109 ( -2.192 -0.718 -0.318) 2.328 3.133 ( -1.333 2.187 -2.835) 3.820 3.156 ( 0.121 -0.880 0.676) 1.116 3.160 ( 0.061 -1.525 -0.874) 1.758 3.168 ( -1.353 0.605 -0.614) 1.605 3.187 ( -0.035 -1.570 -1.881) 2.450 3.191 ( 0.079 -0.418 -2.399) 2.436 3.227 ( -0.694 -0.523 -1.221) 1.499 3.233 ( -0.992 -2.015 -1.267) 2.578 3.256 ( -3.752 -0.106 0.475) 3.783 3.271 ( -1.363 -0.188 -0.695) 1.541 3.296 ( -0.395 -0.909 1.875) 2.121 3.317 ( -0.481 -2.187 1.232) 2.556 3.322 ( -2.039 -0.355 1.250) 2.418 3.348 ( -0.816 0.474 -0.282) 0.985 3.370 ( 2.590 -0.269 0.365) 2.630 3.383 ( 0.626 1.091 1.814) 2.208 3.396 ( -0.358 1.542 1.885) 2.461 3.408 ( 0.230 -1.785 -0.391) 1.842 3.411 ( -1.872 0.593 -0.796) 2.119 3.427 ( -1.238 -1.091 0.763) 1.818 3.433 ( -3.952 -0.362 -0.758) 4.041 3.448 ( -0.471 0.142 0.056) 0.495 3.471 ( -2.217 -0.150 -1.078) 2.469 3.479 ( 1.998 0.131 -1.234) 2.352 3.497 ( 1.471 -0.993 0.241) 1.791 3.507 ( -0.670 0.573 0.146) 0.893 3.515 ( 0.258 0.030 0.681) 0.729 3.534 ( 1.823 0.587 -0.069) 1.916 3.539 ( -0.320 0.674 1.121) 1.347 3.560 ( -1.483 0.634 1.307) 2.076 3.578 ( 1.590 -0.579 -1.646) 2.360 3.595 ( 0.215 -1.042 -1.320) 1.695 3.600 ( 1.180 -0.807 -0.462) 1.502 3.615 ( 0.958 0.851 0.012) 1.281 3.640 ( 2.194 -0.881 0.910) 2.533 3.658 ( -1.169 -0.102 -1.080) 1.595 3.673 ( -1.115 0.730 -0.580) 1.454 3.677 ( 1.758 -0.233 -0.807) 1.948 3.694 ( -0.193 0.547 1.092) 1.237 3.719 ( 0.405 -0.174 -0.252) 0.508 3.755 ( 0.074 1.017 -0.323) 1.069 3.758 ( 0.182 1.352 -0.915) 1.643 3.773 ( 1.656 0.968 1.062) 2.192 3.787 ( -1.239 1.802 -0.282) 2.205 3.806 ( 0.201 -0.374 -0.031) 0.426 3.810 ( 2.755 1.912 -0.947) 3.485 3.845 ( 0.552 0.042 -0.198) 0.588 3.858 ( -0.656 0.605 -1.384) 1.647 3.873 ( 1.965 1.135 -0.503) 2.325 3.894 ( -0.224 0.641 1.036) 1.239 3.898 ( 0.361 -0.217 -2.047) 2.090 3.903 ( -1.152 0.761 -0.229) 1.400 3.913 ( 0.584 0.223 -0.257) 0.676 3.936 ( 1.236 0.152 -0.320) 1.286 3.946 ( -0.487 -0.253 -0.809) 0.978 3.957 ( 0.285 -0.049 -1.751) 1.775 3.996 ( 0.981 0.421 -0.189) 1.084 4.004 ( 0.030 -0.220 0.311) 0.382 4.011 ( 0.297 0.981 0.205) 1.045 4.022 ( -0.017 1.623 -0.284) 1.648 4.047 ( 1.093 2.489 1.772) 3.245 4.074 ( -1.575 -0.404 1.744) 2.385 4.087 ( -1.621 1.615 -0.316) 2.310 4.102 ( -1.490 0.252 -1.181) 1.918 4.130 ( 0.299 -0.153 1.315) 1.357 4.159 ( 0.863 -0.614 -0.497) 1.170 4.182 ( 1.266 0.277 0.946) 1.604 4.213 ( -2.252 -0.591 1.196) 2.618 4.216 ( 1.518 -0.422 1.563) 2.220 4.233 ( 1.086 1.225 -2.298) 2.821 4.267 ( 1.095 -0.814 1.533) 2.052 4.283 ( 2.057 0.443 -0.125) 2.108 4.295 ( 0.589 0.403 -0.453) 0.846 4.315 ( 0.549 0.966 -2.487) 2.724 4.371 ( -0.562 -2.173 4.420) 4.957 4.417 ( -0.702 -2.810 0.684) 2.976 4.470 ( 0.979 -0.280 0.642) 1.204 4.493 ( 2.728 -1.923 -0.477) 3.371 4.495 ( 0.614 -0.032 0.196) 0.645 4.510 ( 2.351 -0.037 -0.937) 2.531 4.546 ( 0.814 -0.285 2.336) 2.490 4.567 ( 1.165 0.408 2.425) 2.721 4.590 ( -0.528 -0.061 -0.434) 0.686 4.621 ( 0.160 -0.776 -2.440) 2.566 4.705 ( -0.789 1.053 0.378) 1.369 4.726 ( -0.307 1.796 -0.322) 1.850 4.738 ( -2.773 1.454 -0.525) 3.175 4.776 ( -2.148 1.201 -2.929) 3.826 4.813 ( -0.261 1.570 1.443) 2.149 4.836 ( -0.117 1.980 -0.295) 2.005 4.948 ( 2.576 -2.960 2.507) 4.657 4.974 ( 0.284 -0.751 3.160) 3.261 5.018 ( 1.610 -1.670 -4.425) 4.996 5.036 ( -0.042 0.069 -2.660) 2.661 5.119 ( 1.363 -1.210 1.277) 2.225 5.141 ( 1.625 -1.991 -0.800) 2.692 5.215 ( -1.582 -1.114 1.465) 2.427 5.221 ( -2.321 -0.795 1.056) 2.671 5.229 ( -1.758 0.575 -0.159) 1.856 5.249 ( -2.307 -0.296 -1.214) 2.623 5.416 ( 2.467 2.846 2.364) 4.447 5.463 ( 1.014 3.200 -1.916) 3.865 5.564 ( -1.458 -1.300 0.981) 2.186 5.594 ( -1.785 -0.882 -1.621) 2.568 5.761 ( 1.013 -0.425 1.574) 1.919 5.782 ( 0.151 -0.646 -0.176) 0.686 5.788 ( 0.291 -0.849 0.109) 0.904 5.807 ( 0.244 -1.184 -1.312) 1.784 9.981 ( 1.853 1.666 0.278) 2.507 9.992 ( 1.372 1.410 -0.680) 2.081 10.068 ( 0.146 -1.382 0.309) 1.424 10.076 ( -0.076 -1.580 -0.387) 1.628 11.567 ( 4.025 2.008 0.816) 4.572 11.589 ( 4.929 2.036 -1.660) 5.586 11.770 ( -1.005 -5.958 5.993) 8.510 11.868 ( -4.259 -6.984 -3.420) 8.867 12.746 ( 5.356 3.239 1.909) 6.544 12.804 ( 5.590 3.077 -3.347) 7.205 12.956 ( 0.531 -5.526 4.551) 7.178 13.105 ( -3.172 -5.466 -8.618) 10.687 13.161 ( 1.080 1.476 5.672) 5.959 13.278 ( 1.532 -2.188 -5.470) 6.087 13.299 ( -1.800 -1.285 4.301) 4.836 13.400 ( -0.077 -4.823 -5.613) 7.401 14.133 ( -1.475 5.404 7.516) 9.374 14.244 ( -3.270 3.813 9.069) 10.367 14.305 ( -3.976 3.718 -2.056) 5.819 14.454 ( 0.541 1.678 -4.207) 4.562 14.524 ( -2.138 6.743 1.733) 7.283 14.612 ( -15.833 8.570 -7.630) 19.554 14.667 ( -3.211 -0.777 3.348) 4.704 14.728 ( -4.306 -0.257 -2.438) 4.955 ======================= Grid point 32 (15/18) ======================= q-point: ( 0.40 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 9.951 5.622 2.277) 11.654 0.805 ( 3.560 3.361 -5.238) 7.169 0.808 ( 6.027 7.471 3.210) 10.121 0.826 ( 1.215 3.935 0.218) 4.124 0.857 ( 6.719 4.099 0.883) 7.920 0.927 ( 3.233 0.351 -2.658) 4.200 0.978 ( -2.924 -3.246 0.161) 4.371 0.996 ( -4.413 -3.629 -0.776) 5.766 1.083 ( -3.032 1.593 1.694) 3.821 1.094 ( -2.686 1.126 0.052) 2.913 1.147 ( -1.864 2.666 -1.699) 3.670 1.163 ( -2.019 2.506 -1.526) 3.562 1.187 ( 0.383 -1.998 0.400) 2.073 1.212 ( 1.480 -1.652 3.224) 3.913 1.237 ( -0.002 -0.765 -1.641) 1.810 1.249 ( -4.137 -0.740 -0.204) 4.208 1.267 ( -1.832 0.698 -0.703) 2.083 1.288 ( -0.401 0.316 -0.050) 0.513 1.311 ( -2.293 -1.408 -2.453) 3.641 1.314 ( 0.161 -1.036 -1.593) 1.907 1.355 ( 4.941 2.787 0.895) 5.743 1.357 ( 2.564 1.727 0.722) 3.175 1.411 ( 0.844 1.010 3.151) 3.415 1.435 ( -1.920 0.850 2.259) 3.084 1.464 ( -0.787 1.451 3.790) 4.134 1.489 ( 0.001 0.127 1.903) 1.907 1.519 ( -0.455 1.212 -0.210) 1.311 1.527 ( -1.382 1.488 0.033) 2.031 1.553 ( -3.277 0.877 -1.936) 3.906 1.581 ( 0.986 1.160 -1.497) 2.135 1.599 ( -1.126 2.393 0.657) 2.725 1.628 ( -0.005 0.917 -0.692) 1.149 1.646 ( 2.056 0.672 1.746) 2.780 1.674 ( 1.033 -1.505 0.105) 1.829 1.709 ( -1.003 -1.410 -1.527) 2.308 1.732 ( -2.594 -2.085 -1.766) 3.768 1.777 ( 0.548 -0.411 0.778) 1.036 1.785 ( 1.490 -0.243 0.233) 1.528 1.797 ( 1.511 -0.326 -0.776) 1.730 1.812 ( 1.563 -0.863 0.138) 1.791 1.824 ( -0.083 0.674 -1.274) 1.443 1.835 ( 0.739 -0.363 -1.759) 1.942 1.843 ( -2.135 -0.850 1.309) 2.645 1.888 ( -2.335 0.047 -1.951) 3.043 1.911 ( 1.482 1.697 1.277) 2.590 1.934 ( 1.613 0.186 -0.515) 1.703 1.946 ( 0.522 -0.369 1.778) 1.890 1.961 ( -2.010 0.724 1.301) 2.501 1.986 ( -2.143 -0.460 -0.386) 2.225 1.991 ( -3.624 -1.609 -0.356) 3.981 1.996 ( -1.406 2.085 -0.401) 2.546 2.008 ( -1.390 0.179 -0.644) 1.542 2.041 ( 2.156 1.288 -0.009) 2.512 2.059 ( 2.920 0.058 2.091) 3.592 2.074 ( 2.034 0.318 -2.118) 2.954 2.105 ( 1.319 -0.946 -2.226) 2.755 2.124 ( -0.443 0.299 0.870) 1.021 2.132 ( -2.516 1.262 1.065) 3.009 2.143 ( -1.889 1.317 -0.038) 2.303 2.153 ( -1.266 -0.063 -0.330) 1.310 2.184 ( -0.227 -0.366 1.480) 1.541 2.207 ( -0.630 -2.432 2.087) 3.266 2.231 ( -0.012 -2.028 -1.017) 2.269 2.268 ( -1.994 -2.897 -2.094) 4.093 2.303 ( 1.434 -0.758 0.270) 1.644 2.320 ( 0.150 -0.841 -0.365) 0.929 2.331 ( 0.204 -1.918 -1.372) 2.367 2.352 ( -0.722 -0.818 -2.276) 2.524 2.426 ( 0.681 -0.443 1.389) 1.610 2.435 ( 0.044 -0.351 0.114) 0.372 2.462 ( 1.956 -0.896 -2.494) 3.293 2.471 ( 0.320 -0.728 -1.188) 1.430 2.488 ( 1.015 -1.353 1.038) 1.985 2.508 ( -0.178 -1.033 0.746) 1.286 2.530 ( -0.613 -1.072 -0.960) 1.564 2.540 ( -1.666 -1.350 -1.569) 2.656 2.561 ( 1.259 2.740 0.955) 3.163 2.580 ( 0.570 1.988 0.254) 2.084 2.584 ( -0.685 3.330 0.154) 3.404 2.599 ( -0.530 1.155 -1.106) 1.685 2.645 ( 2.343 0.162 1.288) 2.678 2.665 ( 1.379 -0.167 -0.596) 1.511 2.679 ( 0.231 -1.307 0.315) 1.364 2.686 ( -0.757 -0.083 -0.042) 0.763 2.733 ( 5.578 0.818 2.779) 6.286 2.744 ( 5.713 -0.978 0.946) 5.873 2.768 ( 0.986 -0.081 3.430) 3.569 2.771 ( 1.249 -0.949 1.392) 2.097 2.793 ( -1.029 -0.799 1.401) 1.913 2.810 ( 4.270 1.044 -0.650) 4.443 2.821 ( 2.965 0.544 0.263) 3.026 2.850 ( -2.380 0.965 -1.095) 2.792 2.867 ( 1.287 -0.080 0.326) 1.330 2.870 ( 1.933 0.207 -0.606) 2.036 2.900 ( 0.298 -0.388 0.301) 0.574 2.916 ( 2.183 0.226 -0.290) 2.213 2.921 ( -1.016 -0.336 -0.377) 1.134 2.928 ( 0.368 0.301 -0.186) 0.511 2.953 ( -0.035 0.500 -0.046) 0.504 2.971 ( -1.463 0.740 -0.719) 1.790 2.990 ( 0.044 -3.333 1.034) 3.490 3.004 ( -1.545 -1.541 0.104) 2.185 3.022 ( 1.772 -3.120 1.096) 3.752 3.024 ( -1.901 -0.703 0.443) 2.075 3.032 ( -2.195 -1.543 1.611) 3.130 3.056 ( 0.152 -2.755 1.061) 2.956 3.072 ( -1.022 -0.714 1.887) 2.262 3.083 ( -0.785 0.142 -0.136) 0.809 3.095 ( -3.259 -0.871 -0.120) 3.375 3.107 ( -2.278 -0.529 -0.684) 2.437 3.125 ( -2.980 -0.339 -2.052) 3.634 3.135 ( -3.380 -1.456 -1.410) 3.941 3.179 ( -0.411 0.771 0.495) 1.004 3.194 ( -1.606 -1.368 -1.219) 2.437 3.202 ( -1.506 -0.908 -0.868) 1.961 3.217 ( -1.910 -1.278 -1.175) 2.581 3.223 ( 0.953 -1.541 -1.922) 2.641 3.250 ( -1.568 -1.819 -0.362) 2.428 3.264 ( 0.300 -0.805 0.130) 0.868 3.280 ( -0.573 0.165 1.616) 1.723 3.302 ( -0.276 1.453 0.461) 1.549 3.325 ( -3.195 1.627 1.624) 3.936 3.333 ( -0.354 0.342 -1.405) 1.488 3.365 ( -2.698 1.720 -1.123) 3.391 3.392 ( 1.141 -0.638 1.585) 2.054 3.403 ( 0.610 0.089 1.851) 1.951 3.424 ( 0.782 -1.025 -0.843) 1.540 3.431 ( 0.371 -1.148 -0.645) 1.368 3.440 ( 0.322 0.466 1.075) 1.215 3.453 ( 1.522 -0.235 -0.240) 1.559 3.460 ( 1.847 -1.448 -0.582) 2.419 3.480 ( -1.525 0.706 -0.036) 1.681 3.487 ( -1.356 -0.258 -0.589) 1.501 3.495 ( -0.909 -1.124 0.356) 1.489 3.518 ( -1.481 -1.650 -0.526) 2.279 3.523 ( -1.586 -1.474 -0.624) 2.253 3.541 ( 1.298 2.256 0.852) 2.738 3.573 ( -1.327 2.157 1.251) 2.824 3.581 ( 3.264 0.930 -1.652) 3.775 3.611 ( 1.078 1.485 -1.178) 2.181 3.624 ( 0.131 1.728 -0.732) 1.881 3.634 ( 1.083 -0.373 -0.285) 1.181 3.644 ( -0.104 -0.368 -0.117) 0.400 3.650 ( -0.140 -0.258 0.962) 1.006 3.657 ( -0.325 2.366 -0.167) 2.394 3.683 ( -2.062 0.319 1.387) 2.505 3.695 ( 0.155 -0.281 -1.853) 1.881 3.718 ( -1.764 0.278 -0.293) 1.809 3.758 ( 2.709 -2.035 1.028) 3.541 3.773 ( 1.568 -0.933 -0.440) 1.876 3.785 ( 0.075 -0.136 0.202) 0.254 3.794 ( -0.332 -0.664 -0.266) 0.788 3.834 ( 2.436 0.437 1.009) 2.673 3.853 ( 2.386 0.066 -0.812) 2.522 3.866 ( 1.053 1.563 0.119) 1.888 3.870 ( -0.143 0.860 -0.193) 0.893 3.886 ( -0.104 0.326 0.361) 0.498 3.893 ( 0.567 -0.040 -1.425) 1.534 3.899 ( -0.209 0.998 0.240) 1.048 3.912 ( 0.422 -0.392 -0.322) 0.660 3.925 ( -0.025 -0.132 1.923) 1.927 3.942 ( 0.168 0.375 0.281) 0.498 3.956 ( 1.521 0.136 -0.586) 1.636 3.973 ( 0.913 0.078 -0.536) 1.062 3.988 ( -1.058 -0.186 -0.861) 1.377 3.990 ( -0.463 -0.660 -0.385) 0.893 4.009 ( -1.113 -0.131 -0.687) 1.315 4.011 ( -1.393 0.876 -1.122) 1.992 4.050 ( -0.311 2.284 0.724) 2.416 4.056 ( 0.655 1.845 0.594) 2.046 4.069 ( -1.130 2.477 0.651) 2.800 4.077 ( -1.037 1.799 -0.129) 2.081 4.144 ( 1.096 -0.998 1.564) 2.155 4.154 ( -0.286 -2.068 0.487) 2.143 4.177 ( -0.730 -1.676 0.130) 1.832 4.184 ( -0.686 -0.934 -1.353) 1.782 4.265 ( 2.449 -0.348 1.570) 2.930 4.272 ( 2.414 -0.509 1.656) 2.971 4.293 ( 0.863 -0.049 0.443) 0.972 4.308 ( 0.441 1.030 -0.322) 1.166 4.314 ( 0.446 0.152 -1.703) 1.767 4.330 ( 0.608 -0.969 -0.809) 1.401 4.339 ( -1.693 -1.739 2.289) 3.336 4.377 ( -2.367 -1.438 0.274) 2.783 4.492 ( 1.418 0.845 0.072) 1.652 4.505 ( 1.336 0.774 -0.292) 1.571 4.531 ( -0.678 1.613 0.098) 1.752 4.545 ( 0.096 0.723 -0.419) 0.841 4.572 ( 2.542 -0.839 1.409) 3.025 4.587 ( 1.524 0.056 0.045) 1.526 4.600 ( 1.183 -0.227 1.236) 1.726 4.611 ( -1.195 0.323 1.054) 1.626 4.691 ( -0.675 1.552 0.252) 1.711 4.699 ( -1.478 2.353 1.013) 2.957 4.730 ( 0.874 0.377 -3.288) 3.423 4.755 ( -1.257 0.389 -3.582) 3.816 4.841 ( 3.216 -0.045 0.686) 3.288 4.860 ( 3.220 -0.980 -1.055) 3.527 4.916 ( -4.179 -2.858 0.550) 5.092 4.932 ( -4.045 -2.289 -0.812) 4.718 5.070 ( 4.747 0.601 0.714) 4.838 5.091 ( 3.646 0.645 -0.890) 3.808 5.140 ( -0.096 -0.641 0.936) 1.138 5.152 ( -3.009 -0.050 0.826) 3.120 5.165 ( -0.804 -0.790 0.485) 1.227 5.175 ( -2.305 -0.735 1.334) 2.763 5.199 ( -1.122 -1.216 -0.545) 1.742 5.209 ( -1.553 -0.525 -1.247) 2.059 5.475 ( 3.845 2.719 0.663) 4.755 5.491 ( 2.044 3.118 -0.831) 3.820 5.531 ( -2.136 1.480 0.254) 2.611 5.545 ( -3.479 1.379 -0.953) 3.861 5.782 ( 1.066 -1.572 0.382) 1.938 5.787 ( 0.486 -1.686 -0.155) 1.762 5.793 ( 0.082 -1.467 0.207) 1.484 5.804 ( -0.662 -1.756 -0.704) 2.005 10.024 ( 2.495 1.078 -0.033) 2.718 10.026 ( 2.138 1.081 -0.190) 2.403 10.059 ( -1.248 -0.003 0.159) 1.258 10.063 ( -1.473 -0.204 -0.200) 1.500 11.654 ( 5.194 -1.202 0.514) 5.357 11.678 ( 4.635 -2.273 -1.890) 5.498 11.734 ( -2.993 -4.015 1.294) 5.172 11.774 ( -5.716 -4.905 -2.413) 7.909 12.855 ( 5.882 1.669 3.061) 6.838 12.906 ( 3.713 -0.619 1.081) 3.917 12.952 ( -0.080 -1.426 -0.045) 1.429 13.026 ( -5.196 -2.707 -3.939) 7.059 13.194 ( 2.544 -0.709 5.766) 6.342 13.249 ( -3.315 -1.451 5.541) 6.618 13.328 ( 3.396 -5.108 -6.973) 9.287 13.381 ( -2.144 -5.500 -6.783) 8.992 14.145 ( 3.222 8.646 4.331) 10.193 14.198 ( -0.392 8.575 1.378) 8.694 14.215 ( -4.521 7.775 2.893) 9.448 14.304 ( -11.112 9.120 -3.444) 14.782 14.534 ( 2.353 1.116 0.421) 2.638 14.542 ( 3.964 0.369 -0.307) 3.993 14.598 ( -4.051 -0.632 1.859) 4.501 14.634 ( -5.584 -1.130 -1.483) 5.887 ======================= Grid point 35 (16/18) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 0.000 -1.054 5.208) 5.314 0.606 ( 0.000 1.054 5.208) 5.314 0.739 ( 0.000 -1.515 -6.941) 7.105 0.739 ( 0.000 1.515 -6.941) 7.105 0.794 ( 0.000 -1.962 9.757) 9.952 0.794 ( 0.000 1.962 9.757) 9.952 0.941 ( 0.000 -5.443 -3.641) 6.549 0.941 ( 0.000 5.443 -3.641) 6.549 1.078 ( 0.000 -0.322 3.225) 3.241 1.078 ( 0.000 0.322 3.225) 3.241 1.159 ( 0.000 -1.070 -4.413) 4.541 1.159 ( 0.000 1.070 -4.413) 4.541 1.215 ( 0.000 -1.651 2.384) 2.900 1.215 ( 0.000 1.651 2.384) 2.900 1.284 ( 0.000 -1.768 -3.609) 4.019 1.284 ( 0.000 1.768 -3.609) 4.019 1.333 ( 0.000 -5.674 6.593) 8.699 1.333 ( 0.000 5.674 6.593) 8.699 1.399 ( 0.000 -1.953 0.336) 1.982 1.399 ( 0.000 1.953 0.336) 1.982 1.429 ( 0.000 -1.807 0.371) 1.845 1.429 ( 0.000 1.807 0.371) 1.845 1.478 ( 0.000 -3.131 -0.059) 3.131 1.478 ( 0.000 3.131 -0.059) 3.131 1.530 ( 0.000 -0.758 1.579) 1.751 1.530 ( 0.000 0.758 1.579) 1.751 1.579 ( 0.000 -0.700 -1.428) 1.590 1.579 ( 0.000 0.700 -1.428) 1.590 1.627 ( 0.000 -1.289 0.007) 1.289 1.627 ( 0.000 1.289 0.007) 1.289 1.672 ( 0.000 -0.921 1.815) 2.036 1.672 ( 0.000 0.921 1.815) 2.036 1.681 ( 0.000 -3.021 -1.233) 3.263 1.681 ( 0.000 3.021 -1.233) 3.263 1.697 ( 0.000 -1.621 -1.063) 1.939 1.697 ( 0.000 1.621 -1.063) 1.939 1.729 ( 0.000 -2.593 -3.191) 4.112 1.729 ( 0.000 2.593 -3.191) 4.112 1.764 ( 0.000 -0.984 -3.129) 3.280 1.764 ( 0.000 0.984 -3.129) 3.280 1.850 ( 0.000 -0.848 0.208) 0.873 1.850 ( 0.000 0.848 0.208) 0.873 1.870 ( 0.000 -1.302 -1.549) 2.024 1.870 ( 0.000 1.302 -1.549) 2.024 1.893 ( 0.000 -0.089 0.483) 0.491 1.893 ( 0.000 0.089 0.483) 0.491 1.909 ( 0.000 -0.184 -0.757) 0.779 1.909 ( 0.000 0.184 -0.757) 0.779 1.979 ( 0.000 -0.916 1.718) 1.947 1.979 ( 0.000 0.916 1.718) 1.947 2.002 ( 0.000 -0.549 1.003) 1.143 2.002 ( 0.000 0.549 1.003) 1.143 2.081 ( 0.000 -1.619 0.831) 1.820 2.081 ( 0.000 1.619 0.831) 1.820 2.105 ( 0.000 -1.551 -1.451) 2.124 2.105 ( 0.000 1.551 -1.451) 2.124 2.165 ( 0.000 -0.677 0.316) 0.747 2.165 ( 0.000 0.677 0.316) 0.747 2.194 ( 0.000 -0.586 -2.721) 2.783 2.194 ( 0.000 0.586 -2.721) 2.783 2.201 ( 0.000 -1.659 0.488) 1.729 2.201 ( 0.000 1.659 0.488) 1.729 2.255 ( 0.000 -0.542 -3.260) 3.304 2.255 ( 0.000 0.542 -3.260) 3.304 2.304 ( 0.000 -2.341 -0.705) 2.445 2.304 ( 0.000 2.341 -0.705) 2.445 2.313 ( 0.000 -1.418 -1.310) 1.931 2.313 ( 0.000 1.418 -1.310) 1.931 2.416 ( 0.000 -0.744 0.824) 1.110 2.416 ( 0.000 0.744 0.824) 1.110 2.436 ( 0.000 -0.631 -0.546) 0.834 2.436 ( 0.000 0.631 -0.546) 0.834 2.481 ( 0.000 -1.788 2.631) 3.181 2.481 ( 0.000 1.788 2.631) 3.181 2.514 ( 0.000 -1.490 1.999) 2.493 2.514 ( 0.000 1.490 1.999) 2.493 2.533 ( 0.000 -1.327 0.318) 1.365 2.533 ( 0.000 1.327 0.318) 1.365 2.577 ( 0.000 -0.610 1.354) 1.485 2.577 ( 0.000 0.610 1.354) 1.485 2.603 ( 0.000 -5.168 -3.215) 6.087 2.603 ( 0.000 5.168 -3.215) 6.087 2.605 ( 0.000 -0.190 -1.031) 1.048 2.605 ( 0.000 0.190 -1.031) 1.048 2.648 ( 0.000 -0.386 3.250) 3.273 2.648 ( 0.000 0.386 3.250) 3.273 2.708 ( 0.000 -0.365 -1.846) 1.881 2.708 ( 0.000 0.365 -1.846) 1.881 2.770 ( 0.000 -0.674 2.664) 2.748 2.770 ( 0.000 0.674 2.664) 2.748 2.812 ( 0.000 -0.297 0.504) 0.585 2.812 ( 0.000 0.297 0.504) 0.585 2.853 ( 0.000 -0.890 0.769) 1.176 2.853 ( 0.000 0.890 0.769) 1.176 2.898 ( 0.000 -1.827 -0.747) 1.974 2.898 ( 0.000 1.827 -0.747) 1.974 2.955 ( 0.000 -1.077 1.059) 1.511 2.955 ( 0.000 1.077 1.059) 1.511 2.971 ( 0.000 -1.584 -0.141) 1.590 2.971 ( 0.000 1.584 -0.141) 1.590 2.983 ( 0.000 -0.844 3.511) 3.611 2.983 ( 0.000 0.844 3.511) 3.611 3.033 ( 0.000 -0.741 -1.759) 1.909 3.033 ( 0.000 0.741 -1.759) 1.909 3.083 ( 0.000 -0.239 0.970) 0.999 3.083 ( 0.000 0.239 0.970) 0.999 3.099 ( 0.000 -1.166 1.334) 1.772 3.099 ( 0.000 1.166 1.334) 1.772 3.132 ( 0.000 -1.201 -0.922) 1.514 3.132 ( 0.000 1.201 -0.922) 1.514 3.177 ( 0.000 -0.471 0.386) 0.609 3.177 ( 0.000 0.471 0.386) 0.609 3.189 ( 0.000 -1.634 -3.118) 3.520 3.189 ( 0.000 1.634 -3.118) 3.520 3.217 ( 0.000 -0.976 -3.355) 3.494 3.217 ( 0.000 0.976 -3.355) 3.494 3.288 ( 0.000 -0.722 -0.435) 0.843 3.288 ( 0.000 0.722 -0.435) 0.843 3.310 ( 0.000 -0.035 -1.933) 1.933 3.310 ( 0.000 0.035 -1.933) 1.933 3.331 ( 0.000 -1.026 2.128) 2.362 3.331 ( 0.000 1.026 2.128) 2.362 3.353 ( 0.000 -2.241 0.317) 2.263 3.353 ( 0.000 2.241 0.317) 2.263 3.424 ( 0.000 -0.532 0.917) 1.060 3.424 ( 0.000 0.532 0.917) 1.060 3.431 ( 0.000 -0.849 2.699) 2.829 3.431 ( 0.000 0.849 2.699) 2.829 3.454 ( 0.000 -1.205 -1.127) 1.650 3.454 ( 0.000 1.205 -1.127) 1.650 3.476 ( 0.000 -1.178 -0.051) 1.179 3.476 ( 0.000 1.178 -0.051) 1.179 3.496 ( 0.000 -0.067 1.297) 1.299 3.496 ( 0.000 0.067 1.297) 1.299 3.519 ( 0.000 -0.718 0.501) 0.875 3.519 ( 0.000 0.718 0.501) 0.875 3.537 ( 0.000 -1.228 1.373) 1.842 3.537 ( 0.000 1.228 1.373) 1.842 3.548 ( 0.000 -0.294 1.278) 1.311 3.548 ( 0.000 0.294 1.278) 1.311 3.584 ( 0.000 -1.062 -2.386) 2.612 3.584 ( 0.000 1.062 -2.386) 2.612 3.623 ( 0.000 -2.824 -2.608) 3.845 3.623 ( 0.000 2.824 -2.608) 3.845 3.713 ( 0.000 -0.346 0.311) 0.465 3.713 ( 0.000 0.346 0.311) 0.465 3.716 ( 0.000 -1.683 -0.169) 1.692 3.716 ( 0.000 1.683 -0.169) 1.692 3.759 ( 0.000 -0.254 1.991) 2.007 3.759 ( 0.000 0.254 1.991) 2.007 3.794 ( 0.000 -0.890 0.513) 1.027 3.794 ( 0.000 0.890 0.513) 1.027 3.849 ( 0.000 -0.112 -2.695) 2.697 3.849 ( 0.000 0.112 -2.695) 2.697 3.873 ( 0.000 -0.632 -0.681) 0.929 3.873 ( 0.000 0.632 -0.681) 0.929 3.883 ( 0.000 -1.989 -0.591) 2.075 3.883 ( 0.000 1.989 -0.591) 2.075 3.893 ( 0.000 -0.253 -0.070) 0.262 3.893 ( 0.000 0.253 -0.070) 0.262 3.937 ( 0.000 -2.907 -1.345) 3.203 3.937 ( 0.000 2.907 -1.345) 3.203 3.950 ( 0.000 -1.394 -3.016) 3.323 3.950 ( 0.000 1.394 -3.016) 3.323 4.002 ( 0.000 -1.577 1.408) 2.114 4.002 ( 0.000 1.577 1.408) 2.114 4.019 ( 0.000 -0.550 -0.191) 0.582 4.019 ( 0.000 0.550 -0.191) 0.582 4.094 ( 0.000 -0.573 0.650) 0.866 4.094 ( 0.000 0.573 0.650) 0.866 4.108 ( 0.000 -0.454 -0.380) 0.592 4.108 ( 0.000 0.454 -0.380) 0.592 4.162 ( 0.000 -3.821 2.627) 4.637 4.162 ( 0.000 3.821 2.627) 4.637 4.181 ( 0.000 -1.356 2.678) 3.002 4.181 ( 0.000 1.356 2.678) 3.002 4.222 ( 0.000 -1.975 -1.140) 2.281 4.222 ( 0.000 1.975 -1.140) 2.281 4.245 ( 0.000 -0.290 -0.574) 0.643 4.245 ( 0.000 0.290 -0.574) 0.643 4.333 ( 0.000 -2.379 1.899) 3.044 4.333 ( 0.000 2.379 1.899) 3.044 4.354 ( 0.000 -2.261 -0.880) 2.426 4.354 ( 0.000 2.261 -0.880) 2.426 4.444 ( 0.000 -0.102 1.538) 1.541 4.444 ( 0.000 0.102 1.538) 1.541 4.482 ( 0.000 -0.433 -1.882) 1.931 4.482 ( 0.000 0.433 -1.882) 1.931 4.555 ( 0.000 -1.160 1.934) 2.255 4.555 ( 0.000 1.160 1.934) 2.255 4.594 ( 0.000 -0.374 -1.750) 1.789 4.594 ( 0.000 0.374 -1.750) 1.789 4.753 ( 0.000 -2.640 0.848) 2.773 4.753 ( 0.000 2.640 0.848) 2.773 4.778 ( 0.000 -2.997 -1.610) 3.402 4.778 ( 0.000 2.997 -1.610) 3.402 4.867 ( 0.000 -2.235 2.342) 3.238 4.867 ( 0.000 2.235 2.342) 3.238 4.890 ( 0.000 -2.225 0.986) 2.434 4.890 ( 0.000 2.225 0.986) 2.434 5.055 ( 0.000 -3.146 -1.074) 3.325 5.055 ( 0.000 3.146 -1.074) 3.325 5.064 ( 0.000 -2.877 -1.398) 3.198 5.064 ( 0.000 2.877 -1.398) 3.198 5.228 ( 0.000 -0.515 1.910) 1.978 5.228 ( 0.000 0.515 1.910) 1.978 5.262 ( 0.000 -0.364 -1.374) 1.421 5.262 ( 0.000 0.364 -1.374) 1.421 5.485 ( 0.000 -5.184 2.407) 5.716 5.485 ( 0.000 5.184 2.407) 5.716 5.538 ( 0.000 -4.239 -2.450) 4.896 5.538 ( 0.000 4.239 -2.450) 4.896 5.771 ( 0.000 -0.683 0.878) 1.112 5.771 ( 0.000 0.683 0.878) 1.112 5.789 ( 0.000 -0.221 -0.828) 0.857 5.789 ( 0.000 0.221 -0.828) 0.857 10.011 ( 0.000 -2.571 0.354) 2.595 10.011 ( 0.000 2.571 0.354) 2.595 10.022 ( 0.000 -2.472 -0.626) 2.550 10.022 ( 0.000 2.472 -0.626) 2.550 11.640 ( 0.000 -6.223 4.078) 7.441 11.640 ( 0.000 6.223 4.078) 7.441 11.705 ( 0.000 -9.743 -1.738) 9.897 11.705 ( 0.000 9.743 -1.738) 9.897 12.808 ( 0.000 -6.385 2.457) 6.842 12.808 ( 0.000 6.385 2.457) 6.842 12.921 ( 0.000 -9.892 -8.611) 13.115 12.921 ( 0.000 9.892 -8.611) 13.115 13.246 ( 0.000 -5.142 3.939) 6.477 13.246 ( 0.000 5.142 3.939) 6.477 13.303 ( 0.000 -2.228 -1.860) 2.902 13.303 ( 0.000 2.228 -1.860) 2.902 14.233 ( 0.000 -2.809 11.201) 11.548 14.233 ( 0.000 2.809 11.201) 11.548 14.439 ( 0.000 -2.957 -8.526) 9.024 14.439 ( 0.000 2.957 -8.526) 9.024 14.668 ( 0.000 -2.639 5.665) 6.250 14.668 ( 0.000 2.639 5.665) 6.250 14.800 ( 0.000 -2.177 -7.241) 7.561 14.800 ( 0.000 2.177 -7.241) 7.561 ======================= Grid point 37 (17/18) ======================= q-point: ( 0.20 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 7.311 -4.704 2.340) 9.003 0.686 ( 7.311 4.704 2.340) 9.003 0.765 ( 2.800 -0.882 -4.390) 5.281 0.765 ( 2.800 0.882 -4.390) 5.281 0.845 ( 5.295 -3.763 6.423) 9.135 0.845 ( 5.295 3.763 6.423) 9.135 0.944 ( 0.987 -3.961 -2.286) 4.678 0.944 ( 0.987 3.961 -2.286) 4.678 1.116 ( 3.263 -3.651 2.681) 5.583 1.116 ( 3.263 3.651 2.681) 5.583 1.176 ( -0.312 -2.544 -2.524) 3.597 1.176 ( -0.312 2.544 -2.524) 3.597 1.206 ( -0.598 -2.325 0.966) 2.588 1.206 ( -0.598 2.325 0.966) 2.588 1.259 ( -1.928 -2.160 -2.878) 4.082 1.259 ( -1.928 2.160 -2.878) 4.082 1.332 ( -1.874 -1.625 3.452) 4.251 1.332 ( -1.874 1.625 3.452) 4.251 1.370 ( -2.790 -1.737 -0.499) 3.324 1.370 ( -2.790 1.737 -0.499) 3.324 1.413 ( -0.721 -1.953 2.522) 3.270 1.413 ( -0.721 1.953 2.522) 3.270 1.462 ( -1.714 -1.188 0.084) 2.087 1.462 ( -1.714 1.188 0.084) 2.087 1.495 ( -2.654 -4.440 2.439) 5.719 1.495 ( -2.654 4.440 2.439) 5.719 1.545 ( -1.714 -0.329 -0.021) 1.745 1.545 ( -1.714 0.329 -0.021) 1.745 1.603 ( -1.737 -0.351 -1.428) 2.276 1.603 ( -1.737 0.351 -1.428) 2.276 1.647 ( -1.969 -1.245 -1.032) 2.548 1.647 ( -1.969 1.245 -1.032) 2.548 1.676 ( 1.112 -1.613 -2.292) 3.015 1.676 ( 1.112 1.613 -2.292) 3.015 1.692 ( -0.965 -0.976 -1.884) 2.331 1.692 ( -0.965 0.976 -1.884) 2.331 1.766 ( 1.572 -1.120 1.396) 2.382 1.766 ( 1.572 1.120 1.396) 2.382 1.787 ( 1.144 -1.533 -0.934) 2.128 1.787 ( 1.144 1.533 -0.934) 2.128 1.832 ( -1.053 -1.397 0.206) 1.762 1.832 ( -1.053 1.397 0.206) 1.762 1.855 ( 0.292 -1.005 -0.887) 1.372 1.855 ( 0.292 1.005 -0.887) 1.372 1.909 ( 0.664 -0.887 0.316) 1.152 1.909 ( 0.664 0.887 0.316) 1.152 1.934 ( 1.056 -1.102 -1.235) 1.963 1.934 ( 1.056 1.102 -1.235) 1.963 1.985 ( 1.241 -0.069 0.643) 1.399 1.985 ( 1.241 0.069 0.643) 1.399 2.002 ( 0.014 -0.427 0.068) 0.432 2.002 ( 0.014 0.427 0.068) 0.432 2.085 ( -1.378 -1.657 0.285) 2.174 2.085 ( -1.378 1.657 0.285) 2.174 2.097 ( -0.348 -1.177 -0.838) 1.486 2.097 ( -0.348 1.177 -0.838) 1.486 2.138 ( -1.196 -1.082 1.495) 2.199 2.138 ( -1.196 1.082 1.495) 2.199 2.172 ( -0.873 -1.172 -0.894) 1.713 2.172 ( -0.873 1.172 -0.894) 1.713 2.226 ( -0.009 -2.874 -0.757) 2.972 2.226 ( -0.009 2.874 -0.757) 2.972 2.250 ( -0.980 -1.204 -1.478) 2.143 2.250 ( -0.980 1.204 -1.478) 2.143 2.293 ( -0.582 -0.228 -0.697) 0.936 2.293 ( -0.582 0.228 -0.697) 0.936 2.318 ( 0.469 -0.608 -2.780) 2.884 2.318 ( 0.469 0.608 -2.780) 2.884 2.419 ( 1.270 -1.589 1.377) 2.456 2.419 ( 1.270 1.589 1.377) 2.456 2.441 ( -0.167 -0.429 -0.216) 0.508 2.441 ( -0.167 0.429 -0.216) 0.508 2.498 ( -2.050 -2.242 1.976) 3.624 2.498 ( -2.050 2.242 1.976) 3.624 2.531 ( 1.669 -2.317 -0.606) 2.919 2.531 ( 1.669 2.317 -0.606) 2.919 2.563 ( 2.345 -1.100 0.533) 2.644 2.563 ( 2.345 1.100 0.533) 2.644 2.587 ( 1.510 -2.085 -1.494) 2.976 2.587 ( 1.510 2.085 -1.494) 2.976 2.606 ( 2.070 -1.275 2.575) 3.541 2.606 ( 2.070 1.275 2.575) 3.541 2.637 ( 2.588 -1.231 -0.682) 2.946 2.637 ( 2.588 1.231 -0.682) 2.946 2.665 ( 3.690 -0.998 -0.011) 3.823 2.665 ( 3.690 0.998 -0.011) 3.823 2.685 ( 0.647 -1.146 -1.484) 1.983 2.685 ( 0.647 1.146 -1.484) 1.983 2.791 ( 0.947 -1.325 3.509) 3.869 2.791 ( 0.947 1.325 3.509) 3.869 2.827 ( -0.503 -2.616 1.961) 3.308 2.827 ( -0.503 2.616 1.961) 3.308 2.850 ( 1.879 -1.178 -0.733) 2.336 2.850 ( 1.879 1.178 -0.733) 2.336 2.877 ( -1.245 -1.390 -0.703) 1.994 2.877 ( -1.245 1.390 -0.703) 1.994 2.942 ( -0.947 -0.974 0.529) 1.458 2.942 ( -0.947 0.974 0.529) 1.458 2.956 ( -1.359 -1.388 0.603) 2.034 2.956 ( -1.359 1.388 0.603) 2.034 2.994 ( -0.013 -0.866 1.642) 1.856 2.994 ( -0.013 0.866 1.642) 1.856 3.024 ( -1.302 -0.229 -0.887) 1.592 3.024 ( -1.302 0.229 -0.887) 1.592 3.067 ( -1.065 -1.013 1.993) 2.476 3.067 ( -1.065 1.013 1.993) 2.476 3.097 ( -0.449 -1.399 1.833) 2.349 3.097 ( -0.449 1.399 1.833) 2.349 3.124 ( -1.109 -1.919 -1.313) 2.577 3.124 ( -1.109 1.919 -1.313) 2.577 3.175 ( -0.544 -0.251 0.052) 0.601 3.175 ( -0.544 0.251 0.052) 0.601 3.183 ( -1.188 -0.628 -3.845) 4.073 3.183 ( -1.188 0.628 -3.845) 4.073 3.215 ( 0.152 -1.022 -2.676) 2.868 3.215 ( 0.152 1.022 -2.676) 2.868 3.269 ( -1.752 -1.312 0.462) 2.237 3.269 ( -1.752 1.312 0.462) 2.237 3.286 ( -2.067 -1.309 -0.919) 2.614 3.286 ( -2.067 1.309 -0.919) 2.614 3.334 ( -1.684 -1.041 2.893) 3.505 3.334 ( -1.684 1.041 2.893) 3.505 3.376 ( 0.621 -0.849 1.207) 1.601 3.376 ( 0.621 0.849 1.207) 1.601 3.390 ( 1.029 -0.952 -1.212) 1.853 3.390 ( 1.029 0.952 -1.212) 1.853 3.415 ( -2.279 -0.256 -1.717) 2.865 3.415 ( -2.279 0.256 -1.717) 2.865 3.435 ( -0.460 -1.157 1.186) 1.720 3.435 ( -0.460 1.157 1.186) 1.720 3.479 ( -0.549 -1.057 -1.689) 2.067 3.479 ( -0.549 1.057 -1.689) 2.067 3.516 ( -1.385 -0.673 1.914) 2.456 3.516 ( -1.385 0.673 1.914) 2.456 3.524 ( 1.522 -1.165 2.645) 3.266 3.524 ( 1.522 1.165 2.645) 3.266 3.549 ( 0.407 -1.189 0.239) 1.279 3.549 ( 0.407 1.189 0.239) 1.279 3.581 ( 2.185 -1.178 1.021) 2.684 3.581 ( 2.185 1.178 1.021) 2.684 3.608 ( 1.999 -1.318 -1.814) 3.004 3.608 ( 1.999 1.318 -1.814) 3.004 3.646 ( 3.723 -1.321 -2.105) 4.476 3.646 ( 3.723 1.321 -2.105) 4.476 3.687 ( -1.496 -0.956 0.751) 1.928 3.687 ( -1.496 0.956 0.751) 1.928 3.709 ( -1.597 -1.558 -1.441) 2.655 3.709 ( -1.597 1.558 -1.441) 2.655 3.771 ( 0.742 -0.507 1.678) 1.903 3.771 ( 0.742 0.507 1.678) 1.903 3.796 ( -1.135 -0.797 0.549) 1.491 3.796 ( -1.135 0.797 0.549) 1.491 3.812 ( -1.303 -1.391 -1.056) 2.179 3.812 ( -1.303 1.391 -1.056) 2.179 3.849 ( -0.751 -1.227 -2.373) 2.776 3.849 ( -0.751 1.227 -2.373) 2.776 3.894 ( 1.281 -0.937 1.217) 2.000 3.894 ( 1.281 0.937 1.217) 2.000 3.919 ( 2.194 -1.265 -0.272) 2.547 3.919 ( 2.194 1.265 -0.272) 2.547 3.936 ( -0.161 -0.443 -0.830) 0.955 3.936 ( -0.161 0.443 -0.830) 0.955 3.962 ( 0.146 -1.252 -1.886) 2.269 3.962 ( 0.146 1.252 -1.886) 2.269 3.985 ( -2.014 -1.610 0.202) 2.586 3.985 ( -2.014 1.610 0.202) 2.586 4.001 ( -0.197 -1.654 -1.661) 2.353 4.001 ( -0.197 1.654 -1.661) 2.353 4.090 ( -0.070 -0.702 1.846) 1.977 4.090 ( -0.070 0.702 1.846) 1.977 4.115 ( -0.252 -0.798 0.193) 0.859 4.115 ( -0.252 0.798 0.193) 0.859 4.154 ( -0.741 -2.424 1.831) 3.127 4.154 ( -0.741 2.424 1.831) 3.127 4.182 ( -0.695 -1.707 0.165) 1.851 4.182 ( -0.695 1.707 0.165) 1.851 4.231 ( 1.030 -1.432 1.429) 2.270 4.231 ( 1.030 1.432 1.429) 2.270 4.271 ( 2.462 -1.128 -1.096) 2.921 4.271 ( 2.462 1.128 -1.096) 2.921 4.318 ( -0.610 -1.580 2.117) 2.711 4.318 ( -0.610 1.580 2.117) 2.711 4.357 ( -0.303 -2.200 -1.370) 2.609 4.357 ( -0.303 2.200 -1.370) 2.609 4.470 ( 2.027 -0.298 1.087) 2.319 4.470 ( 2.027 0.298 1.087) 2.319 4.494 ( 1.674 -0.473 -1.056) 2.035 4.494 ( 1.674 0.473 -1.056) 2.035 4.567 ( 1.134 -0.669 2.309) 2.657 4.567 ( 1.134 0.669 2.309) 2.657 4.607 ( 0.988 -1.005 -1.220) 1.864 4.607 ( 0.988 1.005 -1.220) 1.864 4.736 ( -1.036 -1.478 0.049) 1.805 4.736 ( -1.036 1.478 0.049) 1.805 4.766 ( -1.031 -1.758 -2.156) 2.966 4.766 ( -1.031 1.758 -2.156) 2.966 4.864 ( -0.629 -3.393 1.685) 3.841 4.864 ( -0.629 3.393 1.685) 3.841 4.892 ( -0.442 -3.640 -0.149) 3.669 4.892 ( -0.442 3.640 -0.149) 3.669 5.066 ( 1.340 -3.385 0.040) 3.641 5.066 ( 1.340 3.385 0.040) 3.641 5.082 ( 1.937 -3.181 -0.944) 3.842 5.082 ( 1.937 3.181 -0.944) 3.842 5.209 ( -1.961 -0.245 1.938) 2.769 5.209 ( -1.961 0.245 1.938) 2.769 5.243 ( -2.090 -0.352 -1.271) 2.472 5.243 ( -2.090 0.352 -1.271) 2.472 5.500 ( 1.549 -4.302 1.919) 4.959 5.500 ( 1.549 4.302 1.919) 4.959 5.544 ( 0.553 -3.644 -2.116) 4.250 5.544 ( 0.553 3.644 -2.116) 4.250 5.769 ( -0.197 -0.862 0.672) 1.110 5.769 ( -0.197 0.862 0.672) 1.110 5.783 ( -0.610 -0.813 -0.666) 1.215 5.783 ( -0.610 0.813 -0.666) 1.215 10.026 ( 1.375 -2.273 0.223) 2.666 10.026 ( 1.375 2.273 0.223) 2.666 10.033 ( 1.052 -2.184 -0.399) 2.457 10.033 ( 1.052 2.184 -0.399) 2.457 11.643 ( 0.404 -4.389 3.023) 5.345 11.643 ( 0.404 4.389 3.023) 5.345 11.702 ( -0.518 -6.766 -2.187) 7.130 11.702 ( -0.518 6.766 -2.187) 7.130 12.839 ( 3.134 -5.232 2.628) 6.641 12.839 ( 3.134 5.232 2.628) 6.641 12.934 ( 1.208 -8.249 -6.313) 10.458 12.934 ( 1.208 8.249 -6.313) 10.458 13.235 ( -0.815 -3.601 3.408) 5.025 13.235 ( -0.815 3.601 3.408) 5.025 13.296 ( -0.961 -2.277 -2.439) 3.473 13.296 ( -0.961 2.277 -2.439) 3.473 14.240 ( 0.960 -3.487 9.647) 10.303 14.240 ( 0.960 3.487 9.647) 10.303 14.424 ( -1.837 -4.809 -7.902) 9.431 14.424 ( -1.837 4.809 -7.902) 9.431 14.629 ( -3.775 -3.102 3.909) 6.257 14.629 ( -3.775 3.102 3.909) 6.257 14.710 ( -8.229 -1.841 -4.129) 9.389 14.710 ( -8.229 1.841 -4.129) 9.389 ======================= Grid point 39 (18/18) ======================= q-point: ( 0.40 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 6.956 -4.437 -0.310) 8.256 0.823 ( 6.956 4.437 -0.310) 8.256 0.835 ( 4.611 -1.303 -0.982) 4.891 0.835 ( 4.611 1.303 -0.982) 4.891 0.933 ( 0.764 -0.944 1.481) 1.916 0.933 ( 0.764 0.944 1.481) 1.916 0.955 ( -0.871 -1.274 -0.644) 1.672 0.955 ( -0.871 1.274 -0.644) 1.672 1.112 ( -0.449 -1.701 1.762) 2.490 1.112 ( -0.449 1.701 1.762) 2.490 1.173 ( 1.246 -1.553 -1.717) 2.629 1.173 ( 1.246 1.553 -1.717) 2.629 1.213 ( -3.350 -1.816 1.664) 4.158 1.213 ( -3.350 1.816 1.664) 4.158 1.227 ( -0.387 -1.668 -0.079) 1.714 1.227 ( -0.387 1.668 -0.079) 1.714 1.264 ( -1.302 -1.457 -1.656) 2.561 1.264 ( -1.302 1.457 -1.656) 2.561 1.297 ( -4.604 -1.256 -3.013) 5.643 1.297 ( -4.604 1.256 -3.013) 5.643 1.409 ( 1.004 -1.533 2.962) 3.483 1.409 ( 1.004 1.533 2.962) 3.483 1.449 ( -1.152 -1.667 0.547) 2.098 1.449 ( -1.152 1.667 0.547) 2.098 1.494 ( 0.986 -2.429 2.198) 3.421 1.494 ( 0.986 2.429 2.198) 3.421 1.530 ( -0.473 -3.297 0.102) 3.333 1.530 ( -0.473 3.297 0.102) 3.333 1.604 ( 1.848 -2.813 -0.655) 3.429 1.604 ( 1.848 2.813 -0.655) 3.429 1.625 ( 1.499 -1.526 -1.341) 2.525 1.625 ( 1.499 1.526 -1.341) 2.525 1.671 ( -0.933 -1.618 0.432) 1.918 1.671 ( -0.933 1.618 0.432) 1.918 1.687 ( -1.450 -1.921 -1.407) 2.788 1.687 ( -1.450 1.921 -1.407) 2.788 1.777 ( 0.432 -0.436 1.510) 1.630 1.777 ( 0.432 0.436 1.510) 1.630 1.796 ( -0.468 -1.253 1.082) 1.720 1.796 ( -0.468 1.253 1.082) 1.720 1.834 ( 1.729 -0.931 -0.608) 2.056 1.834 ( 1.729 0.931 -0.609) 2.056 1.865 ( -0.220 -1.712 -1.536) 2.310 1.865 ( -0.220 1.712 -1.536) 2.310 1.908 ( -1.072 -0.357 0.139) 1.138 1.908 ( -1.072 0.357 0.139) 1.138 1.920 ( -1.440 -1.570 -1.097) 2.396 1.920 ( -1.440 1.570 -1.097) 2.396 2.000 ( 0.737 -1.580 1.182) 2.106 2.000 ( 0.737 1.580 1.182) 2.106 2.022 ( 0.664 -0.916 1.000) 1.510 2.022 ( 0.664 0.916 1.000) 1.510 2.058 ( 0.778 -1.984 0.189) 2.140 2.058 ( 0.778 1.984 0.189) 2.140 2.095 ( -1.160 -1.082 -1.549) 2.217 2.095 ( -1.160 1.082 -1.549) 2.217 2.134 ( 0.590 -0.835 1.539) 1.848 2.134 ( 0.590 0.835 1.539) 1.848 2.152 ( -0.793 -0.454 0.715) 1.160 2.152 ( -0.793 0.454 0.715) 1.160 2.188 ( -2.322 -1.296 0.390) 2.687 2.188 ( -2.322 1.296 0.390) 2.687 2.206 ( -3.094 -1.880 -0.090) 3.621 2.206 ( -3.094 1.880 -0.090) 3.621 2.307 ( 1.493 -0.563 -0.931) 1.847 2.307 ( 1.493 0.563 -0.931) 1.847 2.326 ( -0.185 -1.040 -1.953) 2.220 2.326 ( -0.185 1.040 -1.953) 2.220 2.436 ( 0.303 -1.534 0.680) 1.706 2.436 ( 0.303 1.534 0.680) 1.706 2.454 ( -0.688 -1.702 -0.018) 1.836 2.454 ( -0.688 1.702 -0.018) 1.836 2.465 ( 1.526 -0.993 -1.990) 2.697 2.465 ( 1.526 0.993 -1.990) 2.697 2.503 ( -2.197 -0.908 -4.029) 4.678 2.503 ( -2.197 0.908 -4.029) 4.678 2.609 ( 1.960 -1.166 0.978) 2.481 2.609 ( 1.960 1.166 0.978) 2.481 2.623 ( 0.707 -0.624 0.142) 0.953 2.623 ( 0.707 0.624 0.142) 0.953 2.638 ( 1.375 -0.312 0.205) 1.424 2.638 ( 1.375 0.312 0.205) 1.424 2.652 ( -0.054 -0.446 -0.904) 1.010 2.652 ( -0.054 0.446 -0.904) 1.010 2.755 ( 3.401 -1.284 3.885) 5.321 2.755 ( 3.401 1.284 3.885) 5.321 2.782 ( 1.256 -0.694 4.656) 4.872 2.782 ( 1.256 0.694 4.656) 4.872 2.803 ( 4.894 -2.076 0.309) 5.325 2.803 ( 4.894 2.076 0.309) 5.325 2.852 ( 3.054 -0.249 -0.402) 3.091 2.852 ( 3.054 0.249 -0.402) 3.091 2.868 ( 3.431 -2.540 0.674) 4.322 2.868 ( 3.431 2.540 0.674) 4.322 2.901 ( 2.097 -0.294 -1.345) 2.508 2.901 ( 2.097 0.294 -1.345) 2.508 2.928 ( -0.456 -1.053 -0.733) 1.362 2.928 ( -0.456 1.053 -0.733) 1.362 2.935 ( -0.864 -1.707 -0.775) 2.064 2.935 ( -0.864 1.707 -0.775) 2.064 2.982 ( -0.425 -0.442 1.174) 1.325 2.982 ( -0.425 0.442 1.174) 1.325 2.997 ( -0.439 -1.673 0.440) 1.785 2.997 ( -0.439 1.673 0.440) 1.785 3.041 ( -3.707 -1.481 0.980) 4.110 3.041 ( -3.707 1.481 0.980) 4.110 3.063 ( -5.094 -0.935 0.109) 5.180 3.063 ( -5.094 0.935 0.109) 5.180 3.088 ( -1.100 -1.926 -0.345) 2.245 3.088 ( -1.100 1.926 -0.345) 2.245 3.110 ( -4.124 -1.136 -1.126) 4.424 3.110 ( -4.124 1.136 -1.126) 4.424 3.184 ( -0.449 -1.458 1.113) 1.889 3.184 ( -0.449 1.458 1.113) 1.889 3.193 ( -1.738 -0.371 0.495) 1.845 3.193 ( -1.738 0.371 0.495) 1.845 3.236 ( 0.400 -1.159 -2.442) 2.733 3.236 ( 0.400 1.159 -2.442) 2.733 3.260 ( -1.069 -3.253 -3.002) 4.554 3.260 ( -1.069 3.253 -3.002) 4.554 3.329 ( 0.964 -0.418 2.101) 2.349 3.329 ( 0.964 0.418 2.101) 2.349 3.359 ( -2.112 -1.899 0.372) 2.865 3.359 ( -2.112 1.899 0.372) 2.865 3.391 ( 0.237 -1.111 0.337) 1.185 3.391 ( 0.237 1.111 0.337) 1.185 3.404 ( -0.320 -0.650 -0.693) 1.003 3.404 ( -0.320 0.650 -0.693) 1.003 3.445 ( 1.346 -0.439 1.077) 1.779 3.445 ( 1.346 0.439 1.077) 1.779 3.466 ( 0.049 -1.454 -0.362) 1.499 3.466 ( 0.049 1.454 -0.362) 1.499 3.491 ( -1.436 -0.545 0.147) 1.543 3.491 ( -1.436 0.545 0.147) 1.543 3.506 ( -2.733 -0.663 -0.703) 2.899 3.506 ( -2.733 0.663 -0.703) 2.899 3.581 ( 3.034 -0.712 0.394) 3.141 3.581 ( 3.034 0.712 0.394) 3.141 3.603 ( 1.620 -0.932 -1.344) 2.302 3.603 ( 1.620 0.932 -1.344) 2.302 3.636 ( -0.947 -0.637 0.842) 1.419 3.636 ( -0.947 0.637 0.842) 1.419 3.657 ( -1.905 -0.657 -1.081) 2.287 3.657 ( -1.905 0.657 -1.081) 2.287 3.699 ( 1.971 -2.401 1.023) 3.270 3.699 ( 1.971 2.401 1.023) 3.270 3.713 ( 1.665 -1.075 -0.236) 1.996 3.713 ( 1.665 1.075 -0.236) 1.996 3.751 ( -1.078 -0.487 0.452) 1.266 3.751 ( -1.078 0.487 0.452) 1.266 3.767 ( -1.764 -1.286 -0.623) 2.270 3.767 ( -1.764 1.286 -0.623) 2.270 3.849 ( 3.256 -0.707 0.042) 3.332 3.849 ( 3.256 0.707 0.042) 3.332 3.861 ( 1.881 -0.334 -0.412) 1.955 3.861 ( 1.881 0.334 -0.412) 1.955 3.906 ( -1.726 -0.655 -0.069) 1.847 3.906 ( -1.726 0.655 -0.069) 1.847 3.918 ( -2.626 -1.103 -0.169) 2.853 3.918 ( -2.626 1.103 -0.169) 2.853 3.941 ( 1.592 -0.606 0.742) 1.858 3.941 ( 1.592 0.606 0.742) 1.858 3.960 ( 0.922 -1.061 0.580) 1.521 3.960 ( 0.922 1.061 0.580) 1.521 3.981 ( 0.956 -0.795 -1.285) 1.788 3.981 ( 0.956 0.795 -1.285) 1.788 4.006 ( -0.494 -1.016 -1.992) 2.290 4.006 ( -0.494 1.016 -1.992) 2.290 4.095 ( 0.931 -0.991 1.431) 1.974 4.095 ( 0.931 0.991 1.431) 1.974 4.108 ( -0.018 -1.493 0.538) 1.587 4.108 ( -0.018 1.493 0.538) 1.587 4.136 ( -1.084 -0.456 1.054) 1.579 4.136 ( -1.084 0.456 1.054) 1.579 4.149 ( -2.156 -0.930 -0.062) 2.349 4.149 ( -2.156 0.930 -0.062) 2.349 4.261 ( 2.064 -0.156 2.311) 3.102 4.261 ( 2.064 0.156 2.311) 3.102 4.300 ( -1.627 -0.916 1.986) 2.726 4.300 ( -1.627 0.916 1.986) 2.726 4.315 ( 1.640 -0.422 -2.434) 2.965 4.315 ( 1.640 0.422 -2.434) 2.965 4.340 ( -0.974 -1.602 -1.585) 2.455 4.340 ( -0.974 1.602 -1.585) 2.455 4.519 ( 2.815 -1.254 1.149) 3.289 4.519 ( 2.815 1.254 1.149) 3.289 4.534 ( 1.819 -0.989 0.276) 2.089 4.534 ( 1.819 0.989 0.276) 2.089 4.585 ( 0.898 -1.091 1.267) 1.898 4.585 ( 0.898 1.091 1.267) 1.898 4.608 ( -1.012 -0.664 -0.461) 1.295 4.608 ( -1.012 0.664 -0.461) 1.295 4.731 ( 0.402 -1.359 -0.901) 1.679 4.731 ( 0.402 1.359 -0.901) 1.679 4.746 ( -1.105 -1.380 -1.454) 2.289 4.746 ( -1.105 1.380 -1.454) 2.289 4.851 ( -0.176 -1.568 -0.011) 1.578 4.851 ( -0.176 1.568 -0.011) 1.578 4.868 ( -1.723 -2.329 -1.256) 3.158 4.868 ( -1.723 2.329 -1.256) 3.158 5.104 ( 2.735 -2.279 1.615) 3.909 5.104 ( 2.735 2.279 1.615) 3.909 5.127 ( 2.576 -2.099 0.084) 3.324 5.127 ( 2.576 2.099 0.084) 3.324 5.165 ( -2.418 -1.117 1.129) 2.893 5.165 ( -2.418 1.117 1.129) 2.893 5.193 ( -3.195 -0.947 -1.174) 3.533 5.193 ( -3.195 0.947 -1.174) 3.533 5.532 ( 1.686 -1.789 0.600) 2.530 5.532 ( 1.686 1.789 0.600) 2.530 5.550 ( -0.177 -1.517 -0.996) 1.823 5.550 ( -0.177 1.517 -0.996) 1.823 5.765 ( -0.048 -0.501 0.191) 0.538 5.765 ( -0.048 0.501 0.191) 0.538 5.771 ( -0.617 -0.639 -0.286) 0.934 5.771 ( -0.617 0.639 -0.286) 0.934 10.048 ( 0.818 -0.917 0.092) 1.232 10.048 ( 0.818 0.917 0.092) 1.232 10.050 ( 0.591 -0.927 -0.061) 1.102 10.050 ( 0.591 0.927 -0.061) 1.102 11.657 ( 1.182 -1.523 0.465) 1.983 11.657 ( 1.182 1.523 0.465) 1.983 11.683 ( -1.453 -2.250 -1.789) 3.221 11.683 ( -1.453 2.250 -1.789) 3.221 12.904 ( 3.441 -2.314 2.287) 4.736 12.904 ( 3.441 2.314 2.287) 4.736 12.944 ( -0.701 -3.591 -1.001) 3.793 12.944 ( -0.701 3.591 -1.001) 3.793 13.234 ( 0.998 -3.283 0.298) 3.444 13.234 ( 0.998 3.283 0.298) 3.444 13.266 ( -2.118 -3.632 -2.396) 4.840 13.266 ( -2.118 3.632 -2.396) 4.840 14.280 ( 3.676 -2.124 4.828) 6.429 14.280 ( 3.676 2.124 4.828) 6.429 14.364 ( -4.811 -4.204 -3.121) 7.111 14.364 ( -4.811 4.204 -3.121) 7.111 14.567 ( -1.945 -1.900 0.924) 2.872 14.567 ( -1.945 1.900 0.924) 2.872 14.585 ( -4.151 -3.344 -0.774) 5.387 14.585 ( -4.151 3.344 -0.774) 5.387 =================== 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 3/14400 10.0 53.360 21.961 43.860 0.000 0.000 -0.000 3/14400 20.0 11.046 4.871 8.570 0.000 0.000 -0.000 3/14400 30.0 4.960 2.316 3.808 0.000 0.000 -0.000 3/14400 40.0 3.010 1.454 2.296 0.000 0.000 -0.000 3/14400 50.0 2.135 1.053 1.618 0.000 0.000 -0.000 3/14400 60.0 1.654 0.828 1.247 0.000 0.000 -0.000 3/14400 70.0 1.355 0.685 1.017 0.000 0.000 -0.000 3/14400 80.0 1.151 0.586 0.861 0.000 0.000 -0.000 3/14400 90.0 1.002 0.513 0.748 0.000 0.000 -0.000 3/14400 100.0 0.890 0.458 0.662 0.000 0.000 -0.000 3/14400 110.0 0.801 0.414 0.595 0.000 0.000 -0.000 3/14400 120.0 0.729 0.379 0.541 0.000 0.000 -0.000 3/14400 130.0 0.670 0.349 0.497 0.000 0.000 -0.000 3/14400 140.0 0.620 0.324 0.460 0.000 0.000 -0.000 3/14400 150.0 0.577 0.303 0.428 0.000 0.000 -0.000 3/14400 160.0 0.541 0.284 0.400 0.000 0.000 -0.000 3/14400 170.0 0.508 0.268 0.376 0.000 0.000 -0.000 3/14400 180.0 0.480 0.254 0.355 0.000 0.000 -0.000 3/14400 190.0 0.454 0.241 0.336 0.000 0.000 -0.000 3/14400 200.0 0.432 0.229 0.319 0.000 0.000 -0.000 3/14400 210.0 0.411 0.219 0.304 0.000 0.000 -0.000 3/14400 220.0 0.393 0.209 0.290 0.000 0.000 -0.000 3/14400 230.0 0.376 0.200 0.278 0.000 0.000 -0.000 3/14400 240.0 0.360 0.192 0.266 0.000 0.000 -0.000 3/14400 250.0 0.346 0.185 0.256 0.000 0.000 -0.000 3/14400 260.0 0.333 0.178 0.246 0.000 0.000 -0.000 3/14400 270.0 0.321 0.172 0.237 0.000 0.000 -0.000 3/14400 280.0 0.309 0.166 0.229 0.000 0.000 -0.000 3/14400 290.0 0.299 0.160 0.221 0.000 0.000 -0.000 3/14400 300.0 0.289 0.155 0.214 0.000 0.000 -0.000 3/14400 310.0 0.280 0.150 0.207 0.000 0.000 -0.000 3/14400 320.0 0.271 0.146 0.200 0.000 0.000 -0.000 3/14400 330.0 0.263 0.142 0.194 0.000 0.000 -0.000 3/14400 340.0 0.255 0.138 0.189 0.000 0.000 -0.000 3/14400 350.0 0.248 0.134 0.183 0.000 0.000 -0.000 3/14400 360.0 0.241 0.130 0.178 0.000 0.000 -0.000 3/14400 370.0 0.235 0.127 0.174 0.000 0.000 -0.000 3/14400 380.0 0.229 0.123 0.169 0.000 0.000 -0.000 3/14400 390.0 0.223 0.120 0.165 0.000 0.000 -0.000 3/14400 400.0 0.217 0.117 0.161 0.000 0.000 -0.000 3/14400 410.0 0.212 0.115 0.157 0.000 0.000 -0.000 3/14400 420.0 0.207 0.112 0.153 0.000 0.000 -0.000 3/14400 430.0 0.202 0.109 0.150 0.000 0.000 -0.000 3/14400 440.0 0.198 0.107 0.146 0.000 0.000 -0.000 3/14400 450.0 0.194 0.105 0.143 0.000 0.000 -0.000 3/14400 460.0 0.189 0.102 0.140 0.000 0.000 -0.000 3/14400 470.0 0.185 0.100 0.137 0.000 0.000 -0.000 3/14400 480.0 0.182 0.098 0.134 0.000 0.000 -0.000 3/14400 490.0 0.178 0.096 0.131 0.000 0.000 -0.000 3/14400 500.0 0.174 0.094 0.129 0.000 0.000 -0.000 3/14400 510.0 0.171 0.093 0.126 0.000 0.000 -0.000 3/14400 520.0 0.168 0.091 0.124 0.000 0.000 -0.000 3/14400 530.0 0.165 0.089 0.122 0.000 0.000 -0.000 3/14400 540.0 0.162 0.088 0.119 0.000 0.000 -0.000 3/14400 550.0 0.159 0.086 0.117 0.000 0.000 -0.000 3/14400 560.0 0.156 0.085 0.115 0.000 0.000 -0.000 3/14400 570.0 0.153 0.083 0.113 0.000 0.000 -0.000 3/14400 580.0 0.150 0.082 0.111 0.000 0.000 -0.000 3/14400 590.0 0.148 0.080 0.109 0.000 0.000 -0.000 3/14400 600.0 0.145 0.079 0.108 0.000 0.000 -0.000 3/14400 610.0 0.143 0.078 0.106 0.000 0.000 -0.000 3/14400 620.0 0.141 0.076 0.104 0.000 0.000 -0.000 3/14400 630.0 0.139 0.075 0.102 0.000 0.000 -0.000 3/14400 640.0 0.136 0.074 0.101 0.000 0.000 -0.000 3/14400 650.0 0.134 0.073 0.099 0.000 0.000 -0.000 3/14400 660.0 0.132 0.072 0.098 0.000 0.000 -0.000 3/14400 670.0 0.130 0.071 0.096 0.000 0.000 -0.000 3/14400 680.0 0.128 0.070 0.095 0.000 0.000 -0.000 3/14400 690.0 0.127 0.069 0.094 0.000 0.000 -0.000 3/14400 700.0 0.125 0.068 0.092 0.000 0.000 -0.000 3/14400 710.0 0.123 0.067 0.091 0.000 0.000 -0.000 3/14400 720.0 0.121 0.066 0.090 0.000 0.000 -0.000 3/14400 730.0 0.120 0.065 0.088 0.000 0.000 -0.000 3/14400 740.0 0.118 0.064 0.087 0.000 0.000 -0.000 3/14400 750.0 0.117 0.063 0.086 0.000 0.000 -0.000 3/14400 760.0 0.115 0.063 0.085 0.000 0.000 -0.000 3/14400 770.0 0.114 0.062 0.084 0.000 0.000 -0.000 3/14400 780.0 0.112 0.061 0.083 0.000 0.000 -0.000 3/14400 790.0 0.111 0.060 0.082 0.000 0.000 -0.000 3/14400 800.0 0.109 0.059 0.081 0.000 0.000 -0.000 3/14400 810.0 0.108 0.059 0.080 0.000 0.000 -0.000 3/14400 820.0 0.107 0.058 0.079 0.000 0.000 -0.000 3/14400 830.0 0.105 0.057 0.078 0.000 0.000 -0.000 3/14400 840.0 0.104 0.057 0.077 0.000 0.000 -0.000 3/14400 850.0 0.103 0.056 0.076 0.000 0.000 -0.000 3/14400 860.0 0.102 0.055 0.075 0.000 0.000 -0.000 3/14400 870.0 0.101 0.055 0.074 0.000 0.000 -0.000 3/14400 880.0 0.099 0.054 0.073 0.000 0.000 -0.000 3/14400 890.0 0.098 0.053 0.073 0.000 0.000 -0.000 3/14400 900.0 0.097 0.053 0.072 0.000 0.000 -0.000 3/14400 910.0 0.096 0.052 0.071 0.000 0.000 -0.000 3/14400 920.0 0.095 0.052 0.070 0.000 0.000 -0.000 3/14400 930.0 0.094 0.051 0.070 0.000 0.000 -0.000 3/14400 940.0 0.093 0.051 0.069 0.000 0.000 -0.000 3/14400 950.0 0.092 0.050 0.068 0.000 0.000 -0.000 3/14400 960.0 0.091 0.050 0.067 0.000 0.000 -0.000 3/14400 970.0 0.090 0.049 0.067 0.000 0.000 -0.000 3/14400 980.0 0.089 0.049 0.066 0.000 0.000 -0.000 3/14400 990.0 0.088 0.048 0.065 0.000 0.000 -0.000 3/14400 1000.0 0.087 0.048 0.065 0.000 0.000 -0.000 3/14400 Thermal conductivity related properties were written into "kappa-m543.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:06:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|