----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:28:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.246717320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.726752119999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.239862150000004 Atomic positions (fractional): *1 Rb 0.42037316108239 0.25000000000000 0.82585293231559 85.468 2 Rb 0.57962683891761 0.75000000000000 0.17414706768441 85.468 3 Rb 0.92037316108239 0.25000000000000 0.67414706768441 85.468 4 Rb 0.07962683891761 0.75000000000000 0.32585293231559 85.468 *5 I 0.97061153722049 0.75000000000000 0.11495969327168 126.904 6 I 0.47061153722049 0.75000000000000 0.38504030672832 126.904 7 I 0.52938846277951 0.25000000000000 0.61495969327168 126.904 *8 I 0.80262113552876 0.25000000000000 0.28183962824906 126.904 9 I 0.30262113552876 0.25000000000000 0.21816037175094 126.904 10 I 0.69737886447124 0.75000000000000 0.78183962824906 126.904 *11 I 0.34441823561003 0.75000000000000 0.99333438909952 126.904 12 I 0.19737886447124 0.75000000000000 0.71816037175094 126.904 13 I 0.15558176438997 0.25000000000000 0.49333438909952 126.904 14 I 0.65558176438997 0.25000000000000 0.00666561090048 126.904 15 I 0.84441823561003 0.75000000000000 0.50666561090048 126.904 16 I 0.02938846277951 0.25000000000000 0.88504030672832 126.904 *17 Pb 0.16479786623764 0.25000000000000 0.05952253228315 207.200 18 Pb 0.33520213376236 0.75000000000000 0.55952253228315 207.200 19 Pb 0.66479786623764 0.25000000000000 0.44047746771685 207.200 20 Pb 0.83520213376236 0.75000000000000 0.94047746771685 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.246717320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.726752119999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.239862150000004 Atomic positions (fractional): *1 Rb 0.42037316108239 0.25000000000000 0.82585293231559 85.468 > 1 2 Rb 0.57962683891761 0.75000000000000 0.17414706768441 85.468 > 2 3 Rb 0.92037316108239 0.25000000000000 0.67414706768441 85.468 > 3 4 Rb 0.07962683891761 0.75000000000000 0.32585293231559 85.468 > 4 *5 I 0.97061153722049 0.75000000000000 0.11495969327168 126.904 > 5 6 I 0.47061153722049 0.75000000000000 0.38504030672832 126.904 > 6 7 I 0.52938846277951 0.25000000000000 0.61495969327168 126.904 > 7 *8 I 0.80262113552876 0.25000000000000 0.28183962824906 126.904 > 8 9 I 0.30262113552876 0.25000000000000 0.21816037175094 126.904 > 9 10 I 0.69737886447124 0.75000000000000 0.78183962824906 126.904 > 10 *11 I 0.34441823561003 0.75000000000000 0.99333438909952 126.904 > 11 12 I 0.19737886447124 0.75000000000000 0.71816037175094 126.904 > 12 13 I 0.15558176438997 0.25000000000000 0.49333438909952 126.904 > 13 14 I 0.65558176438997 0.25000000000000 0.00666561090048 126.904 > 14 15 I 0.84441823561003 0.75000000000000 0.50666561090048 126.904 > 15 16 I 0.02938846277951 0.25000000000000 0.88504030672832 126.904 > 16 *17 Pb 0.16479786623764 0.25000000000000 0.05952253228315 207.200 > 17 18 Pb 0.33520213376236 0.75000000000000 0.55952253228315 207.200 > 18 19 Pb 0.66479786623764 0.25000000000000 0.44047746771685 207.200 > 19 20 Pb 0.83520213376236 0.75000000000000 0.94047746771685 207.200 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 20.493434640000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.180256359999996 0.000000000000000 c 0.000000000000000 0.000000000000000 17.239862150000004 Atomic positions (fractional): *1 Rb 0.21018658054120 0.08333333333333 0.82585293231559 85.468 > 1 2 Rb 0.71018658054120 0.08333333333333 0.82585293231559 85.468 > 1 3 Rb 0.21018658054120 0.41666666666667 0.82585293231559 85.468 > 1 4 Rb 0.71018658054120 0.41666666666667 0.82585293231559 85.468 > 1 5 Rb 0.21018658054120 0.75000000000000 0.82585293231559 85.468 > 1 6 Rb 0.71018658054120 0.75000000000000 0.82585293231559 85.468 > 1 7 Rb 0.28981341945880 0.25000000000000 0.17414706768441 85.468 > 2 8 Rb 0.78981341945880 0.25000000000000 0.17414706768441 85.468 > 2 9 Rb 0.28981341945880 0.58333333333333 0.17414706768441 85.468 > 2 10 Rb 0.78981341945880 0.58333333333333 0.17414706768441 85.468 > 2 11 Rb 0.28981341945880 0.91666666666667 0.17414706768441 85.468 > 2 12 Rb 0.78981341945880 0.91666666666667 0.17414706768441 85.468 > 2 13 Rb 0.46018658054120 0.08333333333333 0.67414706768441 85.468 > 3 14 Rb 0.96018658054120 0.08333333333333 0.67414706768441 85.468 > 3 15 Rb 0.46018658054120 0.41666666666667 0.67414706768441 85.468 > 3 16 Rb 0.96018658054120 0.41666666666667 0.67414706768441 85.468 > 3 17 Rb 0.46018658054120 0.75000000000000 0.67414706768441 85.468 > 3 18 Rb 0.96018658054120 0.75000000000000 0.67414706768441 85.468 > 3 19 Rb 0.03981341945880 0.25000000000000 0.32585293231559 85.468 > 4 20 Rb 0.53981341945880 0.25000000000000 0.32585293231559 85.468 > 4 21 Rb 0.03981341945880 0.58333333333333 0.32585293231559 85.468 > 4 22 Rb 0.53981341945880 0.58333333333333 0.32585293231559 85.468 > 4 23 Rb 0.03981341945880 0.91666666666667 0.32585293231559 85.468 > 4 24 Rb 0.53981341945880 0.91666666666667 0.32585293231559 85.468 > 4 *25 I 0.48530576861024 0.25000000000000 0.11495969327168 126.904 > 5 26 I 0.98530576861024 0.25000000000000 0.11495969327168 126.904 > 5 27 I 0.48530576861024 0.58333333333333 0.11495969327168 126.904 > 5 28 I 0.98530576861024 0.58333333333333 0.11495969327168 126.904 > 5 29 I 0.48530576861024 0.91666666666667 0.11495969327168 126.904 > 5 30 I 0.98530576861024 0.91666666666667 0.11495969327168 126.904 > 5 31 I 0.23530576861024 0.25000000000000 0.38504030672832 126.904 > 6 32 I 0.73530576861024 0.25000000000000 0.38504030672832 126.904 > 6 33 I 0.23530576861024 0.58333333333333 0.38504030672832 126.904 > 6 34 I 0.73530576861024 0.58333333333333 0.38504030672832 126.904 > 6 35 I 0.23530576861024 0.91666666666667 0.38504030672832 126.904 > 6 36 I 0.73530576861024 0.91666666666667 0.38504030672832 126.904 > 6 37 I 0.26469423138976 0.08333333333333 0.61495969327168 126.904 > 7 38 I 0.76469423138976 0.08333333333333 0.61495969327168 126.904 > 7 39 I 0.26469423138976 0.41666666666667 0.61495969327168 126.904 > 7 40 I 0.76469423138976 0.41666666666667 0.61495969327168 126.904 > 7 41 I 0.26469423138976 0.75000000000000 0.61495969327168 126.904 > 7 42 I 0.76469423138976 0.75000000000000 0.61495969327168 126.904 > 7 *43 I 0.40131056776438 0.08333333333333 0.28183962824906 126.904 > 8 44 I 0.90131056776438 0.08333333333333 0.28183962824906 126.904 > 8 45 I 0.40131056776438 0.41666666666667 0.28183962824906 126.904 > 8 46 I 0.90131056776438 0.41666666666667 0.28183962824906 126.904 > 8 47 I 0.40131056776438 0.75000000000000 0.28183962824906 126.904 > 8 48 I 0.90131056776438 0.75000000000000 0.28183962824906 126.904 > 8 49 I 0.15131056776438 0.08333333333333 0.21816037175094 126.904 > 9 50 I 0.65131056776438 0.08333333333333 0.21816037175094 126.904 > 9 51 I 0.15131056776438 0.41666666666667 0.21816037175094 126.904 > 9 52 I 0.65131056776438 0.41666666666667 0.21816037175094 126.904 > 9 53 I 0.15131056776438 0.75000000000000 0.21816037175094 126.904 > 9 54 I 0.65131056776438 0.75000000000000 0.21816037175094 126.904 > 9 55 I 0.34868943223562 0.25000000000000 0.78183962824906 126.904 > 10 56 I 0.84868943223562 0.25000000000000 0.78183962824906 126.904 > 10 57 I 0.34868943223562 0.58333333333333 0.78183962824906 126.904 > 10 58 I 0.84868943223562 0.58333333333333 0.78183962824906 126.904 > 10 59 I 0.34868943223562 0.91666666666667 0.78183962824906 126.904 > 10 60 I 0.84868943223562 0.91666666666667 0.78183962824906 126.904 > 10 *61 I 0.17220911780502 0.25000000000000 0.99333438909952 126.904 > 11 62 I 0.67220911780502 0.25000000000000 0.99333438909952 126.904 > 11 63 I 0.17220911780502 0.58333333333333 0.99333438909952 126.904 > 11 64 I 0.67220911780502 0.58333333333333 0.99333438909952 126.904 > 11 65 I 0.17220911780502 0.91666666666667 0.99333438909952 126.904 > 11 66 I 0.67220911780502 0.91666666666667 0.99333438909952 126.904 > 11 67 I 0.09868943223562 0.25000000000000 0.71816037175094 126.904 > 12 68 I 0.59868943223562 0.25000000000000 0.71816037175094 126.904 > 12 69 I 0.09868943223562 0.58333333333333 0.71816037175094 126.904 > 12 70 I 0.59868943223562 0.58333333333333 0.71816037175094 126.904 > 12 71 I 0.09868943223562 0.91666666666667 0.71816037175094 126.904 > 12 72 I 0.59868943223562 0.91666666666667 0.71816037175094 126.904 > 12 73 I 0.07779088219498 0.08333333333333 0.49333438909952 126.904 > 13 74 I 0.57779088219498 0.08333333333333 0.49333438909952 126.904 > 13 75 I 0.07779088219498 0.41666666666667 0.49333438909952 126.904 > 13 76 I 0.57779088219498 0.41666666666667 0.49333438909952 126.904 > 13 77 I 0.07779088219498 0.75000000000000 0.49333438909952 126.904 > 13 78 I 0.57779088219498 0.75000000000000 0.49333438909952 126.904 > 13 79 I 0.32779088219498 0.08333333333333 0.00666561090048 126.904 > 14 80 I 0.82779088219498 0.08333333333333 0.00666561090048 126.904 > 14 81 I 0.32779088219498 0.41666666666667 0.00666561090048 126.904 > 14 82 I 0.82779088219498 0.41666666666667 0.00666561090048 126.904 > 14 83 I 0.32779088219498 0.75000000000000 0.00666561090048 126.904 > 14 84 I 0.82779088219498 0.75000000000000 0.00666561090048 126.904 > 14 85 I 0.42220911780502 0.25000000000000 0.50666561090048 126.904 > 15 86 I 0.92220911780502 0.25000000000000 0.50666561090048 126.904 > 15 87 I 0.42220911780502 0.58333333333333 0.50666561090048 126.904 > 15 88 I 0.92220911780502 0.58333333333333 0.50666561090048 126.904 > 15 89 I 0.42220911780502 0.91666666666667 0.50666561090048 126.904 > 15 90 I 0.92220911780502 0.91666666666667 0.50666561090048 126.904 > 15 91 I 0.01469423138976 0.08333333333333 0.88504030672832 126.904 > 16 92 I 0.51469423138976 0.08333333333333 0.88504030672832 126.904 > 16 93 I 0.01469423138976 0.41666666666667 0.88504030672832 126.904 > 16 94 I 0.51469423138976 0.41666666666667 0.88504030672832 126.904 > 16 95 I 0.01469423138976 0.75000000000000 0.88504030672832 126.904 > 16 96 I 0.51469423138976 0.75000000000000 0.88504030672832 126.904 > 16 *97 Pb 0.08239893311882 0.08333333333333 0.05952253228315 207.200 > 17 98 Pb 0.58239893311882 0.08333333333333 0.05952253228315 207.200 > 17 99 Pb 0.08239893311882 0.41666666666667 0.05952253228315 207.200 > 17 100 Pb 0.58239893311882 0.41666666666667 0.05952253228315 207.200 > 17 101 Pb 0.08239893311882 0.75000000000000 0.05952253228315 207.200 > 17 102 Pb 0.58239893311882 0.75000000000000 0.05952253228315 207.200 > 17 103 Pb 0.16760106688118 0.25000000000000 0.55952253228315 207.200 > 18 104 Pb 0.66760106688118 0.25000000000000 0.55952253228315 207.200 > 18 105 Pb 0.16760106688118 0.58333333333333 0.55952253228315 207.200 > 18 106 Pb 0.66760106688118 0.58333333333333 0.55952253228315 207.200 > 18 107 Pb 0.16760106688118 0.91666666666667 0.55952253228315 207.200 > 18 108 Pb 0.66760106688118 0.91666666666667 0.55952253228315 207.200 > 18 109 Pb 0.33239893311882 0.08333333333333 0.44047746771685 207.200 > 19 110 Pb 0.83239893311882 0.08333333333333 0.44047746771685 207.200 > 19 111 Pb 0.33239893311882 0.41666666666667 0.44047746771685 207.200 > 19 112 Pb 0.83239893311882 0.41666666666667 0.44047746771685 207.200 > 19 113 Pb 0.33239893311882 0.75000000000000 0.44047746771685 207.200 > 19 114 Pb 0.83239893311882 0.75000000000000 0.44047746771685 207.200 > 19 115 Pb 0.41760106688118 0.25000000000000 0.94047746771685 207.200 > 20 116 Pb 0.91760106688118 0.25000000000000 0.94047746771685 207.200 > 20 117 Pb 0.41760106688118 0.58333333333333 0.94047746771685 207.200 > 20 118 Pb 0.91760106688118 0.58333333333333 0.94047746771685 207.200 > 20 119 Pb 0.41760106688118 0.91666666666667 0.94047746771685 207.200 > 20 120 Pb 0.91760106688118 0.91666666666667 0.94047746771685 207.200 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9660489 0.0000000 0.0000000 0.0000000 5.7339064 0.0000000 0.0000000 0.0000000 4.9104373 -------------------------- Born effective charges -------------------------- 1 Rb 1.4618365 0.0000000 -0.1254984 0.0000000 1.1821375 0.0000000 0.1203633 0.0000000 1.5550925 2 Rb 1.4618365 0.0000000 -0.1254984 0.0000000 1.1821375 0.0000000 0.1203633 0.0000000 1.5550925 3 Rb 1.4618365 0.0000000 0.1254984 0.0000000 1.1821375 0.0000000 -0.1203633 0.0000000 1.5550925 4 Rb 1.4618365 0.0000000 0.1254984 0.0000000 1.1821375 0.0000000 -0.1203633 0.0000000 1.5550925 5 I -1.5630055 0.0000000 -0.2260721 0.0000000 -2.0888018 0.0000000 -0.2015123 0.0000000 -1.4878205 6 I -1.5630055 0.0000000 0.2260721 0.0000000 -2.0888018 0.0000000 0.2015123 0.0000000 -1.4878205 7 I -1.5630055 0.0000000 0.2260721 0.0000000 -2.0888018 0.0000000 0.2015123 0.0000000 -1.4878205 8 I -1.2702136 0.0000000 0.6311713 0.0000000 -0.8182137 0.0000000 0.5799183 0.0000000 -1.9509597 9 I -1.2702136 0.0000000 -0.6311713 0.0000000 -0.8182137 0.0000000 -0.5799183 0.0000000 -1.9509597 10 I -1.2702136 0.0000000 -0.6311713 0.0000000 -0.8182137 0.0000000 -0.5799183 0.0000000 -1.9509597 11 I -1.3509098 0.0000000 0.5223092 0.0000000 -2.5801412 0.0000000 0.3976563 0.0000000 -0.9745357 12 I -1.2702136 0.0000000 0.6311713 0.0000000 -0.8182137 0.0000000 0.5799183 0.0000000 -1.9509597 13 I -1.3509098 0.0000000 -0.5223092 0.0000000 -2.5801412 0.0000000 -0.3976563 0.0000000 -0.9745357 14 I -1.3509098 0.0000000 0.5223092 0.0000000 -2.5801412 0.0000000 0.3976563 0.0000000 -0.9745357 15 I -1.3509098 0.0000000 -0.5223092 0.0000000 -2.5801412 0.0000000 -0.3976563 0.0000000 -0.9745357 16 I -1.5630055 0.0000000 -0.2260721 0.0000000 -2.0888018 0.0000000 -0.2015123 0.0000000 -1.4878205 17 Pb 2.7222924 0.0000000 0.4933522 0.0000000 4.3050192 0.0000000 0.4846524 0.0000000 2.8582234 18 Pb 2.7222924 0.0000000 -0.4933522 0.0000000 4.3050192 0.0000000 -0.4846524 0.0000000 2.8582234 19 Pb 2.7222924 0.0000000 -0.4933522 0.0000000 4.3050192 0.0000000 -0.4846524 0.0000000 2.8582234 20 Pb 2.7222924 0.0000000 0.4933522 0.0000000 4.3050192 0.0000000 0.4846524 0.0000000 2.8582234 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 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: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 320 - Time: 2.116 Solver_block: 200 / 320 - Time: 2.103 Solver_block: 300 / 320 - Time: 2.098 Solver_block: 320 / 320 - Time: 0.518 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.868 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 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: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), 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 05:29:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:29:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.246717320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.726752119999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.239862150000004 Atomic positions (fractional): 1 Rb 0.42037316108239 0.25000000000000 0.82585293231559 85.468 2 Rb 0.57962683891761 0.75000000000000 0.17414706768441 85.468 3 Rb 0.92037316108239 0.25000000000000 0.67414706768441 85.468 4 Rb 0.07962683891761 0.75000000000000 0.32585293231559 85.468 5 I 0.97061153722049 0.75000000000000 0.11495969327168 126.904 6 I 0.47061153722049 0.75000000000000 0.38504030672832 126.904 7 I 0.52938846277951 0.25000000000000 0.61495969327168 126.904 8 I 0.80262113552876 0.25000000000000 0.28183962824906 126.904 9 I 0.30262113552876 0.25000000000000 0.21816037175094 126.904 10 I 0.69737886447124 0.75000000000000 0.78183962824906 126.904 11 I 0.34441823561003 0.75000000000000 0.99333438909952 126.904 12 I 0.19737886447124 0.75000000000000 0.71816037175094 126.904 13 I 0.15558176438997 0.25000000000000 0.49333438909952 126.904 14 I 0.65558176438997 0.25000000000000 0.00666561090048 126.904 15 I 0.84441823561003 0.75000000000000 0.50666561090048 126.904 16 I 0.02938846277951 0.25000000000000 0.88504030672832 126.904 17 Pb 0.16479786623764 0.25000000000000 0.05952253228315 207.200 18 Pb 0.33520213376236 0.75000000000000 0.55952253228315 207.200 19 Pb 0.66479786623764 0.25000000000000 0.44047746771685 207.200 20 Pb 0.83520213376236 0.75000000000000 0.94047746771685 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.493434640000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.180256359999996 0.000000000000000 c 0.000000000000000 0.000000000000000 17.239862150000004 Atomic positions (fractional): 1 Rb 0.21018658054120 0.08333333333333 0.82585293231559 85.468 > 1 2 Rb 0.71018658054120 0.08333333333333 0.82585293231559 85.468 > 1 3 Rb 0.21018658054120 0.41666666666667 0.82585293231559 85.468 > 1 4 Rb 0.71018658054120 0.41666666666667 0.82585293231559 85.468 > 1 5 Rb 0.21018658054120 0.75000000000000 0.82585293231559 85.468 > 1 6 Rb 0.71018658054120 0.75000000000000 0.82585293231559 85.468 > 1 7 Rb 0.28981341945880 0.25000000000000 0.17414706768441 85.468 > 7 8 Rb 0.78981341945880 0.25000000000000 0.17414706768441 85.468 > 7 9 Rb 0.28981341945880 0.58333333333333 0.17414706768441 85.468 > 7 10 Rb 0.78981341945880 0.58333333333333 0.17414706768441 85.468 > 7 11 Rb 0.28981341945880 0.91666666666667 0.17414706768441 85.468 > 7 12 Rb 0.78981341945880 0.91666666666667 0.17414706768441 85.468 > 7 13 Rb 0.46018658054120 0.08333333333333 0.67414706768441 85.468 > 13 14 Rb 0.96018658054120 0.08333333333333 0.67414706768441 85.468 > 13 15 Rb 0.46018658054120 0.41666666666667 0.67414706768441 85.468 > 13 16 Rb 0.96018658054120 0.41666666666667 0.67414706768441 85.468 > 13 17 Rb 0.46018658054120 0.75000000000000 0.67414706768441 85.468 > 13 18 Rb 0.96018658054120 0.75000000000000 0.67414706768441 85.468 > 13 19 Rb 0.03981341945880 0.25000000000000 0.32585293231559 85.468 > 19 20 Rb 0.53981341945880 0.25000000000000 0.32585293231559 85.468 > 19 21 Rb 0.03981341945880 0.58333333333333 0.32585293231559 85.468 > 19 22 Rb 0.53981341945880 0.58333333333333 0.32585293231559 85.468 > 19 23 Rb 0.03981341945880 0.91666666666667 0.32585293231559 85.468 > 19 24 Rb 0.53981341945880 0.91666666666667 0.32585293231559 85.468 > 19 25 I 0.48530576861024 0.25000000000000 0.11495969327168 126.904 > 25 26 I 0.98530576861024 0.25000000000000 0.11495969327168 126.904 > 25 27 I 0.48530576861024 0.58333333333333 0.11495969327168 126.904 > 25 28 I 0.98530576861024 0.58333333333333 0.11495969327168 126.904 > 25 29 I 0.48530576861024 0.91666666666667 0.11495969327168 126.904 > 25 30 I 0.98530576861024 0.91666666666667 0.11495969327168 126.904 > 25 31 I 0.23530576861024 0.25000000000000 0.38504030672832 126.904 > 31 32 I 0.73530576861024 0.25000000000000 0.38504030672832 126.904 > 31 33 I 0.23530576861024 0.58333333333333 0.38504030672832 126.904 > 31 34 I 0.73530576861024 0.58333333333333 0.38504030672832 126.904 > 31 35 I 0.23530576861024 0.91666666666667 0.38504030672832 126.904 > 31 36 I 0.73530576861024 0.91666666666667 0.38504030672832 126.904 > 31 37 I 0.26469423138976 0.08333333333333 0.61495969327168 126.904 > 37 38 I 0.76469423138976 0.08333333333333 0.61495969327168 126.904 > 37 39 I 0.26469423138976 0.41666666666667 0.61495969327168 126.904 > 37 40 I 0.76469423138976 0.41666666666667 0.61495969327168 126.904 > 37 41 I 0.26469423138976 0.75000000000000 0.61495969327168 126.904 > 37 42 I 0.76469423138976 0.75000000000000 0.61495969327168 126.904 > 37 43 I 0.40131056776438 0.08333333333333 0.28183962824906 126.904 > 43 44 I 0.90131056776438 0.08333333333333 0.28183962824906 126.904 > 43 45 I 0.40131056776438 0.41666666666667 0.28183962824906 126.904 > 43 46 I 0.90131056776438 0.41666666666667 0.28183962824906 126.904 > 43 47 I 0.40131056776438 0.75000000000000 0.28183962824906 126.904 > 43 48 I 0.90131056776438 0.75000000000000 0.28183962824906 126.904 > 43 49 I 0.15131056776438 0.08333333333333 0.21816037175094 126.904 > 49 50 I 0.65131056776438 0.08333333333333 0.21816037175094 126.904 > 49 51 I 0.15131056776438 0.41666666666667 0.21816037175094 126.904 > 49 52 I 0.65131056776438 0.41666666666667 0.21816037175094 126.904 > 49 53 I 0.15131056776438 0.75000000000000 0.21816037175094 126.904 > 49 54 I 0.65131056776438 0.75000000000000 0.21816037175094 126.904 > 49 55 I 0.34868943223562 0.25000000000000 0.78183962824906 126.904 > 55 56 I 0.84868943223562 0.25000000000000 0.78183962824906 126.904 > 55 57 I 0.34868943223562 0.58333333333333 0.78183962824906 126.904 > 55 58 I 0.84868943223562 0.58333333333333 0.78183962824906 126.904 > 55 59 I 0.34868943223562 0.91666666666667 0.78183962824906 126.904 > 55 60 I 0.84868943223562 0.91666666666667 0.78183962824906 126.904 > 55 61 I 0.17220911780502 0.25000000000000 0.99333438909952 126.904 > 61 62 I 0.67220911780502 0.25000000000000 0.99333438909952 126.904 > 61 63 I 0.17220911780502 0.58333333333333 0.99333438909952 126.904 > 61 64 I 0.67220911780502 0.58333333333333 0.99333438909952 126.904 > 61 65 I 0.17220911780502 0.91666666666667 0.99333438909952 126.904 > 61 66 I 0.67220911780502 0.91666666666667 0.99333438909952 126.904 > 61 67 I 0.09868943223562 0.25000000000000 0.71816037175094 126.904 > 67 68 I 0.59868943223562 0.25000000000000 0.71816037175094 126.904 > 67 69 I 0.09868943223562 0.58333333333333 0.71816037175094 126.904 > 67 70 I 0.59868943223562 0.58333333333333 0.71816037175094 126.904 > 67 71 I 0.09868943223562 0.91666666666667 0.71816037175094 126.904 > 67 72 I 0.59868943223562 0.91666666666667 0.71816037175094 126.904 > 67 73 I 0.07779088219498 0.08333333333333 0.49333438909952 126.904 > 73 74 I 0.57779088219498 0.08333333333333 0.49333438909952 126.904 > 73 75 I 0.07779088219498 0.41666666666667 0.49333438909952 126.904 > 73 76 I 0.57779088219498 0.41666666666667 0.49333438909952 126.904 > 73 77 I 0.07779088219498 0.75000000000000 0.49333438909952 126.904 > 73 78 I 0.57779088219498 0.75000000000000 0.49333438909952 126.904 > 73 79 I 0.32779088219498 0.08333333333333 0.00666561090048 126.904 > 79 80 I 0.82779088219498 0.08333333333333 0.00666561090048 126.904 > 79 81 I 0.32779088219498 0.41666666666667 0.00666561090048 126.904 > 79 82 I 0.82779088219498 0.41666666666667 0.00666561090048 126.904 > 79 83 I 0.32779088219498 0.75000000000000 0.00666561090048 126.904 > 79 84 I 0.82779088219498 0.75000000000000 0.00666561090048 126.904 > 79 85 I 0.42220911780502 0.25000000000000 0.50666561090048 126.904 > 85 86 I 0.92220911780502 0.25000000000000 0.50666561090048 126.904 > 85 87 I 0.42220911780502 0.58333333333333 0.50666561090048 126.904 > 85 88 I 0.92220911780502 0.58333333333333 0.50666561090048 126.904 > 85 89 I 0.42220911780502 0.91666666666667 0.50666561090048 126.904 > 85 90 I 0.92220911780502 0.91666666666667 0.50666561090048 126.904 > 85 91 I 0.01469423138976 0.08333333333333 0.88504030672832 126.904 > 91 92 I 0.51469423138976 0.08333333333333 0.88504030672832 126.904 > 91 93 I 0.01469423138976 0.41666666666667 0.88504030672832 126.904 > 91 94 I 0.51469423138976 0.41666666666667 0.88504030672832 126.904 > 91 95 I 0.01469423138976 0.75000000000000 0.88504030672832 126.904 > 91 96 I 0.51469423138976 0.75000000000000 0.88504030672832 126.904 > 91 97 Pb 0.08239893311882 0.08333333333333 0.05952253228315 207.200 > 97 98 Pb 0.58239893311882 0.08333333333333 0.05952253228315 207.200 > 97 99 Pb 0.08239893311882 0.41666666666667 0.05952253228315 207.200 > 97 100 Pb 0.58239893311882 0.41666666666667 0.05952253228315 207.200 > 97 101 Pb 0.08239893311882 0.75000000000000 0.05952253228315 207.200 > 97 102 Pb 0.58239893311882 0.75000000000000 0.05952253228315 207.200 > 97 103 Pb 0.16760106688118 0.25000000000000 0.55952253228315 207.200 > 103 104 Pb 0.66760106688118 0.25000000000000 0.55952253228315 207.200 > 103 105 Pb 0.16760106688118 0.58333333333333 0.55952253228315 207.200 > 103 106 Pb 0.66760106688118 0.58333333333333 0.55952253228315 207.200 > 103 107 Pb 0.16760106688118 0.91666666666667 0.55952253228315 207.200 > 103 108 Pb 0.66760106688118 0.91666666666667 0.55952253228315 207.200 > 103 109 Pb 0.33239893311882 0.08333333333333 0.44047746771685 207.200 > 109 110 Pb 0.83239893311882 0.08333333333333 0.44047746771685 207.200 > 109 111 Pb 0.33239893311882 0.41666666666667 0.44047746771685 207.200 > 109 112 Pb 0.83239893311882 0.41666666666667 0.44047746771685 207.200 > 109 113 Pb 0.33239893311882 0.75000000000000 0.44047746771685 207.200 > 109 114 Pb 0.83239893311882 0.75000000000000 0.44047746771685 207.200 > 109 115 Pb 0.41760106688118 0.25000000000000 0.94047746771685 207.200 > 115 116 Pb 0.91760106688118 0.25000000000000 0.94047746771685 207.200 > 115 117 Pb 0.41760106688118 0.58333333333333 0.94047746771685 207.200 > 115 118 Pb 0.91760106688118 0.58333333333333 0.94047746771685 207.200 > 115 119 Pb 0.41760106688118 0.91666666666667 0.94047746771685 207.200 > 115 120 Pb 0.91760106688118 0.91666666666667 0.94047746771685 207.200 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9660489 0.0000000 0.0000000 0.0000000 5.7339064 0.0000000 0.0000000 0.0000000 4.9104373 -------------------------- Born effective charges -------------------------- 1 Rb 1.4618365 0.0000000 -0.1254984 0.0000000 1.1821375 0.0000000 0.1203633 0.0000000 1.5550925 2 Rb 1.4618365 0.0000000 -0.1254984 0.0000000 1.1821375 0.0000000 0.1203633 0.0000000 1.5550925 3 Rb 1.4618365 0.0000000 0.1254984 0.0000000 1.1821375 0.0000000 -0.1203633 0.0000000 1.5550925 4 Rb 1.4618365 0.0000000 0.1254984 0.0000000 1.1821375 0.0000000 -0.1203633 0.0000000 1.5550925 5 I -1.5630055 0.0000000 -0.2260721 0.0000000 -2.0888018 0.0000000 -0.2015123 0.0000000 -1.4878205 6 I -1.5630055 0.0000000 0.2260721 0.0000000 -2.0888018 0.0000000 0.2015123 0.0000000 -1.4878205 7 I -1.5630055 0.0000000 0.2260721 0.0000000 -2.0888018 0.0000000 0.2015123 0.0000000 -1.4878205 8 I -1.2702136 0.0000000 0.6311713 0.0000000 -0.8182137 0.0000000 0.5799183 0.0000000 -1.9509597 9 I -1.2702136 0.0000000 -0.6311713 0.0000000 -0.8182137 0.0000000 -0.5799183 0.0000000 -1.9509597 10 I -1.2702136 0.0000000 -0.6311713 0.0000000 -0.8182137 0.0000000 -0.5799183 0.0000000 -1.9509597 11 I -1.3509098 0.0000000 0.5223092 0.0000000 -2.5801412 0.0000000 0.3976563 0.0000000 -0.9745357 12 I -1.2702136 0.0000000 0.6311713 0.0000000 -0.8182137 0.0000000 0.5799183 0.0000000 -1.9509597 13 I -1.3509098 0.0000000 -0.5223092 0.0000000 -2.5801412 0.0000000 -0.3976563 0.0000000 -0.9745357 14 I -1.3509098 0.0000000 0.5223092 0.0000000 -2.5801412 0.0000000 0.3976563 0.0000000 -0.9745357 15 I -1.3509098 0.0000000 -0.5223092 0.0000000 -2.5801412 0.0000000 -0.3976563 0.0000000 -0.9745357 16 I -1.5630055 0.0000000 -0.2260721 0.0000000 -2.0888018 0.0000000 -0.2015123 0.0000000 -1.4878205 17 Pb 2.7222924 0.0000000 0.4933522 0.0000000 4.3050192 0.0000000 0.4846524 0.0000000 2.8582234 18 Pb 2.7222924 0.0000000 -0.4933522 0.0000000 4.3050192 0.0000000 -0.4846524 0.0000000 2.8582234 19 Pb 2.7222924 0.0000000 -0.4933522 0.0000000 4.3050192 0.0000000 -0.4846524 0.0000000 2.8582234 20 Pb 2.7222924 0.0000000 0.4933522 0.0000000 4.3050192 0.0000000 0.4846524 0.0000000 2.8582234 ---------------------------------------------------------------------------- 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[ 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[ 43, 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[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:29:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:29:30]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.246717320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.726752119999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.239862150000004 Atomic positions (fractional): 1 Rb 0.42037316108239 0.25000000000000 0.82585293231559 85.468 2 Rb 0.57962683891761 0.75000000000000 0.17414706768441 85.468 3 Rb 0.92037316108239 0.25000000000000 0.67414706768441 85.468 4 Rb 0.07962683891761 0.75000000000000 0.32585293231559 85.468 5 I 0.97061153722049 0.75000000000000 0.11495969327168 126.904 6 I 0.47061153722049 0.75000000000000 0.38504030672832 126.904 7 I 0.52938846277951 0.25000000000000 0.61495969327168 126.904 8 I 0.80262113552876 0.25000000000000 0.28183962824906 126.904 9 I 0.30262113552876 0.25000000000000 0.21816037175094 126.904 10 I 0.69737886447124 0.75000000000000 0.78183962824906 126.904 11 I 0.34441823561003 0.75000000000000 0.99333438909952 126.904 12 I 0.19737886447124 0.75000000000000 0.71816037175094 126.904 13 I 0.15558176438997 0.25000000000000 0.49333438909952 126.904 14 I 0.65558176438997 0.25000000000000 0.00666561090048 126.904 15 I 0.84441823561003 0.75000000000000 0.50666561090048 126.904 16 I 0.02938846277951 0.25000000000000 0.88504030672832 126.904 17 Pb 0.16479786623764 0.25000000000000 0.05952253228315 207.200 18 Pb 0.33520213376236 0.75000000000000 0.55952253228315 207.200 19 Pb 0.66479786623764 0.25000000000000 0.44047746771685 207.200 20 Pb 0.83520213376236 0.75000000000000 0.94047746771685 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.493434640000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.180256359999996 0.000000000000000 c 0.000000000000000 0.000000000000000 17.239862150000004 Atomic positions (fractional): 1 Rb 0.21018658054120 0.08333333333333 0.82585293231559 85.468 > 1 2 Rb 0.71018658054120 0.08333333333333 0.82585293231559 85.468 > 1 3 Rb 0.21018658054120 0.41666666666667 0.82585293231559 85.468 > 1 4 Rb 0.71018658054120 0.41666666666667 0.82585293231559 85.468 > 1 5 Rb 0.21018658054120 0.75000000000000 0.82585293231559 85.468 > 1 6 Rb 0.71018658054120 0.75000000000000 0.82585293231559 85.468 > 1 7 Rb 0.28981341945880 0.25000000000000 0.17414706768441 85.468 > 7 8 Rb 0.78981341945880 0.25000000000000 0.17414706768441 85.468 > 7 9 Rb 0.28981341945880 0.58333333333333 0.17414706768441 85.468 > 7 10 Rb 0.78981341945880 0.58333333333333 0.17414706768441 85.468 > 7 11 Rb 0.28981341945880 0.91666666666667 0.17414706768441 85.468 > 7 12 Rb 0.78981341945880 0.91666666666667 0.17414706768441 85.468 > 7 13 Rb 0.46018658054120 0.08333333333333 0.67414706768441 85.468 > 13 14 Rb 0.96018658054120 0.08333333333333 0.67414706768441 85.468 > 13 15 Rb 0.46018658054120 0.41666666666667 0.67414706768441 85.468 > 13 16 Rb 0.96018658054120 0.41666666666667 0.67414706768441 85.468 > 13 17 Rb 0.46018658054120 0.75000000000000 0.67414706768441 85.468 > 13 18 Rb 0.96018658054120 0.75000000000000 0.67414706768441 85.468 > 13 19 Rb 0.03981341945880 0.25000000000000 0.32585293231559 85.468 > 19 20 Rb 0.53981341945880 0.25000000000000 0.32585293231559 85.468 > 19 21 Rb 0.03981341945880 0.58333333333333 0.32585293231559 85.468 > 19 22 Rb 0.53981341945880 0.58333333333333 0.32585293231559 85.468 > 19 23 Rb 0.03981341945880 0.91666666666667 0.32585293231559 85.468 > 19 24 Rb 0.53981341945880 0.91666666666667 0.32585293231559 85.468 > 19 25 I 0.48530576861024 0.25000000000000 0.11495969327168 126.904 > 25 26 I 0.98530576861024 0.25000000000000 0.11495969327168 126.904 > 25 27 I 0.48530576861024 0.58333333333333 0.11495969327168 126.904 > 25 28 I 0.98530576861024 0.58333333333333 0.11495969327168 126.904 > 25 29 I 0.48530576861024 0.91666666666667 0.11495969327168 126.904 > 25 30 I 0.98530576861024 0.91666666666667 0.11495969327168 126.904 > 25 31 I 0.23530576861024 0.25000000000000 0.38504030672832 126.904 > 31 32 I 0.73530576861024 0.25000000000000 0.38504030672832 126.904 > 31 33 I 0.23530576861024 0.58333333333333 0.38504030672832 126.904 > 31 34 I 0.73530576861024 0.58333333333333 0.38504030672832 126.904 > 31 35 I 0.23530576861024 0.91666666666667 0.38504030672832 126.904 > 31 36 I 0.73530576861024 0.91666666666667 0.38504030672832 126.904 > 31 37 I 0.26469423138976 0.08333333333333 0.61495969327168 126.904 > 37 38 I 0.76469423138976 0.08333333333333 0.61495969327168 126.904 > 37 39 I 0.26469423138976 0.41666666666667 0.61495969327168 126.904 > 37 40 I 0.76469423138976 0.41666666666667 0.61495969327168 126.904 > 37 41 I 0.26469423138976 0.75000000000000 0.61495969327168 126.904 > 37 42 I 0.76469423138976 0.75000000000000 0.61495969327168 126.904 > 37 43 I 0.40131056776438 0.08333333333333 0.28183962824906 126.904 > 43 44 I 0.90131056776438 0.08333333333333 0.28183962824906 126.904 > 43 45 I 0.40131056776438 0.41666666666667 0.28183962824906 126.904 > 43 46 I 0.90131056776438 0.41666666666667 0.28183962824906 126.904 > 43 47 I 0.40131056776438 0.75000000000000 0.28183962824906 126.904 > 43 48 I 0.90131056776438 0.75000000000000 0.28183962824906 126.904 > 43 49 I 0.15131056776438 0.08333333333333 0.21816037175094 126.904 > 49 50 I 0.65131056776438 0.08333333333333 0.21816037175094 126.904 > 49 51 I 0.15131056776438 0.41666666666667 0.21816037175094 126.904 > 49 52 I 0.65131056776438 0.41666666666667 0.21816037175094 126.904 > 49 53 I 0.15131056776438 0.75000000000000 0.21816037175094 126.904 > 49 54 I 0.65131056776438 0.75000000000000 0.21816037175094 126.904 > 49 55 I 0.34868943223562 0.25000000000000 0.78183962824906 126.904 > 55 56 I 0.84868943223562 0.25000000000000 0.78183962824906 126.904 > 55 57 I 0.34868943223562 0.58333333333333 0.78183962824906 126.904 > 55 58 I 0.84868943223562 0.58333333333333 0.78183962824906 126.904 > 55 59 I 0.34868943223562 0.91666666666667 0.78183962824906 126.904 > 55 60 I 0.84868943223562 0.91666666666667 0.78183962824906 126.904 > 55 61 I 0.17220911780502 0.25000000000000 0.99333438909952 126.904 > 61 62 I 0.67220911780502 0.25000000000000 0.99333438909952 126.904 > 61 63 I 0.17220911780502 0.58333333333333 0.99333438909952 126.904 > 61 64 I 0.67220911780502 0.58333333333333 0.99333438909952 126.904 > 61 65 I 0.17220911780502 0.91666666666667 0.99333438909952 126.904 > 61 66 I 0.67220911780502 0.91666666666667 0.99333438909952 126.904 > 61 67 I 0.09868943223562 0.25000000000000 0.71816037175094 126.904 > 67 68 I 0.59868943223562 0.25000000000000 0.71816037175094 126.904 > 67 69 I 0.09868943223562 0.58333333333333 0.71816037175094 126.904 > 67 70 I 0.59868943223562 0.58333333333333 0.71816037175094 126.904 > 67 71 I 0.09868943223562 0.91666666666667 0.71816037175094 126.904 > 67 72 I 0.59868943223562 0.91666666666667 0.71816037175094 126.904 > 67 73 I 0.07779088219498 0.08333333333333 0.49333438909952 126.904 > 73 74 I 0.57779088219498 0.08333333333333 0.49333438909952 126.904 > 73 75 I 0.07779088219498 0.41666666666667 0.49333438909952 126.904 > 73 76 I 0.57779088219498 0.41666666666667 0.49333438909952 126.904 > 73 77 I 0.07779088219498 0.75000000000000 0.49333438909952 126.904 > 73 78 I 0.57779088219498 0.75000000000000 0.49333438909952 126.904 > 73 79 I 0.32779088219498 0.08333333333333 0.00666561090048 126.904 > 79 80 I 0.82779088219498 0.08333333333333 0.00666561090048 126.904 > 79 81 I 0.32779088219498 0.41666666666667 0.00666561090048 126.904 > 79 82 I 0.82779088219498 0.41666666666667 0.00666561090048 126.904 > 79 83 I 0.32779088219498 0.75000000000000 0.00666561090048 126.904 > 79 84 I 0.82779088219498 0.75000000000000 0.00666561090048 126.904 > 79 85 I 0.42220911780502 0.25000000000000 0.50666561090048 126.904 > 85 86 I 0.92220911780502 0.25000000000000 0.50666561090048 126.904 > 85 87 I 0.42220911780502 0.58333333333333 0.50666561090048 126.904 > 85 88 I 0.92220911780502 0.58333333333333 0.50666561090048 126.904 > 85 89 I 0.42220911780502 0.91666666666667 0.50666561090048 126.904 > 85 90 I 0.92220911780502 0.91666666666667 0.50666561090048 126.904 > 85 91 I 0.01469423138976 0.08333333333333 0.88504030672832 126.904 > 91 92 I 0.51469423138976 0.08333333333333 0.88504030672832 126.904 > 91 93 I 0.01469423138976 0.41666666666667 0.88504030672832 126.904 > 91 94 I 0.51469423138976 0.41666666666667 0.88504030672832 126.904 > 91 95 I 0.01469423138976 0.75000000000000 0.88504030672832 126.904 > 91 96 I 0.51469423138976 0.75000000000000 0.88504030672832 126.904 > 91 97 Pb 0.08239893311882 0.08333333333333 0.05952253228315 207.200 > 97 98 Pb 0.58239893311882 0.08333333333333 0.05952253228315 207.200 > 97 99 Pb 0.08239893311882 0.41666666666667 0.05952253228315 207.200 > 97 100 Pb 0.58239893311882 0.41666666666667 0.05952253228315 207.200 > 97 101 Pb 0.08239893311882 0.75000000000000 0.05952253228315 207.200 > 97 102 Pb 0.58239893311882 0.75000000000000 0.05952253228315 207.200 > 97 103 Pb 0.16760106688118 0.25000000000000 0.55952253228315 207.200 > 103 104 Pb 0.66760106688118 0.25000000000000 0.55952253228315 207.200 > 103 105 Pb 0.16760106688118 0.58333333333333 0.55952253228315 207.200 > 103 106 Pb 0.66760106688118 0.58333333333333 0.55952253228315 207.200 > 103 107 Pb 0.16760106688118 0.91666666666667 0.55952253228315 207.200 > 103 108 Pb 0.66760106688118 0.91666666666667 0.55952253228315 207.200 > 103 109 Pb 0.33239893311882 0.08333333333333 0.44047746771685 207.200 > 109 110 Pb 0.83239893311882 0.08333333333333 0.44047746771685 207.200 > 109 111 Pb 0.33239893311882 0.41666666666667 0.44047746771685 207.200 > 109 112 Pb 0.83239893311882 0.41666666666667 0.44047746771685 207.200 > 109 113 Pb 0.33239893311882 0.75000000000000 0.44047746771685 207.200 > 109 114 Pb 0.83239893311882 0.75000000000000 0.44047746771685 207.200 > 109 115 Pb 0.41760106688118 0.25000000000000 0.94047746771685 207.200 > 115 116 Pb 0.91760106688118 0.25000000000000 0.94047746771685 207.200 > 115 117 Pb 0.41760106688118 0.58333333333333 0.94047746771685 207.200 > 115 118 Pb 0.91760106688118 0.58333333333333 0.94047746771685 207.200 > 115 119 Pb 0.41760106688118 0.91666666666667 0.94047746771685 207.200 > 115 120 Pb 0.91760106688118 0.91666666666667 0.94047746771685 207.200 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.9660489 0.0000000 0.0000000 0.0000000 5.7339064 0.0000000 0.0000000 0.0000000 4.9104373 -------------------------- Born effective charges -------------------------- 1 Rb 1.4618365 0.0000000 -0.1254984 0.0000000 1.1821375 0.0000000 0.1203633 0.0000000 1.5550925 2 Rb 1.4618365 0.0000000 -0.1254984 0.0000000 1.1821375 0.0000000 0.1203633 0.0000000 1.5550925 3 Rb 1.4618365 0.0000000 0.1254984 0.0000000 1.1821375 0.0000000 -0.1203633 0.0000000 1.5550925 4 Rb 1.4618365 0.0000000 0.1254984 0.0000000 1.1821375 0.0000000 -0.1203633 0.0000000 1.5550925 5 I -1.5630055 0.0000000 -0.2260721 0.0000000 -2.0888018 0.0000000 -0.2015123 0.0000000 -1.4878205 6 I -1.5630055 0.0000000 0.2260721 0.0000000 -2.0888018 0.0000000 0.2015123 0.0000000 -1.4878205 7 I -1.5630055 0.0000000 0.2260721 0.0000000 -2.0888018 0.0000000 0.2015123 0.0000000 -1.4878205 8 I -1.2702136 0.0000000 0.6311713 0.0000000 -0.8182137 0.0000000 0.5799183 0.0000000 -1.9509597 9 I -1.2702136 0.0000000 -0.6311713 0.0000000 -0.8182137 0.0000000 -0.5799183 0.0000000 -1.9509597 10 I -1.2702136 0.0000000 -0.6311713 0.0000000 -0.8182137 0.0000000 -0.5799183 0.0000000 -1.9509597 11 I -1.3509098 0.0000000 0.5223092 0.0000000 -2.5801412 0.0000000 0.3976563 0.0000000 -0.9745357 12 I -1.2702136 0.0000000 0.6311713 0.0000000 -0.8182137 0.0000000 0.5799183 0.0000000 -1.9509597 13 I -1.3509098 0.0000000 -0.5223092 0.0000000 -2.5801412 0.0000000 -0.3976563 0.0000000 -0.9745357 14 I -1.3509098 0.0000000 0.5223092 0.0000000 -2.5801412 0.0000000 0.3976563 0.0000000 -0.9745357 15 I -1.3509098 0.0000000 -0.5223092 0.0000000 -2.5801412 0.0000000 -0.3976563 0.0000000 -0.9745357 16 I -1.5630055 0.0000000 -0.2260721 0.0000000 -2.0888018 0.0000000 -0.2015123 0.0000000 -1.4878205 17 Pb 2.7222924 0.0000000 0.4933522 0.0000000 4.3050192 0.0000000 0.4846524 0.0000000 2.8582234 18 Pb 2.7222924 0.0000000 -0.4933522 0.0000000 4.3050192 0.0000000 -0.4846524 0.0000000 2.8582234 19 Pb 2.7222924 0.0000000 -0.4933522 0.0000000 4.3050192 0.0000000 -0.4846524 0.0000000 2.8582234 20 Pb 2.7222924 0.0000000 0.4933522 0.0000000 4.3050192 0.0000000 0.4846524 0.0000000 2.8582234 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) 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 11 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: 0.44, Number of G-points: 287, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 36 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 0.516 ( 0.000 0.000 0.000) 0.000 0.519 ( 0.000 0.000 0.000) 0.000 0.542 ( 0.000 0.000 0.000) 0.000 0.680 ( 0.000 0.000 0.000) 0.000 0.751 ( 0.000 0.000 0.000) 0.000 0.756 ( 0.000 0.000 0.000) 0.000 0.835 ( 0.000 0.000 0.000) 0.000 0.866 ( 0.000 0.000 0.000) 0.000 0.899 ( 0.000 0.000 0.000) 0.000 0.949 ( 0.000 0.000 0.000) 0.000 0.954 ( 0.000 0.000 0.000) 0.000 1.008 ( 0.000 0.000 0.000) 0.000 1.050 ( 0.000 0.000 0.000) 0.000 1.065 ( 0.000 0.000 0.000) 0.000 1.154 ( 0.000 0.000 0.000) 0.000 1.268 ( 0.000 0.000 0.000) 0.000 1.270 ( 0.000 0.000 0.000) 0.000 1.304 ( 0.000 0.000 0.000) 0.000 1.355 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.452 ( 0.000 0.000 0.000) 0.000 1.462 ( 0.000 0.000 0.000) 0.000 1.534 ( 0.000 0.000 0.000) 0.000 1.607 ( 0.000 0.000 0.000) 0.000 1.637 ( 0.000 0.000 0.000) 0.000 1.717 ( 0.000 0.000 0.000) 0.000 1.739 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.791 ( 0.000 0.000 0.000) 0.000 1.793 ( 0.000 0.000 0.000) 0.000 1.809 ( 0.000 0.000 0.000) 0.000 1.820 ( 0.000 0.000 0.000) 0.000 1.846 ( 0.000 0.000 0.000) 0.000 1.858 ( 0.000 0.000 0.000) 0.000 1.903 ( 0.000 0.000 0.000) 0.000 2.007 ( 0.000 0.000 0.000) 0.000 2.033 ( 0.000 0.000 0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 2.356 ( 0.000 0.000 0.000) 0.000 2.359 ( 0.000 0.000 0.000) 0.000 2.368 ( 0.000 0.000 0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.567 ( 0.000 0.000 0.000) 0.000 2.591 ( 0.000 0.000 0.000) 0.000 2.624 ( 0.000 0.000 0.000) 0.000 2.688 ( 0.000 0.000 0.000) 0.000 2.712 ( 0.000 0.000 0.000) 0.000 2.959 ( 0.000 0.000 0.000) 0.000 3.015 ( 0.000 0.000 0.000) 0.000 3.017 ( 0.000 0.000 0.000) 0.000 3.027 ( 0.000 0.000 0.000) 0.000 3.157 ( 0.000 0.000 0.000) 0.000 3.457 ( 0.000 0.000 0.000) 0.000 3.565 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.212 ( 10.409 0.000 0.000) 10.409 0.283 ( 13.786 0.000 0.000) 13.786 0.355 ( 17.309 0.000 0.000) 17.309 0.501 ( -1.204 0.000 0.000) 1.204 0.531 ( -0.037 0.000 0.000) 0.037 0.584 ( 3.818 0.000 0.000) 3.818 0.704 ( 3.514 0.000 0.000) 3.514 0.765 ( 0.811 0.000 0.000) 0.811 0.782 ( -4.613 0.000 0.000) 4.613 0.828 ( -3.876 0.000 0.000) 3.876 0.866 ( 2.727 0.000 0.000) 2.727 0.890 ( -0.071 0.000 0.000) 0.071 0.917 ( 0.438 0.000 0.000) 0.438 0.975 ( 2.363 0.000 0.000) 2.363 0.986 ( -3.025 0.000 0.000) 3.025 1.041 ( 0.139 0.000 0.000) 0.139 1.144 ( -0.539 0.000 0.000) 0.539 1.164 ( 5.319 0.000 0.000) 5.319 1.180 ( -6.436 0.000 0.000) 6.436 1.215 ( -4.959 0.000 0.000) 4.959 1.225 ( -5.139 0.000 0.000) 5.139 1.337 ( -1.697 0.000 0.000) 1.697 1.348 ( -1.397 0.000 0.000) 1.397 1.488 ( -7.596 0.000 0.000) 7.596 1.510 ( 4.777 0.000 0.000) 4.777 1.532 ( 5.138 0.000 0.000) 5.138 1.634 ( 0.205 0.000 0.000) 0.205 1.637 ( 4.976 0.000 0.000) 4.976 1.726 ( -1.434 0.000 0.000) 1.434 1.762 ( -1.795 0.000 0.000) 1.795 1.775 ( -1.556 0.000 0.000) 1.556 1.791 ( 4.971 0.000 0.000) 4.971 1.802 ( -0.069 0.000 0.000) 0.069 1.817 ( -0.474 0.000 0.000) 0.474 1.869 ( 2.124 0.000 0.000) 2.124 1.877 ( 1.934 0.000 0.000) 1.934 1.901 ( -0.434 0.000 0.000) 0.434 1.954 ( -0.984 0.000 0.000) 0.984 2.003 ( -0.400 0.000 0.000) 0.400 2.020 ( -1.231 0.000 0.000) 1.231 2.071 ( -0.119 0.000 0.000) 0.119 2.121 ( -0.601 0.000 0.000) 0.601 2.342 ( -1.490 0.000 0.000) 1.490 2.345 ( -1.118 0.000 0.000) 1.118 2.385 ( 1.847 0.000 0.000) 1.847 2.409 ( 3.807 0.000 0.000) 3.807 2.501 ( 0.502 0.000 0.000) 0.502 2.504 ( 0.619 0.000 0.000) 0.619 2.585 ( 1.373 0.000 0.000) 1.373 2.613 ( -0.632 0.000 0.000) 0.632 2.647 ( 1.400 0.000 0.000) 1.400 2.678 ( -0.631 0.000 0.000) 0.631 2.785 ( -9.480 0.000 0.000) 9.480 2.961 ( -5.752 0.000 0.000) 5.752 3.038 ( 1.206 0.000 0.000) 1.206 3.136 ( -1.700 0.000 0.000) 1.700 3.152 ( 6.336 0.000 0.000) 6.336 3.269 ( -0.046 0.000 0.000) 0.046 3.458 ( 0.278 0.000 0.000) 0.278 3.562 ( -1.577 0.000 0.000) 1.577 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( 7.757 0.000 0.000) 7.757 0.472 ( -1.570 0.000 0.000) 1.570 0.525 ( 1.298 0.000 0.000) 1.298 0.528 ( 11.116 0.000 0.000) 11.116 0.634 ( -5.170 0.000 0.000) 5.170 0.663 ( 9.964 0.000 0.000) 9.964 0.667 ( 3.771 0.000 0.000) 3.771 0.716 ( -6.994 0.000 0.000) 6.994 0.746 ( -2.823 0.000 0.000) 2.823 0.803 ( 4.946 0.000 0.000) 4.946 0.873 ( -7.973 0.000 0.000) 7.973 0.881 ( -1.496 0.000 0.000) 1.496 0.933 ( 4.608 0.000 0.000) 4.608 1.001 ( 5.281 0.000 0.000) 5.281 1.034 ( 3.653 0.000 0.000) 3.653 1.048 ( -6.668 0.000 0.000) 6.668 1.096 ( 6.622 0.000 0.000) 6.622 1.103 ( -4.605 0.000 0.000) 4.605 1.117 ( -4.746 0.000 0.000) 4.746 1.185 ( 0.844 0.000 0.000) 0.844 1.230 ( 0.675 0.000 0.000) 0.675 1.286 ( -7.397 0.000 0.000) 7.397 1.308 ( -0.097 0.000 0.000) 0.097 1.341 ( -3.741 0.000 0.000) 3.741 1.604 ( 4.560 0.000 0.000) 4.560 1.631 ( 4.725 0.000 0.000) 4.725 1.663 ( 2.814 0.000 0.000) 2.814 1.681 ( -3.201 0.000 0.000) 3.201 1.711 ( -3.414 0.000 0.000) 3.414 1.721 ( 2.237 0.000 0.000) 2.237 1.728 ( -1.690 0.000 0.000) 1.690 1.782 ( -2.291 0.000 0.000) 2.291 1.825 ( 1.526 0.000 0.000) 1.526 1.855 ( -0.339 0.000 0.000) 0.339 1.898 ( 1.554 0.000 0.000) 1.554 1.915 ( 2.049 0.000 0.000) 2.049 1.920 ( 1.754 0.000 0.000) 1.754 1.931 ( -1.339 0.000 0.000) 1.339 1.992 ( -0.716 0.000 0.000) 0.716 1.993 ( -1.151 0.000 0.000) 1.151 2.079 ( 0.910 0.000 0.000) 0.910 2.102 ( -1.280 0.000 0.000) 1.280 2.315 ( -0.849 0.000 0.000) 0.849 2.319 ( -1.128 0.000 0.000) 1.128 2.430 ( 2.653 0.000 0.000) 2.653 2.469 ( 0.245 0.000 0.000) 0.245 2.512 ( 0.426 0.000 0.000) 0.426 2.514 ( 0.278 0.000 0.000) 0.278 2.601 ( -0.270 0.000 0.000) 0.270 2.601 ( -0.199 0.000 0.000) 0.199 2.669 ( 0.561 0.000 0.000) 0.561 2.669 ( -0.667 0.000 0.000) 0.667 2.689 ( 2.591 0.000 0.000) 2.591 2.814 ( -8.350 0.000 0.000) 8.350 3.068 ( 1.692 0.000 0.000) 1.692 3.102 ( -1.768 0.000 0.000) 1.768 3.237 ( 2.500 0.000 0.000) 2.500 3.264 ( -0.615 0.000 0.000) 0.615 3.477 ( 1.763 0.000 0.000) 1.763 3.521 ( -2.419 0.000 0.000) 2.419 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.231 ( 0.000 11.449 0.000) 11.449 0.303 ( 0.000 15.091 0.000) 15.091 0.392 ( 0.000 20.127 0.000) 20.127 0.567 ( 0.000 4.994 0.000) 4.994 0.609 ( 0.000 6.199 0.000) 6.199 0.612 ( 0.000 8.504 0.000) 8.504 0.692 ( 0.000 -2.806 0.000) 2.806 0.718 ( 0.000 3.920 0.000) 3.920 0.825 ( 0.000 5.020 0.000) 5.020 0.864 ( 0.000 2.940 0.000) 2.940 0.919 ( 0.000 4.922 0.000) 4.922 0.958 ( 0.000 4.722 0.000) 4.722 0.991 ( 0.000 2.910 0.000) 2.910 0.992 ( 0.000 3.727 0.000) 3.727 1.006 ( 0.000 0.053 0.000) 0.053 1.041 ( 0.000 -0.551 0.000) 0.551 1.109 ( 0.000 5.051 0.000) 5.051 1.116 ( 0.000 -3.385 0.000) 3.385 1.245 ( 0.000 -2.231 0.000) 2.231 1.256 ( 0.000 -1.909 0.000) 1.909 1.289 ( 0.000 -0.612 0.000) 0.612 1.338 ( 0.000 -1.652 0.000) 1.652 1.371 ( 0.000 0.546 0.000) 0.546 1.429 ( 0.000 -2.880 0.000) 2.880 1.509 ( 0.000 5.293 0.000) 5.293 1.580 ( 0.000 3.800 0.000) 3.800 1.615 ( 0.000 -1.969 0.000) 1.969 1.633 ( 0.000 2.754 0.000) 2.754 1.703 ( 0.000 -0.758 0.000) 0.758 1.764 ( 0.000 -1.150 0.000) 1.150 1.779 ( 0.000 -1.258 0.000) 1.258 1.780 ( 0.000 -1.342 0.000) 1.342 1.783 ( 0.000 3.163 0.000) 3.163 1.805 ( 0.000 -0.895 0.000) 0.895 1.805 ( 0.000 -0.340 0.000) 0.340 1.833 ( 0.000 -0.456 0.000) 0.456 1.982 ( 0.000 3.430 0.000) 3.430 2.052 ( 0.000 3.799 0.000) 3.799 2.064 ( 0.000 2.758 0.000) 2.758 2.122 ( 0.000 -0.534 0.000) 0.534 2.167 ( 0.000 9.977 0.000) 9.977 2.297 ( 0.000 3.963 0.000) 3.963 2.318 ( 0.000 -2.965 0.000) 2.965 2.327 ( 0.000 -3.134 0.000) 3.134 2.367 ( 0.000 -1.139 0.000) 1.139 2.424 ( 0.000 -4.026 0.000) 4.026 2.440 ( 0.000 -5.286 0.000) 5.286 2.582 ( 0.000 -1.154 0.000) 1.154 2.603 ( 0.000 1.815 0.000) 1.815 2.611 ( 0.000 -1.396 0.000) 1.396 2.664 ( 0.000 -2.415 0.000) 2.415 2.703 ( 0.000 -0.805 0.000) 0.805 2.907 ( 0.000 -5.148 0.000) 5.148 2.960 ( 0.000 -5.852 0.000) 5.852 2.982 ( 0.000 -3.323 0.000) 3.323 3.023 ( 0.000 -0.330 0.000) 0.330 3.147 ( 0.000 -0.934 0.000) 0.934 3.281 ( 0.000 -0.515 0.000) 0.515 3.442 ( 0.000 -1.461 0.000) 1.461 3.509 ( 0.000 -5.284 0.000) 5.284 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.20 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.263 ( 5.168 7.396 0.000) 9.023 0.300 ( 6.243 7.803 0.000) 9.993 0.550 ( -1.016 5.405 0.000) 5.499 0.583 ( -0.625 5.504 0.000) 5.539 0.602 ( 11.980 14.849 0.000) 19.079 0.646 ( 1.371 5.168 0.000) 5.347 0.709 ( 0.796 -2.169 0.000) 2.311 0.752 ( 3.162 4.418 0.000) 5.433 0.823 ( -2.429 1.948 0.000) 3.114 0.861 ( -5.839 2.434 0.000) 6.326 0.894 ( -0.653 1.623 0.000) 1.750 0.904 ( 1.738 2.464 0.000) 3.016 0.955 ( -0.430 5.343 0.000) 5.360 0.987 ( -2.282 0.793 0.000) 2.416 1.023 ( 2.638 4.428 0.000) 5.154 1.096 ( 2.046 4.696 0.000) 5.122 1.100 ( -1.274 -2.229 0.000) 2.567 1.158 ( 4.512 0.492 0.000) 4.539 1.173 ( -3.643 -1.483 0.000) 3.934 1.207 ( -3.645 0.311 0.000) 3.659 1.293 ( -2.816 4.016 0.000) 4.905 1.320 ( -1.620 -1.594 0.000) 2.272 1.348 ( -1.346 -0.316 0.000) 1.383 1.454 ( -0.867 -1.732 0.000) 1.937 1.549 ( 2.397 3.204 0.000) 4.002 1.573 ( 0.340 3.053 0.000) 3.072 1.617 ( 0.482 -1.382 0.000) 1.464 1.644 ( 4.562 1.450 0.000) 4.787 1.750 ( -1.514 -1.211 0.000) 1.939 1.751 ( 1.801 -1.287 0.000) 2.214 1.758 ( -1.739 1.686 0.000) 2.422 1.764 ( -0.533 -1.433 0.000) 1.529 1.800 ( 1.714 -1.690 0.000) 2.407 1.802 ( -0.285 0.080 0.000) 0.296 1.812 ( 0.373 0.221 0.000) 0.434 1.838 ( 0.196 -1.000 0.000) 1.019 2.000 ( 1.479 3.032 0.000) 3.374 2.040 ( -2.285 3.359 0.000) 4.062 2.048 ( -0.341 3.782 0.000) 3.798 2.115 ( -0.749 -0.691 0.000) 1.019 2.156 ( -0.639 9.028 0.000) 9.051 2.266 ( -3.263 9.115 0.000) 9.682 2.296 ( -2.021 -3.899 0.000) 4.392 2.298 ( -2.228 -1.992 0.000) 2.989 2.426 ( 3.652 -2.494 0.000) 4.422 2.451 ( 1.059 -4.776 0.000) 4.892 2.452 ( 3.461 0.014 0.000) 3.461 2.504 ( -4.047 6.143 0.000) 7.357 2.600 ( -0.837 -1.234 0.000) 1.491 2.609 ( 0.256 1.187 0.000) 1.214 2.650 ( -0.544 0.518 0.000) 0.751 2.656 ( -0.508 -2.238 0.000) 2.295 2.764 ( -8.622 -1.823 0.000) 8.813 2.911 ( -4.878 -5.048 0.000) 7.020 3.034 ( 1.185 -0.421 0.000) 1.257 3.089 ( 5.388 -6.350 0.000) 8.328 3.132 ( -1.417 -0.450 0.000) 1.487 3.235 ( -1.993 -2.942 0.000) 3.553 3.440 ( 0.049 -1.678 0.000) 1.679 3.512 ( -0.839 -4.613 0.000) 4.689 ======================= Grid point 7 (6/36) ======================= q-point: ( 0.40 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 6.993 4.114 0.000) 8.113 0.451 ( 10.793 -2.623 0.000) 11.107 0.530 ( -0.598 5.055 0.000) 5.090 0.571 ( 0.186 4.666 0.000) 4.670 0.641 ( -6.059 0.831 0.000) 6.116 0.675 ( -7.784 -1.651 0.000) 7.958 0.713 ( 2.101 1.893 0.000) 2.828 0.766 ( 2.359 4.095 0.000) 4.726 0.808 ( 0.108 5.113 0.000) 5.114 0.824 ( 1.465 2.220 0.000) 2.660 0.883 ( 1.170 2.698 0.000) 2.941 0.921 ( -3.594 4.531 0.000) 5.784 0.964 ( 4.713 3.749 0.000) 6.022 1.006 ( 4.050 1.454 0.000) 4.303 1.055 ( -3.636 0.814 0.000) 3.726 1.094 ( -4.592 0.048 0.000) 4.592 1.094 ( 4.682 5.240 0.000) 7.027 1.161 ( 4.716 4.639 0.000) 6.615 1.180 ( -0.219 2.089 0.000) 2.100 1.206 ( -4.485 5.210 0.000) 6.874 1.226 ( 2.095 0.874 0.000) 2.270 1.297 ( 0.161 -0.988 0.000) 1.001 1.318 ( -2.463 0.948 0.000) 2.639 1.340 ( -7.404 1.990 0.000) 7.667 1.607 ( 4.161 -0.731 0.000) 4.224 1.643 ( 1.982 -1.581 0.000) 2.535 1.653 ( 4.135 2.547 0.000) 4.857 1.694 ( -3.401 -0.681 0.000) 3.469 1.707 ( -1.916 -1.391 0.000) 2.367 1.725 ( -2.454 2.277 0.000) 3.348 1.740 ( 3.228 2.175 0.000) 3.892 1.793 ( -1.606 1.352 0.000) 2.099 1.805 ( 0.549 -0.749 0.000) 0.929 1.806 ( 1.838 -3.154 0.000) 3.650 1.835 ( -0.054 -1.869 0.000) 1.870 1.843 ( 0.982 -3.311 0.000) 3.454 1.995 ( -1.291 4.449 0.000) 4.633 2.006 ( -1.275 4.030 0.000) 4.227 2.058 ( 1.680 1.212 0.000) 2.071 2.092 ( -1.545 -0.653 0.000) 1.677 2.158 ( 1.041 9.324 0.000) 9.382 2.197 ( -2.861 12.578 0.000) 12.900 2.264 ( -0.934 -3.388 0.000) 3.515 2.265 ( -0.999 -3.500 0.000) 3.640 2.468 ( 1.205 -4.159 0.000) 4.330 2.472 ( 0.756 -3.625 0.000) 3.703 2.497 ( 1.876 4.266 0.000) 4.660 2.534 ( 1.029 5.391 0.000) 5.488 2.591 ( -0.004 -0.935 0.000) 0.935 2.600 ( -0.884 -0.374 0.000) 0.960 2.642 ( -1.481 -2.586 0.000) 2.980 2.647 ( -0.275 -1.999 0.000) 2.018 2.671 ( 2.639 -1.682 0.000) 3.129 2.786 ( -7.322 -2.757 0.000) 7.824 3.064 ( 1.757 -0.380 0.000) 1.798 3.100 ( -1.800 -0.254 0.000) 1.818 3.167 ( 2.752 -7.066 0.000) 7.583 3.205 ( -1.448 -5.860 0.000) 6.037 3.451 ( 1.096 -2.521 0.000) 2.749 3.481 ( -1.865 -3.619 0.000) 4.071 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( 0.000 10.543 0.000) 10.543 0.568 ( 0.000 12.236 0.000) 12.236 0.666 ( 0.000 0.349 0.000) 0.349 0.686 ( 0.000 6.592 0.000) 6.592 0.735 ( 0.000 5.566 0.000) 5.566 0.766 ( 0.000 18.376 0.000) 18.376 0.782 ( 0.000 7.434 0.000) 7.434 0.825 ( 0.000 6.733 0.000) 6.733 0.936 ( 0.000 5.106 0.000) 5.106 0.938 ( 0.000 4.453 0.000) 4.453 1.011 ( 0.000 -1.138 0.000) 1.138 1.014 ( 0.000 3.545 0.000) 3.545 1.019 ( 0.000 4.268 0.000) 4.268 1.027 ( 0.000 2.593 0.000) 2.593 1.041 ( 0.000 -3.906 0.000) 3.906 1.086 ( 0.000 4.601 0.000) 4.601 1.096 ( 0.000 5.132 0.000) 5.132 1.195 ( 0.000 -2.196 0.000) 2.196 1.198 ( 0.000 -3.992 0.000) 3.992 1.242 ( 0.000 7.903 0.000) 7.903 1.290 ( 0.000 0.458 0.000) 0.458 1.291 ( 0.000 -3.196 0.000) 3.196 1.355 ( 0.000 -4.723 0.000) 4.723 1.370 ( 0.000 -0.907 0.000) 0.907 1.571 ( 0.000 -2.250 0.000) 2.250 1.629 ( 0.000 6.618 0.000) 6.618 1.660 ( 0.000 4.062 0.000) 4.062 1.688 ( 0.000 1.089 0.000) 1.089 1.697 ( 0.000 0.066 0.000) 0.066 1.736 ( 0.000 -2.936 0.000) 2.936 1.746 ( 0.000 -1.143 0.000) 1.143 1.749 ( 0.000 -3.482 0.000) 3.482 1.767 ( 0.000 1.683 0.000) 1.683 1.803 ( 0.000 0.451 0.000) 0.451 1.823 ( 0.000 -0.496 0.000) 0.496 1.877 ( 0.000 4.813 0.000) 4.813 2.020 ( 0.000 1.068 0.000) 1.068 2.106 ( 0.000 -1.130 0.000) 1.130 2.115 ( 0.000 2.067 0.000) 2.067 2.121 ( 0.000 2.870 0.000) 2.870 2.251 ( 0.000 -3.686 0.000) 3.686 2.255 ( 0.000 -3.726 0.000) 3.726 2.265 ( 0.000 -6.958 0.000) 6.958 2.291 ( 0.000 -7.550 0.000) 7.550 2.361 ( 0.000 7.710 0.000) 7.710 2.404 ( 0.000 4.582 0.000) 4.582 2.441 ( 0.000 3.530 0.000) 3.530 2.542 ( 0.000 -2.980 0.000) 2.980 2.571 ( 0.000 -2.536 0.000) 2.536 2.600 ( 0.000 -3.940 0.000) 3.940 2.619 ( 0.000 -0.495 0.000) 0.495 2.686 ( 0.000 -0.771 0.000) 0.771 2.783 ( 0.000 -6.586 0.000) 6.586 2.804 ( 0.000 -9.864 0.000) 9.864 2.898 ( 0.000 -4.730 0.000) 4.730 3.015 ( 0.000 -0.413 0.000) 0.413 3.126 ( 0.000 -1.257 0.000) 1.257 3.261 ( 0.000 -1.616 0.000) 1.616 3.390 ( 0.000 -6.328 0.000) 6.328 3.410 ( 0.000 -1.696 0.000) 1.696 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.20 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 2.944 9.467 0.000) 9.914 0.478 ( -4.454 12.536 0.000) 13.303 0.671 ( -1.089 5.485 0.000) 5.592 0.684 ( 1.441 2.042 0.000) 2.500 0.721 ( -1.290 7.433 0.000) 7.544 0.747 ( -1.507 5.211 0.000) 5.425 0.798 ( -6.060 -1.332 0.000) 6.204 0.857 ( -4.295 3.296 0.000) 5.414 0.882 ( 3.328 7.276 0.000) 8.001 0.921 ( -2.733 4.911 0.000) 5.620 0.936 ( 1.386 6.170 0.000) 6.324 1.002 ( 2.913 7.006 0.000) 7.587 1.038 ( 0.425 3.874 0.000) 3.898 1.070 ( -1.104 5.330 0.000) 5.443 1.072 ( -1.284 -0.980 0.000) 1.615 1.104 ( 3.572 0.535 0.000) 3.611 1.134 ( 3.900 4.152 0.000) 5.697 1.148 ( -2.351 -1.440 0.000) 2.757 1.209 ( 1.057 0.454 0.000) 1.150 1.254 ( 1.394 4.688 0.000) 4.891 1.290 ( 0.124 0.927 0.000) 0.935 1.310 ( 0.504 -2.712 0.000) 2.758 1.350 ( 0.771 0.856 0.000) 1.152 1.435 ( 2.434 -1.050 0.000) 2.651 1.586 ( 1.293 -1.772 0.000) 2.194 1.619 ( -1.594 3.382 0.000) 3.738 1.625 ( -0.595 2.457 0.000) 2.528 1.694 ( 2.245 3.226 0.000) 3.931 1.714 ( -2.412 -2.828 0.000) 3.717 1.730 ( -0.347 -1.725 0.000) 1.760 1.737 ( 0.058 -2.739 0.000) 2.740 1.763 ( 1.027 -1.846 0.000) 2.112 1.770 ( 1.426 3.076 0.000) 3.390 1.819 ( 1.038 0.989 0.000) 1.434 1.819 ( -0.424 -0.521 0.000) 0.671 1.869 ( -0.912 4.358 0.000) 4.453 2.026 ( 0.628 0.501 0.000) 0.803 2.089 ( -1.582 -0.977 0.000) 1.860 2.106 ( -1.612 2.115 0.000) 2.659 2.111 ( -0.693 1.994 0.000) 2.111 2.198 ( -2.757 -4.341 0.000) 5.143 2.231 ( -1.488 -3.365 0.000) 3.679 2.296 ( 1.097 -3.015 0.000) 3.209 2.309 ( 1.424 -6.954 0.000) 7.098 2.364 ( 1.156 4.482 0.000) 4.629 2.426 ( 1.665 4.780 0.000) 5.062 2.501 ( 4.420 1.354 0.000) 4.623 2.534 ( -0.534 -1.540 0.000) 1.630 2.566 ( -0.328 -2.115 0.000) 2.140 2.589 ( -1.015 -3.499 0.000) 3.643 2.622 ( 0.270 -0.624 0.000) 0.680 2.661 ( -2.257 -0.092 0.000) 2.259 2.740 ( -3.381 -0.272 0.000) 3.392 2.784 ( -1.954 -7.287 0.000) 7.544 2.931 ( 2.547 -8.551 0.000) 8.922 3.026 ( 1.056 -0.527 0.000) 1.180 3.116 ( -1.069 -1.500 0.000) 1.842 3.165 ( -6.438 -3.955 0.000) 7.556 3.402 ( -0.686 -2.214 0.000) 2.318 3.416 ( 0.571 -4.669 0.000) 4.703 ======================= Grid point 12 (9/36) ======================= q-point: ( 0.40 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 4.136 4.826 0.000) 6.355 0.545 ( 3.554 6.469 0.000) 7.381 0.626 ( -7.884 -1.394 0.000) 8.007 0.639 ( -2.683 5.129 0.000) 5.789 0.696 ( -0.838 5.401 0.000) 5.465 0.696 ( -1.175 6.758 0.000) 6.860 0.764 ( 2.654 2.722 0.000) 3.802 0.810 ( 1.097 0.391 0.000) 1.164 0.837 ( -3.686 1.621 0.000) 4.027 0.874 ( -3.433 2.667 0.000) 4.347 0.998 ( 1.213 5.309 0.000) 5.446 1.015 ( -1.175 4.290 0.000) 4.448 1.061 ( 1.156 4.566 0.000) 4.710 1.076 ( 0.532 0.927 0.000) 1.069 1.080 ( 1.898 5.045 0.000) 5.391 1.101 ( -1.871 1.081 0.000) 2.161 1.178 ( 5.157 2.558 0.000) 5.757 1.221 ( 4.307 4.481 0.000) 6.215 1.233 ( 0.156 3.690 0.000) 3.693 1.280 ( 1.224 -0.206 0.000) 1.241 1.290 ( -2.319 -0.761 0.000) 2.441 1.329 ( 4.096 7.457 0.000) 8.508 1.330 ( -3.269 3.679 0.000) 4.922 1.417 ( -3.811 4.292 0.000) 5.740 1.592 ( 1.012 0.217 0.000) 1.035 1.612 ( 0.855 -1.497 0.000) 1.723 1.661 ( -2.280 -2.372 0.000) 3.291 1.663 ( -0.407 -1.462 0.000) 1.517 1.726 ( 2.559 0.334 0.000) 2.581 1.740 ( 2.164 -1.470 0.000) 2.616 1.743 ( 0.396 -1.730 0.000) 1.775 1.776 ( -0.267 -2.939 0.000) 2.951 1.796 ( 0.352 0.696 0.000) 0.780 1.823 ( -1.521 3.070 0.000) 3.426 1.824 ( 1.431 3.071 0.000) 3.388 1.846 ( -0.811 2.848 0.000) 2.961 2.042 ( 1.031 -0.143 0.000) 1.041 2.055 ( -1.020 0.300 0.000) 1.063 2.070 ( -1.727 -0.253 0.000) 1.745 2.075 ( -2.429 0.120 0.000) 2.432 2.180 ( 0.702 -2.099 0.000) 2.213 2.203 ( -1.370 -2.164 0.000) 2.561 2.317 ( 1.126 -1.679 0.000) 2.022 2.329 ( 0.227 -4.921 0.000) 4.927 2.401 ( 2.228 2.800 0.000) 3.578 2.437 ( -0.986 4.788 0.000) 4.888 2.534 ( 0.739 -1.846 0.000) 1.989 2.552 ( -0.389 -4.829 0.000) 4.845 2.576 ( 1.539 -0.292 0.000) 1.567 2.581 ( 0.922 -1.463 0.000) 1.729 2.617 ( -1.651 -0.847 0.000) 1.856 2.625 ( -0.796 -0.743 0.000) 1.089 2.691 ( -0.029 6.030 0.000) 6.030 2.735 ( -2.927 -0.950 0.000) 3.077 2.985 ( 3.041 -10.618 0.000) 11.045 3.054 ( -4.228 -9.117 0.000) 10.050 3.055 ( 1.853 -0.538 0.000) 1.930 3.092 ( -1.852 -0.443 0.000) 1.904 3.393 ( 0.067 -3.173 0.000) 3.174 3.406 ( -1.036 -3.741 0.000) 3.882 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 0.000 9.844 0.000) 9.844 0.696 ( 0.000 2.319 0.000) 2.319 0.769 ( 0.000 -0.734 0.000) 0.734 0.770 ( 0.000 8.148 0.000) 8.148 0.784 ( 0.000 -3.135 0.000) 3.135 0.849 ( 0.000 -1.180 0.000) 1.180 0.874 ( 0.000 -2.007 0.000) 2.007 0.981 ( 0.000 -0.095 0.000) 0.095 0.989 ( 0.000 1.580 0.000) 1.580 1.013 ( 0.000 4.113 0.000) 4.113 1.031 ( 0.000 -2.605 0.000) 2.605 1.044 ( 0.000 4.060 0.000) 4.060 1.097 ( 0.000 13.390 0.000) 13.390 1.106 ( 0.000 4.709 0.000) 4.709 1.118 ( 0.000 -0.923 0.000) 0.923 1.125 ( 0.000 -1.360 0.000) 1.360 1.134 ( 0.000 7.192 0.000) 7.192 1.189 ( 0.000 4.405 0.000) 4.405 1.204 ( 0.000 3.134 0.000) 3.134 1.235 ( 0.000 -1.392 0.000) 1.392 1.253 ( 0.000 -5.558 0.000) 5.558 1.284 ( 0.000 -1.827 0.000) 1.827 1.344 ( 0.000 -1.370 0.000) 1.370 1.385 ( 0.000 6.186 0.000) 6.186 1.546 ( 0.000 0.081 0.000) 0.081 1.642 ( 0.000 -3.327 0.000) 3.327 1.661 ( 0.000 -4.692 0.000) 4.692 1.668 ( 0.000 -4.894 0.000) 4.894 1.676 ( 0.000 -1.978 0.000) 1.978 1.725 ( 0.000 -1.004 0.000) 1.004 1.748 ( 0.000 3.759 0.000) 3.759 1.755 ( 0.000 5.203 0.000) 5.203 1.824 ( 0.000 1.536 0.000) 1.536 1.839 ( 0.000 2.797 0.000) 2.797 1.843 ( 0.000 4.623 0.000) 4.623 1.955 ( 0.000 2.830 0.000) 2.830 2.026 ( 0.000 -0.395 0.000) 0.395 2.085 ( 0.000 -0.686 0.000) 0.686 2.128 ( 0.000 -0.478 0.000) 0.478 2.134 ( 0.000 -6.616 0.000) 6.616 2.144 ( 0.000 -4.977 0.000) 4.977 2.169 ( 0.000 0.857 0.000) 0.857 2.180 ( 0.000 -3.770 0.000) 3.770 2.198 ( 0.000 -2.229 0.000) 2.229 2.426 ( 0.000 -0.817 0.000) 0.817 2.459 ( 0.000 -2.973 0.000) 2.973 2.475 ( 0.000 -3.219 0.000) 3.219 2.519 ( 0.000 4.760 0.000) 4.760 2.526 ( 0.000 -1.664 0.000) 1.664 2.528 ( 0.000 -3.118 0.000) 3.118 2.595 ( 0.000 1.132 0.000) 1.132 2.605 ( 0.000 -10.174 0.000) 10.174 2.679 ( 0.000 -0.064 0.000) 0.064 2.717 ( 0.000 -0.094 0.000) 0.094 2.832 ( 0.000 -1.601 0.000) 1.601 3.011 ( 0.000 0.116 0.000) 0.116 3.098 ( 0.000 -1.718 0.000) 1.718 3.218 ( 0.000 -2.702 0.000) 2.702 3.283 ( 0.000 -4.631 0.000) 4.631 3.373 ( 0.000 -2.433 0.000) 2.433 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.20 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 1.118 8.644 0.000) 8.716 0.686 ( -4.032 2.652 0.000) 4.826 0.699 ( -6.603 -6.620 0.000) 9.350 0.712 ( -1.458 6.413 0.000) 6.577 0.783 ( 1.484 2.914 0.000) 3.270 0.826 ( -0.630 2.938 0.000) 3.005 0.861 ( -2.449 3.512 0.000) 4.281 0.895 ( -4.771 2.002 0.000) 5.174 0.942 ( -3.846 2.888 0.000) 4.809 1.010 ( -3.285 2.787 0.000) 4.308 1.058 ( -1.647 0.345 0.000) 1.683 1.076 ( 1.946 -3.514 0.000) 4.017 1.083 ( 2.584 2.881 0.000) 3.870 1.101 ( 0.545 3.599 0.000) 3.640 1.124 ( 0.899 0.973 0.000) 1.325 1.128 ( 0.027 3.042 0.000) 3.042 1.161 ( 0.539 4.114 0.000) 4.149 1.220 ( 3.139 3.391 0.000) 4.621 1.227 ( 1.345 -1.382 0.000) 1.929 1.256 ( 2.586 0.117 0.000) 2.589 1.266 ( 3.751 4.405 0.000) 5.786 1.345 ( 0.203 -1.822 0.000) 1.833 1.388 ( 6.311 -3.071 0.000) 7.018 1.410 ( 2.140 6.083 0.000) 6.448 1.562 ( 1.539 -0.166 0.000) 1.548 1.619 ( -1.348 -2.379 0.000) 2.734 1.644 ( -1.902 -4.151 0.000) 4.566 1.663 ( 0.104 -4.820 0.000) 4.821 1.695 ( 1.159 -2.014 0.000) 2.324 1.701 ( -2.956 4.195 0.000) 5.132 1.734 ( 0.682 -1.178 0.000) 1.361 1.753 ( -2.105 2.704 0.000) 3.427 1.836 ( 0.438 4.253 0.000) 4.275 1.844 ( 1.709 1.543 0.000) 2.302 1.862 ( 1.600 4.007 0.000) 4.315 1.941 ( -1.517 2.481 0.000) 2.908 2.024 ( -0.125 -0.633 0.000) 0.645 2.057 ( -2.120 -1.581 0.000) 2.645 2.107 ( -2.665 -2.460 0.000) 3.627 2.125 ( -1.587 -1.907 0.000) 2.481 2.138 ( 0.736 -1.503 0.000) 1.673 2.168 ( 0.615 -3.003 0.000) 3.065 2.188 ( 0.295 -3.364 0.000) 3.377 2.210 ( 0.495 -3.600 0.000) 3.633 2.440 ( 1.029 -2.239 0.000) 2.465 2.450 ( -0.663 -3.682 0.000) 3.741 2.464 ( -0.554 -1.681 0.000) 1.770 2.503 ( -0.630 -0.903 0.000) 1.101 2.545 ( 0.969 -0.679 0.000) 1.184 2.553 ( 1.988 -0.109 0.000) 1.991 2.604 ( 1.182 -1.091 0.000) 1.609 2.612 ( 0.121 -3.036 0.000) 3.038 2.684 ( -2.415 -4.505 0.000) 5.111 2.707 ( 3.050 -0.016 0.000) 3.050 2.868 ( 2.400 1.920 0.000) 3.074 3.020 ( 1.014 0.124 0.000) 1.022 3.053 ( -6.883 -4.265 0.000) 8.097 3.121 ( -3.166 -0.876 0.000) 3.285 3.338 ( 1.722 -3.678 0.000) 4.061 3.355 ( -1.495 -2.729 0.000) 3.112 ======================= Grid point 17 (12/36) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( -3.345 -2.672 0.000) 4.281 0.587 ( -3.572 4.302 0.000) 5.591 0.693 ( 2.157 7.231 0.000) 7.546 0.715 ( 0.160 2.558 0.000) 2.563 0.805 ( -1.995 3.329 0.000) 3.881 0.811 ( -2.204 3.834 0.000) 4.422 0.826 ( 1.029 4.425 0.000) 4.543 0.826 ( 0.351 3.964 0.000) 3.980 0.884 ( -1.151 2.780 0.000) 3.009 0.927 ( -4.204 2.778 0.000) 5.039 1.053 ( 0.736 0.803 0.000) 1.089 1.075 ( -1.235 2.241 0.000) 2.559 1.104 ( 0.956 -0.869 0.000) 1.292 1.115 ( -0.134 1.325 0.000) 1.331 1.125 ( -0.218 2.881 0.000) 2.889 1.127 ( -0.594 1.600 0.000) 1.706 1.200 ( 3.243 -1.634 0.000) 3.632 1.245 ( -0.820 -2.872 0.000) 2.987 1.295 ( 3.137 2.679 0.000) 4.125 1.302 ( 2.018 2.547 0.000) 3.249 1.327 ( 1.885 4.061 0.000) 4.477 1.348 ( -0.302 -1.655 0.000) 1.683 1.457 ( 2.252 4.598 0.000) 5.120 1.473 ( 1.438 0.039 0.000) 1.438 1.602 ( 2.298 1.158 0.000) 2.573 1.607 ( 0.036 -0.498 0.000) 0.499 1.614 ( -0.401 -1.938 0.000) 1.979 1.654 ( -1.342 -0.070 0.000) 1.344 1.664 ( -0.158 -5.611 0.000) 5.614 1.683 ( -3.718 1.127 0.000) 3.885 1.717 ( 0.897 -1.721 0.000) 1.940 1.737 ( -0.685 -1.355 0.000) 1.518 1.858 ( 1.725 4.266 0.000) 4.601 1.879 ( 1.472 2.030 0.000) 2.508 1.891 ( 0.771 2.886 0.000) 2.987 1.901 ( -2.215 2.563 0.000) 3.387 2.024 ( -0.108 -1.160 0.000) 1.165 2.025 ( -0.840 -1.281 0.000) 1.532 2.064 ( -0.931 -0.582 0.000) 1.098 2.084 ( -2.188 0.193 0.000) 2.197 2.157 ( 1.098 -1.297 0.000) 1.699 2.174 ( -0.430 -1.240 0.000) 1.313 2.197 ( 0.774 -6.563 0.000) 6.609 2.210 ( -0.414 -5.514 0.000) 5.529 2.441 ( -0.138 -4.788 0.000) 4.790 2.444 ( -0.325 -5.543 0.000) 5.552 2.470 ( 0.905 0.497 0.000) 1.032 2.489 ( -0.898 -1.210 0.000) 1.507 2.570 ( 1.710 -3.379 0.000) 3.787 2.584 ( 0.947 3.015 0.000) 3.160 2.605 ( -0.605 2.166 0.000) 2.248 2.615 ( -1.740 -0.766 0.000) 1.901 2.688 ( 4.757 -7.914 0.000) 9.234 2.765 ( 0.573 2.234 0.000) 2.307 2.888 ( -0.549 2.426 0.000) 2.487 2.902 ( -5.324 -5.200 0.000) 7.442 3.051 ( 1.970 0.411 0.000) 2.012 3.086 ( -1.543 -0.028 0.000) 1.543 3.332 ( -0.405 -3.219 0.000) 3.244 3.341 ( -0.815 -3.181 0.000) 3.284 ======================= Grid point 20 (13/36) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 0.000 -16.773 0.000) 16.773 0.597 ( 0.000 -14.991 0.000) 14.991 0.676 ( 0.000 -7.713 0.000) 7.713 0.710 ( 0.000 -13.209 0.000) 13.209 0.817 ( 0.000 8.417 0.000) 8.417 0.873 ( 0.000 0.482 0.000) 0.482 0.873 ( 0.000 3.812 0.000) 3.812 0.974 ( 0.000 -2.782 0.000) 2.782 0.993 ( 0.000 0.711 0.000) 0.711 1.016 ( 0.000 1.545 0.000) 1.545 1.035 ( 0.000 -1.368 0.000) 1.368 1.123 ( 0.000 7.203 0.000) 7.203 1.123 ( 0.000 3.967 0.000) 3.967 1.156 ( 0.000 -4.035 0.000) 4.035 1.166 ( 0.000 1.694 0.000) 1.694 1.188 ( 0.000 -1.341 0.000) 1.341 1.198 ( 0.000 -0.063 0.000) 0.063 1.249 ( 0.000 3.137 0.000) 3.137 1.266 ( 0.000 6.112 0.000) 6.112 1.269 ( 0.000 4.345 0.000) 4.345 1.293 ( 0.000 5.274 0.000) 5.274 1.310 ( 0.000 -2.431 0.000) 2.431 1.334 ( 0.000 6.687 0.000) 6.687 1.455 ( 0.000 0.835 0.000) 0.835 1.558 ( 0.000 -6.013 0.000) 6.013 1.560 ( 0.000 -4.260 0.000) 4.260 1.584 ( 0.000 1.783 0.000) 1.783 1.590 ( 0.000 -1.662 0.000) 1.662 1.635 ( 0.000 -1.795 0.000) 1.795 1.714 ( 0.000 -0.150 0.000) 0.150 1.800 ( 0.000 1.653 0.000) 1.653 1.818 ( 0.000 1.535 0.000) 1.535 1.857 ( 0.000 1.888 0.000) 1.888 1.921 ( 0.000 3.249 0.000) 3.249 1.926 ( 0.000 5.210 0.000) 5.210 1.971 ( 0.000 -0.976 0.000) 0.976 2.008 ( 0.000 -1.253 0.000) 1.253 2.026 ( 0.000 -3.967 0.000) 3.967 2.067 ( 0.000 -2.985 0.000) 2.985 2.069 ( 0.000 -2.475 0.000) 2.475 2.119 ( 0.000 -0.660 0.000) 0.660 2.131 ( 0.000 0.720 0.000) 0.720 2.157 ( 0.000 -2.209 0.000) 2.209 2.190 ( 0.000 0.911 0.000) 0.911 2.368 ( 0.000 -3.933 0.000) 3.933 2.372 ( 0.000 -5.093 0.000) 5.093 2.387 ( 0.000 -3.602 0.000) 3.602 2.436 ( 0.000 -7.044 0.000) 7.044 2.502 ( 0.000 0.704 0.000) 0.704 2.522 ( 0.000 1.294 0.000) 1.294 2.633 ( 0.000 0.571 0.000) 0.571 2.643 ( 0.000 7.295 0.000) 7.295 2.672 ( 0.000 -0.831 0.000) 0.831 2.753 ( 0.000 3.459 0.000) 3.459 2.827 ( 0.000 0.485 0.000) 0.485 3.027 ( 0.000 1.832 0.000) 1.832 3.049 ( 0.000 -3.844 0.000) 3.844 3.168 ( 0.000 -2.009 0.000) 2.009 3.212 ( 0.000 -2.936 0.000) 2.936 3.308 ( 0.000 -4.407 0.000) 4.407 ======================= Grid point 21 (14/36) ======================= q-point: ( 0.20 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( -4.125 -14.096 0.000) 14.688 0.547 ( -2.577 -13.516 0.000) 13.759 0.743 ( 3.134 -8.405 0.000) 8.970 0.774 ( 2.851 -9.751 0.000) 10.159 0.829 ( 1.523 5.871 0.000) 6.065 0.864 ( 0.084 6.158 0.000) 6.158 0.874 ( 0.110 1.179 0.000) 1.184 0.947 ( -2.876 2.425 0.000) 3.762 0.969 ( 0.516 -3.388 0.000) 3.427 1.017 ( -3.379 4.434 0.000) 5.574 1.020 ( -2.092 0.163 0.000) 2.099 1.091 ( 1.079 0.201 0.000) 1.098 1.122 ( -2.103 0.897 0.000) 2.286 1.132 ( -0.720 4.174 0.000) 4.236 1.167 ( -2.076 -0.691 0.000) 2.188 1.175 ( 1.144 -1.251 0.000) 1.695 1.203 ( 0.234 2.878 0.000) 2.888 1.224 ( -1.951 5.970 0.000) 6.280 1.269 ( 1.390 -0.628 0.000) 1.525 1.298 ( 1.917 3.694 0.000) 4.162 1.311 ( 0.822 -0.347 0.000) 0.893 1.350 ( 4.095 0.088 0.000) 4.095 1.370 ( 1.688 3.184 0.000) 3.604 1.469 ( 0.735 -0.609 0.000) 0.954 1.556 ( -0.151 -5.567 0.000) 5.569 1.568 ( 1.381 -3.232 0.000) 3.514 1.576 ( -0.908 -1.533 0.000) 1.781 1.595 ( 1.295 2.996 0.000) 3.264 1.648 ( 0.633 -2.388 0.000) 2.471 1.723 ( 0.738 0.095 0.000) 0.744 1.771 ( -2.189 2.685 0.000) 3.464 1.802 ( -2.150 1.827 0.000) 2.822 1.875 ( 1.627 1.804 0.000) 2.430 1.923 ( 0.249 4.042 0.000) 4.049 1.932 ( 0.324 3.219 0.000) 3.236 1.952 ( -1.557 -0.718 0.000) 1.714 2.005 ( -0.140 -1.395 0.000) 1.402 2.025 ( -0.383 -2.209 0.000) 2.242 2.066 ( -0.362 -1.091 0.000) 1.150 2.072 ( 0.491 -3.125 0.000) 3.163 2.108 ( -0.633 -1.745 0.000) 1.856 2.119 ( -0.861 -0.373 0.000) 0.938 2.159 ( -0.204 -2.129 0.000) 2.139 2.178 ( -1.225 0.527 0.000) 1.333 2.351 ( -0.545 -4.154 0.000) 4.190 2.366 ( -1.373 -3.955 0.000) 4.186 2.413 ( 2.952 -5.078 0.000) 5.874 2.444 ( 0.695 -5.538 0.000) 5.581 2.505 ( 0.212 -0.465 0.000) 0.512 2.517 ( -0.482 1.751 0.000) 1.816 2.629 ( -0.825 -0.688 0.000) 1.074 2.651 ( 0.009 2.870 0.000) 2.870 2.688 ( -2.587 5.332 0.000) 5.927 2.723 ( 5.133 1.770 0.000) 5.430 2.901 ( 3.672 0.493 0.000) 3.705 2.975 ( -7.175 -3.891 0.000) 8.162 3.039 ( 1.414 2.085 0.000) 2.519 3.116 ( -1.667 0.377 0.000) 1.709 3.267 ( 2.063 -3.790 0.000) 4.316 3.290 ( -1.566 -4.134 0.000) 4.421 ======================= Grid point 22 (15/36) ======================= q-point: ( 0.40 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 1.133 -10.286 0.000) 10.349 0.505 ( -2.320 -11.316 0.000) 11.551 0.757 ( 0.127 -2.357 0.000) 2.361 0.781 ( -1.429 -3.321 0.000) 3.615 0.859 ( 1.215 4.331 0.000) 4.499 0.883 ( 1.266 2.525 0.000) 2.824 0.892 ( -1.964 3.958 0.000) 4.418 0.903 ( 1.447 3.258 0.000) 3.565 0.945 ( -2.088 3.845 0.000) 4.375 0.970 ( -2.319 1.440 0.000) 2.730 1.014 ( 3.384 -3.829 0.000) 5.110 1.075 ( -2.701 -0.762 0.000) 2.807 1.098 ( -0.146 1.632 0.000) 1.639 1.120 ( -2.007 0.158 0.000) 2.013 1.158 ( 2.447 -0.686 0.000) 2.542 1.186 ( -0.262 -1.195 0.000) 1.224 1.203 ( -0.339 5.359 0.000) 5.370 1.208 ( -0.286 4.272 0.000) 4.282 1.293 ( 1.657 -3.327 0.000) 3.717 1.320 ( -0.233 -0.679 0.000) 0.718 1.341 ( 1.815 0.749 0.000) 1.963 1.372 ( -1.198 0.989 0.000) 1.553 1.427 ( 3.253 -2.871 0.000) 4.339 1.467 ( -0.947 -2.776 0.000) 2.933 1.559 ( 0.366 -4.471 0.000) 4.486 1.564 ( -0.257 -2.224 0.000) 2.239 1.603 ( 1.775 -0.952 0.000) 2.015 1.639 ( -1.605 -2.394 0.000) 2.882 1.646 ( 3.892 2.979 0.000) 4.901 1.726 ( -3.502 2.864 0.000) 4.524 1.736 ( 0.536 1.539 0.000) 1.629 1.749 ( -1.541 3.025 0.000) 3.395 1.909 ( 1.573 1.619 0.000) 2.257 1.925 ( -0.095 2.499 0.000) 2.501 1.928 ( -0.637 0.577 0.000) 0.860 1.931 ( -0.562 1.759 0.000) 1.847 2.009 ( 0.378 -0.491 0.000) 0.620 2.015 ( -0.386 -0.433 0.000) 0.580 2.064 ( 0.575 0.633 0.000) 0.855 2.078 ( -0.235 -1.354 0.000) 1.374 2.101 ( -0.101 -3.639 0.000) 3.641 2.107 ( -0.490 -2.265 0.000) 2.317 2.148 ( -0.612 -1.956 0.000) 2.049 2.149 ( -1.126 -1.179 0.000) 1.630 2.347 ( 0.007 -3.843 0.000) 3.843 2.349 ( -0.309 -3.648 0.000) 3.661 2.464 ( 1.374 -5.795 0.000) 5.956 2.466 ( 1.859 -4.089 0.000) 4.492 2.500 ( -1.138 -2.514 0.000) 2.759 2.500 ( -1.209 1.915 0.000) 2.265 2.624 ( 1.569 -0.628 0.000) 1.690 2.648 ( -0.452 1.369 0.000) 1.442 2.689 ( 2.356 5.604 0.000) 6.079 2.784 ( -4.539 0.655 0.000) 4.586 2.866 ( 1.888 -0.228 0.000) 1.901 2.923 ( -1.446 0.059 0.000) 1.447 3.077 ( 1.721 2.106 0.000) 2.720 3.097 ( -0.669 1.206 0.000) 1.379 3.266 ( -0.304 -3.677 0.000) 3.690 3.277 ( -0.671 -3.586 0.000) 3.648 ======================= Grid point 25 (16/36) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.237 ( 0.000 -11.679 0.000) 11.679 0.314 ( 0.000 -9.358 0.000) 9.358 0.383 ( 0.000 -18.579 0.000) 18.579 0.417 ( 0.000 -15.379 0.000) 15.379 0.882 ( 0.000 0.695 0.000) 0.695 0.903 ( 0.000 -1.028 0.000) 1.028 0.952 ( 0.000 3.607 0.000) 3.607 0.984 ( 0.000 5.256 0.000) 5.256 0.993 ( 0.000 -0.812 0.000) 0.812 1.029 ( 0.000 0.313 0.000) 0.313 1.063 ( 0.000 3.408 0.000) 3.408 1.093 ( 0.000 -2.026 0.000) 2.026 1.126 ( 0.000 -4.589 0.000) 4.589 1.137 ( 0.000 -3.708 0.000) 3.708 1.202 ( 0.000 2.202 0.000) 2.202 1.239 ( 0.000 6.668 0.000) 6.668 1.253 ( 0.000 -2.992 0.000) 2.992 1.268 ( 0.000 7.089 0.000) 7.089 1.336 ( 0.000 1.008 0.000) 1.008 1.350 ( 0.000 3.997 0.000) 3.997 1.361 ( 0.000 2.750 0.000) 2.750 1.372 ( 0.000 1.982 0.000) 1.982 1.381 ( 0.000 0.052 0.000) 0.052 1.427 ( 0.000 -3.853 0.000) 3.853 1.442 ( 0.000 -3.989 0.000) 3.989 1.465 ( 0.000 -3.937 0.000) 3.937 1.578 ( 0.000 0.446 0.000) 0.446 1.603 ( 0.000 -1.684 0.000) 1.684 1.654 ( 0.000 3.694 0.000) 3.694 1.704 ( 0.000 -1.371 0.000) 1.371 1.818 ( 0.000 0.506 0.000) 0.506 1.826 ( 0.000 -0.288 0.000) 0.288 1.897 ( 0.000 2.134 0.000) 2.134 1.937 ( 0.000 -2.123 0.000) 2.123 1.961 ( 0.000 1.110 0.000) 1.110 1.980 ( 0.000 -0.839 0.000) 0.839 1.981 ( 0.000 -0.641 0.000) 0.641 2.002 ( 0.000 -2.649 0.000) 2.649 2.014 ( 0.000 2.835 0.000) 2.835 2.045 ( 0.000 -0.563 0.000) 0.563 2.108 ( 0.000 -0.362 0.000) 0.362 2.118 ( 0.000 -1.515 0.000) 1.515 2.178 ( 0.000 2.754 0.000) 2.754 2.204 ( 0.000 0.228 0.000) 0.228 2.307 ( 0.000 -1.619 0.000) 1.619 2.309 ( 0.000 -1.784 0.000) 1.784 2.330 ( 0.000 -1.893 0.000) 1.893 2.339 ( 0.000 -2.947 0.000) 2.947 2.546 ( 0.000 3.350 0.000) 3.350 2.569 ( 0.000 3.267 0.000) 3.267 2.609 ( 0.000 -2.664 0.000) 2.664 2.632 ( 0.000 -2.893 0.000) 2.893 2.797 ( 0.000 8.118 0.000) 8.118 2.814 ( 0.000 2.133 0.000) 2.133 2.833 ( 0.000 -0.110 0.000) 0.110 2.944 ( 0.000 -6.825 0.000) 6.825 3.093 ( 0.000 5.050 0.000) 5.050 3.151 ( 0.000 0.097 0.000) 0.097 3.168 ( 0.000 -1.620 0.000) 1.620 3.205 ( 0.000 -6.031 0.000) 6.031 ======================= Grid point 26 (17/36) ======================= q-point: ( 0.20 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.245 ( 2.179 -4.347 0.000) 4.863 0.306 ( 0.386 -5.266 0.000) 5.281 0.459 ( 5.514 -18.636 0.000) 19.435 0.471 ( 3.986 -16.490 0.000) 16.965 0.893 ( 1.092 1.064 0.000) 1.524 0.913 ( 1.333 -0.649 0.000) 1.482 0.960 ( 0.697 3.505 0.000) 3.573 0.975 ( -0.873 4.755 0.000) 4.835 0.984 ( -0.927 0.991 0.000) 1.357 1.028 ( -0.611 -0.091 0.000) 0.617 1.064 ( -0.113 1.373 0.000) 1.378 1.098 ( 0.625 -0.711 0.000) 0.946 1.105 ( -3.236 -1.841 0.000) 3.723 1.145 ( 2.204 -4.392 0.000) 4.914 1.194 ( -3.061 5.727 0.000) 6.493 1.204 ( 0.147 2.498 0.000) 2.502 1.250 ( -2.732 6.497 0.000) 7.048 1.263 ( 0.893 -3.273 0.000) 3.393 1.304 ( -1.902 -2.742 0.000) 3.337 1.330 ( -2.126 2.234 0.000) 3.084 1.347 ( -0.247 4.475 0.000) 4.482 1.384 ( 1.032 0.905 0.000) 1.372 1.388 ( -0.243 -0.706 0.000) 0.747 1.416 ( 0.004 -2.670 0.000) 2.670 1.469 ( 1.996 -1.767 0.000) 2.665 1.506 ( 2.746 -3.428 0.000) 4.392 1.565 ( -1.019 0.636 0.000) 1.201 1.601 ( -0.500 -2.541 0.000) 2.590 1.669 ( 1.516 3.761 0.000) 4.055 1.719 ( 1.426 -1.200 0.000) 1.863 1.805 ( -1.042 1.042 0.000) 1.473 1.817 ( -1.413 -0.136 0.000) 1.419 1.915 ( 1.686 2.191 0.000) 2.764 1.942 ( 0.217 -0.289 0.000) 0.362 1.965 ( 0.394 1.193 0.000) 1.257 1.982 ( 0.103 -0.783 0.000) 0.790 1.984 ( 0.462 -1.469 0.000) 1.540 1.998 ( -1.044 2.852 0.000) 3.038 2.002 ( 0.187 -3.037 0.000) 3.043 2.044 ( -0.453 -2.003 0.000) 2.053 2.094 ( -0.857 0.867 0.000) 1.219 2.122 ( -0.158 -1.729 0.000) 1.736 2.149 ( -2.323 2.280 0.000) 3.255 2.182 ( -2.227 -0.688 0.000) 2.330 2.303 ( 0.102 -0.695 0.000) 0.702 2.321 ( -0.167 -0.204 0.000) 0.264 2.326 ( 1.415 -3.088 0.000) 3.397 2.356 ( 0.824 -3.417 0.000) 3.515 2.538 ( -0.473 2.917 0.000) 2.955 2.576 ( 0.336 3.824 0.000) 3.839 2.595 ( -0.962 -2.580 0.000) 2.753 2.645 ( 0.711 -2.786 0.000) 2.876 2.798 ( -0.158 5.284 0.000) 5.287 2.801 ( 0.757 5.257 0.000) 5.312 2.878 ( 2.146 -2.825 0.000) 3.547 2.896 ( -4.027 -4.502 0.000) 6.041 3.103 ( 1.021 4.398 0.000) 4.514 3.139 ( -0.314 2.096 0.000) 2.120 3.195 ( 1.313 -3.539 0.000) 3.775 3.198 ( -0.561 -5.203 0.000) 5.233 ======================= Grid point 27 (18/36) ======================= q-point: ( 0.40 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( 2.937 1.147 0.000) 3.153 0.327 ( 0.861 -0.488 0.000) 0.990 0.536 ( 2.170 -16.293 0.000) 16.437 0.540 ( 2.068 -17.096 0.000) 17.221 0.928 ( 2.766 2.605 0.000) 3.799 0.957 ( 0.938 3.302 0.000) 3.433 0.962 ( 1.115 0.519 0.000) 1.231 0.962 ( -0.399 2.524 0.000) 2.556 0.973 ( 0.162 2.656 0.000) 2.661 1.010 ( -0.173 -0.919 0.000) 0.935 1.012 ( -4.527 2.036 0.000) 4.963 1.052 ( -2.583 -2.354 0.000) 3.495 1.119 ( 1.223 2.154 0.000) 2.477 1.146 ( -1.841 3.459 0.000) 3.919 1.187 ( 0.800 -2.509 0.000) 2.634 1.198 ( -1.420 2.265 0.000) 2.673 1.217 ( 2.062 1.232 0.000) 2.402 1.266 ( -2.293 -2.109 0.000) 3.115 1.281 ( 0.807 -2.501 0.000) 2.628 1.298 ( -1.142 1.080 0.000) 1.572 1.347 ( 0.508 3.710 0.000) 3.745 1.368 ( -1.397 0.021 0.000) 1.398 1.406 ( 1.065 -1.048 0.000) 1.494 1.419 ( -0.188 -1.985 0.000) 1.994 1.510 ( 2.022 -0.059 0.000) 2.023 1.543 ( -1.361 0.399 0.000) 1.419 1.552 ( 1.892 -3.326 0.000) 3.826 1.582 ( -1.289 -3.069 0.000) 3.329 1.711 ( 2.738 3.176 0.000) 4.194 1.752 ( 1.713 -0.715 0.000) 1.856 1.770 ( -3.026 1.432 0.000) 3.347 1.782 ( -1.372 0.363 0.000) 1.419 1.943 ( 0.573 1.696 0.000) 1.791 1.956 ( 1.791 2.622 0.000) 3.175 1.961 ( -1.302 1.946 0.000) 2.342 1.974 ( 0.094 2.370 0.000) 2.372 1.991 ( 0.330 -1.953 0.000) 1.981 2.002 ( 0.063 -0.695 0.000) 0.697 2.019 ( 1.082 -3.221 0.000) 3.398 2.028 ( -0.530 -3.265 0.000) 3.308 2.086 ( 0.384 0.968 0.000) 1.041 2.107 ( -1.601 0.917 0.000) 1.846 2.111 ( -0.641 -1.766 0.000) 1.879 2.129 ( -2.681 -1.143 0.000) 2.915 2.312 ( 0.603 0.246 0.000) 0.651 2.320 ( -0.172 0.618 0.000) 0.642 2.355 ( 1.177 -4.271 0.000) 4.430 2.365 ( 0.079 -3.924 0.000) 3.925 2.540 ( 0.846 3.242 0.000) 3.350 2.566 ( -1.351 4.178 0.000) 4.392 2.596 ( 1.457 -2.298 0.000) 2.720 2.636 ( -1.749 -2.539 0.000) 3.083 2.800 ( 0.181 5.567 0.000) 5.570 2.814 ( -1.277 2.148 0.000) 2.499 2.851 ( 1.729 -1.448 0.000) 2.255 2.890 ( -1.054 -3.434 0.000) 3.592 3.126 ( 1.024 3.047 0.000) 3.214 3.136 ( -0.132 2.914 0.000) 2.917 3.193 ( 0.273 -3.788 0.000) 3.798 3.204 ( -0.341 -3.883 0.000) 3.898 ======================= Grid point 55 (19/36) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.199 ( 0.000 0.000 10.132) 10.132 0.229 ( 0.000 0.000 11.437) 11.437 0.364 ( 0.000 0.000 5.389) 5.389 0.404 ( 0.000 0.000 4.959) 4.959 0.432 ( 0.000 0.000 -9.160) 9.160 0.597 ( 0.000 0.000 3.766) 3.766 0.638 ( 0.000 0.000 -4.430) 4.430 0.719 ( 0.000 0.000 -7.916) 7.916 0.811 ( 0.000 0.000 3.927) 3.927 0.830 ( 0.000 0.000 -0.444) 0.444 0.845 ( 0.000 0.000 -4.717) 4.717 0.858 ( 0.000 0.000 -0.981) 0.981 0.904 ( 0.000 0.000 0.645) 0.645 0.929 ( 0.000 0.000 -1.724) 1.724 1.027 ( 0.000 0.000 0.269) 0.269 1.038 ( 0.000 0.000 -1.005) 1.005 1.082 ( 0.000 0.000 3.139) 3.139 1.142 ( 0.000 0.000 -2.159) 2.159 1.269 ( 0.000 0.000 0.100) 0.100 1.270 ( 0.000 0.000 -0.029) 0.029 1.355 ( 0.000 0.000 0.139) 0.139 1.359 ( 0.000 0.000 0.153) 0.153 1.378 ( 0.000 0.000 5.008) 5.008 1.453 ( 0.000 0.000 0.171) 0.171 1.458 ( 0.000 0.000 -0.303) 0.303 1.489 ( 0.000 0.000 -5.998) 5.998 1.616 ( 0.000 0.000 2.770) 2.770 1.676 ( 0.000 0.000 -3.104) 3.104 1.719 ( 0.000 0.000 4.129) 4.129 1.749 ( 0.000 0.000 0.934) 0.934 1.769 ( 0.000 0.000 -0.960) 0.960 1.775 ( 0.000 0.000 -1.666) 1.666 1.806 ( 0.000 0.000 -0.065) 0.065 1.812 ( 0.000 0.000 -0.591) 0.591 1.850 ( 0.000 0.000 0.308) 0.308 1.855 ( 0.000 0.000 -0.215) 0.215 1.960 ( 0.000 0.000 3.561) 3.561 1.996 ( 0.000 0.000 -0.494) 0.494 2.014 ( 0.000 0.000 0.601) 0.601 2.026 ( 0.000 0.000 -0.593) 0.593 2.078 ( 0.000 0.000 0.825) 0.825 2.109 ( 0.000 0.000 -1.740) 1.740 2.304 ( 0.000 0.000 4.373) 4.373 2.357 ( 0.000 0.000 0.075) 0.075 2.358 ( 0.000 0.000 -0.076) 0.076 2.386 ( 0.000 0.000 -3.369) 3.369 2.496 ( 0.000 0.000 -0.001) 0.001 2.496 ( 0.000 0.000 0.004) 0.004 2.598 ( 0.000 0.000 -0.333) 0.333 2.600 ( 0.000 0.000 0.443) 0.443 2.636 ( 0.000 0.000 -0.045) 0.045 2.641 ( 0.000 0.000 -1.685) 1.685 2.781 ( 0.000 0.000 4.651) 4.651 2.887 ( 0.000 0.000 -6.186) 6.186 3.017 ( 0.000 0.000 0.205) 0.205 3.019 ( 0.000 0.000 0.033) 0.033 3.254 ( 0.000 0.000 7.152) 7.152 3.386 ( 0.000 0.000 -6.003) 6.003 3.594 ( 0.000 0.000 1.831) 1.831 3.620 ( 0.000 0.000 -0.887) 0.887 ======================= Grid point 56 (20/36) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.244 ( 5.348 0.000 6.555) 8.459 0.356 ( 10.164 0.000 6.572) 12.104 0.404 ( 2.131 0.000 -7.766) 8.053 0.497 ( 5.825 0.000 -7.085) 9.172 0.520 ( 8.806 0.000 9.977) 13.307 0.573 ( -0.939 0.000 4.729) 4.822 0.624 ( -2.479 0.000 -4.687) 5.302 0.756 ( 3.501 0.000 -6.317) 7.222 0.804 ( -1.429 0.000 2.156) 2.587 0.826 ( -3.429 0.000 -0.343) 3.446 0.866 ( 4.518 0.000 -0.443) 4.540 0.890 ( 2.988 0.000 -4.093) 5.067 0.907 ( 1.133 0.000 1.908) 2.219 0.952 ( 2.201 0.000 -2.182) 3.099 0.959 ( -4.056 0.000 1.426) 4.300 0.993 ( -2.272 0.000 -0.859) 2.429 1.167 ( 4.426 0.000 0.554) 4.460 1.175 ( 2.256 0.000 0.181) 2.263 1.189 ( -6.012 0.000 0.855) 6.072 1.206 ( -5.288 0.000 -0.791) 5.347 1.291 ( -5.415 0.000 4.758) 7.208 1.336 ( -1.531 0.000 -0.202) 1.545 1.355 ( -1.440 0.000 0.692) 1.597 1.420 ( -5.651 0.000 -5.147) 7.644 1.515 ( 4.876 0.000 0.482) 4.900 1.526 ( 5.053 0.000 -0.554) 5.083 1.656 ( 2.854 0.000 1.423) 3.189 1.671 ( 0.038 0.000 1.249) 1.250 1.736 ( -1.494 0.000 0.855) 1.722 1.749 ( 0.949 0.000 -0.352) 1.012 1.753 ( -1.671 0.000 -0.818) 1.860 1.780 ( -0.993 0.000 -1.976) 2.212 1.826 ( 1.541 0.000 1.712) 2.303 1.833 ( 1.786 0.000 0.931) 2.014 1.871 ( 2.051 0.000 0.213) 2.062 1.875 ( 1.963 0.000 -0.175) 1.970 1.927 ( -2.251 0.000 2.191) 3.141 1.956 ( -2.244 0.000 -0.206) 2.253 2.007 ( -0.610 0.000 0.385) 0.721 2.016 ( -1.025 0.000 -0.378) 1.092 2.073 ( -0.617 0.000 0.404) 0.737 2.100 ( -0.577 0.000 -1.862) 1.949 2.343 ( -1.397 0.000 0.053) 1.398 2.344 ( -1.211 0.000 -0.056) 1.213 2.369 ( 4.252 0.000 0.765) 4.320 2.400 ( 2.198 0.000 -1.584) 2.709 2.502 ( 0.530 0.000 0.050) 0.532 2.503 ( 0.589 0.000 -0.050) 0.591 2.608 ( 1.596 0.000 1.619) 2.273 2.622 ( 1.593 0.000 0.245) 1.612 2.651 ( 1.113 0.000 1.086) 1.556 2.689 ( -0.009 0.000 -0.839) 0.839 2.768 ( -4.475 0.000 -0.684) 4.527 2.813 ( -1.320 0.000 -5.830) 5.977 3.005 ( -0.909 0.000 0.734) 1.168 3.043 ( 0.686 0.000 -3.485) 3.552 3.274 ( 2.014 0.000 6.986) 7.270 3.397 ( 0.970 0.000 -5.270) 5.359 3.484 ( -7.308 0.000 7.791) 10.682 3.561 ( -3.611 0.000 -1.193) 3.803 ======================= Grid point 57 (21/36) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( 6.954 0.000 0.502) 6.972 0.443 ( 1.658 0.000 -3.949) 4.282 0.491 ( -3.135 0.000 -1.062) 3.310 0.538 ( -5.416 0.000 -5.725) 7.881 0.557 ( 9.702 0.000 2.866) 10.116 0.625 ( 6.525 0.000 -3.583) 7.444 0.724 ( -6.766 0.000 0.838) 6.818 0.740 ( 8.814 0.000 6.106) 10.723 0.742 ( -4.801 0.000 -0.720) 4.854 0.826 ( 2.258 0.000 -1.477) 2.698 0.884 ( -2.863 0.000 2.129) 3.568 0.910 ( -2.757 0.000 1.233) 3.021 0.962 ( 4.222 0.000 2.460) 4.887 0.984 ( 5.558 0.000 -1.030) 5.652 1.003 ( 4.872 0.000 -3.605) 6.061 1.009 ( 3.189 0.000 -2.092) 3.814 1.070 ( -5.380 0.000 1.677) 5.636 1.102 ( -4.981 0.000 -1.376) 5.168 1.175 ( -3.831 0.000 2.425) 4.534 1.197 ( -1.425 0.000 0.295) 1.455 1.257 ( 2.410 0.000 1.972) 3.114 1.286 ( -3.175 0.000 -0.483) 3.211 1.313 ( -1.687 0.000 0.662) 1.812 1.330 ( -2.345 0.000 -0.767) 2.467 1.610 ( 4.538 0.000 0.560) 4.572 1.623 ( 4.548 0.000 -0.676) 4.598 1.686 ( 1.698 0.000 1.680) 2.389 1.690 ( -3.114 0.000 0.758) 3.205 1.704 ( -3.292 0.000 -0.635) 3.352 1.708 ( 2.033 0.000 -0.866) 2.210 1.737 ( -1.881 0.000 0.259) 1.899 1.752 ( -1.194 0.000 -1.887) 2.233 1.834 ( 0.603 0.000 1.578) 1.689 1.859 ( -1.014 0.000 -0.183) 1.031 1.906 ( 0.338 0.000 0.494) 0.599 1.916 ( 1.974 0.000 0.131) 1.978 1.919 ( 1.827 0.000 -0.114) 1.831 1.921 ( -1.041 0.000 -1.003) 1.446 1.992 ( -0.827 0.000 0.025) 0.827 1.993 ( -1.044 0.000 -0.023) 1.045 2.070 ( 0.403 0.000 -0.238) 0.468 2.085 ( -0.922 0.000 -1.414) 1.688 2.316 ( -0.916 0.000 0.092) 0.921 2.318 ( -1.056 0.000 -0.091) 1.060 2.440 ( 3.090 0.000 0.880) 3.213 2.457 ( 2.083 0.000 -0.832) 2.243 2.512 ( 0.388 0.000 0.039) 0.390 2.513 ( 0.314 0.000 -0.043) 0.316 2.616 ( -1.329 0.000 1.221) 1.805 2.623 ( -2.668 0.000 0.914) 2.820 2.670 ( 0.862 0.000 0.218) 0.889 2.679 ( 0.264 0.000 -0.421) 0.497 2.704 ( 2.072 0.000 3.077) 3.709 2.780 ( -3.754 0.000 -3.584) 5.190 3.008 ( 1.178 0.000 -1.848) 2.191 3.034 ( -1.209 0.000 -3.866) 4.051 3.321 ( 2.510 0.000 6.116) 6.611 3.375 ( -3.319 0.000 6.207) 7.039 3.435 ( 2.016 0.000 -3.316) 3.881 3.489 ( -3.366 0.000 -3.434) 4.808 ======================= Grid point 60 (22/36) ======================= q-point: ( 0.00 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.259 ( 0.000 6.082 7.065) 9.322 0.351 ( 0.000 11.347 3.581) 11.899 0.474 ( 0.000 4.200 -8.885) 9.828 0.488 ( 0.000 9.008 -5.593) 10.603 0.558 ( 0.000 13.148 10.748) 16.982 0.661 ( 0.000 6.549 3.810) 7.577 0.674 ( 0.000 3.840 -2.507) 4.586 0.760 ( 0.000 4.068 -1.047) 4.201 0.840 ( 0.000 3.264 2.043) 3.851 0.860 ( 0.000 3.178 -0.040) 3.178 0.894 ( 0.000 2.856 -2.257) 3.640 0.909 ( 0.000 5.703 -6.444) 8.605 0.961 ( 0.000 4.885 0.332) 4.897 0.975 ( 0.000 4.060 -1.133) 4.215 1.023 ( 0.000 0.626 1.059) 1.230 1.046 ( 0.000 1.231 -1.896) 2.261 1.079 ( 0.000 -0.104 3.153) 3.155 1.125 ( 0.000 -1.127 -0.983) 1.496 1.248 ( 0.000 -2.071 0.189) 2.080 1.252 ( 0.000 -1.956 -0.300) 1.979 1.338 ( 0.000 -1.629 2.478) 2.966 1.340 ( 0.000 -1.344 0.443) 1.415 1.363 ( 0.000 -0.364 -0.256) 0.445 1.399 ( 0.000 -3.249 -2.517) 4.110 1.527 ( 0.000 5.912 1.735) 6.162 1.568 ( 0.000 5.630 -2.113) 6.013 1.609 ( 0.000 1.212 1.623) 2.026 1.655 ( 0.000 -0.496 -2.946) 2.988 1.680 ( 0.000 -2.349 3.181) 3.954 1.742 ( 0.000 -1.784 -3.098) 3.575 1.787 ( 0.000 -1.491 0.340) 1.529 1.787 ( 0.000 -0.264 0.490) 0.557 1.796 ( 0.000 1.225 0.680) 1.401 1.799 ( 0.000 1.989 0.165) 1.996 1.820 ( 0.000 -1.254 2.394) 2.703 1.855 ( 0.000 -0.197 -0.368) 0.417 2.020 ( 0.000 1.559 3.555) 3.882 2.053 ( 0.000 3.240 0.059) 3.241 2.064 ( 0.000 3.069 0.125) 3.072 2.098 ( 0.000 0.004 -2.514) 2.514 2.189 ( 0.000 9.912 2.919) 10.333 2.292 ( 0.000 4.973 -6.738) 8.374 2.316 ( 0.000 -2.047 0.403) 2.086 2.319 ( 0.000 -2.950 -0.022) 2.950 2.360 ( 0.000 3.622 4.202) 5.548 2.417 ( 0.000 -2.438 -0.919) 2.606 2.447 ( 0.000 -3.901 1.153) 4.068 2.551 ( 0.000 8.923 -9.067) 12.721 2.597 ( 0.000 -0.901 1.331) 1.607 2.614 ( 0.000 -0.646 -0.540) 0.842 2.629 ( 0.000 -1.154 -1.817) 2.152 2.632 ( 0.000 1.953 -5.337) 5.683 2.760 ( 0.000 -2.081 4.213) 4.699 2.857 ( 0.000 -3.039 -5.695) 6.455 2.985 ( 0.000 -3.195 0.337) 3.212 2.992 ( 0.000 -2.676 -0.267) 2.689 3.236 ( 0.000 -1.718 6.838) 7.050 3.366 ( 0.000 -1.983 -6.074) 6.390 3.484 ( 0.000 -9.011 6.069) 10.864 3.528 ( 0.000 -5.794 0.281) 5.800 ======================= Grid point 61 (23/36) ======================= q-point: ( 0.20 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( 4.345 5.300 6.120) 9.188 0.350 ( 4.698 5.899 5.502) 9.335 0.477 ( 0.711 6.069 -6.145) 8.666 0.517 ( 3.057 2.966 -7.914) 8.988 0.615 ( -1.879 5.468 0.539) 5.807 0.652 ( -2.772 3.072 -3.169) 5.212 0.696 ( 7.734 11.660 7.576) 15.911 0.786 ( 0.993 2.031 0.924) 2.442 0.840 ( 1.348 3.999 0.190) 4.224 0.853 ( -3.394 2.577 -0.603) 4.304 0.895 ( 2.073 3.110 -0.360) 3.755 0.929 ( -0.883 3.948 -3.327) 5.238 0.940 ( 0.782 2.280 2.202) 3.265 0.990 ( 0.477 2.542 -0.702) 2.680 1.003 ( 0.408 4.750 -1.279) 4.936 1.014 ( 0.003 3.572 -1.412) 3.841 1.141 ( 0.328 -1.839 1.942) 2.695 1.162 ( 4.018 -0.142 0.221) 4.026 1.182 ( -3.177 -1.006 0.171) 3.337 1.194 ( -3.797 -0.629 -1.311) 4.065 1.321 ( -1.539 -1.158 1.041) 2.190 1.331 ( -2.092 1.096 0.933) 2.539 1.353 ( -1.786 0.498 1.464) 2.363 1.413 ( -2.070 -0.036 -3.416) 3.995 1.547 ( 2.465 2.740 0.314) 3.698 1.561 ( 2.450 2.789 -0.901) 3.820 1.649 ( 2.329 0.223 1.489) 2.773 1.666 ( 1.829 0.864 1.469) 2.500 1.703 ( 1.422 -1.994 -0.736) 2.557 1.744 ( -0.645 -1.433 -2.425) 2.889 1.771 ( -1.170 1.105 0.861) 1.825 1.782 ( -0.549 0.302 0.136) 0.641 1.800 ( -0.045 -0.025 0.537) 0.539 1.802 ( 0.787 -0.833 0.104) 1.150 1.819 ( 0.026 -1.048 1.828) 2.107 1.854 ( -0.368 -1.221 -0.427) 1.345 2.023 ( 0.122 1.795 2.170) 2.818 2.043 ( -1.815 3.540 0.163) 3.982 2.047 ( -0.617 3.029 0.334) 3.109 2.089 ( -0.817 0.082 -2.474) 2.607 2.172 ( -1.088 9.571 1.961) 9.830 2.232 ( -3.621 9.172 -3.482) 10.457 2.301 ( -1.495 -1.676 0.697) 2.351 2.306 ( -1.869 -1.714 0.203) 2.544 2.421 ( 3.783 0.549 0.430) 3.847 2.441 ( 2.167 -1.676 -0.888) 2.880 2.458 ( 1.410 -1.922 0.497) 2.435 2.478 ( -1.574 3.819 -1.746) 4.484 2.616 ( 0.820 -0.458 0.780) 1.221 2.619 ( 1.221 -0.539 1.789) 2.232 2.637 ( 0.844 -1.122 -0.405) 1.462 2.675 ( -0.611 -1.141 -1.148) 1.730 2.743 ( -3.849 -2.405 -0.701) 4.592 2.793 ( -2.319 -1.970 -5.758) 6.512 2.988 ( -0.120 -1.719 -0.026) 1.723 3.015 ( 1.240 -3.107 -2.943) 4.456 3.247 ( 1.175 -2.597 7.070) 7.623 3.372 ( 0.515 -3.117 -4.897) 5.828 3.411 ( -4.811 -5.307 7.509) 10.377 3.503 ( -2.653 -5.099 -1.975) 6.077 ======================= Grid point 62 (24/36) ======================= q-point: ( 0.40 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( 5.694 4.198 1.432) 7.218 0.495 ( 1.360 3.265 -0.121) 3.539 0.507 ( 4.104 1.942 -3.108) 5.502 0.545 ( -0.585 3.630 -1.192) 3.866 0.566 ( -1.259 1.455 -1.160) 2.247 0.639 ( 5.254 1.638 -4.900) 7.369 0.710 ( -7.722 -1.065 2.180) 8.094 0.753 ( -5.236 1.210 -2.185) 5.801 0.834 ( 3.773 5.978 3.891) 8.069 0.879 ( -0.125 4.360 0.623) 4.406 0.927 ( 1.463 4.105 2.356) 4.954 0.941 ( 1.001 3.245 1.988) 3.935 0.968 ( 2.643 2.228 0.885) 3.568 1.000 ( 2.168 2.450 -0.404) 3.296 1.027 ( -1.293 1.555 -2.124) 2.933 1.047 ( 0.331 1.750 -2.504) 3.073 1.114 ( 0.872 4.016 0.656) 4.161 1.135 ( 2.284 4.650 -1.595) 5.421 1.200 ( 0.552 0.114 0.957) 1.111 1.207 ( -2.295 1.665 0.393) 2.862 1.269 ( -0.353 2.611 2.653) 3.739 1.296 ( -1.179 -0.501 0.138) 1.288 1.317 ( -2.489 -0.919 -1.020) 2.842 1.318 ( -4.676 2.609 -1.030) 5.453 1.616 ( 4.045 -0.322 0.915) 4.159 1.637 ( 3.487 0.625 -0.938) 3.665 1.679 ( 1.478 0.185 2.108) 2.582 1.698 ( -3.065 -0.600 0.265) 3.134 1.710 ( -0.829 -0.046 0.017) 0.831 1.725 ( 2.794 1.911 -0.836) 3.486 1.739 ( -2.290 2.584 0.791) 3.542 1.765 ( -1.263 1.669 -1.832) 2.781 1.806 ( 0.762 -1.639 1.078) 2.104 1.823 ( 0.113 -2.066 -0.028) 2.070 1.835 ( 1.058 -2.473 0.152) 2.694 1.841 ( 0.115 -3.005 -0.258) 3.018 2.002 ( -1.361 4.528 0.655) 4.773 2.009 ( -1.522 4.240 0.177) 4.508 2.052 ( 0.918 0.605 -0.190) 1.115 2.071 ( -0.983 -0.052 -1.768) 2.023 2.164 ( 0.355 10.317 0.649) 10.344 2.183 ( -1.518 11.968 -1.152) 12.118 2.264 ( -1.445 -3.926 0.118) 4.185 2.267 ( -1.506 -3.055 -0.059) 3.407 2.469 ( 1.148 -4.009 0.159) 4.173 2.472 ( 0.798 -3.989 -0.067) 4.069 2.501 ( 3.013 4.292 0.473) 5.266 2.515 ( 2.915 4.349 -1.044) 5.339 2.612 ( -2.041 -0.666 1.009) 2.372 2.617 ( -3.213 -0.221 1.024) 3.380 2.647 ( 0.151 -2.348 0.209) 2.362 2.654 ( -0.746 -2.431 -0.168) 2.549 2.681 ( 2.558 -2.050 2.495) 4.119 2.751 ( -3.320 -2.837 -3.480) 5.584 2.997 ( 1.021 -1.206 -2.147) 2.665 3.017 ( -0.746 -1.981 -3.753) 4.309 3.279 ( 2.053 -4.176 7.028) 8.429 3.328 ( -3.108 -5.149 7.671) 9.747 3.399 ( 1.740 -2.795 -4.822) 5.839 3.445 ( -2.891 -3.948 -3.977) 6.305 ======================= Grid point 65 (25/36) ======================= q-point: ( 0.00 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 0.000 9.688 1.097) 9.750 0.524 ( 0.000 6.488 -7.381) 9.827 0.612 ( 0.000 9.549 1.427) 9.655 0.660 ( 0.000 8.372 -2.422) 8.715 0.765 ( 0.000 4.444 0.782) 4.513 0.773 ( 0.000 6.583 -0.373) 6.594 0.846 ( 0.000 3.647 2.344) 4.336 0.852 ( 0.000 12.611 5.005) 13.568 0.935 ( 0.000 1.421 -2.816) 3.154 0.940 ( 0.000 7.184 -0.679) 7.217 0.955 ( 0.000 6.774 2.276) 7.146 1.017 ( 0.000 4.339 -0.342) 4.353 1.034 ( 0.000 2.949 0.487) 2.989 1.046 ( 0.000 -1.999 0.359) 2.031 1.052 ( 0.000 5.032 -3.089) 5.905 1.061 ( 0.000 0.380 -0.639) 0.743 1.117 ( 0.000 4.981 2.985) 5.807 1.172 ( 0.000 4.403 -2.967) 5.310 1.198 ( 0.000 -2.471 0.103) 2.473 1.201 ( 0.000 -1.437 -0.541) 1.536 1.303 ( 0.000 -2.522 1.371) 2.871 1.321 ( 0.000 -0.177 0.816) 0.835 1.340 ( 0.000 -2.837 -0.846) 2.960 1.347 ( 0.000 -1.367 -1.882) 2.326 1.616 ( 0.000 -2.267 3.537) 4.201 1.646 ( 0.000 4.994 1.370) 5.179 1.668 ( 0.000 3.147 0.767) 3.239 1.668 ( 0.000 1.466 -1.641) 2.200 1.677 ( 0.000 3.809 -1.021) 3.944 1.715 ( 0.000 -0.124 -3.521) 3.523 1.739 ( 0.000 -3.135 0.250) 3.145 1.746 ( 0.000 -2.713 -0.341) 2.735 1.791 ( 0.000 -1.040 2.276) 2.502 1.810 ( 0.000 -0.747 1.642) 1.804 1.851 ( 0.000 0.335 0.257) 0.422 1.867 ( 0.000 3.506 -1.036) 3.655 2.037 ( 0.000 0.540 1.973) 2.046 2.081 ( 0.000 -0.370 -2.054) 2.087 2.121 ( 0.000 2.029 0.207) 2.040 2.122 ( 0.000 2.708 0.043) 2.708 2.239 ( 0.000 -4.013 -0.976) 4.130 2.241 ( 0.000 -4.616 -0.841) 4.692 2.265 ( 0.000 -5.049 0.159) 5.051 2.269 ( 0.000 -4.163 -0.380) 4.180 2.405 ( 0.000 3.979 1.226) 4.163 2.429 ( 0.000 3.882 -1.116) 4.039 2.476 ( 0.000 3.311 7.862) 8.531 2.558 ( 0.000 -2.746 1.531) 3.144 2.565 ( 0.000 -3.026 -0.722) 3.111 2.596 ( 0.000 -2.515 -0.024) 2.515 2.609 ( 0.000 -0.968 -1.034) 1.417 2.668 ( 0.000 -1.925 -9.285) 9.482 2.713 ( 0.000 -2.234 2.539) 3.382 2.774 ( 0.000 -5.396 -3.301) 6.325 2.908 ( 0.000 -4.141 1.023) 4.265 2.944 ( 0.000 -1.337 -3.204) 3.472 3.196 ( 0.000 -2.248 5.833) 6.252 3.314 ( 0.000 -3.477 -5.671) 6.652 3.352 ( 0.000 -4.851 5.503) 7.336 3.418 ( 0.000 -4.701 -1.239) 4.862 ======================= Grid point 66 (26/36) ======================= q-point: ( 0.20 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( 2.929 8.266 1.789) 8.950 0.526 ( -0.208 8.923 -0.467) 8.938 0.584 ( -0.229 6.314 -2.744) 6.888 0.640 ( -1.303 8.013 -3.765) 8.949 0.723 ( -4.838 4.046 -1.464) 6.475 0.727 ( -3.228 4.169 -1.391) 5.453 0.818 ( -2.769 2.723 3.609) 5.302 0.870 ( -1.850 4.007 -1.401) 4.630 0.918 ( -3.556 1.584 3.809) 5.446 0.956 ( 2.533 7.247 3.260) 8.341 0.972 ( 0.396 3.095 0.514) 3.163 0.992 ( 2.797 8.278 0.917) 8.786 1.013 ( 0.616 3.151 -2.413) 4.017 1.053 ( 0.198 2.679 -2.479) 3.655 1.082 ( -0.472 2.920 0.643) 3.027 1.102 ( 0.601 3.461 -1.779) 3.938 1.134 ( 2.340 1.111 2.918) 3.902 1.163 ( 1.126 -0.193 0.808) 1.399 1.195 ( 0.576 1.933 -1.181) 2.337 1.213 ( 1.937 5.435 -3.125) 6.562 1.287 ( -0.618 -1.740 0.508) 1.915 1.305 ( -0.813 -2.055 -1.046) 2.445 1.374 ( 2.062 0.009 1.988) 2.864 1.412 ( 2.473 -0.662 -1.859) 3.164 1.606 ( -1.788 2.745 0.409) 3.301 1.614 ( -1.454 2.954 -0.653) 3.357 1.638 ( 1.318 -1.373 2.795) 3.382 1.688 ( 1.110 -0.352 -1.444) 1.855 1.727 ( 0.315 0.984 0.394) 1.105 1.732 ( 1.599 1.795 0.393) 2.436 1.743 ( 1.103 -1.232 0.055) 1.655 1.745 ( 0.680 -2.700 -0.081) 2.785 1.791 ( 0.389 0.176 1.144) 1.221 1.815 ( -0.230 -1.635 0.260) 1.672 1.838 ( -0.883 1.427 0.620) 1.789 1.859 ( -0.884 3.665 -0.885) 3.873 2.037 ( 0.063 0.277 1.295) 1.326 2.070 ( -0.878 -0.665 -1.742) 2.061 2.104 ( -1.769 2.329 0.118) 2.927 2.110 ( -1.336 1.635 -0.343) 2.139 2.201 ( -1.863 -3.655 0.539) 4.138 2.218 ( -1.385 -3.253 -1.008) 3.677 2.298 ( 1.801 -4.515 0.148) 4.863 2.302 ( 2.034 -5.797 -0.348) 6.153 2.409 ( -0.413 4.906 2.789) 5.658 2.430 ( 1.101 4.762 0.146) 4.890 2.509 ( 2.342 1.420 1.609) 3.177 2.539 ( -0.729 0.131 -0.312) 0.804 2.569 ( 0.114 -3.897 1.015) 4.029 2.590 ( -0.378 -2.531 0.382) 2.587 2.613 ( 0.274 -1.148 -0.824) 1.440 2.652 ( -1.254 -2.124 -5.217) 5.770 2.697 ( -1.712 -1.441 1.225) 2.551 2.750 ( -2.085 -2.412 -2.989) 4.370 2.923 ( 1.210 -5.389 0.047) 5.523 2.949 ( 0.419 -1.958 -3.083) 3.676 3.192 ( -0.401 -2.746 5.841) 6.467 3.262 ( -3.691 -6.195 2.856) 7.756 3.353 ( -0.306 -2.007 -1.210) 2.363 3.404 ( -1.516 -4.554 -2.515) 5.419 ======================= Grid point 67 (27/36) ======================= q-point: ( 0.40 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 3.078 5.320 4.016) 7.342 0.556 ( 3.045 6.049 1.645) 6.969 0.604 ( -0.401 3.638 -1.583) 3.987 0.621 ( -0.697 5.367 -4.967) 7.346 0.648 ( -0.688 5.014 -2.511) 5.649 0.668 ( -1.994 1.669 -1.864) 3.200 0.727 ( -3.948 3.848 1.547) 5.726 0.784 ( -5.638 2.387 -3.025) 6.829 0.900 ( 1.660 1.840 5.295) 5.846 0.949 ( -2.575 2.316 3.462) 4.897 0.992 ( 1.545 2.784 -1.081) 3.363 1.017 ( -0.898 2.452 0.329) 2.632 1.046 ( 1.160 3.061 -1.537) 3.616 1.054 ( 0.441 3.411 -0.561) 3.485 1.088 ( 0.351 4.176 -0.473) 4.218 1.095 ( -0.140 4.614 -0.592) 4.654 1.183 ( 2.736 0.383 0.803) 2.877 1.209 ( 0.555 0.921 -0.913) 1.411 1.227 ( 3.626 5.780 0.439) 6.837 1.265 ( 1.392 2.820 -2.185) 3.829 1.288 ( 0.571 1.183 -0.064) 1.315 1.293 ( 0.763 1.063 -0.722) 1.495 1.365 ( -2.038 5.190 1.711) 5.832 1.398 ( -3.376 4.483 -1.595) 5.834 1.602 ( 2.079 -0.486 1.347) 2.525 1.630 ( 1.618 -0.527 -0.478) 1.767 1.667 ( -0.693 -1.903 0.828) 2.188 1.669 ( -1.721 -2.000 0.680) 2.725 1.736 ( 2.005 -0.140 1.126) 2.304 1.757 ( 1.135 -1.887 0.298) 2.222 1.760 ( 0.225 -1.848 1.473) 2.374 1.774 ( 0.446 0.475 -0.036) 0.652 1.799 ( -0.120 0.211 0.154) 0.288 1.810 ( 0.356 2.300 -1.038) 2.549 1.825 ( -0.292 3.641 0.364) 3.671 1.838 ( -0.792 3.004 -0.696) 3.183 2.043 ( 0.626 -0.134 0.247) 0.686 2.054 ( -0.540 -0.859 -0.501) 1.132 2.064 ( -1.692 1.246 -0.037) 2.102 2.071 ( -2.148 0.332 -0.398) 2.209 2.185 ( 0.127 -2.373 0.514) 2.432 2.197 ( -0.857 -2.420 -0.551) 2.626 2.321 ( 0.601 -2.789 0.295) 2.869 2.327 ( 0.286 -4.305 -0.251) 4.322 2.415 ( 1.009 4.560 1.206) 4.824 2.433 ( -0.675 5.379 -0.482) 5.442 2.542 ( 1.457 -1.353 0.748) 2.124 2.556 ( 0.782 -2.760 -0.140) 2.872 2.572 ( 0.430 -3.168 0.171) 3.201 2.583 ( -0.234 -2.997 -0.141) 3.010 2.612 ( -0.015 -0.674 0.439) 0.804 2.649 ( -2.430 2.133 -0.716) 3.311 2.655 ( 1.525 -0.173 -0.258) 1.556 2.704 ( -2.583 -0.160 -2.707) 3.745 2.945 ( 0.936 -5.284 -1.445) 5.558 2.955 ( -0.014 -3.488 -2.630) 4.369 3.186 ( 0.036 -4.346 6.196) 7.568 3.203 ( -1.990 -6.325 6.245) 9.108 3.349 ( 0.226 -2.371 -3.331) 4.094 3.369 ( -1.689 -3.552 -3.655) 5.369 ======================= Grid point 70 (28/36) ======================= q-point: ( 0.00 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 0.000 9.059 -1.090) 9.124 0.643 ( 0.000 5.786 -4.084) 7.082 0.773 ( 0.000 4.813 0.552) 4.845 0.775 ( 0.000 -0.126 0.304) 0.329 0.790 ( 0.000 -3.046 0.559) 3.097 0.819 ( 0.000 -0.162 -2.171) 2.177 0.874 ( 0.000 0.271 1.357) 1.384 0.929 ( 0.000 -0.196 -3.771) 3.776 1.006 ( 0.000 0.237 1.891) 1.906 1.027 ( 0.000 1.565 1.199) 1.971 1.066 ( 0.000 1.658 0.519) 1.737 1.072 ( 0.000 2.087 0.951) 2.294 1.093 ( 0.000 1.700 -0.346) 1.735 1.099 ( 0.000 -0.050 -1.221) 1.222 1.112 ( 0.000 6.370 0.279) 6.376 1.121 ( 0.000 5.101 -0.716) 5.151 1.155 ( 0.000 3.267 1.804) 3.733 1.168 ( 0.000 5.664 0.209) 5.668 1.217 ( 0.000 0.018 1.072) 1.072 1.258 ( 0.000 -0.805 -2.375) 2.508 1.272 ( 0.000 1.789 3.444) 3.881 1.298 ( 0.000 -0.662 2.893) 2.968 1.322 ( 0.000 -0.887 -1.839) 2.042 1.360 ( 0.000 5.018 -2.725) 5.710 1.577 ( 0.000 -0.888 3.023) 3.151 1.645 ( 0.000 -1.092 -3.184) 3.366 1.659 ( 0.000 -3.549 0.486) 3.582 1.662 ( 0.000 -4.440 -0.194) 4.444 1.681 ( 0.000 -3.998 2.202) 4.564 1.717 ( 0.000 -2.261 -0.405) 2.297 1.743 ( 0.000 3.468 -0.435) 3.495 1.744 ( 0.000 3.532 -0.960) 3.660 1.821 ( 0.000 3.605 0.654) 3.663 1.837 ( 0.000 4.367 -0.644) 4.414 1.871 ( 0.000 1.735 2.150) 2.763 1.922 ( 0.000 2.208 -2.820) 3.582 2.039 ( 0.000 -0.501 1.520) 1.600 2.071 ( 0.000 -0.539 -1.345) 1.449 2.135 ( 0.000 -5.304 0.019) 5.304 2.138 ( 0.000 -5.078 -0.323) 5.089 2.144 ( 0.000 0.293 1.107) 1.145 2.163 ( 0.000 0.528 -0.651) 0.838 2.187 ( 0.000 -3.215 0.545) 3.261 2.196 ( 0.000 -2.254 -0.277) 2.271 2.457 ( 0.000 -3.726 1.057) 3.873 2.470 ( 0.000 -3.554 -0.515) 3.592 2.477 ( 0.000 -1.462 3.253) 3.567 2.517 ( 0.000 -0.574 0.456) 0.733 2.518 ( 0.000 -0.462 -0.784) 0.910 2.551 ( 0.000 0.859 1.700) 1.905 2.566 ( 0.000 -7.383 -3.599) 8.214 2.582 ( 0.000 0.973 -1.273) 1.603 2.687 ( 0.000 -0.605 0.777) 0.985 2.705 ( 0.000 -0.859 -0.977) 1.301 2.857 ( 0.000 -0.908 2.715) 2.863 2.936 ( 0.000 0.041 -5.148) 5.149 3.154 ( 0.000 -2.009 4.494) 4.922 3.242 ( 0.000 -3.545 -3.903) 5.273 3.278 ( 0.000 -3.347 4.435) 5.556 3.349 ( 0.000 -3.109 -2.520) 4.002 ======================= Grid point 71 (29/36) ======================= q-point: ( 0.20 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 1.159 8.597 -0.692) 8.702 0.656 ( 1.047 4.094 -3.463) 5.464 0.705 ( -5.729 -4.414 0.785) 7.275 0.716 ( -3.933 3.477 0.346) 5.261 0.769 ( -1.079 3.835 -0.197) 3.989 0.801 ( -1.752 4.354 -2.810) 5.470 0.877 ( -0.682 1.050 3.001) 3.252 0.911 ( -4.642 2.083 0.529) 5.115 0.964 ( -2.628 3.585 1.146) 4.591 0.996 ( 0.765 -0.243 -2.842) 2.953 1.037 ( -3.724 -0.662 0.978) 3.907 1.073 ( -1.228 2.494 -2.413) 3.681 1.080 ( 0.217 1.655 1.096) 1.997 1.103 ( 0.497 1.309 -0.518) 1.493 1.123 ( 1.779 2.201 0.715) 2.919 1.138 ( 0.739 0.441 -0.794) 1.171 1.168 ( 1.722 2.548 2.090) 3.718 1.196 ( 0.608 3.347 -0.173) 3.406 1.242 ( 1.797 -0.793 0.169) 1.972 1.265 ( 0.623 0.695 -1.046) 1.402 1.294 ( 3.072 5.239 2.452) 6.550 1.336 ( 1.522 1.743 -1.221) 2.617 1.365 ( 4.618 -0.263 0.130) 4.627 1.398 ( 3.585 1.690 -1.759) 4.337 1.596 ( 1.830 -0.871 3.238) 3.820 1.640 ( -1.108 -1.060 1.043) 1.855 1.649 ( -1.253 -3.633 0.091) 3.844 1.659 ( -0.641 -3.480 -0.039) 3.539 1.682 ( 1.274 -1.285 -1.837) 2.579 1.691 ( -2.340 0.756 -1.294) 2.779 1.732 ( 0.485 -0.005 1.592) 1.664 1.757 ( -0.089 0.469 -0.479) 0.676 1.840 ( 1.465 4.370 0.678) 4.658 1.855 ( 1.580 4.252 -0.662) 4.585 1.869 ( 0.160 1.715 2.257) 2.839 1.919 ( -0.615 2.276 -2.194) 3.221 2.035 ( -0.297 -0.561 1.050) 1.227 2.054 ( -1.434 -0.915 -0.484) 1.769 2.103 ( -2.712 -2.833 -0.176) 3.925 2.112 ( -1.887 -2.092 -0.872) 2.949 2.149 ( 0.227 -1.418 0.846) 1.667 2.164 ( 0.267 -1.998 -0.497) 2.076 2.195 ( 0.332 -3.505 0.616) 3.574 2.206 ( 0.469 -3.496 -0.412) 3.551 2.451 ( -0.570 -4.493 0.295) 4.538 2.454 ( -0.845 -5.206 0.023) 5.274 2.482 ( 0.337 -0.456 2.303) 2.372 2.514 ( -0.510 -1.276 0.144) 1.382 2.532 ( 1.390 -0.651 0.414) 1.589 2.570 ( 1.872 -0.019 1.249) 2.251 2.580 ( 0.323 -1.483 -2.384) 2.827 2.599 ( 2.197 -0.762 -1.554) 2.797 2.679 ( -1.840 -1.347 0.114) 2.283 2.694 ( 0.393 -0.935 -1.064) 1.470 2.875 ( 1.239 0.572 1.159) 1.791 2.926 ( -1.309 -0.616 -4.252) 4.491 3.145 ( -0.944 -2.304 4.244) 4.921 3.170 ( -3.760 -3.076 2.757) 5.586 3.312 ( 0.755 -2.554 -1.345) 2.984 3.332 ( -1.451 -3.151 -2.243) 4.132 ======================= Grid point 72 (30/36) ======================= q-point: ( 0.40 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( -2.133 1.391 1.703) 3.063 0.610 ( -2.846 -3.022 1.999) 4.608 0.682 ( 2.325 4.319 -0.964) 4.999 0.706 ( 1.960 7.406 -0.023) 7.661 0.740 ( -2.219 4.468 -3.563) 6.131 0.767 ( -1.911 6.849 -3.209) 7.801 0.823 ( -1.895 4.868 0.829) 5.289 0.846 ( -2.421 3.173 -0.504) 4.023 0.936 ( 0.260 2.065 3.919) 4.438 0.967 ( -2.684 0.005 3.520) 4.427 1.026 ( 1.225 0.120 -3.554) 3.761 1.049 ( -1.174 1.057 -3.319) 3.675 1.088 ( 0.688 2.275 1.143) 2.637 1.104 ( -0.573 1.162 0.903) 1.578 1.135 ( 0.274 0.703 -0.599) 0.963 1.151 ( -1.034 0.658 -0.835) 1.483 1.184 ( 2.175 -0.716 0.594) 2.366 1.213 ( -0.260 -0.814 -1.781) 1.976 1.276 ( 1.448 0.726 -0.577) 1.720 1.285 ( 0.714 1.625 -1.622) 2.404 1.350 ( 1.995 3.966 1.221) 4.605 1.361 ( 0.739 1.799 0.349) 1.976 1.449 ( 3.512 2.553 0.235) 4.348 1.467 ( 2.176 2.036 -0.962) 3.131 1.605 ( -0.897 0.274 1.138) 1.475 1.613 ( -1.553 -2.358 0.464) 2.861 1.630 ( -1.149 -0.634 -1.316) 1.858 1.637 ( -1.123 -0.937 -0.420) 1.521 1.675 ( 2.336 -3.235 2.658) 4.794 1.713 ( -0.036 -1.697 0.377) 1.738 1.741 ( 0.451 -0.371 1.543) 1.649 1.750 ( -0.206 -0.893 0.746) 1.182 1.861 ( 0.739 3.692 0.540) 3.804 1.878 ( -0.107 3.370 -0.786) 3.462 1.887 ( 1.179 2.308 0.516) 2.643 1.899 ( -0.644 2.763 -0.365) 2.860 2.029 ( -0.219 -1.146 0.693) 1.356 2.038 ( -0.222 -0.289 0.987) 1.052 2.056 ( -1.323 -1.094 -0.669) 1.842 2.072 ( -1.919 -0.230 -1.232) 2.292 2.157 ( 0.614 -1.313 0.250) 1.471 2.167 ( -0.152 -1.174 -0.565) 1.312 2.198 ( 0.229 -6.396 0.241) 6.405 2.206 ( -0.383 -5.714 -0.407) 5.742 2.442 ( -0.157 -5.076 0.100) 5.080 2.444 ( -0.265 -5.439 -0.048) 5.446 2.488 ( 0.335 -1.696 1.416) 2.234 2.500 ( -0.795 -2.140 0.598) 2.360 2.563 ( 1.605 1.844 -0.013) 2.445 2.584 ( -0.216 3.040 -1.537) 3.414 2.603 ( 1.211 -0.606 1.715) 2.185 2.636 ( -2.183 -3.352 1.044) 4.134 2.656 ( 3.685 -2.243 -1.840) 4.690 2.706 ( -0.404 1.220 -4.453) 4.635 2.884 ( -0.406 0.285 -0.132) 0.514 2.888 ( -1.628 -2.109 -0.574) 2.726 3.125 ( -0.050 -1.780 4.676) 5.003 3.136 ( -0.744 -1.089 3.369) 3.618 3.303 ( -0.638 -2.635 -2.198) 3.490 3.309 ( -0.948 -2.771 -2.603) 3.918 ======================= Grid point 75 (31/36) ======================= q-point: ( 0.00 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 0.000 -15.911 0.308) 15.914 0.580 ( 0.000 -14.753 -1.120) 14.795 0.688 ( 0.000 -6.376 1.258) 6.499 0.715 ( 0.000 -9.610 -0.661) 9.633 0.805 ( 0.000 5.628 0.236) 5.633 0.841 ( 0.000 3.233 -2.658) 4.186 0.878 ( 0.000 0.039 0.933) 0.934 0.918 ( 0.000 -0.600 -3.011) 3.070 1.028 ( 0.000 -1.418 1.134) 1.816 1.033 ( 0.000 -2.036 1.324) 2.429 1.051 ( 0.000 1.846 1.552) 2.412 1.091 ( 0.000 3.003 -2.484) 3.897 1.124 ( 0.000 3.734 0.099) 3.736 1.136 ( 0.000 1.558 -1.621) 2.249 1.151 ( 0.000 1.044 0.393) 1.116 1.173 ( 0.000 -1.536 -1.910) 2.451 1.231 ( 0.000 -0.639 2.356) 2.441 1.250 ( 0.000 3.348 -0.497) 3.385 1.251 ( 0.000 4.202 0.013) 4.202 1.276 ( 0.000 4.576 -0.163) 4.579 1.303 ( 0.000 -0.161 0.405) 0.436 1.322 ( 0.000 4.485 -0.141) 4.487 1.366 ( 0.000 3.518 3.587) 5.024 1.431 ( 0.000 1.453 -2.509) 2.899 1.560 ( 0.000 -5.937 0.188) 5.940 1.563 ( 0.000 -5.826 -0.044) 5.826 1.592 ( 0.000 1.581 2.291) 2.784 1.631 ( 0.000 -0.975 -0.863) 1.302 1.639 ( 0.000 0.222 3.032) 3.040 1.690 ( 0.000 0.576 -2.208) 2.282 1.793 ( 0.000 1.656 -0.428) 1.711 1.801 ( 0.000 1.957 -1.240) 2.317 1.872 ( 0.000 1.734 1.497) 2.290 1.905 ( 0.000 2.345 -1.558) 2.816 1.933 ( 0.000 3.959 1.009) 4.086 1.959 ( 0.000 1.590 -1.226) 2.008 2.017 ( 0.000 -1.444 1.323) 1.959 2.049 ( 0.000 -1.803 -1.614) 2.420 2.050 ( 0.000 -3.190 1.377) 3.475 2.067 ( 0.000 -2.739 -0.413) 2.770 2.112 ( 0.000 -2.165 0.837) 2.321 2.139 ( 0.000 -2.122 -1.490) 2.593 2.169 ( 0.000 0.793 1.961) 2.115 2.192 ( 0.000 0.749 -0.318) 0.814 2.374 ( 0.000 -4.636 0.202) 4.640 2.378 ( 0.000 -3.973 0.137) 3.975 2.389 ( 0.000 -4.854 1.097) 4.976 2.421 ( 0.000 -6.473 -1.483) 6.640 2.507 ( 0.000 0.829 0.473) 0.954 2.517 ( 0.000 1.142 -0.459) 1.231 2.637 ( 0.000 1.089 0.434) 1.173 2.645 ( 0.000 4.121 -0.177) 4.125 2.682 ( 0.000 1.587 1.547) 2.216 2.726 ( 0.000 3.453 -2.398) 4.204 2.857 ( 0.000 0.423 3.010) 3.039 2.938 ( 0.000 -0.101 -5.021) 5.022 3.121 ( 0.000 -1.367 3.799) 4.038 3.185 ( 0.000 -2.330 -2.593) 3.486 3.214 ( 0.000 -3.273 3.735) 4.967 3.281 ( 0.000 -4.195 -2.699) 4.988 ======================= Grid point 76 (32/36) ======================= q-point: ( 0.20 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( -3.635 -14.168 1.932) 14.754 0.542 ( -2.822 -13.515 -0.644) 13.821 0.723 ( 2.069 -4.569 -0.987) 5.112 0.741 ( 1.958 -5.901 -2.528) 6.712 0.833 ( 1.571 3.275 0.449) 3.660 0.847 ( 1.097 3.210 -0.967) 3.527 0.883 ( 0.632 -0.021 1.077) 1.249 0.920 ( 0.225 -0.765 -2.399) 2.528 0.983 ( -2.513 0.098 1.516) 2.936 1.014 ( -2.899 -0.086 -1.090) 3.099 1.038 ( -3.130 3.735 1.557) 5.116 1.065 ( -0.458 0.800 -1.335) 1.623 1.110 ( -0.913 1.397 -0.278) 1.692 1.131 ( -0.100 2.370 -1.691) 2.913 1.158 ( 0.132 -0.485 1.105) 1.214 1.183 ( 0.067 0.714 -0.952) 1.192 1.218 ( -1.291 3.076 0.854) 3.444 1.220 ( -1.452 3.481 0.502) 3.805 1.255 ( 1.195 0.958 0.431) 1.591 1.281 ( 0.746 0.483 -1.942) 2.136 1.347 ( 3.407 0.384 0.320) 3.443 1.358 ( 2.176 2.363 0.202) 3.219 1.381 ( 1.153 1.752 3.320) 3.927 1.447 ( 1.086 0.304 -2.452) 2.699 1.557 ( -0.292 -5.500 -0.014) 5.507 1.558 ( -0.163 -4.286 -0.292) 4.299 1.606 ( 1.527 0.225 2.773) 3.174 1.631 ( 0.209 0.401 1.593) 1.656 1.657 ( 1.205 -0.867 0.941) 1.758 1.700 ( 0.762 1.430 -2.363) 2.865 1.774 ( -1.222 2.341 0.652) 2.720 1.794 ( -1.150 1.986 -0.907) 2.467 1.890 ( 1.394 1.340 1.426) 2.402 1.915 ( 0.804 2.157 -0.899) 2.471 1.930 ( -0.387 3.027 0.364) 3.073 1.949 ( -1.003 1.294 -0.942) 1.889 2.014 ( -0.233 -1.116 0.888) 1.445 2.036 ( -0.752 -2.108 1.587) 2.744 2.044 ( -0.329 -1.044 -1.734) 2.051 2.065 ( -0.158 -2.679 -0.967) 2.853 2.108 ( -0.322 -2.459 0.560) 2.543 2.123 ( -1.181 -1.768 -0.509) 2.186 2.169 ( -0.483 -0.519 0.977) 1.207 2.181 ( -1.238 0.288 -0.081) 1.274 2.353 ( -0.806 -4.187 0.228) 4.270 2.360 ( -1.193 -4.074 -0.433) 4.267 2.424 ( 2.568 -5.537 0.966) 6.179 2.440 ( 1.358 -5.756 -0.496) 5.935 2.506 ( -0.205 0.335 0.173) 0.429 2.513 ( -0.350 1.233 -0.404) 1.344 2.633 ( -0.385 0.232 0.449) 0.636 2.644 ( -0.111 1.889 -0.616) 1.990 2.701 ( -1.152 4.915 1.094) 5.166 2.719 ( 2.854 3.037 -0.546) 4.203 2.891 ( 2.033 0.291 -0.308) 2.077 2.915 ( -2.480 -0.768 -2.965) 3.941 3.109 ( -0.787 -0.952 3.862) 4.055 3.138 ( -1.532 -0.666 1.106) 2.004 3.253 ( 1.226 -3.485 -0.744) 3.768 3.269 ( -1.122 -3.731 -1.839) 4.308 ======================= Grid point 77 (33/36) ======================= q-point: ( 0.40 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( -0.553 -11.717 0.795) 11.757 0.491 ( -2.359 -11.723 -1.316) 12.031 0.750 ( 1.863 -1.925 0.506) 2.726 0.780 ( 0.301 -5.286 -1.410) 5.479 0.844 ( 0.683 6.268 0.169) 6.307 0.871 ( -0.236 2.110 -1.651) 2.690 0.892 ( 0.251 3.884 0.050) 3.893 0.898 ( -1.432 4.032 -0.154) 4.282 0.965 ( -1.164 0.875 0.120) 1.461 0.975 ( -1.794 0.644 2.352) 3.027 0.986 ( 1.796 -1.999 -1.830) 3.251 1.033 ( -2.493 -0.783 -3.139) 4.084 1.107 ( 0.569 0.563 1.030) 1.304 1.126 ( -1.051 0.334 -0.073) 1.105 1.161 ( 0.906 0.611 -0.198) 1.110 1.176 ( -0.591 1.936 -1.223) 2.365 1.195 ( -0.417 4.479 0.168) 4.502 1.204 ( -0.748 2.307 -0.193) 2.433 1.290 ( 1.777 -0.721 0.317) 1.944 1.302 ( 0.749 0.174 -1.023) 1.279 1.381 ( 0.567 0.833 1.030) 1.441 1.387 ( 0.065 0.229 1.860) 1.875 1.417 ( 2.325 -4.016 0.056) 4.641 1.450 ( -0.941 -3.416 -1.734) 3.945 1.563 ( 1.039 -3.136 0.381) 3.325 1.570 ( 0.855 -2.010 -0.200) 2.193 1.625 ( 0.273 -1.333 1.712) 2.187 1.640 ( -0.352 -1.289 0.363) 1.385 1.673 ( 1.583 2.753 1.806) 3.653 1.708 ( -0.636 2.623 -1.253) 2.976 1.760 ( -0.239 1.733 1.212) 2.128 1.764 ( -1.115 1.737 0.834) 2.226 1.911 ( 0.529 1.516 0.438) 1.664 1.921 ( -0.326 1.531 -0.328) 1.600 1.926 ( -0.184 1.703 -0.168) 1.721 1.930 ( -0.223 0.755 -0.162) 0.804 2.015 ( 0.480 -0.323 0.723) 0.926 2.027 ( -0.452 -1.200 0.965) 1.604 2.049 ( 0.833 0.336 -1.133) 1.446 2.062 ( -0.288 -1.292 -1.367) 1.903 2.102 ( -0.094 -3.145 0.198) 3.153 2.107 ( -0.339 -2.395 -0.160) 2.424 2.148 ( -1.254 -1.466 0.037) 1.930 2.149 ( -1.389 -1.075 -0.008) 1.757 2.347 ( 0.017 -3.786 0.004) 3.786 2.348 ( -0.138 -3.720 -0.092) 3.723 2.455 ( 0.584 -3.855 -0.014) 3.899 2.464 ( 0.106 -5.183 -0.824) 5.249 2.503 ( 0.776 -0.223 1.192) 1.440 2.516 ( 0.163 -1.842 0.154) 1.855 2.628 ( 0.387 0.462 0.522) 0.797 2.641 ( -0.447 1.266 -0.645) 1.490 2.702 ( 1.536 4.922 1.493) 5.368 2.748 ( -1.466 2.829 -2.902) 4.310 2.873 ( 0.053 -0.195 0.871) 0.894 2.900 ( -1.197 0.188 -1.782) 2.155 3.116 ( 1.203 0.376 2.954) 3.211 3.130 ( -0.001 0.247 1.993) 2.008 3.246 ( -0.554 -3.254 -1.423) 3.594 3.254 ( -0.873 -3.088 -1.882) 3.720 ======================= Grid point 80 (34/36) ======================= q-point: ( 0.00 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.257 ( 0.000 -11.313 1.674) 11.436 0.289 ( 0.000 -11.138 -1.565) 11.248 0.426 ( 0.000 -15.422 2.460) 15.617 0.437 ( 0.000 -14.649 1.197) 14.698 0.881 ( 0.000 0.365 0.088) 0.375 0.890 ( 0.000 -0.022 -0.922) 0.922 0.927 ( 0.000 3.823 -1.522) 4.115 0.941 ( 0.000 3.509 -2.738) 4.451 1.000 ( 0.000 -0.393 0.180) 0.433 1.006 ( 0.000 -0.042 -0.800) 0.801 1.075 ( 0.000 -2.214 -0.386) 2.247 1.093 ( 0.000 -2.630 -1.271) 2.921 1.112 ( 0.000 2.224 2.351) 3.236 1.169 ( 0.000 2.834 -2.390) 3.707 1.181 ( 0.000 -3.121 2.671) 4.108 1.229 ( 0.000 -0.936 -1.473) 1.745 1.258 ( 0.000 4.335 0.479) 4.362 1.271 ( 0.000 7.075 -0.319) 7.083 1.325 ( 0.000 2.238 -0.224) 2.249 1.329 ( 0.000 3.076 -0.603) 3.134 1.365 ( 0.000 -2.004 -0.419) 2.048 1.367 ( 0.000 0.809 -0.345) 0.880 1.405 ( 0.000 2.060 1.668) 2.651 1.426 ( 0.000 -1.486 -0.372) 1.532 1.448 ( 0.000 -4.089 0.442) 4.112 1.457 ( 0.000 -4.250 -0.533) 4.283 1.601 ( 0.000 -0.010 1.407) 1.407 1.610 ( 0.000 -1.006 0.335) 1.060 1.682 ( 0.000 2.649 2.126) 3.396 1.708 ( 0.000 0.188 -0.222) 0.291 1.811 ( 0.000 0.410 -0.362) 0.547 1.815 ( 0.000 -0.033 -0.734) 0.735 1.906 ( 0.000 1.595 0.892) 1.827 1.925 ( 0.000 -0.182 -0.930) 0.948 1.971 ( 0.000 -0.182 0.443) 0.479 1.974 ( 0.000 -0.203 -0.090) 0.223 1.998 ( 0.000 -0.337 1.324) 1.367 2.012 ( 0.000 -1.718 0.516) 1.794 2.026 ( 0.000 0.959 0.710) 1.193 2.037 ( 0.000 -0.155 -0.721) 0.737 2.093 ( 0.000 -0.219 -0.605) 0.643 2.103 ( 0.000 -1.374 -1.241) 1.851 2.196 ( 0.000 1.705 1.220) 2.096 2.208 ( 0.000 0.643 0.069) 0.647 2.312 ( 0.000 -1.708 0.509) 1.782 2.314 ( 0.000 -2.129 0.608) 2.215 2.324 ( 0.000 -1.818 -0.591) 1.911 2.330 ( 0.000 -2.730 -0.808) 2.847 2.550 ( 0.000 3.255 0.469) 3.289 2.562 ( 0.000 3.229 -0.621) 3.288 2.613 ( 0.000 -2.778 0.475) 2.818 2.625 ( 0.000 -2.910 -0.636) 2.979 2.790 ( 0.000 5.248 0.014) 5.248 2.802 ( 0.000 2.993 -0.977) 3.149 2.866 ( 0.000 0.782 2.507) 2.626 2.916 ( 0.000 -2.693 -2.436) 3.631 3.117 ( 0.000 1.611 1.994) 2.564 3.153 ( 0.000 -1.003 -1.460) 1.771 3.164 ( 0.000 -1.466 1.282) 1.947 3.192 ( 0.000 -4.585 -1.278) 4.760 ======================= Grid point 81 (35/36) ======================= q-point: ( 0.20 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.259 ( 0.607 -5.923 1.858) 6.237 0.299 ( 0.738 -5.788 -1.405) 6.002 0.457 ( 3.273 -16.940 0.944) 17.279 0.479 ( 2.995 -16.256 -0.460) 16.536 0.890 ( 0.926 0.963 0.042) 1.337 0.900 ( 1.328 0.172 -0.828) 1.574 0.934 ( 0.250 3.392 -1.647) 3.780 0.942 ( 0.582 2.622 -2.185) 3.463 0.993 ( -0.667 1.215 0.285) 1.415 1.002 ( -0.637 -0.029 -0.858) 1.069 1.072 ( -0.957 -1.176 -0.253) 1.537 1.085 ( -1.234 -1.303 -0.821) 1.973 1.122 ( 0.689 1.582 2.079) 2.702 1.172 ( 0.023 2.476 -2.157) 3.284 1.181 ( 0.458 -2.212 2.713) 3.531 1.210 ( -1.828 3.959 0.844) 4.442 1.240 ( -2.123 3.296 -1.431) 4.174 1.244 ( -0.422 0.027 -1.525) 1.582 1.308 ( -1.405 0.346 0.516) 1.536 1.321 ( -1.508 2.005 -0.707) 2.607 1.357 ( 0.084 -0.148 0.717) 0.737 1.370 ( 0.360 -1.023 -0.716) 1.300 1.407 ( -0.125 0.641 1.001) 1.195 1.417 ( -0.305 -0.879 -0.041) 0.931 1.477 ( 2.357 -1.621 0.793) 2.968 1.495 ( 2.711 -2.382 -0.882) 3.715 1.594 ( -0.633 -0.524 1.747) 1.930 1.608 ( -0.418 -1.817 0.251) 1.881 1.698 ( 1.456 2.780 2.213) 3.841 1.724 ( 1.515 0.237 -0.158) 1.541 1.804 ( -0.562 0.910 0.117) 1.076 1.813 ( -0.737 0.058 -0.480) 0.881 1.915 ( 0.954 1.253 0.385) 1.621 1.930 ( 0.620 -0.113 -0.995) 1.178 1.965 ( -0.727 0.915 0.256) 1.196 1.974 ( -0.362 0.575 -0.413) 0.794 1.996 ( 0.080 -0.871 1.117) 1.419 2.005 ( -0.289 -1.578 0.304) 1.632 2.019 ( -0.501 0.112 0.956) 1.085 2.037 ( -0.227 -0.881 -0.912) 1.288 2.081 ( -0.837 0.011 -0.369) 0.915 2.096 ( -0.670 -1.120 -1.587) 2.054 2.174 ( -2.026 0.836 1.332) 2.565 2.186 ( -2.214 -0.105 0.039) 2.216 2.306 ( 0.026 -0.560 0.319) 0.645 2.315 ( -0.125 -0.336 -0.514) 0.627 2.334 ( 1.417 -3.249 0.690) 3.611 2.349 ( 1.076 -3.463 -0.705) 3.695 2.545 ( -0.516 2.868 0.648) 2.986 2.561 ( -0.454 2.832 -1.001) 3.038 2.610 ( 0.188 -1.776 1.144) 2.121 2.633 ( 0.684 -2.356 -1.097) 2.687 2.801 ( 0.775 4.528 0.451) 4.616 2.807 ( 0.059 4.929 0.152) 4.931 2.874 ( 0.595 -2.120 0.027) 2.202 2.886 ( -2.291 -2.495 -0.926) 3.512 3.119 ( 0.421 2.044 1.453) 2.543 3.141 ( -0.192 1.039 -0.308) 1.100 3.184 ( 0.527 -3.469 -0.302) 3.521 3.193 ( 0.237 -3.627 -0.699) 3.702 ======================= Grid point 82 (36/36) ======================= q-point: ( 0.40 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.284 ( 1.726 0.031 -0.664) 1.850 0.307 ( -0.286 -0.403 -2.147) 2.203 0.518 ( 2.159 -17.482 -0.737) 17.630 0.527 ( 1.327 -16.841 -1.253) 16.940 0.922 ( 2.231 2.501 -0.093) 3.352 0.936 ( 1.018 2.709 -1.332) 3.186 0.948 ( 2.282 0.712 -0.308) 2.410 0.966 ( 1.692 1.086 -1.780) 2.685 0.975 ( -0.838 2.200 0.372) 2.383 0.982 ( -1.345 1.088 -0.562) 1.819 1.018 ( -3.594 0.947 0.525) 3.753 1.037 ( -3.401 -0.741 -1.270) 3.705 1.136 ( 0.821 2.885 1.583) 3.392 1.156 ( -1.285 3.511 0.351) 3.755 1.185 ( 0.232 0.868 -0.084) 0.903 1.198 ( -1.090 1.545 -0.693) 2.014 1.228 ( 2.372 -1.443 1.333) 3.079 1.259 ( 0.895 -1.793 -1.449) 2.473 1.276 ( -1.497 -2.280 0.576) 2.788 1.291 ( -1.423 -0.194 -0.657) 1.580 1.356 ( 0.138 2.257 0.811) 2.403 1.368 ( -0.781 0.390 -0.193) 0.894 1.407 ( 0.388 -0.378 0.232) 0.589 1.414 ( -0.220 -0.955 -0.390) 1.054 1.525 ( 2.260 -0.226 1.173) 2.556 1.541 ( 1.477 -0.951 -0.353) 1.792 1.578 ( -0.643 -2.148 1.675) 2.798 1.592 ( -1.199 -2.824 0.341) 3.086 1.734 ( 2.197 2.659 1.907) 3.941 1.756 ( 1.402 0.802 -0.007) 1.615 1.784 ( -1.778 0.849 0.961) 2.192 1.789 ( -1.114 0.496 0.420) 1.290 1.935 ( 0.649 1.214 -0.194) 1.390 1.946 ( 0.851 1.098 -0.761) 1.584 1.950 ( -0.837 1.417 -0.824) 1.841 1.958 ( -0.561 1.510 -1.005) 1.899 2.000 ( 0.046 -1.327 0.478) 1.411 2.008 ( 0.353 -1.827 -0.400) 1.903 2.012 ( -0.194 -1.528 0.604) 1.655 2.027 ( -0.676 -1.923 -0.514) 2.102 2.081 ( 1.212 0.341 0.029) 1.260 2.091 ( 0.650 -0.554 -0.840) 1.198 2.127 ( -2.506 -0.295 0.758) 2.634 2.133 ( -2.776 -0.679 0.074) 2.859 2.313 ( 0.490 0.339 0.154) 0.615 2.317 ( 0.127 0.521 -0.219) 0.579 2.358 ( 0.796 -4.123 0.252) 4.206 2.363 ( 0.254 -3.972 -0.211) 3.986 2.546 ( 0.816 3.126 0.518) 3.272 2.557 ( 0.101 3.202 -0.647) 3.268 2.611 ( -0.015 -1.681 1.142) 2.032 2.630 ( -1.243 -2.189 -0.670) 2.604 2.803 ( 0.144 4.940 0.309) 4.951 2.810 ( -0.421 3.246 -0.376) 3.294 2.859 ( 0.504 -1.523 0.809) 1.797 2.878 ( -0.729 -2.546 -1.015) 2.836 3.135 ( 1.027 1.710 0.895) 2.186 3.145 ( 0.212 1.478 0.403) 1.547 3.184 ( 0.028 -2.971 -0.483) 3.010 3.193 ( -0.505 -3.066 -0.974) 3.256 =================== 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 3/9900 10.0 7.312 16.338 4.814 0.000 0.000 0.000 3/9900 20.0 2.111 5.554 1.378 0.000 0.000 0.000 3/9900 30.0 1.198 3.267 0.777 0.000 0.000 0.000 3/9900 40.0 0.849 2.356 0.557 0.000 0.000 0.000 3/9900 50.0 0.664 1.862 0.442 0.000 0.000 0.000 3/9900 60.0 0.547 1.545 0.369 0.000 0.000 0.000 3/9900 70.0 0.467 1.323 0.318 0.000 0.000 0.000 3/9900 80.0 0.407 1.158 0.280 0.000 0.000 0.000 3/9900 90.0 0.361 1.030 0.250 0.000 0.000 0.000 3/9900 100.0 0.325 0.927 0.226 0.000 0.000 0.000 3/9900 110.0 0.295 0.843 0.206 0.000 0.000 0.000 3/9900 120.0 0.270 0.773 0.189 0.000 0.000 0.000 3/9900 130.0 0.249 0.714 0.175 0.000 0.000 0.000 3/9900 140.0 0.232 0.663 0.163 0.000 0.000 0.000 3/9900 150.0 0.216 0.619 0.152 0.000 0.000 0.000 3/9900 160.0 0.203 0.581 0.143 0.000 0.000 0.000 3/9900 170.0 0.191 0.547 0.134 0.000 0.000 0.000 3/9900 180.0 0.180 0.516 0.127 0.000 0.000 0.000 3/9900 190.0 0.171 0.489 0.120 0.000 0.000 0.000 3/9900 200.0 0.162 0.465 0.115 0.000 0.000 0.000 3/9900 210.0 0.154 0.443 0.109 0.000 0.000 0.000 3/9900 220.0 0.147 0.423 0.104 0.000 0.000 0.000 3/9900 230.0 0.141 0.404 0.100 0.000 0.000 0.000 3/9900 240.0 0.135 0.388 0.096 0.000 0.000 0.000 3/9900 250.0 0.130 0.372 0.092 0.000 0.000 0.000 3/9900 260.0 0.125 0.358 0.088 0.000 0.000 0.000 3/9900 270.0 0.120 0.345 0.085 0.000 0.000 0.000 3/9900 280.0 0.116 0.332 0.082 0.000 0.000 0.000 3/9900 290.0 0.112 0.321 0.079 0.000 0.000 0.000 3/9900 300.0 0.108 0.310 0.077 0.000 0.000 0.000 3/9900 310.0 0.104 0.300 0.074 0.000 0.000 0.000 3/9900 320.0 0.101 0.291 0.072 0.000 0.000 0.000 3/9900 330.0 0.098 0.282 0.070 0.000 0.000 0.000 3/9900 340.0 0.095 0.274 0.068 0.000 0.000 0.000 3/9900 350.0 0.093 0.266 0.066 0.000 0.000 0.000 3/9900 360.0 0.090 0.259 0.064 0.000 0.000 0.000 3/9900 370.0 0.088 0.252 0.062 0.000 0.000 0.000 3/9900 380.0 0.085 0.245 0.061 0.000 0.000 0.000 3/9900 390.0 0.083 0.239 0.059 0.000 0.000 0.000 3/9900 400.0 0.081 0.233 0.058 0.000 0.000 0.000 3/9900 410.0 0.079 0.227 0.056 0.000 0.000 0.000 3/9900 420.0 0.077 0.222 0.055 0.000 0.000 0.000 3/9900 430.0 0.075 0.216 0.054 0.000 0.000 0.000 3/9900 440.0 0.074 0.212 0.052 0.000 0.000 0.000 3/9900 450.0 0.072 0.207 0.051 0.000 0.000 0.000 3/9900 460.0 0.070 0.202 0.050 0.000 0.000 0.000 3/9900 470.0 0.069 0.198 0.049 0.000 0.000 0.000 3/9900 480.0 0.067 0.194 0.048 0.000 0.000 0.000 3/9900 490.0 0.066 0.190 0.047 0.000 0.000 0.000 3/9900 500.0 0.065 0.186 0.046 0.000 0.000 0.000 3/9900 510.0 0.064 0.183 0.045 0.000 0.000 0.000 3/9900 520.0 0.062 0.179 0.044 0.000 0.000 0.000 3/9900 530.0 0.061 0.176 0.043 0.000 0.000 0.000 3/9900 540.0 0.060 0.172 0.043 0.000 0.000 0.000 3/9900 550.0 0.059 0.169 0.042 0.000 0.000 0.000 3/9900 560.0 0.058 0.166 0.041 0.000 0.000 0.000 3/9900 570.0 0.057 0.163 0.040 0.000 0.000 0.000 3/9900 580.0 0.056 0.161 0.040 0.000 0.000 0.000 3/9900 590.0 0.055 0.158 0.039 0.000 0.000 0.000 3/9900 600.0 0.054 0.155 0.038 0.000 0.000 0.000 3/9900 610.0 0.053 0.153 0.038 0.000 0.000 0.000 3/9900 620.0 0.052 0.150 0.037 0.000 0.000 0.000 3/9900 630.0 0.051 0.148 0.037 0.000 0.000 0.000 3/9900 640.0 0.051 0.145 0.036 0.000 0.000 0.000 3/9900 650.0 0.050 0.143 0.035 0.000 0.000 0.000 3/9900 660.0 0.049 0.141 0.035 0.000 0.000 0.000 3/9900 670.0 0.048 0.139 0.034 0.000 0.000 0.000 3/9900 680.0 0.048 0.137 0.034 0.000 0.000 0.000 3/9900 690.0 0.047 0.135 0.033 0.000 0.000 0.000 3/9900 700.0 0.046 0.133 0.033 0.000 0.000 0.000 3/9900 710.0 0.046 0.131 0.032 0.000 0.000 0.000 3/9900 720.0 0.045 0.129 0.032 0.000 0.000 0.000 3/9900 730.0 0.044 0.128 0.032 0.000 0.000 0.000 3/9900 740.0 0.044 0.126 0.031 0.000 0.000 0.000 3/9900 750.0 0.043 0.124 0.031 0.000 0.000 0.000 3/9900 760.0 0.043 0.123 0.030 0.000 0.000 0.000 3/9900 770.0 0.042 0.121 0.030 0.000 0.000 0.000 3/9900 780.0 0.042 0.119 0.030 0.000 0.000 0.000 3/9900 790.0 0.041 0.118 0.029 0.000 0.000 0.000 3/9900 800.0 0.040 0.116 0.029 0.000 0.000 0.000 3/9900 810.0 0.040 0.115 0.028 0.000 0.000 0.000 3/9900 820.0 0.039 0.114 0.028 0.000 0.000 0.000 3/9900 830.0 0.039 0.112 0.028 0.000 0.000 0.000 3/9900 840.0 0.039 0.111 0.027 0.000 0.000 0.000 3/9900 850.0 0.038 0.110 0.027 0.000 0.000 0.000 3/9900 860.0 0.038 0.108 0.027 0.000 0.000 0.000 3/9900 870.0 0.037 0.107 0.026 0.000 0.000 0.000 3/9900 880.0 0.037 0.106 0.026 0.000 0.000 0.000 3/9900 890.0 0.036 0.105 0.026 0.000 0.000 0.000 3/9900 900.0 0.036 0.103 0.026 0.000 0.000 0.000 3/9900 910.0 0.036 0.102 0.025 0.000 0.000 0.000 3/9900 920.0 0.035 0.101 0.025 0.000 0.000 0.000 3/9900 930.0 0.035 0.100 0.025 0.000 0.000 0.000 3/9900 940.0 0.034 0.099 0.025 0.000 0.000 0.000 3/9900 950.0 0.034 0.098 0.024 0.000 0.000 0.000 3/9900 960.0 0.034 0.097 0.024 0.000 0.000 0.000 3/9900 970.0 0.033 0.096 0.024 0.000 0.000 0.000 3/9900 980.0 0.033 0.095 0.024 0.000 0.000 0.000 3/9900 990.0 0.033 0.094 0.023 0.000 0.000 0.000 3/9900 1000.0 0.032 0.093 0.023 0.000 0.000 0.000 3/9900 Thermal conductivity related properties were written into "kappa-m5113.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:31:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|