----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:16:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 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 8.467379709999998 0.000000000000000 0.000000000000000 b 0.000000000000000 3.668023670000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.339477019999999 Atomic positions (fractional): *1 Cr 0.61262553546479 0.25000000000000 0.04301100406716 51.996 2 Cr 0.88737446453521 0.75000000000000 0.54301100406715 51.996 3 Cr 0.38737446453521 0.75000000000000 0.95698899593285 51.996 4 Cr 0.11262553546479 0.25000000000000 0.45698899593284 51.996 *5 Br 0.25622446584313 0.25000000000000 0.30611220451103 79.904 6 Br 0.24377553415687 0.75000000000000 0.80611220451103 79.904 7 Br 0.74377553415687 0.75000000000000 0.69388779548897 79.904 8 Br 0.75622446584313 0.25000000000000 0.19388779548897 79.904 *9 Br 0.03948156740368 0.25000000000000 0.60541411443302 79.904 10 Br 0.46051843259632 0.75000000000000 0.10541411443302 79.904 11 Br 0.96051843259632 0.75000000000000 0.39458588556698 79.904 12 Br 0.53948156740368 0.25000000000000 0.89458588556698 79.904 *13 Br 0.30791912484977 0.75000000000000 0.49379357872906 79.904 14 Br 0.19208087515023 0.25000000000000 0.99379357872906 79.904 15 Br 0.69208087515023 0.25000000000000 0.50620642127094 79.904 16 Br 0.80791912484977 0.75000000000000 0.00620642127094 79.904 *17 In 0.55464433919969 0.75000000000000 0.33475005506167 114.818 18 In 0.94535566080031 0.25000000000000 0.83475005506167 114.818 19 In 0.44535566080032 0.25000000000000 0.66524994493833 114.818 20 In 0.05464433919968 0.75000000000000 0.16524994493833 114.818 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.467379709999998 0.000000000000000 0.000000000000000 b 0.000000000000000 3.668023670000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.339477019999999 Atomic positions (fractional): *1 Cr 0.61262553546479 0.25000000000000 0.04301100406716 51.996 > 1 2 Cr 0.88737446453521 0.75000000000000 0.54301100406715 51.996 > 2 3 Cr 0.38737446453521 0.75000000000000 0.95698899593285 51.996 > 3 4 Cr 0.11262553546479 0.25000000000000 0.45698899593284 51.996 > 4 *5 Br 0.25622446584313 0.25000000000000 0.30611220451103 79.904 > 5 6 Br 0.24377553415687 0.75000000000000 0.80611220451103 79.904 > 6 7 Br 0.74377553415687 0.75000000000000 0.69388779548897 79.904 > 7 8 Br 0.75622446584313 0.25000000000000 0.19388779548897 79.904 > 8 *9 Br 0.03948156740368 0.25000000000000 0.60541411443302 79.904 > 9 10 Br 0.46051843259632 0.75000000000000 0.10541411443302 79.904 > 10 11 Br 0.96051843259632 0.75000000000000 0.39458588556698 79.904 > 11 12 Br 0.53948156740368 0.25000000000000 0.89458588556698 79.904 > 12 *13 Br 0.30791912484977 0.75000000000000 0.49379357872906 79.904 > 13 14 Br 0.19208087515023 0.25000000000000 0.99379357872906 79.904 > 14 15 Br 0.69208087515023 0.25000000000000 0.50620642127094 79.904 > 15 16 Br 0.80791912484977 0.75000000000000 0.00620642127094 79.904 > 16 *17 In 0.55464433919969 0.75000000000000 0.33475005506167 114.818 > 17 18 In 0.94535566080031 0.25000000000000 0.83475005506167 114.818 > 18 19 In 0.44535566080032 0.25000000000000 0.66524994493833 114.818 > 19 20 In 0.05464433919968 0.75000000000000 0.16524994493833 114.818 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.934759419999995 0.000000000000000 0.000000000000000 b 0.000000000000000 11.004071010000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.339477019999999 Atomic positions (fractional): *1 Cr 0.30631276773240 0.08333333333333 0.04301100406716 51.996 > 1 2 Cr 0.80631276773240 0.08333333333333 0.04301100406716 51.996 > 1 3 Cr 0.30631276773240 0.41666666666667 0.04301100406716 51.996 > 1 4 Cr 0.80631276773240 0.41666666666667 0.04301100406716 51.996 > 1 5 Cr 0.30631276773240 0.75000000000000 0.04301100406716 51.996 > 1 6 Cr 0.80631276773240 0.75000000000000 0.04301100406716 51.996 > 1 7 Cr 0.44368723226760 0.25000000000000 0.54301100406715 51.996 > 2 8 Cr 0.94368723226760 0.25000000000000 0.54301100406715 51.996 > 2 9 Cr 0.44368723226760 0.58333333333333 0.54301100406715 51.996 > 2 10 Cr 0.94368723226760 0.58333333333333 0.54301100406715 51.996 > 2 11 Cr 0.44368723226760 0.91666666666667 0.54301100406715 51.996 > 2 12 Cr 0.94368723226760 0.91666666666667 0.54301100406715 51.996 > 2 13 Cr 0.19368723226760 0.25000000000000 0.95698899593285 51.996 > 3 14 Cr 0.69368723226760 0.25000000000000 0.95698899593285 51.996 > 3 15 Cr 0.19368723226760 0.58333333333333 0.95698899593285 51.996 > 3 16 Cr 0.69368723226760 0.58333333333333 0.95698899593285 51.996 > 3 17 Cr 0.19368723226760 0.91666666666667 0.95698899593285 51.996 > 3 18 Cr 0.69368723226760 0.91666666666667 0.95698899593285 51.996 > 3 19 Cr 0.05631276773240 0.08333333333333 0.45698899593284 51.996 > 4 20 Cr 0.55631276773240 0.08333333333333 0.45698899593284 51.996 > 4 21 Cr 0.05631276773240 0.41666666666667 0.45698899593284 51.996 > 4 22 Cr 0.55631276773240 0.41666666666667 0.45698899593284 51.996 > 4 23 Cr 0.05631276773240 0.75000000000000 0.45698899593284 51.996 > 4 24 Cr 0.55631276773240 0.75000000000000 0.45698899593284 51.996 > 4 *25 Br 0.12811223292156 0.08333333333333 0.30611220451103 79.904 > 5 26 Br 0.62811223292156 0.08333333333333 0.30611220451103 79.904 > 5 27 Br 0.12811223292156 0.41666666666667 0.30611220451103 79.904 > 5 28 Br 0.62811223292156 0.41666666666667 0.30611220451103 79.904 > 5 29 Br 0.12811223292156 0.75000000000000 0.30611220451103 79.904 > 5 30 Br 0.62811223292156 0.75000000000000 0.30611220451103 79.904 > 5 31 Br 0.12188776707844 0.25000000000000 0.80611220451103 79.904 > 6 32 Br 0.62188776707844 0.25000000000000 0.80611220451103 79.904 > 6 33 Br 0.12188776707844 0.58333333333333 0.80611220451103 79.904 > 6 34 Br 0.62188776707844 0.58333333333333 0.80611220451103 79.904 > 6 35 Br 0.12188776707844 0.91666666666667 0.80611220451103 79.904 > 6 36 Br 0.62188776707844 0.91666666666667 0.80611220451103 79.904 > 6 37 Br 0.37188776707844 0.25000000000000 0.69388779548897 79.904 > 7 38 Br 0.87188776707844 0.25000000000000 0.69388779548897 79.904 > 7 39 Br 0.37188776707844 0.58333333333333 0.69388779548897 79.904 > 7 40 Br 0.87188776707844 0.58333333333333 0.69388779548897 79.904 > 7 41 Br 0.37188776707844 0.91666666666667 0.69388779548897 79.904 > 7 42 Br 0.87188776707844 0.91666666666667 0.69388779548897 79.904 > 7 43 Br 0.37811223292156 0.08333333333333 0.19388779548897 79.904 > 8 44 Br 0.87811223292156 0.08333333333333 0.19388779548897 79.904 > 8 45 Br 0.37811223292156 0.41666666666667 0.19388779548897 79.904 > 8 46 Br 0.87811223292156 0.41666666666667 0.19388779548897 79.904 > 8 47 Br 0.37811223292156 0.75000000000000 0.19388779548897 79.904 > 8 48 Br 0.87811223292156 0.75000000000000 0.19388779548897 79.904 > 8 *49 Br 0.01974078370184 0.08333333333333 0.60541411443302 79.904 > 9 50 Br 0.51974078370184 0.08333333333333 0.60541411443302 79.904 > 9 51 Br 0.01974078370184 0.41666666666667 0.60541411443302 79.904 > 9 52 Br 0.51974078370184 0.41666666666667 0.60541411443302 79.904 > 9 53 Br 0.01974078370184 0.75000000000000 0.60541411443302 79.904 > 9 54 Br 0.51974078370184 0.75000000000000 0.60541411443302 79.904 > 9 55 Br 0.23025921629816 0.25000000000000 0.10541411443302 79.904 > 10 56 Br 0.73025921629816 0.25000000000000 0.10541411443302 79.904 > 10 57 Br 0.23025921629816 0.58333333333333 0.10541411443302 79.904 > 10 58 Br 0.73025921629816 0.58333333333333 0.10541411443302 79.904 > 10 59 Br 0.23025921629816 0.91666666666667 0.10541411443302 79.904 > 10 60 Br 0.73025921629816 0.91666666666667 0.10541411443302 79.904 > 10 61 Br 0.48025921629816 0.25000000000000 0.39458588556698 79.904 > 11 62 Br 0.98025921629816 0.25000000000000 0.39458588556698 79.904 > 11 63 Br 0.48025921629816 0.58333333333333 0.39458588556698 79.904 > 11 64 Br 0.98025921629816 0.58333333333333 0.39458588556698 79.904 > 11 65 Br 0.48025921629816 0.91666666666667 0.39458588556698 79.904 > 11 66 Br 0.98025921629816 0.91666666666667 0.39458588556698 79.904 > 11 67 Br 0.26974078370184 0.08333333333333 0.89458588556698 79.904 > 12 68 Br 0.76974078370184 0.08333333333333 0.89458588556698 79.904 > 12 69 Br 0.26974078370184 0.41666666666667 0.89458588556698 79.904 > 12 70 Br 0.76974078370184 0.41666666666667 0.89458588556698 79.904 > 12 71 Br 0.26974078370184 0.75000000000000 0.89458588556698 79.904 > 12 72 Br 0.76974078370184 0.75000000000000 0.89458588556698 79.904 > 12 *73 Br 0.15395956242488 0.25000000000000 0.49379357872906 79.904 > 13 74 Br 0.65395956242488 0.25000000000000 0.49379357872906 79.904 > 13 75 Br 0.15395956242488 0.58333333333333 0.49379357872906 79.904 > 13 76 Br 0.65395956242488 0.58333333333333 0.49379357872906 79.904 > 13 77 Br 0.15395956242488 0.91666666666667 0.49379357872906 79.904 > 13 78 Br 0.65395956242488 0.91666666666667 0.49379357872906 79.904 > 13 79 Br 0.09604043757512 0.08333333333333 0.99379357872906 79.904 > 14 80 Br 0.59604043757512 0.08333333333333 0.99379357872906 79.904 > 14 81 Br 0.09604043757512 0.41666666666667 0.99379357872906 79.904 > 14 82 Br 0.59604043757512 0.41666666666667 0.99379357872906 79.904 > 14 83 Br 0.09604043757512 0.75000000000000 0.99379357872906 79.904 > 14 84 Br 0.59604043757512 0.75000000000000 0.99379357872906 79.904 > 14 85 Br 0.34604043757512 0.08333333333333 0.50620642127094 79.904 > 15 86 Br 0.84604043757512 0.08333333333333 0.50620642127094 79.904 > 15 87 Br 0.34604043757512 0.41666666666667 0.50620642127094 79.904 > 15 88 Br 0.84604043757512 0.41666666666667 0.50620642127094 79.904 > 15 89 Br 0.34604043757512 0.75000000000000 0.50620642127094 79.904 > 15 90 Br 0.84604043757512 0.75000000000000 0.50620642127094 79.904 > 15 91 Br 0.40395956242488 0.25000000000000 0.00620642127094 79.904 > 16 92 Br 0.90395956242488 0.25000000000000 0.00620642127094 79.904 > 16 93 Br 0.40395956242488 0.58333333333333 0.00620642127094 79.904 > 16 94 Br 0.90395956242488 0.58333333333333 0.00620642127094 79.904 > 16 95 Br 0.40395956242488 0.91666666666667 0.00620642127094 79.904 > 16 96 Br 0.90395956242488 0.91666666666667 0.00620642127094 79.904 > 16 *97 In 0.27732216959984 0.25000000000000 0.33475005506167 114.818 > 17 98 In 0.77732216959984 0.25000000000000 0.33475005506167 114.818 > 17 99 In 0.27732216959984 0.58333333333333 0.33475005506167 114.818 > 17 100 In 0.77732216959984 0.58333333333333 0.33475005506167 114.818 > 17 101 In 0.27732216959984 0.91666666666667 0.33475005506167 114.818 > 17 102 In 0.77732216959984 0.91666666666667 0.33475005506167 114.818 > 17 103 In 0.47267783040016 0.08333333333333 0.83475005506167 114.818 > 18 104 In 0.97267783040016 0.08333333333333 0.83475005506167 114.818 > 18 105 In 0.47267783040016 0.41666666666667 0.83475005506167 114.818 > 18 106 In 0.97267783040016 0.41666666666667 0.83475005506167 114.818 > 18 107 In 0.47267783040016 0.75000000000000 0.83475005506167 114.818 > 18 108 In 0.97267783040016 0.75000000000000 0.83475005506167 114.818 > 18 109 In 0.22267783040016 0.08333333333333 0.66524994493833 114.818 > 19 110 In 0.72267783040016 0.08333333333333 0.66524994493833 114.818 > 19 111 In 0.22267783040016 0.41666666666667 0.66524994493833 114.818 > 19 112 In 0.72267783040016 0.41666666666667 0.66524994493833 114.818 > 19 113 In 0.22267783040016 0.75000000000000 0.66524994493833 114.818 > 19 114 In 0.72267783040016 0.75000000000000 0.66524994493833 114.818 > 19 115 In 0.02732216959984 0.25000000000000 0.16524994493833 114.818 > 20 116 In 0.52732216959984 0.25000000000000 0.16524994493833 114.818 > 20 117 In 0.02732216959984 0.58333333333333 0.16524994493833 114.818 > 20 118 In 0.52732216959984 0.58333333333333 0.16524994493833 114.818 > 20 119 In 0.02732216959984 0.91666666666667 0.16524994493833 114.818 > 20 120 In 0.52732216959984 0.91666666666667 0.16524994493833 114.818 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 20.5735290 0.0000000 0.0000000 0.0000000 46.3639829 0.0000000 0.0000000 0.0000000 21.9391013 -------------------------- Born effective charges -------------------------- 1 Cr -0.3666098 0.0000000 -1.0755310 0.0000000 -2.6169464 0.0000000 -0.5122970 0.0000000 -0.4349956 2 Cr -0.3666098 0.0000000 1.0755310 0.0000000 -2.6169464 0.0000000 0.5122970 0.0000000 -0.4349956 3 Cr -0.3666098 0.0000000 -1.0755310 0.0000000 -2.6169464 0.0000000 -0.5122970 0.0000000 -0.4349956 4 Cr -0.3666098 0.0000000 1.0755310 0.0000000 -2.6169464 0.0000000 0.5122970 0.0000000 -0.4349956 5 Br -1.8033575 0.0000000 -0.4828098 0.0000000 -1.0284669 0.0000000 -0.2141593 0.0000000 -1.4912974 6 Br -1.8033575 0.0000000 0.4828098 0.0000000 -1.0284669 0.0000000 0.2141593 0.0000000 -1.4912974 7 Br -1.8033575 0.0000000 -0.4828098 0.0000000 -1.0284669 0.0000000 -0.2141593 0.0000000 -1.4912974 8 Br -1.8033575 0.0000000 0.4828098 0.0000000 -1.0284669 0.0000000 0.2141593 0.0000000 -1.4912974 9 Br 0.2331773 0.0000000 -0.7201961 0.0000000 2.0848890 0.0000000 -0.3003845 0.0000000 0.2273292 10 Br 0.2331773 0.0000000 0.7201961 0.0000000 2.0848890 0.0000000 0.3003845 0.0000000 0.2273292 11 Br 0.2331773 0.0000000 -0.7201961 0.0000000 2.0848890 0.0000000 -0.3003845 0.0000000 0.2273292 12 Br 0.2331773 0.0000000 0.7201961 0.0000000 2.0848890 0.0000000 0.3003845 0.0000000 0.2273292 13 Br -1.0804640 0.0000000 -0.2971478 0.0000000 -0.6976826 0.0000000 -0.3326856 0.0000000 -0.7031510 14 Br -1.0804640 0.0000000 0.2971478 0.0000000 -0.6976826 0.0000000 0.3326856 0.0000000 -0.7031510 15 Br -1.0804640 0.0000000 -0.2971478 0.0000000 -0.6976826 0.0000000 -0.3326856 0.0000000 -0.7031510 16 Br -1.0804640 0.0000000 0.2971478 0.0000000 -0.6976826 0.0000000 0.3326856 0.0000000 -0.7031510 17 In 3.0172540 0.0000000 -0.4981151 0.0000000 2.2582068 0.0000000 -0.6063754 0.0000000 2.4021148 18 In 3.0172540 0.0000000 0.4981151 0.0000000 2.2582068 0.0000000 0.6063754 0.0000000 2.4021148 19 In 3.0172540 0.0000000 -0.4981151 0.0000000 2.2582068 0.0000000 -0.6063754 0.0000000 2.4021148 20 In 3.0172540 0.0000000 0.4981151 0.0000000 2.2582068 0.0000000 0.6063754 0.0000000 2.4021148 ---------------------------------------------------------------------------- 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): 0.003 Solver_block: 100 / 320 - Time: 2.157 Solver_block: 200 / 320 - Time: 2.133 Solver_block: 300 / 320 - Time: 2.170 Solver_block: 320 / 320 - Time: 0.539 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.118 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:17:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:17:22]------------------------- 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 8.467379709999998 0.000000000000000 0.000000000000000 b 0.000000000000000 3.668023670000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.339477019999999 Atomic positions (fractional): 1 Cr 0.61262553546479 0.25000000000000 0.04301100406716 51.996 2 Cr 0.88737446453521 0.75000000000000 0.54301100406715 51.996 3 Cr 0.38737446453521 0.75000000000000 0.95698899593285 51.996 4 Cr 0.11262553546479 0.25000000000000 0.45698899593284 51.996 5 Br 0.25622446584313 0.25000000000000 0.30611220451103 79.904 6 Br 0.24377553415687 0.75000000000000 0.80611220451103 79.904 7 Br 0.74377553415687 0.75000000000000 0.69388779548897 79.904 8 Br 0.75622446584313 0.25000000000000 0.19388779548897 79.904 9 Br 0.03948156740368 0.25000000000000 0.60541411443302 79.904 10 Br 0.46051843259632 0.75000000000000 0.10541411443302 79.904 11 Br 0.96051843259632 0.75000000000000 0.39458588556698 79.904 12 Br 0.53948156740368 0.25000000000000 0.89458588556698 79.904 13 Br 0.30791912484977 0.75000000000000 0.49379357872906 79.904 14 Br 0.19208087515023 0.25000000000000 0.99379357872906 79.904 15 Br 0.69208087515023 0.25000000000000 0.50620642127094 79.904 16 Br 0.80791912484977 0.75000000000000 0.00620642127094 79.904 17 In 0.55464433919969 0.75000000000000 0.33475005506167 114.818 18 In 0.94535566080031 0.25000000000000 0.83475005506167 114.818 19 In 0.44535566080032 0.25000000000000 0.66524994493833 114.818 20 In 0.05464433919968 0.75000000000000 0.16524994493833 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.934759419999995 0.000000000000000 0.000000000000000 b 0.000000000000000 11.004071010000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.339477019999999 Atomic positions (fractional): 1 Cr 0.30631276773240 0.08333333333333 0.04301100406716 51.996 > 1 2 Cr 0.80631276773240 0.08333333333333 0.04301100406716 51.996 > 1 3 Cr 0.30631276773240 0.41666666666667 0.04301100406716 51.996 > 1 4 Cr 0.80631276773240 0.41666666666667 0.04301100406716 51.996 > 1 5 Cr 0.30631276773240 0.75000000000000 0.04301100406716 51.996 > 1 6 Cr 0.80631276773240 0.75000000000000 0.04301100406716 51.996 > 1 7 Cr 0.44368723226760 0.25000000000000 0.54301100406715 51.996 > 7 8 Cr 0.94368723226760 0.25000000000000 0.54301100406715 51.996 > 7 9 Cr 0.44368723226760 0.58333333333333 0.54301100406715 51.996 > 7 10 Cr 0.94368723226760 0.58333333333333 0.54301100406715 51.996 > 7 11 Cr 0.44368723226760 0.91666666666667 0.54301100406715 51.996 > 7 12 Cr 0.94368723226760 0.91666666666667 0.54301100406715 51.996 > 7 13 Cr 0.19368723226760 0.25000000000000 0.95698899593285 51.996 > 13 14 Cr 0.69368723226760 0.25000000000000 0.95698899593285 51.996 > 13 15 Cr 0.19368723226760 0.58333333333333 0.95698899593285 51.996 > 13 16 Cr 0.69368723226760 0.58333333333333 0.95698899593285 51.996 > 13 17 Cr 0.19368723226760 0.91666666666667 0.95698899593285 51.996 > 13 18 Cr 0.69368723226760 0.91666666666667 0.95698899593285 51.996 > 13 19 Cr 0.05631276773240 0.08333333333333 0.45698899593284 51.996 > 19 20 Cr 0.55631276773240 0.08333333333333 0.45698899593284 51.996 > 19 21 Cr 0.05631276773240 0.41666666666667 0.45698899593284 51.996 > 19 22 Cr 0.55631276773240 0.41666666666667 0.45698899593284 51.996 > 19 23 Cr 0.05631276773240 0.75000000000000 0.45698899593284 51.996 > 19 24 Cr 0.55631276773240 0.75000000000000 0.45698899593284 51.996 > 19 25 Br 0.12811223292156 0.08333333333333 0.30611220451103 79.904 > 25 26 Br 0.62811223292156 0.08333333333333 0.30611220451103 79.904 > 25 27 Br 0.12811223292156 0.41666666666667 0.30611220451103 79.904 > 25 28 Br 0.62811223292156 0.41666666666667 0.30611220451103 79.904 > 25 29 Br 0.12811223292156 0.75000000000000 0.30611220451103 79.904 > 25 30 Br 0.62811223292156 0.75000000000000 0.30611220451103 79.904 > 25 31 Br 0.12188776707844 0.25000000000000 0.80611220451103 79.904 > 31 32 Br 0.62188776707844 0.25000000000000 0.80611220451103 79.904 > 31 33 Br 0.12188776707844 0.58333333333333 0.80611220451103 79.904 > 31 34 Br 0.62188776707844 0.58333333333333 0.80611220451103 79.904 > 31 35 Br 0.12188776707844 0.91666666666667 0.80611220451103 79.904 > 31 36 Br 0.62188776707844 0.91666666666667 0.80611220451103 79.904 > 31 37 Br 0.37188776707844 0.25000000000000 0.69388779548897 79.904 > 37 38 Br 0.87188776707844 0.25000000000000 0.69388779548897 79.904 > 37 39 Br 0.37188776707844 0.58333333333333 0.69388779548897 79.904 > 37 40 Br 0.87188776707844 0.58333333333333 0.69388779548897 79.904 > 37 41 Br 0.37188776707844 0.91666666666667 0.69388779548897 79.904 > 37 42 Br 0.87188776707844 0.91666666666667 0.69388779548897 79.904 > 37 43 Br 0.37811223292156 0.08333333333333 0.19388779548897 79.904 > 43 44 Br 0.87811223292156 0.08333333333333 0.19388779548897 79.904 > 43 45 Br 0.37811223292156 0.41666666666667 0.19388779548897 79.904 > 43 46 Br 0.87811223292156 0.41666666666667 0.19388779548897 79.904 > 43 47 Br 0.37811223292156 0.75000000000000 0.19388779548897 79.904 > 43 48 Br 0.87811223292156 0.75000000000000 0.19388779548897 79.904 > 43 49 Br 0.01974078370184 0.08333333333333 0.60541411443302 79.904 > 49 50 Br 0.51974078370184 0.08333333333333 0.60541411443302 79.904 > 49 51 Br 0.01974078370184 0.41666666666667 0.60541411443302 79.904 > 49 52 Br 0.51974078370184 0.41666666666667 0.60541411443302 79.904 > 49 53 Br 0.01974078370184 0.75000000000000 0.60541411443302 79.904 > 49 54 Br 0.51974078370184 0.75000000000000 0.60541411443302 79.904 > 49 55 Br 0.23025921629816 0.25000000000000 0.10541411443302 79.904 > 55 56 Br 0.73025921629816 0.25000000000000 0.10541411443302 79.904 > 55 57 Br 0.23025921629816 0.58333333333333 0.10541411443302 79.904 > 55 58 Br 0.73025921629816 0.58333333333333 0.10541411443302 79.904 > 55 59 Br 0.23025921629816 0.91666666666667 0.10541411443302 79.904 > 55 60 Br 0.73025921629816 0.91666666666667 0.10541411443302 79.904 > 55 61 Br 0.48025921629816 0.25000000000000 0.39458588556698 79.904 > 61 62 Br 0.98025921629816 0.25000000000000 0.39458588556698 79.904 > 61 63 Br 0.48025921629816 0.58333333333333 0.39458588556698 79.904 > 61 64 Br 0.98025921629816 0.58333333333333 0.39458588556698 79.904 > 61 65 Br 0.48025921629816 0.91666666666667 0.39458588556698 79.904 > 61 66 Br 0.98025921629816 0.91666666666667 0.39458588556698 79.904 > 61 67 Br 0.26974078370184 0.08333333333333 0.89458588556698 79.904 > 67 68 Br 0.76974078370184 0.08333333333333 0.89458588556698 79.904 > 67 69 Br 0.26974078370184 0.41666666666667 0.89458588556698 79.904 > 67 70 Br 0.76974078370184 0.41666666666667 0.89458588556698 79.904 > 67 71 Br 0.26974078370184 0.75000000000000 0.89458588556698 79.904 > 67 72 Br 0.76974078370184 0.75000000000000 0.89458588556698 79.904 > 67 73 Br 0.15395956242488 0.25000000000000 0.49379357872906 79.904 > 73 74 Br 0.65395956242488 0.25000000000000 0.49379357872906 79.904 > 73 75 Br 0.15395956242488 0.58333333333333 0.49379357872906 79.904 > 73 76 Br 0.65395956242488 0.58333333333333 0.49379357872906 79.904 > 73 77 Br 0.15395956242488 0.91666666666667 0.49379357872906 79.904 > 73 78 Br 0.65395956242488 0.91666666666667 0.49379357872906 79.904 > 73 79 Br 0.09604043757512 0.08333333333333 0.99379357872906 79.904 > 79 80 Br 0.59604043757512 0.08333333333333 0.99379357872906 79.904 > 79 81 Br 0.09604043757512 0.41666666666667 0.99379357872906 79.904 > 79 82 Br 0.59604043757512 0.41666666666667 0.99379357872906 79.904 > 79 83 Br 0.09604043757512 0.75000000000000 0.99379357872906 79.904 > 79 84 Br 0.59604043757512 0.75000000000000 0.99379357872906 79.904 > 79 85 Br 0.34604043757512 0.08333333333333 0.50620642127094 79.904 > 85 86 Br 0.84604043757512 0.08333333333333 0.50620642127094 79.904 > 85 87 Br 0.34604043757512 0.41666666666667 0.50620642127094 79.904 > 85 88 Br 0.84604043757512 0.41666666666667 0.50620642127094 79.904 > 85 89 Br 0.34604043757512 0.75000000000000 0.50620642127094 79.904 > 85 90 Br 0.84604043757512 0.75000000000000 0.50620642127094 79.904 > 85 91 Br 0.40395956242488 0.25000000000000 0.00620642127094 79.904 > 91 92 Br 0.90395956242488 0.25000000000000 0.00620642127094 79.904 > 91 93 Br 0.40395956242488 0.58333333333333 0.00620642127094 79.904 > 91 94 Br 0.90395956242488 0.58333333333333 0.00620642127094 79.904 > 91 95 Br 0.40395956242488 0.91666666666667 0.00620642127094 79.904 > 91 96 Br 0.90395956242488 0.91666666666667 0.00620642127094 79.904 > 91 97 In 0.27732216959984 0.25000000000000 0.33475005506167 114.818 > 97 98 In 0.77732216959984 0.25000000000000 0.33475005506167 114.818 > 97 99 In 0.27732216959984 0.58333333333333 0.33475005506167 114.818 > 97 100 In 0.77732216959984 0.58333333333333 0.33475005506167 114.818 > 97 101 In 0.27732216959984 0.91666666666667 0.33475005506167 114.818 > 97 102 In 0.77732216959984 0.91666666666667 0.33475005506167 114.818 > 97 103 In 0.47267783040016 0.08333333333333 0.83475005506167 114.818 > 103 104 In 0.97267783040016 0.08333333333333 0.83475005506167 114.818 > 103 105 In 0.47267783040016 0.41666666666667 0.83475005506167 114.818 > 103 106 In 0.97267783040016 0.41666666666667 0.83475005506167 114.818 > 103 107 In 0.47267783040016 0.75000000000000 0.83475005506167 114.818 > 103 108 In 0.97267783040016 0.75000000000000 0.83475005506167 114.818 > 103 109 In 0.22267783040016 0.08333333333333 0.66524994493833 114.818 > 109 110 In 0.72267783040016 0.08333333333333 0.66524994493833 114.818 > 109 111 In 0.22267783040016 0.41666666666667 0.66524994493833 114.818 > 109 112 In 0.72267783040016 0.41666666666667 0.66524994493833 114.818 > 109 113 In 0.22267783040016 0.75000000000000 0.66524994493833 114.818 > 109 114 In 0.72267783040016 0.75000000000000 0.66524994493833 114.818 > 109 115 In 0.02732216959984 0.25000000000000 0.16524994493833 114.818 > 115 116 In 0.52732216959984 0.25000000000000 0.16524994493833 114.818 > 115 117 In 0.02732216959984 0.58333333333333 0.16524994493833 114.818 > 115 118 In 0.52732216959984 0.58333333333333 0.16524994493833 114.818 > 115 119 In 0.02732216959984 0.91666666666667 0.16524994493833 114.818 > 115 120 In 0.52732216959984 0.91666666666667 0.16524994493833 114.818 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 20.5735290 0.0000000 0.0000000 0.0000000 46.3639829 0.0000000 0.0000000 0.0000000 21.9391013 -------------------------- Born effective charges -------------------------- 1 Cr -0.3666098 0.0000000 -1.0755310 0.0000000 -2.6169464 0.0000000 -0.5122970 0.0000000 -0.4349956 2 Cr -0.3666098 0.0000000 1.0755310 0.0000000 -2.6169464 0.0000000 0.5122970 0.0000000 -0.4349956 3 Cr -0.3666098 0.0000000 -1.0755310 0.0000000 -2.6169464 0.0000000 -0.5122970 0.0000000 -0.4349956 4 Cr -0.3666098 0.0000000 1.0755310 0.0000000 -2.6169464 0.0000000 0.5122970 0.0000000 -0.4349956 5 Br -1.8033575 0.0000000 -0.4828098 0.0000000 -1.0284669 0.0000000 -0.2141593 0.0000000 -1.4912974 6 Br -1.8033575 0.0000000 0.4828098 0.0000000 -1.0284669 0.0000000 0.2141593 0.0000000 -1.4912974 7 Br -1.8033575 0.0000000 -0.4828098 0.0000000 -1.0284669 0.0000000 -0.2141593 0.0000000 -1.4912974 8 Br -1.8033575 0.0000000 0.4828098 0.0000000 -1.0284669 0.0000000 0.2141593 0.0000000 -1.4912974 9 Br 0.2331773 0.0000000 -0.7201961 0.0000000 2.0848890 0.0000000 -0.3003845 0.0000000 0.2273292 10 Br 0.2331773 0.0000000 0.7201961 0.0000000 2.0848890 0.0000000 0.3003845 0.0000000 0.2273292 11 Br 0.2331773 0.0000000 -0.7201961 0.0000000 2.0848890 0.0000000 -0.3003845 0.0000000 0.2273292 12 Br 0.2331773 0.0000000 0.7201961 0.0000000 2.0848890 0.0000000 0.3003845 0.0000000 0.2273292 13 Br -1.0804640 0.0000000 -0.2971478 0.0000000 -0.6976826 0.0000000 -0.3326856 0.0000000 -0.7031510 14 Br -1.0804640 0.0000000 0.2971478 0.0000000 -0.6976826 0.0000000 0.3326856 0.0000000 -0.7031510 15 Br -1.0804640 0.0000000 -0.2971478 0.0000000 -0.6976826 0.0000000 -0.3326856 0.0000000 -0.7031510 16 Br -1.0804640 0.0000000 0.2971478 0.0000000 -0.6976826 0.0000000 0.3326856 0.0000000 -0.7031510 17 In 3.0172540 0.0000000 -0.4981151 0.0000000 2.2582068 0.0000000 -0.6063754 0.0000000 2.4021148 18 In 3.0172540 0.0000000 0.4981151 0.0000000 2.2582068 0.0000000 0.6063754 0.0000000 2.4021148 19 In 3.0172540 0.0000000 -0.4981151 0.0000000 2.2582068 0.0000000 -0.6063754 0.0000000 2.4021148 20 In 3.0172540 0.0000000 0.4981151 0.0000000 2.2582068 0.0000000 0.6063754 0.0000000 2.4021148 ---------------------------------------------------------------------------- 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:17:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:17:44]------------------------- 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 8.467379709999998 0.000000000000000 0.000000000000000 b 0.000000000000000 3.668023670000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.339477019999999 Atomic positions (fractional): 1 Cr 0.61262553546479 0.25000000000000 0.04301100406716 51.996 2 Cr 0.88737446453521 0.75000000000000 0.54301100406715 51.996 3 Cr 0.38737446453521 0.75000000000000 0.95698899593285 51.996 4 Cr 0.11262553546479 0.25000000000000 0.45698899593284 51.996 5 Br 0.25622446584313 0.25000000000000 0.30611220451103 79.904 6 Br 0.24377553415687 0.75000000000000 0.80611220451103 79.904 7 Br 0.74377553415687 0.75000000000000 0.69388779548897 79.904 8 Br 0.75622446584313 0.25000000000000 0.19388779548897 79.904 9 Br 0.03948156740368 0.25000000000000 0.60541411443302 79.904 10 Br 0.46051843259632 0.75000000000000 0.10541411443302 79.904 11 Br 0.96051843259632 0.75000000000000 0.39458588556698 79.904 12 Br 0.53948156740368 0.25000000000000 0.89458588556698 79.904 13 Br 0.30791912484977 0.75000000000000 0.49379357872906 79.904 14 Br 0.19208087515023 0.25000000000000 0.99379357872906 79.904 15 Br 0.69208087515023 0.25000000000000 0.50620642127094 79.904 16 Br 0.80791912484977 0.75000000000000 0.00620642127094 79.904 17 In 0.55464433919969 0.75000000000000 0.33475005506167 114.818 18 In 0.94535566080031 0.25000000000000 0.83475005506167 114.818 19 In 0.44535566080032 0.25000000000000 0.66524994493833 114.818 20 In 0.05464433919968 0.75000000000000 0.16524994493833 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.934759419999995 0.000000000000000 0.000000000000000 b 0.000000000000000 11.004071010000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.339477019999999 Atomic positions (fractional): 1 Cr 0.30631276773240 0.08333333333333 0.04301100406716 51.996 > 1 2 Cr 0.80631276773240 0.08333333333333 0.04301100406716 51.996 > 1 3 Cr 0.30631276773240 0.41666666666667 0.04301100406716 51.996 > 1 4 Cr 0.80631276773240 0.41666666666667 0.04301100406716 51.996 > 1 5 Cr 0.30631276773240 0.75000000000000 0.04301100406716 51.996 > 1 6 Cr 0.80631276773240 0.75000000000000 0.04301100406716 51.996 > 1 7 Cr 0.44368723226760 0.25000000000000 0.54301100406715 51.996 > 7 8 Cr 0.94368723226760 0.25000000000000 0.54301100406715 51.996 > 7 9 Cr 0.44368723226760 0.58333333333333 0.54301100406715 51.996 > 7 10 Cr 0.94368723226760 0.58333333333333 0.54301100406715 51.996 > 7 11 Cr 0.44368723226760 0.91666666666667 0.54301100406715 51.996 > 7 12 Cr 0.94368723226760 0.91666666666667 0.54301100406715 51.996 > 7 13 Cr 0.19368723226760 0.25000000000000 0.95698899593285 51.996 > 13 14 Cr 0.69368723226760 0.25000000000000 0.95698899593285 51.996 > 13 15 Cr 0.19368723226760 0.58333333333333 0.95698899593285 51.996 > 13 16 Cr 0.69368723226760 0.58333333333333 0.95698899593285 51.996 > 13 17 Cr 0.19368723226760 0.91666666666667 0.95698899593285 51.996 > 13 18 Cr 0.69368723226760 0.91666666666667 0.95698899593285 51.996 > 13 19 Cr 0.05631276773240 0.08333333333333 0.45698899593284 51.996 > 19 20 Cr 0.55631276773240 0.08333333333333 0.45698899593284 51.996 > 19 21 Cr 0.05631276773240 0.41666666666667 0.45698899593284 51.996 > 19 22 Cr 0.55631276773240 0.41666666666667 0.45698899593284 51.996 > 19 23 Cr 0.05631276773240 0.75000000000000 0.45698899593284 51.996 > 19 24 Cr 0.55631276773240 0.75000000000000 0.45698899593284 51.996 > 19 25 Br 0.12811223292156 0.08333333333333 0.30611220451103 79.904 > 25 26 Br 0.62811223292156 0.08333333333333 0.30611220451103 79.904 > 25 27 Br 0.12811223292156 0.41666666666667 0.30611220451103 79.904 > 25 28 Br 0.62811223292156 0.41666666666667 0.30611220451103 79.904 > 25 29 Br 0.12811223292156 0.75000000000000 0.30611220451103 79.904 > 25 30 Br 0.62811223292156 0.75000000000000 0.30611220451103 79.904 > 25 31 Br 0.12188776707844 0.25000000000000 0.80611220451103 79.904 > 31 32 Br 0.62188776707844 0.25000000000000 0.80611220451103 79.904 > 31 33 Br 0.12188776707844 0.58333333333333 0.80611220451103 79.904 > 31 34 Br 0.62188776707844 0.58333333333333 0.80611220451103 79.904 > 31 35 Br 0.12188776707844 0.91666666666667 0.80611220451103 79.904 > 31 36 Br 0.62188776707844 0.91666666666667 0.80611220451103 79.904 > 31 37 Br 0.37188776707844 0.25000000000000 0.69388779548897 79.904 > 37 38 Br 0.87188776707844 0.25000000000000 0.69388779548897 79.904 > 37 39 Br 0.37188776707844 0.58333333333333 0.69388779548897 79.904 > 37 40 Br 0.87188776707844 0.58333333333333 0.69388779548897 79.904 > 37 41 Br 0.37188776707844 0.91666666666667 0.69388779548897 79.904 > 37 42 Br 0.87188776707844 0.91666666666667 0.69388779548897 79.904 > 37 43 Br 0.37811223292156 0.08333333333333 0.19388779548897 79.904 > 43 44 Br 0.87811223292156 0.08333333333333 0.19388779548897 79.904 > 43 45 Br 0.37811223292156 0.41666666666667 0.19388779548897 79.904 > 43 46 Br 0.87811223292156 0.41666666666667 0.19388779548897 79.904 > 43 47 Br 0.37811223292156 0.75000000000000 0.19388779548897 79.904 > 43 48 Br 0.87811223292156 0.75000000000000 0.19388779548897 79.904 > 43 49 Br 0.01974078370184 0.08333333333333 0.60541411443302 79.904 > 49 50 Br 0.51974078370184 0.08333333333333 0.60541411443302 79.904 > 49 51 Br 0.01974078370184 0.41666666666667 0.60541411443302 79.904 > 49 52 Br 0.51974078370184 0.41666666666667 0.60541411443302 79.904 > 49 53 Br 0.01974078370184 0.75000000000000 0.60541411443302 79.904 > 49 54 Br 0.51974078370184 0.75000000000000 0.60541411443302 79.904 > 49 55 Br 0.23025921629816 0.25000000000000 0.10541411443302 79.904 > 55 56 Br 0.73025921629816 0.25000000000000 0.10541411443302 79.904 > 55 57 Br 0.23025921629816 0.58333333333333 0.10541411443302 79.904 > 55 58 Br 0.73025921629816 0.58333333333333 0.10541411443302 79.904 > 55 59 Br 0.23025921629816 0.91666666666667 0.10541411443302 79.904 > 55 60 Br 0.73025921629816 0.91666666666667 0.10541411443302 79.904 > 55 61 Br 0.48025921629816 0.25000000000000 0.39458588556698 79.904 > 61 62 Br 0.98025921629816 0.25000000000000 0.39458588556698 79.904 > 61 63 Br 0.48025921629816 0.58333333333333 0.39458588556698 79.904 > 61 64 Br 0.98025921629816 0.58333333333333 0.39458588556698 79.904 > 61 65 Br 0.48025921629816 0.91666666666667 0.39458588556698 79.904 > 61 66 Br 0.98025921629816 0.91666666666667 0.39458588556698 79.904 > 61 67 Br 0.26974078370184 0.08333333333333 0.89458588556698 79.904 > 67 68 Br 0.76974078370184 0.08333333333333 0.89458588556698 79.904 > 67 69 Br 0.26974078370184 0.41666666666667 0.89458588556698 79.904 > 67 70 Br 0.76974078370184 0.41666666666667 0.89458588556698 79.904 > 67 71 Br 0.26974078370184 0.75000000000000 0.89458588556698 79.904 > 67 72 Br 0.76974078370184 0.75000000000000 0.89458588556698 79.904 > 67 73 Br 0.15395956242488 0.25000000000000 0.49379357872906 79.904 > 73 74 Br 0.65395956242488 0.25000000000000 0.49379357872906 79.904 > 73 75 Br 0.15395956242488 0.58333333333333 0.49379357872906 79.904 > 73 76 Br 0.65395956242488 0.58333333333333 0.49379357872906 79.904 > 73 77 Br 0.15395956242488 0.91666666666667 0.49379357872906 79.904 > 73 78 Br 0.65395956242488 0.91666666666667 0.49379357872906 79.904 > 73 79 Br 0.09604043757512 0.08333333333333 0.99379357872906 79.904 > 79 80 Br 0.59604043757512 0.08333333333333 0.99379357872906 79.904 > 79 81 Br 0.09604043757512 0.41666666666667 0.99379357872906 79.904 > 79 82 Br 0.59604043757512 0.41666666666667 0.99379357872906 79.904 > 79 83 Br 0.09604043757512 0.75000000000000 0.99379357872906 79.904 > 79 84 Br 0.59604043757512 0.75000000000000 0.99379357872906 79.904 > 79 85 Br 0.34604043757512 0.08333333333333 0.50620642127094 79.904 > 85 86 Br 0.84604043757512 0.08333333333333 0.50620642127094 79.904 > 85 87 Br 0.34604043757512 0.41666666666667 0.50620642127094 79.904 > 85 88 Br 0.84604043757512 0.41666666666667 0.50620642127094 79.904 > 85 89 Br 0.34604043757512 0.75000000000000 0.50620642127094 79.904 > 85 90 Br 0.84604043757512 0.75000000000000 0.50620642127094 79.904 > 85 91 Br 0.40395956242488 0.25000000000000 0.00620642127094 79.904 > 91 92 Br 0.90395956242488 0.25000000000000 0.00620642127094 79.904 > 91 93 Br 0.40395956242488 0.58333333333333 0.00620642127094 79.904 > 91 94 Br 0.90395956242488 0.58333333333333 0.00620642127094 79.904 > 91 95 Br 0.40395956242488 0.91666666666667 0.00620642127094 79.904 > 91 96 Br 0.90395956242488 0.91666666666667 0.00620642127094 79.904 > 91 97 In 0.27732216959984 0.25000000000000 0.33475005506167 114.818 > 97 98 In 0.77732216959984 0.25000000000000 0.33475005506167 114.818 > 97 99 In 0.27732216959984 0.58333333333333 0.33475005506167 114.818 > 97 100 In 0.77732216959984 0.58333333333333 0.33475005506167 114.818 > 97 101 In 0.27732216959984 0.91666666666667 0.33475005506167 114.818 > 97 102 In 0.77732216959984 0.91666666666667 0.33475005506167 114.818 > 97 103 In 0.47267783040016 0.08333333333333 0.83475005506167 114.818 > 103 104 In 0.97267783040016 0.08333333333333 0.83475005506167 114.818 > 103 105 In 0.47267783040016 0.41666666666667 0.83475005506167 114.818 > 103 106 In 0.97267783040016 0.41666666666667 0.83475005506167 114.818 > 103 107 In 0.47267783040016 0.75000000000000 0.83475005506167 114.818 > 103 108 In 0.97267783040016 0.75000000000000 0.83475005506167 114.818 > 103 109 In 0.22267783040016 0.08333333333333 0.66524994493833 114.818 > 109 110 In 0.72267783040016 0.08333333333333 0.66524994493833 114.818 > 109 111 In 0.22267783040016 0.41666666666667 0.66524994493833 114.818 > 109 112 In 0.72267783040016 0.41666666666667 0.66524994493833 114.818 > 109 113 In 0.22267783040016 0.75000000000000 0.66524994493833 114.818 > 109 114 In 0.72267783040016 0.75000000000000 0.66524994493833 114.818 > 109 115 In 0.02732216959984 0.25000000000000 0.16524994493833 114.818 > 115 116 In 0.52732216959984 0.25000000000000 0.16524994493833 114.818 > 115 117 In 0.02732216959984 0.58333333333333 0.16524994493833 114.818 > 115 118 In 0.52732216959984 0.58333333333333 0.16524994493833 114.818 > 115 119 In 0.02732216959984 0.91666666666667 0.16524994493833 114.818 > 115 120 In 0.52732216959984 0.91666666666667 0.16524994493833 114.818 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 20.5735290 0.0000000 0.0000000 0.0000000 46.3639829 0.0000000 0.0000000 0.0000000 21.9391013 -------------------------- Born effective charges -------------------------- 1 Cr -0.3666098 0.0000000 -1.0755310 0.0000000 -2.6169464 0.0000000 -0.5122970 0.0000000 -0.4349956 2 Cr -0.3666098 0.0000000 1.0755310 0.0000000 -2.6169464 0.0000000 0.5122970 0.0000000 -0.4349956 3 Cr -0.3666098 0.0000000 -1.0755310 0.0000000 -2.6169464 0.0000000 -0.5122970 0.0000000 -0.4349956 4 Cr -0.3666098 0.0000000 1.0755310 0.0000000 -2.6169464 0.0000000 0.5122970 0.0000000 -0.4349956 5 Br -1.8033575 0.0000000 -0.4828098 0.0000000 -1.0284669 0.0000000 -0.2141593 0.0000000 -1.4912974 6 Br -1.8033575 0.0000000 0.4828098 0.0000000 -1.0284669 0.0000000 0.2141593 0.0000000 -1.4912974 7 Br -1.8033575 0.0000000 -0.4828098 0.0000000 -1.0284669 0.0000000 -0.2141593 0.0000000 -1.4912974 8 Br -1.8033575 0.0000000 0.4828098 0.0000000 -1.0284669 0.0000000 0.2141593 0.0000000 -1.4912974 9 Br 0.2331773 0.0000000 -0.7201961 0.0000000 2.0848890 0.0000000 -0.3003845 0.0000000 0.2273292 10 Br 0.2331773 0.0000000 0.7201961 0.0000000 2.0848890 0.0000000 0.3003845 0.0000000 0.2273292 11 Br 0.2331773 0.0000000 -0.7201961 0.0000000 2.0848890 0.0000000 -0.3003845 0.0000000 0.2273292 12 Br 0.2331773 0.0000000 0.7201961 0.0000000 2.0848890 0.0000000 0.3003845 0.0000000 0.2273292 13 Br -1.0804640 0.0000000 -0.2971478 0.0000000 -0.6976826 0.0000000 -0.3326856 0.0000000 -0.7031510 14 Br -1.0804640 0.0000000 0.2971478 0.0000000 -0.6976826 0.0000000 0.3326856 0.0000000 -0.7031510 15 Br -1.0804640 0.0000000 -0.2971478 0.0000000 -0.6976826 0.0000000 -0.3326856 0.0000000 -0.7031510 16 Br -1.0804640 0.0000000 0.2971478 0.0000000 -0.6976826 0.0000000 0.3326856 0.0000000 -0.7031510 17 In 3.0172540 0.0000000 -0.4981151 0.0000000 2.2582068 0.0000000 -0.6063754 0.0000000 2.4021148 18 In 3.0172540 0.0000000 0.4981151 0.0000000 2.2582068 0.0000000 0.6063754 0.0000000 2.4021148 19 In 3.0172540 0.0000000 -0.4981151 0.0000000 2.2582068 0.0000000 -0.6063754 0.0000000 2.4021148 20 In 3.0172540 0.0000000 0.4981151 0.0000000 2.2582068 0.0000000 0.6063754 0.0000000 2.4021148 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 14 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: 0.53, Number of G-points: 279, Lambda: 0.30 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/64) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 64 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 0.753 ( 0.000 0.000 0.000) 0.000 0.844 ( 0.000 0.000 0.000) 0.000 0.869 ( 0.000 0.000 0.000) 0.000 1.066 ( 0.000 0.000 0.000) 0.000 1.076 ( 0.000 0.000 0.000) 0.000 1.122 ( 0.000 0.000 0.000) 0.000 1.125 ( 0.000 0.000 0.000) 0.000 1.187 ( 0.000 0.000 0.000) 0.000 1.443 ( 0.000 0.000 0.000) 0.000 1.465 ( 0.000 0.000 0.000) 0.000 1.651 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.832 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 2.005 ( 0.000 0.000 0.000) 0.000 2.104 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.154 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 2.661 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 2.902 ( 0.000 0.000 0.000) 0.000 2.923 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 2.979 ( 0.000 0.000 0.000) 0.000 3.111 ( 0.000 0.000 0.000) 0.000 3.168 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.386 ( 0.000 0.000 0.000) 0.000 3.576 ( 0.000 0.000 0.000) 0.000 3.645 ( 0.000 0.000 0.000) 0.000 3.658 ( 0.000 0.000 0.000) 0.000 3.855 ( 0.000 0.000 0.000) 0.000 3.887 ( 0.000 0.000 0.000) 0.000 3.893 ( 0.000 0.000 0.000) 0.000 3.898 ( 0.000 0.000 0.000) 0.000 3.995 ( 0.000 0.000 0.000) 0.000 4.112 ( 0.000 0.000 0.000) 0.000 4.125 ( 0.000 0.000 0.000) 0.000 4.517 ( 0.000 0.000 0.000) 0.000 4.578 ( 0.000 0.000 0.000) 0.000 4.865 ( 0.000 0.000 0.000) 0.000 4.867 ( 0.000 0.000 0.000) 0.000 5.416 ( 0.000 0.000 0.000) 0.000 5.502 ( 0.000 0.000 0.000) 0.000 6.649 ( 0.000 0.000 0.000) 0.000 6.659 ( 0.000 0.000 0.000) 0.000 6.979 ( 0.000 0.000 0.000) 0.000 7.022 ( 0.000 0.000 0.000) 0.000 7.098 ( 0.000 0.000 0.000) 0.000 7.098 ( 0.000 0.000 0.000) 0.000 7.489 ( 0.000 0.000 0.000) 0.000 7.526 ( 0.000 0.000 0.000) 0.000 8.734 ( 0.000 0.000 0.000) 0.000 8.756 ( 0.000 0.000 0.000) 0.000 9.188 ( 0.000 0.000 0.000) 0.000 9.241 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/64) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.274 ( 14.198 0.000 0.000) 14.198 0.350 ( 16.930 0.000 0.000) 16.930 0.441 ( 20.830 0.000 0.000) 20.830 0.781 ( 2.270 0.000 0.000) 2.270 0.860 ( 1.560 0.000 0.000) 1.560 0.908 ( 3.204 0.000 0.000) 3.204 0.986 ( -3.104 0.000 0.000) 3.104 1.056 ( -1.056 0.000 0.000) 1.056 1.111 ( -0.842 0.000 0.000) 0.842 1.131 ( 0.555 0.000 0.000) 0.555 1.245 ( -1.819 0.000 0.000) 1.819 1.463 ( -0.565 0.000 0.000) 0.565 1.576 ( -3.907 0.000 0.000) 3.907 1.624 ( 5.584 0.000 0.000) 5.584 1.657 ( -5.356 0.000 0.000) 5.356 1.848 ( -0.942 0.000 0.000) 0.942 2.001 ( -0.770 0.000 0.000) 0.770 2.083 ( -2.021 0.000 0.000) 2.021 2.086 ( -2.331 0.000 0.000) 2.331 2.150 ( 7.373 0.000 0.000) 7.373 2.195 ( 3.491 0.000 0.000) 3.491 2.363 ( -6.876 0.000 0.000) 6.876 2.824 ( -3.661 0.000 0.000) 3.661 2.850 ( -2.186 0.000 0.000) 2.186 2.920 ( -0.191 0.000 0.000) 0.191 2.951 ( -0.172 0.000 0.000) 0.172 2.953 ( 3.039 0.000 0.000) 3.039 2.998 ( 1.486 0.000 0.000) 1.486 3.129 ( 1.489 0.000 0.000) 1.489 3.168 ( 0.081 0.000 0.000) 0.081 3.342 ( -3.896 0.000 0.000) 3.896 3.378 ( -0.793 0.000 0.000) 0.793 3.544 ( -1.202 0.000 0.000) 1.202 3.647 ( 0.178 0.000 0.000) 0.178 3.679 ( 1.112 0.000 0.000) 1.112 3.839 ( -1.297 0.000 0.000) 1.297 3.848 ( -4.528 0.000 0.000) 4.528 3.859 ( -2.231 0.000 0.000) 2.231 3.901 ( 0.671 0.000 0.000) 0.671 3.997 ( 0.098 0.000 0.000) 0.098 4.143 ( 2.739 0.000 0.000) 2.739 4.163 ( 3.153 0.000 0.000) 3.153 4.504 ( -1.096 0.000 0.000) 1.096 4.544 ( -2.755 0.000 0.000) 2.755 4.916 ( 4.196 0.000 0.000) 4.196 4.924 ( 2.397 0.000 0.000) 2.397 5.400 ( -1.536 0.000 0.000) 1.536 5.469 ( -3.111 0.000 0.000) 3.111 6.657 ( 0.726 0.000 0.000) 0.726 6.666 ( 0.671 0.000 0.000) 0.671 6.974 ( -0.449 0.000 0.000) 0.449 7.012 ( -0.976 0.000 0.000) 0.976 7.099 ( 0.018 0.000 0.000) 0.018 7.099 ( 0.058 0.000 0.000) 0.058 7.490 ( 0.035 0.000 0.000) 0.035 7.522 ( -0.426 0.000 0.000) 0.426 8.731 ( -0.260 0.000 0.000) 0.260 8.748 ( -0.703 0.000 0.000) 0.703 9.234 ( 1.449 0.000 0.000) 1.449 9.257 ( 1.375 0.000 0.000) 1.375 ======================= Grid point 2 (3/64) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 14.429 0.000 0.000) 14.429 0.650 ( 13.146 0.000 0.000) 13.146 0.709 ( 5.289 0.000 0.000) 5.289 0.817 ( 0.830 0.000 0.000) 0.830 0.902 ( 2.646 0.000 0.000) 2.646 0.941 ( -1.098 0.000 0.000) 1.098 1.020 ( -2.713 0.000 0.000) 2.713 1.096 ( -4.845 0.000 0.000) 4.845 1.111 ( 9.896 0.000 0.000) 9.896 1.114 ( 1.636 0.000 0.000) 1.636 1.144 ( 0.675 0.000 0.000) 0.675 1.358 ( -5.701 0.000 0.000) 5.701 1.488 ( -9.263 0.000 0.000) 9.263 1.579 ( -0.373 0.000 0.000) 0.373 1.796 ( 9.571 0.000 0.000) 9.571 1.904 ( 4.590 0.000 0.000) 4.590 1.990 ( -0.146 0.000 0.000) 0.146 2.033 ( -2.507 0.000 0.000) 2.507 2.035 ( -2.391 0.000 0.000) 2.391 2.167 ( -9.925 0.000 0.000) 9.925 2.262 ( 3.545 0.000 0.000) 3.545 2.270 ( 1.404 0.000 0.000) 1.404 2.751 ( -2.765 0.000 0.000) 2.765 2.794 ( -3.292 0.000 0.000) 3.292 2.921 ( 0.350 0.000 0.000) 0.350 2.944 ( -0.522 0.000 0.000) 0.522 3.006 ( 2.011 0.000 0.000) 2.011 3.021 ( 0.669 0.000 0.000) 0.669 3.158 ( 1.192 0.000 0.000) 1.192 3.171 ( 0.181 0.000 0.000) 0.181 3.265 ( -2.873 0.000 0.000) 2.873 3.321 ( -4.057 0.000 0.000) 4.057 3.569 ( 3.094 0.000 0.000) 3.094 3.651 ( 0.182 0.000 0.000) 0.182 3.688 ( -0.210 0.000 0.000) 0.210 3.748 ( -5.029 0.000 0.000) 5.029 3.814 ( -1.034 0.000 0.000) 1.034 3.820 ( -1.495 0.000 0.000) 1.495 3.924 ( 1.735 0.000 0.000) 1.735 3.993 ( -0.724 0.000 0.000) 0.724 4.201 ( 2.742 0.000 0.000) 2.742 4.220 ( 2.134 0.000 0.000) 2.134 4.481 ( -1.042 0.000 0.000) 1.042 4.493 ( -2.045 0.000 0.000) 2.045 4.979 ( 2.861 0.000 0.000) 2.861 4.994 ( 3.031 0.000 0.000) 3.031 5.365 ( -1.646 0.000 0.000) 1.646 5.398 ( -3.567 0.000 0.000) 3.567 6.673 ( 0.852 0.000 0.000) 0.852 6.680 ( 0.588 0.000 0.000) 0.588 6.966 ( -0.253 0.000 0.000) 0.253 6.988 ( -1.247 0.000 0.000) 1.247 7.099 ( 0.041 0.000 0.000) 0.041 7.100 ( 0.029 0.000 0.000) 0.029 7.492 ( 0.236 0.000 0.000) 0.236 7.511 ( -0.627 0.000 0.000) 0.627 8.726 ( -0.164 0.000 0.000) 0.164 8.734 ( -0.630 0.000 0.000) 0.630 9.267 ( 1.630 0.000 0.000) 1.630 9.283 ( 1.011 0.000 0.000) 1.011 ======================= Grid point 3 (4/64) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( -0.203 0.000 0.000) 0.203 0.768 ( 0.203 0.000 0.000) 0.203 0.855 ( -7.521 0.000 0.000) 7.521 0.855 ( 7.521 0.000 0.000) 7.521 0.862 ( -10.955 0.000 0.000) 10.955 0.862 ( 10.955 0.000 0.000) 10.955 0.959 ( -3.113 0.000 0.000) 3.113 0.959 ( 3.113 0.000 0.000) 3.113 1.146 ( -0.821 0.000 0.000) 0.821 1.146 ( 0.821 0.000 0.000) 0.821 1.332 ( -2.731 0.000 0.000) 2.731 1.332 ( 2.731 0.000 0.000) 2.731 1.452 ( -12.397 0.000 0.000) 12.397 1.452 ( 12.397 0.000 0.000) 12.397 1.958 ( -5.713 0.000 0.000) 5.713 1.958 ( 5.713 0.000 0.000) 5.713 1.992 ( -5.269 0.000 0.000) 5.269 1.992 ( 5.269 0.000 0.000) 5.269 2.007 ( -0.132 0.000 0.000) 0.132 2.007 ( 0.132 0.000 0.000) 0.132 2.289 ( -0.229 0.000 0.000) 0.229 2.289 ( 0.229 0.000 0.000) 0.229 2.740 ( -1.596 0.000 0.000) 1.596 2.740 ( 1.596 0.000 0.000) 1.596 2.932 ( -0.681 0.000 0.000) 0.681 2.932 ( 0.681 0.000 0.000) 0.681 3.025 ( -0.187 0.000 0.000) 0.187 3.025 ( 0.187 0.000 0.000) 0.187 3.172 ( -0.257 0.000 0.000) 0.257 3.172 ( 0.257 0.000 0.000) 0.257 3.256 ( -1.868 0.000 0.000) 1.868 3.256 ( 1.868 0.000 0.000) 1.868 3.636 ( -2.908 0.000 0.000) 2.908 3.636 ( 2.908 0.000 0.000) 2.908 3.681 ( -0.500 0.000 0.000) 0.500 3.681 ( 0.500 0.000 0.000) 0.500 3.804 ( -0.089 0.000 0.000) 0.089 3.804 ( 0.089 0.000 0.000) 0.089 3.965 ( -2.057 0.000 0.000) 2.057 3.965 ( 2.057 0.000 0.000) 2.057 4.236 ( -0.574 0.000 0.000) 0.574 4.236 ( 0.574 0.000 0.000) 0.574 4.471 ( -0.182 0.000 0.000) 0.182 4.471 ( 0.182 0.000 0.000) 0.182 5.019 ( -0.628 0.000 0.000) 0.628 5.019 ( 0.628 0.000 0.000) 0.628 5.352 ( -0.717 0.000 0.000) 0.717 5.352 ( 0.717 0.000 0.000) 0.717 6.685 ( -0.191 0.000 0.000) 0.191 6.685 ( 0.191 0.000 0.000) 0.191 6.969 ( -0.602 0.000 0.000) 0.602 6.969 ( 0.602 0.000 0.000) 0.602 7.100 ( -0.031 0.000 0.000) 0.031 7.100 ( 0.031 0.000 0.000) 0.031 7.499 ( -0.517 0.000 0.000) 0.517 7.499 ( 0.517 0.000 0.000) 0.517 8.726 ( -0.199 0.000 0.000) 0.199 8.726 ( 0.199 0.000 0.000) 0.199 9.289 ( -0.476 0.000 0.000) 0.476 9.289 ( 0.476 0.000 0.000) 0.476 ======================= Grid point 7 (5/64) ======================= q-point: ( 0.00 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.210 ( 0.000 14.178 0.000) 14.178 0.249 ( 0.000 13.106 0.000) 13.106 0.629 ( 0.000 29.039 0.000) 29.039 0.760 ( 0.000 1.660 0.000) 1.660 0.846 ( 0.000 -1.627 0.000) 1.627 0.936 ( 0.000 1.751 0.000) 1.751 1.092 ( 0.000 1.501 0.000) 1.501 1.126 ( 0.000 5.560 0.000) 5.560 1.245 ( 0.000 7.192 0.000) 7.192 1.262 ( 0.000 15.003 0.000) 15.003 1.410 ( 0.000 12.264 0.000) 12.264 1.462 ( 0.000 -0.060 0.000) 0.060 1.527 ( 0.000 9.047 0.000) 9.047 1.634 ( 0.000 -1.120 0.000) 1.120 1.733 ( 0.000 5.569 0.000) 5.569 1.801 ( 0.000 -1.909 0.000) 1.909 1.919 ( 0.000 -1.465 0.000) 1.465 1.984 ( 0.000 -1.989 0.000) 1.989 2.117 ( 0.000 -2.760 0.000) 2.760 2.199 ( 0.000 6.751 0.000) 6.751 2.248 ( 0.000 12.834 0.000) 12.834 2.420 ( 0.000 -0.206 0.000) 0.206 2.678 ( 0.000 1.908 0.000) 1.908 2.862 ( 0.000 -1.507 0.000) 1.507 2.892 ( 0.000 -0.857 0.000) 0.857 2.926 ( 0.000 -0.956 0.000) 0.956 3.023 ( 0.000 6.255 0.000) 6.255 3.056 ( 0.000 6.823 0.000) 6.823 3.215 ( 0.000 9.875 0.000) 9.875 3.256 ( 0.000 8.671 0.000) 8.671 3.372 ( 0.000 -1.107 0.000) 1.107 3.377 ( 0.000 0.280 0.000) 0.280 3.537 ( 0.000 -3.308 0.000) 3.308 3.636 ( 0.000 -0.833 0.000) 0.833 3.639 ( 0.000 -1.831 0.000) 1.831 3.809 ( 0.000 -6.583 0.000) 6.583 3.865 ( 0.000 1.112 0.000) 1.112 3.922 ( 0.000 3.273 0.000) 3.273 3.934 ( 0.000 3.961 0.000) 3.961 3.984 ( 0.000 -0.969 0.000) 0.969 4.191 ( 0.000 5.220 0.000) 5.220 4.226 ( 0.000 7.648 0.000) 7.648 4.501 ( 0.000 -1.510 0.000) 1.510 4.550 ( 0.000 -2.656 0.000) 2.656 4.858 ( 0.000 -0.779 0.000) 0.779 4.864 ( 0.000 -0.359 0.000) 0.359 5.404 ( 0.000 -1.272 0.000) 1.272 5.483 ( 0.000 -1.985 0.000) 1.985 6.677 ( 0.000 2.857 0.000) 2.857 6.684 ( 0.000 2.545 0.000) 2.545 6.968 ( 0.000 -1.084 0.000) 1.084 7.011 ( 0.000 -0.960 0.000) 0.960 7.147 ( 0.000 4.416 0.000) 4.416 7.221 ( 0.000 3.113 0.000) 3.113 7.521 ( 0.000 3.123 0.000) 3.123 7.556 ( 0.000 2.972 0.000) 2.972 8.728 ( 0.000 -0.556 0.000) 0.556 8.758 ( 0.000 0.089 0.000) 0.089 9.123 ( 0.000 -6.563 0.000) 6.563 9.157 ( 0.000 -8.376 0.000) 8.376 ======================= Grid point 8 (6/64) ======================= q-point: ( 0.17 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.253 ( 13.483 3.384 0.000) 13.902 0.370 ( 10.431 8.746 0.000) 13.612 0.774 ( 1.333 0.684 0.000) 1.498 0.776 ( 6.814 15.288 0.000) 16.738 0.904 ( 6.688 6.336 0.000) 9.213 0.980 ( 3.775 2.005 0.000) 4.274 1.012 ( -3.125 3.663 0.000) 4.815 1.106 ( -1.926 5.592 0.000) 5.914 1.268 ( 0.562 15.143 0.000) 15.153 1.275 ( -2.771 4.325 0.000) 5.137 1.348 ( -0.619 16.796 0.000) 16.807 1.511 ( -5.174 4.006 0.000) 6.544 1.533 ( 2.086 -4.467 0.000) 4.930 1.576 ( -1.508 2.811 0.000) 3.190 1.660 ( -1.809 1.817 0.000) 2.564 1.838 ( 2.739 1.115 0.000) 2.958 1.981 ( -0.308 -1.734 0.000) 1.761 2.026 ( 5.879 -3.233 0.000) 6.710 2.163 ( 3.446 -2.465 0.000) 4.237 2.173 ( -2.716 5.324 0.000) 5.976 2.262 ( 1.542 11.795 0.000) 11.896 2.365 ( -4.975 2.342 0.000) 5.499 2.703 ( 1.395 -1.473 0.000) 2.029 2.843 ( -1.849 -0.448 0.000) 1.903 2.907 ( 1.079 -2.203 0.000) 2.453 2.925 ( -0.119 -0.846 0.000) 0.855 3.034 ( 1.217 6.137 0.000) 6.257 3.063 ( 0.605 6.438 0.000) 6.467 3.230 ( 1.218 9.498 0.000) 9.575 3.253 ( -0.352 7.902 0.000) 7.910 3.336 ( -3.158 0.007 0.000) 3.158 3.369 ( -1.446 -0.376 0.000) 1.494 3.522 ( -0.196 -1.798 0.000) 1.809 3.638 ( 0.149 -0.873 0.000) 0.886 3.657 ( 1.102 -2.020 0.000) 2.300 3.774 ( -2.889 -4.782 0.000) 5.587 3.877 ( 1.045 2.131 0.000) 2.374 3.923 ( -0.929 3.550 0.000) 3.670 3.925 ( -0.417 4.547 0.000) 4.566 3.984 ( 0.034 -1.203 0.000) 1.203 4.194 ( 0.532 4.070 0.000) 4.105 4.226 ( 0.242 5.393 0.000) 5.398 4.497 ( -0.214 -0.514 0.000) 0.556 4.530 ( -1.614 -1.365 0.000) 2.113 4.893 ( 2.486 -1.712 0.000) 3.019 4.897 ( 3.302 -1.875 0.000) 3.797 5.388 ( -1.451 -1.170 0.000) 1.864 5.453 ( -2.832 -1.678 0.000) 3.291 6.684 ( 0.682 2.807 0.000) 2.889 6.691 ( 0.628 2.494 0.000) 2.572 6.964 ( -0.409 -1.043 0.000) 1.121 7.002 ( -0.877 -0.888 0.000) 1.248 7.147 ( 0.034 4.446 0.000) 4.446 7.194 ( -1.871 5.196 0.000) 5.523 7.524 ( 0.298 3.406 0.000) 3.419 7.555 ( -0.156 3.269 0.000) 3.273 8.726 ( -0.216 -0.517 0.000) 0.560 8.749 ( -0.749 0.031 0.000) 0.750 9.148 ( 2.070 -7.265 0.000) 7.554 9.174 ( 1.480 -8.251 0.000) 8.383 ======================= Grid point 9 (7/64) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 17.208 -3.155 0.000) 17.495 0.607 ( 12.964 4.894 0.000) 13.856 0.804 ( 1.323 0.256 0.000) 1.347 0.839 ( 1.764 7.560 0.000) 7.763 0.934 ( 0.255 2.959 0.000) 2.970 1.036 ( 0.610 1.903 0.000) 1.999 1.053 ( -3.461 6.734 0.000) 7.571 1.106 ( -2.876 3.116 0.000) 4.240 1.174 ( 2.508 6.841 0.000) 7.286 1.282 ( -0.098 11.335 0.000) 11.335 1.369 ( 2.833 19.429 0.000) 19.634 1.378 ( -4.388 6.295 0.000) 7.674 1.454 ( -6.327 -1.273 0.000) 6.454 1.555 ( -2.786 0.694 0.000) 2.871 1.771 ( 8.896 -1.279 0.000) 8.987 1.907 ( 3.599 0.228 0.000) 3.606 1.978 ( -0.288 -0.933 0.000) 0.976 2.082 ( 0.912 1.158 0.000) 1.474 2.087 ( -5.938 -0.326 0.000) 5.947 2.181 ( -3.195 1.340 0.000) 3.465 2.295 ( 0.089 6.969 0.000) 6.970 2.304 ( 1.904 7.718 0.000) 7.949 2.715 ( 0.321 -1.007 0.000) 1.057 2.792 ( -3.048 0.082 0.000) 3.049 2.923 ( 0.420 -1.771 0.000) 1.820 2.923 ( 0.006 -0.540 0.000) 0.540 3.065 ( 1.566 5.693 0.000) 5.904 3.076 ( 0.583 5.806 0.000) 5.835 3.242 ( -0.700 4.202 0.000) 4.260 3.251 ( 0.760 8.888 0.000) 8.920 3.279 ( -1.793 4.298 0.000) 4.657 3.313 ( -3.578 -0.409 0.000) 3.601 3.554 ( 3.076 -1.073 0.000) 3.258 3.641 ( 0.156 -0.966 0.000) 0.979 3.667 ( -0.108 -1.836 0.000) 1.839 3.708 ( -3.654 -2.833 0.000) 4.623 3.887 ( -0.390 6.797 0.000) 6.808 3.901 ( -1.461 6.799 0.000) 6.954 3.922 ( 1.406 -0.072 0.000) 1.408 3.982 ( -0.512 -1.004 0.000) 1.127 4.214 ( 1.347 1.318 0.000) 1.884 4.236 ( 0.498 1.607 0.000) 1.682 4.494 ( -0.113 1.202 0.000) 1.207 4.503 ( -0.923 0.875 0.000) 1.271 4.945 ( 2.449 -3.180 0.000) 4.013 4.959 ( 2.372 -3.493 0.000) 4.222 5.356 ( -1.471 -0.874 0.000) 1.711 5.388 ( -3.230 -0.990 0.000) 3.378 6.700 ( 0.772 2.676 0.000) 2.785 6.704 ( 0.586 2.439 0.000) 2.508 6.956 ( -0.237 -0.991 0.000) 1.018 6.980 ( -1.272 -0.845 0.000) 1.527 7.150 ( 0.248 4.701 0.000) 4.708 7.167 ( -0.861 5.625 0.000) 5.691 7.531 ( 0.478 3.940 0.000) 3.969 7.550 ( -0.358 3.854 0.000) 3.871 8.722 ( -0.066 -0.378 0.000) 0.384 8.734 ( -0.690 -0.064 0.000) 0.693 9.189 ( 1.806 -7.496 0.000) 7.710 9.203 ( 1.158 -7.975 0.000) 8.059 ======================= Grid point 10 (8/64) ======================= q-point: (-0.50 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( -2.496 2.357 0.000) 3.433 0.799 ( 2.496 2.357 0.000) 3.433 0.856 ( -10.832 1.265 0.000) 10.906 0.856 ( 10.832 1.265 0.000) 10.906 0.937 ( -7.895 3.985 0.000) 8.844 0.937 ( 7.895 3.985 0.000) 8.844 1.017 ( -1.379 5.422 0.000) 5.595 1.017 ( 1.379 5.422 0.000) 5.595 1.253 ( -1.292 0.639 0.000) 1.441 1.253 ( 1.292 0.639 0.000) 1.441 1.374 ( -1.445 14.192 0.000) 14.265 1.374 ( 1.445 14.192 0.000) 14.265 1.461 ( -5.739 3.728 0.000) 6.844 1.461 ( 5.739 3.728 0.000) 6.844 1.933 ( -6.599 -1.940 0.000) 6.878 1.933 ( 6.599 -1.940 0.000) 6.878 1.967 ( -3.391 -1.714 0.000) 3.800 1.967 ( 3.391 -1.714 0.000) 3.800 2.113 ( -2.670 5.453 0.000) 6.072 2.113 ( 2.670 5.453 0.000) 6.072 2.315 ( -0.718 6.009 0.000) 6.052 2.315 ( 0.718 6.009 0.000) 6.052 2.738 ( -2.168 0.391 0.000) 2.203 2.738 ( 2.168 0.391 0.000) 2.203 2.925 ( -0.098 -0.852 0.000) 0.858 2.925 ( 0.098 -0.852 0.000) 0.858 3.082 ( -0.090 5.708 0.000) 5.709 3.082 ( 0.090 5.708 0.000) 5.709 3.247 ( -1.401 3.300 0.000) 3.585 3.247 ( 1.401 3.300 0.000) 3.585 3.267 ( -0.245 5.261 0.000) 5.267 3.267 ( 0.245 5.261 0.000) 5.267 3.622 ( -3.264 -1.233 0.000) 3.489 3.622 ( 3.264 -1.233 0.000) 3.489 3.660 ( -0.084 -1.744 0.000) 1.746 3.660 ( 0.084 -1.744 0.000) 1.746 3.883 ( -0.296 7.240 0.000) 7.246 3.883 ( 0.296 7.240 0.000) 7.246 3.958 ( -1.800 -0.480 0.000) 1.863 3.958 ( 1.800 -0.480 0.000) 1.863 4.235 ( -0.615 0.187 0.000) 0.643 4.235 ( 0.615 0.187 0.000) 0.643 4.494 ( -0.124 1.974 0.000) 1.978 4.494 ( 0.124 1.974 0.000) 1.978 4.977 ( -0.540 -4.042 0.000) 4.078 4.977 ( 0.540 -4.042 0.000) 4.078 5.346 ( -0.733 -0.612 0.000) 0.955 5.346 ( 0.733 -0.612 0.000) 0.955 6.710 ( -0.121 2.515 0.000) 2.518 6.710 ( 0.121 2.515 0.000) 2.518 6.959 ( -0.649 -0.925 0.000) 1.130 6.959 ( 0.649 -0.925 0.000) 1.130 7.156 ( -0.385 5.177 0.000) 5.191 7.156 ( 0.385 5.177 0.000) 5.191 7.541 ( -0.497 4.167 0.000) 4.197 7.541 ( 0.497 4.167 0.000) 4.197 8.724 ( -0.290 -0.195 0.000) 0.349 8.724 ( 0.290 -0.195 0.000) 0.349 9.211 ( -0.391 -7.676 0.000) 7.686 9.211 ( 0.391 -7.676 0.000) 7.686 ======================= Grid point 14 (9/64) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 0.000 15.171 0.000) 15.171 0.539 ( 0.000 18.388 0.000) 18.388 0.807 ( 0.000 0.487 0.000) 0.487 0.850 ( 0.000 7.608 0.000) 7.608 0.920 ( 0.000 -2.235 0.000) 2.235 1.089 ( 0.000 18.527 0.000) 18.527 1.129 ( 0.000 2.292 0.000) 2.292 1.260 ( 0.000 8.066 0.000) 8.066 1.439 ( 0.000 9.741 0.000) 9.741 1.479 ( 0.000 3.104 0.000) 3.104 1.511 ( 0.000 7.853 0.000) 7.853 1.632 ( 0.000 1.271 0.000) 1.271 1.705 ( 0.000 10.107 0.000) 10.107 1.791 ( 0.000 1.708 0.000) 1.708 1.793 ( 0.000 9.819 0.000) 9.819 1.894 ( 0.000 11.195 0.000) 11.195 1.954 ( 0.000 11.277 0.000) 11.277 1.960 ( 0.000 4.917 0.000) 4.917 2.117 ( 0.000 5.474 0.000) 5.474 2.224 ( 0.000 -4.281 0.000) 4.281 2.522 ( 0.000 9.475 0.000) 9.475 2.537 ( 0.000 15.366 0.000) 15.366 2.744 ( 0.000 5.116 0.000) 5.116 2.838 ( 0.000 -0.860 0.000) 0.860 2.888 ( 0.000 1.221 0.000) 1.221 2.910 ( 0.000 -0.560 0.000) 0.560 3.174 ( 0.000 8.613 0.000) 8.613 3.218 ( 0.000 8.854 0.000) 8.854 3.361 ( 0.000 0.625 0.000) 0.625 3.387 ( 0.000 0.840 0.000) 0.840 3.455 ( 0.000 13.614 0.000) 13.614 3.469 ( 0.000 11.431 0.000) 11.431 3.477 ( 0.000 -2.193 0.000) 2.193 3.592 ( 0.000 -2.914 0.000) 2.914 3.621 ( 0.000 -0.025 0.000) 0.025 3.687 ( 0.000 -5.583 0.000) 5.583 3.897 ( 0.000 2.064 0.000) 2.064 3.950 ( 0.000 -1.368 0.000) 1.368 4.020 ( 0.000 5.762 0.000) 5.762 4.038 ( 0.000 6.588 0.000) 6.588 4.293 ( 0.000 3.797 0.000) 3.797 4.367 ( 0.000 5.643 0.000) 5.643 4.473 ( 0.000 -0.349 0.000) 0.349 4.488 ( 0.000 -2.781 0.000) 2.781 4.834 ( 0.000 -1.655 0.000) 1.655 4.852 ( 0.000 -0.809 0.000) 0.809 5.367 ( 0.000 -2.507 0.000) 2.507 5.427 ( 0.000 -3.723 0.000) 3.723 6.753 ( 0.000 4.355 0.000) 4.355 6.755 ( 0.000 4.960 0.000) 4.960 6.940 ( 0.000 -1.665 0.000) 1.665 6.988 ( 0.000 -1.408 0.000) 1.408 7.250 ( 0.000 5.830 0.000) 5.830 7.306 ( 0.000 5.394 0.000) 5.394 7.605 ( 0.000 5.352 0.000) 5.352 7.635 ( 0.000 4.911 0.000) 4.911 8.710 ( 0.000 -1.476 0.000) 1.476 8.754 ( 0.000 -0.751 0.000) 0.751 8.932 ( 0.000 -14.133 0.000) 14.133 8.946 ( 0.000 -11.164 0.000) 11.164 ======================= Grid point 15 (10/64) ======================= q-point: ( 0.17 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( -1.583 17.458 0.000) 17.530 0.583 ( 5.891 12.901 0.000) 14.182 0.838 ( 3.875 1.167 0.000) 4.047 0.842 ( -0.154 5.924 0.000) 5.926 0.973 ( 4.256 -0.903 0.000) 4.351 1.086 ( -3.436 4.447 0.000) 5.620 1.210 ( 8.280 15.605 0.000) 17.666 1.242 ( -1.692 7.940 0.000) 8.118 1.395 ( -4.857 6.546 0.000) 8.152 1.474 ( -1.710 1.038 0.000) 2.001 1.484 ( -3.723 5.118 0.000) 6.329 1.584 ( -2.653 5.037 0.000) 5.693 1.717 ( 0.246 4.873 0.000) 4.880 1.755 ( 2.495 13.609 0.000) 13.836 1.779 ( -1.821 8.653 0.000) 8.843 1.930 ( 0.813 13.085 0.000) 13.111 1.982 ( 1.599 6.394 0.000) 6.591 2.011 ( 4.610 3.736 0.000) 5.934 2.146 ( 1.585 3.179 0.000) 3.552 2.173 ( -4.081 -3.204 0.000) 5.188 2.524 ( 0.248 10.970 0.000) 10.973 2.537 ( 0.155 14.845 0.000) 14.846 2.745 ( 0.175 5.140 0.000) 5.143 2.842 ( -0.183 0.310 0.000) 0.360 2.879 ( -0.278 0.395 0.000) 0.483 2.909 ( -0.085 -0.548 0.000) 0.555 3.181 ( 0.771 8.186 0.000) 8.222 3.220 ( 0.149 8.703 0.000) 8.704 3.328 ( -2.635 1.815 0.000) 3.199 3.369 ( -1.988 0.561 0.000) 2.065 3.447 ( 0.180 8.591 0.000) 8.593 3.476 ( 0.302 11.583 0.000) 11.587 3.503 ( 1.969 3.500 0.000) 4.016 3.608 ( 1.266 -2.699 0.000) 2.981 3.620 ( -0.094 -0.501 0.000) 0.509 3.681 ( -0.711 -4.393 0.000) 4.450 3.906 ( 0.748 1.415 0.000) 1.600 3.954 ( 0.230 -1.636 0.000) 1.652 4.035 ( 1.332 6.532 0.000) 6.666 4.040 ( 0.324 7.470 0.000) 7.477 4.276 ( -1.483 3.569 0.000) 3.865 4.335 ( -2.745 4.921 0.000) 5.635 4.489 ( 1.390 0.022 0.000) 1.390 4.497 ( 0.878 -1.483 0.000) 1.723 4.847 ( 1.077 -3.147 0.000) 3.326 4.857 ( 0.429 -2.056 0.000) 2.100 5.356 ( -1.048 -2.164 0.000) 2.404 5.406 ( -1.960 -3.086 0.000) 3.656 6.759 ( 0.524 4.281 0.000) 4.313 6.761 ( 0.549 4.877 0.000) 4.908 6.936 ( -0.358 -1.647 0.000) 1.685 6.980 ( -0.817 -1.390 0.000) 1.612 7.253 ( 0.355 6.103 0.000) 6.113 7.300 ( -0.481 5.978 0.000) 5.997 7.615 ( 0.947 5.781 0.000) 5.858 7.642 ( 0.574 5.412 0.000) 5.442 8.708 ( -0.115 -1.448 0.000) 1.452 8.743 ( -0.886 -0.975 0.000) 1.317 8.953 ( 1.845 -13.743 0.000) 13.866 8.963 ( 1.522 -11.410 0.000) 11.511 ======================= Grid point 16 (11/64) ======================= q-point: ( 0.33 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 10.397 3.989 0.000) 11.136 0.724 ( 7.105 6.083 0.000) 9.353 0.863 ( 2.663 6.011 0.000) 6.574 0.944 ( 6.034 4.774 0.000) 7.694 1.019 ( -3.076 5.933 0.000) 6.682 1.036 ( 0.857 0.837 0.000) 1.198 1.204 ( -1.941 7.843 0.000) 8.080 1.242 ( -7.043 8.908 0.000) 11.356 1.322 ( -1.888 6.782 0.000) 7.040 1.362 ( -7.088 3.749 0.000) 8.018 1.442 ( 2.260 3.158 0.000) 3.883 1.576 ( 0.755 5.553 0.000) 5.605 1.724 ( -2.949 10.336 0.000) 10.748 1.755 ( 2.074 4.411 0.000) 4.874 1.865 ( 7.065 11.121 0.000) 13.176 1.917 ( -1.537 12.016 0.000) 12.114 1.975 ( -2.934 0.374 0.000) 2.958 2.082 ( -3.185 6.057 0.000) 6.844 2.094 ( 3.684 2.655 0.000) 4.541 2.176 ( 0.015 1.011 0.000) 1.011 2.534 ( 0.659 13.083 0.000) 13.100 2.543 ( 0.266 13.796 0.000) 13.798 2.756 ( 1.028 5.523 0.000) 5.617 2.819 ( -1.675 3.537 0.000) 3.914 2.891 ( 0.966 -1.102 0.000) 1.465 2.908 ( 0.003 -0.618 0.000) 0.618 3.204 ( 1.399 7.267 0.000) 7.400 3.224 ( 0.260 8.421 0.000) 8.426 3.280 ( -1.815 3.189 0.000) 3.669 3.318 ( -2.873 1.127 0.000) 3.086 3.462 ( 0.931 10.394 0.000) 10.435 3.477 ( -0.130 12.358 0.000) 12.358 3.547 ( 2.468 1.943 0.000) 3.141 3.618 ( -0.007 -0.980 0.000) 0.980 3.626 ( 0.315 -2.146 0.000) 2.169 3.654 ( -2.112 -2.495 0.000) 3.269 3.922 ( 0.901 0.269 0.000) 0.940 3.953 ( -0.371 -1.389 0.000) 1.438 4.053 ( 0.849 9.438 0.000) 9.477 4.060 ( 0.914 8.533 0.000) 8.582 4.250 ( -0.754 2.245 0.000) 2.368 4.281 ( -2.305 2.934 0.000) 3.731 4.517 ( 1.233 0.914 0.000) 1.535 4.518 ( 1.034 0.503 0.000) 1.149 4.866 ( 0.668 -5.729 0.000) 5.768 4.866 ( 0.417 -4.693 0.000) 4.711 5.334 ( -0.906 -1.385 0.000) 1.655 5.361 ( -2.247 -1.737 0.000) 2.840 6.771 ( 0.597 4.208 0.000) 4.250 6.773 ( 0.555 4.660 0.000) 4.693 6.930 ( -0.160 -1.589 0.000) 1.597 6.957 ( -1.300 -1.364 0.000) 1.884 7.264 ( 0.767 6.715 0.000) 6.758 7.290 ( -0.492 6.878 0.000) 6.895 7.637 ( 1.058 6.573 0.000) 6.657 7.652 ( 0.357 6.374 0.000) 6.384 8.708 ( 0.165 -1.246 0.000) 1.257 8.726 ( -0.752 -1.003 0.000) 1.253 8.990 ( 1.586 -13.268 0.000) 13.363 8.994 ( 1.346 -12.021 0.000) 12.096 ======================= Grid point 17 (12/64) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( -4.978 -3.536 0.000) 6.106 0.768 ( 4.978 -3.536 0.000) 6.106 0.948 ( -4.540 6.533 0.000) 7.955 0.948 ( 4.540 6.533 0.000) 7.955 1.019 ( -0.672 8.094 0.000) 8.121 1.019 ( 0.672 8.094 0.000) 8.121 1.165 ( -1.439 8.387 0.000) 8.509 1.165 ( 1.439 8.387 0.000) 8.509 1.275 ( -0.104 2.741 0.000) 2.743 1.275 ( 0.104 2.741 0.000) 2.743 1.533 ( -5.034 6.035 0.000) 7.859 1.533 ( 5.034 6.035 0.000) 7.859 1.735 ( -3.429 8.697 0.000) 9.349 1.735 ( 3.429 8.697 0.000) 9.349 1.913 ( -2.293 -1.131 0.000) 2.557 1.913 ( 2.293 -1.131 0.000) 2.557 2.003 ( -5.607 13.564 0.000) 14.678 2.003 ( 5.607 13.565 0.000) 14.678 2.153 ( -2.207 1.850 0.000) 2.879 2.153 ( 2.207 1.850 0.000) 2.879 2.544 ( -0.238 13.443 0.000) 13.445 2.544 ( 0.238 13.443 0.000) 13.445 2.785 ( -1.771 5.302 0.000) 5.590 2.785 ( 1.771 5.302 0.000) 5.590 2.905 ( -0.423 -0.866 0.000) 0.964 2.905 ( 0.423 -0.866 0.000) 0.964 3.225 ( -0.398 7.980 0.000) 7.990 3.225 ( 0.398 7.980 0.000) 7.990 3.272 ( -1.252 2.287 0.000) 2.607 3.272 ( 1.252 2.287 0.000) 2.607 3.474 ( -0.253 12.494 0.000) 12.496 3.474 ( 0.253 12.494 0.000) 12.496 3.600 ( -2.754 -0.630 0.000) 2.825 3.600 ( 2.754 -0.630 0.000) 2.825 3.624 ( -0.172 -1.696 0.000) 1.704 3.624 ( 0.172 -1.696 0.000) 1.704 3.940 ( -0.854 -0.631 0.000) 1.062 3.940 ( 0.854 -0.631 0.000) 1.062 4.066 ( -0.317 10.174 0.000) 10.179 4.066 ( 0.317 10.174 0.000) 10.179 4.251 ( -0.792 1.403 0.000) 1.611 4.251 ( 0.792 1.403 0.000) 1.611 4.530 ( -0.006 1.396 0.000) 1.396 4.530 ( 0.006 1.396 0.000) 1.396 4.871 ( -0.063 -6.525 0.000) 6.526 4.871 ( 0.063 -6.525 0.000) 6.526 5.330 ( -0.688 -0.976 0.000) 1.194 5.330 ( 0.688 -0.976 0.000) 1.194 6.778 ( -0.085 4.368 0.000) 4.369 6.778 ( 0.085 4.368 0.000) 4.369 6.935 ( -0.770 -1.451 0.000) 1.643 6.935 ( 0.770 -1.451 0.000) 1.643 7.279 ( -0.671 7.137 0.000) 7.168 7.279 ( 0.671 7.137 0.000) 7.168 7.652 ( -0.421 6.888 0.000) 6.901 7.652 ( 0.421 6.888 0.000) 6.901 8.714 ( -0.461 -1.014 0.000) 1.114 8.714 ( 0.461 -1.014 0.000) 1.114 9.007 ( -0.090 -12.719 0.000) 12.719 9.007 ( 0.090 -12.719 0.000) 12.719 ======================= Grid point 21 (13/64) ======================= q-point: ( 0.00 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( 0.000 10.350 0.000) 10.350 0.822 ( 0.000 14.149 0.000) 14.149 0.870 ( 0.000 -2.640 0.000) 2.640 0.999 ( 0.000 17.814 0.000) 17.814 1.024 ( 0.000 9.446 0.000) 9.446 1.176 ( 0.000 2.686 0.000) 2.686 1.399 ( 0.000 13.888 0.000) 13.888 1.454 ( 0.000 12.020 0.000) 12.020 1.520 ( 0.000 3.263 0.000) 3.263 1.595 ( 0.000 1.182 0.000) 1.182 1.630 ( 0.000 7.995 0.000) 7.995 1.694 ( 0.000 5.488 0.000) 5.488 1.729 ( 0.000 -1.925 0.000) 1.925 1.746 ( 0.000 -6.165 0.000) 6.165 1.911 ( 0.000 10.724 0.000) 10.724 2.111 ( 0.000 -6.109 0.000) 6.109 2.124 ( 0.000 12.739 0.000) 12.739 2.141 ( 0.000 8.630 0.000) 8.630 2.392 ( 0.000 25.866 0.000) 25.866 2.429 ( 0.000 21.395 0.000) 21.395 2.683 ( 0.000 6.428 0.000) 6.428 2.795 ( 0.000 10.446 0.000) 10.446 2.835 ( 0.000 0.695 0.000) 0.695 2.892 ( 0.000 10.067 0.000) 10.067 2.909 ( 0.000 0.578 0.000) 0.578 2.963 ( 0.000 6.282 0.000) 6.282 3.312 ( 0.000 4.862 0.000) 4.862 3.337 ( 0.000 1.696 0.000) 1.696 3.417 ( 0.000 2.420 0.000) 2.420 3.432 ( 0.000 6.748 0.000) 6.748 3.493 ( 0.000 4.701 0.000) 4.701 3.534 ( 0.000 -2.654 0.000) 2.654 3.561 ( 0.000 -0.641 0.000) 0.641 3.598 ( 0.000 -3.203 0.000) 3.203 3.705 ( 0.000 11.408 0.000) 11.408 3.729 ( 0.000 8.837 0.000) 8.837 3.915 ( 0.000 -2.238 0.000) 2.238 3.932 ( 0.000 1.003 0.000) 1.003 4.170 ( 0.000 9.742 0.000) 9.742 4.193 ( 0.000 9.336 0.000) 9.336 4.295 ( 0.000 -2.658 0.000) 2.658 4.359 ( 0.000 -4.498 0.000) 4.498 4.521 ( 0.000 4.263 0.000) 4.263 4.524 ( 0.000 4.432 0.000) 4.432 4.795 ( 0.000 -2.277 0.000) 2.277 4.833 ( 0.000 -1.167 0.000) 1.167 5.307 ( 0.000 -3.652 0.000) 3.652 5.341 ( 0.000 -4.973 0.000) 4.973 6.846 ( 0.000 4.926 0.000) 4.926 6.861 ( 0.000 5.671 0.000) 5.671 6.909 ( 0.000 -1.351 0.000) 1.351 6.960 ( 0.000 -1.349 0.000) 1.349 7.369 ( 0.000 6.437 0.000) 6.437 7.425 ( 0.000 6.715 0.000) 6.715 7.718 ( 0.000 5.869 0.000) 5.869 7.739 ( 0.000 5.450 0.000) 5.450 8.636 ( 0.000 -15.462 0.000) 15.462 8.667 ( 0.000 -3.043 0.000) 3.043 8.709 ( 0.000 -12.618 0.000) 12.618 8.719 ( 0.000 -2.991 0.000) 2.991 ======================= Grid point 22 (14/64) ======================= q-point: ( 0.17 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 0.333 8.037 0.000) 8.044 0.844 ( -0.686 16.387 0.000) 16.401 0.911 ( 3.958 3.965 0.000) 5.603 0.949 ( 0.548 12.041 0.000) 12.053 1.056 ( 3.291 9.071 0.000) 9.650 1.162 ( -1.264 3.640 0.000) 3.854 1.427 ( -2.455 11.316 0.000) 11.579 1.465 ( 2.075 6.833 0.000) 7.142 1.488 ( -1.231 5.570 0.000) 5.704 1.558 ( -3.634 2.807 0.000) 4.592 1.571 ( -4.330 10.548 0.000) 11.402 1.680 ( -1.153 5.078 0.000) 5.207 1.747 ( 0.047 -5.527 0.000) 5.527 1.759 ( 2.043 -1.889 0.000) 2.782 1.900 ( -0.625 10.035 0.000) 10.054 2.044 ( -4.801 -3.424 0.000) 5.897 2.157 ( 2.718 10.942 0.000) 11.274 2.189 ( 2.837 6.589 0.000) 7.174 2.397 ( 0.438 25.674 0.000) 25.677 2.431 ( 0.101 20.710 0.000) 20.710 2.695 ( 1.187 6.421 0.000) 6.530 2.785 ( -0.798 10.214 0.000) 10.245 2.847 ( 1.192 0.832 0.000) 1.454 2.903 ( 1.052 8.644 0.000) 8.707 2.911 ( 0.081 2.724 0.000) 2.725 2.965 ( 0.207 7.514 0.000) 7.516 3.306 ( -0.515 4.534 0.000) 4.564 3.342 ( 0.406 2.254 0.000) 2.290 3.396 ( -1.743 2.209 0.000) 2.814 3.423 ( -0.887 7.072 0.000) 7.127 3.499 ( 1.203 3.639 0.000) 3.833 3.565 ( 2.186 -0.719 0.000) 2.301 3.570 ( 0.742 -0.667 0.000) 0.998 3.607 ( 0.887 -2.009 0.000) 2.196 3.716 ( 0.906 11.072 0.000) 11.109 3.735 ( 0.384 9.448 0.000) 9.455 3.919 ( 0.350 -2.010 0.000) 2.040 3.932 ( 0.006 0.918 0.000) 0.918 4.185 ( 1.460 9.014 0.000) 9.131 4.199 ( 0.854 8.541 0.000) 8.583 4.302 ( 0.287 -0.558 0.000) 0.628 4.363 ( -0.106 -2.282 0.000) 2.284 4.515 ( -0.431 3.323 0.000) 3.351 4.521 ( 0.198 3.237 0.000) 3.243 4.781 ( -1.341 -3.478 0.000) 3.728 4.814 ( -1.776 -2.298 0.000) 2.904 5.305 ( -0.171 -3.048 0.000) 3.053 5.335 ( -0.597 -4.144 0.000) 4.187 6.850 ( 0.371 4.793 0.000) 4.807 6.865 ( 0.392 5.588 0.000) 5.602 6.905 ( -0.364 -1.383 0.000) 1.430 6.952 ( -0.741 -1.262 0.000) 1.464 7.379 ( 0.953 6.802 0.000) 6.868 7.428 ( 0.256 7.044 0.000) 7.049 7.737 ( 1.723 6.315 0.000) 6.546 7.756 ( 1.508 5.984 0.000) 6.171 8.646 ( 1.013 -13.626 0.000) 13.664 8.662 ( -0.112 -3.771 0.000) 3.772 8.723 ( 0.325 -4.622 0.000) 4.634 8.724 ( 1.170 -12.076 0.000) 12.133 ======================= Grid point 23 (15/64) ======================= q-point: ( 0.33 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -1.405 16.070 0.000) 16.131 0.825 ( -0.794 4.641 0.000) 4.709 1.008 ( 5.074 7.898 0.000) 9.388 1.059 ( 5.859 6.551 0.000) 8.789 1.138 ( 4.510 8.838 0.000) 9.923 1.148 ( 1.713 7.134 0.000) 7.337 1.375 ( -2.250 10.026 0.000) 10.276 1.381 ( -6.130 5.099 0.000) 7.973 1.434 ( -5.113 5.773 0.000) 7.711 1.457 ( -6.544 5.625 0.000) 8.630 1.594 ( 3.953 11.446 0.000) 12.109 1.662 ( -0.329 3.380 0.000) 3.396 1.743 ( -0.591 -3.068 0.000) 3.125 1.776 ( -0.807 -2.762 0.000) 2.878 1.896 ( 0.160 5.772 0.000) 5.775 1.951 ( -3.903 -1.208 0.000) 4.085 2.210 ( 2.358 8.929 0.000) 9.235 2.233 ( 1.415 6.958 0.000) 7.101 2.408 ( 0.636 24.607 0.000) 24.616 2.430 ( -0.199 20.469 0.000) 20.470 2.724 ( 1.522 6.870 0.000) 7.037 2.769 ( -0.839 9.565 0.000) 9.602 2.874 ( 1.325 0.811 0.000) 1.554 2.905 ( -0.405 0.862 0.000) 0.952 2.935 ( 1.827 11.210 0.000) 11.357 2.971 ( 0.218 9.638 0.000) 9.641 3.301 ( 0.236 4.163 0.000) 4.170 3.346 ( -0.599 3.195 0.000) 3.251 3.365 ( -0.587 3.059 0.000) 3.115 3.402 ( -1.155 6.479 0.000) 6.581 3.541 ( 2.755 2.859 0.000) 3.971 3.585 ( 0.736 -0.304 0.000) 0.796 3.601 ( 1.323 0.973 0.000) 1.642 3.624 ( 0.463 0.729 0.000) 0.863 3.730 ( 0.324 10.937 0.000) 10.942 3.735 ( -0.342 10.896 0.000) 10.901 3.927 ( 0.359 -1.217 0.000) 1.269 3.932 ( 0.041 0.649 0.000) 0.650 4.222 ( 2.068 7.640 0.000) 7.915 4.230 ( 2.199 7.568 0.000) 7.881 4.294 ( -1.137 2.702 0.000) 2.932 4.337 ( -2.386 2.456 0.000) 3.424 4.525 ( 1.284 0.525 0.000) 1.387 4.533 ( 0.900 1.065 0.000) 1.395 4.750 ( -1.431 -5.657 0.000) 5.835 4.771 ( -2.246 -4.694 0.000) 5.203 5.302 ( -0.016 -1.911 0.000) 1.911 5.320 ( -0.812 -2.489 0.000) 2.619 6.859 ( 0.533 4.433 0.000) 4.465 6.873 ( 0.188 5.234 0.000) 5.238 6.900 ( -0.001 -1.275 0.000) 1.275 6.932 ( -1.185 -0.894 0.000) 1.484 7.404 ( 1.421 7.534 0.000) 7.667 7.433 ( 0.114 7.685 0.000) 7.686 7.774 ( 1.744 7.144 0.000) 7.354 7.786 ( 1.243 6.986 0.000) 7.095 8.668 ( 0.581 -3.231 0.000) 3.283 8.669 ( 1.059 -8.090 0.000) 8.159 8.730 ( 0.405 -9.592 0.000) 9.600 8.742 ( 0.425 -13.084 0.000) 13.091 ======================= Grid point 24 (16/64) ======================= q-point: (-0.50 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( -1.518 7.771 0.000) 7.918 0.801 ( 1.518 7.771 0.000) 7.918 1.076 ( -1.700 6.348 0.000) 6.572 1.076 ( 1.700 6.348 0.000) 6.572 1.235 ( -3.954 12.006 0.000) 12.641 1.235 ( 3.955 12.006 0.000) 12.641 1.303 ( -6.292 4.987 0.000) 8.029 1.303 ( 6.292 4.987 0.000) 8.029 1.368 ( -1.070 7.726 0.000) 7.799 1.368 ( 1.070 7.726 0.000) 7.799 1.654 ( -1.631 6.068 0.000) 6.283 1.654 ( 1.631 6.068 0.000) 6.283 1.743 ( -1.414 -2.375 0.000) 2.764 1.743 ( 1.414 -2.375 0.000) 2.764 1.905 ( -1.011 1.607 0.000) 1.898 1.905 ( 1.011 1.607 0.000) 1.898 2.241 ( -0.612 7.687 0.000) 7.711 2.241 ( 0.612 7.687 0.000) 7.711 2.421 ( -0.672 22.209 0.000) 22.220 2.421 ( 0.672 22.209 0.000) 22.220 2.750 ( -1.130 8.214 0.000) 8.291 2.750 ( 1.130 8.214 0.000) 8.291 2.894 ( -0.737 0.728 0.000) 1.036 2.894 ( 0.737 0.728 0.000) 1.036 2.965 ( -0.945 10.871 0.000) 10.912 2.965 ( 0.945 10.871 0.000) 10.912 3.318 ( -1.442 3.838 0.000) 4.100 3.318 ( 1.442 3.838 0.000) 4.100 3.378 ( -1.169 4.793 0.000) 4.933 3.378 ( 1.169 4.793 0.000) 4.933 3.587 ( -1.162 0.331 0.000) 1.208 3.587 ( 1.162 0.331 0.000) 1.208 3.618 ( -0.717 2.859 0.000) 2.947 3.618 ( 0.717 2.859 0.000) 2.947 3.730 ( -0.040 11.466 0.000) 11.467 3.730 ( 0.040 11.466 0.000) 11.467 3.932 ( -0.127 -0.117 0.000) 0.172 3.932 ( 0.127 -0.117 0.000) 0.172 4.260 ( -1.439 8.078 0.000) 8.205 4.260 ( 1.439 8.078 0.000) 8.205 4.284 ( -2.446 2.907 0.000) 3.799 4.284 ( 2.446 2.907 0.000) 3.799 4.544 ( -0.178 0.143 0.000) 0.228 4.544 ( 0.178 0.143 0.000) 0.228 4.740 ( -0.628 -6.426 0.000) 6.457 4.740 ( 0.628 -6.426 0.000) 6.457 5.307 ( -0.475 -1.516 0.000) 1.588 5.307 ( 0.475 -1.516 0.000) 1.588 6.869 ( -0.453 4.226 0.000) 4.251 6.869 ( 0.453 4.226 0.000) 4.251 6.910 ( -0.968 -0.517 0.000) 1.098 6.910 ( 0.968 -0.517 0.000) 1.098 7.427 ( -0.770 7.946 0.000) 7.984 7.427 ( 0.770 7.946 0.000) 7.984 7.796 ( -0.326 7.495 0.000) 7.502 7.796 ( 0.326 7.495 0.000) 7.502 8.678 ( -0.232 -3.000 0.000) 3.009 8.678 ( 0.232 -3.000 0.000) 3.009 8.740 ( -0.487 -13.957 0.000) 13.966 8.740 ( 0.487 -13.957 0.000) 13.966 ======================= Grid point 28 (17/64) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( 0.000 -1.341 0.000) 1.341 1.000 ( 0.000 4.184 0.000) 4.184 1.043 ( 0.000 12.441 0.000) 12.441 1.218 ( 0.000 9.587 0.000) 9.587 1.232 ( 0.000 2.978 0.000) 2.978 1.284 ( 0.000 9.110 0.000) 9.110 1.543 ( 0.000 -6.218 0.000) 6.218 1.590 ( 0.000 2.659 0.000) 2.659 1.591 ( 0.000 4.752 0.000) 4.752 1.633 ( 0.000 2.358 0.000) 2.358 1.663 ( 0.000 -2.003 0.000) 2.003 1.744 ( 0.000 6.792 0.000) 6.792 1.861 ( 0.000 16.757 0.000) 16.757 1.896 ( 0.000 15.208 0.000) 15.208 2.062 ( 0.000 4.665 0.000) 4.665 2.160 ( 0.000 13.830 0.000) 13.830 2.318 ( 0.000 9.329 0.000) 9.329 2.379 ( 0.000 13.066 0.000) 13.066 2.767 ( 0.000 9.813 0.000) 9.813 2.808 ( 0.000 7.587 0.000) 7.587 2.823 ( 0.000 14.328 0.000) 14.328 2.896 ( 0.000 7.798 0.000) 7.798 2.954 ( 0.000 6.680 0.000) 6.680 2.981 ( 0.000 9.034 0.000) 9.034 3.074 ( 0.000 7.758 0.000) 7.758 3.087 ( 0.000 5.256 0.000) 5.256 3.323 ( 0.000 -2.064 0.000) 2.064 3.397 ( 0.000 3.730 0.000) 3.730 3.486 ( 0.000 4.321 0.000) 4.321 3.504 ( 0.000 -0.032 0.000) 0.032 3.506 ( 0.000 0.156 0.000) 0.156 3.545 ( 0.000 -0.466 0.000) 0.466 3.599 ( 0.000 5.384 0.000) 5.384 3.630 ( 0.000 6.665 0.000) 6.665 3.852 ( 0.000 -2.566 0.000) 2.566 3.872 ( 0.000 4.250 0.000) 4.250 3.888 ( 0.000 6.510 0.000) 6.510 3.926 ( 0.000 -0.544 0.000) 0.544 4.244 ( 0.000 -1.709 0.000) 1.709 4.269 ( 0.000 -4.061 0.000) 4.061 4.379 ( 0.000 10.554 0.000) 10.554 4.386 ( 0.000 9.633 0.000) 9.633 4.584 ( 0.000 1.106 0.000) 1.106 4.589 ( 0.000 1.955 0.000) 1.955 4.752 ( 0.000 -1.859 0.000) 1.859 4.810 ( 0.000 -0.995 0.000) 0.995 5.226 ( 0.000 -4.529 0.000) 4.529 5.238 ( 0.000 -5.440 0.000) 5.440 6.896 ( 0.000 0.145 0.000) 0.145 6.937 ( 0.000 4.292 0.000) 4.292 6.940 ( 0.000 -0.496 0.000) 0.496 6.967 ( 0.000 4.988 0.000) 4.988 7.500 ( 0.000 6.917 0.000) 6.917 7.562 ( 0.000 7.152 0.000) 7.152 7.817 ( 0.000 3.783 0.000) 3.783 7.836 ( 0.000 4.205 0.000) 4.205 8.363 ( 0.000 -11.757 0.000) 11.757 8.477 ( 0.000 -10.672 0.000) 10.672 8.588 ( 0.000 -5.094 0.000) 5.094 8.631 ( 0.000 -6.155 0.000) 6.155 ======================= Grid point 29 (18/64) ======================= q-point: ( 0.17 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 2.654 0.295 0.000) 2.671 1.051 ( 4.565 5.307 0.000) 7.001 1.088 ( 3.960 10.999 0.000) 11.691 1.224 ( -2.447 7.055 0.000) 7.467 1.241 ( 2.227 8.612 0.000) 8.895 1.242 ( -1.651 8.218 0.000) 8.382 1.535 ( -0.914 -4.636 0.000) 4.726 1.562 ( -2.432 5.071 0.000) 5.624 1.578 ( -1.663 4.163 0.000) 4.482 1.609 ( -1.979 1.910 0.000) 2.751 1.661 ( -0.352 -1.293 0.000) 1.340 1.723 ( -2.000 0.662 0.000) 2.107 1.873 ( -1.857 14.750 0.000) 14.867 1.879 ( 1.487 18.352 0.000) 18.412 2.033 ( -2.414 6.062 0.000) 6.525 2.134 ( -2.561 13.122 0.000) 13.370 2.352 ( 2.870 9.363 0.000) 9.793 2.393 ( 1.260 12.688 0.000) 12.751 2.760 ( -0.400 10.035 0.000) 10.043 2.813 ( -0.945 13.583 0.000) 13.616 2.820 ( 1.203 7.907 0.000) 7.998 2.907 ( 0.973 6.735 0.000) 6.805 2.956 ( 0.037 6.415 0.000) 6.415 2.974 ( -0.658 9.594 0.000) 9.617 3.090 ( 1.521 7.321 0.000) 7.477 3.105 ( 1.545 5.643 0.000) 5.851 3.331 ( 0.828 -2.162 0.000) 2.315 3.392 ( -0.470 3.852 0.000) 3.880 3.455 ( -1.517 3.618 0.000) 3.923 3.495 ( -1.060 0.613 0.000) 1.224 3.544 ( 2.375 1.834 0.000) 3.000 3.557 ( 1.199 -0.152 0.000) 1.209 3.631 ( 2.885 5.831 0.000) 6.505 3.657 ( 2.529 6.638 0.000) 7.103 3.868 ( 1.105 -3.242 0.000) 3.425 3.880 ( 1.228 5.551 0.000) 5.686 3.895 ( 0.487 7.123 0.000) 7.140 3.926 ( 0.110 -1.389 0.000) 1.393 4.253 ( 0.790 -1.162 0.000) 1.405 4.283 ( 1.050 -2.893 0.000) 3.078 4.392 ( 1.271 9.194 0.000) 9.282 4.399 ( 1.191 8.870 0.000) 8.949 4.570 ( -1.247 1.351 0.000) 1.839 4.580 ( -0.824 1.863 0.000) 2.037 4.722 ( -2.645 -2.067 0.000) 3.357 4.775 ( -3.210 -1.284 0.000) 3.457 5.237 ( 0.912 -3.935 0.000) 4.039 5.247 ( 0.795 -4.749 0.000) 4.815 6.890 ( -0.473 0.047 0.000) 0.475 6.922 ( -1.017 0.933 0.000) 1.380 6.951 ( 0.615 2.838 0.000) 2.904 6.970 ( 0.230 4.892 0.000) 4.898 7.517 ( 1.610 7.282 0.000) 7.458 7.570 ( 0.798 7.442 0.000) 7.485 7.845 ( 2.530 4.263 0.000) 4.957 7.862 ( 2.365 4.627 0.000) 5.196 8.381 ( 1.845 -11.804 0.000) 11.947 8.480 ( 0.387 -10.748 0.000) 10.755 8.592 ( 0.330 -5.177 0.000) 5.188 8.630 ( -0.180 -6.009 0.000) 6.012 ======================= Grid point 30 (19/64) ======================= q-point: ( 0.33 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 3.990 5.699 0.000) 6.957 1.110 ( -4.349 14.247 0.000) 14.896 1.144 ( 3.933 5.688 0.000) 6.915 1.178 ( 0.893 5.552 0.000) 5.623 1.278 ( 4.542 5.550 0.000) 7.171 1.295 ( 3.027 6.044 0.000) 6.760 1.504 ( -2.943 8.212 0.000) 8.724 1.507 ( -1.557 -0.067 0.000) 1.559 1.530 ( -2.710 4.530 0.000) 5.279 1.566 ( -2.628 4.380 0.000) 5.108 1.646 ( -0.936 -1.808 0.000) 2.036 1.683 ( -1.871 -3.806 0.000) 4.241 1.851 ( 0.212 13.731 0.000) 13.733 1.896 ( -0.041 17.058 0.000) 17.059 1.992 ( -1.208 7.916 0.000) 8.008 2.067 ( -3.902 11.047 0.000) 11.716 2.407 ( 2.291 10.246 0.000) 10.499 2.421 ( 1.323 12.103 0.000) 12.175 2.759 ( 0.304 10.763 0.000) 10.768 2.791 ( -1.183 12.441 0.000) 12.497 2.853 ( 2.071 7.840 0.000) 8.109 2.929 ( 1.171 5.807 0.000) 5.924 2.939 ( -1.774 6.849 0.000) 7.075 2.964 ( -0.425 8.500 0.000) 8.511 3.123 ( 1.432 6.426 0.000) 6.584 3.133 ( 0.971 5.737 0.000) 5.818 3.356 ( 1.606 -1.500 0.000) 2.198 3.383 ( -0.261 3.136 0.000) 3.147 3.432 ( -0.771 4.258 0.000) 4.327 3.467 ( -1.706 1.871 0.000) 2.532 3.586 ( 1.538 0.700 0.000) 1.690 3.588 ( 1.804 2.399 0.000) 3.002 3.695 ( 3.210 7.106 0.000) 7.797 3.713 ( 2.554 7.099 0.000) 7.545 3.883 ( 0.601 1.291 0.000) 1.424 3.899 ( -0.123 6.095 0.000) 6.096 3.917 ( 1.851 2.704 0.000) 3.277 3.935 ( 0.639 -0.617 0.000) 0.888 4.270 ( 0.912 -0.540 0.000) 1.060 4.296 ( 0.063 -0.782 0.000) 0.785 4.424 ( 1.546 7.119 0.000) 7.285 4.424 ( 1.161 7.961 0.000) 8.045 4.545 ( -0.958 1.010 0.000) 1.392 4.560 ( -1.060 1.080 0.000) 1.513 4.668 ( -2.261 -2.061 0.000) 3.060 4.702 ( -3.656 -1.628 0.000) 4.002 5.256 ( 0.860 -2.958 0.000) 3.081 5.262 ( 0.584 -3.447 0.000) 3.496 6.882 ( -0.254 -0.129 0.000) 0.285 6.900 ( -1.079 0.092 0.000) 1.083 6.963 ( 0.554 3.732 0.000) 3.773 6.973 ( 0.091 4.636 0.000) 4.637 7.556 ( 2.061 7.970 0.000) 8.232 7.587 ( 0.637 8.025 0.000) 8.050 7.899 ( 2.511 5.243 0.000) 5.814 7.910 ( 2.040 5.440 0.000) 5.810 8.430 ( 2.791 -11.871 0.000) 12.195 8.489 ( 0.290 -11.303 0.000) 11.306 8.597 ( 0.154 -5.062 0.000) 5.064 8.621 ( -0.718 -5.619 0.000) 5.665 ======================= Grid point 31 (20/64) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( -4.935 11.848 0.000) 12.834 1.012 ( 4.935 11.848 0.000) 12.834 1.186 ( -0.453 4.828 0.000) 4.849 1.186 ( 0.453 4.828 0.000) 4.849 1.342 ( -0.410 2.316 0.000) 2.352 1.342 ( 0.410 2.316 0.000) 2.352 1.490 ( -1.122 7.481 0.000) 7.565 1.490 ( 1.122 7.481 0.000) 7.565 1.499 ( -1.483 6.830 0.000) 6.989 1.499 ( 1.483 6.830 0.000) 6.989 1.650 ( -1.340 -3.607 0.000) 3.848 1.650 ( 1.340 -3.607 0.000) 3.848 1.877 ( -1.715 14.553 0.000) 14.654 1.877 ( 1.715 14.553 0.000) 14.654 2.000 ( -2.213 9.050 0.000) 9.317 2.000 ( 2.213 9.050 0.000) 9.317 2.433 ( -0.300 11.392 0.000) 11.396 2.433 ( 0.300 11.392 0.000) 11.396 2.771 ( -0.833 11.533 0.000) 11.563 2.771 ( 0.833 11.533 0.000) 11.563 2.897 ( -2.322 7.503 0.000) 7.854 2.897 ( 2.322 7.503 0.000) 7.854 2.950 ( -0.937 6.566 0.000) 6.632 2.950 ( 0.937 6.566 0.000) 6.632 3.140 ( -0.256 5.721 0.000) 5.727 3.140 ( 0.256 5.721 0.000) 5.727 3.380 ( -0.449 0.612 0.000) 0.759 3.380 ( 0.449 0.612 0.000) 0.759 3.434 ( -1.226 3.695 0.000) 3.893 3.434 ( 1.226 3.695 0.000) 3.893 3.605 ( -0.127 1.760 0.000) 1.764 3.605 ( 0.127 1.760 0.000) 1.764 3.737 ( -0.512 7.671 0.000) 7.688 3.737 ( 0.512 7.671 0.000) 7.688 3.893 ( -0.427 3.597 0.000) 3.622 3.893 ( 0.427 3.597 0.000) 3.622 3.940 ( -0.375 1.749 0.000) 1.789 3.940 ( 0.375 1.749 0.000) 1.789 4.287 ( -0.753 -0.388 0.000) 0.847 4.287 ( 0.753 -0.388 0.000) 0.847 4.438 ( -0.121 7.719 0.000) 7.720 4.438 ( 0.121 7.719 0.000) 7.720 4.543 ( -0.614 -0.226 0.000) 0.654 4.543 ( 0.614 -0.226 0.000) 0.654 4.653 ( -0.967 -1.579 0.000) 1.852 4.653 ( 0.967 -1.579 0.000) 1.852 5.267 ( -0.183 -2.680 0.000) 2.686 5.267 ( 0.183 -2.680 0.000) 2.686 6.884 ( -0.503 -0.174 0.000) 0.532 6.884 ( 0.503 -0.174 0.000) 0.532 6.972 ( -0.276 4.255 0.000) 4.264 6.972 ( 0.276 4.255 0.000) 4.264 7.586 ( -0.827 8.305 0.000) 8.346 7.586 ( 0.827 8.305 0.000) 8.346 7.929 ( -0.321 5.784 0.000) 5.793 7.929 ( 0.321 5.784 0.000) 5.793 8.478 ( -1.695 -11.870 0.000) 11.990 8.478 ( 1.695 -11.870 0.000) 11.990 8.605 ( -0.763 -5.080 0.000) 5.137 8.605 ( 0.763 -5.080 0.000) 5.137 ======================= Grid point 35 (21/64) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 0.000 1.131 0.000) 1.131 1.031 ( 0.000 -0.294 0.000) 0.294 1.260 ( 0.000 8.764 0.000) 8.764 1.287 ( 0.000 2.550 0.000) 2.550 1.356 ( 0.000 4.540 0.000) 4.540 1.372 ( 0.000 1.628 0.000) 1.628 1.413 ( 0.000 -6.252 0.000) 6.252 1.565 ( 0.000 -6.483 0.000) 6.483 1.570 ( 0.000 -2.348 0.000) 2.348 1.629 ( 0.000 -1.918 0.000) 1.918 1.732 ( 0.000 9.571 0.000) 9.571 1.922 ( 0.000 8.814 0.000) 8.814 2.191 ( 0.000 16.222 0.000) 16.222 2.214 ( 0.000 17.186 0.000) 17.186 2.311 ( 0.000 15.065 0.000) 15.065 2.434 ( 0.000 14.149 0.000) 14.149 2.491 ( 0.000 7.959 0.000) 7.959 2.616 ( 0.000 10.587 0.000) 10.587 2.858 ( 0.000 2.986 0.000) 2.986 2.921 ( 0.000 1.754 0.000) 1.754 3.003 ( 0.000 11.868 0.000) 11.868 3.065 ( 0.000 5.795 0.000) 5.795 3.081 ( 0.000 0.693 0.000) 0.693 3.146 ( 0.000 4.803 0.000) 4.803 3.154 ( 0.000 2.440 0.000) 2.440 3.262 ( 0.000 12.487 0.000) 12.487 3.279 ( 0.000 -0.478 0.000) 0.478 3.410 ( 0.000 -1.450 0.000) 1.450 3.531 ( 0.000 2.130 0.000) 2.130 3.533 ( 0.000 0.221 0.000) 0.221 3.546 ( 0.000 2.474 0.000) 2.474 3.547 ( 0.000 0.534 0.000) 0.534 3.755 ( 0.000 11.158 0.000) 11.158 3.769 ( 0.000 7.615 0.000) 7.615 3.773 ( 0.000 -3.440 0.000) 3.440 3.857 ( 0.000 -3.489 0.000) 3.489 3.965 ( 0.000 4.201 0.000) 4.201 4.032 ( 0.000 5.927 0.000) 5.927 4.220 ( 0.000 -0.726 0.000) 0.726 4.238 ( 0.000 0.702 0.000) 0.702 4.520 ( 0.000 2.301 0.000) 2.301 4.526 ( 0.000 3.696 0.000) 3.696 4.551 ( 0.000 -4.725 0.000) 4.725 4.579 ( 0.000 -3.066 0.000) 3.066 4.754 ( 0.000 3.218 0.000) 3.218 4.809 ( 0.000 1.520 0.000) 1.520 5.134 ( 0.000 -4.863 0.000) 4.863 5.135 ( 0.000 -4.973 0.000) 4.973 6.920 ( 0.000 2.363 0.000) 2.363 6.945 ( 0.000 1.049 0.000) 1.049 7.007 ( 0.000 2.759 0.000) 2.759 7.048 ( 0.000 3.134 0.000) 3.134 7.635 ( 0.000 6.754 0.000) 6.754 7.698 ( 0.000 6.624 0.000) 6.624 7.849 ( 0.000 -0.392 0.000) 0.392 7.892 ( 0.000 1.472 0.000) 1.472 8.203 ( 0.000 -4.554 0.000) 4.554 8.310 ( 0.000 -6.130 0.000) 6.130 8.471 ( 0.000 -6.683 0.000) 6.683 8.484 ( 0.000 -8.683 0.000) 8.683 ======================= Grid point 36 (22/64) ======================= q-point: ( 0.17 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 6.152 2.873 0.000) 6.790 1.110 ( 6.666 1.197 0.000) 6.773 1.265 ( 0.112 6.104 0.000) 6.105 1.302 ( 1.682 4.239 0.000) 4.560 1.358 ( -1.173 2.381 0.000) 2.654 1.361 ( 0.467 3.518 0.000) 3.549 1.419 ( 0.789 -5.348 0.000) 5.406 1.554 ( -0.606 -5.221 0.000) 5.256 1.577 ( 0.587 -2.262 0.000) 2.337 1.634 ( 0.278 -2.208 0.000) 2.225 1.715 ( -1.646 9.543 0.000) 9.684 1.834 ( -7.639 8.272 0.000) 11.259 2.175 ( -1.346 16.791 0.000) 16.845 2.235 ( 1.072 16.646 0.000) 16.681 2.296 ( -1.195 15.739 0.000) 15.785 2.403 ( -2.957 14.492 0.000) 14.791 2.530 ( 3.457 8.304 0.000) 8.994 2.628 ( 1.198 10.799 0.000) 10.865 2.855 ( -0.122 3.014 0.000) 3.016 2.914 ( -0.739 1.855 0.000) 1.997 3.016 ( 1.240 11.035 0.000) 11.104 3.060 ( -0.284 6.179 0.000) 6.185 3.088 ( 0.589 1.472 0.000) 1.585 3.138 ( -0.892 3.943 0.000) 4.043 3.172 ( 1.466 2.009 0.000) 2.487 3.247 ( -1.079 10.806 0.000) 10.860 3.299 ( 1.782 1.345 0.000) 2.233 3.409 ( -0.269 -1.058 0.000) 1.091 3.498 ( -1.116 0.367 0.000) 1.174 3.526 ( -0.763 1.215 0.000) 1.435 3.572 ( 1.464 1.498 0.000) 2.094 3.586 ( 2.837 1.756 0.000) 3.337 3.773 ( 1.579 1.121 0.000) 1.936 3.781 ( 2.356 8.564 0.000) 8.882 3.820 ( 3.100 3.068 0.000) 4.361 3.872 ( 1.419 -1.479 0.000) 2.049 3.972 ( 0.790 4.043 0.000) 4.119 4.025 ( -0.660 5.627 0.000) 5.665 4.239 ( 1.584 -0.978 0.000) 1.861 4.246 ( 0.660 0.252 0.000) 0.706 4.508 ( -0.871 -0.381 0.000) 0.951 4.523 ( -0.255 2.085 0.000) 2.101 4.556 ( 0.193 -1.881 0.000) 1.891 4.576 ( -0.370 -1.677 0.000) 1.717 4.735 ( -1.568 4.305 0.000) 4.582 4.785 ( -2.191 2.664 0.000) 3.449 5.153 ( 1.656 -4.604 0.000) 4.893 5.154 ( 1.648 -4.703 0.000) 4.984 6.912 ( -0.671 2.254 0.000) 2.352 6.934 ( -1.002 1.175 0.000) 1.545 7.013 ( 0.549 2.562 0.000) 2.620 7.048 ( -0.022 2.951 0.000) 2.951 7.658 ( 2.218 7.082 0.000) 7.421 7.712 ( 1.341 6.948 0.000) 7.076 7.886 ( 3.435 0.014 0.000) 3.435 7.925 ( 2.930 1.648 0.000) 3.362 8.217 ( 1.446 -4.812 0.000) 5.025 8.312 ( 0.155 -6.170 0.000) 6.172 8.475 ( 0.360 -6.649 0.000) 6.658 8.487 ( 0.301 -8.348 0.000) 8.353 ======================= Grid point 37 (23/64) ======================= q-point: ( 0.33 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 9.305 6.823 0.000) 11.539 1.227 ( 3.997 3.012 0.000) 5.005 1.264 ( -0.034 4.180 0.000) 4.180 1.309 ( -2.314 5.580 0.000) 6.041 1.360 ( 1.894 2.970 0.000) 3.523 1.373 ( 0.698 1.767 0.000) 1.900 1.449 ( 2.167 -2.972 0.000) 3.679 1.561 ( 1.684 -2.773 0.000) 3.244 1.588 ( 0.344 -2.854 0.000) 2.875 1.635 ( -0.082 -1.448 0.000) 1.450 1.640 ( -7.247 6.343 0.000) 9.631 1.699 ( -3.587 8.289 0.000) 9.032 2.153 ( -0.380 17.238 0.000) 17.242 2.227 ( -2.005 15.324 0.000) 15.455 2.278 ( -0.378 17.336 0.000) 17.340 2.334 ( -3.314 16.456 0.000) 16.786 2.603 ( 3.492 9.099 0.000) 9.747 2.653 ( 0.974 10.874 0.000) 10.917 2.857 ( 0.385 2.726 0.000) 2.753 2.894 ( -1.210 2.084 0.000) 2.409 3.049 ( 2.041 9.402 0.000) 9.621 3.061 ( 0.389 6.099 0.000) 6.112 3.094 ( -0.258 4.957 0.000) 4.963 3.113 ( -1.320 2.664 0.000) 2.973 3.197 ( 0.897 2.256 0.000) 2.428 3.226 ( -1.031 8.299 0.000) 8.363 3.341 ( 2.085 1.391 0.000) 2.507 3.396 ( -1.005 -0.247 0.000) 1.035 3.487 ( 0.099 0.654 0.000) 0.661 3.514 ( -0.607 1.330 0.000) 1.462 3.607 ( 2.056 1.092 0.000) 2.328 3.631 ( 1.543 1.506 0.000) 2.156 3.822 ( 2.989 0.029 0.000) 2.989 3.833 ( 2.615 3.158 0.000) 4.101 3.872 ( 1.652 3.753 0.000) 4.101 3.897 ( 0.556 2.205 0.000) 2.274 3.993 ( 1.097 3.662 0.000) 3.823 4.013 ( -0.370 4.785 0.000) 4.799 4.259 ( 0.572 -0.737 0.000) 0.933 4.266 ( 0.768 -1.570 0.000) 1.748 4.503 ( 0.729 -0.940 0.000) 1.189 4.520 ( 0.067 -0.157 0.000) 0.171 4.551 ( -0.710 -0.056 0.000) 0.713 4.563 ( -0.994 0.530 0.000) 1.126 4.707 ( -0.934 6.262 0.000) 6.331 4.737 ( -2.264 5.098 0.000) 5.578 5.186 ( 1.417 -4.164 0.000) 4.399 5.187 ( 1.388 -4.228 0.000) 4.450 6.899 ( -0.488 1.997 0.000) 2.055 6.912 ( -1.055 1.401 0.000) 1.754 7.026 ( 0.652 2.300 0.000) 2.390 7.046 ( -0.258 2.554 0.000) 2.567 7.710 ( 2.610 7.691 0.000) 8.122 7.740 ( 1.184 7.589 0.000) 7.681 7.962 ( 3.622 1.096 0.000) 3.785 7.985 ( 2.590 2.045 0.000) 3.300 8.255 ( 2.237 -5.594 0.000) 6.025 8.313 ( -0.219 -6.381 0.000) 6.384 8.482 ( 0.239 -6.593 0.000) 6.598 8.491 ( -0.031 -7.565 0.000) 7.565 ======================= Grid point 38 (24/64) ======================= q-point: (-0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( -6.965 8.566 0.000) 11.040 1.217 ( 6.965 8.566 0.000) 11.040 1.265 ( -0.524 3.564 0.000) 3.602 1.265 ( 0.524 3.564 0.000) 3.602 1.383 ( -0.080 1.981 0.000) 1.983 1.383 ( 0.080 1.981 0.000) 1.983 1.506 ( -4.393 -1.362 0.000) 4.599 1.506 ( 4.393 -1.362 0.000) 4.599 1.598 ( -0.599 -1.271 0.000) 1.405 1.598 ( 0.599 -1.271 0.000) 1.405 1.647 ( -1.962 4.345 0.000) 4.767 1.647 ( 1.962 4.345 0.000) 4.767 2.174 ( -2.489 15.801 0.000) 15.996 2.174 ( 2.489 15.801 0.000) 15.996 2.288 ( -1.409 18.033 0.000) 18.088 2.288 ( 1.409 18.033 0.000) 18.088 2.653 ( -1.282 10.204 0.000) 10.284 2.653 ( 1.282 10.204 0.000) 10.284 2.871 ( -0.992 2.340 0.000) 2.542 2.871 ( 0.992 2.340 0.000) 2.542 3.076 ( -1.109 6.552 0.000) 6.645 3.076 ( 1.109 6.552 0.000) 6.645 3.088 ( -1.634 5.653 0.000) 5.885 3.088 ( 1.634 5.653 0.000) 5.885 3.210 ( -0.576 4.408 0.000) 4.446 3.210 ( 0.576 4.408 0.000) 4.446 3.374 ( -1.304 0.410 0.000) 1.367 3.374 ( 1.304 0.410 0.000) 1.367 3.499 ( -0.866 1.419 0.000) 1.663 3.499 ( 0.866 1.419 0.000) 1.663 3.639 ( -0.793 1.113 0.000) 1.366 3.639 ( 0.793 1.113 0.000) 1.366 3.870 ( -0.000 -2.986 0.000) 2.986 3.870 ( 0.000 -2.986 0.000) 2.986 3.883 ( -1.037 6.682 0.000) 6.762 3.883 ( 1.037 6.682 0.000) 6.762 4.008 ( -0.390 3.829 0.000) 3.849 4.008 ( 0.390 3.829 0.000) 3.849 4.268 ( -0.314 -1.523 0.000) 1.555 4.268 ( 0.314 -1.523 0.000) 1.555 4.527 ( -0.158 -1.524 0.000) 1.532 4.527 ( 0.158 -1.524 0.000) 1.532 4.538 ( -0.705 1.967 0.000) 2.089 4.538 ( 0.705 1.967 0.000) 2.089 4.706 ( -0.816 6.681 0.000) 6.731 4.706 ( 0.816 6.681 0.000) 6.731 5.201 ( -0.030 -3.992 0.000) 3.992 5.201 ( 0.030 -3.992 0.000) 3.992 6.897 ( -0.347 1.689 0.000) 1.725 6.897 ( 0.347 1.689 0.000) 1.725 7.038 ( -0.528 2.269 0.000) 2.330 7.038 ( 0.528 2.269 0.000) 2.330 7.746 ( -0.804 7.944 0.000) 7.985 7.746 ( 0.804 7.944 0.000) 7.985 8.007 ( -0.605 2.036 0.000) 2.124 8.007 ( 0.605 2.036 0.000) 2.124 8.296 ( -1.606 -6.358 0.000) 6.558 8.296 ( 1.606 -6.358 0.000) 6.558 8.487 ( -0.305 -6.840 0.000) 6.847 8.487 ( 0.305 -6.840 0.000) 6.847 ======================= Grid point 42 (25/64) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 0.000 3.266 0.000) 3.266 1.002 ( 0.000 -2.461 0.000) 2.461 1.320 ( 0.000 -2.916 0.000) 2.916 1.327 ( 0.000 1.523 0.000) 1.523 1.351 ( 0.000 0.763 0.000) 0.763 1.374 ( 0.000 -3.450 0.000) 3.450 1.417 ( 0.000 3.651 0.000) 3.651 1.486 ( 0.000 0.545 0.000) 0.545 1.524 ( 0.000 -2.268 0.000) 2.268 1.584 ( 0.000 -2.614 0.000) 2.614 1.929 ( 0.000 9.469 0.000) 9.469 2.050 ( 0.000 3.860 0.000) 3.860 2.497 ( 0.000 12.296 0.000) 12.296 2.524 ( 0.000 13.074 0.000) 13.074 2.541 ( 0.000 12.537 0.000) 12.537 2.609 ( 0.000 3.695 0.000) 3.695 2.692 ( 0.000 11.748 0.000) 11.748 2.758 ( 0.000 2.849 0.000) 2.849 2.923 ( 0.000 4.040 0.000) 4.040 2.954 ( 0.000 2.038 0.000) 2.038 3.058 ( 0.000 -2.195 0.000) 2.195 3.066 ( 0.000 -8.617 0.000) 8.617 3.068 ( 0.000 -5.933 0.000) 5.933 3.092 ( 0.000 -2.247 0.000) 2.247 3.304 ( 0.000 9.315 0.000) 9.315 3.349 ( 0.000 4.785 0.000) 4.785 3.391 ( 0.000 -0.205 0.000) 0.205 3.473 ( 0.000 5.102 0.000) 5.102 3.542 ( 0.000 1.349 0.000) 1.349 3.557 ( 0.000 0.379 0.000) 0.379 3.561 ( 0.000 -0.215 0.000) 0.215 3.563 ( 0.000 1.235 0.000) 1.235 3.785 ( 0.000 6.971 0.000) 6.971 3.850 ( 0.000 5.724 0.000) 5.724 3.922 ( 0.000 7.330 0.000) 7.330 3.981 ( 0.000 10.531 0.000) 10.531 4.027 ( 0.000 1.859 0.000) 1.859 4.123 ( 0.000 3.007 0.000) 3.007 4.219 ( 0.000 -1.555 0.000) 1.555 4.233 ( 0.000 -2.899 0.000) 2.899 4.412 ( 0.000 -7.599 0.000) 7.599 4.484 ( 0.000 -4.423 0.000) 4.423 4.486 ( 0.000 -5.088 0.000) 5.088 4.523 ( 0.000 -3.088 0.000) 3.088 4.856 ( 0.000 5.866 0.000) 5.866 4.872 ( 0.000 4.261 0.000) 4.261 5.041 ( 0.000 -4.565 0.000) 4.565 5.046 ( 0.000 -4.337 0.000) 4.337 6.979 ( 0.000 2.276 0.000) 2.276 6.982 ( 0.000 3.782 0.000) 3.782 7.039 ( 0.000 0.380 0.000) 0.380 7.081 ( 0.000 0.107 0.000) 0.107 7.752 ( 0.000 4.964 0.000) 4.964 7.811 ( 0.000 4.830 0.000) 4.830 7.830 ( 0.000 -0.820 0.000) 0.820 7.899 ( 0.000 -0.418 0.000) 0.418 8.162 ( 0.000 -0.299 0.000) 0.299 8.238 ( 0.000 -1.483 0.000) 1.483 8.312 ( 0.000 -8.268 0.000) 8.268 8.341 ( 0.000 -6.212 0.000) 6.212 ======================= Grid point 43 (26/64) ======================= q-point: ( 0.17 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 8.887 4.578 0.000) 9.997 1.105 ( 8.879 -1.619 0.000) 9.026 1.324 ( 0.453 -2.484 0.000) 2.525 1.331 ( 0.241 1.962 0.000) 1.977 1.364 ( 1.125 0.392 0.000) 1.191 1.394 ( 2.238 -3.111 0.000) 3.832 1.404 ( -0.959 3.724 0.000) 3.845 1.482 ( -0.415 0.447 0.000) 0.610 1.525 ( 0.037 -2.751 0.000) 2.751 1.585 ( 0.029 -2.766 0.000) 2.766 1.899 ( -3.208 8.161 0.000) 8.769 1.968 ( -7.349 4.719 0.000) 8.734 2.512 ( 0.806 12.411 0.000) 12.437 2.516 ( -0.581 15.190 0.000) 15.201 2.544 ( 0.467 11.779 0.000) 11.788 2.648 ( 3.412 3.168 0.000) 4.656 2.672 ( -1.669 12.093 0.000) 12.208 2.776 ( 1.491 3.232 0.000) 3.559 2.921 ( -0.112 4.161 0.000) 4.163 2.949 ( -0.479 2.344 0.000) 2.393 3.062 ( -0.385 -4.709 0.000) 4.725 3.065 ( 0.484 -5.792 0.000) 5.812 3.068 ( 0.401 -4.899 0.000) 4.916 3.106 ( 0.998 -3.859 0.000) 3.986 3.311 ( 0.682 9.602 0.000) 9.626 3.366 ( 1.536 4.435 0.000) 4.694 3.402 ( 1.036 0.452 0.000) 1.130 3.462 ( -1.089 5.890 0.000) 5.989 3.515 ( -1.526 2.394 0.000) 2.839 3.533 ( -1.301 0.486 0.000) 1.389 3.584 ( 1.315 -0.392 0.000) 1.372 3.600 ( 2.263 -0.110 0.000) 2.266 3.792 ( 0.882 5.736 0.000) 5.803 3.834 ( -0.883 4.804 0.000) 4.884 3.947 ( 1.913 6.483 0.000) 6.759 4.011 ( 2.154 9.224 0.000) 9.473 4.034 ( 0.709 1.940 0.000) 2.065 4.109 ( -1.290 2.480 0.000) 2.795 4.218 ( -0.312 -3.660 0.000) 3.673 4.227 ( -0.588 -3.666 0.000) 3.713 4.417 ( 1.031 -4.846 0.000) 4.955 4.477 ( -0.180 -3.257 0.000) 3.262 4.501 ( 1.336 -4.062 0.000) 4.277 4.540 ( 1.124 -3.015 0.000) 3.218 4.854 ( -0.113 6.535 0.000) 6.536 4.868 ( -0.318 5.114 0.000) 5.124 5.061 ( 1.712 -4.796 0.000) 5.092 5.065 ( 1.682 -4.574 0.000) 4.874 6.971 ( -0.748 2.455 0.000) 2.567 6.973 ( -0.814 3.761 0.000) 3.848 7.040 ( 0.145 0.096 0.000) 0.174 7.077 ( -0.417 -0.130 0.000) 0.437 7.782 ( 2.780 5.279 0.000) 5.966 7.833 ( 1.966 5.213 0.000) 5.572 7.871 ( 3.831 -0.819 0.000) 3.918 7.932 ( 3.002 -0.517 0.000) 3.046 8.174 ( 1.119 -0.350 0.000) 1.173 8.241 ( 0.194 -1.404 0.000) 1.418 8.322 ( 0.922 -7.995 0.000) 8.048 8.346 ( 0.402 -6.215 0.000) 6.228 ======================= Grid point 44 (27/64) ======================= q-point: ( 0.33 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 11.153 5.903 0.000) 12.619 1.273 ( 6.686 1.940 0.000) 6.961 1.331 ( -0.366 2.679 0.000) 2.704 1.340 ( 1.502 -2.451 0.000) 2.875 1.371 ( -0.859 1.099 0.000) 1.394 1.405 ( 1.356 2.371 0.000) 2.731 1.467 ( 0.355 2.801 0.000) 2.824 1.486 ( 5.923 -4.671 0.000) 7.543 1.521 ( -0.576 -3.390 0.000) 3.438 1.589 ( 0.734 -2.898 0.000) 2.990 1.768 ( -10.030 5.832 0.000) 11.602 1.827 ( -6.466 3.949 0.000) 7.577 2.504 ( -0.551 17.315 0.000) 17.324 2.511 ( -0.683 14.185 0.000) 14.201 2.564 ( 1.566 12.118 0.000) 12.219 2.638 ( -1.750 13.385 0.000) 13.499 2.724 ( 3.868 2.410 0.000) 4.557 2.800 ( 0.510 2.772 0.000) 2.819 2.921 ( 0.162 4.417 0.000) 4.420 2.938 ( -0.620 3.289 0.000) 3.346 3.057 ( -0.027 -4.724 0.000) 4.724 3.067 ( -0.156 -6.970 0.000) 6.971 3.087 ( 1.197 -3.182 0.000) 3.400 3.119 ( 0.107 -4.342 0.000) 4.343 3.333 ( 1.569 9.465 0.000) 9.594 3.392 ( 0.272 5.409 0.000) 5.416 3.423 ( 0.890 2.506 0.000) 2.659 3.440 ( -0.688 6.171 0.000) 6.210 3.492 ( -0.592 1.789 0.000) 1.885 3.512 ( -0.827 0.019 0.000) 0.828 3.611 ( 1.475 -1.045 0.000) 1.808 3.635 ( 1.044 -1.174 0.000) 1.571 3.818 ( 1.456 3.463 0.000) 3.756 3.829 ( 0.300 2.833 0.000) 2.849 3.978 ( 1.096 4.922 0.000) 5.043 4.031 ( -0.714 6.344 0.000) 6.384 4.052 ( 1.072 2.131 0.000) 2.386 4.084 ( -0.806 1.963 0.000) 2.122 4.208 ( -0.449 -6.012 0.000) 6.028 4.214 ( -0.584 -4.700 0.000) 4.736 4.458 ( 2.691 -1.597 0.000) 3.129 4.486 ( 0.896 -1.080 0.000) 1.403 4.524 ( 0.849 -2.483 0.000) 2.624 4.552 ( -0.075 -2.004 0.000) 2.005 4.854 ( 0.102 7.683 0.000) 7.684 4.862 ( -0.267 6.813 0.000) 6.819 5.096 ( 1.531 -5.077 0.000) 5.303 5.098 ( 1.425 -4.932 0.000) 5.134 6.955 ( -0.690 2.864 0.000) 2.946 6.956 ( -0.764 3.627 0.000) 3.707 7.045 ( 0.314 -0.427 0.000) 0.530 7.066 ( -0.652 -0.558 0.000) 0.858 7.846 ( 3.156 5.943 0.000) 6.729 7.874 ( 1.805 5.944 0.000) 6.212 7.958 ( 4.297 -0.833 0.000) 4.378 7.995 ( 2.674 -0.663 0.000) 2.755 8.201 ( 1.524 -0.591 0.000) 1.635 8.242 ( -0.222 -1.282 0.000) 1.301 8.341 ( 0.812 -7.321 0.000) 7.366 8.352 ( 0.157 -6.274 0.000) 6.276 ======================= Grid point 45 (28/64) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( -2.425 2.418 0.000) 3.424 1.309 ( 2.425 2.418 0.000) 3.424 1.346 ( -1.588 2.640 0.000) 3.080 1.346 ( 1.588 2.639 0.000) 3.080 1.421 ( -1.912 2.122 0.000) 2.856 1.421 ( 1.912 2.122 0.000) 2.856 1.477 ( -3.874 -1.087 0.000) 4.024 1.477 ( 3.874 -1.087 0.000) 4.024 1.596 ( -5.047 1.231 0.000) 5.195 1.596 ( 5.047 1.231 0.000) 5.195 1.679 ( -8.253 -0.569 0.000) 8.273 1.679 ( 8.253 -0.569 0.000) 8.273 2.500 ( -0.244 16.684 0.000) 16.686 2.500 ( 0.244 16.684 0.000) 16.686 2.601 ( -1.976 13.413 0.000) 13.558 2.601 ( 1.976 13.413 0.000) 13.558 2.785 ( -2.094 2.189 0.000) 3.029 2.785 ( 2.094 2.189 0.000) 3.029 2.927 ( -0.411 4.277 0.000) 4.296 2.927 ( 0.411 4.277 0.000) 4.296 3.061 ( -0.354 -5.551 0.000) 5.562 3.061 ( 0.354 -5.551 0.000) 5.562 3.110 ( -0.933 -3.949 0.000) 4.057 3.110 ( 0.933 -3.949 0.000) 4.057 3.369 ( -1.927 8.277 0.000) 8.498 3.369 ( 1.927 8.277 0.000) 8.498 3.435 ( -0.297 4.673 0.000) 4.683 3.435 ( 0.297 4.673 0.000) 4.683 3.496 ( -0.761 0.008 0.000) 0.761 3.496 ( 0.761 0.008 0.000) 0.761 3.636 ( -0.802 -1.592 0.000) 1.783 3.636 ( 0.802 -1.592 0.000) 1.783 3.835 ( -0.085 1.985 0.000) 1.987 3.835 ( 0.085 1.985 0.000) 1.987 4.000 ( -1.537 4.405 0.000) 4.666 4.000 ( 1.537 4.405 0.000) 4.666 4.071 ( -0.785 2.319 0.000) 2.449 4.071 ( 0.785 2.319 0.000) 2.449 4.206 ( -0.218 -5.659 0.000) 5.664 4.206 ( 0.218 -5.659 0.000) 5.664 4.496 ( -0.539 -0.865 0.000) 1.019 4.496 ( 0.539 -0.865 0.000) 1.019 4.539 ( -0.923 -1.250 0.000) 1.554 4.539 ( 0.923 -1.250 0.000) 1.554 4.857 ( -0.220 7.942 0.000) 7.945 4.857 ( 0.220 7.942 0.000) 7.945 5.113 ( -0.076 -5.115 0.000) 5.116 5.113 ( 0.076 -5.115 0.000) 5.116 6.948 ( -0.023 3.308 0.000) 3.308 6.948 ( 0.023 3.308 0.000) 3.308 7.053 ( -0.563 -0.713 0.000) 0.908 7.053 ( 0.563 -0.713 0.000) 0.908 7.887 ( -0.759 6.302 0.000) 6.348 7.887 ( 0.759 6.302 0.000) 6.348 8.015 ( -1.001 -0.768 0.000) 1.261 8.015 ( 1.001 -0.768 0.000) 1.261 8.228 ( -1.106 -1.030 0.000) 1.511 8.228 ( 1.106 -1.030 0.000) 1.511 8.351 ( -0.245 -6.625 0.000) 6.630 8.351 ( 0.245 -6.625 0.000) 6.630 ======================= Grid point 49 (29/64) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 0.000 -3.670 0.000) 3.670 0.941 ( 0.000 3.670 0.000) 3.670 1.308 ( 0.000 -1.816 0.000) 1.816 1.308 ( 0.000 1.816 0.000) 1.816 1.348 ( 0.000 -0.638 0.000) 0.638 1.348 ( 0.000 0.638 0.000) 0.638 1.478 ( 0.000 -2.585 0.000) 2.585 1.478 ( 0.000 2.586 0.000) 2.586 1.530 ( 0.000 -2.852 0.000) 2.852 1.530 ( 0.000 2.852 0.000) 2.852 2.059 ( 0.000 -3.208 0.000) 3.208 2.059 ( 0.000 3.208 0.000) 3.208 2.625 ( 0.000 -2.008 0.000) 2.008 2.625 ( 0.000 2.008 0.000) 2.008 2.701 ( 0.000 -8.005 0.000) 8.005 2.701 ( 0.000 8.005 0.000) 8.005 2.857 ( 0.000 -14.627 0.000) 14.627 2.857 ( 0.000 14.627 0.000) 14.627 2.887 ( 0.000 -8.842 0.000) 8.842 2.887 ( 0.000 8.842 0.000) 8.842 3.009 ( 0.000 -2.735 0.000) 2.735 3.009 ( 0.000 2.735 0.000) 2.735 3.015 ( 0.000 -4.930 0.000) 4.930 3.015 ( 0.000 4.930 0.000) 4.930 3.387 ( 0.000 -0.880 0.000) 0.880 3.387 ( 0.000 0.880 0.000) 0.880 3.443 ( 0.000 -4.699 0.000) 4.699 3.443 ( 0.000 4.699 0.000) 4.699 3.560 ( 0.000 -0.076 0.000) 0.076 3.560 ( 0.000 0.076 0.000) 0.076 3.571 ( 0.000 -0.946 0.000) 0.946 3.571 ( 0.000 0.946 0.000) 0.946 4.022 ( 0.000 -1.126 0.000) 1.126 4.022 ( 0.000 1.126 0.000) 1.126 4.035 ( 0.000 -13.652 0.000) 13.652 4.035 ( 0.000 13.652 0.000) 13.652 4.063 ( 0.000 -11.454 0.000) 11.454 4.063 ( 0.000 11.454 0.000) 11.454 4.130 ( 0.000 -2.116 0.000) 2.116 4.130 ( 0.000 2.116 0.000) 2.116 4.392 ( 0.000 -4.019 0.000) 4.019 4.392 ( 0.000 4.019 0.000) 4.019 4.456 ( 0.000 -2.229 0.000) 2.229 4.456 ( 0.000 2.229 0.000) 2.229 4.956 ( 0.000 -4.279 0.000) 4.279 4.956 ( 0.000 4.279 0.000) 4.279 4.959 ( 0.000 -4.723 0.000) 4.723 4.959 ( 0.000 4.723 0.000) 4.723 7.023 ( 0.000 -1.849 0.000) 1.849 7.023 ( 0.000 1.849 0.000) 1.849 7.052 ( 0.000 -2.904 0.000) 2.904 7.052 ( 0.000 2.904 0.000) 2.904 7.815 ( 0.000 -1.451 0.000) 1.451 7.815 ( 0.000 1.451 0.000) 1.451 7.878 ( 0.000 -2.024 0.000) 2.024 7.878 ( 0.000 2.024 0.000) 2.024 8.191 ( 0.000 -3.703 0.000) 3.703 8.191 ( 0.000 3.703 0.000) 3.703 8.250 ( 0.000 -2.745 0.000) 2.745 8.250 ( 0.000 2.745 0.000) 2.745 ======================= Grid point 51 (30/64) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 9.902 -3.952 0.000) 10.661 1.050 ( 9.902 3.952 0.000) 10.661 1.323 ( 1.537 -2.401 0.000) 2.851 1.323 ( 1.537 2.401 0.000) 2.851 1.357 ( 0.785 -0.830 0.000) 1.142 1.357 ( 0.785 0.830 0.000) 1.142 1.470 ( -0.710 -3.005 0.000) 3.088 1.470 ( -0.710 3.005 0.000) 3.088 1.528 ( -0.191 -2.983 0.000) 2.989 1.528 ( -0.191 2.983 0.000) 2.989 2.000 ( -5.731 -1.767 0.000) 5.997 2.000 ( -5.731 1.767 0.000) 5.997 2.647 ( 2.099 -3.038 0.000) 3.693 2.647 ( 2.099 3.038 0.000) 3.693 2.719 ( 1.451 -7.786 0.000) 7.920 2.719 ( 1.451 7.786 0.000) 7.921 2.856 ( -0.092 -14.825 0.000) 14.825 2.856 ( -0.092 14.825 0.000) 14.825 2.882 ( -0.452 -9.396 0.000) 9.407 2.882 ( -0.452 9.396 0.000) 9.407 3.012 ( 0.278 -3.164 0.000) 3.176 3.012 ( 0.278 3.164 0.000) 3.176 3.016 ( 0.153 -5.052 0.000) 5.055 3.016 ( 0.153 5.052 0.000) 5.055 3.401 ( 1.356 -1.149 0.000) 1.777 3.401 ( 1.356 1.149 0.000) 1.777 3.449 ( 0.462 -4.028 0.000) 4.054 3.449 ( 0.462 4.028 0.000) 4.054 3.560 ( 0.019 -1.835 0.000) 1.835 3.560 ( 0.019 1.835 0.000) 1.835 3.575 ( 0.310 -2.743 0.000) 2.761 3.575 ( 0.310 2.743 0.000) 2.761 4.007 ( -1.141 -9.996 0.000) 10.061 4.007 ( -1.141 9.996 0.000) 10.061 4.032 ( -2.433 -11.497 0.000) 11.752 4.032 ( -2.433 11.497 0.000) 11.752 4.046 ( 0.918 -4.435 0.000) 4.529 4.046 ( 0.918 4.435 0.000) 4.529 4.137 ( 0.212 -3.555 0.000) 3.561 4.137 ( 0.212 3.555 0.000) 3.561 4.419 ( 2.446 -3.630 0.000) 4.377 4.419 ( 2.446 3.630 0.000) 4.377 4.474 ( 1.559 -2.695 0.000) 3.113 4.474 ( 1.559 2.695 0.000) 3.113 4.967 ( 0.971 -4.920 0.000) 5.015 4.967 ( 0.971 4.920 0.000) 5.015 4.970 ( 0.966 -5.316 0.000) 5.403 4.970 ( 0.966 5.316 0.000) 5.403 7.019 ( -0.350 -2.113 0.000) 2.142 7.019 ( -0.350 2.113 0.000) 2.142 7.044 ( -0.745 -3.032 0.000) 3.123 7.044 ( -0.745 3.032 0.000) 3.123 7.852 ( 3.436 -1.860 0.000) 3.907 7.852 ( 3.436 1.860 0.000) 3.907 7.907 ( 2.629 -2.366 0.000) 3.537 7.907 ( 2.629 2.366 0.000) 3.537 8.203 ( 1.145 -3.756 0.000) 3.927 8.203 ( 1.145 3.756 0.000) 3.927 8.254 ( 0.322 -2.818 0.000) 2.836 8.254 ( 0.322 2.818 0.000) 2.836 ======================= Grid point 53 (31/64) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 8.635 -2.810 0.000) 9.080 1.258 ( 8.635 2.810 0.000) 9.080 1.368 ( -0.048 -1.100 0.000) 1.101 1.368 ( -0.048 1.100 0.000) 1.101 1.380 ( 5.094 -5.353 0.000) 7.389 1.380 ( 5.094 5.353 0.000) 7.389 1.459 ( -0.207 -3.031 0.000) 3.038 1.459 ( -0.207 3.031 0.000) 3.038 1.529 ( 0.961 -3.161 0.000) 3.304 1.529 ( 0.961 3.161 0.000) 3.304 1.846 ( -9.554 -1.836 0.000) 9.729 1.846 ( -9.554 1.836 0.000) 9.729 2.698 ( 2.745 -4.682 0.000) 5.428 2.698 ( 2.745 4.682 0.000) 5.428 2.743 ( 0.724 -7.825 0.000) 7.858 2.743 ( 0.724 7.825 0.000) 7.858 2.854 ( -0.070 -14.905 0.000) 14.905 2.854 ( -0.070 14.905 0.000) 14.905 2.871 ( -0.624 -11.190 0.000) 11.207 2.871 ( -0.624 11.190 0.000) 11.207 3.018 ( 0.340 -4.041 0.000) 4.055 3.018 ( 0.340 4.041 0.000) 4.055 3.021 ( 0.256 -5.156 0.000) 5.162 3.021 ( 0.256 5.156 0.000) 5.162 3.432 ( 1.550 -1.584 0.000) 2.216 3.432 ( 1.550 1.584 0.000) 2.216 3.457 ( 0.231 -2.250 0.000) 2.262 3.457 ( 0.231 2.250 0.000) 2.262 3.561 ( 0.175 -3.756 0.000) 3.760 3.561 ( 0.175 3.756 0.000) 3.760 3.578 ( -0.173 -4.623 0.000) 4.626 3.578 ( -0.173 4.623 0.000) 4.626 3.984 ( -1.033 -9.527 0.000) 9.583 3.984 ( -1.033 9.527 0.000) 9.583 3.989 ( -1.630 -10.254 0.000) 10.383 3.989 ( -1.630 10.254 0.000) 10.383 4.072 ( 1.602 -1.319 0.000) 2.075 4.072 ( 1.602 1.319 0.000) 2.075 4.130 ( -0.902 -2.849 0.000) 2.989 4.130 ( -0.902 2.849 0.000) 2.989 4.472 ( 2.532 -2.401 0.000) 3.490 4.472 ( 2.532 2.401 0.000) 3.490 4.503 ( 1.053 -2.380 0.000) 2.602 4.503 ( 1.053 2.380 0.000) 2.602 4.988 ( 1.008 -6.010 0.000) 6.094 4.988 ( 1.008 6.010 0.000) 6.094 4.991 ( 0.916 -6.249 0.000) 6.315 4.991 ( 0.916 6.249 0.000) 6.315 7.012 ( -0.192 -2.645 0.000) 2.652 7.012 ( -0.192 2.645 0.000) 2.652 7.027 ( -0.863 -3.191 0.000) 3.306 7.027 ( -0.863 3.191 0.000) 3.306 7.930 ( 3.855 -2.612 0.000) 4.657 7.930 ( 3.855 2.612 0.000) 4.657 7.962 ( 2.400 -2.958 0.000) 3.809 7.962 ( 2.400 2.958 0.000) 3.809 8.229 ( 1.302 -3.692 0.000) 3.915 8.229 ( 1.302 3.692 0.000) 3.915 8.257 ( -0.055 -2.989 0.000) 2.989 8.257 ( -0.055 2.989 0.000) 2.989 ======================= Grid point 55 (32/64) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( -2.090 -1.462 0.000) 2.551 1.347 ( 2.090 -1.462 0.000) 2.551 1.347 ( -2.090 1.462 0.000) 2.551 1.347 ( 2.090 1.462 0.000) 2.551 1.458 ( -0.675 -1.321 0.000) 1.483 1.458 ( 0.675 -1.321 0.000) 1.483 1.458 ( -0.675 1.321 0.000) 1.483 1.458 ( 0.675 1.321 0.000) 1.484 1.641 ( -10.312 -2.810 0.000) 10.688 1.641 ( -10.312 2.810 0.000) 10.688 1.641 ( 10.312 -2.810 0.000) 10.688 1.641 ( 10.312 2.810 0.000) 10.688 2.740 ( -1.207 -6.590 0.000) 6.700 2.740 ( 1.207 -6.590 0.000) 6.700 2.740 ( -1.207 6.590 0.000) 6.700 2.740 ( 1.207 6.590 0.000) 6.700 2.858 ( -0.545 -13.690 0.000) 13.701 2.858 ( 0.545 -13.690 0.000) 13.701 2.858 ( -0.545 13.690 0.000) 13.701 2.858 ( 0.545 13.690 0.000) 13.701 3.023 ( -0.079 -4.772 0.000) 4.773 3.023 ( 0.079 -4.772 0.000) 4.773 3.023 ( -0.079 4.772 0.000) 4.773 3.023 ( 0.079 4.772 0.000) 4.773 3.454 ( -0.583 -1.385 0.000) 1.503 3.454 ( 0.583 -1.385 0.000) 1.503 3.454 ( -0.583 1.385 0.000) 1.503 3.454 ( 0.583 1.385 0.000) 1.503 3.569 ( -0.572 -5.005 0.000) 5.038 3.569 ( 0.572 -5.005 0.000) 5.038 3.569 ( -0.572 5.005 0.000) 5.038 3.569 ( 0.572 5.005 0.000) 5.038 3.973 ( -0.030 -8.825 0.000) 8.825 3.973 ( 0.030 -8.825 0.000) 8.825 3.973 ( -0.030 8.825 0.000) 8.825 3.973 ( 0.030 8.825 0.000) 8.825 4.105 ( -1.618 -2.171 0.000) 2.707 4.105 ( 1.618 -2.171 0.000) 2.707 4.105 ( -1.618 2.171 0.000) 2.707 4.105 ( 1.618 2.171 0.000) 2.707 4.506 ( -0.846 -1.611 0.000) 1.820 4.506 ( 0.846 -1.611 0.000) 1.820 4.506 ( -0.846 1.611 0.000) 1.820 4.506 ( 0.846 1.611 0.000) 1.820 5.000 ( -0.075 -6.554 0.000) 6.555 5.000 ( 0.075 -6.554 0.000) 6.555 5.000 ( -0.075 6.554 0.000) 6.555 5.000 ( 0.075 6.554 0.000) 6.555 7.014 ( -0.381 -3.072 0.000) 3.096 7.014 ( 0.381 -3.072 0.000) 3.096 7.014 ( -0.381 3.072 0.000) 3.096 7.014 ( 0.381 3.072 0.000) 3.096 7.981 ( -0.871 -3.118 0.000) 3.237 7.981 ( 0.871 -3.118 0.000) 3.237 7.981 ( -0.871 3.118 0.000) 3.237 7.981 ( 0.871 3.118 0.000) 3.237 8.249 ( -0.750 -3.321 0.000) 3.405 8.249 ( 0.750 -3.321 0.000) 3.405 8.249 ( -0.750 3.321 0.000) 3.405 8.249 ( 0.750 3.321 0.000) 3.405 ======================= Grid point 105 (33/64) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.281 ( 0.000 0.000 13.075) 13.075 0.350 ( 0.000 0.000 15.270) 15.270 0.492 ( 0.000 0.000 19.399) 19.399 0.572 ( 0.000 0.000 -9.847) 9.847 0.647 ( 0.000 0.000 -11.763) 11.763 0.941 ( 0.000 0.000 -17.726) 17.726 0.980 ( 0.000 0.000 4.141) 4.141 1.045 ( 0.000 0.000 -1.945) 1.945 1.122 ( 0.000 0.000 0.024) 0.024 1.123 ( 0.000 0.000 -0.105) 0.105 1.232 ( 0.000 0.000 9.577) 9.577 1.392 ( 0.000 0.000 -4.029) 4.029 1.626 ( 0.000 0.000 7.727) 7.727 1.701 ( 0.000 0.000 0.551) 0.551 1.750 ( 0.000 0.000 -2.965) 2.965 1.761 ( 0.000 0.000 -1.514) 1.514 1.902 ( 0.000 0.000 -1.697) 1.697 1.946 ( 0.000 0.000 -4.389) 4.389 2.108 ( 0.000 0.000 0.272) 0.272 2.111 ( 0.000 0.000 0.005) 0.005 2.298 ( 0.000 0.000 9.482) 9.482 2.480 ( 0.000 0.000 -6.399) 6.399 2.722 ( 0.000 0.000 5.153) 5.153 2.856 ( 0.000 0.000 -6.306) 6.306 2.924 ( 0.000 0.000 2.951) 2.951 2.926 ( 0.000 0.000 0.318) 0.318 2.939 ( 0.000 0.000 -0.871) 0.871 2.980 ( 0.000 0.000 -1.476) 1.476 3.131 ( 0.000 0.000 1.421) 1.421 3.158 ( 0.000 0.000 -0.890) 0.890 3.383 ( 0.000 0.000 0.313) 0.313 3.386 ( 0.000 0.000 -0.024) 0.024 3.616 ( 0.000 0.000 3.024) 3.024 3.654 ( 0.000 0.000 -0.556) 0.556 3.689 ( 0.000 0.000 2.027) 2.027 3.782 ( 0.000 0.000 -5.663) 5.663 3.861 ( 0.000 0.000 0.593) 0.593 3.877 ( 0.000 0.000 -0.765) 0.765 3.966 ( 0.000 0.000 2.084) 2.084 3.992 ( 0.000 0.000 -0.481) 0.481 4.116 ( 0.000 0.000 0.310) 0.310 4.122 ( 0.000 0.000 -0.209) 0.209 4.533 ( 0.000 0.000 1.325) 1.325 4.563 ( 0.000 0.000 -1.238) 1.238 4.867 ( 0.000 0.000 0.070) 0.070 4.867 ( 0.000 0.000 0.009) 0.009 5.438 ( 0.000 0.000 1.788) 1.788 5.481 ( 0.000 0.000 -1.801) 1.801 6.652 ( 0.000 0.000 0.323) 0.323 6.661 ( 0.000 0.000 -0.406) 0.406 6.991 ( 0.000 0.000 0.935) 0.935 7.012 ( 0.000 0.000 -0.844) 0.844 7.098 ( 0.000 0.000 -0.010) 0.010 7.098 ( 0.000 0.000 -0.009) 0.009 7.499 ( 0.000 0.000 0.782) 0.782 7.517 ( 0.000 0.000 -0.762) 0.762 8.739 ( 0.000 0.000 0.466) 0.466 8.750 ( 0.000 0.000 -0.485) 0.485 9.203 ( 0.000 0.000 1.183) 1.183 9.231 ( 0.000 0.000 -1.176) 1.176 ======================= Grid point 106 (34/64) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.298 ( 7.197 0.000 8.988) 11.514 0.483 ( 11.026 0.000 10.016) 14.896 0.550 ( 1.350 0.000 -10.053) 10.143 0.707 ( 5.304 0.000 -9.552) 10.926 0.726 ( 15.470 0.000 12.627) 19.969 0.991 ( 0.756 0.000 3.370) 3.454 1.010 ( 4.726 0.000 -8.085) 9.365 1.041 ( -0.577 0.000 -1.392) 1.507 1.114 ( -0.532 0.000 0.299) 0.610 1.124 ( 0.205 0.000 -0.516) 0.555 1.241 ( 0.014 0.000 4.674) 4.674 1.372 ( -3.127 0.000 -5.780) 6.572 1.570 ( -7.812 0.000 4.795) 9.166 1.642 ( -5.356 0.000 -1.262) 5.502 1.735 ( 1.651 0.000 0.761) 1.818 1.762 ( 2.935 0.000 -3.779) 4.784 1.989 ( 4.395 0.000 -0.710) 4.452 2.022 ( 7.927 0.000 -3.528) 8.677 2.085 ( -2.189 0.000 0.170) 2.196 2.087 ( -2.281 0.000 0.035) 2.282 2.286 ( -1.290 0.000 4.776) 4.947 2.367 ( -7.222 0.000 -1.801) 7.444 2.767 ( 0.768 0.000 1.625) 1.798 2.852 ( -1.061 0.000 -4.592) 4.713 2.925 ( -0.041 0.000 0.485) 0.486 2.940 ( 0.010 0.000 -0.816) 0.816 2.977 ( 3.072 0.000 2.065) 3.701 3.003 ( 1.740 0.000 -0.145) 1.746 3.142 ( 0.951 0.000 0.971) 1.359 3.161 ( 0.289 0.000 -0.662) 0.722 3.350 ( -3.332 0.000 0.666) 3.398 3.367 ( -1.836 0.000 -0.749) 1.983 3.585 ( -1.226 0.000 3.354) 3.571 3.645 ( -0.723 0.000 -1.463) 1.632 3.691 ( 0.226 0.000 2.023) 2.035 3.768 ( -1.663 0.000 -4.675) 4.962 3.843 ( -1.485 0.000 0.366) 1.529 3.853 ( -1.948 0.000 -0.454) 2.000 3.952 ( -0.908 0.000 2.382) 2.549 3.988 ( -0.318 0.000 -0.936) 0.989 4.148 ( 2.817 0.000 0.452) 2.853 4.159 ( 3.027 0.000 -0.401) 3.053 4.515 ( -1.518 0.000 0.874) 1.751 4.535 ( -2.353 0.000 -0.787) 2.481 4.911 ( 3.625 0.000 -0.172) 3.629 4.914 ( 3.830 0.000 -0.303) 3.842 5.417 ( -1.943 0.000 1.440) 2.419 5.452 ( -2.727 0.000 -1.461) 3.093 6.660 ( 0.670 0.000 0.260) 0.719 6.666 ( 0.525 0.000 -0.215) 0.568 6.984 ( -0.602 0.000 0.815) 1.013 7.003 ( -0.864 0.000 -0.747) 1.142 7.099 ( 0.057 0.000 0.023) 0.061 7.099 ( 0.079 0.000 -0.007) 0.079 7.498 ( -0.109 0.000 0.670) 0.679 7.514 ( -0.338 0.000 -0.684) 0.763 8.735 ( -0.350 0.000 0.374) 0.512 8.744 ( -0.573 0.000 -0.373) 0.684 9.230 ( 2.061 0.000 0.429) 2.105 9.248 ( 1.475 0.000 -0.871) 1.713 ======================= Grid point 107 (35/64) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 13.170 0.000 0.988) 13.207 0.626 ( 6.343 0.000 -6.700) 9.226 0.705 ( 10.312 0.000 4.568) 11.279 0.818 ( 5.178 0.000 -5.242) 7.369 0.967 ( 2.856 0.000 9.903) 10.307 0.985 ( -1.693 0.000 1.880) 2.530 1.013 ( -2.453 0.000 -0.721) 2.557 1.094 ( 5.981 0.000 -1.779) 6.240 1.121 ( 1.370 0.000 0.571) 1.485 1.136 ( 0.894 0.000 -0.691) 1.130 1.136 ( -8.948 0.000 3.871) 9.749 1.309 ( -4.660 0.000 -10.451) 11.443 1.469 ( 0.515 0.000 7.283) 7.302 1.608 ( 3.181 0.000 -2.911) 4.312 1.748 ( -0.948 0.000 -0.105) 0.953 1.820 ( 1.305 0.000 -5.065) 5.230 2.034 ( -2.524 0.000 0.086) 2.526 2.035 ( -2.509 0.000 -0.031) 2.509 2.072 ( 4.117 0.000 4.428) 6.046 2.170 ( 5.612 0.000 -4.858) 7.423 2.217 ( -5.947 0.000 3.131) 6.721 2.271 ( -1.838 0.000 -1.571) 2.418 2.757 ( -0.878 0.000 1.870) 2.066 2.807 ( -2.983 0.000 -1.357) 3.277 2.926 ( 0.214 0.000 0.464) 0.511 2.938 ( -0.219 0.000 -0.517) 0.562 3.008 ( 0.722 0.000 0.981) 1.218 3.026 ( 0.166 0.000 -0.259) 0.308 3.161 ( 0.863 0.000 0.307) 0.916 3.168 ( 0.362 0.000 -0.264) 0.449 3.279 ( -3.015 0.000 1.166) 3.233 3.307 ( -3.598 0.000 -1.143) 3.775 3.599 ( 2.188 0.000 2.418) 3.261 3.645 ( 0.652 0.000 -1.119) 1.295 3.685 ( -0.835 0.000 0.474) 0.960 3.719 ( -2.939 0.000 -2.162) 3.649 3.816 ( -1.130 0.000 0.106) 1.135 3.818 ( -1.360 0.000 -0.121) 1.366 3.946 ( 0.397 0.000 1.669) 1.715 3.980 ( -0.582 0.000 -1.175) 1.311 4.206 ( 2.578 0.000 0.403) 2.609 4.216 ( 2.274 0.000 -0.388) 2.307 4.485 ( -1.308 0.000 0.271) 1.336 4.491 ( -1.812 0.000 -0.221) 1.826 4.981 ( 3.139 0.000 0.232) 3.147 4.989 ( 3.124 0.000 -0.394) 3.149 5.373 ( -2.150 0.000 0.647) 2.245 5.389 ( -3.116 0.000 -0.708) 3.195 6.675 ( 0.771 0.000 0.141) 0.784 6.679 ( 0.620 0.000 -0.145) 0.636 6.972 ( -0.530 0.000 0.469) 0.708 6.983 ( -1.026 0.000 -0.459) 1.124 7.100 ( 0.074 0.000 0.067) 0.100 7.101 ( 0.061 0.000 0.024) 0.065 7.496 ( -0.011 0.000 0.359) 0.359 7.506 ( -0.442 0.000 -0.443) 0.626 8.728 ( -0.255 0.000 0.202) 0.325 8.733 ( -0.490 0.000 -0.147) 0.511 9.268 ( 1.631 0.000 0.236) 1.648 9.277 ( 1.223 0.000 -0.478) 1.314 ======================= Grid point 108 (36/64) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -2.319 0.000 -2.103) 3.130 0.719 ( 2.319 0.000 -2.103) 3.130 0.856 ( -3.740 0.000 0.055) 3.741 0.856 ( 3.740 0.000 0.055) 3.741 0.951 ( -3.715 0.000 5.303) 6.475 0.951 ( 3.715 0.000 5.303) 6.475 0.961 ( -1.532 0.000 0.090) 1.535 0.961 ( 1.532 0.000 0.090) 1.535 1.144 ( -0.424 0.000 -0.102) 0.436 1.144 ( 0.424 0.000 -0.102) 0.436 1.217 ( -4.397 0.000 -5.814) 7.289 1.217 ( 4.397 0.000 -5.814) 7.289 1.586 ( -7.722 0.000 7.717) 10.917 1.586 ( 7.722 0.000 7.717) 10.917 1.782 ( -4.566 0.000 -8.319) 9.490 1.782 ( 4.566 0.000 -8.319) 9.490 2.006 ( -0.079 0.000 -0.016) 0.080 2.006 ( 0.079 0.000 -0.016) 0.080 2.133 ( -2.475 0.000 5.651) 6.170 2.133 ( 2.475 0.000 5.651) 6.170 2.238 ( -1.798 0.000 -3.872) 4.270 2.238 ( 1.798 0.000 -3.872) 4.270 2.760 ( -1.383 0.000 1.039) 1.730 2.760 ( 1.383 0.000 1.039) 1.730 2.932 ( -0.343 0.000 0.016) 0.344 2.932 ( 0.343 0.000 0.016) 0.344 3.018 ( -0.553 0.000 -0.357) 0.658 3.018 ( 0.553 0.000 -0.357) 0.658 3.171 ( -0.133 0.000 -0.015) 0.134 3.171 ( 0.133 0.000 -0.015) 0.134 3.257 ( -0.939 0.000 0.050) 0.940 3.257 ( 0.939 0.000 0.050) 0.940 3.647 ( -1.946 0.000 0.872) 2.132 3.647 ( 1.946 0.000 0.872) 2.132 3.673 ( -1.070 0.000 -0.746) 1.305 3.673 ( 1.070 0.000 -0.746) 1.305 3.804 ( -0.045 0.000 0.002) 0.045 3.804 ( 0.045 0.000 0.002) 0.045 3.963 ( -1.049 0.000 -0.078) 1.052 3.963 ( 1.049 0.000 -0.078) 1.052 4.236 ( -0.287 0.000 0.000) 0.287 4.236 ( 0.287 0.000 0.000) 0.287 4.471 ( -0.091 0.000 0.012) 0.092 4.471 ( 0.091 0.000 0.012) 0.092 5.019 ( -0.325 0.000 0.012) 0.325 5.019 ( 0.325 0.000 0.012) 0.325 5.351 ( -0.365 0.000 -0.050) 0.368 5.351 ( 0.365 0.000 -0.050) 0.368 6.685 ( -0.098 0.000 -0.009) 0.098 6.685 ( 0.098 0.000 -0.009) 0.098 6.969 ( -0.301 0.000 -0.013) 0.301 6.969 ( 0.301 0.000 -0.013) 0.301 7.101 ( -0.021 0.000 0.066) 0.069 7.101 ( 0.021 0.000 0.066) 0.069 7.498 ( -0.260 0.000 -0.061) 0.267 7.498 ( 0.260 0.000 -0.061) 0.267 8.727 ( -0.099 0.000 0.043) 0.108 8.727 ( 0.099 0.000 0.043) 0.108 9.288 ( -0.249 0.000 -0.078) 0.260 9.288 ( 0.249 0.000 -0.078) 0.260 ======================= Grid point 112 (37/64) ======================= q-point: ( 0.00 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.328 ( 0.000 4.798 10.086) 11.169 0.341 ( 0.000 8.217 9.522) 12.578 0.591 ( 0.000 3.318 -10.076) 10.609 0.632 ( 0.000 -2.063 -13.146) 13.307 0.836 ( 0.000 22.513 12.982) 25.988 1.037 ( 0.000 3.260 3.396) 4.707 1.098 ( 0.000 3.493 -1.275) 3.718 1.115 ( 0.000 13.169 -9.964) 16.514 1.235 ( 0.000 1.922 7.832) 8.064 1.280 ( 0.000 17.030 1.050) 17.063 1.341 ( 0.000 16.363 -3.078) 16.650 1.388 ( 0.000 0.264 -3.868) 3.877 1.661 ( 0.000 4.290 6.838) 8.072 1.676 ( 0.000 -3.965 1.134) 4.124 1.719 ( 0.000 -2.392 -3.834) 4.519 1.751 ( 0.000 4.395 0.440) 4.417 1.885 ( 0.000 -0.721 -1.412) 1.585 1.934 ( 0.000 -0.377 -4.035) 4.053 2.175 ( 0.000 0.983 2.479) 2.667 2.199 ( 0.000 6.038 -0.238) 6.042 2.305 ( 0.000 6.161 5.014) 7.944 2.404 ( 0.000 -1.439 -2.736) 3.092 2.726 ( 0.000 0.832 4.117) 4.200 2.831 ( 0.000 -0.729 -4.740) 4.796 2.890 ( 0.000 -1.728 1.976) 2.625 2.923 ( 0.000 -1.481 -0.764) 1.666 3.024 ( 0.000 6.842 0.366) 6.852 3.042 ( 0.000 7.189 -1.029) 7.262 3.230 ( 0.000 9.392 1.119) 9.459 3.251 ( 0.000 8.804 -0.627) 8.826 3.374 ( 0.000 -0.887 0.163) 0.902 3.378 ( 0.000 -0.304 -0.128) 0.330 3.577 ( 0.000 -3.422 3.287) 4.746 3.630 ( 0.000 -2.333 -1.088) 2.575 3.658 ( 0.000 -1.519 1.898) 2.431 3.732 ( 0.000 -3.698 -4.634) 5.929 3.901 ( 0.000 2.036 1.303) 2.417 3.917 ( 0.000 3.438 -0.426) 3.464 3.947 ( 0.000 0.892 1.167) 1.469 3.973 ( 0.000 -1.024 -0.980) 1.418 4.199 ( 0.000 6.194 0.750) 6.239 4.217 ( 0.000 7.227 -0.735) 7.264 4.513 ( 0.000 -1.821 1.052) 2.103 4.538 ( 0.000 -2.402 -1.027) 2.612 4.860 ( 0.000 -0.707 0.146) 0.722 4.863 ( 0.000 -0.494 -0.097) 0.503 5.423 ( 0.000 -1.450 1.639) 2.188 5.463 ( 0.000 -1.807 -1.653) 2.449 6.679 ( 0.000 2.718 0.168) 2.723 6.683 ( 0.000 2.489 -0.146) 2.493 6.980 ( 0.000 -1.039 0.942) 1.403 7.001 ( 0.000 -0.983 -0.853) 1.301 7.155 ( 0.000 4.835 0.807) 4.902 7.186 ( 0.000 5.154 -2.053) 5.547 7.531 ( 0.000 3.101 0.780) 3.198 7.548 ( 0.000 3.033 -0.704) 3.114 8.736 ( 0.000 -0.389 0.611) 0.725 8.751 ( 0.000 -0.067 -0.624) 0.627 9.132 ( 0.000 -7.054 0.750) 7.094 9.149 ( 0.000 -8.005 -0.695) 8.035 ======================= Grid point 113 (38/64) ======================= q-point: ( 0.17 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.371 ( 5.874 7.216 8.702) 12.740 0.461 ( 11.584 2.273 8.451) 14.518 0.609 ( 1.977 3.255 -10.352) 11.030 0.702 ( 6.692 -1.357 -9.998) 12.107 0.928 ( 6.134 14.687 7.618) 17.646 1.042 ( -1.302 4.148 -0.367) 4.363 1.067 ( 1.314 5.122 2.603) 5.894 1.125 ( -1.259 6.750 -0.006) 6.866 1.267 ( 0.059 5.563 0.424) 5.580 1.295 ( 1.747 17.263 -0.890) 17.374 1.321 ( 0.718 12.811 0.799) 12.856 1.390 ( -1.556 5.375 -4.332) 7.076 1.558 ( -7.936 -0.800 2.668) 8.411 1.622 ( -4.848 -0.812 -3.065) 5.793 1.709 ( 2.050 0.296 4.852) 5.276 1.788 ( 2.378 2.864 -2.960) 4.756 1.975 ( 3.895 -0.550 -0.782) 4.011 1.987 ( 6.107 -2.207 -1.873) 6.759 2.168 ( -0.327 2.022 0.376) 2.083 2.173 ( -2.403 4.944 -0.028) 5.497 2.298 ( -0.833 6.169 2.679) 6.777 2.350 ( -4.407 1.862 -1.629) 5.054 2.742 ( 0.762 -0.625 3.320) 3.463 2.823 ( -0.878 -0.946 -3.118) 3.374 2.910 ( 1.287 -2.201 1.000) 2.738 2.926 ( 0.146 -1.383 -0.241) 1.412 3.034 ( 0.991 6.278 0.512) 6.376 3.054 ( 1.042 6.232 -0.864) 6.377 3.239 ( 0.761 9.103 0.711) 9.162 3.251 ( 0.036 8.436 -0.283) 8.441 3.343 ( -2.879 -0.312 0.589) 2.956 3.359 ( -2.049 -0.469 -0.801) 2.249 3.564 ( -0.247 -1.900 3.343) 3.853 3.627 ( -0.155 -1.590 -1.763) 2.379 3.667 ( 0.488 -1.926 1.588) 2.544 3.725 ( -0.963 -3.303 -3.383) 4.825 3.892 ( -0.447 3.269 0.774) 3.389 3.906 ( -0.959 4.547 -0.627) 4.689 3.951 ( -0.041 1.134 1.345) 1.759 3.975 ( 0.101 -0.778 -0.797) 1.118 4.202 ( 0.504 4.512 0.712) 4.596 4.218 ( 0.330 5.135 -0.636) 5.185 4.506 ( -0.561 -0.771 0.703) 1.185 4.522 ( -1.264 -1.194 -0.652) 1.857 4.893 ( 2.686 -1.572 0.064) 3.113 4.896 ( 3.048 -1.744 -0.130) 3.514 5.404 ( -1.813 -1.301 1.328) 2.597 5.436 ( -2.499 -1.560 -1.357) 3.244 6.686 ( 0.654 2.689 0.143) 2.771 6.690 ( 0.612 2.497 -0.146) 2.575 6.974 ( -0.544 -0.997 0.843) 1.415 6.993 ( -0.780 -0.921 -0.773) 1.434 7.154 ( -0.092 4.820 0.637) 4.862 7.175 ( -0.831 5.434 -1.256) 5.639 7.532 ( 0.134 3.393 0.669) 3.461 7.547 ( -0.079 3.324 -0.637) 3.386 8.732 ( -0.331 -0.373 0.500) 0.706 8.744 ( -0.597 -0.101 -0.490) 0.779 9.153 ( 1.866 -7.355 0.520) 7.606 9.167 ( 1.564 -7.951 -0.592) 8.125 ======================= Grid point 114 (39/64) ======================= q-point: ( 0.33 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 12.345 4.633 2.162) 13.361 0.675 ( 6.902 5.365 -5.235) 10.190 0.733 ( 12.365 -1.479 4.564) 13.263 0.847 ( 6.715 0.706 -3.897) 7.796 0.965 ( -2.066 3.241 3.543) 5.227 1.021 ( -1.198 0.988 -1.570) 2.208 1.080 ( -1.993 6.776 2.861) 7.620 1.127 ( 2.013 4.989 0.276) 5.387 1.162 ( -8.947 4.375 1.655) 10.096 1.279 ( -6.284 1.903 -5.990) 8.888 1.339 ( 0.940 16.840 0.576) 16.876 1.371 ( 0.365 18.721 -1.739) 18.805 1.474 ( 1.866 1.508 6.665) 7.084 1.606 ( 1.512 1.498 -1.888) 2.845 1.725 ( 0.503 -1.088 0.668) 1.373 1.820 ( -0.031 0.511 -5.556) 5.580 2.036 ( 2.491 -2.005 2.916) 4.328 2.075 ( 1.485 -0.687 -0.711) 1.784 2.126 ( -1.372 1.938 2.310) 3.313 2.175 ( 0.105 -0.119 -1.513) 1.522 2.259 ( -2.026 9.656 -0.205) 9.868 2.290 ( -1.192 6.104 -1.836) 6.485 2.747 ( 0.096 -0.060 2.560) 2.562 2.794 ( -1.888 -0.229 -0.989) 2.144 2.925 ( 0.228 -1.528 0.185) 1.556 2.926 ( -0.086 -0.849 0.122) 0.862 3.056 ( 1.002 5.434 0.076) 5.526 3.071 ( 0.445 5.180 -0.770) 5.256 3.250 ( 0.044 6.713 0.481) 6.730 3.255 ( 0.444 8.552 0.124) 8.565 3.284 ( -2.332 2.105 0.587) 3.196 3.303 ( -3.160 -0.026 -0.870) 3.277 3.585 ( 2.153 -1.198 2.411) 3.447 3.632 ( 0.673 -1.187 -1.339) 1.912 3.665 ( -0.728 -1.783 0.505) 1.991 3.691 ( -2.264 -2.260 -1.422) 3.501 3.884 ( -0.554 5.934 -0.173) 5.962 3.887 ( -0.859 5.708 -0.495) 5.793 3.948 ( 0.212 0.891 1.458) 1.721 3.973 ( -0.344 -0.292 -0.777) 0.899 4.220 ( 1.116 1.424 0.482) 1.873 4.231 ( 0.692 1.567 -0.421) 1.764 4.497 ( -0.331 1.098 0.197) 1.164 4.501 ( -0.736 0.936 -0.171) 1.204 4.948 ( 2.502 -3.166 0.294) 4.046 4.955 ( 2.446 -3.351 -0.292) 4.159 5.363 ( -1.930 -0.906 0.620) 2.220 5.379 ( -2.811 -0.968 -0.692) 3.053 6.701 ( 0.728 2.608 0.082) 2.709 6.703 ( 0.631 2.485 -0.104) 2.566 6.962 ( -0.528 -0.953 0.500) 1.199 6.974 ( -1.044 -0.880 -0.491) 1.451 7.154 ( 0.102 4.919 0.333) 4.931 7.162 ( -0.420 5.391 -0.385) 5.421 7.536 ( 0.230 3.937 0.357) 3.960 7.545 ( -0.185 3.893 -0.415) 3.920 8.726 ( -0.203 -0.301 0.273) 0.454 8.732 ( -0.515 -0.144 -0.218) 0.578 9.191 ( 1.658 -7.542 0.246) 7.726 9.198 ( 1.317 -7.809 -0.361) 7.927 ======================= Grid point 115 (40/64) ======================= q-point: (-0.50 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( -2.782 4.143 -1.492) 5.208 0.763 ( 2.782 4.143 -1.492) 5.208 0.910 ( -1.432 1.927 1.923) 3.076 0.910 ( 1.432 1.927 1.923) 3.076 0.948 ( -6.986 0.595 1.588) 7.189 0.948 ( 6.986 0.595 1.588) 7.189 1.034 ( -1.156 6.153 1.340) 6.402 1.034 ( 1.156 6.153 1.340) 6.402 1.172 ( -3.233 -0.614 -4.805) 5.824 1.172 ( 3.233 -0.614 -4.805) 5.824 1.361 ( -0.873 18.746 -0.692) 18.779 1.361 ( 0.873 18.746 -0.692) 18.779 1.566 ( -4.886 0.030 6.655) 8.256 1.566 ( 4.886 0.030 6.655) 8.256 1.778 ( -3.603 0.486 -7.353) 8.202 1.778 ( 3.603 0.486 -7.353) 8.203 2.069 ( -1.179 -1.572 2.472) 3.158 2.069 ( 1.179 -1.572 2.472) 3.158 2.139 ( -2.127 2.212 2.569) 4.002 2.139 ( 2.127 2.212 2.569) 4.002 2.268 ( -1.298 7.701 -3.245) 8.457 2.268 ( 1.298 7.701 -3.245) 8.457 2.760 ( -1.334 0.603 1.184) 1.883 2.760 ( 1.334 0.603 1.184) 1.883 2.925 ( -0.044 -0.864 0.025) 0.865 2.925 ( 0.044 -0.864 0.025) 0.865 3.070 ( -0.434 5.251 -0.675) 5.312 3.070 ( 0.434 5.251 -0.675) 5.312 3.255 ( -0.893 4.032 0.524) 4.163 3.255 ( 0.893 4.032 0.524) 4.163 3.264 ( -0.219 4.898 -0.277) 4.910 3.264 ( 0.219 4.898 -0.277) 4.910 3.634 ( -2.339 -1.322 0.892) 2.831 3.634 ( 2.339 -1.322 0.892) 2.831 3.653 ( -1.206 -1.658 -0.668) 2.156 3.653 ( 1.206 -1.658 -0.668) 2.156 3.877 ( -0.054 6.511 -0.337) 6.520 3.877 ( 0.054 6.511 -0.337) 6.520 3.961 ( -0.839 0.210 0.152) 0.878 3.961 ( 0.839 0.210 0.152) 0.878 4.236 ( -0.308 0.210 0.018) 0.373 4.236 ( 0.308 0.210 0.018) 0.373 4.494 ( -0.063 1.963 0.002) 1.964 4.494 ( 0.063 1.963 0.002) 1.964 4.978 ( -0.272 -4.011 0.044) 4.021 4.978 ( 0.272 -4.011 0.044) 4.021 5.345 ( -0.370 -0.611 -0.050) 0.716 5.345 ( 0.370 -0.611 -0.050) 0.716 6.710 ( -0.062 2.521 -0.007) 2.522 6.710 ( 0.062 2.521 -0.007) 2.522 6.959 ( -0.325 -0.928 -0.017) 0.984 6.959 ( 0.325 -0.928 -0.017) 0.984 7.157 ( -0.191 5.162 0.044) 5.166 7.157 ( 0.191 5.162 0.044) 5.166 7.540 ( -0.249 4.184 -0.051) 4.192 7.540 ( 0.249 4.184 -0.051) 4.192 8.725 ( -0.145 -0.202 0.039) 0.251 8.725 ( 0.145 -0.202 0.039) 0.251 9.210 ( -0.199 -7.648 -0.054) 7.651 9.210 ( 0.199 -7.648 -0.054) 7.651 ======================= Grid point 119 (41/64) ======================= q-point: ( 0.00 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 0.000 12.475 0.881) 12.506 0.586 ( 0.000 13.005 1.890) 13.142 0.635 ( 0.000 6.624 -6.179) 9.058 0.737 ( 0.000 11.178 -7.149) 13.268 1.062 ( 0.000 0.217 6.546) 6.550 1.153 ( 0.000 2.462 -0.868) 2.610 1.205 ( 0.000 13.524 6.828) 15.150 1.306 ( 0.000 6.903 5.896) 9.078 1.359 ( 0.000 9.031 -6.631) 11.204 1.423 ( 0.000 5.663 -3.096) 6.454 1.593 ( 0.000 8.764 4.347) 9.783 1.628 ( 0.000 0.882 0.298) 0.931 1.677 ( 0.000 8.793 -2.791) 9.225 1.681 ( 0.000 -1.076 -4.637) 4.760 1.878 ( 0.000 18.040 2.782) 18.254 1.912 ( 0.000 13.681 0.760) 13.702 1.937 ( 0.000 10.302 -0.606) 10.320 1.958 ( 0.000 3.570 -0.656) 3.630 2.137 ( 0.000 0.034 2.207) 2.207 2.197 ( 0.000 -4.472 -2.459) 5.103 2.528 ( 0.000 10.737 0.453) 10.746 2.536 ( 0.000 13.650 -0.188) 13.651 2.771 ( 0.000 4.184 2.520) 4.885 2.842 ( 0.000 2.333 -3.455) 4.169 2.864 ( 0.000 -0.850 1.878) 2.061 2.900 ( 0.000 -0.758 -1.143) 1.371 3.185 ( 0.000 9.022 1.022) 9.080 3.210 ( 0.000 9.270 -0.906) 9.314 3.362 ( 0.000 0.710 0.226) 0.745 3.375 ( 0.000 0.546 -0.860) 1.019 3.463 ( 0.000 12.797 0.521) 12.808 3.469 ( 0.000 11.597 -0.044) 11.597 3.510 ( 0.000 -2.757 2.727) 3.878 3.569 ( 0.000 -3.507 -2.130) 4.103 3.635 ( 0.000 -0.640 1.087) 1.261 3.664 ( 0.000 -3.039 -1.578) 3.425 3.914 ( 0.000 0.656 1.251) 1.412 3.940 ( 0.000 -0.876 -0.907) 1.261 4.024 ( 0.000 6.049 0.341) 6.058 4.033 ( 0.000 6.457 -0.394) 6.469 4.313 ( 0.000 4.215 1.632) 4.520 4.350 ( 0.000 5.137 -1.440) 5.335 4.477 ( 0.000 -0.911 0.313) 0.964 4.484 ( 0.000 -2.129 -0.328) 2.154 4.838 ( 0.000 -1.477 0.371) 1.522 4.848 ( 0.000 -1.053 -0.390) 1.123 5.382 ( 0.000 -2.801 1.240) 3.063 5.412 ( 0.000 -3.409 -1.247) 3.630 6.753 ( 0.000 4.476 0.005) 4.476 6.754 ( 0.000 4.787 -0.079) 4.787 6.953 ( 0.000 -1.587 1.039) 1.897 6.977 ( 0.000 -1.464 -0.929) 1.734 7.261 ( 0.000 5.886 1.028) 5.975 7.289 ( 0.000 5.711 -1.298) 5.857 7.614 ( 0.000 5.230 0.671) 5.273 7.628 ( 0.000 5.017 -0.579) 5.051 8.720 ( 0.000 -1.320 0.911) 1.604 8.742 ( 0.000 -0.960 -0.932) 1.338 8.936 ( 0.000 -13.380 0.297) 13.383 8.942 ( 0.000 -11.891 -0.281) 11.894 ======================= Grid point 120 (42/64) ======================= q-point: ( 0.17 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 2.138 9.790 4.446) 10.962 0.627 ( 4.132 13.466 3.799) 14.589 0.682 ( 5.606 2.705 -8.081) 10.201 0.761 ( 3.311 11.205 -6.663) 13.450 1.057 ( 0.016 1.434 4.602) 4.820 1.119 ( -2.813 3.344 -0.015) 4.370 1.238 ( 0.101 7.949 2.859) 8.448 1.293 ( -0.012 11.511 2.075) 11.696 1.392 ( -0.281 2.518 -2.472) 3.539 1.398 ( -1.303 8.246 -0.733) 8.381 1.534 ( -5.475 2.454 2.665) 6.565 1.597 ( -2.903 3.662 -0.947) 4.769 1.666 ( 2.305 4.342 -0.857) 4.990 1.712 ( 2.984 10.238 -2.858) 11.040 1.863 ( -1.570 15.715 3.970) 16.284 1.917 ( -0.216 15.491 -1.127) 15.533 1.984 ( 2.551 5.049 0.282) 5.664 2.000 ( 4.096 4.039 -0.769) 5.804 2.145 ( 0.395 0.362 0.142) 0.555 2.160 ( -2.759 -3.131 -1.048) 4.303 2.520 ( -0.539 11.737 -0.017) 11.749 2.529 ( -0.587 13.564 -0.639) 13.592 2.777 ( 0.604 4.476 2.640) 5.232 2.836 ( -0.380 2.861 -2.051) 3.541 2.876 ( 0.953 -1.106 1.063) 1.805 2.901 ( 0.143 -0.872 -0.807) 1.197 3.187 ( 0.193 8.516 0.761) 8.552 3.211 ( 0.030 8.892 -0.987) 8.947 3.335 ( -2.226 1.297 0.704) 2.671 3.356 ( -1.840 0.757 -1.008) 2.231 3.458 ( 0.093 10.118 0.732) 10.145 3.471 ( 0.184 11.172 -0.412) 11.181 3.534 ( 1.747 1.062 2.463) 3.201 3.587 ( 1.291 -1.884 -1.922) 2.985 3.632 ( -0.201 -1.275 1.057) 1.669 3.661 ( -0.356 -2.962 -1.493) 3.336 3.918 ( 0.347 0.514 1.009) 1.184 3.942 ( 0.133 -0.875 -0.980) 1.320 4.037 ( 1.151 6.730 0.183) 6.830 4.040 ( 0.778 7.006 -0.032) 7.049 4.292 ( -1.821 3.896 1.326) 4.500 4.322 ( -2.452 4.572 -1.161) 5.317 4.491 ( 1.262 -0.353 0.180) 1.322 4.495 ( 1.011 -1.105 -0.189) 1.509 4.849 ( 0.928 -2.890 0.207) 3.042 4.855 ( 0.609 -2.348 -0.216) 2.435 5.368 ( -1.294 -2.384 1.033) 2.902 5.393 ( -1.748 -2.846 -1.060) 3.504 6.759 ( 0.538 4.415 0.016) 4.448 6.760 ( 0.555 4.710 -0.082) 4.743 6.948 ( -0.496 -1.570 0.942) 1.898 6.970 ( -0.723 -1.445 -0.855) 1.828 7.263 ( 0.221 6.174 0.900) 6.243 7.287 ( -0.185 6.135 -1.068) 6.230 7.623 ( 0.819 5.689 0.576) 5.777 7.636 ( 0.639 5.508 -0.522) 5.570 8.717 ( -0.285 -1.328 0.746) 1.549 8.734 ( -0.669 -1.085 -0.728) 1.468 8.955 ( 1.736 -13.174 0.187) 13.290 8.960 ( 1.575 -11.997 -0.218) 12.102 ======================= Grid point 121 (43/64) ======================= q-point: ( 0.33 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 8.254 1.791 4.171) 9.420 0.721 ( 4.718 1.566 -2.195) 5.434 0.826 ( 8.721 9.651 0.049) 13.008 0.891 ( 8.318 8.183 -4.052) 12.352 1.049 ( -1.912 4.384 1.364) 4.974 1.058 ( -3.098 2.965 1.076) 4.421 1.207 ( -2.029 6.184 1.219) 6.622 1.254 ( -4.462 7.533 -0.929) 8.804 1.284 ( -6.455 6.369 0.081) 9.069 1.334 ( -7.373 5.076 -3.095) 9.471 1.509 ( 3.404 4.340 5.226) 7.598 1.593 ( 2.315 5.400 -1.064) 5.971 1.696 ( -1.424 2.447 0.848) 2.955 1.762 ( -0.729 4.960 -2.888) 5.786 1.857 ( 2.945 16.620 1.739) 16.968 1.902 ( -0.028 17.709 -1.343) 17.760 2.006 ( -0.865 0.144 1.635) 1.855 2.041 ( -0.655 1.216 -1.857) 2.314 2.130 ( 1.292 2.834 1.728) 3.562 2.163 ( 0.584 1.255 -1.161) 1.807 2.516 ( 0.135 13.363 -0.817) 13.389 2.521 ( -0.131 13.627 -1.219) 13.682 2.793 ( 0.938 5.345 2.508) 5.978 2.828 ( -0.569 4.371 -0.243) 4.415 2.894 ( 0.801 -1.211 0.435) 1.516 2.905 ( 0.178 -0.882 -0.353) 0.967 3.193 ( 0.355 7.427 -0.132) 7.436 3.209 ( -0.226 8.001 -1.266) 8.103 3.295 ( -1.472 2.608 1.070) 3.180 3.314 ( -2.067 1.833 -0.505) 2.809 3.467 ( 0.640 11.171 0.402) 11.197 3.475 ( 0.169 12.048 -0.214) 12.051 3.569 ( 1.816 0.760 1.759) 2.641 3.606 ( 0.645 -0.871 -1.379) 1.754 3.627 ( -0.389 -1.782 0.589) 1.917 3.645 ( -1.348 -2.224 -0.807) 2.723 3.926 ( 0.402 0.125 0.419) 0.594 3.941 ( -0.217 -0.648 -0.862) 1.100 4.058 ( 0.916 8.899 0.332) 8.953 4.062 ( 0.924 8.481 0.009) 8.531 4.259 ( -1.173 2.419 0.698) 2.778 4.274 ( -1.945 2.763 -0.593) 3.430 4.517 ( 1.182 0.791 0.024) 1.422 4.518 ( 1.090 0.615 -0.029) 1.252 4.866 ( 0.608 -5.331 0.035) 5.366 4.867 ( 0.540 -5.123 0.015) 5.151 5.340 ( -1.258 -1.463 0.530) 2.001 5.353 ( -1.929 -1.641 -0.598) 2.602 6.771 ( 0.618 4.336 0.041) 4.380 6.772 ( 0.595 4.555 -0.062) 4.594 6.937 ( -0.490 -1.536 0.579) 1.713 6.951 ( -1.057 -1.421 -0.568) 1.860 7.271 ( 0.516 6.777 0.543) 6.818 7.284 ( -0.110 6.864 -0.538) 6.886 7.640 ( 0.852 6.542 0.317) 6.605 7.648 ( 0.504 6.443 -0.335) 6.471 8.713 ( -0.055 -1.184 0.406) 1.252 8.722 ( -0.515 -1.058 -0.352) 1.228 8.990 ( 1.518 -12.966 0.047) 13.054 8.992 ( 1.397 -12.337 -0.118) 12.416 ======================= Grid point 122 (44/64) ======================= q-point: (-0.50 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( -2.526 -4.033 0.074) 4.760 0.770 ( 2.526 -4.033 0.074) 4.760 0.972 ( -4.171 8.047 1.735) 9.229 0.972 ( 4.171 8.047 1.735) 9.229 1.011 ( -1.738 7.042 -0.816) 7.299 1.011 ( 1.738 7.042 -0.816) 7.299 1.176 ( -0.343 7.390 1.191) 7.494 1.176 ( 0.343 7.390 1.191) 7.494 1.226 ( -1.317 4.661 -3.183) 5.796 1.226 ( 1.317 4.661 -3.183) 5.796 1.595 ( -4.585 4.011 4.413) 7.523 1.595 ( 4.585 4.011 4.413) 7.523 1.691 ( -4.412 5.277 -3.500) 7.718 1.691 ( 4.412 5.277 -3.500) 7.718 1.916 ( -1.599 16.369 -0.083) 16.448 1.916 ( 1.599 16.369 -0.083) 16.448 2.003 ( -2.243 -0.765 0.130) 2.373 2.003 ( 2.243 -0.765 0.130) 2.373 2.160 ( -0.997 2.751 0.364) 2.949 2.160 ( 0.997 2.751 0.364) 2.949 2.520 ( -0.125 13.771 -1.217) 13.826 2.520 ( 0.125 13.771 -1.217) 13.826 2.813 ( -0.972 5.581 1.468) 5.853 2.813 ( 0.972 5.581 1.468) 5.853 2.905 ( -0.236 -0.954 -0.027) 0.983 2.905 ( 0.236 -0.954 -0.027) 0.983 3.201 ( -0.516 7.099 -1.164) 7.212 3.201 ( 0.516 7.099 -1.164) 7.212 3.286 ( -0.561 3.091 0.584) 3.196 3.286 ( 0.561 3.091 0.584) 3.196 3.476 ( -0.142 12.605 0.106) 12.607 3.476 ( 0.142 12.605 0.106) 12.607 3.606 ( -1.788 -0.981 0.464) 2.092 3.606 ( 1.788 -0.981 0.464) 2.092 3.620 ( -0.729 -1.503 -0.351) 1.706 3.620 ( 0.729 -1.503 -0.351) 1.706 3.934 ( -0.439 -0.242 -0.324) 0.597 3.934 ( 0.439 -0.242 -0.324) 0.597 4.069 ( -0.158 9.873 0.184) 9.876 4.069 ( 0.158 9.873 0.184) 9.876 4.252 ( -0.395 1.398 0.032) 1.453 4.252 ( 0.395 1.398 0.032) 1.453 4.530 ( -0.012 1.401 -0.001) 1.401 4.530 ( 0.012 1.401 -0.001) 1.401 4.872 ( -0.031 -6.548 0.046) 6.548 4.872 ( 0.031 -6.548 0.046) 6.548 5.329 ( -0.346 -0.967 -0.045) 1.028 5.329 ( 0.346 -0.967 -0.045) 1.028 6.779 ( -0.050 4.407 0.014) 4.407 6.779 ( 0.050 4.407 0.014) 4.407 6.935 ( -0.387 -1.474 -0.026) 1.524 6.935 ( 0.387 -1.474 -0.026) 1.524 7.280 ( -0.336 7.134 0.040) 7.142 7.280 ( 0.336 7.134 0.040) 7.142 7.652 ( -0.211 6.915 -0.027) 6.918 7.652 ( 0.211 6.915 -0.027) 6.918 8.715 ( -0.231 -1.020 0.031) 1.046 8.715 ( 0.231 -1.020 0.031) 1.046 9.007 ( -0.046 -12.719 -0.039) 12.720 9.007 ( 0.046 -12.719 -0.039) 12.720 ======================= Grid point 126 (45/64) ======================= q-point: ( 0.00 0.21 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 0.000 9.611 -1.669) 9.755 0.780 ( 0.000 14.107 -2.875) 14.397 0.902 ( 0.000 10.595 2.153) 10.812 0.965 ( 0.000 10.648 -3.599) 11.240 1.111 ( 0.000 7.634 6.877) 10.274 1.197 ( 0.000 2.696 -0.019) 2.696 1.407 ( 0.000 10.707 -0.566) 10.722 1.457 ( 0.000 4.795 -4.516) 6.587 1.505 ( 0.000 9.813 5.371) 11.187 1.568 ( 0.000 4.826 -0.198) 4.830 1.654 ( 0.000 2.678 -1.857) 3.259 1.670 ( 0.000 1.065 -1.731) 2.033 1.718 ( 0.000 4.585 0.596) 4.624 1.740 ( 0.000 2.398 -0.184) 2.405 1.968 ( 0.000 2.794 4.259) 5.094 2.058 ( 0.000 -1.139 -3.545) 3.723 2.147 ( 0.000 8.217 0.650) 8.242 2.147 ( 0.000 8.775 0.394) 8.784 2.395 ( 0.000 25.137 0.447) 25.140 2.414 ( 0.000 22.764 -1.119) 22.792 2.707 ( 0.000 7.299 2.080) 7.590 2.760 ( 0.000 8.778 -2.398) 9.099 2.862 ( 0.000 1.248 1.693) 2.103 2.895 ( 0.000 0.696 -1.220) 1.405 2.909 ( 0.000 9.350 1.395) 9.453 2.944 ( 0.000 7.515 -1.563) 7.676 3.327 ( 0.000 4.696 1.287) 4.869 3.349 ( 0.000 3.294 0.187) 3.299 3.402 ( 0.000 1.842 -0.366) 1.878 3.420 ( 0.000 4.539 -1.107) 4.672 3.496 ( 0.000 3.360 0.457) 3.391 3.515 ( 0.000 -0.546 -1.258) 1.372 3.577 ( 0.000 -0.689 1.081) 1.282 3.595 ( 0.000 -1.880 -0.459) 1.935 3.715 ( 0.000 10.211 0.705) 10.235 3.727 ( 0.000 9.085 -0.267) 9.089 3.919 ( 0.000 -1.442 0.314) 1.475 3.927 ( 0.000 0.183 -0.369) 0.412 4.176 ( 0.000 9.646 0.480) 9.658 4.187 ( 0.000 9.445 -0.452) 9.456 4.314 ( 0.000 -3.051 1.495) 3.398 4.346 ( 0.000 -3.974 -1.172) 4.143 4.520 ( 0.000 4.223 -0.019) 4.223 4.522 ( 0.000 4.315 -0.152) 4.317 4.803 ( 0.000 -2.032 0.740) 2.162 4.822 ( 0.000 -1.478 -0.835) 1.698 5.316 ( 0.000 -3.944 0.734) 4.012 5.333 ( 0.000 -4.603 -0.690) 4.655 6.848 ( 0.000 5.059 0.266) 5.066 6.856 ( 0.000 5.458 -0.386) 5.471 6.923 ( 0.000 -1.301 1.119) 1.716 6.948 ( 0.000 -1.326 -0.977) 1.647 7.382 ( 0.000 6.528 1.109) 6.621 7.410 ( 0.000 6.668 -1.213) 6.778 7.724 ( 0.000 5.768 0.476) 5.787 7.734 ( 0.000 5.559 -0.390) 5.573 8.649 ( 0.000 -13.347 1.208) 13.401 8.683 ( 0.000 -11.219 -1.727) 11.351 8.685 ( 0.000 -4.448 1.399) 4.663 8.713 ( 0.000 -5.127 -0.910) 5.208 ======================= Grid point 127 (46/64) ======================= q-point: ( 0.17 0.21 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 0.421 11.199 -1.761) 11.345 0.789 ( 0.185 10.597 -3.799) 11.259 0.925 ( 3.734 13.038 3.650) 14.045 1.004 ( 3.796 11.691 -3.509) 12.783 1.105 ( 0.290 5.855 6.923) 9.072 1.184 ( -1.184 3.582 0.256) 3.781 1.390 ( -2.087 9.101 -1.167) 9.410 1.433 ( -2.283 4.332 -3.886) 6.252 1.528 ( -3.045 4.634 1.483) 5.740 1.532 ( -0.387 7.965 1.603) 8.134 1.607 ( -2.315 7.012 1.220) 7.484 1.664 ( -0.386 2.722 -2.323) 3.600 1.728 ( 0.250 1.870 0.290) 1.909 1.752 ( 0.944 0.977 -0.946) 1.655 1.955 ( -1.151 2.794 3.715) 4.789 2.022 ( -3.293 -2.231 -2.116) 4.505 2.166 ( 2.112 9.767 0.643) 10.013 2.181 ( 2.292 7.637 -0.644) 7.999 2.400 ( 0.459 24.723 0.444) 24.732 2.418 ( 0.285 22.149 -0.986) 22.173 2.711 ( 0.447 7.659 1.460) 7.810 2.753 ( -0.480 9.260 -2.163) 9.522 2.869 ( 0.680 0.930 1.418) 1.827 2.897 ( 0.154 0.681 -1.012) 1.230 2.923 ( 1.405 9.794 1.481) 10.005 2.954 ( 0.982 8.294 -1.048) 8.418 3.318 ( -0.788 4.678 1.248) 4.905 3.347 ( -0.278 3.696 -0.472) 3.737 3.384 ( -1.227 2.269 -0.082) 2.581 3.405 ( -1.031 4.326 -1.258) 4.622 3.515 ( 1.804 3.239 1.231) 3.907 3.545 ( 2.162 1.069 -1.377) 2.777 3.584 ( 0.639 -0.963 0.937) 1.488 3.602 ( 0.657 -1.604 -0.596) 1.833 3.724 ( 0.747 10.405 0.579) 10.448 3.733 ( 0.504 9.655 -0.187) 9.670 3.921 ( 0.223 -1.278 0.207) 1.313 3.928 ( 0.046 0.201 -0.310) 0.372 4.190 ( 1.347 8.929 0.339) 9.036 4.197 ( 1.042 8.717 -0.242) 8.783 4.319 ( 0.106 -0.995 1.361) 1.689 4.349 ( -0.100 -1.823 -1.169) 2.167 4.516 ( -0.210 3.205 0.080) 3.213 4.519 ( 0.094 3.173 -0.173) 3.179 4.788 ( -1.430 -3.214 0.657) 3.579 4.805 ( -1.644 -2.626 -0.730) 3.183 5.312 ( -0.299 -3.288 0.634) 3.362 5.327 ( -0.511 -3.836 -0.614) 3.918 6.852 ( 0.397 4.930 0.283) 4.954 6.861 ( 0.414 5.356 -0.387) 5.386 6.918 ( -0.489 -1.291 1.041) 1.730 6.942 ( -0.667 -1.257 -0.917) 1.693 7.391 ( 0.810 6.874 0.987) 6.991 7.415 ( 0.465 6.995 -1.052) 7.089 7.742 ( 1.652 6.243 0.426) 6.472 7.752 ( 1.547 6.077 -0.358) 6.281 8.655 ( 0.618 -10.837 0.803) 10.885 8.669 ( -0.247 -6.575 0.027) 6.580 8.710 ( 1.267 -8.678 -0.207) 8.772 8.721 ( 0.752 -8.032 -0.657) 8.094 ======================= Grid point 128 (47/64) ======================= q-point: ( 0.33 0.21 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 0.517 12.217 -0.585) 12.242 0.791 ( 0.380 6.755 -2.181) 7.108 1.042 ( 6.294 10.307 3.054) 12.457 1.105 ( 4.266 7.838 -2.024) 9.150 1.131 ( 3.242 8.743 3.524) 9.969 1.165 ( 0.459 6.801 0.580) 6.842 1.340 ( -2.385 7.051 -1.229) 7.544 1.367 ( -3.922 5.447 -3.036) 7.367 1.421 ( -6.295 8.015 1.515) 10.304 1.456 ( -6.436 7.219 -1.076) 9.731 1.629 ( 2.463 6.986 2.333) 7.766 1.669 ( 1.078 2.122 -0.323) 2.402 1.720 ( -1.105 0.503 -0.158) 1.224 1.755 ( -0.983 -0.706 -1.871) 2.228 1.934 ( -0.685 2.009 2.266) 3.105 1.957 ( -2.551 -1.127 0.138) 2.793 2.208 ( 1.786 9.054 -0.005) 9.229 2.219 ( 1.324 8.111 -0.953) 8.274 2.410 ( 0.576 23.363 0.341) 23.373 2.422 ( 0.120 21.328 -0.621) 21.337 2.725 ( 0.809 8.369 0.362) 8.416 2.746 ( -0.296 9.607 -1.465) 9.723 2.884 ( 0.706 0.531 0.681) 1.115 2.899 ( -0.046 0.485 -0.582) 0.759 2.958 ( 1.807 10.301 1.487) 10.563 2.976 ( 0.982 9.608 0.011) 9.658 3.304 ( -0.394 4.658 0.646) 4.719 3.331 ( -1.281 4.292 -1.424) 4.700 3.372 ( 0.099 3.325 0.719) 3.403 3.390 ( -0.522 4.770 -0.828) 4.870 3.556 ( 2.081 2.101 1.113) 3.159 3.579 ( 1.046 0.711 -0.799) 1.497 3.602 ( 1.180 0.895 0.462) 1.552 3.617 ( 0.726 0.877 -0.637) 1.304 3.735 ( 0.109 10.827 0.277) 10.831 3.737 ( -0.228 10.791 0.063) 10.794 3.926 ( 0.237 -0.679 0.008) 0.720 3.929 ( 0.079 0.273 -0.218) 0.358 4.225 ( 2.092 7.621 0.229) 7.906 4.229 ( 2.154 7.601 -0.103) 7.901 4.305 ( -1.457 2.570 0.952) 3.104 4.327 ( -2.086 2.463 -0.864) 3.341 4.527 ( 1.201 0.645 0.160) 1.373 4.531 ( 1.008 0.917 -0.178) 1.374 4.755 ( -1.605 -5.445 0.438) 5.693 4.766 ( -2.014 -4.965 -0.448) 5.376 5.306 ( -0.238 -2.032 0.353) 2.076 5.315 ( -0.637 -2.321 -0.385) 2.438 6.862 ( 0.577 4.643 0.322) 4.689 6.870 ( 0.464 5.225 -0.291) 5.254 6.907 ( -0.498 -1.340 0.688) 1.587 6.924 ( -1.016 -1.010 -0.705) 1.596 7.411 ( 1.128 7.565 0.608) 7.672 7.426 ( 0.476 7.640 -0.592) 7.677 7.777 ( 1.602 7.130 0.261) 7.313 7.783 ( 1.353 7.050 -0.231) 7.182 8.670 ( 0.714 -4.939 0.271) 4.997 8.673 ( 0.525 -5.289 0.070) 5.315 8.729 ( 0.684 -11.250 0.067) 11.271 8.736 ( 0.538 -12.551 -0.450) 12.571 ======================= Grid point 129 (48/64) ======================= q-point: (-0.50 0.21 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -0.795 7.413 -0.557) 7.477 0.791 ( 0.795 7.413 -0.557) 7.477 1.104 ( -1.109 6.042 1.731) 6.382 1.104 ( 1.109 6.042 1.731) 6.382 1.236 ( -2.522 11.985 -0.122) 12.248 1.236 ( 2.522 11.985 -0.122) 12.248 1.300 ( -2.492 4.307 -0.062) 4.976 1.300 ( 2.492 4.307 -0.062) 4.976 1.344 ( -1.535 10.046 -1.442) 10.264 1.344 ( 1.535 10.046 -1.442) 10.264 1.674 ( -1.993 3.526 1.747) 4.411 1.674 ( 1.993 3.526 1.747) 4.411 1.718 ( -2.178 -0.137 -1.940) 2.919 1.718 ( 2.178 -0.137 -1.940) 2.919 1.931 ( -0.378 0.229 1.407) 1.475 1.931 ( 0.378 0.229 1.407) 1.475 2.229 ( -0.325 8.775 -0.704) 8.809 2.229 ( 0.325 8.775 -0.704) 8.809 2.420 ( -0.348 21.726 -0.054) 21.729 2.420 ( 0.348 21.726 -0.054) 21.729 2.738 ( -0.531 9.095 -0.603) 9.130 2.738 ( 0.531 9.095 -0.603) 9.130 2.895 ( -0.363 0.261 -0.004) 0.447 2.895 ( 0.363 0.261 -0.004) 0.447 2.982 ( -0.494 10.287 0.968) 10.344 2.982 ( 0.494 10.287 0.968) 10.344 3.308 ( -0.810 4.655 -0.546) 4.756 3.308 ( 0.810 4.655 -0.546) 4.756 3.380 ( -0.540 4.462 0.101) 4.496 3.380 ( 0.540 4.462 0.101) 4.496 3.585 ( -0.585 -0.402 -0.162) 0.728 3.585 ( 0.585 -0.402 -0.162) 0.728 3.621 ( -0.511 3.333 0.188) 3.377 3.621 ( 0.511 3.333 0.188) 3.377 3.732 ( -0.031 11.442 0.096) 11.443 3.732 ( 0.031 11.442 0.096) 11.443 3.929 ( -0.063 0.015 -0.128) 0.144 3.929 ( 0.063 0.015 -0.128) 0.144 4.264 ( -1.073 9.039 0.271) 9.107 4.264 ( 1.073 9.039 0.271) 9.107 4.282 ( -1.577 1.881 -0.178) 2.461 4.282 ( 1.577 1.881 -0.178) 2.461 4.544 ( -0.089 0.133 -0.000) 0.160 4.544 ( 0.089 0.133 -0.000) 0.160 4.740 ( -0.316 -6.456 0.012) 6.463 4.740 ( 0.316 -6.456 0.012) 6.463 5.306 ( -0.238 -1.498 -0.031) 1.517 5.306 ( 0.238 -1.498 -0.031) 1.517 6.873 ( -0.320 4.827 0.208) 4.842 6.873 ( 0.320 4.827 0.208) 4.842 6.907 ( -0.567 -1.104 -0.203) 1.258 6.907 ( 0.567 -1.104 -0.203) 1.258 7.428 ( -0.385 7.930 0.029) 7.940 7.428 ( 0.385 7.930 0.029) 7.940 7.796 ( -0.163 7.527 0.006) 7.529 7.796 ( 0.163 7.527 0.006) 7.529 8.679 ( -0.137 -2.826 0.061) 2.830 8.679 ( 0.137 -2.826 0.061) 2.830 8.739 ( -0.260 -14.150 -0.084) 14.152 8.739 ( 0.260 -14.150 -0.084) 14.152 ======================= Grid point 133 (49/64) ======================= q-point: ( 0.00 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 0.000 1.644 3.857) 4.193 0.963 ( 0.000 4.010 -3.381) 5.245 1.086 ( 0.000 11.300 3.383) 11.796 1.167 ( 0.000 10.615 -3.668) 11.231 1.254 ( 0.000 2.750 1.522) 3.143 1.280 ( 0.000 5.746 -0.623) 5.780 1.525 ( 0.000 -0.247 0.037) 0.249 1.567 ( 0.000 1.121 -3.275) 3.462 1.614 ( 0.000 2.805 0.945) 2.960 1.623 ( 0.000 1.079 0.889) 1.398 1.677 ( 0.000 0.731 2.080) 2.205 1.737 ( 0.000 4.073 -2.067) 4.568 1.877 ( 0.000 15.392 1.161) 15.436 1.894 ( 0.000 15.484 -0.216) 15.486 2.080 ( 0.000 7.637 1.853) 7.859 2.132 ( 0.000 12.326 -2.320) 12.543 2.334 ( 0.000 9.972 1.303) 10.057 2.364 ( 0.000 11.685 -1.247) 11.751 2.777 ( 0.000 10.754 0.922) 10.794 2.803 ( 0.000 12.393 -1.280) 12.459 2.854 ( 0.000 9.715 3.423) 10.301 2.904 ( 0.000 8.744 0.251) 8.748 2.943 ( 0.000 6.242 -0.888) 6.305 2.948 ( 0.000 7.994 -2.361) 8.336 3.079 ( 0.000 7.052 0.472) 7.068 3.088 ( 0.000 6.100 -0.128) 6.101 3.349 ( 0.000 -1.757 2.299) 2.894 3.396 ( 0.000 1.357 -0.800) 1.575 3.449 ( 0.000 2.132 -1.629) 2.683 3.460 ( 0.000 4.128 -1.633) 4.439 3.547 ( 0.000 -0.080 1.183) 1.186 3.556 ( 0.000 -0.100 0.362) 0.375 3.608 ( 0.000 5.740 0.679) 5.780 3.623 ( 0.000 6.353 -0.589) 6.381 3.866 ( 0.000 0.139 1.037) 1.047 3.880 ( 0.000 2.502 0.879) 2.652 3.883 ( 0.000 5.560 -0.510) 5.583 3.909 ( 0.000 -0.803 -1.394) 1.609 4.254 ( 0.000 -2.255 0.733) 2.371 4.267 ( 0.000 -3.406 -0.322) 3.422 4.381 ( 0.000 10.310 0.143) 10.311 4.384 ( 0.000 9.849 -0.121) 9.850 4.582 ( 0.000 1.270 -0.034) 1.271 4.585 ( 0.000 1.691 -0.243) 1.709 4.765 ( 0.000 -1.581 1.169) 1.967 4.795 ( 0.000 -1.158 -1.265) 1.715 5.231 ( 0.000 -4.717 0.312) 4.728 5.236 ( 0.000 -5.171 -0.170) 5.174 6.906 ( 0.000 0.102 0.909) 0.915 6.929 ( 0.000 -0.177 -0.954) 0.970 6.945 ( 0.000 4.340 0.648) 4.388 6.960 ( 0.000 4.645 -0.596) 4.683 7.515 ( 0.000 6.976 1.242) 7.086 7.545 ( 0.000 7.090 -1.330) 7.214 7.823 ( 0.000 3.947 0.462) 3.974 7.832 ( 0.000 4.151 -0.326) 4.164 8.389 ( 0.000 -11.518 2.253) 11.736 8.446 ( 0.000 -10.969 -2.495) 11.250 8.600 ( 0.000 -5.377 0.986) 5.467 8.622 ( 0.000 -5.909 -0.829) 5.967 ======================= Grid point 134 (50/64) ======================= q-point: ( 0.17 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 2.194 3.797 3.640) 5.699 0.993 ( 2.480 6.683 -4.351) 8.351 1.126 ( 3.606 9.515 2.780) 10.548 1.186 ( 1.507 8.888 -2.463) 9.345 1.254 ( 0.330 3.392 1.479) 3.715 1.272 ( -0.079 6.656 0.532) 6.678 1.497 ( -2.633 1.350 -0.366) 2.982 1.540 ( -2.600 2.215 -3.413) 4.828 1.598 ( -0.995 1.793 1.358) 2.459 1.618 ( -0.817 2.701 0.238) 2.831 1.665 ( -1.164 -0.057 2.427) 2.693 1.732 ( -0.634 1.418 -1.914) 2.465 1.856 ( -2.078 14.878 0.956) 15.053 1.888 ( -0.608 15.205 -0.869) 15.242 2.059 ( -1.724 8.726 2.321) 9.192 2.112 ( -1.915 12.059 -1.971) 12.368 2.360 ( 2.299 10.016 0.735) 10.302 2.381 ( 1.510 11.578 -0.970) 11.716 2.770 ( -0.547 10.839 0.858) 10.886 2.795 ( -0.774 12.254 -1.242) 12.341 2.861 ( 0.722 9.411 3.090) 9.932 2.912 ( 0.633 8.171 -0.141) 8.197 2.945 ( 0.142 7.170 -1.260) 7.281 2.948 ( -0.189 6.982 -1.321) 7.109 3.096 ( 1.505 6.732 0.477) 6.915 3.105 ( 1.506 6.008 -0.195) 6.197 3.356 ( 0.694 -1.509 2.108) 2.684 3.394 ( -0.307 1.821 -0.406) 1.891 3.438 ( -0.634 3.773 -0.675) 3.885 3.460 ( -0.304 3.148 -2.196) 3.850 3.556 ( 0.883 0.391 0.777) 1.239 3.565 ( 1.049 0.129 0.103) 1.062 3.638 ( 2.771 6.214 0.689) 6.839 3.653 ( 2.689 6.542 -0.490) 7.090 3.878 ( 0.415 -0.835 0.707) 1.170 3.883 ( 0.828 5.313 0.155) 5.379 3.896 ( 1.148 4.685 0.245) 4.830 3.913 ( 0.622 -1.325 -1.043) 1.797 4.262 ( 0.728 -1.574 0.746) 1.888 4.277 ( 0.848 -2.410 -0.509) 2.606 4.395 ( 1.292 9.065 0.184) 9.158 4.398 ( 1.247 8.919 -0.097) 9.007 4.571 ( -1.093 1.431 0.095) 1.804 4.576 ( -0.881 1.684 -0.318) 1.927 4.735 ( -2.775 -1.818 1.069) 3.485 4.761 ( -3.053 -1.434 -1.149) 3.564 5.240 ( 0.849 -4.106 0.269) 4.202 5.246 ( 0.792 -4.510 -0.168) 4.582 6.900 ( -0.568 -0.003 0.807) 0.987 6.917 ( -0.908 0.122 -0.565) 1.076 6.953 ( 0.553 3.957 0.292) 4.006 6.963 ( 0.288 4.621 -0.519) 4.659 7.529 ( 1.427 7.320 1.086) 7.536 7.556 ( 1.025 7.398 -1.147) 7.556 7.850 ( 2.474 4.402 0.426) 5.067 7.859 ( 2.394 4.580 -0.307) 5.177 8.405 ( 1.522 -11.572 1.970) 11.837 8.454 ( 0.801 -11.049 -2.150) 11.285 8.602 ( 0.161 -5.383 0.840) 5.451 8.621 ( -0.100 -5.811 -0.742) 5.859 ======================= Grid point 135 (51/64) ======================= q-point: ( 0.33 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 2.728 8.370 2.402) 9.125 1.025 ( 0.078 11.554 -4.334) 12.341 1.191 ( 2.060 5.641 1.850) 6.284 1.207 ( 0.594 5.291 0.926) 5.404 1.287 ( 3.317 5.010 0.957) 6.085 1.307 ( 3.347 5.986 0.222) 6.862 1.434 ( -3.375 3.417 -1.096) 4.927 1.474 ( -3.810 3.798 -3.394) 6.361 1.580 ( -0.877 2.860 1.747) 3.464 1.596 ( -1.274 5.418 0.895) 5.638 1.648 ( 0.055 -1.036 2.444) 2.655 1.716 ( -1.038 -1.039 -0.492) 1.549 1.810 ( -1.830 14.438 -0.391) 14.559 1.862 ( -2.034 13.411 -2.979) 13.888 2.030 ( -0.926 10.012 2.434) 10.345 2.066 ( -2.451 10.894 -0.616) 11.183 2.407 ( 2.034 10.764 0.091) 10.955 2.414 ( 1.553 11.599 -0.503) 11.713 2.763 ( -0.085 11.075 0.420) 11.084 2.778 ( -0.786 11.875 -0.881) 11.934 2.881 ( 1.239 8.777 2.183) 9.129 2.923 ( 0.256 8.292 -0.900) 8.345 2.937 ( -0.661 6.285 -0.106) 6.321 2.945 ( -0.180 6.520 -1.106) 6.616 3.127 ( 1.386 5.869 0.392) 6.043 3.134 ( 1.121 5.442 -0.073) 5.556 3.372 ( 0.750 -0.670 1.159) 1.535 3.385 ( -0.429 2.064 0.019) 2.108 3.430 ( -0.007 4.456 0.201) 4.460 3.452 ( -0.421 3.195 -1.332) 3.487 3.579 ( 1.230 1.277 0.110) 1.776 3.589 ( 0.998 1.184 -0.455) 1.614 3.701 ( 3.131 7.163 0.519) 7.834 3.711 ( 2.728 7.105 -0.268) 7.616 3.883 ( 0.220 1.794 0.133) 1.812 3.891 ( -0.087 3.875 -0.508) 3.909 3.928 ( 1.670 2.755 0.596) 3.276 3.935 ( 1.232 1.069 -0.064) 1.633 4.277 ( 0.636 -0.724 0.525) 1.098 4.289 ( 0.208 -0.853 -0.526) 1.023 4.425 ( 1.398 7.411 0.053) 7.542 4.425 ( 1.227 7.791 0.027) 7.887 4.548 ( -0.913 0.993 0.283) 1.378 4.556 ( -0.972 1.033 -0.363) 1.464 4.676 ( -2.599 -1.954 0.689) 3.324 4.693 ( -3.294 -1.738 -0.739) 3.797 5.258 ( 0.760 -3.057 0.151) 3.154 5.261 ( 0.621 -3.296 -0.126) 3.357 6.889 ( -0.449 -0.192 0.538) 0.726 6.898 ( -0.894 -0.133 -0.248) 0.937 6.963 ( 0.463 4.132 0.087) 4.159 6.969 ( 0.197 4.523 -0.352) 4.541 7.563 ( 1.727 7.973 0.644) 8.184 7.579 ( 1.017 8.000 -0.651) 8.090 7.903 ( 2.383 5.327 0.284) 5.842 7.908 ( 2.150 5.424 -0.192) 5.838 8.444 ( 2.210 -11.732 1.202) 11.998 8.473 ( 0.964 -11.446 -1.289) 11.559 8.603 ( -0.109 -5.223 0.515) 5.249 8.615 ( -0.554 -5.504 -0.513) 5.555 ======================= Grid point 136 (52/64) ======================= q-point: (-0.50 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -2.215 11.876 -0.617) 12.097 1.000 ( 2.215 11.876 -0.617) 12.097 1.211 ( -0.263 4.759 1.461) 4.986 1.211 ( 0.263 4.759 1.461) 4.986 1.351 ( -1.859 2.629 0.934) 3.353 1.351 ( 1.859 2.629 0.934) 3.353 1.403 ( -2.569 5.198 -3.381) 6.712 1.403 ( 2.569 5.198 -3.381) 6.712 1.574 ( -0.596 6.976 1.902) 7.256 1.574 ( 0.596 6.976 1.902) 7.256 1.677 ( -2.529 -1.250 2.577) 3.821 1.677 ( 2.529 -1.250 2.577) 3.821 1.816 ( -2.124 12.847 -3.867) 13.584 1.816 ( 2.124 12.847 -3.867) 13.584 2.030 ( -0.970 10.082 1.316) 10.214 2.030 ( 0.970 10.082 1.316) 10.214 2.430 ( -0.160 11.537 -0.213) 11.540 2.430 ( 0.160 11.537 -0.213) 11.540 2.766 ( -0.397 11.398 -0.243) 11.408 2.766 ( 0.397 11.398 -0.243) 11.408 2.907 ( -1.329 8.477 0.743) 8.613 2.907 ( 1.329 8.477 0.743) 8.613 2.939 ( -0.409 6.048 -0.815) 6.116 2.939 ( 0.409 6.048 -0.815) 6.116 3.143 ( -0.178 5.195 0.209) 5.202 3.143 ( 0.178 5.195 0.209) 5.202 3.380 ( -0.151 1.032 0.009) 1.043 3.380 ( 0.151 1.032 0.009) 1.043 3.440 ( -0.781 3.785 0.343) 3.879 3.440 ( 0.781 3.785 0.343) 3.879 3.596 ( -0.330 1.720 -0.532) 1.831 3.596 ( 0.330 1.720 -0.532) 1.831 3.739 ( -0.306 7.493 0.154) 7.501 3.739 ( 0.306 7.493 0.154) 7.501 3.887 ( -0.215 2.859 -0.302) 2.882 3.887 ( 0.215 2.859 -0.302) 2.882 3.948 ( -0.162 2.612 0.393) 2.647 3.948 ( 0.162 2.612 0.393) 2.647 4.287 ( -0.377 -0.547 -0.032) 0.665 4.287 ( 0.377 -0.547 -0.032) 0.665 4.438 ( -0.060 7.745 0.014) 7.745 4.438 ( 0.060 7.745 0.014) 7.745 4.543 ( -0.308 -0.196 -0.009) 0.365 4.543 ( 0.308 -0.196 -0.009) 0.365 4.652 ( -0.485 -1.626 -0.016) 1.697 4.652 ( 0.485 -1.626 -0.016) 1.697 5.266 ( -0.094 -2.656 -0.007) 2.657 5.266 ( 0.094 -2.656 -0.007) 2.657 6.886 ( -0.262 -0.265 0.146) 0.400 6.886 ( 0.262 -0.265 0.146) 0.400 6.969 ( -0.148 4.349 -0.131) 4.354 6.969 ( 0.148 4.349 -0.131) 4.354 7.586 ( -0.414 8.289 0.011) 8.300 7.586 ( 0.414 8.289 0.011) 8.300 7.930 ( -0.160 5.815 0.041) 5.817 7.930 ( 0.160 5.815 0.041) 5.817 8.478 ( -0.850 -11.898 0.004) 11.928 8.478 ( 0.850 -11.898 0.004) 11.928 8.604 ( -0.385 -5.072 -0.049) 5.087 8.604 ( 0.385 -5.072 -0.049) 5.087 ======================= Grid point 140 (53/64) ======================= q-point: ( 0.00 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 0.000 0.573 4.882) 4.916 0.990 ( 0.000 -0.148 -3.697) 3.699 1.283 ( 0.000 7.077 1.844) 7.313 1.297 ( 0.000 1.662 0.804) 1.846 1.335 ( 0.000 6.157 -1.633) 6.369 1.337 ( 0.000 1.797 -1.831) 2.566 1.451 ( 0.000 -5.243 2.407) 5.769 1.509 ( 0.000 -5.356 -2.864) 6.073 1.600 ( 0.000 -2.499 0.922) 2.664 1.617 ( 0.000 -1.498 -0.774) 1.686 1.777 ( 0.000 8.753 3.587) 9.459 1.866 ( 0.000 8.745 -4.122) 9.667 2.222 ( 0.000 16.977 0.648) 16.989 2.225 ( 0.000 16.215 1.190) 16.259 2.325 ( 0.000 14.595 2.091) 14.744 2.393 ( 0.000 13.564 -3.110) 13.916 2.522 ( 0.000 9.200 2.308) 9.485 2.579 ( 0.000 10.069 -2.682) 10.420 2.872 ( 0.000 2.826 1.240) 3.087 2.904 ( 0.000 2.342 -1.400) 2.729 3.042 ( 0.000 8.001 2.246) 8.311 3.065 ( 0.000 3.568 -0.178) 3.572 3.094 ( 0.000 4.105 1.113) 4.253 3.121 ( 0.000 6.690 -1.240) 6.804 3.168 ( 0.000 3.299 1.200) 3.510 3.223 ( 0.000 10.608 -3.071) 11.043 3.322 ( 0.000 0.130 3.186) 3.189 3.387 ( 0.000 -0.710 -2.280) 2.388 3.511 ( 0.000 2.155 -0.538) 2.221 3.514 ( 0.000 0.871 -0.703) 1.119 3.567 ( 0.000 0.937 0.717) 1.180 3.567 ( 0.000 1.722 0.708) 1.862 3.747 ( 0.000 7.199 0.075) 7.199 3.759 ( 0.000 7.214 -0.752) 7.253 3.802 ( 0.000 -0.681 1.837) 1.959 3.840 ( 0.000 -2.514 -1.423) 2.889 3.979 ( 0.000 4.600 1.220) 4.759 4.011 ( 0.000 5.415 -1.576) 5.640 4.231 ( 0.000 -0.272 0.642) 0.697 4.239 ( 0.000 0.383 -0.074) 0.390 4.521 ( 0.000 2.444 0.070) 2.445 4.524 ( 0.000 2.974 -0.158) 2.978 4.556 ( 0.000 -3.852 0.480) 3.881 4.570 ( 0.000 -3.170 -0.705) 3.247 4.768 ( 0.000 2.806 1.195) 3.050 4.796 ( 0.000 1.978 -1.119) 2.272 5.136 ( 0.000 -4.919 0.109) 4.920 5.136 ( 0.000 -4.979 0.051) 4.979 6.926 ( 0.000 2.014 0.519) 2.079 6.939 ( 0.000 1.358 -0.534) 1.459 7.017 ( 0.000 2.861 0.848) 2.984 7.038 ( 0.000 3.047 -0.851) 3.164 7.650 ( 0.000 6.717 1.257) 6.834 7.681 ( 0.000 6.633 -1.353) 6.770 7.864 ( 0.000 0.211 1.067) 1.088 7.885 ( 0.000 1.125 -0.708) 1.329 8.226 ( 0.000 -5.050 2.030) 5.443 8.279 ( 0.000 -5.851 -2.452) 6.344 8.476 ( 0.000 -7.171 0.347) 7.179 8.482 ( 0.000 -8.159 -0.192) 8.161 ======================= Grid point 141 (54/64) ======================= q-point: ( 0.17 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 6.127 2.421 5.194) 8.389 1.064 ( 6.427 1.615 -4.129) 7.808 1.281 ( -0.221 4.748 1.407) 4.957 1.315 ( 1.700 2.784 0.411) 3.288 1.322 ( -0.760 4.332 -1.107) 4.536 1.352 ( 1.119 3.568 -1.501) 4.029 1.446 ( -0.365 -4.412 2.136) 4.916 1.503 ( -0.465 -4.484 -2.967) 5.396 1.600 ( 0.027 -1.914 0.952) 2.138 1.619 ( 0.090 -1.603 -0.936) 1.859 1.754 ( -2.146 8.268 2.932) 9.031 1.814 ( -4.674 7.502 -2.018) 9.067 2.188 ( -2.114 17.159 1.342) 17.340 2.224 ( -1.166 16.548 -1.441) 16.652 2.322 ( -0.353 15.353 2.437) 15.549 2.378 ( -1.721 14.470 -2.129) 14.726 2.550 ( 2.698 9.032 1.703) 9.579 2.597 ( 1.694 10.161 -2.326) 10.561 2.869 ( -0.269 2.873 1.115) 3.094 2.897 ( -0.604 2.366 -1.299) 2.766 3.049 ( 0.666 7.208 1.950) 7.497 3.072 ( 0.529 4.807 0.224) 4.842 3.088 ( -0.372 5.404 0.822) 5.478 3.121 ( -0.342 5.333 -1.328) 5.506 3.177 ( 0.957 3.208 0.864) 3.457 3.218 ( -0.322 9.352 -2.365) 9.652 3.335 ( 1.221 0.451 2.767) 3.058 3.390 ( 0.164 -0.616 -1.855) 1.961 3.499 ( -0.671 0.951 0.229) 1.186 3.512 ( -0.304 1.231 -0.919) 1.566 3.580 ( 1.214 1.700 0.596) 2.172 3.588 ( 1.818 1.597 -0.050) 2.421 3.773 ( 2.350 4.393 0.305) 4.991 3.783 ( 2.216 5.572 -0.341) 6.006 3.830 ( 2.360 1.455 1.056) 2.966 3.857 ( 1.594 -0.708 -1.190) 2.111 3.984 ( 0.612 4.402 1.013) 4.559 4.010 ( -0.084 5.174 -1.159) 5.303 4.244 ( 1.117 -0.604 0.320) 1.309 4.247 ( 0.762 -0.017 0.036) 0.764 4.511 ( -0.724 0.010 0.290) 0.780 4.519 ( -0.418 1.184 -0.369) 1.309 4.559 ( 0.149 -1.430 0.347) 1.479 4.569 ( -0.134 -1.434 -0.485) 1.520 4.748 ( -1.760 3.881 1.053) 4.390 4.773 ( -2.064 3.079 -1.008) 3.841 5.154 ( 1.618 -4.654 0.093) 4.928 5.155 ( 1.630 -4.687 0.032) 4.963 6.918 ( -0.707 1.951 0.482) 2.130 6.929 ( -0.867 1.405 -0.425) 1.704 7.021 ( 0.363 2.689 0.693) 2.801 7.039 ( 0.084 2.876 -0.755) 2.975 7.671 ( 2.017 7.046 1.083) 7.408 7.698 ( 1.587 6.968 -1.153) 7.239 7.899 ( 3.250 0.528 0.941) 3.425 7.918 ( 3.011 1.336 -0.644) 3.357 8.238 ( 1.203 -5.233 1.809) 5.666 8.285 ( 0.564 -5.922 -2.134) 6.320 8.479 ( 0.299 -7.068 0.303) 7.080 8.486 ( 0.259 -7.907 -0.208) 7.914 ======================= Grid point 142 (55/64) ======================= q-point: ( 0.33 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 7.354 6.567 3.905) 10.605 1.184 ( 4.245 5.174 -3.557) 7.579 1.278 ( 0.057 3.580 1.202) 3.777 1.304 ( -0.870 3.858 -0.755) 4.026 1.359 ( 2.238 2.556 0.638) 3.456 1.383 ( 1.968 2.697 -0.691) 3.409 1.443 ( 0.152 -1.999 0.805) 2.161 1.494 ( -0.601 -1.963 -3.420) 3.989 1.601 ( 0.105 -0.975 0.523) 1.111 1.614 ( -0.739 -0.082 -0.741) 1.049 1.698 ( -3.191 3.867 2.646) 5.669 1.722 ( -3.541 4.206 0.665) 5.538 2.150 ( -1.386 18.255 0.429) 18.312 2.186 ( -2.362 17.078 -2.546) 17.428 2.310 ( -0.742 16.286 1.780) 16.400 2.334 ( -2.175 15.911 -0.381) 16.064 2.611 ( 2.984 9.497 0.762) 9.984 2.635 ( 1.779 10.338 -1.298) 10.570 2.865 ( -0.042 2.761 0.642) 2.835 2.883 ( -0.805 2.411 -0.859) 2.683 3.065 ( 0.928 5.393 0.932) 5.551 3.077 ( 0.137 8.440 1.418) 8.559 3.086 ( -0.066 5.319 -0.627) 5.357 3.106 ( -0.937 4.780 -0.768) 4.931 3.197 ( 0.799 3.183 0.254) 3.292 3.213 ( -0.249 6.770 -1.008) 6.849 3.360 ( 1.065 0.534 1.424) 1.857 3.387 ( -0.491 -0.171 -0.872) 1.015 3.494 ( 0.266 1.000 0.599) 1.196 3.509 ( -0.037 1.225 -0.568) 1.350 3.609 ( 1.617 1.441 0.347) 2.193 3.623 ( 1.364 1.542 -0.695) 2.172 3.828 ( 2.929 0.997 0.401) 3.120 3.834 ( 2.592 2.354 -0.052) 3.502 3.872 ( 1.432 3.392 0.295) 3.694 3.887 ( 0.863 2.413 -0.817) 2.690 4.001 ( 0.885 3.788 0.570) 3.932 4.011 ( 0.155 4.294 -0.267) 4.305 4.260 ( 0.501 -0.965 0.128) 1.095 4.264 ( 0.552 -1.244 -0.162) 1.371 4.507 ( 0.612 -0.857 0.318) 1.100 4.515 ( 0.273 -0.505 -0.363) 0.680 4.555 ( -0.722 0.303 0.279) 0.832 4.561 ( -0.871 0.526 -0.216) 1.040 4.714 ( -1.320 5.960 0.603) 6.134 4.729 ( -1.982 5.379 -0.661) 5.771 5.187 ( 1.390 -4.182 0.058) 4.407 5.187 ( 1.365 -4.199 0.004) 4.416 6.904 ( -0.599 1.812 0.343) 1.939 6.910 ( -0.887 1.510 -0.194) 1.762 7.029 ( 0.407 2.396 0.348) 2.455 7.039 ( -0.054 2.519 -0.481) 2.565 7.717 ( 2.269 7.661 0.622) 8.014 7.732 ( 1.561 7.608 -0.648) 7.793 7.970 ( 3.317 1.377 0.565) 3.635 7.981 ( 2.807 1.853 -0.381) 3.385 8.269 ( 1.711 -5.814 1.141) 6.167 8.298 ( 0.488 -6.212 -1.266) 6.359 8.484 ( 0.114 -6.847 0.180) 6.850 8.488 ( -0.030 -7.331 -0.212) 7.334 ======================= Grid point 143 (56/64) ======================= q-point: (-0.50 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( -2.565 8.193 -0.687) 8.613 1.201 ( 2.565 8.193 -0.687) 8.613 1.287 ( -0.784 3.135 1.038) 3.395 1.287 ( 0.784 3.135 1.038) 3.395 1.397 ( -1.229 2.190 1.244) 2.803 1.397 ( 1.229 2.190 1.244) 2.803 1.464 ( -2.091 1.052 -2.562) 3.470 1.464 ( 2.091 1.052 -2.562) 3.470 1.603 ( -0.105 -0.215 0.210) 0.318 1.603 ( 0.105 -0.215 0.210) 0.318 1.675 ( -1.104 0.274 1.474) 1.862 1.675 ( 1.104 0.274 1.474) 1.862 2.146 ( -1.169 18.140 -1.404) 18.232 2.146 ( 1.169 18.140 -1.404) 18.232 2.306 ( -0.593 16.779 0.861) 16.811 2.306 ( 0.593 16.779 0.861) 16.811 2.649 ( -0.620 10.116 -0.178) 10.137 2.649 ( 0.620 10.116 -0.178) 10.137 2.869 ( -0.482 2.540 -0.106) 2.588 2.869 ( 0.482 2.540 -0.106) 2.588 3.078 ( -0.486 6.164 0.144) 6.185 3.078 ( 0.486 6.164 0.144) 6.185 3.089 ( -0.855 6.160 0.046) 6.219 3.089 ( 0.855 6.160 0.046) 6.219 3.208 ( -0.354 4.370 -0.132) 4.386 3.208 ( 0.354 4.370 -0.132) 4.386 3.375 ( -0.624 0.146 0.082) 0.646 3.375 ( 0.624 0.146 0.082) 0.646 3.504 ( -0.521 1.366 0.305) 1.493 3.504 ( 0.521 1.366 0.305) 1.493 3.632 ( -0.458 1.320 -0.384) 1.449 3.632 ( 0.458 1.320 -0.384) 1.449 3.870 ( -0.324 -2.497 0.057) 2.518 3.870 ( 0.324 -2.497 0.057) 2.518 3.882 ( -0.750 6.522 -0.114) 6.566 3.882 ( 0.750 6.522 -0.114) 6.566 4.012 ( -0.183 3.399 0.212) 3.411 4.012 ( 0.183 3.399 0.212) 3.411 4.267 ( -0.166 -1.482 -0.096) 1.494 4.267 ( 0.166 -1.482 -0.096) 1.494 4.528 ( -0.138 -1.474 0.071) 1.482 4.528 ( 0.138 -1.474 0.071) 1.482 4.538 ( -0.391 1.940 -0.005) 1.979 4.538 ( 0.391 1.940 -0.005) 1.979 4.705 ( -0.412 6.691 -0.061) 6.704 4.705 ( 0.412 6.691 -0.061) 6.704 5.201 ( -0.025 -3.977 0.016) 3.977 5.201 ( 0.025 -3.977 0.016) 3.977 6.899 ( -0.177 1.655 0.091) 1.667 6.899 ( 0.177 1.655 0.091) 1.667 7.036 ( -0.268 2.298 -0.078) 2.315 7.036 ( 0.268 2.298 -0.078) 2.315 7.746 ( -0.401 7.937 -0.002) 7.947 7.746 ( 0.401 7.937 -0.002) 7.947 8.008 ( -0.303 2.047 0.067) 2.070 8.008 ( 0.303 2.047 0.067) 2.070 8.296 ( -0.802 -6.350 -0.003) 6.400 8.296 ( 0.802 -6.350 -0.003) 6.400 8.486 ( -0.154 -6.857 -0.059) 6.858 8.486 ( 0.154 -6.857 -0.059) 6.858 ======================= Grid point 147 (57/64) ======================= q-point: ( 0.00 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 0.000 1.495 3.012) 3.362 0.974 ( 0.000 -1.363 -2.514) 2.860 1.309 ( 0.000 -1.154 -0.173) 1.167 1.318 ( 0.000 0.401 -0.735) 0.837 1.372 ( 0.000 -2.389 0.773) 2.510 1.374 ( 0.000 -3.126 0.134) 3.129 1.422 ( 0.000 4.519 0.863) 4.600 1.456 ( 0.000 2.452 -1.883) 3.091 1.550 ( 0.000 -2.564 1.484) 2.963 1.576 ( 0.000 -2.557 -0.800) 2.679 1.957 ( 0.000 8.321 2.388) 8.657 2.017 ( 0.000 5.642 -2.636) 6.228 2.503 ( 0.000 12.112 0.562) 12.125 2.517 ( 0.000 11.891 -0.579) 11.906 2.565 ( 0.000 11.430 1.836) 11.577 2.600 ( 0.000 6.488 -1.017) 6.568 2.701 ( 0.000 9.237 0.978) 9.288 2.734 ( 0.000 4.875 -1.756) 5.182 2.930 ( 0.000 3.490 0.627) 3.546 2.946 ( 0.000 2.426 -0.671) 2.518 3.059 ( 0.000 -4.318 0.076) 4.319 3.062 ( 0.000 -7.184 -0.232) 7.187 3.074 ( 0.000 -4.344 0.495) 4.372 3.086 ( 0.000 -2.749 -0.521) 2.798 3.346 ( 0.000 7.682 2.849) 8.193 3.369 ( 0.000 3.830 1.902) 4.277 3.382 ( 0.000 1.530 -0.850) 1.750 3.435 ( 0.000 5.455 -3.101) 6.275 3.517 ( 0.000 0.130 -0.587) 0.601 3.527 ( 0.000 0.045 -1.297) 1.298 3.586 ( 0.000 1.035 1.028) 1.459 3.590 ( 0.000 0.814 0.667) 1.053 3.795 ( 0.000 6.703 0.944) 6.769 3.825 ( 0.000 6.217 -1.686) 6.441 3.937 ( 0.000 7.367 1.017) 7.437 3.961 ( 0.000 8.384 -1.186) 8.467 4.055 ( 0.000 3.473 1.991) 4.003 4.099 ( 0.000 3.395 -1.835) 3.859 4.226 ( 0.000 -2.180 0.455) 2.227 4.232 ( 0.000 -2.730 -0.091) 2.732 4.428 ( 0.000 -6.663 1.331) 6.794 4.460 ( 0.000 -5.487 -1.400) 5.663 4.502 ( 0.000 -4.020 0.746) 4.088 4.517 ( 0.000 -3.351 -0.519) 3.391 4.861 ( 0.000 5.453 0.374) 5.466 4.869 ( 0.000 4.650 -0.295) 4.659 5.043 ( 0.000 -4.552 0.114) 4.553 5.045 ( 0.000 -4.439 -0.060) 4.440 6.979 ( 0.000 2.620 0.030) 2.620 6.981 ( 0.000 3.354 -0.104) 3.356 7.050 ( 0.000 0.355 0.894) 0.962 7.071 ( 0.000 0.200 -0.862) 0.885 7.766 ( 0.000 4.923 1.152) 5.056 7.794 ( 0.000 4.671 -1.221) 4.828 7.853 ( 0.000 -0.552 1.614) 1.706 7.886 ( 0.000 -0.531 -1.190) 1.303 8.177 ( 0.000 -0.603 1.299) 1.432 8.213 ( 0.000 -1.312 -1.822) 2.245 8.322 ( 0.000 -7.582 0.692) 7.613 8.336 ( 0.000 -6.665 -0.468) 6.681 ======================= Grid point 148 (58/64) ======================= q-point: ( 0.17 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 8.892 2.708 3.243) 9.845 1.075 ( 8.949 -0.396 -2.732) 9.366 1.317 ( 0.669 -1.177 -0.136) 1.361 1.324 ( 0.526 0.836 -0.605) 1.158 1.375 ( 0.407 -1.685 0.333) 1.765 1.381 ( 0.637 -2.530 -0.504) 2.658 1.419 ( 0.014 3.862 1.432) 4.119 1.456 ( 0.008 2.216 -1.693) 2.789 1.551 ( 0.063 -2.834 1.453) 3.185 1.576 ( 0.013 -2.685 -0.804) 2.802 1.918 ( -3.962 7.180 1.535) 8.343 1.953 ( -6.022 5.470 -1.343) 8.246 2.503 ( -0.041 13.767 -0.052) 13.767 2.511 ( -0.430 13.277 -0.505) 13.294 2.575 ( 0.677 11.090 2.048) 11.298 2.618 ( 0.968 8.275 -1.843) 8.533 2.704 ( 0.896 7.233 2.040) 7.569 2.750 ( 1.444 4.675 -2.036) 5.299 2.929 ( -0.120 3.670 0.576) 3.716 2.942 ( -0.355 2.779 -0.570) 2.859 3.060 ( 0.017 -5.721 0.074) 5.722 3.063 ( 0.402 -5.500 -0.166) 5.517 3.080 ( 0.427 -4.126 0.757) 4.217 3.097 ( 0.830 -3.761 -0.724) 3.919 3.348 ( 0.152 8.437 2.901) 8.923 3.380 ( 1.071 3.466 0.987) 3.760 3.395 ( 1.168 2.004 -0.653) 2.410 3.427 ( -0.740 5.930 -2.717) 6.565 3.509 ( -0.756 1.144 -0.121) 1.377 3.519 ( -0.666 0.384 -0.888) 1.175 3.598 ( 0.939 0.239 0.781) 1.244 3.605 ( 1.415 0.240 0.166) 1.445 3.800 ( 0.742 5.443 0.748) 5.544 3.821 ( -0.023 5.040 -1.021) 5.143 3.958 ( 1.640 6.566 0.920) 6.830 3.984 ( 1.744 7.135 -1.477) 7.492 4.060 ( 0.385 3.464 1.589) 3.830 4.093 ( -0.597 3.047 -1.323) 3.375 4.222 ( -0.560 -3.778 0.319) 3.833 4.227 ( -0.578 -3.843 -0.075) 3.887 4.430 ( 0.768 -4.312 1.135) 4.525 4.458 ( 0.270 -3.687 -1.279) 3.911 4.516 ( 1.134 -3.573 0.907) 3.857 4.533 ( 1.138 -3.161 -0.605) 3.413 4.858 ( -0.195 6.179 0.311) 6.189 4.865 ( -0.298 5.467 -0.271) 5.481 5.062 ( 1.700 -4.769 0.111) 5.064 5.064 ( 1.693 -4.667 -0.056) 4.965 6.971 ( -0.729 2.785 0.047) 2.879 6.973 ( -0.748 3.346 -0.066) 3.430 7.049 ( -0.030 0.080 0.756) 0.761 7.068 ( -0.303 -0.045 -0.764) 0.824 7.794 ( 2.601 5.264 1.006) 5.958 7.819 ( 2.244 5.141 -1.071) 5.711 7.891 ( 3.506 -0.672 1.443) 3.850 7.920 ( 3.144 -0.607 -1.075) 3.378 8.187 ( 0.981 -0.631 1.168) 1.651 8.219 ( 0.549 -1.238 -1.583) 2.083 8.330 ( 0.696 -7.420 0.551) 7.473 8.341 ( 0.470 -6.607 -0.400) 6.636 ======================= Grid point 149 (59/64) ======================= q-point: ( 0.33 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 9.749 4.600 2.321) 11.027 1.255 ( 7.334 2.636 -1.746) 7.987 1.331 ( 0.069 1.723 0.046) 1.725 1.335 ( 1.088 -0.519 -0.265) 1.234 1.380 ( 0.639 -0.522 0.947) 1.256 1.415 ( 2.484 -0.151 -1.021) 2.689 1.434 ( 2.035 0.002 -0.539) 2.105 1.456 ( -0.033 2.068 -1.030) 2.310 1.558 ( 1.040 -2.930 1.443) 3.428 1.580 ( 0.822 -2.687 -0.728) 2.903 1.790 ( -8.838 4.614 1.617) 10.101 1.819 ( -7.124 3.761 -0.859) 8.102 2.499 ( -0.389 16.659 -0.213) 16.665 2.502 ( -0.496 15.358 -0.478) 15.373 2.588 ( 0.804 11.899 1.599) 12.033 2.621 ( -0.438 12.188 -1.301) 12.265 2.743 ( 2.472 3.414 1.502) 4.475 2.779 ( 1.049 3.356 -1.610) 3.868 2.928 ( 0.037 4.123 0.377) 4.141 2.934 ( -0.354 3.652 -0.252) 3.677 3.063 ( 0.314 -5.407 0.522) 5.441 3.072 ( 0.295 -6.994 0.024) 7.000 3.089 ( 0.518 -2.769 0.462) 2.855 3.108 ( 0.107 -4.111 -0.918) 4.214 3.354 ( 0.527 8.823 1.790) 9.019 3.390 ( -0.599 6.491 -0.710) 6.557 3.418 ( 0.940 3.470 -0.450) 3.623 3.422 ( 0.509 4.199 -0.813) 4.307 3.497 ( -0.232 1.031 0.462) 1.154 3.508 ( -0.358 0.285 -0.421) 0.622 3.618 ( 0.968 -0.789 0.525) 1.355 3.630 ( 0.807 -0.926 -0.447) 1.307 3.824 ( 1.468 3.312 0.508) 3.658 3.832 ( 0.921 3.131 -0.008) 3.263 3.984 ( 0.823 5.007 0.637) 5.114 4.008 ( 0.266 5.472 -1.439) 5.665 4.065 ( 0.109 2.619 0.765) 2.730 4.080 ( -0.599 2.356 -0.436) 2.470 4.208 ( -0.594 -5.628 0.128) 5.661 4.213 ( -0.702 -5.393 -0.175) 5.441 4.465 ( 2.341 -1.424 0.562) 2.797 4.478 ( 1.506 -1.227 -0.597) 2.032 4.534 ( 0.478 -2.252 0.678) 2.400 4.547 ( 0.082 -2.057 -0.462) 2.109 4.856 ( -0.017 7.488 0.156) 7.490 4.860 ( -0.202 7.051 -0.186) 7.056 5.097 ( 1.501 -5.050 0.082) 5.269 5.098 ( 1.445 -4.988 -0.033) 5.193 6.956 ( -0.678 3.073 0.060) 3.148 6.957 ( -0.718 3.334 0.006) 3.410 7.049 ( 0.054 -0.423 0.408) 0.590 7.060 ( -0.430 -0.492 -0.474) 0.808 7.853 ( 2.835 5.957 0.588) 6.623 7.867 ( 2.178 5.943 -0.609) 6.359 7.969 ( 3.808 -0.791 0.874) 3.986 7.988 ( 3.012 -0.718 -0.660) 3.166 8.210 ( 1.206 -0.785 0.755) 1.625 8.230 ( 0.357 -1.148 -0.914) 1.510 8.344 ( 0.545 -7.016 0.215) 7.040 8.349 ( 0.240 -6.509 -0.240) 6.518 ======================= Grid point 150 (60/64) ======================= q-point: (-0.50 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( -1.600 3.231 0.109) 3.607 1.310 ( 1.600 3.231 0.109) 3.607 1.337 ( -1.079 1.889 -0.487) 2.229 1.337 ( 1.079 1.889 -0.487) 2.229 1.432 ( -1.229 1.325 0.850) 1.997 1.432 ( 1.229 1.325 0.850) 1.997 1.463 ( -1.356 -0.500 -0.980) 1.746 1.463 ( 1.356 -0.500 -0.980) 1.746 1.613 ( -4.339 1.311 1.107) 4.665 1.613 ( 4.339 1.311 1.107) 4.665 1.672 ( -5.783 -0.735 -0.562) 5.856 1.672 ( 5.783 -0.735 -0.562) 5.856 2.495 ( -0.115 17.093 -0.269) 17.096 2.495 ( 0.115 17.093 -0.269) 17.096 2.607 ( -0.944 13.158 0.317) 13.195 2.607 ( 0.944 13.158 0.317) 13.195 2.780 ( -1.016 2.275 -0.287) 2.508 2.780 ( 1.016 2.275 -0.287) 2.508 2.930 ( -0.150 4.326 0.125) 4.330 2.930 ( 0.150 4.326 0.125) 4.330 3.071 ( -0.348 -6.076 0.704) 6.127 3.071 ( 0.348 -6.076 0.704) 6.127 3.101 ( -0.633 -3.429 -0.624) 3.543 3.101 ( 0.633 -3.429 -0.624) 3.543 3.371 ( -1.080 8.284 0.105) 8.355 3.371 ( 1.080 8.284 0.105) 8.355 3.427 ( -0.071 4.288 -0.402) 4.307 3.427 ( 0.071 4.288 -0.402) 4.307 3.501 ( -0.431 0.017 0.271) 0.509 3.501 ( 0.431 0.017 0.271) 0.509 3.633 ( -0.423 -1.486 -0.200) 1.558 3.633 ( 0.423 -1.486 -0.200) 1.558 3.843 ( -0.146 2.258 0.464) 2.310 3.843 ( 0.146 2.258 0.464) 2.310 3.997 ( -0.816 4.521 -0.209) 4.599 3.997 ( 0.816 4.521 -0.209) 4.599 4.070 ( -0.417 2.194 -0.050) 2.234 4.070 ( 0.417 2.194 -0.050) 2.234 4.204 ( -0.150 -5.858 -0.111) 5.861 4.204 ( 0.150 -5.858 -0.111) 5.861 4.498 ( -0.270 -0.857 0.099) 0.904 4.498 ( 0.270 -0.857 0.099) 0.904 4.539 ( -0.470 -1.198 0.010) 1.287 4.539 ( 0.470 -1.198 0.010) 1.287 4.857 ( -0.111 7.975 -0.031) 7.976 4.857 ( 0.111 7.975 -0.031) 7.976 5.113 ( -0.042 -5.122 0.021) 5.122 5.113 ( 0.042 -5.122 0.021) 5.122 6.949 ( -0.019 3.265 0.050) 3.266 6.949 ( 0.019 3.265 0.050) 3.266 7.053 ( -0.284 -0.677 -0.044) 0.735 7.053 ( 0.284 -0.677 -0.044) 0.735 7.887 ( -0.378 6.321 0.002) 6.333 7.887 ( 0.378 6.321 0.002) 6.333 8.016 ( -0.502 -0.782 0.062) 0.931 8.016 ( 0.502 -0.782 0.062) 0.931 8.229 ( -0.549 -1.038 0.007) 1.174 8.229 ( 0.549 -1.038 0.007) 1.174 8.350 ( -0.122 -6.624 -0.072) 6.626 8.350 ( 0.122 -6.624 -0.072) 6.626 ======================= Grid point 154 (61/64) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 0.000 -1.845 0.041) 1.846 0.942 ( 0.000 1.845 0.041) 1.846 1.302 ( 0.000 -0.947 -0.350) 1.010 1.302 ( 0.000 0.947 -0.350) 1.010 1.348 ( 0.000 -0.448 -0.000) 0.448 1.348 ( 0.000 0.448 -0.000) 0.448 1.491 ( 0.000 -2.430 0.906) 2.593 1.491 ( 0.000 2.430 0.906) 2.593 1.522 ( 0.000 -2.488 -0.637) 2.568 1.522 ( 0.000 2.488 -0.637) 2.568 2.059 ( 0.000 -1.609 0.033) 1.609 2.059 ( 0.000 1.609 0.033) 1.609 2.625 ( 0.000 -0.935 -0.010) 0.935 2.625 ( 0.000 0.935 -0.010) 0.935 2.710 ( 0.000 -4.622 0.531) 4.652 2.710 ( 0.000 4.622 0.531) 4.652 2.826 ( 0.000 -4.636 -1.372) 4.835 2.826 ( 0.000 4.636 -1.372) 4.835 2.907 ( 0.000 -0.994 0.745) 1.242 2.907 ( 0.000 0.994 0.745) 1.242 3.004 ( 0.000 -0.140 -0.147) 0.203 3.004 ( 0.000 0.140 -0.147) 0.203 3.021 ( 0.000 -1.282 0.242) 1.305 3.021 ( 0.000 1.282 0.242) 1.305 3.403 ( 0.000 -0.390 1.189) 1.251 3.403 ( 0.000 0.390 1.189) 1.251 3.433 ( 0.000 -3.117 -0.850) 3.231 3.433 ( 0.000 3.117 -0.850) 3.231 3.523 ( 0.000 -0.311 -1.290) 1.327 3.523 ( 0.000 0.311 -1.290) 1.327 3.602 ( 0.000 -0.159 0.944) 0.957 3.602 ( 0.000 0.159 0.944) 0.957 4.002 ( 0.000 -3.010 -1.236) 3.254 4.002 ( 0.000 3.010 -1.236) 3.254 4.024 ( 0.000 -1.354 0.091) 1.357 4.024 ( 0.000 1.354 0.091) 1.357 4.094 ( 0.000 -0.924 1.121) 1.453 4.094 ( 0.000 0.924 1.121) 1.453 4.127 ( 0.000 -0.855 -0.176) 0.873 4.127 ( 0.000 0.855 -0.176) 0.873 4.399 ( 0.000 -2.320 0.436) 2.361 4.399 ( 0.000 2.320 0.436) 2.361 4.451 ( 0.000 -1.443 -0.319) 1.478 4.451 ( 0.000 1.443 -0.319) 1.478 4.956 ( 0.000 -1.801 -0.001) 1.801 4.956 ( 0.000 1.801 -0.001) 1.801 4.960 ( 0.000 -2.022 0.028) 2.023 4.960 ( 0.000 2.022 0.028) 2.023 7.027 ( 0.000 -1.412 0.270) 1.438 7.027 ( 0.000 1.412 0.270) 1.438 7.047 ( 0.000 -1.940 -0.296) 1.962 7.047 ( 0.000 1.940 -0.296) 1.962 7.829 ( 0.000 -1.341 0.983) 1.663 7.829 ( 0.000 1.341 0.983) 1.663 7.867 ( 0.000 -1.629 -0.832) 1.829 7.867 ( 0.000 1.629 -0.832) 1.829 8.196 ( 0.000 -2.314 0.343) 2.340 8.196 ( 0.000 2.314 0.343) 2.340 8.242 ( 0.000 -1.836 -0.450) 1.891 8.242 ( 0.000 1.836 -0.450) 1.891 ======================= Grid point 156 (62/64) ======================= q-point: ( 0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 9.993 -2.009 0.065) 10.193 1.051 ( 9.993 2.009 0.065) 10.193 1.311 ( 0.947 -1.101 -0.623) 1.580 1.311 ( 0.947 1.101 -0.623) 1.580 1.357 ( 0.767 -0.464 -0.014) 0.897 1.357 ( 0.767 0.464 -0.014) 0.897 1.489 ( -0.132 -3.022 1.316) 3.299 1.489 ( -0.132 3.022 1.316) 3.299 1.519 ( -0.279 -2.922 -0.802) 3.043 1.519 ( -0.279 2.922 -0.802) 3.043 2.000 ( -5.733 -0.881 0.031) 5.800 2.000 ( -5.733 0.881 0.031) 5.800 2.645 ( 1.986 -1.403 -0.077) 2.433 2.645 ( 1.986 1.403 -0.077) 2.433 2.727 ( 1.446 -4.387 0.524) 4.649 2.727 ( 1.446 4.387 0.524) 4.649 2.831 ( 0.458 -4.748 -1.143) 4.905 2.831 ( 0.458 4.748 -1.143) 4.905 2.898 ( -0.856 -1.570 0.582) 1.881 2.898 ( -0.856 1.570 0.582) 1.881 3.007 ( 0.325 -0.933 -0.126) 0.996 3.007 ( 0.325 0.933 -0.126) 0.996 3.023 ( 0.122 -1.344 0.251) 1.372 3.023 ( 0.122 1.344 0.251) 1.372 3.414 ( 1.030 -0.439 0.961) 1.476 3.414 ( 1.030 0.439 0.961) 1.476 3.439 ( 0.529 -2.580 -0.808) 2.755 3.439 ( 0.529 2.580 -0.808) 2.755 3.531 ( 0.677 -0.049 -1.040) 1.242 3.531 ( 0.677 0.049 -1.040) 1.242 3.602 ( -0.134 -0.418 0.875) 0.979 3.602 ( -0.134 0.418 0.875) 0.979 3.990 ( -0.949 -3.445 -0.837) 3.671 3.990 ( -0.949 3.445 -0.837) 3.671 4.017 ( -0.611 -2.674 -0.267) 2.756 4.017 ( -0.611 2.674 -0.267) 2.756 4.085 ( -0.601 -1.131 1.843) 2.244 4.085 ( -0.601 1.131 1.843) 2.244 4.126 ( -0.275 -2.159 -0.963) 2.380 4.126 ( -0.275 2.159 -0.963) 2.380 4.425 ( 2.354 -2.095 0.367) 3.173 4.425 ( 2.354 2.095 0.367) 3.173 4.471 ( 1.679 -1.646 -0.225) 2.362 4.471 ( 1.679 1.646 -0.225) 2.362 4.967 ( 1.015 -3.492 0.044) 3.637 4.967 ( 1.015 3.492 0.044) 3.637 4.970 ( 0.914 -3.692 -0.021) 3.804 4.970 ( 0.914 3.692 -0.021) 3.804 7.022 ( -0.390 -1.609 0.248) 1.674 7.022 ( -0.390 1.609 0.248) 1.674 7.040 ( -0.692 -2.070 -0.266) 2.199 7.040 ( -0.692 2.070 -0.266) 2.199 7.864 ( 3.247 -1.628 0.841) 3.728 7.864 ( 3.247 1.628 0.841) 3.728 7.898 ( 2.793 -1.887 -0.704) 3.443 7.898 ( 2.793 1.887 -0.704) 3.443 8.207 ( 1.005 -2.266 0.242) 2.491 8.207 ( 1.005 2.266 0.242) 2.491 8.248 ( 0.466 -1.800 -0.347) 1.891 8.248 ( 0.466 1.800 -0.347) 1.891 ======================= Grid point 158 (63/64) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 9.592 -1.880 0.785) 9.806 1.269 ( 9.592 1.880 0.785) 9.806 1.339 ( 1.954 -1.768 -1.786) 3.184 1.339 ( 1.954 1.768 -1.786) 3.184 1.374 ( 1.499 -0.422 -0.055) 1.558 1.374 ( 1.499 0.422 -0.055) 1.558 1.485 ( -0.664 -2.617 1.263) 2.980 1.485 ( -0.664 2.617 1.263) 2.980 1.525 ( 1.965 -2.394 -0.316) 3.114 1.525 ( 1.965 2.394 -0.316) 3.114 1.847 ( -9.488 -0.918 0.052) 9.532 1.847 ( -9.488 0.918 0.052) 9.532 2.694 ( 2.696 -2.020 -0.180) 3.373 2.694 ( 2.696 2.020 -0.180) 3.373 2.750 ( 0.465 -3.818 0.357) 3.863 2.750 ( 0.465 3.818 0.357) 3.863 2.843 ( 0.707 -4.869 -0.517) 4.947 2.843 ( 0.707 4.869 -0.517) 4.947 2.879 ( -0.978 -2.856 0.320) 3.036 2.879 ( -0.978 2.856 0.320) 3.036 3.016 ( 0.488 -1.873 -0.051) 1.936 3.016 ( 0.488 1.873 -0.051) 1.937 3.025 ( 0.049 -1.982 0.143) 1.987 3.025 ( 0.049 1.982 0.143) 1.987 3.437 ( 1.159 -0.957 0.405) 1.557 3.437 ( 1.159 0.957 0.405) 1.557 3.450 ( 0.456 -1.380 -0.532) 1.548 3.450 ( 0.456 1.380 -0.532) 1.548 3.546 ( 0.902 -0.559 -0.548) 1.195 3.546 ( 0.902 0.559 -0.548) 1.195 3.591 ( -0.964 -0.949 0.501) 1.442 3.591 ( -0.964 0.949 0.501) 1.442 3.976 ( -0.239 -2.863 -0.019) 2.873 3.976 ( -0.239 2.863 -0.019) 2.873 4.001 ( -0.990 -3.809 0.166) 3.939 4.001 ( -0.990 3.809 0.166) 3.939 4.081 ( 0.329 -1.362 1.066) 1.761 4.081 ( 0.329 1.362 1.066) 1.761 4.114 ( -0.837 -1.966 -1.297) 2.499 4.114 ( -0.837 1.966 -1.297) 2.499 4.475 ( 2.404 -1.386 0.230) 2.785 4.475 ( 2.404 1.386 0.230) 2.785 4.502 ( 1.177 -1.386 -0.077) 1.820 4.502 ( 1.177 1.386 -0.077) 1.820 4.989 ( 0.971 -5.771 0.055) 5.852 4.989 ( 0.971 5.771 0.055) 5.852 4.990 ( 0.941 -5.893 -0.043) 5.968 4.990 ( 0.941 5.893 -0.043) 5.968 7.015 ( -0.290 -2.001 0.158) 2.028 7.015 ( -0.290 2.001 0.158) 2.028 7.024 ( -0.756 -2.276 -0.162) 2.404 7.024 ( -0.756 2.276 -0.162) 2.404 7.937 ( 3.550 -2.116 0.469) 4.160 7.937 ( 3.550 2.116 0.469) 4.160 7.957 ( 2.668 -2.294 -0.368) 3.538 7.957 ( 2.668 2.294 -0.368) 3.538 8.230 ( 1.173 -2.047 0.053) 2.360 8.230 ( 1.173 2.047 0.053) 2.360 8.255 ( 0.092 -1.699 -0.146) 1.708 8.255 ( 0.092 1.699 -0.146) 1.708 ======================= Grid point 160 (64/64) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( -1.144 -0.815 0.011) 1.404 1.347 ( 0.847 -0.718 0.011) 1.110 1.347 ( -0.846 0.718 0.011) 1.110 1.347 ( 1.144 0.815 0.011) 1.404 1.452 ( -3.044 -0.716 -0.315) 3.143 1.452 ( -2.831 0.447 -0.315) 2.883 1.452 ( 2.831 -0.447 -0.315) 2.883 1.452 ( 3.044 0.716 -0.315) 3.143 1.646 ( -9.804 -1.556 0.270) 9.931 1.646 ( -9.535 1.059 0.270) 9.598 1.646 ( 9.535 -1.059 0.270) 9.598 1.646 ( 9.804 1.556 0.270) 9.931 2.739 ( -0.787 -6.459 -0.046) 6.507 2.739 ( 0.478 -6.452 -0.046) 6.470 2.739 ( -0.478 6.452 -0.046) 6.470 2.739 ( 0.787 6.459 -0.046) 6.507 2.860 ( -0.322 -13.677 0.073) 13.681 2.860 ( 0.259 -13.677 0.073) 13.679 2.860 ( -0.259 13.677 0.073) 13.679 2.860 ( 0.323 13.677 0.073) 13.681 3.023 ( -0.123 -4.527 0.027) 4.529 3.023 ( 0.115 -4.527 0.027) 4.529 3.023 ( -0.115 4.527 0.027) 4.529 3.023 ( 0.123 4.527 0.027) 4.529 3.452 ( -0.313 -1.070 -0.098) 1.119 3.452 ( 0.309 -1.070 -0.098) 1.118 3.452 ( -0.309 1.070 -0.098) 1.118 3.452 ( 0.313 1.070 -0.098) 1.119 3.568 ( -0.437 -4.804 -0.073) 4.825 3.568 ( 0.126 -4.800 -0.073) 4.802 3.568 ( -0.126 4.800 -0.073) 4.802 3.568 ( 0.437 4.804 -0.073) 4.825 3.982 ( -0.280 -8.664 0.580) 8.688 3.982 ( 0.216 -8.664 0.580) 8.686 3.982 ( -0.216 8.664 0.580) 8.686 3.982 ( 0.280 8.664 0.580) 8.688 4.096 ( -0.952 -1.606 -0.539) 1.944 4.096 ( 0.898 -1.599 -0.539) 1.911 4.096 ( -0.898 1.599 -0.539) 1.911 4.096 ( 0.952 1.606 -0.539) 1.944 4.508 ( -0.508 -1.539 0.074) 1.622 4.508 ( 0.292 -1.525 0.074) 1.554 4.508 ( -0.292 1.525 0.074) 1.554 4.508 ( 0.508 1.539 0.074) 1.622 5.000 ( -0.038 -6.580 0.002) 6.580 5.000 ( 0.038 -6.580 0.002) 6.580 5.000 ( -0.037 6.580 0.002) 6.580 5.000 ( 0.038 6.580 0.002) 6.580 7.014 ( -0.196 -3.026 0.001) 3.032 7.014 ( 0.187 -3.026 0.001) 3.031 7.014 ( -0.187 3.026 0.001) 3.031 7.014 ( 0.196 3.026 0.001) 3.032 7.981 ( -0.453 -3.147 0.038) 3.180 7.981 ( 0.409 -3.146 0.038) 3.173 7.981 ( -0.409 3.146 0.038) 3.173 7.981 ( 0.453 3.147 0.038) 3.180 8.249 ( -0.423 -3.252 -0.039) 3.279 8.249 ( 0.315 -3.249 -0.039) 3.264 8.249 ( -0.315 3.249 -0.039) 3.264 8.249 ( 0.423 3.252 -0.039) 3.279 =================== 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 3/15120 10.0 8.301 11.772 5.048 0.000 0.000 -0.000 3/15120 20.0 3.251 6.883 1.940 0.000 0.000 -0.000 3/15120 30.0 1.954 5.097 1.153 0.000 0.000 -0.000 3/15120 40.0 1.387 4.211 0.816 0.000 0.000 -0.000 3/15120 50.0 1.077 3.629 0.633 0.000 0.000 -0.000 3/15120 60.0 0.882 3.192 0.517 0.000 0.000 -0.000 3/15120 70.0 0.748 2.847 0.438 0.000 0.000 -0.000 3/15120 80.0 0.650 2.567 0.380 0.000 0.000 -0.000 3/15120 90.0 0.575 2.337 0.336 0.000 0.000 -0.000 3/15120 100.0 0.516 2.145 0.301 0.000 0.000 -0.000 3/15120 110.0 0.468 1.982 0.273 0.000 0.000 -0.000 3/15120 120.0 0.429 1.842 0.250 0.000 0.000 -0.000 3/15120 130.0 0.395 1.720 0.230 0.000 0.000 -0.000 3/15120 140.0 0.367 1.613 0.213 0.000 0.000 -0.000 3/15120 150.0 0.342 1.519 0.199 0.000 0.000 -0.000 3/15120 160.0 0.321 1.434 0.186 0.000 0.000 -0.000 3/15120 170.0 0.302 1.359 0.175 0.000 0.000 -0.000 3/15120 180.0 0.285 1.291 0.165 0.000 0.000 -0.000 3/15120 190.0 0.270 1.229 0.157 0.000 0.000 -0.000 3/15120 200.0 0.257 1.173 0.149 0.000 0.000 -0.000 3/15120 210.0 0.244 1.122 0.142 0.000 0.000 -0.000 3/15120 220.0 0.233 1.075 0.135 0.000 0.000 -0.000 3/15120 230.0 0.223 1.031 0.129 0.000 0.000 -0.000 3/15120 240.0 0.214 0.991 0.124 0.000 0.000 -0.000 3/15120 250.0 0.205 0.954 0.119 0.000 0.000 -0.000 3/15120 260.0 0.197 0.920 0.114 0.000 0.000 -0.000 3/15120 270.0 0.190 0.888 0.110 0.000 0.000 -0.000 3/15120 280.0 0.183 0.858 0.106 0.000 0.000 -0.000 3/15120 290.0 0.177 0.830 0.102 0.000 0.000 -0.000 3/15120 300.0 0.171 0.803 0.099 0.000 0.000 -0.000 3/15120 310.0 0.166 0.779 0.096 0.000 0.000 -0.000 3/15120 320.0 0.160 0.755 0.093 0.000 0.000 -0.000 3/15120 330.0 0.156 0.734 0.090 0.000 0.000 -0.000 3/15120 340.0 0.151 0.713 0.087 0.000 0.000 -0.000 3/15120 350.0 0.147 0.693 0.085 0.000 0.000 -0.000 3/15120 360.0 0.143 0.675 0.082 0.000 0.000 -0.000 3/15120 370.0 0.139 0.657 0.080 0.000 0.000 -0.000 3/15120 380.0 0.135 0.640 0.078 0.000 0.000 -0.000 3/15120 390.0 0.132 0.625 0.076 0.000 0.000 -0.000 3/15120 400.0 0.128 0.609 0.074 0.000 0.000 -0.000 3/15120 410.0 0.125 0.595 0.072 0.000 0.000 -0.000 3/15120 420.0 0.122 0.581 0.071 0.000 0.000 -0.000 3/15120 430.0 0.119 0.568 0.069 0.000 0.000 -0.000 3/15120 440.0 0.117 0.556 0.067 0.000 0.000 -0.000 3/15120 450.0 0.114 0.544 0.066 0.000 0.000 -0.000 3/15120 460.0 0.112 0.532 0.065 0.000 0.000 -0.000 3/15120 470.0 0.109 0.521 0.063 0.000 0.000 -0.000 3/15120 480.0 0.107 0.510 0.062 0.000 0.000 -0.000 3/15120 490.0 0.105 0.500 0.061 0.000 0.000 -0.000 3/15120 500.0 0.103 0.490 0.059 0.000 0.000 -0.000 3/15120 510.0 0.101 0.481 0.058 0.000 0.000 -0.000 3/15120 520.0 0.099 0.472 0.057 0.000 0.000 -0.000 3/15120 530.0 0.097 0.463 0.056 0.000 0.000 -0.000 3/15120 540.0 0.095 0.455 0.055 0.000 0.000 -0.000 3/15120 550.0 0.093 0.447 0.054 0.000 0.000 -0.000 3/15120 560.0 0.092 0.439 0.053 0.000 0.000 -0.000 3/15120 570.0 0.090 0.431 0.052 0.000 0.000 -0.000 3/15120 580.0 0.089 0.424 0.051 0.000 0.000 -0.000 3/15120 590.0 0.087 0.417 0.050 0.000 0.000 -0.000 3/15120 600.0 0.086 0.410 0.049 0.000 0.000 -0.000 3/15120 610.0 0.084 0.403 0.049 0.000 0.000 -0.000 3/15120 620.0 0.083 0.397 0.048 0.000 0.000 -0.000 3/15120 630.0 0.082 0.391 0.047 0.000 0.000 -0.000 3/15120 640.0 0.080 0.385 0.046 0.000 0.000 -0.000 3/15120 650.0 0.079 0.379 0.046 0.000 0.000 -0.000 3/15120 660.0 0.078 0.373 0.045 0.000 0.000 -0.000 3/15120 670.0 0.077 0.368 0.044 0.000 0.000 -0.000 3/15120 680.0 0.076 0.363 0.044 0.000 0.000 -0.000 3/15120 690.0 0.074 0.357 0.043 0.000 0.000 -0.000 3/15120 700.0 0.073 0.352 0.042 0.000 0.000 -0.000 3/15120 710.0 0.072 0.347 0.042 0.000 0.000 -0.000 3/15120 720.0 0.071 0.343 0.041 0.000 0.000 -0.000 3/15120 730.0 0.070 0.338 0.041 0.000 0.000 -0.000 3/15120 740.0 0.069 0.333 0.040 0.000 0.000 -0.000 3/15120 750.0 0.069 0.329 0.040 0.000 0.000 -0.000 3/15120 760.0 0.068 0.325 0.039 0.000 0.000 -0.000 3/15120 770.0 0.067 0.321 0.039 0.000 0.000 -0.000 3/15120 780.0 0.066 0.317 0.038 0.000 0.000 -0.000 3/15120 790.0 0.065 0.313 0.038 0.000 0.000 -0.000 3/15120 800.0 0.064 0.309 0.037 0.000 0.000 -0.000 3/15120 810.0 0.063 0.305 0.037 0.000 0.000 -0.000 3/15120 820.0 0.063 0.301 0.036 0.000 0.000 -0.000 3/15120 830.0 0.062 0.298 0.036 0.000 0.000 -0.000 3/15120 840.0 0.061 0.294 0.035 0.000 0.000 -0.000 3/15120 850.0 0.060 0.291 0.035 0.000 0.000 -0.000 3/15120 860.0 0.060 0.287 0.035 0.000 0.000 -0.000 3/15120 870.0 0.059 0.284 0.034 0.000 0.000 -0.000 3/15120 880.0 0.058 0.281 0.034 0.000 0.000 -0.000 3/15120 890.0 0.058 0.278 0.033 0.000 0.000 -0.000 3/15120 900.0 0.057 0.275 0.033 0.000 0.000 -0.000 3/15120 910.0 0.057 0.272 0.033 0.000 0.000 -0.000 3/15120 920.0 0.056 0.269 0.032 0.000 0.000 -0.000 3/15120 930.0 0.055 0.266 0.032 0.000 0.000 -0.000 3/15120 940.0 0.055 0.263 0.032 0.000 0.000 -0.000 3/15120 950.0 0.054 0.260 0.031 0.000 0.000 -0.000 3/15120 960.0 0.054 0.258 0.031 0.000 0.000 -0.000 3/15120 970.0 0.053 0.255 0.031 0.000 0.000 -0.000 3/15120 980.0 0.052 0.252 0.030 0.000 0.000 -0.000 3/15120 990.0 0.052 0.250 0.030 0.000 0.000 -0.000 3/15120 1000.0 0.051 0.247 0.030 0.000 0.000 -0.000 3/15120 Thermal conductivity related properties were written into "kappa-m6143.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:20:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|