# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/7d15b669-b721-473b-b9b2-a951b5c85ee1/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Sr3DyRhO6 / R-3c (167) / materials id 18651](https://mdr.nims.go.jp/datasets/799c4f52-3a7a-450b-88d0-4685c2c10a6c) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 04:44:19]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3c (167)Number of symmetry operations in supercell: 36------------------------------ primitive cell ------------------------------Lattice vectors: a 4.857797820619790 2.804650879403607 3.752544679999996 b -4.857797820619780 2.804650879403607 3.752544679999996 c 0.000000000000005 -5.609301758807223 3.752544679999996Atomic positions (fractional): *1 O 0.79097946559514 0.58984867150668 0.45511456139947 15.999 2 O 0.58984867150668 0.45511456139947 0.79097946559514 15.999 3 O 0.45511456139947 0.79097946559515 0.58984867150668 15.999 4 O 0.04488543860053 0.91015132849332 0.70902053440486 15.999 5 O 0.91015132849332 0.70902053440486 0.04488543860053 15.999 6 O 0.70902053440486 0.04488543860053 0.91015132849332 15.999 7 O 0.20902053440486 0.41015132849332 0.54488543860053 15.999 8 O 0.41015132849332 0.54488543860053 0.20902053440485 15.999 9 O 0.54488543860053 0.20902053440486 0.41015132849332 15.999 10 O 0.95511456139947 0.08984867150668 0.29097946559514 15.999 11 O 0.29097946559514 0.95511456139947 0.08984867150668 15.999 12 O 0.08984867150668 0.29097946559515 0.95511456139947 15.999 *13 Sr 0.61904034624178 0.88095965375822 0.25000000000000 87.620 14 Sr 0.25000000000000 0.61904034624178 0.88095965375822 87.620 15 Sr 0.88095965375822 0.25000000000000 0.61904034624178 87.620 16 Sr 0.38095965375822 0.11904034624178 0.75000000000000 87.620 17 Sr 0.11904034624178 0.75000000000000 0.38095965375822 87.620 18 Sr 0.75000000000000 0.38095965375822 0.11904034624178 87.620 *19 Rh 0.50000000000000 0.50000000000000 0.50000000000000 102.906 20 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 *21 Dy 0.75000000000000 0.75000000000000 0.75000000000000 162.500 22 Dy 0.25000000000000 0.25000000000000 0.25000000000000 162.500-------------------------------- unit cell ---------------------------------Lattice vectors: a 9.715595641239570 0.000000000000000 0.000000000000000 b -4.857797820619785 8.413952638210830 0.000000000000000 c 0.000000000000000 0.000000000000000 11.257634039999999Atomic positions (fractional): *1 O 0.17899856609471 0.15686633810096 0.61198089950043 15.999 > 1 2 O 0.97786777200625 0.82100143390529 0.61198089950043 15.999 > 2 3 O 0.84313366189904 0.02213222799375 0.61198089950043 15.999 > 3 4 O 0.49019967143429 0.84566523276138 0.55468576716624 15.999 > 4 5 O 0.35546556132709 0.50980032856571 0.55468576716624 15.999 > 5 6 O 0.15433476723862 0.64453443867291 0.55468576716624 15.999 > 6 7 O 0.82100143390529 0.84313366189904 0.38801910049957 15.999 > 7 8 O 0.02213222799375 0.17899856609471 0.38801910049957 15.999 > 8 9 O 0.15686633810096 0.97786777200625 0.38801910049957 15.999 > 9 10 O 0.50980032856571 0.15433476723862 0.44531423283376 15.999 > 10 11 O 0.84566523276138 0.35546556132709 0.44531423283376 15.999 > 11 12 O 0.64453443867291 0.49019967143429 0.44531423283376 15.999 > 12 13 O 0.84566523276138 0.49019967143429 0.94531423283376 15.999 > 1 14 O 0.64453443867291 0.15433476723862 0.94531423283376 15.999 > 2 15 O 0.50980032856571 0.35546556132709 0.94531423283376 15.999 > 3 16 O 0.15686633810096 0.17899856609471 0.88801910049957 15.999 > 4 17 O 0.02213222799375 0.84313366189904 0.88801910049957 15.999 > 5 18 O 0.82100143390529 0.97786777200625 0.88801910049957 15.999 > 6 19 O 0.48766810057195 0.17646699523237 0.72135243383290 15.999 > 7 20 O 0.68879889466042 0.51233189942805 0.72135243383290 15.999 > 8 21 O 0.82353300476763 0.31120110533958 0.72135243383290 15.999 > 9 22 O 0.17646699523237 0.48766810057195 0.77864756616710 15.999 > 10 23 O 0.51233189942805 0.68879889466042 0.77864756616710 15.999 > 11 24 O 0.31120110533958 0.82353300476763 0.77864756616710 15.999 > 12 25 O 0.51233189942805 0.82353300476763 0.27864756616710 15.999 > 1 26 O 0.31120110533958 0.48766810057195 0.27864756616710 15.999 > 2 27 O 0.17646699523237 0.68879889466042 0.27864756616710 15.999 > 3 28 O 0.82353300476763 0.51233189942805 0.22135243383290 15.999 > 4 29 O 0.68879889466042 0.17646699523237 0.22135243383290 15.999 > 5 30 O 0.48766810057195 0.31120110533958 0.22135243383290 15.999 > 6 31 O 0.15433476723862 0.50980032856571 0.05468576716624 15.999 > 7 32 O 0.35546556132709 0.84566523276138 0.05468576716624 15.999 > 8 33 O 0.49019967143429 0.64453443867291 0.05468576716624 15.999 > 9 34 O 0.84313366189904 0.82100143390529 0.11198089950043 15.999 > 10 35 O 0.17899856609471 0.02213222799375 0.11198089950043 15.999 > 11 36 O 0.97786777200625 0.15686633810096 0.11198089950043 15.999 > 12 *37 Sr 0.03570701290845 0.33333333333333 0.58333333333333 87.620 > 13 38 Sr 0.66666666666667 0.70237367957512 0.58333333333333 87.620 > 14 39 Sr 0.29762632042488 0.96429298709155 0.58333333333333 87.620 > 15 40 Sr 0.96429298709155 0.66666666666667 0.41666666666667 87.620 > 16 41 Sr 0.70237367957512 0.03570701290845 0.41666666666667 87.620 > 17 42 Sr 0.33333333333333 0.29762632042488 0.41666666666667 87.620 > 18 43 Sr 0.70237367957512 0.66666666666667 0.91666666666667 87.620 > 13 44 Sr 0.33333333333333 0.03570701290845 0.91666666666667 87.620 > 14 45 Sr 0.96429298709155 0.29762632042488 0.91666666666667 87.620 > 15 46 Sr 0.63095965375822 0.00000000000000 0.75000000000000 87.620 > 16 47 Sr 0.36904034624178 0.36904034624178 0.75000000000000 87.620 > 17 48 Sr 0.00000000000000 0.63095965375822 0.75000000000000 87.620 > 18 49 Sr 0.36904034624178 0.00000000000000 0.25000000000000 87.620 > 13 50 Sr 0.00000000000000 0.36904034624178 0.25000000000000 87.620 > 14 51 Sr 0.63095965375822 0.63095965375822 0.25000000000000 87.620 > 15 52 Sr 0.29762632042488 0.33333333333333 0.08333333333333 87.620 > 16 53 Sr 0.03570701290845 0.70237367957512 0.08333333333333 87.620 > 17 54 Sr 0.66666666666667 0.96429298709155 0.08333333333333 87.620 > 18 *55 Rh 0.00000000000000 0.00000000000000 0.50000000000000 102.906 > 19 56 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 20 57 Rh 0.66666666666667 0.33333333333333 0.83333333333333 102.906 > 19 58 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 20 59 Rh 0.33333333333333 0.66666666666667 0.16666666666667 102.906 > 19 60 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 20 *61 Dy 0.00000000000000 0.00000000000000 0.75000000000000 162.500 > 21 62 Dy 0.00000000000000 0.00000000000000 0.25000000000000 162.500 > 22 63 Dy 0.66666666666667 0.33333333333333 0.08333333333333 162.500 > 21 64 Dy 0.66666666666667 0.33333333333333 0.58333333333333 162.500 > 22 65 Dy 0.33333333333333 0.66666666666667 0.41666666666667 162.500 > 21 66 Dy 0.33333333333333 0.66666666666667 0.91666666666667 162.500 > 22-------------------------------- super cell --------------------------------Lattice vectors: a 9.715595641239570 0.000000000000000 0.000000000000000 b -4.857797820619785 8.413952638210830 0.000000000000000 c 0.000000000000000 0.000000000000000 11.257634039999999Atomic positions (fractional): *1 O 0.17899856609471 0.15686633810096 0.61198089950043 15.999 > 1 2 O 0.97786777200625 0.82100143390529 0.61198089950043 15.999 > 2 3 O 0.84313366189904 0.02213222799375 0.61198089950043 15.999 > 3 4 O 0.49019967143429 0.84566523276138 0.55468576716624 15.999 > 4 5 O 0.35546556132709 0.50980032856571 0.55468576716624 15.999 > 5 6 O 0.15433476723862 0.64453443867291 0.55468576716624 15.999 > 6 7 O 0.82100143390529 0.84313366189904 0.38801910049957 15.999 > 7 8 O 0.02213222799375 0.17899856609471 0.38801910049957 15.999 > 8 9 O 0.15686633810096 0.97786777200625 0.38801910049957 15.999 > 9 10 O 0.50980032856571 0.15433476723862 0.44531423283376 15.999 > 10 11 O 0.84566523276138 0.35546556132709 0.44531423283376 15.999 > 11 12 O 0.64453443867291 0.49019967143429 0.44531423283376 15.999 > 12 13 O 0.84566523276138 0.49019967143429 0.94531423283376 15.999 > 1 14 O 0.64453443867291 0.15433476723862 0.94531423283376 15.999 > 2 15 O 0.50980032856571 0.35546556132709 0.94531423283376 15.999 > 3 16 O 0.15686633810096 0.17899856609471 0.88801910049957 15.999 > 4 17 O 0.02213222799375 0.84313366189904 0.88801910049957 15.999 > 5 18 O 0.82100143390529 0.97786777200625 0.88801910049957 15.999 > 6 19 O 0.48766810057195 0.17646699523237 0.72135243383290 15.999 > 7 20 O 0.68879889466042 0.51233189942805 0.72135243383290 15.999 > 8 21 O 0.82353300476763 0.31120110533958 0.72135243383290 15.999 > 9 22 O 0.17646699523237 0.48766810057195 0.77864756616710 15.999 > 10 23 O 0.51233189942805 0.68879889466042 0.77864756616710 15.999 > 11 24 O 0.31120110533958 0.82353300476763 0.77864756616710 15.999 > 12 25 O 0.51233189942805 0.82353300476763 0.27864756616710 15.999 > 1 26 O 0.31120110533958 0.48766810057195 0.27864756616710 15.999 > 2 27 O 0.17646699523237 0.68879889466042 0.27864756616710 15.999 > 3 28 O 0.82353300476763 0.51233189942805 0.22135243383290 15.999 > 4 29 O 0.68879889466042 0.17646699523237 0.22135243383290 15.999 > 5 30 O 0.48766810057195 0.31120110533958 0.22135243383290 15.999 > 6 31 O 0.15433476723862 0.50980032856571 0.05468576716624 15.999 > 7 32 O 0.35546556132709 0.84566523276138 0.05468576716624 15.999 > 8 33 O 0.49019967143429 0.64453443867291 0.05468576716624 15.999 > 9 34 O 0.84313366189904 0.82100143390529 0.11198089950043 15.999 > 10 35 O 0.17899856609471 0.02213222799375 0.11198089950043 15.999 > 11 36 O 0.97786777200625 0.15686633810096 0.11198089950043 15.999 > 12 *37 Sr 0.03570701290845 0.33333333333333 0.58333333333333 87.620 > 13 38 Sr 0.66666666666667 0.70237367957512 0.58333333333333 87.620 > 14 39 Sr 0.29762632042488 0.96429298709155 0.58333333333333 87.620 > 15 40 Sr 0.96429298709155 0.66666666666667 0.41666666666667 87.620 > 16 41 Sr 0.70237367957512 0.03570701290845 0.41666666666667 87.620 > 17 42 Sr 0.33333333333333 0.29762632042488 0.41666666666667 87.620 > 18 43 Sr 0.70237367957512 0.66666666666667 0.91666666666667 87.620 > 13 44 Sr 0.33333333333333 0.03570701290845 0.91666666666667 87.620 > 14 45 Sr 0.96429298709155 0.29762632042488 0.91666666666667 87.620 > 15 46 Sr 0.63095965375822 0.00000000000000 0.75000000000000 87.620 > 16 47 Sr 0.36904034624178 0.36904034624178 0.75000000000000 87.620 > 17 48 Sr 0.00000000000000 0.63095965375822 0.75000000000000 87.620 > 18 49 Sr 0.36904034624178 0.00000000000000 0.25000000000000 87.620 > 13 50 Sr 0.00000000000000 0.36904034624178 0.25000000000000 87.620 > 14 51 Sr 0.63095965375822 0.63095965375822 0.25000000000000 87.620 > 15 52 Sr 0.29762632042488 0.33333333333333 0.08333333333333 87.620 > 16 53 Sr 0.03570701290845 0.70237367957512 0.08333333333333 87.620 > 17 54 Sr 0.66666666666667 0.96429298709155 0.08333333333333 87.620 > 18 *55 Rh 0.00000000000000 0.00000000000000 0.50000000000000 102.906 > 19 56 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 20 57 Rh 0.66666666666667 0.33333333333333 0.83333333333333 102.906 > 19 58 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 20 59 Rh 0.33333333333333 0.66666666666667 0.16666666666667 102.906 > 19 60 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 20 *61 Dy 0.00000000000000 0.00000000000000 0.75000000000000 162.500 > 21 62 Dy 0.00000000000000 0.00000000000000 0.25000000000000 162.500 > 22 63 Dy 0.66666666666667 0.33333333333333 0.08333333333333 162.500 > 21 64 Dy 0.66666666666667 0.33333333333333 0.58333333333333 162.500 > 22 65 Dy 0.33333333333333 0.66666666666667 0.41666666666667 162.500 > 21 66 Dy 0.33333333333333 0.66666666666667 0.91666666666667 162.500 > 22----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.6453995 -0.0000000 0.0000000 0.0000000 4.6453995 0.0000000 0.0000000 0.0000000 5.6114374-------------------------- Born effective charges -------------------------- 1 O -1.7618555 -0.4258076 -0.2126051 -0.4790344 -2.0994173 -0.3129933 -0.2232247 -0.3813128 -2.4287275 2 O -1.6232188 0.3989924 -0.1647576 0.3457656 -2.2380540 0.3406181 -0.2186142 0.3839746 -2.4287275 3 O -2.4068349 0.1066553 0.3773627 0.0534286 -1.4544379 -0.0276248 0.4418389 -0.0026618 -2.4287275 4 O -1.6232188 -0.3989924 0.1647576 -0.3457656 -2.2380540 0.3406181 0.2186142 0.3839746 -2.4287275 5 O -1.7618555 0.4258076 0.2126051 0.4790344 -2.0994173 -0.3129933 0.2232247 -0.3813128 -2.4287275 6 O -2.4068349 -0.1066553 -0.3773627 -0.0534286 -1.4544379 -0.0276248 -0.4418389 -0.0026618 -2.4287275 7 O -1.7618555 -0.4258076 -0.2126051 -0.4790344 -2.0994173 -0.3129933 -0.2232247 -0.3813128 -2.4287275 8 O -1.6232188 0.3989924 -0.1647576 0.3457656 -2.2380540 0.3406181 -0.2186142 0.3839746 -2.4287275 9 O -2.4068349 0.1066553 0.3773627 0.0534286 -1.4544379 -0.0276248 0.4418389 -0.0026618 -2.4287275 10 O -1.6232188 -0.3989924 0.1647576 -0.3457656 -2.2380540 0.3406181 0.2186142 0.3839746 -2.4287275 11 O -2.4068349 -0.1066553 -0.3773627 -0.0534286 -1.4544379 -0.0276248 -0.4418389 -0.0026618 -2.4287275 12 O -1.7618555 0.4258076 0.2126051 0.4790344 -2.0994173 -0.3129933 0.2232247 -0.3813128 -2.4287275 13 Sr 2.7101705 0.0000000 -0.0000000 0.0000000 2.9489096 0.3834990 -0.0000000 0.2764459 2.3683015 14 Sr 2.8892248 0.1033771 -0.3321199 0.1033771 2.7698553 -0.1917495 -0.2394092 -0.1382229 2.3683015 15 Sr 2.8892248 -0.1033771 0.3321199 -0.1033771 2.7698553 -0.1917495 0.2394092 -0.1382229 2.3683015 16 Sr 2.7101705 0.0000000 -0.0000000 0.0000000 2.9489096 0.3834990 -0.0000000 0.2764459 2.3683015 17 Sr 2.8892248 -0.1033771 0.3321199 -0.1033771 2.7698553 -0.1917495 0.2394092 -0.1382229 2.3683015 18 Sr 2.8892248 0.1033771 -0.3321199 0.1033771 2.7698553 -0.1917495 -0.2394092 -0.1382229 2.3683015 19 Rh 0.9447061 0.0821788 -0.0000000 -0.0821788 0.9447061 0.0000000 -0.0000000 0.0000000 1.1326583 20 Rh 0.9447061 -0.0821788 -0.0000000 0.0821788 0.9447061 0.0000000 -0.0000000 0.0000000 1.1326583 21 Dy 2.1504919 0.0000000 -0.0000000 0.0000000 2.1504919 0.0000000 -0.0000000 0.0000000 6.3348025 22 Dy 2.1504919 0.0000000 -0.0000000 0.0000000 2.1504919 0.0000000 -0.0000000 0.0000000 6.3348025----------------------------------------------------------------------------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: 198/198Permutation basis: 8193/8193Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 592Number of blocks in projector: 300Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 275Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 234Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 83Use standard eigh solver.Tree of FC basis block matrices:- (592, 573), data: False|-- (83, 79), data: True|-- (234, 228), data: True|-- (275, 266), data: True-----Solver_atoms: 1 -- 66 / 66Time (Solver_compr_matrix_reshape): 0.003Solver_block: 100 / 240 - Time: 0.326Solver_block: 200 / 240 - Time: 0.329Solver_block: 240 / 240 - Time: 0.200Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.957--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 198/198Permutation basis: 8193/8193Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 592Number of blocks in projector: 300Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 275Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 234Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 83Use standard eigh solver.Tree of FC basis block matrices:- (592, 573), data: False|-- (83, 79), data: True|-- (234, 228), data: True|-- (275, 266), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 04:44:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 04:44:28]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [1 1 1]Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3c (167)------------------------------ primitive cell ------------------------------Lattice vectors: a 4.857797820619790 2.804650879403607 3.752544679999996 b -4.857797820619780 2.804650879403607 3.752544679999996 c 0.000000000000005 -5.609301758807223 3.752544679999996Atomic positions (fractional): 1 O 0.79097946559514 0.58984867150668 0.45511456139947 15.999 2 O 0.58984867150668 0.45511456139947 0.79097946559514 15.999 3 O 0.45511456139947 0.79097946559515 0.58984867150668 15.999 4 O 0.04488543860053 0.91015132849332 0.70902053440486 15.999 5 O 0.91015132849332 0.70902053440486 0.04488543860053 15.999 6 O 0.70902053440486 0.04488543860053 0.91015132849332 15.999 7 O 0.20902053440486 0.41015132849332 0.54488543860053 15.999 8 O 0.41015132849332 0.54488543860053 0.20902053440485 15.999 9 O 0.54488543860053 0.20902053440486 0.41015132849332 15.999 10 O 0.95511456139947 0.08984867150668 0.29097946559514 15.999 11 O 0.29097946559514 0.95511456139947 0.08984867150668 15.999 12 O 0.08984867150668 0.29097946559515 0.95511456139947 15.999 13 Sr 0.61904034624178 0.88095965375822 0.25000000000000 87.620 14 Sr 0.25000000000000 0.61904034624178 0.88095965375822 87.620 15 Sr 0.88095965375822 0.25000000000000 0.61904034624178 87.620 16 Sr 0.38095965375822 0.11904034624178 0.75000000000000 87.620 17 Sr 0.11904034624178 0.75000000000000 0.38095965375822 87.620 18 Sr 0.75000000000000 0.38095965375822 0.11904034624178 87.620 19 Rh 0.50000000000000 0.50000000000000 0.50000000000000 102.906 20 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 21 Dy 0.75000000000000 0.75000000000000 0.75000000000000 162.500 22 Dy 0.25000000000000 0.25000000000000 0.25000000000000 162.500-------------------------------- supercell ---------------------------------Lattice vectors: a 9.715595641239570 0.000000000000000 0.000000000000000 b -4.857797820619785 8.413952638210830 0.000000000000000 c 0.000000000000000 0.000000000000000 11.257634039999999Atomic positions (fractional): 1 O 0.17899856609471 0.15686633810096 0.61198089950043 15.999 > 1 2 O 0.97786777200625 0.82100143390529 0.61198089950043 15.999 > 2 3 O 0.84313366189904 0.02213222799375 0.61198089950043 15.999 > 3 4 O 0.49019967143429 0.84566523276138 0.55468576716624 15.999 > 4 5 O 0.35546556132709 0.50980032856571 0.55468576716624 15.999 > 5 6 O 0.15433476723862 0.64453443867291 0.55468576716624 15.999 > 6 7 O 0.82100143390529 0.84313366189904 0.38801910049957 15.999 > 7 8 O 0.02213222799375 0.17899856609471 0.38801910049957 15.999 > 8 9 O 0.15686633810096 0.97786777200625 0.38801910049957 15.999 > 9 10 O 0.50980032856571 0.15433476723862 0.44531423283376 15.999 > 10 11 O 0.84566523276138 0.35546556132709 0.44531423283376 15.999 > 11 12 O 0.64453443867291 0.49019967143429 0.44531423283376 15.999 > 12 13 O 0.84566523276138 0.49019967143429 0.94531423283376 15.999 > 1 14 O 0.64453443867291 0.15433476723862 0.94531423283376 15.999 > 2 15 O 0.50980032856571 0.35546556132709 0.94531423283376 15.999 > 3 16 O 0.15686633810096 0.17899856609471 0.88801910049957 15.999 > 4 17 O 0.02213222799375 0.84313366189904 0.88801910049957 15.999 > 5 18 O 0.82100143390529 0.97786777200625 0.88801910049957 15.999 > 6 19 O 0.48766810057195 0.17646699523237 0.72135243383290 15.999 > 7 20 O 0.68879889466042 0.51233189942805 0.72135243383290 15.999 > 8 21 O 0.82353300476763 0.31120110533958 0.72135243383290 15.999 > 9 22 O 0.17646699523237 0.48766810057195 0.77864756616710 15.999 > 10 23 O 0.51233189942805 0.68879889466042 0.77864756616710 15.999 > 11 24 O 0.31120110533958 0.82353300476763 0.77864756616710 15.999 > 12 25 O 0.51233189942805 0.82353300476763 0.27864756616710 15.999 > 1 26 O 0.31120110533958 0.48766810057195 0.27864756616710 15.999 > 2 27 O 0.17646699523237 0.68879889466042 0.27864756616710 15.999 > 3 28 O 0.82353300476763 0.51233189942805 0.22135243383290 15.999 > 4 29 O 0.68879889466042 0.17646699523237 0.22135243383290 15.999 > 5 30 O 0.48766810057195 0.31120110533958 0.22135243383290 15.999 > 6 31 O 0.15433476723862 0.50980032856571 0.05468576716624 15.999 > 7 32 O 0.35546556132709 0.84566523276138 0.05468576716624 15.999 > 8 33 O 0.49019967143429 0.64453443867291 0.05468576716624 15.999 > 9 34 O 0.84313366189904 0.82100143390529 0.11198089950043 15.999 > 10 35 O 0.17899856609471 0.02213222799375 0.11198089950043 15.999 > 11 36 O 0.97786777200625 0.15686633810096 0.11198089950043 15.999 > 12 37 Sr 0.03570701290845 0.33333333333333 0.58333333333333 87.620 > 37 38 Sr 0.66666666666667 0.70237367957512 0.58333333333333 87.620 > 38 39 Sr 0.29762632042488 0.96429298709155 0.58333333333333 87.620 > 39 40 Sr 0.96429298709155 0.66666666666667 0.41666666666667 87.620 > 40 41 Sr 0.70237367957512 0.03570701290845 0.41666666666667 87.620 > 41 42 Sr 0.33333333333333 0.29762632042488 0.41666666666667 87.620 > 42 43 Sr 0.70237367957512 0.66666666666667 0.91666666666667 87.620 > 37 44 Sr 0.33333333333333 0.03570701290845 0.91666666666667 87.620 > 38 45 Sr 0.96429298709155 0.29762632042488 0.91666666666667 87.620 > 39 46 Sr 0.63095965375822 0.00000000000000 0.75000000000000 87.620 > 40 47 Sr 0.36904034624178 0.36904034624178 0.75000000000000 87.620 > 41 48 Sr 0.00000000000000 0.63095965375822 0.75000000000000 87.620 > 42 49 Sr 0.36904034624178 0.00000000000000 0.25000000000000 87.620 > 37 50 Sr 0.00000000000000 0.36904034624178 0.25000000000000 87.620 > 38 51 Sr 0.63095965375822 0.63095965375822 0.25000000000000 87.620 > 39 52 Sr 0.29762632042488 0.33333333333333 0.08333333333333 87.620 > 40 53 Sr 0.03570701290845 0.70237367957512 0.08333333333333 87.620 > 41 54 Sr 0.66666666666667 0.96429298709155 0.08333333333333 87.620 > 42 55 Rh 0.00000000000000 0.00000000000000 0.50000000000000 102.906 > 55 56 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 56 57 Rh 0.66666666666667 0.33333333333333 0.83333333333333 102.906 > 55 58 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 56 59 Rh 0.33333333333333 0.66666666666667 0.16666666666667 102.906 > 55 60 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 56 61 Dy 0.00000000000000 0.00000000000000 0.75000000000000 162.500 > 61 62 Dy 0.00000000000000 0.00000000000000 0.25000000000000 162.500 > 62 63 Dy 0.66666666666667 0.33333333333333 0.08333333333333 162.500 > 61 64 Dy 0.66666666666667 0.33333333333333 0.58333333333333 162.500 > 62 65 Dy 0.33333333333333 0.66666666666667 0.41666666666667 162.500 > 61 66 Dy 0.33333333333333 0.66666666666667 0.91666666666667 162.500 > 62----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.6453995 -0.0000000 0.0000000 0.0000000 4.6453995 0.0000000 0.0000000 0.0000000 5.6114374-------------------------- Born effective charges -------------------------- 1 O -1.7618555 -0.4258076 -0.2126051 -0.4790344 -2.0994173 -0.3129933 -0.2232247 -0.3813128 -2.4287275 2 O -1.6232188 0.3989924 -0.1647576 0.3457656 -2.2380540 0.3406181 -0.2186142 0.3839746 -2.4287275 3 O -2.4068349 0.1066553 0.3773627 0.0534286 -1.4544379 -0.0276248 0.4418389 -0.0026618 -2.4287275 4 O -1.6232188 -0.3989924 0.1647576 -0.3457656 -2.2380540 0.3406181 0.2186142 0.3839746 -2.4287275 5 O -1.7618555 0.4258076 0.2126051 0.4790344 -2.0994173 -0.3129933 0.2232247 -0.3813128 -2.4287275 6 O -2.4068349 -0.1066553 -0.3773627 -0.0534286 -1.4544379 -0.0276248 -0.4418389 -0.0026618 -2.4287275 7 O -1.7618555 -0.4258076 -0.2126051 -0.4790344 -2.0994173 -0.3129933 -0.2232247 -0.3813128 -2.4287275 8 O -1.6232188 0.3989924 -0.1647576 0.3457656 -2.2380540 0.3406181 -0.2186142 0.3839746 -2.4287275 9 O -2.4068349 0.1066553 0.3773627 0.0534286 -1.4544379 -0.0276248 0.4418389 -0.0026618 -2.4287275 10 O -1.6232188 -0.3989924 0.1647576 -0.3457656 -2.2380540 0.3406181 0.2186142 0.3839746 -2.4287275 11 O -2.4068349 -0.1066553 -0.3773627 -0.0534286 -1.4544379 -0.0276248 -0.4418389 -0.0026618 -2.4287275 12 O -1.7618555 0.4258076 0.2126051 0.4790344 -2.0994173 -0.3129933 0.2232247 -0.3813128 -2.4287275 13 Sr 2.7101705 0.0000000 -0.0000000 0.0000000 2.9489096 0.3834990 -0.0000000 0.2764459 2.3683015 14 Sr 2.8892248 0.1033771 -0.3321199 0.1033771 2.7698553 -0.1917495 -0.2394092 -0.1382229 2.3683015 15 Sr 2.8892248 -0.1033771 0.3321199 -0.1033771 2.7698553 -0.1917495 0.2394092 -0.1382229 2.3683015 16 Sr 2.7101705 0.0000000 -0.0000000 0.0000000 2.9489096 0.3834990 -0.0000000 0.2764459 2.3683015 17 Sr 2.8892248 -0.1033771 0.3321199 -0.1033771 2.7698553 -0.1917495 0.2394092 -0.1382229 2.3683015 18 Sr 2.8892248 0.1033771 -0.3321199 0.1033771 2.7698553 -0.1917495 -0.2394092 -0.1382229 2.3683015 19 Rh 0.9447061 0.0821788 -0.0000000 -0.0821788 0.9447061 0.0000000 -0.0000000 0.0000000 1.1326583 20 Rh 0.9447061 -0.0821788 -0.0000000 0.0821788 0.9447061 0.0000000 -0.0000000 0.0000000 1.1326583 21 Dy 2.1504919 0.0000000 -0.0000000 0.0000000 2.1504919 0.0000000 -0.0000000 0.0000000 6.3348025 22 Dy 2.1504919 0.0000000 -0.0000000 0.0000000 2.1504919 0.0000000 -0.0000000 0.0000000 6.3348025----------------------------------------------------------------------------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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 37, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 55, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 61, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 (yzy) 0.00000000 (yzy) 0.00000000 (yyz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency 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 04:44:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 04:44:35]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [1 1 1]Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3c (167)------------------------------ primitive cell ------------------------------Lattice vectors: a 4.857797820619790 2.804650879403607 3.752544679999996 b -4.857797820619780 2.804650879403607 3.752544679999996 c 0.000000000000005 -5.609301758807223 3.752544679999996Atomic positions (fractional): 1 O 0.79097946559514 0.58984867150668 0.45511456139947 15.999 2 O 0.58984867150668 0.45511456139947 0.79097946559514 15.999 3 O 0.45511456139947 0.79097946559515 0.58984867150668 15.999 4 O 0.04488543860053 0.91015132849332 0.70902053440486 15.999 5 O 0.91015132849332 0.70902053440486 0.04488543860053 15.999 6 O 0.70902053440486 0.04488543860053 0.91015132849332 15.999 7 O 0.20902053440486 0.41015132849332 0.54488543860053 15.999 8 O 0.41015132849332 0.54488543860053 0.20902053440485 15.999 9 O 0.54488543860053 0.20902053440486 0.41015132849332 15.999 10 O 0.95511456139947 0.08984867150668 0.29097946559514 15.999 11 O 0.29097946559514 0.95511456139947 0.08984867150668 15.999 12 O 0.08984867150668 0.29097946559515 0.95511456139947 15.999 13 Sr 0.61904034624178 0.88095965375822 0.25000000000000 87.620 14 Sr 0.25000000000000 0.61904034624178 0.88095965375822 87.620 15 Sr 0.88095965375822 0.25000000000000 0.61904034624178 87.620 16 Sr 0.38095965375822 0.11904034624178 0.75000000000000 87.620 17 Sr 0.11904034624178 0.75000000000000 0.38095965375822 87.620 18 Sr 0.75000000000000 0.38095965375822 0.11904034624178 87.620 19 Rh 0.50000000000000 0.50000000000000 0.50000000000000 102.906 20 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 21 Dy 0.75000000000000 0.75000000000000 0.75000000000000 162.500 22 Dy 0.25000000000000 0.25000000000000 0.25000000000000 162.500-------------------------------- supercell ---------------------------------Lattice vectors: a 9.715595641239570 0.000000000000000 0.000000000000000 b -4.857797820619785 8.413952638210830 0.000000000000000 c 0.000000000000000 0.000000000000000 11.257634039999999Atomic positions (fractional): 1 O 0.17899856609471 0.15686633810096 0.61198089950043 15.999 > 1 2 O 0.97786777200625 0.82100143390529 0.61198089950043 15.999 > 2 3 O 0.84313366189904 0.02213222799375 0.61198089950043 15.999 > 3 4 O 0.49019967143429 0.84566523276138 0.55468576716624 15.999 > 4 5 O 0.35546556132709 0.50980032856571 0.55468576716624 15.999 > 5 6 O 0.15433476723862 0.64453443867291 0.55468576716624 15.999 > 6 7 O 0.82100143390529 0.84313366189904 0.38801910049957 15.999 > 7 8 O 0.02213222799375 0.17899856609471 0.38801910049957 15.999 > 8 9 O 0.15686633810096 0.97786777200625 0.38801910049957 15.999 > 9 10 O 0.50980032856571 0.15433476723862 0.44531423283376 15.999 > 10 11 O 0.84566523276138 0.35546556132709 0.44531423283376 15.999 > 11 12 O 0.64453443867291 0.49019967143429 0.44531423283376 15.999 > 12 13 O 0.84566523276138 0.49019967143429 0.94531423283376 15.999 > 1 14 O 0.64453443867291 0.15433476723862 0.94531423283376 15.999 > 2 15 O 0.50980032856571 0.35546556132709 0.94531423283376 15.999 > 3 16 O 0.15686633810096 0.17899856609471 0.88801910049957 15.999 > 4 17 O 0.02213222799375 0.84313366189904 0.88801910049957 15.999 > 5 18 O 0.82100143390529 0.97786777200625 0.88801910049957 15.999 > 6 19 O 0.48766810057195 0.17646699523237 0.72135243383290 15.999 > 7 20 O 0.68879889466042 0.51233189942805 0.72135243383290 15.999 > 8 21 O 0.82353300476763 0.31120110533958 0.72135243383290 15.999 > 9 22 O 0.17646699523237 0.48766810057195 0.77864756616710 15.999 > 10 23 O 0.51233189942805 0.68879889466042 0.77864756616710 15.999 > 11 24 O 0.31120110533958 0.82353300476763 0.77864756616710 15.999 > 12 25 O 0.51233189942805 0.82353300476763 0.27864756616710 15.999 > 1 26 O 0.31120110533958 0.48766810057195 0.27864756616710 15.999 > 2 27 O 0.17646699523237 0.68879889466042 0.27864756616710 15.999 > 3 28 O 0.82353300476763 0.51233189942805 0.22135243383290 15.999 > 4 29 O 0.68879889466042 0.17646699523237 0.22135243383290 15.999 > 5 30 O 0.48766810057195 0.31120110533958 0.22135243383290 15.999 > 6 31 O 0.15433476723862 0.50980032856571 0.05468576716624 15.999 > 7 32 O 0.35546556132709 0.84566523276138 0.05468576716624 15.999 > 8 33 O 0.49019967143429 0.64453443867291 0.05468576716624 15.999 > 9 34 O 0.84313366189904 0.82100143390529 0.11198089950043 15.999 > 10 35 O 0.17899856609471 0.02213222799375 0.11198089950043 15.999 > 11 36 O 0.97786777200625 0.15686633810096 0.11198089950043 15.999 > 12 37 Sr 0.03570701290845 0.33333333333333 0.58333333333333 87.620 > 37 38 Sr 0.66666666666667 0.70237367957512 0.58333333333333 87.620 > 38 39 Sr 0.29762632042488 0.96429298709155 0.58333333333333 87.620 > 39 40 Sr 0.96429298709155 0.66666666666667 0.41666666666667 87.620 > 40 41 Sr 0.70237367957512 0.03570701290845 0.41666666666667 87.620 > 41 42 Sr 0.33333333333333 0.29762632042488 0.41666666666667 87.620 > 42 43 Sr 0.70237367957512 0.66666666666667 0.91666666666667 87.620 > 37 44 Sr 0.33333333333333 0.03570701290845 0.91666666666667 87.620 > 38 45 Sr 0.96429298709155 0.29762632042488 0.91666666666667 87.620 > 39 46 Sr 0.63095965375822 0.00000000000000 0.75000000000000 87.620 > 40 47 Sr 0.36904034624178 0.36904034624178 0.75000000000000 87.620 > 41 48 Sr 0.00000000000000 0.63095965375822 0.75000000000000 87.620 > 42 49 Sr 0.36904034624178 0.00000000000000 0.25000000000000 87.620 > 37 50 Sr 0.00000000000000 0.36904034624178 0.25000000000000 87.620 > 38 51 Sr 0.63095965375822 0.63095965375822 0.25000000000000 87.620 > 39 52 Sr 0.29762632042488 0.33333333333333 0.08333333333333 87.620 > 40 53 Sr 0.03570701290845 0.70237367957512 0.08333333333333 87.620 > 41 54 Sr 0.66666666666667 0.96429298709155 0.08333333333333 87.620 > 42 55 Rh 0.00000000000000 0.00000000000000 0.50000000000000 102.906 > 55 56 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 56 57 Rh 0.66666666666667 0.33333333333333 0.83333333333333 102.906 > 55 58 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 56 59 Rh 0.33333333333333 0.66666666666667 0.16666666666667 102.906 > 55 60 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 56 61 Dy 0.00000000000000 0.00000000000000 0.75000000000000 162.500 > 61 62 Dy 0.00000000000000 0.00000000000000 0.25000000000000 162.500 > 62 63 Dy 0.66666666666667 0.33333333333333 0.08333333333333 162.500 > 61 64 Dy 0.66666666666667 0.33333333333333 0.58333333333333 162.500 > 62 65 Dy 0.33333333333333 0.66666666666667 0.41666666666667 162.500 > 61 66 Dy 0.33333333333333 0.66666666666667 0.91666666666667 162.500 > 62----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 4.6453995 -0.0000000 0.0000000 0.0000000 4.6453995 0.0000000 0.0000000 0.0000000 5.6114374-------------------------- Born effective charges -------------------------- 1 O -1.7618555 -0.4258076 -0.2126051 -0.4790344 -2.0994173 -0.3129933 -0.2232247 -0.3813128 -2.4287275 2 O -1.6232188 0.3989924 -0.1647576 0.3457656 -2.2380540 0.3406181 -0.2186142 0.3839746 -2.4287275 3 O -2.4068349 0.1066553 0.3773627 0.0534286 -1.4544379 -0.0276248 0.4418389 -0.0026618 -2.4287275 4 O -1.6232188 -0.3989924 0.1647576 -0.3457656 -2.2380540 0.3406181 0.2186142 0.3839746 -2.4287275 5 O -1.7618555 0.4258076 0.2126051 0.4790344 -2.0994173 -0.3129933 0.2232247 -0.3813128 -2.4287275 6 O -2.4068349 -0.1066553 -0.3773627 -0.0534286 -1.4544379 -0.0276248 -0.4418389 -0.0026618 -2.4287275 7 O -1.7618555 -0.4258076 -0.2126051 -0.4790344 -2.0994173 -0.3129933 -0.2232247 -0.3813128 -2.4287275 8 O -1.6232188 0.3989924 -0.1647576 0.3457656 -2.2380540 0.3406181 -0.2186142 0.3839746 -2.4287275 9 O -2.4068349 0.1066553 0.3773627 0.0534286 -1.4544379 -0.0276248 0.4418389 -0.0026618 -2.4287275 10 O -1.6232188 -0.3989924 0.1647576 -0.3457656 -2.2380540 0.3406181 0.2186142 0.3839746 -2.4287275 11 O -2.4068349 -0.1066553 -0.3773627 -0.0534286 -1.4544379 -0.0276248 -0.4418389 -0.0026618 -2.4287275 12 O -1.7618555 0.4258076 0.2126051 0.4790344 -2.0994173 -0.3129933 0.2232247 -0.3813128 -2.4287275 13 Sr 2.7101705 0.0000000 -0.0000000 0.0000000 2.9489096 0.3834990 -0.0000000 0.2764459 2.3683015 14 Sr 2.8892248 0.1033771 -0.3321199 0.1033771 2.7698553 -0.1917495 -0.2394092 -0.1382229 2.3683015 15 Sr 2.8892248 -0.1033771 0.3321199 -0.1033771 2.7698553 -0.1917495 0.2394092 -0.1382229 2.3683015 16 Sr 2.7101705 0.0000000 -0.0000000 0.0000000 2.9489096 0.3834990 -0.0000000 0.2764459 2.3683015 17 Sr 2.8892248 -0.1033771 0.3321199 -0.1033771 2.7698553 -0.1917495 0.2394092 -0.1382229 2.3683015 18 Sr 2.8892248 0.1033771 -0.3321199 0.1033771 2.7698553 -0.1917495 -0.2394092 -0.1382229 2.3683015 19 Rh 0.9447061 0.0821788 -0.0000000 -0.0821788 0.9447061 0.0000000 -0.0000000 0.0000000 1.1326583 20 Rh 0.9447061 -0.0821788 -0.0000000 0.0821788 0.9447061 0.0000000 -0.0000000 0.0000000 1.1326583 21 Dy 2.1504919 0.0000000 -0.0000000 0.0000000 2.1504919 0.0000000 -0.0000000 0.0000000 6.3348025 22 Dy 2.1504919 0.0000000 -0.0000000 0.0000000 2.1504919 0.0000000 -0.0000000 0.0000000 6.3348025----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000000 (yzy) 0.00000000 (yzy) 0.00000000 (yyz)Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 7 7 7 ]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: 0.62, Number of G-points: 287, Lambda: 0.14Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/44) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 44Calculating Gamma of ph-isotope with tetrahedron methodFrequency 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 2.825 ( 0.000 0.000 0.000) 0.000 2.825 ( 0.000 0.000 0.000) 0.000 3.351 ( 0.000 0.000 0.000) 0.000 3.404 ( 0.000 0.000 0.000) 0.000 3.543 ( 0.000 0.000 0.000) 0.000 3.543 ( 0.000 0.000 0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 3.736 ( 0.000 0.000 0.000) 0.000 3.736 ( 0.000 0.000 0.000) 0.000 3.961 ( 0.000 0.000 0.000) 0.000 4.207 ( 0.000 0.000 0.000) 0.000 4.312 ( 0.000 0.000 0.000) 0.000 4.312 ( 0.000 0.000 0.000) 0.000 4.592 ( 0.000 0.000 0.000) 0.000 4.592 ( 0.000 0.000 0.000) 0.000 4.778 ( 0.000 0.000 0.000) 0.000 4.778 ( 0.000 0.000 0.000) 0.000 4.995 ( 0.000 0.000 0.000) 0.000 4.995 ( 0.000 0.000 0.000) 0.000 5.041 ( 0.000 0.000 0.000) 0.000 5.546 ( 0.000 0.000 0.000) 0.000 5.554 ( 0.000 0.000 0.000) 0.000 5.554 ( 0.000 0.000 0.000) 0.000 5.974 ( 0.000 0.000 0.000) 0.000 5.974 ( 0.000 0.000 0.000) 0.000 6.201 ( 0.000 0.000 0.000) 0.000 6.464 ( 0.000 0.000 0.000) 0.000 6.664 ( 0.000 0.000 0.000) 0.000 6.705 ( 0.000 0.000 0.000) 0.000 7.299 ( 0.000 0.000 0.000) 0.000 7.563 ( 0.000 0.000 0.000) 0.000 7.563 ( 0.000 0.000 0.000) 0.000 8.548 ( 0.000 0.000 0.000) 0.000 9.000 ( 0.000 0.000 0.000) 0.000 9.000 ( 0.000 0.000 0.000) 0.000 9.251 ( 0.000 0.000 0.000) 0.000 9.251 ( 0.000 0.000 0.000) 0.000 10.159 ( 0.000 0.000 0.000) 0.000 10.159 ( 0.000 0.000 0.000) 0.000 10.990 ( 0.000 0.000 0.000) 0.000 10.990 ( 0.000 0.000 0.000) 0.000 11.517 ( 0.000 0.000 0.000) 0.000 11.517 ( 0.000 0.000 0.000) 0.000 11.587 ( 0.000 0.000 0.000) 0.000 11.591 ( 0.000 0.000 0.000) 0.000 11.591 ( 0.000 0.000 0.000) 0.000 12.021 ( 0.000 0.000 0.000) 0.000 12.289 ( 0.000 0.000 0.000) 0.000 12.289 ( 0.000 0.000 0.000) 0.000 13.850 ( 0.000 0.000 0.000) 0.000 14.331 ( 0.000 0.000 0.000) 0.000 14.530 ( 0.000 0.000 0.000) 0.000 14.821 ( 0.000 0.000 0.000) 0.000 14.821 ( 0.000 0.000 0.000) 0.000 15.569 ( 0.000 0.000 0.000) 0.000 15.569 ( 0.000 0.000 0.000) 0.000 15.841 ( 0.000 0.000 0.000) 0.000 15.841 ( 0.000 0.000 0.000) 0.000 15.920 ( 0.000 0.000 0.000) 0.000 16.017 ( 0.000 0.000 0.000) 0.000 16.017 ( 0.000 0.000 0.000) 0.000 16.262 ( 0.000 0.000 0.000) 0.000 17.198 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/44) =======================q-point: ( 0.14 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.562 ( 15.324 8.847 20.799) 27.308 0.644 ( 17.243 9.955 23.787) 31.020 1.189 ( 31.198 18.012 43.140) 56.203 2.784 ( -2.319 -1.339 -4.117) 4.911 2.858 ( 2.625 1.516 -1.236) 3.274 3.306 ( -5.514 -3.184 0.667) 6.402 3.415 ( 0.275 0.159 0.253) 0.406 3.452 ( -2.333 -1.347 -1.614) 3.140 3.546 ( -2.054 -1.186 3.227) 4.005 3.604 ( 0.070 0.041 2.442) 2.444 3.786 ( 5.139 2.967 -2.043) 6.276 3.795 ( 3.703 2.138 -1.428) 4.508 4.021 ( -2.714 -1.567 8.236) 8.812 4.191 ( -0.608 -0.351 -1.428) 1.591 4.342 ( -3.797 -2.192 1.788) 4.735 4.356 ( 2.468 1.425 1.765) 3.352 4.499 ( -5.096 -2.942 3.940) 7.081 4.518 ( -4.622 -2.669 -1.824) 5.641 4.791 ( 1.984 1.146 -4.270) 4.846 4.873 ( 6.642 3.835 -0.362) 7.678 4.981 ( 0.255 0.147 -6.681) 6.688 5.023 ( 1.667 0.963 -3.938) 4.384 5.312 ( 4.182 2.414 -10.136) 11.228 5.501 ( -1.098 -0.634 -3.406) 3.634 5.523 ( 2.423 1.399 -6.683) 7.245 5.767 ( 9.661 5.578 -24.649) 27.056 5.957 ( -1.712 -0.988 -0.577) 2.060 6.019 ( 14.800 8.545 -19.023) 25.572 6.128 ( -2.130 -1.230 -6.952) 7.375 6.343 ( -6.909 -3.989 -6.062) 10.020 6.776 ( 0.440 0.254 9.320) 9.333 7.289 ( -0.315 -0.182 7.987) 7.995 7.572 ( -2.807 -1.621 5.130) 6.068 7.623 ( 2.640 1.524 4.942) 5.807 7.832 ( -21.917 -12.654 29.237) 38.669 8.539 ( -3.731 -2.154 4.287) 6.078 8.735 ( -8.168 -4.716 -15.589) 18.219 9.182 ( 7.818 4.514 -14.676) 17.231 9.227 ( 1.325 0.765 8.094) 8.237 9.479 ( 8.440 4.873 9.581) 13.667 10.116 ( -5.392 -3.113 2.475) 6.700 10.233 ( 3.288 1.898 -6.608) 7.621 11.021 ( 1.732 1.000 2.047) 2.862 11.054 ( 1.912 1.104 6.990) 7.331 11.465 ( -2.938 -1.696 1.706) 3.797 11.495 ( -0.865 -0.499 -2.166) 2.385 11.594 ( 1.446 0.835 -1.832) 2.479 11.601 ( 0.096 0.055 1.527) 1.531 11.717 ( 7.302 4.216 2.867) 8.906 12.193 ( -4.447 -2.567 -2.662) 5.783 12.289 ( 2.587 1.494 -4.233) 5.181 12.752 ( -27.341 -15.785 36.223) 48.050 14.143 ( -17.634 -10.181 34.246) 39.842 14.381 ( 1.528 0.882 4.952) 5.257 14.547 ( 3.306 1.909 -2.586) 4.611 14.828 ( 1.022 0.590 -0.353) 1.231 15.385 ( -7.559 -4.364 7.806) 11.709 15.548 ( -5.098 -2.943 -2.348) 6.338 15.552 ( -1.828 -1.056 -0.040) 2.112 15.638 ( -2.956 -1.707 -7.180) 7.951 15.777 ( 0.323 0.187 -14.086) 14.091 16.005 ( 0.707 0.408 -3.058) 3.165 16.288 ( 7.923 4.574 13.387) 16.215 16.421 ( 1.285 0.742 17.547) 17.610 17.172 ( 0.511 0.295 -4.836) 4.872 17.440 ( 16.571 9.567 -28.754) 34.538======================= Grid point 2 (3/44) =======================q-point: ( 0.29 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.128 ( 15.607 9.011 20.424) 27.238 1.274 ( 17.924 10.349 20.807) 29.348 2.282 ( 25.763 14.875 38.974) 49.030 2.591 ( -8.095 -4.674 -10.594) 14.128 2.761 ( -9.796 -5.656 -6.081) 12.843 3.286 ( 5.489 3.169 0.117) 6.340 3.458 ( 2.614 1.509 2.312) 3.802 3.464 ( 1.019 0.588 4.392) 4.547 3.550 ( -0.306 -0.177 3.672) 3.689 3.724 ( 5.272 3.044 6.132) 8.640 3.807 ( 0.653 0.377 -3.467) 3.548 3.854 ( 3.842 2.218 -0.850) 4.517 4.058 ( -2.559 -1.477 4.563) 5.436 4.084 ( -8.817 -5.091 -6.359) 12.004 4.208 ( -3.138 -1.812 0.669) 3.684 4.362 ( -6.928 -4.000 -1.063) 8.071 4.464 ( 2.146 1.239 3.893) 4.615 4.494 ( -3.393 -1.959 -3.017) 4.945 4.730 ( -3.412 -1.970 -5.830) 7.036 4.842 ( 1.010 0.583 -13.717) 13.766 4.960 ( 4.650 2.685 -3.783) 6.568 4.986 ( -0.266 -0.153 -1.843) 1.869 5.345 ( 5.394 3.114 2.232) 6.617 5.392 ( 1.572 0.907 -10.455) 10.611 5.598 ( 4.087 2.360 5.615) 7.335 5.631 ( -1.187 -0.685 -9.438) 9.537 5.889 ( -2.894 -1.671 -1.830) 3.810 5.980 ( -2.982 -1.721 -7.518) 8.268 6.028 ( 7.573 4.372 -15.706) 17.976 6.114 ( -6.939 -4.006 -5.378) 9.651 6.930 ( 2.685 1.550 9.520) 10.012 7.399 ( -3.066 -1.770 11.770) 12.291 7.550 ( -5.565 -3.213 5.147) 8.233 7.766 ( 3.029 1.749 6.958) 7.788 7.807 ( -4.140 -2.390 9.249) 10.411 8.361 ( -6.846 -3.953 -17.942) 19.606 8.527 ( -4.605 -2.658 6.513) 8.408 9.028 ( -3.426 -1.978 -11.287) 11.960 9.467 ( 11.654 6.729 2.997) 13.787 9.746 ( 7.648 4.416 6.977) 11.254 10.031 ( -8.037 -4.640 5.123) 10.601 10.197 ( -0.636 -0.367 -3.405) 3.483 11.101 ( 2.950 1.703 2.974) 4.522 11.226 ( 2.548 1.471 11.788) 12.150 11.435 ( -1.580 -0.912 -2.769) 3.316 11.471 ( -0.568 -0.328 4.947) 4.990 11.598 ( 1.987 1.147 -3.187) 3.927 11.633 ( 0.727 0.420 2.138) 2.297 11.876 ( 3.648 2.106 2.255) 4.778 12.023 ( -4.070 -2.350 -10.016) 11.064 12.286 ( 5.821 3.361 -7.871) 10.350 12.652 ( -14.726 -8.502 13.414) 21.658 14.269 ( -4.026 -2.324 18.652) 19.223 14.500 ( 1.680 0.970 8.244) 8.469 14.580 ( 4.757 2.746 -5.670) 7.894 14.847 ( 1.319 0.761 -1.340) 2.029 15.328 ( -6.520 -3.764 5.603) 9.384 15.331 ( -4.011 -2.316 -9.434) 10.510 15.494 ( -3.920 -2.263 -0.246) 4.533 15.520 ( -1.907 -1.101 -8.720) 8.994 15.723 ( 2.567 1.482 0.309) 2.980 15.966 ( 0.682 0.394 -5.279) 5.337 16.578 ( 2.278 1.315 16.019) 16.233 16.705 ( 5.191 2.997 16.238) 17.309 17.095 ( 0.622 0.359 -8.995) 9.024 17.371 ( 5.156 2.977 -16.053) 17.121======================= Grid point 3 (4/44) =======================q-point: ( 0.43 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.684 ( 15.129 8.735 19.214) 25.968 1.862 ( 17.696 10.217 15.917) 25.901 2.200 ( -12.589 -7.268 -16.353) 21.879 2.382 ( -16.433 -9.488 -10.790) 21.829 3.138 ( 14.836 8.566 28.531) 33.279 3.408 ( 5.228 3.018 -2.416) 6.502 3.502 ( -1.806 -1.043 2.891) 3.565 3.584 ( 2.985 1.724 -2.918) 4.517 3.678 ( 6.167 3.560 4.124) 8.228 3.728 ( -2.103 -1.214 0.375) 2.458 3.830 ( -6.551 -3.782 -3.814) 8.472 3.886 ( -1.964 -1.134 -1.203) 2.567 3.964 ( 9.811 5.664 3.829) 11.958 4.051 ( 1.523 0.879 7.740) 7.937 4.192 ( 0.564 0.326 -1.581) 1.710 4.233 ( -4.281 -2.471 1.728) 5.236 4.274 ( -7.271 -4.198 -10.968) 13.812 4.412 ( -11.487 -6.632 -16.870) 21.461 4.574 ( 0.654 0.378 8.294) 8.329 4.701 ( -0.198 -0.114 -10.485) 10.487 4.999 ( 2.949 1.703 -1.398) 3.681 5.012 ( 0.015 0.009 2.326) 2.327 5.359 ( 2.681 1.548 -0.477) 3.132 5.454 ( -0.269 -0.155 -6.407) 6.414 5.569 ( 4.732 2.732 5.519) 7.766 5.723 ( -1.528 -0.882 1.230) 2.150 5.840 ( 0.080 0.046 -2.791) 2.792 5.864 ( 0.492 0.284 2.594) 2.655 5.902 ( -6.338 -3.659 -0.407) 7.330 5.981 ( 2.227 1.286 -12.879) 13.133 7.117 ( 6.459 3.729 5.820) 9.460 7.320 ( -10.230 -5.906 0.824) 11.841 7.655 ( 5.537 3.197 8.305) 10.481 7.837 ( -5.147 -2.972 3.126) 6.715 7.890 ( -0.924 -0.533 9.986) 10.043 8.039 ( 0.491 0.283 -19.899) 19.907 8.583 ( -0.583 -0.336 11.868) 11.887 8.790 ( -3.939 -2.274 -13.439) 14.188 9.716 ( 10.965 6.331 0.430) 12.668 9.887 ( -4.581 -2.645 0.415) 5.305 9.984 ( 0.364 0.210 8.586) 8.596 10.115 ( -2.800 -1.617 -4.351) 5.421 11.206 ( 3.672 2.120 3.026) 5.209 11.308 ( -3.368 -1.945 -0.905) 3.993 11.474 ( 2.428 1.402 8.755) 9.193 11.569 ( 0.069 0.040 7.835) 7.835 11.582 ( 2.383 1.376 -3.960) 4.823 11.676 ( 1.020 0.589 -0.203) 1.195 11.822 ( -3.049 -1.760 -6.481) 7.376 11.861 ( -1.971 -1.138 -5.595) 6.040 12.365 ( 9.725 5.614 -4.118) 11.960 12.517 ( -10.935 -6.313 5.034) 13.594 14.439 ( -0.294 -0.170 13.515) 13.519 14.562 ( 2.619 1.512 -9.435) 9.908 14.644 ( 1.312 0.757 9.788) 9.904 14.793 ( -1.545 -0.892 -7.615) 7.821 15.237 ( 3.944 2.277 -4.970) 6.741 15.280 ( -5.585 -3.224 5.300) 8.347 15.403 ( 0.136 0.079 -5.578) 5.580 15.408 ( -3.963 -2.288 0.459) 4.599 15.805 ( 1.648 0.952 4.929) 5.284 15.896 ( -0.335 -0.194 -6.083) 6.095 16.797 ( 0.165 0.095 15.026) 15.027 16.969 ( 0.372 0.215 -12.384) 12.392 16.999 ( 4.157 2.400 14.680) 15.444 17.227 ( -0.403 -0.233 -14.023) 14.030======================= Grid point 8 (5/44) =======================q-point: ( 0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.927 ( 0.000 14.988 25.242) 29.356 0.982 ( 0.000 13.652 28.563) 31.658 1.805 ( 0.000 19.885 54.904) 58.394 2.772 ( -0.000 0.378 -5.140) 5.154 2.826 ( -0.000 1.486 0.221) 1.502 3.366 ( 0.000 -2.288 2.273) 3.225 3.386 ( -0.000 -3.399 -1.525) 3.725 3.407 ( -0.000 -1.887 -4.171) 4.578 3.560 ( 0.000 -0.777 1.917) 2.068 3.640 ( 0.000 0.108 4.383) 4.385 3.746 ( -0.000 3.182 -3.072) 4.423 3.774 ( -0.000 4.030 -1.895) 4.453 4.147 ( 0.000 -5.926 9.927) 11.561 4.167 ( -0.000 -0.412 -2.652) 2.684 4.309 ( 0.000 -4.963 2.725) 5.662 4.384 ( 0.000 -6.364 -0.885) 6.426 4.476 ( 0.000 -7.781 0.462) 7.795 4.626 ( -0.000 7.883 1.339) 7.996 4.789 ( 0.000 4.827 3.676) 6.068 4.811 ( -0.000 0.811 -16.499) 16.519 4.841 ( -0.000 5.463 -4.369) 6.995 5.037 ( -0.000 2.951 -0.323) 2.969 5.217 ( -0.000 17.635 -10.841) 20.700 5.422 ( -0.000 1.304 -8.324) 8.425 5.454 ( -0.000 3.447 -13.163) 13.607 5.499 ( -0.000 2.992 -0.085) 2.994 5.924 ( -0.000 -3.857 -1.908) 4.303 5.928 ( -0.000 -3.316 -2.132) 3.942 6.031 ( -0.000 -2.503 -7.662) 8.061 6.238 ( -0.000 -5.981 -9.377) 11.122 6.891 ( 0.000 0.356 8.412) 8.419 7.409 ( 0.000 -1.987 11.563) 11.733 7.653 ( 0.000 1.979 5.191) 5.556 7.677 ( 0.000 1.719 5.186) 5.463 7.982 ( 0.000 -15.272 0.088) 15.272 8.579 ( -0.000 -8.894 -17.483) 19.616 8.612 ( 0.000 -4.288 6.691) 7.947 8.989 ( -0.000 11.963 -12.038) 16.971 9.293 ( 0.000 -6.912 9.577) 11.811 9.603 ( 0.000 10.544 7.475) 12.925 10.109 ( 0.000 -6.686 1.338) 6.819 10.247 ( -0.000 5.235 -0.028) 5.235 11.038 ( 0.000 -4.578 6.458) 7.916 11.187 ( 0.000 4.430 10.638) 11.524 11.454 ( 0.000 -1.288 -0.187) 1.302 11.492 ( -0.000 -0.432 -3.912) 3.936 11.595 ( 0.000 0.868 2.842) 2.972 11.623 ( -0.000 3.333 -0.009) 3.333 11.756 ( 0.000 5.725 5.683) 8.067 12.153 ( -0.000 0.635 -9.980) 10.000 12.153 ( -0.000 -2.727 -8.099) 8.546 12.969 ( 0.000 -15.697 3.280) 16.036 14.433 ( 0.000 -5.250 10.167) 11.443 14.504 ( -0.000 3.945 -4.351) 5.873 14.539 ( 0.000 -16.865 18.042) 24.697 14.862 ( 0.000 2.917 1.053) 3.101 15.318 ( 0.000 -15.265 1.112) 15.306 15.451 ( -0.000 -6.790 -12.178) 13.943 15.591 ( -0.000 0.610 -5.026) 5.063 15.620 ( 0.000 0.112 3.753) 3.755 15.734 ( -0.000 5.279 -8.593) 10.085 16.133 ( 0.000 -7.036 9.307) 11.667 16.285 ( 0.000 4.555 10.432) 11.383 16.642 ( 0.000 -0.220 17.737) 17.738 17.084 ( -0.000 3.616 -9.319) 9.996 17.154 ( -0.000 22.258 -15.941) 27.378======================= Grid point 9 (6/44) =======================q-point: ( 0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.395 ( 4.445 13.264 24.521) 28.231 1.492 ( 6.152 12.614 25.131) 28.784 2.580 ( -10.824 -1.519 -5.996) 12.467 2.716 ( 9.315 13.773 42.162) 45.322 2.824 ( -7.633 -1.178 0.750) 7.759 3.240 ( -0.025 0.613 -3.202) 3.260 3.414 ( 5.925 1.250 -1.699) 6.289 3.464 ( 6.181 -0.088 1.536) 6.369 3.604 ( -0.125 -0.931 3.890) 4.002 3.668 ( 3.139 1.122 -2.445) 4.134 3.760 ( 1.432 1.209 -3.425) 3.905 3.837 ( 4.073 3.259 5.931) 7.898 4.056 ( -6.773 -5.726 -5.525) 10.449 4.147 ( -1.812 -3.140 0.013) 3.626 4.231 ( -3.629 -5.090 -0.927) 6.319 4.373 ( -0.062 -6.147 -1.163) 6.256 4.398 ( -3.824 -5.636 0.220) 6.814 4.579 ( -1.304 1.789 -3.137) 3.840 4.617 ( -2.199 1.493 -11.160) 11.473 4.857 ( -3.536 2.927 -1.642) 4.875 4.913 ( -2.200 8.579 2.235) 9.134 5.032 ( -1.784 3.972 2.518) 5.030 5.273 ( 2.069 2.639 -6.207) 7.054 5.295 ( 5.473 7.977 -4.748) 10.776 5.450 ( 8.022 0.897 -7.839) 11.252 5.591 ( 4.785 5.935 -0.118) 7.624 5.843 ( 0.516 -5.181 -3.897) 6.504 5.866 ( 0.557 -4.466 -0.904) 4.590 5.914 ( -1.453 -2.202 -5.744) 6.321 6.061 ( -1.990 -5.650 -6.964) 9.186 6.993 ( 2.080 1.168 4.229) 4.855 7.538 ( 0.851 -3.359 10.809) 11.351 7.623 ( -7.665 -6.193 -1.513) 9.969 7.800 ( 4.164 5.457 1.649) 7.059 7.874 ( 1.351 -0.863 -0.034) 1.603 8.218 ( -8.099 -9.913 -13.470) 18.583 8.643 ( -1.531 -5.561 7.647) 9.578 8.901 ( -1.899 2.031 -11.787) 12.111 9.416 ( 6.494 0.419 5.921) 8.798 9.797 ( 3.312 8.529 4.916) 10.387 10.064 ( -0.429 -7.646 1.396) 7.784 10.255 ( -4.253 4.056 -0.079) 5.878 11.099 ( 2.258 -4.920 6.477) 8.442 11.362 ( -0.765 -2.409 7.102) 7.538 11.423 ( 0.801 2.264 1.775) 2.986 11.489 ( 2.581 2.561 -0.543) 3.676 11.639 ( -3.005 3.645 5.355) 7.141 11.658 ( 0.244 3.309 0.238) 3.326 11.868 ( 1.010 -0.946 -0.253) 1.407 11.950 ( -4.437 -1.078 -9.230) 10.298 12.116 ( 6.582 4.024 -6.639) 10.178 12.814 ( -6.794 -10.146 0.401) 12.217 14.492 ( 0.785 3.169 -3.067) 4.480 14.508 ( -1.364 -4.912 10.879) 12.014 14.641 ( -1.206 0.982 11.527) 11.631 14.865 ( -3.519 2.874 -1.446) 4.768 15.185 ( -0.828 -6.153 -6.397) 8.914 15.305 ( 5.720 -6.648 -6.284) 10.789 15.506 ( -6.781 -1.237 0.964) 6.960 15.605 ( -6.980 2.828 -2.587) 7.963 15.735 ( 3.277 1.619 4.407) 5.725 16.012 ( -11.176 -1.670 3.225) 11.751 16.619 ( 15.598 -2.697 7.399) 17.473 16.854 ( 0.959 -1.015 13.965) 14.034 16.986 ( 0.511 3.366 -9.335) 9.937 17.173 ( 2.128 11.519 -10.236) 15.556======================= Grid point 10 (7/44) =======================q-point: ( 0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.889 ( 7.229 11.229 22.235) 25.937 1.994 ( 8.354 11.733 20.340) 24.923 2.201 ( -17.920 -5.090 -11.128) 21.700 2.477 ( -21.537 -6.104 -8.699) 24.016 3.310 ( 5.500 2.409 -2.799) 6.625 3.364 ( 6.534 3.868 14.941) 16.760 3.480 ( 6.041 -1.273 -3.477) 7.086 3.543 ( -0.950 0.096 -3.261) 3.398 3.649 ( 2.509 1.549 5.383) 6.138 3.739 ( 0.994 0.568 -3.970) 4.132 3.808 ( -3.054 -4.991 -0.726) 5.896 3.901 ( 5.908 6.314 11.776) 14.610 3.927 ( -1.269 -0.876 -3.031) 3.401 4.096 ( 5.183 -0.955 5.002) 7.266 4.140 ( -3.325 -1.358 -10.318) 10.926 4.189 ( -1.112 -0.519 -5.224) 5.366 4.337 ( -4.455 -0.841 5.281) 6.960 4.392 ( -11.340 -4.567 -5.733) 13.503 4.634 ( -1.842 -2.163 1.421) 3.177 4.745 ( -4.778 0.690 7.565) 8.974 4.992 ( 1.144 6.630 0.187) 6.730 5.068 ( -2.199 3.056 0.309) 3.778 5.328 ( 5.763 2.970 -1.727) 6.709 5.364 ( 3.474 3.891 -3.645) 6.363 5.551 ( 7.507 4.227 2.424) 8.950 5.654 ( 7.353 2.295 -8.074) 11.159 5.736 ( -3.972 -3.632 -4.971) 7.327 5.811 ( 0.687 -2.702 -4.536) 5.324 5.913 ( 0.762 -4.854 -1.275) 5.077 5.971 ( 2.497 -2.039 11.043) 11.504 7.083 ( 5.358 2.380 -1.099) 5.965 7.352 ( -8.680 -7.391 -8.876) 14.448 7.631 ( 4.918 -4.655 -2.429) 7.194 7.824 ( -0.918 6.204 -12.105) 13.633 7.923 ( -6.290 -7.279 4.355) 10.560 7.998 ( 4.530 4.850 3.842) 7.668 8.673 ( -2.514 -4.649 -3.024) 6.089 8.736 ( -2.535 -3.547 7.082) 8.316 9.591 ( 9.703 3.025 -1.011) 10.214 9.908 ( -1.767 -1.865 1.327) 2.891 10.027 ( 1.844 0.105 -0.087) 1.849 10.194 ( -7.549 2.989 0.250) 8.123 11.170 ( 4.141 -4.382 1.770) 6.283 11.286 ( -1.723 -5.570 -0.669) 5.869 11.514 ( 1.171 2.998 -3.512) 4.764 11.590 ( -0.503 3.373 6.641) 7.466 11.636 ( -1.424 -0.777 -6.425) 6.626 11.724 ( -2.528 3.471 7.872) 8.967 11.797 ( -1.154 -0.284 -6.545) 6.652 11.818 ( 0.391 0.983 2.735) 2.933 12.246 ( 7.333 4.963 -0.088) 8.855 12.637 ( -7.648 -6.893 0.358) 10.302 14.465 ( -0.700 4.324 -7.056) 8.305 14.617 ( -0.494 -1.688 11.612) 11.744 14.730 ( -5.306 -1.656 -8.038) 9.772 14.783 ( -0.964 2.244 10.159) 10.448 15.141 ( 3.586 1.840 -2.710) 4.857 15.284 ( 4.477 -3.685 -2.626) 6.365 15.425 ( -6.091 -1.888 4.811) 7.988 15.492 ( -6.868 1.425 -1.314) 7.136 15.862 ( 0.639 -0.163 4.827) 4.872 15.899 ( -4.623 0.209 2.598) 5.307 16.750 ( 5.343 -3.742 -10.682) 12.516 16.894 ( 3.621 -2.717 -0.757) 4.590 17.073 ( 2.535 2.967 2.265) 4.512 17.177 ( -0.839 6.626 4.555) 8.084======================= Grid point 11 (8/44) =======================q-point: (-0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.704 ( -21.165 -5.780 -12.181) 25.095 1.935 ( -25.103 -4.984 -12.941) 28.678 2.357 ( 7.355 9.487 17.721) 21.404 2.445 ( 8.391 10.355 16.199) 20.977 3.030 ( -20.974 -6.712 -17.817) 28.327 3.414 ( 0.276 -4.059 -5.116) 6.536 3.457 ( 1.116 0.123 -1.041) 1.531 3.580 ( -5.526 -6.771 -9.664) 13.029 3.655 ( -4.385 -3.156 -5.425) 7.657 3.721 ( 12.615 4.263 2.181) 13.493 3.761 ( 2.584 1.451 4.859) 5.692 3.883 ( 2.160 2.185 -0.630) 3.137 3.924 ( -2.162 -1.427 -9.594) 9.937 4.013 ( -6.854 -5.897 -1.705) 9.201 4.191 ( 1.120 -1.832 0.549) 2.216 4.224 ( -1.036 0.317 1.240) 1.647 4.334 ( 4.648 2.246 8.799) 10.201 4.556 ( 3.959 6.192 17.109) 18.621 4.600 ( -0.491 5.434 4.004) 6.768 4.883 ( -1.525 2.094 13.352) 13.601 5.006 ( -1.651 1.586 -1.434) 2.701 5.057 ( -2.137 1.747 -0.547) 2.814 5.374 ( 5.031 0.319 2.483) 5.620 5.504 ( 3.610 1.760 0.954) 4.128 5.522 ( -3.034 -1.807 -4.588) 5.789 5.631 ( -0.223 -2.253 -7.648) 7.976 5.751 ( 12.067 3.871 -2.257) 12.872 5.813 ( 2.399 2.642 2.491) 4.352 5.897 ( 2.752 -2.297 2.562) 4.406 6.200 ( 1.118 -4.237 20.779) 21.236 7.056 ( -5.779 -4.681 -12.048) 14.158 7.154 ( 8.503 3.519 -8.311) 12.400 7.475 ( 2.640 -4.040 -16.865) 17.542 7.788 ( -0.640 0.654 -0.731) 1.171 7.836 ( -4.176 -1.233 -2.952) 5.261 8.188 ( 7.572 6.268 2.450) 10.131 8.523 ( -5.731 -5.655 5.027) 9.491 8.897 ( 4.345 0.679 10.645) 11.517 9.680 ( 5.986 -3.664 -8.220) 10.809 9.812 ( -2.369 -3.811 1.343) 4.684 9.992 ( -7.337 2.366 -4.982) 9.179 10.184 ( -0.516 5.063 3.371) 6.104 11.112 ( 1.717 -8.131 -6.085) 10.300 11.293 ( 0.718 -2.326 3.735) 4.458 11.432 ( -3.816 3.410 -7.927) 9.435 11.510 ( -1.846 -0.579 -4.739) 5.119 11.622 ( -0.690 -0.208 -1.430) 1.601 11.707 ( -3.065 3.499 0.293) 4.661 11.884 ( 2.052 -0.201 5.381) 5.762 11.941 ( 1.572 3.358 9.399) 10.104 12.350 ( 5.894 3.242 -5.366) 8.605 12.497 ( -7.049 -4.754 2.947) 8.999 14.339 ( -6.028 0.406 -8.260) 10.234 14.557 ( -2.243 0.144 -7.748) 8.067 14.725 ( -3.176 0.205 8.460) 9.039 14.890 ( -1.439 1.103 6.479) 6.727 15.153 ( 2.616 -0.873 -4.294) 5.103 15.320 ( 3.006 -0.286 2.592) 3.979 15.414 ( -3.440 4.291 1.662) 5.745 15.458 ( 1.538 -1.286 4.692) 5.103 15.798 ( -3.516 -1.563 0.132) 3.850 16.011 ( -0.726 1.294 9.606) 9.720 16.589 ( 0.629 -1.206 -15.147) 15.208 16.806 ( 0.038 -4.739 -12.640) 13.499 17.133 ( -1.845 2.137 6.612) 7.190 17.362 ( 3.744 2.152 9.594) 10.521======================= Grid point 12 (9/44) =======================q-point: (-0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.187 ( -23.157 -4.148 -10.447) 25.741 1.362 ( -27.493 -2.119 -10.065) 29.355 2.278 ( -37.427 -8.584 -18.198) 42.493 2.691 ( 4.169 5.582 9.401) 11.701 2.811 ( 4.969 7.492 12.414) 15.327 3.289 ( -4.312 -6.087 -9.320) 11.938 3.350 ( 4.256 -4.339 -3.452) 6.990 3.446 ( -0.842 1.276 -3.100) 3.457 3.544 ( -3.443 -0.575 -0.708) 3.562 3.692 ( -6.951 -1.939 -6.180) 9.501 3.823 ( 3.889 -0.439 -0.342) 3.929 3.881 ( -1.365 0.790 1.172) 1.965 3.988 ( 1.690 -2.534 -0.756) 3.138 4.025 ( 12.398 5.419 3.002) 13.859 4.202 ( -0.986 -0.648 0.296) 1.216 4.256 ( 7.605 -2.096 -0.683) 7.918 4.410 ( -0.867 -3.285 2.715) 4.349 4.612 ( -5.981 6.893 -0.976) 9.179 4.849 ( -1.448 3.537 10.160) 10.855 4.988 ( -1.079 -1.052 5.083) 5.302 5.043 ( 0.129 1.954 0.967) 2.184 5.059 ( -2.358 1.968 7.819) 8.400 5.324 ( 0.125 -0.764 -5.710) 5.763 5.486 ( 0.574 -3.549 -8.565) 9.289 5.563 ( 1.209 0.947 11.166) 11.272 5.665 ( 6.679 2.882 2.819) 7.801 5.880 ( 1.040 1.258 1.449) 2.183 5.985 ( 15.364 2.856 1.240) 15.676 6.015 ( 5.528 0.563 5.458) 7.789 6.449 ( -5.531 -5.874 31.823) 32.829 6.815 ( -2.597 -1.987 -10.895) 11.376 7.175 ( 10.115 4.225 -14.862) 18.467 7.288 ( 4.456 -2.162 -18.451) 19.104 7.708 ( -3.291 -1.021 -5.243) 6.274 7.733 ( -3.694 -0.171 -2.791) 4.633 8.345 ( 8.440 3.551 -3.184) 9.695 8.604 ( 0.718 -1.046 16.415) 16.464 9.075 ( 3.517 4.324 1.948) 5.904 9.504 ( -4.882 -11.572 -2.408) 12.788 9.784 ( -10.988 3.248 -6.657) 13.251 9.873 ( 6.806 -0.704 -0.993) 6.914 10.271 ( 0.482 4.345 3.213) 5.425 11.001 ( 1.872 -6.682 -4.468) 8.253 11.229 ( -7.695 1.917 -2.947) 8.460 11.383 ( 2.354 -0.786 -1.483) 2.891 11.477 ( 1.190 1.032 -0.101) 1.579 11.582 ( -0.843 0.160 -2.713) 2.845 11.692 ( -3.896 1.815 1.264) 4.480 11.889 ( -2.878 -1.491 -0.903) 3.364 12.117 ( 1.469 0.980 8.444) 8.627 12.328 ( 4.664 2.324 -12.693) 13.721 12.421 ( -5.189 -2.314 2.647) 6.268 14.126 ( -7.391 -1.103 -7.580) 10.644 14.453 ( -2.530 0.422 -4.232) 4.949 14.719 ( -7.345 -0.760 3.750) 8.282 14.910 ( -3.807 1.420 1.552) 4.349 15.146 ( 6.094 -3.100 -2.539) 7.293 15.415 ( 4.282 2.266 1.807) 5.170 15.482 ( 2.024 5.527 2.282) 6.313 15.557 ( 4.111 -0.671 3.808) 5.644 15.776 ( -1.193 -2.282 5.114) 5.726 16.116 ( -3.858 2.099 10.085) 11.000 16.393 ( -0.965 -0.614 -13.031) 13.081 16.548 ( -5.222 -4.866 -14.213) 15.905 17.197 ( -1.143 0.489 4.390) 4.562 17.537 ( 3.333 0.637 7.913) 8.610======================= Grid point 13 (10/44) =======================q-point: (-0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.728 ( -24.811 0.000 0.000) 24.811 0.870 ( -29.167 0.000 0.000) 29.167 1.447 ( -47.386 0.000 0.000) 47.386 2.809 ( 1.417 -0.000 -0.000) 1.417 2.921 ( -4.813 0.000 0.000) 4.813 3.224 ( 6.449 -0.000 -0.000) 6.449 3.391 ( 6.221 -0.000 -0.000) 6.221 3.416 ( -0.817 0.000 0.000) 0.817 3.517 ( -1.369 0.000 0.000) 1.369 3.576 ( -0.800 0.000 0.000) 0.800 3.847 ( -0.815 0.000 0.000) 0.815 3.859 ( -4.088 0.000 0.000) 4.088 3.957 ( -0.427 0.000 0.000) 0.427 4.194 ( 0.121 -0.000 -0.000) 0.121 4.252 ( 8.740 -0.000 -0.000) 8.740 4.351 ( 6.858 -0.000 -0.000) 6.858 4.401 ( 2.200 -0.000 -0.000) 2.200 4.519 ( -5.763 0.000 0.000) 5.763 4.900 ( -4.174 0.000 0.000) 4.174 4.924 ( -5.887 0.000 0.000) 5.887 5.045 ( -1.627 0.000 0.000) 1.627 5.089 ( -2.702 0.000 0.000) 2.702 5.364 ( 3.090 -0.000 -0.000) 3.090 5.457 ( 5.272 -0.000 -0.000) 5.272 5.623 ( -2.795 0.000 0.000) 2.795 5.838 ( 8.656 -0.000 -0.000) 8.656 5.905 ( 1.987 -0.000 -0.000) 1.987 6.141 ( 4.221 -0.000 -0.000) 4.221 6.237 ( 13.981 -0.000 -0.000) 13.981 6.706 ( -0.482 0.000 0.000) 0.482 6.770 ( -5.038 0.000 0.000) 5.038 7.006 ( 6.414 -0.000 -0.000) 6.414 7.220 ( 3.872 -0.000 -0.000) 3.872 7.617 ( -3.161 0.000 0.000) 3.161 7.646 ( -4.342 0.000 0.000) 4.342 8.445 ( 6.423 -0.000 -0.000) 6.423 8.820 ( 7.373 -0.000 -0.000) 7.373 9.083 ( 0.342 -0.000 -0.000) 0.342 9.388 ( -4.765 0.000 0.000) 4.765 9.549 ( -13.775 0.000 0.000) 13.775 9.989 ( 9.275 -0.000 -0.000) 9.275 10.336 ( 1.031 -0.000 -0.000) 1.031 10.964 ( 1.639 -0.000 -0.000) 1.639 11.106 ( -7.119 0.000 0.000) 7.119 11.407 ( 2.901 -0.000 -0.000) 2.901 11.525 ( 3.414 -0.000 -0.000) 3.414 11.537 ( -1.547 0.000 0.000) 1.547 11.653 ( -3.591 0.000 0.000) 3.591 11.795 ( -6.986 0.000 0.000) 6.986 12.108 ( -4.691 0.000 0.000) 4.691 12.329 ( 5.476 -0.000 -0.000) 5.476 12.350 ( -4.435 0.000 0.000) 4.435 13.951 ( -6.740 0.000 0.000) 6.740 14.384 ( -2.989 0.000 0.000) 2.989 14.629 ( -6.458 0.000 0.000) 6.458 14.868 ( -3.348 0.000 0.000) 3.348 15.218 ( 7.578 -0.000 -0.000) 7.578 15.502 ( 4.249 -0.000 -0.000) 4.249 15.550 ( 1.699 -0.000 -0.000) 1.699 15.673 ( 6.511 -0.000 -0.000) 6.511 15.821 ( 2.055 -0.000 -0.000) 2.055 16.176 ( -5.717 0.000 0.000) 5.717 16.255 ( -9.736 0.000 0.000) 9.736 16.276 ( -0.965 0.000 0.000) 0.965 17.212 ( -0.904 0.000 0.000) 0.904 17.658 ( 3.627 -0.000 -0.000) 3.627======================= Grid point 16 (11/44) =======================q-point: ( 0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.770 ( 0.000 12.682 22.434) 25.771 1.890 ( 0.000 11.380 25.481) 27.907 2.574 ( -0.000 -3.835 -7.091) 8.062 2.940 ( 0.000 3.533 5.577) 6.602 3.139 ( -0.000 -4.411 -17.974) 18.508 3.186 ( 0.000 -0.098 8.743) 8.743 3.287 ( 0.000 2.514 7.953) 8.341 3.511 ( 0.000 4.815 14.615) 15.387 3.652 ( 0.000 4.651 3.002) 5.536 3.657 ( 0.000 3.888 3.597) 5.297 3.730 ( -0.000 1.303 -1.574) 2.043 3.930 ( 0.000 4.003 8.731) 9.605 4.009 ( -0.000 -6.311 -4.802) 7.930 4.056 ( -0.000 -3.476 -9.591) 10.202 4.141 ( -0.000 -5.201 -2.213) 5.652 4.359 ( -0.000 -4.182 -3.186) 5.257 4.411 ( 0.000 -6.876 1.252) 6.989 4.433 ( -0.000 4.179 -9.185) 10.091 4.705 ( 0.000 -1.194 10.990) 11.055 4.886 ( 0.000 1.635 3.819) 4.155 5.023 ( -0.000 6.679 -9.985) 12.012 5.100 ( -0.000 6.190 1.209) 6.307 5.229 ( -0.000 1.437 -4.232) 4.470 5.273 ( -0.000 1.394 -4.016) 4.251 5.340 ( 0.000 9.283 6.755) 11.481 5.547 ( -0.000 2.779 -8.587) 9.025 5.777 ( -0.000 -4.464 -1.544) 4.724 5.828 ( 0.000 -3.922 4.510) 5.977 5.837 ( -0.000 -3.642 -2.949) 4.686 5.947 ( -0.000 -3.417 -5.357) 6.354 7.005 ( -0.000 0.964 -0.882) 1.306 7.526 ( -0.000 -11.689 -9.745) 15.219 7.571 ( -0.000 -4.550 -3.852) 5.962 7.833 ( -0.000 8.230 0.152) 8.232 7.846 ( -0.000 7.578 -4.776) 8.957 8.087 ( 0.000 -13.873 1.219) 13.927 8.665 ( 0.000 -5.547 3.013) 6.313 8.834 ( -0.000 -3.224 -1.422) 3.524 9.432 ( 0.000 2.621 1.485) 3.013 9.905 ( 0.000 8.153 3.881) 9.029 10.008 ( 0.000 -6.597 -0.895) 6.658 10.314 ( -0.000 2.979 -0.384) 3.003 11.108 ( 0.000 -6.038 3.808) 7.139 11.324 ( -0.000 -4.862 -3.917) 6.244 11.466 ( 0.000 1.191 3.629) 3.820 11.594 ( 0.000 3.978 9.945) 10.711 11.658 ( -0.000 2.243 -4.814) 5.311 11.779 ( 0.000 3.115 5.346) 6.188 11.813 ( -0.000 0.223 -3.073) 3.081 11.841 ( -0.000 -0.675 -9.323) 9.347 12.116 ( 0.000 5.733 5.825) 8.173 12.757 ( -0.000 -7.877 -3.079) 8.457 14.471 ( -0.000 7.239 -5.325) 8.987 14.612 ( 0.000 -4.378 10.443) 11.324 14.802 ( 0.000 3.519 9.827) 10.438 14.878 ( -0.000 -1.031 -6.088) 6.175 15.099 ( -0.000 1.201 -4.372) 4.534 15.144 ( 0.000 -7.072 -0.187) 7.074 15.545 ( 0.000 -1.757 -0.087) 1.759 15.651 ( -0.000 3.294 -3.038) 4.481 15.789 ( 0.000 0.141 9.652) 9.653 16.189 ( 0.000 -8.177 5.165) 9.672 16.443 ( -0.000 0.457 -3.153) 3.186 16.854 ( -0.000 3.446 -13.143) 13.587 17.013 ( 0.000 -1.171 11.858) 11.916 17.210 ( -0.000 9.494 -0.098) 9.495======================= Grid point 17 (12/44) =======================q-point: ( 0.43 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.169 ( 2.454 10.316 19.069) 21.819 2.230 ( -5.455 1.241 4.672) 7.289 2.377 ( -7.612 4.504 8.917) 12.559 2.646 ( -21.151 -1.756 -10.212) 23.553 3.193 ( 10.033 3.100 -0.586) 10.517 3.246 ( 9.611 -4.605 -1.794) 10.807 3.423 ( 2.974 1.698 2.148) 4.043 3.457 ( 2.058 -4.584 -6.067) 7.878 3.657 ( -1.645 -0.116 -7.368) 7.550 3.730 ( -0.428 0.722 -2.155) 2.312 3.798 ( -4.178 -4.483 -4.588) 7.655 3.858 ( -1.250 -2.701 -3.457) 4.561 4.068 ( -3.509 0.834 -3.064) 4.733 4.107 ( -5.500 -2.505 -0.606) 6.074 4.155 ( 2.470 1.589 6.258) 6.913 4.207 ( 2.739 11.092 20.221) 23.226 4.403 ( 1.235 -4.004 0.376) 4.207 4.431 ( 0.666 3.940 1.388) 4.230 4.723 ( -8.259 -4.213 2.719) 9.662 4.916 ( -2.979 1.462 9.384) 9.954 5.049 ( 2.451 4.423 2.883) 5.820 5.150 ( -4.698 4.952 -0.755) 6.868 5.195 ( 4.629 1.397 -4.226) 6.422 5.300 ( 5.507 1.650 0.780) 5.801 5.459 ( 4.357 -0.043 -7.654) 8.808 5.526 ( 4.781 4.803 -0.820) 6.826 5.711 ( -2.238 -5.278 -5.711) 8.092 5.761 ( 2.494 -2.900 1.678) 4.177 5.853 ( -2.265 1.120 0.882) 2.676 6.019 ( 8.326 -0.865 10.724) 13.604 6.995 ( 2.476 0.973 -4.847) 5.529 7.230 ( -4.576 -8.630 -14.325) 17.338 7.401 ( 1.240 -4.437 -15.992) 16.643 7.833 ( -2.110 4.123 -1.517) 4.874 7.956 ( 6.828 6.932 -2.087) 9.951 8.006 ( -5.334 -7.749 4.707) 10.520 8.648 ( 0.021 -4.092 0.544) 4.128 8.835 ( -0.969 -7.869 12.715) 14.984 9.469 ( 4.438 4.905 -7.420) 9.940 9.917 ( -2.344 -5.804 -0.809) 6.312 10.026 ( 1.785 5.900 1.699) 6.394 10.303 ( -3.795 2.337 -0.126) 4.459 11.056 ( 1.276 -6.037 -5.710) 8.407 11.270 ( 0.227 -5.573 3.343) 6.503 11.511 ( -0.542 5.783 -3.418) 6.739 11.546 ( -0.625 -4.813 -4.621) 6.702 11.671 ( -2.506 0.565 -4.392) 5.088 11.763 ( 0.046 2.856 3.956) 4.879 11.842 ( 0.410 2.930 4.114) 5.067 11.918 ( -0.044 3.687 7.620) 8.465 12.245 ( 1.762 2.848 4.284) 5.438 12.642 ( -2.463 -5.310 -2.260) 6.274 14.462 ( -1.325 6.945 -4.581) 8.425 14.686 ( -4.820 -2.109 -2.834) 5.976 14.737 ( -0.537 -2.421 4.370) 5.025 14.943 ( -1.123 3.065 8.300) 8.919 15.095 ( 1.222 0.250 -1.339) 1.830 15.158 ( 6.109 -0.570 -0.537) 6.159 15.507 ( -2.431 -1.767 0.242) 3.015 15.606 ( -6.441 2.218 0.933) 6.876 15.948 ( 0.506 -0.672 10.462) 10.495 16.044 ( -9.749 -2.369 2.973) 10.464 16.485 ( 8.674 -3.689 -8.328) 12.578 16.723 ( 2.699 1.522 -13.296) 13.652 17.140 ( 1.280 -0.407 7.335) 7.457 17.296 ( -0.083 5.690 3.948) 6.926======================= Grid point 18 (13/44) =======================q-point: (-0.43 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.858 ( -21.221 -3.541 -7.309) 22.722 2.129 ( -22.968 -1.705 -9.261) 24.824 2.546 ( 4.203 8.635 14.247) 17.182 2.733 ( -0.510 10.425 21.395) 23.805 3.143 ( -9.460 -4.506 -4.462) 11.388 3.289 ( -7.275 -4.545 -7.646) 11.491 3.372 ( 7.688 -1.074 -1.892) 7.990 3.412 ( -1.024 -6.063 -13.693) 15.010 3.602 ( 1.294 -2.420 -3.311) 4.300 3.618 ( 6.017 2.800 1.114) 6.729 3.740 ( 3.623 0.092 -2.339) 4.313 3.841 ( -2.890 -2.579 -5.841) 7.009 3.906 ( 0.661 3.761 3.909) 5.465 4.053 ( -3.806 -1.707 -2.241) 4.735 4.223 ( -7.458 -1.778 0.655) 7.695 4.263 ( -4.523 -3.004 1.501) 5.633 4.413 ( 1.046 2.101 4.336) 4.930 4.695 ( 0.973 1.896 4.739) 5.196 4.772 ( 5.866 10.130 15.372) 19.322 5.022 ( 0.618 0.933 2.373) 2.624 5.054 ( -2.033 -0.405 -1.760) 2.719 5.135 ( -5.812 5.915 7.129) 10.935 5.231 ( 7.151 -3.725 -4.704) 9.335 5.441 ( 3.133 -0.857 -4.350) 5.428 5.472 ( 4.207 0.546 -1.343) 4.450 5.528 ( 5.089 -3.379 -0.114) 6.110 5.628 ( 3.088 1.671 0.142) 3.514 5.817 ( 6.620 -1.740 0.055) 6.845 5.899 ( -1.144 4.662 3.644) 6.026 6.337 ( 11.507 -1.727 16.418) 20.123 6.930 ( -4.362 -3.972 -11.520) 12.943 6.967 ( 2.976 1.197 -8.779) 9.346 7.195 ( 2.233 -3.518 -13.411) 14.044 7.790 ( -2.609 1.764 -3.728) 4.880 7.899 ( -7.095 -3.910 1.783) 8.295 8.092 ( 8.167 4.343 -2.020) 9.468 8.637 ( -0.885 -3.827 5.418) 6.692 8.995 ( 2.038 -1.625 15.255) 15.476 9.426 ( 5.643 0.756 -14.940) 15.988 9.831 ( -2.611 -3.631 0.590) 4.511 10.069 ( -4.231 2.940 -0.581) 5.185 10.273 ( -2.412 2.783 1.265) 3.894 10.945 ( 1.705 -5.324 -5.638) 7.940 11.296 ( 1.863 -3.657 3.416) 5.340 11.446 ( -1.139 3.717 -6.053) 7.194 11.459 ( -4.071 -2.125 -1.783) 4.926 11.628 ( -1.024 1.566 -0.975) 2.110 11.801 ( -3.153 2.602 2.091) 4.592 11.915 ( 0.135 -0.094 2.637) 2.642 12.047 ( 2.124 2.433 6.010) 6.823 12.294 ( -0.651 0.897 -0.710) 1.316 12.556 ( -2.779 -2.798 0.329) 3.957 14.400 ( -8.787 2.592 -2.614) 9.527 14.513 ( -2.799 -1.042 -4.522) 5.420 14.834 ( 0.971 0.692 5.204) 5.339 15.010 ( -3.388 0.841 4.456) 5.661 15.081 ( 0.211 -0.633 -2.713) 2.794 15.260 ( 6.747 0.669 0.411) 6.793 15.474 ( -0.870 -1.022 1.066) 1.714 15.547 ( -5.768 2.113 2.029) 6.469 15.890 ( -7.313 -2.270 3.855) 8.573 16.153 ( 1.425 1.777 9.877) 10.137 16.400 ( 0.919 -0.984 -9.686) 9.779 16.603 ( 2.080 -2.461 -11.879) 12.308 17.221 ( 0.228 0.484 3.457) 3.498 17.407 ( 3.488 1.941 3.972) 5.631======================= Grid point 19 (14/44) =======================q-point: (-0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.452 ( -23.985 0.000 0.000) 23.985 1.696 ( -26.385 0.000 0.000) 26.385 2.705 ( -35.618 0.000 0.000) 35.618 2.738 ( 2.731 -0.000 -0.000) 2.731 3.025 ( -2.775 0.000 0.000) 2.775 3.096 ( 2.291 -0.000 -0.000) 2.291 3.237 ( 3.201 -0.000 -0.000) 3.201 3.434 ( 1.603 -0.000 -0.000) 1.603 3.567 ( -1.254 0.000 0.000) 1.254 3.730 ( 5.857 -0.000 -0.000) 5.857 3.773 ( -5.852 0.000 0.000) 5.852 3.862 ( 11.516 -0.000 -0.000) 11.516 3.924 ( -4.687 0.000 0.000) 4.687 3.980 ( 2.077 -0.000 -0.000) 2.077 4.144 ( 2.167 -0.000 -0.000) 2.167 4.229 ( -2.249 0.000 0.000) 2.249 4.450 ( -1.442 0.000 0.000) 1.442 4.726 ( -4.407 0.000 0.000) 4.407 5.007 ( 3.222 -0.000 -0.000) 3.222 5.018 ( -3.246 0.000 0.000) 3.246 5.036 ( -0.178 0.000 0.000) 0.178 5.143 ( 0.036 -0.000 -0.000) 0.036 5.302 ( -0.547 0.000 0.000) 0.547 5.304 ( 2.998 -0.000 -0.000) 2.998 5.537 ( 9.528 -0.000 -0.000) 9.528 5.669 ( -0.316 0.000 0.000) 0.316 5.762 ( 16.105 -0.000 -0.000) 16.105 5.900 ( 1.602 -0.000 -0.000) 1.602 5.964 ( 5.489 -0.000 -0.000) 5.489 6.678 ( 12.062 -0.000 -0.000) 12.062 6.784 ( -1.249 0.000 0.000) 1.249 6.877 ( -1.925 0.000 0.000) 1.925 7.119 ( 2.778 -0.000 -0.000) 2.778 7.719 ( -3.495 0.000 0.000) 3.495 7.795 ( -6.108 0.000 0.000) 6.108 8.217 ( 8.337 -0.000 -0.000) 8.337 8.681 ( 2.096 -0.000 -0.000) 2.096 9.126 ( -2.529 0.000 0.000) 2.529 9.374 ( 6.914 -0.000 -0.000) 6.914 9.806 ( 0.763 -0.000 -0.000) 0.763 9.946 ( -11.527 0.000 0.000) 11.527 10.298 ( 1.102 -0.000 -0.000) 1.102 10.908 ( 1.946 -0.000 -0.000) 1.946 11.335 ( 2.347 -0.000 -0.000) 2.347 11.339 ( -7.637 0.000 0.000) 7.637 11.440 ( 1.966 -0.000 -0.000) 1.966 11.603 ( -2.424 0.000 0.000) 2.424 11.771 ( -4.087 0.000 0.000) 4.087 11.912 ( -1.657 0.000 0.000) 1.657 12.159 ( 5.074 -0.000 -0.000) 5.074 12.242 ( -3.890 0.000 0.000) 3.890 12.502 ( -4.211 0.000 0.000) 4.211 14.225 ( -11.263 0.000 0.000) 11.263 14.462 ( -1.741 0.000 0.000) 1.741 14.848 ( -5.534 0.000 0.000) 5.534 15.000 ( -4.316 0.000 0.000) 4.316 15.041 ( 2.361 -0.000 -0.000) 2.361 15.360 ( 5.543 -0.000 -0.000) 5.543 15.486 ( 1.610 -0.000 -0.000) 1.610 15.538 ( 0.962 -0.000 -0.000) 0.962 15.836 ( -3.413 0.000 0.000) 3.413 16.253 ( 0.320 -0.000 -0.000) 0.320 16.328 ( -1.871 0.000 0.000) 1.871 16.469 ( -3.580 0.000 0.000) 3.580 17.242 ( -0.777 0.000 0.000) 0.777 17.513 ( 5.549 -0.000 -0.000) 5.549======================= Grid point 24 (15/44) =======================q-point: ( 0.43 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.251 ( -0.000 -3.265 -6.600) 7.364 2.479 ( 0.000 9.730 17.166) 19.732 2.504 ( -0.000 -0.283 -3.192) 3.205 2.863 ( 0.000 7.753 14.987) 16.874 3.080 ( -0.000 1.944 -2.347) 3.048 3.143 ( -0.000 -5.713 -3.468) 6.683 3.301 ( 0.000 -3.011 -0.788) 3.112 3.466 ( 0.000 1.301 2.543) 2.857 3.505 ( -0.000 -5.929 -18.436) 19.366 3.616 ( -0.000 -1.585 -4.670) 4.932 3.773 ( -0.000 -1.631 -1.869) 2.480 3.892 ( 0.000 5.614 2.556) 6.169 4.062 ( -0.000 -5.967 -2.021) 6.300 4.080 ( -0.000 -3.195 -7.348) 8.013 4.228 ( 0.000 3.633 6.275) 7.251 4.359 ( 0.000 -4.964 6.896) 8.497 4.424 ( -0.000 5.118 -3.711) 6.322 4.617 ( 0.000 11.731 19.351) 22.629 4.748 ( -0.000 -2.023 -3.340) 3.905 5.052 ( 0.000 0.542 2.413) 2.473 5.061 ( -0.000 -1.866 -5.579) 5.883 5.160 ( 0.000 -1.816 8.733) 8.919 5.206 ( 0.000 5.151 4.244) 6.674 5.336 ( -0.000 1.108 -4.864) 4.989 5.392 ( 0.000 4.033 4.290) 5.888 5.492 ( -0.000 4.030 -0.221) 4.036 5.589 ( -0.000 -7.901 -6.344) 10.133 5.704 ( 0.000 -2.269 -0.546) 2.333 5.951 ( 0.000 -0.913 2.555) 2.713 6.049 ( 0.000 3.958 7.656) 8.618 6.925 ( -0.000 0.266 -3.851) 3.860 7.019 ( -0.000 -6.237 -11.654) 13.218 7.165 ( -0.000 -3.358 -13.117) 13.540 7.864 ( -0.000 5.851 -5.667) 8.145 7.920 ( 0.000 0.398 2.401) 2.434 8.047 ( 0.000 -4.408 2.663) 5.150 8.617 ( 0.000 -2.070 0.184) 2.078 8.967 ( 0.000 -9.290 18.849) 21.014 9.342 ( -0.000 7.150 -15.875) 17.411 9.881 ( 0.000 -3.394 -0.572) 3.442 10.091 ( 0.000 3.834 2.464) 4.558 10.345 ( -0.000 1.492 -0.126) 1.498 10.916 ( -0.000 -4.578 -6.230) 7.731 11.267 ( 0.000 -3.525 2.631) 4.399 11.442 ( -0.000 -0.842 -5.013) 5.083 11.560 ( 0.000 1.359 1.233) 1.835 11.624 ( -0.000 1.007 -4.014) 4.138 11.852 ( 0.000 2.002 3.720) 4.225 11.911 ( 0.000 1.416 3.710) 3.971 12.021 ( 0.000 2.315 4.362) 4.938 12.307 ( 0.000 1.036 3.243) 3.405 12.590 ( -0.000 -2.929 -2.043) 3.571 14.479 ( -0.000 5.414 -2.887) 6.136 14.670 ( -0.000 -3.013 -3.267) 4.444 14.795 ( 0.000 0.746 5.248) 5.301 15.036 ( 0.000 -3.436 -0.384) 3.457 15.068 ( 0.000 2.455 4.340) 4.987 15.128 ( -0.000 2.465 -0.107) 2.467 15.506 ( -0.000 -0.614 -0.824) 1.028 15.694 ( 0.000 1.350 1.660) 2.139 16.089 ( 0.000 0.604 11.024) 11.040 16.143 ( 0.000 -4.493 0.857) 4.575 16.296 ( -0.000 -1.685 -1.908) 2.546 16.531 ( -0.000 1.833 -15.423) 15.532 17.198 ( 0.000 -0.690 4.005) 4.064 17.372 ( 0.000 3.099 2.105) 3.747======================= Grid point 25 (16/44) =======================q-point: (-0.43 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.065 ( -14.796 0.000 0.000) 14.796 2.347 ( -15.165 0.000 0.000) 15.165 2.682 ( 0.993 -0.000 -0.000) 0.993 3.040 ( 1.651 -0.000 -0.000) 1.651 3.072 ( -0.651 0.000 0.000) 0.651 3.162 ( -3.387 0.000 0.000) 3.387 3.223 ( 7.887 -0.000 -0.000) 7.887 3.442 ( 12.331 -0.000 -0.000) 12.331 3.456 ( -5.362 0.000 0.000) 5.362 3.584 ( 0.441 -0.000 -0.000) 0.441 3.742 ( -2.045 0.000 0.000) 2.045 3.863 ( -10.458 0.000 0.000) 10.458 3.963 ( -0.330 0.000 0.000) 0.330 4.033 ( 0.358 -0.000 -0.000) 0.358 4.286 ( -0.978 0.000 0.000) 0.978 4.390 ( -7.504 0.000 0.000) 7.504 4.412 ( 2.645 -0.000 -0.000) 2.645 4.689 ( 2.203 -0.000 -0.000) 2.203 4.935 ( 1.114 -0.000 -0.000) 1.114 4.942 ( 5.420 -0.000 -0.000) 5.420 5.057 ( -0.384 0.000 0.000) 0.384 5.149 ( -4.411 0.000 0.000) 4.411 5.323 ( 4.678 -0.000 -0.000) 4.678 5.369 ( -5.614 0.000 0.000) 5.614 5.371 ( 2.640 -0.000 -0.000) 2.640 5.472 ( -0.063 0.000 0.000) 0.063 5.593 ( 5.929 -0.000 -0.000) 5.929 5.722 ( 3.957 -0.000 -0.000) 3.957 5.956 ( -0.644 0.000 0.000) 0.644 6.230 ( 13.205 -0.000 -0.000) 13.205 6.888 ( -2.984 0.000 0.000) 2.984 6.899 ( -0.063 0.000 0.000) 0.063 7.062 ( 1.003 -0.000 -0.000) 1.003 7.817 ( -3.190 0.000 0.000) 3.190 7.993 ( 6.092 -0.000 -0.000) 6.092 7.996 ( -5.932 0.000 0.000) 5.932 8.630 ( 2.128 -0.000 -0.000) 2.128 9.150 ( 5.040 -0.000 -0.000) 5.040 9.194 ( -1.541 0.000 0.000) 1.541 9.850 ( -1.687 0.000 0.000) 1.687 10.122 ( -0.841 0.000 0.000) 0.841 10.329 ( -2.614 0.000 0.000) 2.614 10.859 ( 1.119 -0.000 -0.000) 1.119 11.277 ( 1.177 -0.000 -0.000) 1.177 11.409 ( 0.387 -0.000 -0.000) 0.387 11.525 ( -4.862 0.000 0.000) 4.862 11.628 ( 1.270 -0.000 -0.000) 1.270 11.869 ( -2.059 0.000 0.000) 2.059 11.938 ( -0.435 0.000 0.000) 0.435 12.068 ( 1.189 -0.000 -0.000) 1.189 12.322 ( -1.409 0.000 0.000) 1.409 12.561 ( -0.401 0.000 0.000) 0.401 14.484 ( -0.118 0.000 0.000) 0.118 14.556 ( -9.382 0.000 0.000) 9.382 14.849 ( 1.567 -0.000 -0.000) 1.567 15.039 ( 1.981 -0.000 -0.000) 1.981 15.098 ( -1.919 0.000 0.000) 1.919 15.173 ( 4.850 -0.000 -0.000) 4.850 15.489 ( -0.997 0.000 0.000) 0.997 15.661 ( -6.052 0.000 0.000) 6.052 16.036 ( -9.147 0.000 0.000) 9.147 16.190 ( 3.099 -0.000 -0.000) 3.099 16.357 ( -0.359 0.000 0.000) 0.359 16.423 ( 6.069 -0.000 -0.000) 6.069 17.230 ( 1.216 -0.000 -0.000) 1.216 17.406 ( 1.151 -0.000 -0.000) 1.151======================= Grid point 57 (17/44) =======================q-point: ( 0.14 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 44Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.240 ( 0.000 -0.000 31.980) 31.980 1.240 ( 0.000 -0.000 31.980) 31.980 2.370 ( 0.000 -0.000 56.606) 56.606 2.781 ( -0.000 0.000 0.035) 0.035 2.781 ( 0.000 -0.000 0.035) 0.035 3.344 ( -0.000 0.000 -4.042) 4.042 3.398 ( -0.000 0.000 -2.454) 2.454 3.473 ( -0.000 0.000 -2.935) 2.935 3.473 ( -0.000 0.000 -2.935) 2.935 3.705 ( -0.000 0.000 -1.163) 1.163 3.705 ( -0.000 0.000 -1.163) 1.163 3.714 ( 0.000 -0.000 7.105) 7.105 4.130 ( -0.000 0.000 -4.605) 4.605 4.370 ( -0.000 0.000 -4.313) 4.313 4.370 ( -0.000 0.000 -4.313) 4.313 4.416 ( 0.000 -0.000 16.462) 16.462 4.540 ( -0.000 0.000 -19.106) 19.106 4.544 ( -0.000 0.000 -2.631) 2.631 4.544 ( -0.000 0.000 -2.631) 2.631 4.795 ( 0.000 -0.000 5.082) 5.082 4.795 ( 0.000 -0.000 5.082) 5.082 5.023 ( 0.000 -0.000 1.918) 1.918 5.023 ( 0.000 -0.000 1.918) 1.918 5.354 ( -0.000 0.000 -7.240) 7.240 5.354 ( -0.000 0.000 -7.240) 7.240 5.360 ( -0.000 0.000 -4.057) 4.057 5.931 ( -0.000 0.000 -2.548) 2.548 5.931 ( -0.000 0.000 -2.548) 2.548 5.962 ( -0.000 0.000 -6.354) 6.354 6.133 ( -0.000 0.000 -12.582) 12.582 6.962 ( 0.000 -0.000 3.521) 3.521 7.588 ( 0.000 -0.000 13.430) 13.430 7.684 ( 0.000 -0.000 0.585) 0.585 7.684 ( 0.000 -0.000 0.585) 0.585 7.989 ( -0.000 0.000 -14.800) 14.800 8.626 ( -0.000 0.000 -9.134) 9.134 8.626 ( -0.000 0.000 -9.134) 9.134 8.739 ( 0.000 -0.000 6.913) 6.913 9.529 ( 0.000 -0.000 6.743) 6.743 9.529 ( 0.000 -0.000 6.743) 6.743 10.198 ( 0.000 -0.000 0.710) 0.710 10.198 ( 0.000 -0.000 0.710) 0.710 11.239 ( 0.000 -0.000 10.321) 10.321 11.239 ( 0.000 -0.000 10.321) 10.321 11.444 ( -0.000 0.000 -2.998) 2.998 11.444 ( -0.000 0.000 -2.998) 2.998 11.617 ( 0.000 -0.000 2.772) 2.772 11.617 ( 0.000 -0.000 2.772) 2.772 11.816 ( 0.000 -0.000 11.693) 11.693 12.028 ( -0.000 0.000 -11.880) 11.880 12.028 ( -0.000 0.000 -11.880) 11.880 13.020 ( -0.000 0.000 -8.266) 8.266 14.410 ( -0.000 0.000 -5.041) 5.041 14.546 ( 0.000 -0.000 9.753) 9.753 14.839 ( 0.000 -0.000 0.906) 0.906 14.839 ( 0.000 -0.000 0.906) 0.906 15.298 ( -0.000 0.000 -16.630) 16.630 15.513 ( -0.000 0.000 -7.271) 7.271 15.513 ( -0.000 0.000 -7.271) 7.271 15.645 ( 0.000 -0.000 4.302) 4.302 15.645 ( 0.000 -0.000 4.302) 4.302 16.453 ( 0.000 -0.000 12.081) 12.081 16.453 ( 0.000 -0.000 12.081) 12.081 16.624 ( -0.000 0.000 -3.797) 3.797 16.857 ( 0.000 -0.000 15.350) 15.350 16.954 ( -0.000 0.000 -11.728) 11.728======================= Grid point 58 (18/44) =======================q-point: ( 0.29 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.650 ( 3.014 1.740 30.464) 30.662 1.707 ( 4.799 2.771 28.856) 29.383 2.608 ( -12.469 -7.199 -2.150) 14.557 2.864 ( -3.472 -2.005 1.326) 4.223 3.119 ( 7.074 4.084 40.403) 41.220 3.189 ( -3.565 -2.058 -8.127) 9.110 3.359 ( 6.189 3.573 1.555) 7.313 3.454 ( 3.424 1.977 -3.019) 4.974 3.566 ( 7.852 4.534 -2.425) 9.386 3.664 ( -2.313 -1.336 1.634) 3.131 3.695 ( 0.635 0.367 -3.419) 3.497 3.863 ( 4.179 2.413 6.954) 8.465 4.042 ( -2.822 -1.629 -4.707) 5.725 4.199 ( -3.634 -2.098 -9.915) 10.766 4.253 ( -5.006 -2.890 -3.664) 6.843 4.293 ( -6.162 -3.557 -10.795) 12.929 4.484 ( -3.730 -2.154 0.778) 4.377 4.515 ( 0.329 0.190 -2.807) 2.832 4.698 ( 4.032 2.328 15.880) 16.549 4.837 ( -4.817 -2.781 -0.079) 5.562 4.851 ( 0.194 0.112 4.615) 4.621 5.077 ( -1.939 -1.119 6.263) 6.651 5.122 ( 6.964 4.020 -2.105) 8.312 5.184 ( 1.606 0.927 -4.695) 5.047 5.361 ( 6.102 3.523 -4.420) 8.317 5.427 ( 8.125 4.691 -6.426) 11.372 5.867 ( -2.596 -1.499 -5.252) 6.048 5.867 ( -2.133 -1.231 -2.710) 3.662 5.915 ( 1.645 0.950 1.882) 2.674 5.983 ( 0.265 0.153 -10.445) 10.450 6.992 ( 1.544 0.891 -0.916) 2.004 7.624 ( -5.502 -3.177 -9.551) 11.472 7.644 ( 1.892 1.092 -11.809) 12.010 7.725 ( -1.536 -0.887 7.962) 8.157 7.811 ( 3.956 2.284 -5.881) 7.447 8.313 ( -12.653 -7.305 -1.232) 14.662 8.724 ( 5.795 3.346 -4.591) 8.115 8.798 ( -1.807 -1.043 6.380) 6.712 9.500 ( -2.242 -1.294 3.406) 4.278 9.737 ( 6.788 3.919 4.151) 8.870 10.155 ( -1.966 -1.135 -2.101) 3.093 10.215 ( -1.076 -0.621 0.846) 1.503 11.250 ( -2.794 -1.613 4.270) 5.351 11.357 ( 0.539 0.311 -4.662) 4.704 11.429 ( 0.821 0.474 -1.427) 1.713 11.508 ( 2.780 1.605 11.582) 12.018 11.649 ( -0.507 -0.293 3.026) 3.083 11.697 ( 0.456 0.263 8.353) 8.369 11.848 ( -1.873 -1.081 -8.455) 8.728 11.852 ( -2.054 -1.186 -10.174) 10.447 12.039 ( 5.369 3.100 7.973) 10.100 12.865 ( -4.410 -2.546 -7.361) 8.951 14.371 ( 2.068 1.194 -4.782) 5.345 14.687 ( 0.494 0.285 10.594) 10.609 14.816 ( -4.108 -2.372 5.376) 7.170 14.822 ( -2.154 -1.244 -0.903) 2.646 15.101 ( -0.531 -0.307 -10.233) 10.251 15.363 ( -2.383 -1.376 -5.172) 5.858 15.472 ( 0.394 0.227 -3.569) 3.598 15.618 ( -5.775 -3.334 5.032) 8.354 15.790 ( 3.709 2.142 7.718) 8.827 16.189 ( -17.537 -10.125 7.482) 21.588 16.759 ( 4.274 2.468 -11.747) 12.741 16.807 ( 9.715 5.609 11.152) 15.818 16.838 ( 7.442 4.296 -10.565) 13.618 17.031 ( 0.543 0.314 11.473) 11.490======================= Grid point 59 (19/44) =======================q-point: ( 0.43 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.102 ( 5.343 3.085 26.730) 27.433 2.146 ( 5.229 3.019 22.806) 23.592 2.252 ( -18.729 -10.813 -2.420) 21.761 2.497 ( -19.754 -11.405 -11.802) 25.682 3.240 ( 4.612 2.663 -0.471) 5.347 3.418 ( 7.214 4.165 1.999) 8.566 3.466 ( -0.081 -0.047 -2.019) 2.021 3.492 ( 2.203 1.272 -3.676) 4.470 3.640 ( 0.658 0.380 -6.920) 6.962 3.686 ( 1.097 0.633 3.866) 4.068 3.889 ( -6.306 -3.641 -2.910) 7.842 3.902 ( -5.527 -3.191 -6.487) 9.100 3.978 ( -2.872 -1.658 -15.159) 15.518 4.003 ( 13.634 7.872 26.203) 30.569 4.123 ( -1.657 -0.957 -0.940) 2.132 4.194 ( 1.782 1.029 5.963) 6.308 4.443 ( -2.162 -1.248 4.507) 5.152 4.447 ( -8.636 -4.986 -0.416) 9.980 4.680 ( -6.019 -3.475 0.620) 6.978 4.898 ( -1.583 -0.914 8.674) 8.864 4.966 ( 2.396 1.384 10.099) 10.471 5.027 ( -0.457 -0.264 -2.662) 2.714 5.213 ( 6.936 4.004 -2.678) 8.445 5.319 ( 6.256 3.612 3.486) 8.021 5.477 ( 8.189 4.728 -8.627) 12.800 5.478 ( 8.503 4.909 -1.255) 9.898 5.711 ( -5.409 -3.123 -6.431) 8.965 5.811 ( -1.781 -1.028 -1.271) 2.418 5.884 ( 1.832 1.058 -6.877) 7.195 6.111 ( 7.740 4.469 12.372) 15.263 7.001 ( 3.109 1.795 -5.081) 6.221 7.294 ( -8.239 -4.757 -15.807) 18.449 7.466 ( 1.591 0.919 -19.615) 19.701 7.763 ( 1.611 0.930 -1.685) 2.510 7.921 ( 5.911 3.413 2.828) 7.388 8.089 ( -11.169 -6.448 1.617) 12.998 8.741 ( -3.179 -1.835 4.572) 5.863 8.860 ( 0.098 0.057 6.343) 6.344 9.519 ( 4.026 2.324 -3.890) 6.061 9.892 ( 4.205 2.428 2.515) 5.469 10.067 ( -3.191 -1.842 -3.456) 5.052 10.176 ( -3.551 -2.050 0.703) 4.160 11.247 ( 0.553 0.320 -2.097) 2.193 11.283 ( -1.173 -0.677 -4.937) 5.120 11.423 ( -0.513 -0.296 -0.575) 0.826 11.595 ( -3.940 -2.275 -2.175) 5.043 11.658 ( 1.212 0.700 4.280) 4.503 11.667 ( -1.957 -1.130 -9.732) 9.991 11.842 ( 1.710 0.987 10.568) 10.751 11.852 ( 1.865 1.077 6.088) 6.457 12.220 ( 3.282 1.895 5.154) 6.397 12.694 ( -4.913 -2.836 -4.225) 7.073 14.354 ( 1.078 0.622 -3.395) 3.616 14.681 ( -6.509 -3.758 -5.765) 9.472 14.785 ( -2.194 -1.267 8.044) 8.434 14.884 ( 0.435 0.251 8.953) 8.967 15.068 ( 3.306 1.908 -2.178) 4.395 15.294 ( 0.591 0.341 -2.280) 2.380 15.436 ( -0.289 -0.167 -3.451) 3.467 15.561 ( -6.948 -4.012 7.079) 10.699 15.971 ( 2.556 1.476 10.425) 10.835 15.985 ( -11.164 -6.445 4.802) 13.756 16.600 ( 0.102 0.059 -14.898) 14.898 16.829 ( 3.642 2.103 -12.043) 12.756 17.077 ( 3.777 2.181 8.606) 9.648 17.195 ( 5.094 2.941 7.482) 9.517======================= Grid point 60 (20/44) =======================q-point: (-0.43 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.788 ( -22.345 -12.901 -2.690) 25.941 1.937 ( -22.234 -12.837 -9.154) 27.257 2.507 ( 4.924 2.843 19.495) 20.307 2.551 ( 5.972 3.448 20.517) 21.645 3.037 ( -21.108 -12.187 -6.742) 25.289 3.410 ( -2.000 -1.155 -2.935) 3.735 3.423 ( -0.474 -0.274 -6.166) 6.191 3.571 ( 0.610 0.352 -5.137) 5.185 3.614 ( -3.197 -1.846 -5.747) 6.831 3.625 ( 4.585 2.647 -3.788) 6.509 3.787 ( 0.126 0.072 -10.296) 10.297 3.801 ( 3.484 2.011 5.815) 7.071 3.836 ( 1.978 1.142 -2.536) 3.413 4.076 ( -4.131 -2.385 -0.998) 4.873 4.252 ( -5.069 -2.927 1.250) 5.985 4.262 ( -2.298 -1.327 1.760) 3.184 4.378 ( 4.134 2.387 5.917) 7.602 4.660 ( -4.068 -2.349 7.736) 9.050 4.667 ( 8.704 5.025 15.825) 18.747 4.973 ( 0.153 0.089 6.417) 6.420 5.031 ( 2.616 1.510 1.070) 3.204 5.036 ( -1.353 -0.781 2.228) 2.721 5.400 ( 7.009 4.047 5.470) 9.768 5.421 ( 0.040 0.023 -8.726) 8.726 5.507 ( 2.046 1.181 -1.739) 2.933 5.564 ( 1.776 1.026 -3.349) 3.927 5.629 ( 10.176 5.875 -1.660) 11.867 5.791 ( 2.146 1.239 1.176) 2.743 5.901 ( 4.528 2.614 -1.316) 5.391 6.463 ( 7.669 4.428 17.757) 19.842 6.952 ( -6.135 -3.542 -14.288) 15.948 6.971 ( 3.475 2.006 -10.724) 11.450 7.262 ( 1.866 1.077 -16.475) 16.615 7.737 ( 0.090 0.052 -4.715) 4.716 7.903 ( -8.538 -4.930 -0.246) 9.862 8.089 ( 7.884 4.552 1.807) 9.281 8.759 ( -6.039 -3.487 13.908) 15.558 8.939 ( 2.426 1.400 0.409) 2.831 9.541 ( 7.386 4.265 -10.896) 13.837 9.912 ( -6.237 -3.601 2.224) 7.538 9.958 ( -4.148 -2.395 -1.690) 5.079 10.158 ( 1.684 0.972 2.164) 2.909 11.171 ( -0.989 -0.571 -9.391) 9.460 11.200 ( -1.653 -0.954 -3.208) 3.733 11.416 ( 0.114 0.066 1.341) 1.348 11.502 ( -3.850 -2.223 0.333) 4.458 11.569 ( 0.175 0.101 -3.555) 3.561 11.709 ( -0.636 -0.367 3.173) 3.257 11.930 ( -0.353 -0.204 1.953) 1.995 12.021 ( 3.542 2.045 8.984) 9.872 12.276 ( -0.232 -0.134 -1.264) 1.292 12.576 ( -4.244 -2.450 -0.706) 4.951 14.295 ( -4.993 -2.883 -1.648) 5.996 14.504 ( -3.782 -2.184 -3.373) 5.518 14.834 ( -2.486 -1.435 5.967) 6.621 14.964 ( -2.377 -1.372 4.914) 5.628 15.098 ( 2.472 1.427 -2.568) 3.840 15.340 ( 4.042 2.333 1.427) 4.880 15.369 ( -1.426 -0.823 -2.782) 3.232 15.562 ( -2.244 -1.296 7.485) 7.921 15.880 ( -5.753 -3.322 4.816) 8.205 16.137 ( -0.149 -0.086 11.475) 11.476 16.412 ( -0.454 -0.262 -13.191) 13.201 16.681 ( -1.742 -1.006 -13.423) 13.573 17.192 ( 0.508 0.293 4.648) 4.685 17.398 ( 6.755 3.900 4.217) 8.866======================= Grid point 61 (21/44) =======================q-point: (-0.29 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.338 ( -23.265 -13.432 3.670) 27.113 1.443 ( -23.580 -13.614 3.822) 27.495 2.387 ( -34.142 -19.712 -3.087) 39.545 2.766 ( 1.789 1.033 8.554) 8.800 2.892 ( 4.183 2.415 15.523) 16.257 3.239 ( -4.179 -2.413 -11.814) 12.762 3.346 ( 0.587 0.339 -3.179) 3.251 3.468 ( -2.676 -1.545 1.854) 3.603 3.524 ( -1.804 -1.041 -0.355) 2.113 3.633 ( -4.032 -2.328 -6.015) 7.606 3.766 ( 7.381 4.261 -3.802) 9.333 3.846 ( 1.591 0.919 -0.092) 1.840 3.996 ( 8.157 4.710 5.674) 10.996 4.026 ( -1.306 -0.754 -0.682) 1.655 4.218 ( -2.107 -1.216 -0.202) 2.441 4.243 ( 3.420 1.975 -3.333) 5.167 4.412 ( -1.215 -0.701 -3.186) 3.481 4.680 ( -6.182 -3.569 11.223) 13.301 4.921 ( 0.210 0.121 5.036) 5.042 5.033 ( 2.823 1.630 1.086) 3.436 5.106 ( -4.023 -2.323 -0.940) 4.740 5.123 ( -0.184 -0.106 12.474) 12.476 5.249 ( 3.090 1.784 -3.599) 5.068 5.389 ( 0.863 0.498 -10.127) 10.176 5.608 ( 7.221 4.169 -1.223) 8.428 5.641 ( 1.887 1.089 1.855) 2.862 5.846 ( 3.146 1.817 -1.819) 4.063 5.887 ( 14.839 8.567 -0.168) 17.135 6.017 ( 6.257 3.612 -0.208) 7.227 6.741 ( -2.517 -1.453 -3.450) 4.511 6.777 ( 7.084 4.090 -27.135) 28.341 6.888 ( 0.368 0.212 24.655) 24.658 7.160 ( 2.450 1.415 -4.031) 4.924 7.671 ( -1.796 -1.037 -1.846) 2.776 7.763 ( -5.485 -3.167 0.661) 6.368 8.266 ( 7.578 4.375 2.096) 8.998 8.869 ( -2.586 -1.493 16.440) 16.709 8.921 ( 2.826 1.632 -12.554) 12.971 9.503 ( 3.414 1.971 -13.601) 14.161 9.779 ( -10.472 -6.046 5.855) 13.436 9.893 ( -0.504 -0.291 0.536) 0.791 10.263 ( 3.567 2.059 4.092) 5.805 11.024 ( -1.601 -0.925 -7.895) 8.109 11.147 ( -1.796 -1.037 0.441) 2.120 11.450 ( 2.341 1.351 -0.212) 2.711 11.452 ( -3.167 -1.828 2.444) 4.398 11.554 ( -0.610 -0.352 1.200) 1.392 11.716 ( -2.322 -1.340 2.601) 3.736 11.896 ( -2.549 -1.472 -1.519) 3.312 12.173 ( 2.610 1.507 -4.967) 5.810 12.229 ( -0.975 -0.563 8.407) 8.482 12.476 ( -4.988 -2.880 -2.235) 6.178 14.135 ( -8.597 -4.964 0.547) 9.942 14.447 ( -2.296 -1.326 1.842) 3.228 14.792 ( -6.737 -3.890 1.165) 7.866 14.944 ( -3.409 -1.968 2.766) 4.811 15.117 ( 3.341 1.929 -2.882) 4.816 15.349 ( 3.573 2.063 -3.179) 5.208 15.452 ( 4.095 2.364 2.698) 5.444 15.640 ( 0.731 0.422 6.179) 6.236 15.851 ( -1.262 -0.728 -1.604) 2.167 16.246 ( -3.304 -1.908 10.772) 11.428 16.291 ( -0.705 -0.407 -2.155) 2.303 16.444 ( -5.271 -3.043 -11.276) 12.814 17.227 ( -0.336 -0.194 0.613) 0.725 17.546 ( 5.679 3.279 -0.729) 6.598======================= Grid point 62 (22/44) =======================q-point: (-0.14 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.018 ( -20.608 -11.898 16.022) 28.687 1.108 ( -23.740 -13.706 13.619) 30.609 1.781 ( -34.466 -19.899 24.396) 46.679 2.834 ( -0.229 -0.132 1.336) 1.362 2.911 ( -4.976 -2.873 -6.486) 8.665 3.241 ( 4.698 2.712 6.818) 8.713 3.345 ( 2.355 1.359 -2.141) 3.461 3.462 ( -1.421 -0.820 -3.717) 4.063 3.488 ( 1.068 0.616 3.231) 3.458 3.583 ( -0.371 -0.214 4.123) 4.146 3.810 ( 1.803 1.041 -3.727) 4.269 3.870 ( -1.829 -1.056 -0.884) 2.290 3.990 ( -0.220 -0.127 3.931) 3.940 4.189 ( 0.101 0.058 -0.459) 0.474 4.212 ( 6.416 3.704 0.763) 7.448 4.292 ( 6.710 3.874 -4.767) 9.097 4.348 ( 1.549 0.894 -0.748) 1.939 4.693 ( -8.193 -4.730 12.127) 15.381 4.901 ( -5.372 -3.102 -7.313) 9.590 4.906 ( -1.354 -0.782 -2.008) 2.545 5.030 ( -1.958 -1.131 -6.122) 6.527 5.129 ( -5.244 -3.028 -0.491) 6.075 5.357 ( 2.584 1.492 0.633) 3.050 5.437 ( 5.048 2.914 3.964) 7.049 5.576 ( -1.952 -1.127 -8.919) 9.199 5.743 ( 8.587 4.957 -5.165) 11.180 5.891 ( 3.747 2.163 -2.337) 4.917 6.068 ( 4.113 2.374 -7.237) 8.656 6.141 ( 11.923 6.883 -4.690) 14.544 6.230 ( -12.113 -6.994 -39.880) 42.262 6.772 ( -0.074 -0.042 9.314) 9.315 7.235 ( 3.011 1.738 8.217) 8.923 7.410 ( 12.743 7.357 24.186) 28.310 7.637 ( -2.539 -1.466 3.386) 4.479 7.725 ( -2.337 -1.349 7.201) 7.690 8.441 ( 6.162 3.558 4.310) 8.319 8.745 ( 3.260 1.882 -22.040) 22.359 9.060 ( 1.947 1.124 14.114) 14.292 9.311 ( -5.089 -2.938 -13.382) 14.615 9.680 ( -9.273 -5.354 8.492) 13.666 9.966 ( 5.935 3.427 1.242) 6.965 10.336 ( -0.653 -0.377 -0.597) 0.962 10.946 ( 0.936 0.540 -1.277) 1.673 11.143 ( -2.475 -1.429 5.515) 6.211 11.438 ( -1.389 -0.802 2.404) 2.890 11.502 ( 3.155 1.822 -1.717) 4.028 11.568 ( -1.212 -0.700 3.917) 4.160 11.684 ( -3.425 -1.977 1.251) 4.148 11.819 ( -4.319 -2.494 0.455) 5.008 12.137 ( 2.165 1.250 -0.106) 2.502 12.316 ( -4.520 -2.609 -7.171) 8.869 12.468 ( 8.423 4.863 19.352) 21.658 14.061 ( -3.312 -1.912 11.910) 12.509 14.438 ( -3.296 -1.903 5.527) 6.711 14.645 ( -6.363 -3.674 -2.411) 7.733 14.905 ( -3.615 -2.087 2.031) 4.642 15.166 ( 5.229 3.019 -2.104) 6.394 15.410 ( 6.807 3.930 -4.754) 9.186 15.554 ( 2.339 1.351 3.140) 4.142 15.726 ( 0.197 0.114 -5.934) 5.939 15.766 ( 2.657 1.534 -1.281) 3.324 16.147 ( -5.553 -3.206 -9.257) 11.261 16.281 ( -5.825 -3.363 9.232) 11.423 16.423 ( -0.468 -0.270 15.282) 15.292 17.192 ( -1.089 -0.629 -3.979) 4.173 17.551 ( 0.324 0.187 -11.881) 11.887======================= Grid point 65 (23/44) =======================q-point: ( 0.29 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.009 ( 0.000 0.146 28.859) 28.860 2.096 ( 0.000 5.363 28.422) 28.923 2.657 ( 0.000 -10.809 -0.087) 10.809 2.944 ( 0.000 3.658 5.230) 6.382 3.001 ( -0.000 -6.365 -18.560) 19.621 3.268 ( -0.000 0.595 -1.483) 1.598 3.324 ( 0.000 -1.705 2.774) 3.256 3.525 ( -0.000 8.031 -4.905) 9.410 3.613 ( 0.000 -5.344 -1.136) 5.463 3.698 ( -0.000 1.110 -0.725) 1.326 3.744 ( 0.000 10.968 33.143) 34.911 3.957 ( 0.000 2.661 6.113) 6.667 3.970 ( -0.000 -1.226 -8.382) 8.471 4.050 ( -0.000 -5.668 -6.686) 8.765 4.182 ( -0.000 0.072 -7.506) 7.506 4.320 ( 0.000 -1.304 1.838) 2.254 4.388 ( -0.000 -6.314 -4.186) 7.575 4.522 ( 0.000 -2.314 1.032) 2.533 4.879 ( -0.000 -0.733 -2.375) 2.485 4.925 ( 0.000 0.859 20.400) 20.418 4.937 ( 0.000 3.734 5.189) 6.393 5.051 ( 0.000 -2.754 2.039) 3.426 5.126 ( -0.000 1.303 -6.787) 6.911 5.193 ( -0.000 2.399 -3.563) 4.296 5.274 ( 0.000 7.854 5.491) 9.583 5.344 ( -0.000 7.151 -8.608) 11.191 5.809 ( -0.000 -1.602 -5.905) 6.118 5.828 ( -0.000 -2.248 -4.212) 4.774 5.881 ( -0.000 1.116 -3.511) 3.684 5.904 ( 0.000 1.060 2.057) 2.314 6.956 ( -0.000 0.750 -3.514) 3.593 7.426 ( -0.000 -3.448 -17.684) 18.017 7.497 ( -0.000 -3.764 -18.519) 18.898 7.625 ( -0.000 8.718 -9.217) 12.687 7.900 ( 0.000 -3.186 11.594) 12.024 8.336 ( 0.000 -11.867 1.865) 12.012 8.678 ( -0.000 3.588 -0.919) 3.703 8.885 ( 0.000 2.508 5.184) 5.758 9.493 ( 0.000 -8.390 0.210) 8.392 9.801 ( 0.000 9.385 3.310) 9.952 10.098 ( -0.000 -6.038 -2.133) 6.404 10.247 ( -0.000 3.852 -1.161) 4.023 11.195 ( -0.000 -5.050 -5.433) 7.417 11.340 ( -0.000 6.245 -5.593) 8.383 11.431 ( 0.000 -6.533 4.602) 7.991 11.628 ( 0.000 4.028 4.830) 6.289 11.674 ( -0.000 -1.744 -2.425) 2.987 11.712 ( -0.000 -0.967 -9.611) 9.659 11.803 ( 0.000 0.155 6.541) 6.543 11.831 ( 0.000 2.818 8.658) 9.105 12.165 ( 0.000 1.982 10.732) 10.913 12.766 ( -0.000 -2.543 -8.333) 8.712 14.331 ( -0.000 3.118 -2.355) 3.908 14.791 ( 0.000 -3.726 6.685) 7.654 14.854 ( -0.000 -2.637 -2.422) 3.581 14.866 ( 0.000 1.942 7.274) 7.529 15.011 ( -0.000 2.725 -3.483) 4.423 15.261 ( -0.000 -7.444 -2.765) 7.941 15.452 ( -0.000 5.042 -5.044) 7.132 15.721 ( 0.000 -4.845 7.227) 8.701 15.887 ( 0.000 3.248 10.264) 10.766 16.428 ( -0.000 -3.484 -4.213) 5.467 16.462 ( 0.000 -14.063 6.107) 15.332 16.630 ( -0.000 1.961 -14.098) 14.234 17.003 ( -0.000 16.606 3.777) 17.030 17.142 ( 0.000 -0.053 6.788) 6.788======================= Grid point 66 (24/44) =======================q-point: ( 0.43 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.354 ( -11.474 -9.615 3.069) 15.281 2.377 ( 2.040 -0.584 24.131) 24.224 2.492 ( -6.885 -3.401 7.186) 10.517 2.614 ( -15.972 0.207 5.907) 17.031 3.163 ( 11.329 0.778 1.913) 11.515 3.320 ( 6.598 -2.389 0.738) 7.056 3.388 ( 2.406 3.402 -0.420) 4.188 3.493 ( -0.622 -1.365 -1.965) 2.472 3.531 ( 1.398 -1.509 -7.208) 7.495 3.684 ( 1.325 -1.318 -5.100) 5.431 3.795 ( -4.499 -4.848 -7.543) 10.032 3.841 ( -1.189 -1.449 -6.989) 7.236 3.990 ( -10.130 3.093 -3.798) 11.252 4.154 ( -3.085 -3.065 2.839) 5.193 4.195 ( 4.178 2.603 4.525) 6.686 4.326 ( 1.773 7.248 20.762) 22.062 4.424 ( 4.416 -2.916 1.571) 5.521 4.521 ( -1.129 -3.583 3.732) 5.296 4.756 ( -5.954 -2.327 -1.566) 6.582 5.000 ( -2.065 0.910 0.909) 2.433 5.032 ( -1.484 6.349 -0.998) 6.596 5.073 ( -2.237 -0.050 3.754) 4.370 5.186 ( 4.327 0.001 7.021) 8.248 5.268 ( 6.111 4.289 -0.163) 7.468 5.338 ( 5.599 3.451 -1.493) 6.745 5.407 ( 4.872 7.418 -1.847) 9.065 5.706 ( -4.732 -2.684 -4.686) 7.180 5.754 ( 3.724 1.064 -6.314) 7.407 5.824 ( -4.006 1.332 -0.042) 4.222 6.108 ( 13.478 3.974 6.205) 15.361 6.920 ( 0.708 0.497 -3.829) 3.925 7.127 ( -4.027 -4.646 -17.674) 18.713 7.233 ( -0.592 -1.744 -15.201) 15.312 7.642 ( 4.835 9.717 -8.344) 13.690 7.991 ( -0.246 -4.468 8.706) 9.788 8.185 ( -8.660 -7.791 -0.245) 11.651 8.726 ( 5.489 -3.207 0.420) 6.371 8.978 ( -1.649 7.001 4.064) 8.262 9.405 ( 1.103 -8.492 -2.763) 8.998 9.934 ( 1.592 7.475 3.502) 8.407 10.014 ( -0.683 -6.190 -1.775) 6.476 10.241 ( -3.136 3.627 -1.169) 4.935 11.082 ( 2.284 -6.502 -7.074) 9.876 11.309 ( -1.781 7.180 -5.975) 9.509 11.405 ( 0.271 -5.708 -0.426) 5.730 11.584 ( -2.294 -2.558 -2.248) 4.106 11.620 ( -1.476 -0.066 -0.869) 1.714 11.719 ( -0.067 4.369 2.424) 4.997 11.928 ( 0.216 -0.460 8.259) 8.274 11.963 ( 0.640 2.160 7.518) 7.848 12.284 ( -0.112 0.499 5.327) 5.351 12.644 ( -0.752 -1.587 -6.230) 6.473 14.352 ( -0.121 3.086 1.137) 3.291 14.706 ( -7.785 -4.631 -1.653) 9.208 14.852 ( 1.240 -2.932 4.481) 5.497 14.995 ( 0.116 2.178 7.144) 7.469 15.045 ( 1.196 3.476 0.349) 3.692 15.204 ( 4.017 -4.808 -1.729) 6.499 15.423 ( -1.352 4.358 -4.421) 6.353 15.722 ( -6.186 -5.024 8.091) 11.356 16.085 ( 3.066 1.803 12.045) 12.559 16.175 ( -13.619 -7.063 3.033) 15.638 16.418 ( 0.122 -0.901 -11.561) 11.597 16.586 ( 9.040 -4.442 -8.046) 12.892 17.173 ( 0.666 7.747 3.159) 8.393 17.222 ( 3.321 3.725 2.184) 5.447======================= Grid point 67 (25/44) =======================q-point: (-0.43 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.990 ( -20.329 -13.676 2.936) 24.676 2.151 ( -22.384 -6.535 1.600) 23.373 2.684 ( 2.529 -0.506 16.282) 16.485 2.867 ( -2.656 6.521 22.605) 23.676 3.179 ( -7.637 -5.907 -3.686) 10.335 3.284 ( -3.856 -6.207 -10.598) 12.873 3.379 ( -2.889 -5.329 -3.914) 7.216 3.430 ( 8.252 -5.890 -1.495) 10.248 3.557 ( 0.359 0.806 -4.731) 4.812 3.566 ( 2.019 4.200 1.697) 4.960 3.735 ( 4.628 -0.119 0.393) 4.646 3.760 ( -2.892 2.513 -4.918) 6.234 3.891 ( -1.324 4.818 2.874) 5.764 4.078 ( -3.816 -4.517 -1.194) 6.033 4.265 ( -1.960 -3.948 -1.305) 4.597 4.331 ( -8.199 -3.137 -1.669) 8.936 4.423 ( -0.124 1.055 1.912) 2.187 4.769 ( 4.054 1.462 9.828) 10.731 4.787 ( 5.597 4.372 9.020) 11.480 4.993 ( -0.539 1.644 -1.517) 2.301 5.055 ( 1.213 3.083 0.886) 3.429 5.114 ( -1.314 2.901 6.502) 7.240 5.260 ( 3.508 -2.534 -4.853) 6.502 5.352 ( 6.076 1.769 -5.347) 8.285 5.438 ( 0.362 0.382 -2.607) 2.660 5.496 ( 7.133 3.801 -1.723) 8.264 5.619 ( -0.181 3.384 1.934) 3.902 5.771 ( 4.475 3.029 -4.177) 6.830 5.829 ( 2.546 4.506 -1.337) 5.345 6.413 ( 15.507 4.275 -3.166) 16.394 6.857 ( -4.534 -2.139 -7.592) 9.098 6.901 ( 0.001 -0.109 2.489) 2.491 7.092 ( 1.639 -0.443 -5.794) 6.038 7.691 ( 1.146 6.445 -2.296) 6.937 7.953 ( -6.282 -5.023 -3.564) 8.797 8.101 ( 1.457 -1.206 6.634) 6.898 8.762 ( 4.635 -6.457 -1.624) 8.112 9.026 ( -0.854 9.006 -4.999) 10.335 9.352 ( 1.905 -5.810 1.807) 6.376 9.926 ( -1.546 -6.453 -0.310) 6.643 10.038 ( -2.562 2.769 3.908) 5.432 10.212 ( -2.301 4.820 0.307) 5.350 10.982 ( 2.700 -6.539 -5.323) 8.854 11.254 ( -3.308 5.856 -4.982) 8.370 11.370 ( 2.442 -1.190 -2.560) 3.733 11.530 ( -2.477 -3.094 2.679) 4.784 11.614 ( -2.220 0.724 2.777) 3.628 11.770 ( -1.046 2.470 2.101) 3.408 11.965 ( -2.399 -1.675 1.876) 3.476 12.071 ( 2.188 1.515 3.161) 4.132 12.303 ( -2.078 -0.748 1.502) 2.671 12.564 ( -0.737 -0.814 -3.978) 4.127 14.378 ( -4.933 0.468 3.635) 6.145 14.544 ( -6.490 -4.162 1.707) 7.897 14.899 ( 0.458 -1.717 3.205) 3.665 15.049 ( -2.048 0.130 1.927) 2.815 15.062 ( -0.821 -0.152 -0.359) 0.909 15.258 ( 6.242 -0.713 -0.913) 6.349 15.382 ( -1.513 4.271 -2.821) 5.338 15.689 ( -5.180 -5.023 7.680) 10.538 15.981 ( -8.450 -4.718 -1.676) 9.822 16.261 ( 1.971 -1.680 6.008) 6.543 16.327 ( -0.831 1.484 2.085) 2.691 16.518 ( 1.506 -2.705 -8.393) 8.946 17.224 ( 0.609 1.590 -0.241) 1.720 17.358 ( 5.861 5.685 -0.880) 8.213======================= Grid point 68 (26/44) =======================q-point: (-0.29 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.653 ( -21.962 -11.636 10.776) 27.089 1.838 ( -24.642 -7.189 11.871) 28.281 2.802 ( -24.260 -7.466 3.885) 25.679 2.806 ( -3.553 -4.486 4.940) 7.560 3.012 ( -1.283 -8.258 -13.310) 15.716 3.163 ( -0.513 3.722 16.191) 16.621 3.285 ( 1.532 -3.955 1.530) 4.509 3.477 ( 0.790 -0.537 -0.092) 0.960 3.541 ( -0.326 -0.212 0.324) 0.506 3.650 ( 3.261 6.386 -3.377) 7.926 3.718 ( -3.429 5.760 1.733) 6.924 3.872 ( 0.665 0.454 4.882) 4.948 3.945 ( 4.327 -1.910 -1.016) 4.838 4.010 ( 1.803 -0.215 1.762) 2.530 4.134 ( 0.789 -3.010 -5.202) 6.061 4.244 ( -2.639 -0.890 -0.508) 2.831 4.407 ( -2.309 0.886 -3.627) 4.390 4.831 ( 1.422 -6.530 1.354) 6.819 4.952 ( -3.592 -0.270 0.988) 3.735 5.011 ( 3.046 2.208 3.099) 4.874 5.062 ( -2.882 -3.787 -6.982) 8.450 5.187 ( 4.956 0.991 -7.666) 9.183 5.267 ( -1.824 -3.725 3.547) 5.458 5.302 ( 3.448 7.221 9.238) 12.222 5.495 ( 6.725 3.332 -2.936) 8.059 5.586 ( 1.891 1.344 -8.217) 8.538 5.723 ( 11.799 4.253 -0.167) 12.543 5.819 ( 1.729 7.526 -3.010) 8.288 5.888 ( 7.271 2.956 -6.804) 10.388 6.386 ( 2.756 1.123 -25.380) 25.554 6.807 ( -2.501 1.158 7.568) 8.054 7.090 ( 8.249 0.637 13.633) 15.948 7.144 ( 2.983 2.499 8.432) 9.286 7.730 ( -3.186 2.641 5.014) 6.501 7.807 ( -3.110 -2.187 -1.686) 4.159 8.239 ( 6.364 1.245 5.135) 8.271 8.663 ( 0.681 -5.528 -13.075) 14.212 9.016 ( 5.069 4.574 -8.586) 10.970 9.392 ( -2.663 0.962 6.249) 6.861 9.862 ( 0.005 -4.992 0.689) 5.039 9.990 ( -9.374 -0.568 4.241) 10.305 10.284 ( 2.685 2.382 2.123) 4.170 10.927 ( 1.130 -2.229 -1.315) 2.824 11.214 ( -2.092 3.908 -0.880) 4.519 11.389 ( 3.418 1.276 -1.789) 4.064 11.514 ( -2.663 -2.871 4.445) 5.924 11.625 ( -2.222 -0.645 3.821) 4.466 11.779 ( -2.461 -0.208 1.735) 3.018 11.911 ( -2.898 -0.956 -0.968) 3.201 12.101 ( 1.415 0.501 -4.641) 4.877 12.324 ( 1.407 -0.617 6.820) 6.991 12.470 ( -3.863 -0.563 -5.597) 6.824 14.284 ( -10.215 -2.743 5.274) 11.819 14.527 ( -2.358 -2.166 6.812) 7.527 14.862 ( -5.760 -2.989 -1.755) 6.722 15.024 ( -2.265 -2.479 -0.253) 3.368 15.041 ( 0.979 0.135 1.052) 1.444 15.273 ( 2.093 4.950 -6.434) 8.384 15.443 ( 4.541 0.902 3.066) 5.552 15.682 ( -0.287 -6.212 3.306) 7.043 15.794 ( -4.523 -1.123 -6.857) 8.291 16.246 ( -0.917 -4.928 -7.408) 8.944 16.400 ( -0.210 -0.577 10.132) 10.150 16.496 ( -3.943 4.018 8.624) 10.299 17.218 ( -0.269 0.484 -2.964) 3.015 17.442 ( 5.561 3.261 -5.680) 8.591======================= Grid point 69 (27/44) =======================q-point: (-0.14 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.445 ( -19.333 -8.816 18.396) 28.106 1.566 ( -25.452 -6.312 13.970) 29.712 2.555 ( -27.997 -2.794 31.448) 42.197 2.723 ( 2.542 -11.050 -10.517) 15.465 2.821 ( 4.398 -6.818 -3.633) 8.890 3.285 ( -2.422 0.568 0.643) 2.569 3.381 ( -0.380 3.621 9.662) 10.325 3.466 ( -3.053 4.943 -2.727) 6.418 3.532 ( -1.184 0.082 4.350) 4.509 3.684 ( -1.435 3.743 0.415) 4.030 3.772 ( -0.606 4.229 2.163) 4.789 3.854 ( -1.215 -0.744 -2.576) 2.944 4.000 ( 5.036 -2.984 -2.173) 6.244 4.082 ( 9.516 -2.212 1.416) 9.872 4.188 ( 1.441 1.848 1.295) 2.677 4.226 ( 2.623 3.194 0.859) 4.221 4.337 ( 0.134 0.531 -1.853) 1.932 4.712 ( 0.986 -7.737 -9.678) 12.430 4.850 ( -1.038 -2.959 -13.055) 13.426 4.955 ( -4.986 -5.608 4.770) 8.892 4.976 ( -4.205 -0.099 -2.401) 4.843 5.105 ( -0.140 -5.476 -1.264) 5.621 5.356 ( 0.235 2.325 0.430) 2.376 5.420 ( -1.138 -0.618 -8.232) 8.333 5.538 ( 1.587 3.904 10.460) 11.277 5.598 ( 4.031 4.308 -8.346) 10.221 5.819 ( 2.004 4.895 -4.984) 7.268 5.907 ( 5.132 1.504 -8.900) 10.383 5.960 ( 11.372 3.773 -2.306) 12.201 6.008 ( -6.543 1.233 -20.321) 21.384 6.917 ( -1.655 1.828 9.605) 9.917 7.329 ( 4.483 1.892 11.494) 12.481 7.437 ( 11.456 2.411 7.294) 13.793 7.774 ( -4.070 1.538 8.492) 9.542 7.809 ( 0.974 -0.941 5.360) 5.528 8.394 ( 2.135 -4.140 -19.881) 20.420 8.436 ( 6.409 2.433 5.251) 8.635 9.018 ( 7.452 0.116 -11.351) 13.579 9.400 ( -9.653 4.566 6.364) 12.431 9.866 ( -3.581 -1.484 3.524) 5.239 9.935 ( -0.334 -0.340 4.340) 4.367 10.317 ( 0.537 -3.455 -0.695) 3.565 10.962 ( 0.975 3.912 3.664) 5.448 11.247 ( 0.191 1.571 4.884) 5.134 11.426 ( 2.179 1.266 -1.710) 3.046 11.510 ( -2.970 -1.405 3.999) 5.176 11.633 ( -1.718 -2.703 4.209) 5.289 11.735 ( -4.057 -2.688 0.980) 4.964 11.869 ( -1.405 0.994 -0.451) 1.779 12.041 ( 2.605 -1.552 -7.930) 8.490 12.294 ( -7.202 1.244 -7.694) 10.612 12.537 ( 10.765 0.701 10.900) 15.336 14.264 ( -3.662 -0.502 12.951) 13.468 14.567 ( -3.262 -2.566 9.073) 9.977 14.682 ( -7.732 -2.950 -4.755) 9.544 14.946 ( -2.156 -4.483 -1.515) 5.200 15.103 ( 3.363 3.062 0.615) 4.589 15.292 ( 4.186 7.119 -6.882) 10.750 15.529 ( 2.924 -4.474 -0.744) 5.396 15.605 ( 2.956 -3.759 -3.261) 5.788 15.741 ( -0.783 -1.250 2.080) 2.550 16.064 ( -2.004 -5.364 -6.745) 8.848 16.516 ( -5.200 4.937 9.568) 11.957 16.644 ( -0.712 3.322 14.786) 15.172 17.139 ( -2.174 -0.854 -6.403) 6.816 17.406 ( 0.439 0.137 -10.629) 10.639======================= Grid point 73 (28/44) =======================q-point: ( 0.43 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.365 ( 0.000 -12.520 2.176) 12.708 2.568 ( 0.000 -6.757 2.971) 7.382 2.644 ( 0.000 -0.322 19.178) 19.180 2.992 ( 0.000 5.839 22.284) 23.037 3.042 ( -0.000 -0.959 -0.308) 1.007 3.255 ( 0.000 -7.628 -0.784) 7.668 3.356 ( 0.000 -4.380 -0.032) 4.380 3.393 ( -0.000 -5.680 -13.970) 15.080 3.444 ( -0.000 2.211 -0.415) 2.250 3.566 ( -0.000 -0.073 -4.596) 4.596 3.761 ( -0.000 -0.337 -3.254) 3.271 3.812 ( -0.000 5.220 -0.301) 5.228 4.082 ( -0.000 1.265 -3.867) 4.069 4.137 ( 0.000 -8.822 -0.038) 8.822 4.215 ( 0.000 4.792 2.976) 5.641 4.348 ( -0.000 -1.884 -3.049) 3.584 4.546 ( 0.000 -5.612 7.971) 9.749 4.652 ( 0.000 10.115 14.501) 17.681 4.737 ( -0.000 -2.968 -2.938) 4.176 5.014 ( -0.000 0.322 -2.463) 2.484 5.048 ( -0.000 1.822 -1.024) 2.090 5.172 ( 0.000 5.798 6.703) 8.863 5.205 ( -0.000 5.096 -5.528) 7.519 5.241 ( -0.000 -2.293 -4.351) 4.918 5.316 ( -0.000 8.131 0.330) 8.138 5.454 ( 0.000 4.815 5.264) 7.134 5.619 ( -0.000 -5.543 -7.085) 8.996 5.675 ( -0.000 1.304 -2.938) 3.215 5.943 ( -0.000 1.701 -3.075) 3.514 6.017 ( -0.000 6.985 1.254) 7.096 6.897 ( 0.000 0.194 0.263) 0.327 6.935 ( -0.000 -2.187 -10.153) 10.386 7.075 ( -0.000 -1.907 -6.086) 6.378 7.647 ( -0.000 13.028 -1.425) 13.106 8.014 ( 0.000 -7.140 1.888) 7.385 8.188 ( 0.000 -7.539 1.087) 7.617 8.635 ( -0.000 -0.650 -3.357) 3.420 9.006 ( -0.000 7.071 -13.453) 15.198 9.368 ( 0.000 -10.989 13.910) 17.727 9.952 ( 0.000 -5.677 -0.934) 5.754 10.032 ( 0.000 6.831 3.166) 7.529 10.286 ( -0.000 4.266 -0.921) 4.364 10.932 ( -0.000 -5.551 -4.776) 7.323 11.308 ( -0.000 6.219 -4.468) 7.658 11.324 ( -0.000 -3.675 -4.265) 5.629 11.588 ( -0.000 0.605 -0.468) 0.765 11.638 ( 0.000 -2.575 4.350) 5.055 11.782 ( 0.000 3.871 1.479) 4.144 12.009 ( 0.000 -2.112 4.767) 5.214 12.044 ( 0.000 0.942 3.730) 3.847 12.334 ( 0.000 -0.148 1.535) 1.542 12.561 ( -0.000 0.267 -5.615) 5.621 14.422 ( 0.000 2.815 5.169) 5.886 14.740 ( 0.000 -6.056 1.786) 6.314 14.856 ( 0.000 -1.700 3.012) 3.459 15.073 ( 0.000 -0.794 -0.141) 0.806 15.085 ( 0.000 3.471 1.726) 3.876 15.101 ( 0.000 -2.679 0.609) 2.748 15.422 ( -0.000 4.370 -3.400) 5.537 15.827 ( 0.000 -6.712 7.813) 10.300 16.187 ( 0.000 -1.258 4.777) 4.939 16.303 ( -0.000 2.453 -13.757) 13.974 16.305 ( 0.000 -12.818 0.447) 12.826 16.354 ( 0.000 1.394 8.187) 8.304 17.203 ( -0.000 1.169 -2.373) 2.645 17.274 ( -0.000 9.551 -0.248) 9.554======================= Grid point 74 (29/44) =======================q-point: (-0.43 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.233 ( -14.631 -10.342 9.554) 20.305 2.461 ( -14.782 -5.468 10.181) 18.764 2.771 ( 0.643 -8.757 1.536) 8.914 3.029 ( -0.389 -7.288 -10.873) 13.095 3.098 ( 1.842 -5.695 -6.201) 8.618 3.217 ( 0.303 -0.997 12.215) 12.259 3.306 ( 1.784 2.355 9.934) 10.364 3.432 ( -0.113 -0.753 -1.548) 1.725 3.478 ( 8.473 -0.650 2.779) 8.941 3.556 ( 0.482 2.999 0.311) 3.053 3.741 ( -1.385 0.683 1.393) 2.079 3.848 ( -5.423 5.035 3.554) 8.210 3.973 ( -4.336 0.246 0.148) 4.346 4.076 ( -2.078 -4.879 0.238) 5.308 4.244 ( 0.193 0.793 -3.092) 3.198 4.331 ( 1.629 -0.388 -4.360) 4.671 4.495 ( -9.562 -2.265 0.310) 9.832 4.696 ( 5.296 -3.272 -0.360) 6.236 4.923 ( 1.948 7.975 9.255) 12.371 4.957 ( 3.033 -7.691 -9.324) 12.462 5.055 ( -0.200 1.244 3.113) 3.359 5.106 ( -1.639 -0.034 -6.513) 6.716 5.233 ( 4.188 4.875 -3.806) 7.469 5.329 ( -0.106 8.368 6.252) 10.446 5.383 ( 4.035 2.113 -4.049) 6.094 5.439 ( -3.453 -2.594 -1.945) 4.737 5.588 ( 5.263 1.318 -1.403) 5.604 5.669 ( 3.087 2.005 -4.088) 5.501 5.862 ( -3.135 6.791 -4.678) 8.823 6.135 ( 10.694 2.680 -10.812) 15.442 6.882 ( -1.581 2.447 3.935) 4.896 6.942 ( 2.214 0.119 5.028) 5.495 7.086 ( 0.544 1.881 7.461) 7.714 7.783 ( -0.223 9.630 6.095) 11.400 7.911 ( -2.539 -2.234 -7.662) 8.375 8.146 ( -0.911 -7.146 5.601) 9.125 8.625 ( 4.028 -0.774 -4.198) 5.869 8.837 ( 2.841 2.921 -19.836) 20.250 9.493 ( -2.715 -4.839 16.592) 17.496 9.888 ( -1.108 -4.787 -0.983) 5.011 10.114 ( 1.127 2.032 2.078) 3.117 10.289 ( -2.833 3.938 -0.561) 4.883 10.885 ( 1.153 -1.985 1.216) 2.598 11.242 ( -0.035 -0.221 -5.176) 5.181 11.329 ( 0.613 5.540 -1.011) 5.665 11.579 ( -1.213 0.814 -0.074) 1.463 11.673 ( -1.009 -2.611 5.088) 5.807 11.815 ( -0.318 1.150 0.713) 1.390 11.997 ( -2.064 -3.530 0.112) 4.091 12.067 ( 0.498 -0.784 -1.225) 1.537 12.326 ( -0.518 -0.677 -0.459) 0.968 12.516 ( -0.004 2.182 -3.896) 4.465 14.513 ( -2.032 1.544 7.413) 7.840 14.652 ( -7.853 -6.379 4.594) 11.112 14.869 ( 1.717 -3.631 -1.381) 4.247 15.037 ( 1.084 -0.933 -1.878) 2.361 15.098 ( -0.989 -0.587 -0.734) 1.364 15.166 ( 4.650 1.388 0.659) 4.897 15.410 ( -1.650 3.679 -1.587) 4.333 15.802 ( -5.624 -8.225 5.217) 11.247 16.014 ( -9.137 -1.512 -8.314) 12.445 16.207 ( 2.255 -6.071 -4.285) 7.765 16.340 ( 4.978 -1.052 4.845) 7.026 16.537 ( 0.543 2.280 12.891) 13.103 17.179 ( 2.171 1.813 -5.358) 6.059 17.330 ( 1.221 6.172 -3.318) 7.113======================= Grid point 75 (30/44) =======================q-point: (-0.29 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.038 ( -19.621 -7.294 13.250) 24.774 2.308 ( -22.965 -4.427 13.427) 26.968 2.627 ( 3.472 -16.775 -8.387) 19.074 2.683 ( 1.410 -13.330 -17.758) 22.249 3.153 ( -4.239 2.250 6.961) 8.455 3.347 ( -2.294 1.680 5.595) 6.276 3.415 ( 4.082 -0.426 7.129) 8.226 3.500 ( -2.630 2.984 6.245) 7.404 3.545 ( -1.609 6.420 5.585) 8.660 3.632 ( 5.025 -0.974 -1.554) 5.349 3.767 ( 3.688 -1.507 -0.858) 4.075 3.872 ( -5.346 3.818 8.949) 11.101 3.951 ( 1.453 -5.788 -2.515) 6.476 4.060 ( 1.231 2.156 3.674) 4.434 4.162 ( -15.565 2.536 1.307) 15.824 4.227 ( 1.867 -0.352 -4.083) 4.504 4.376 ( -2.452 -0.247 -5.853) 6.351 4.676 ( 1.548 -6.265 -9.406) 11.407 4.769 ( 6.511 -10.873 -11.565) 17.157 4.948 ( 0.239 -2.486 -12.101) 12.356 5.088 ( 0.015 2.777 1.777) 3.297 5.149 ( -3.442 -1.787 7.500) 8.443 5.250 ( 5.233 1.917 -0.179) 5.576 5.417 ( 6.097 2.704 -3.672) 7.614 5.467 ( -0.250 7.415 5.064) 8.983 5.489 ( 3.351 1.604 6.609) 7.581 5.645 ( 3.746 1.853 2.251) 4.746 5.730 ( 6.491 4.316 -4.355) 8.929 5.833 ( -0.578 6.859 -6.115) 9.208 6.054 ( 4.050 0.576 -20.007) 20.421 6.989 ( -2.580 5.137 9.864) 11.417 7.087 ( 7.045 -0.416 6.181) 9.381 7.290 ( 2.543 5.380 14.027) 15.237 7.762 ( -1.103 1.326 -8.495) 8.668 7.919 ( -4.160 1.810 11.012) 11.910 8.206 ( 6.158 -3.194 4.131) 8.074 8.525 ( -5.932 -1.283 -8.557) 10.491 8.736 ( 10.541 4.327 -15.548) 19.276 9.604 ( -3.571 -0.048 11.329) 11.879 9.817 ( -0.754 -3.788 -1.705) 4.221 10.141 ( -2.986 -1.622 3.773) 5.078 10.267 ( -0.397 0.579 -1.889) 2.015 10.951 ( 0.424 2.756 5.825) 6.458 11.194 ( 1.966 1.240 -5.063) 5.571 11.395 ( 0.126 5.961 2.549) 6.484 11.571 ( -0.142 0.958 -0.526) 1.102 11.689 ( -2.390 -3.702 5.898) 7.362 11.814 ( -0.974 -1.873 1.231) 2.444 11.918 ( -2.390 -3.193 -2.100) 4.507 12.005 ( 0.190 -2.546 -7.004) 7.455 12.341 ( 3.271 -1.343 2.611) 4.396 12.469 ( -3.535 3.594 -4.077) 6.483 14.501 ( -10.327 -1.478 7.131) 12.637 14.632 ( -1.157 -4.009 9.060) 9.975 14.807 ( 1.461 -5.173 -6.201) 8.206 14.965 ( -2.515 -1.676 -6.188) 6.887 15.106 ( 0.587 0.669 2.910) 3.043 15.225 ( 1.765 3.594 -3.096) 5.062 15.423 ( 1.656 -0.644 2.464) 3.038 15.643 ( -6.354 -7.001 -4.778) 10.593 15.848 ( -6.035 -0.703 1.625) 6.290 16.088 ( 0.920 -5.278 -8.988) 10.464 16.526 ( 4.104 0.427 12.231) 12.909 16.696 ( -2.132 4.123 9.210) 10.314 17.165 ( 2.368 0.540 -4.185) 4.839 17.322 ( 1.799 2.994 -7.474) 8.250======================= Grid point 76 (31/44) =======================q-point: (-0.14 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.902 ( -18.737 -4.555 18.079) 26.433 2.069 ( -23.811 -1.626 12.123) 26.769 2.359 ( 6.222 -15.211 -16.484) 23.276 2.519 ( 10.422 -16.487 -7.577) 20.924 3.220 ( -10.715 2.441 19.789) 22.636 3.378 ( -3.353 3.268 0.390) 4.698 3.491 ( -2.373 4.687 -0.725) 5.303 3.564 ( 1.373 1.652 4.009) 4.549 3.624 ( -5.349 4.101 1.537) 6.913 3.696 ( 4.012 3.804 1.156) 5.648 3.767 ( 6.816 -6.382 -3.021) 9.814 3.907 ( 2.459 -1.919 -3.591) 4.756 3.961 ( -4.797 1.697 4.511) 6.800 3.988 ( -8.689 5.278 8.309) 13.130 4.207 ( 1.498 0.895 -1.318) 2.186 4.228 ( 4.092 -2.018 4.337) 6.295 4.262 ( -0.191 -0.140 -5.722) 5.727 4.474 ( 6.952 -9.687 -14.995) 19.158 4.657 ( -2.788 -3.192 -3.630) 5.580 4.779 ( 3.219 -6.826 -8.715) 11.529 5.079 ( -4.126 -1.904 1.938) 4.940 5.125 ( -1.963 -4.355 1.347) 4.963 5.341 ( -1.166 3.728 1.867) 4.330 5.464 ( 4.199 1.039 -6.205) 7.564 5.557 ( -6.191 4.043 7.233) 10.344 5.688 ( 2.292 3.347 9.494) 10.324 5.748 ( 2.886 4.083 -7.918) 9.365 5.782 ( 5.152 4.210 -0.710) 6.691 5.818 ( 3.402 -1.328 -3.713) 5.208 5.862 ( 2.431 6.731 -11.849) 13.842 7.087 ( -4.325 4.903 5.706) 8.677 7.264 ( 10.886 -1.834 0.684) 11.061 7.530 ( -1.037 7.748 9.385) 12.214 7.737 ( 9.233 0.665 -3.460) 9.882 7.981 ( -5.079 -1.893 10.273) 11.615 8.150 ( -3.970 -5.387 -14.491) 15.962 8.493 ( 1.810 5.602 10.056) 11.653 8.729 ( 8.968 0.816 -13.253) 16.023 9.646 ( -8.074 5.251 3.700) 10.318 9.809 ( 6.626 -2.456 0.087) 7.067 10.095 ( -8.333 -0.348 3.793) 9.163 10.237 ( 2.608 -5.909 -1.925) 6.740 11.067 ( -0.606 6.308 5.570) 8.437 11.204 ( 6.045 1.019 -3.590) 7.104 11.485 ( -1.408 4.899 5.173) 7.263 11.576 ( 0.455 0.854 -0.644) 1.162 11.697 ( -3.020 -5.264 7.871) 9.939 11.778 ( -4.294 -3.904 -0.311) 5.811 11.825 ( 0.436 -2.084 -4.272) 4.773 11.886 ( 1.101 -2.520 -7.688) 8.165 12.363 ( -7.999 4.579 -3.800) 9.969 12.474 ( 9.318 -2.300 4.552) 10.623 14.483 ( -5.413 -0.616 11.226) 12.478 14.658 ( -3.080 -5.002 -8.143) 10.041 14.702 ( -1.719 -3.241 9.918) 10.574 14.830 ( 0.834 -2.922 -8.658) 9.175 15.162 ( -2.214 3.345 2.766) 4.872 15.239 ( 2.963 4.279 -3.025) 6.020 15.444 ( -2.741 -4.578 -2.655) 5.960 15.492 ( 4.237 -5.884 0.728) 7.287 15.823 ( -3.487 0.166 5.022) 6.116 15.948 ( 0.359 -4.304 -6.647) 7.927 16.720 ( -1.177 4.800 8.121) 9.507 16.801 ( 2.746 4.211 3.248) 5.985 17.126 ( -4.704 -0.034 -0.085) 4.704 17.258 ( 2.669 -1.571 -8.205) 8.770======================= Grid point 81 (32/44) =======================q-point: (-0.43 -0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.399 ( 0.000 -8.548 7.139) 11.138 2.559 ( -0.000 -19.160 -9.725) 21.487 2.617 ( 0.000 -9.103 -0.056) 9.103 2.905 ( 0.000 -5.941 4.758) 7.612 3.060 ( 0.000 2.562 1.236) 2.844 3.218 ( -0.000 -6.087 -4.444) 7.537 3.309 ( 0.000 1.385 10.491) 10.582 3.432 ( -0.000 -0.091 -3.521) 3.522 3.590 ( 0.000 7.605 7.065) 10.380 3.667 ( 0.000 2.112 12.951) 13.122 3.780 ( 0.000 0.029 3.063) 3.063 3.933 ( -0.000 -4.624 -4.226) 6.265 3.990 ( 0.000 6.313 3.864) 7.402 4.146 ( -0.000 -0.844 -5.609) 5.672 4.206 ( -0.000 3.302 -6.145) 6.977 4.211 ( 0.000 -1.035 5.500) 5.597 4.578 ( -0.000 -8.698 -13.896) 16.394 4.589 ( 0.000 -7.748 4.657) 9.040 4.679 ( -0.000 -1.838 -12.614) 12.747 5.036 ( -0.000 -2.301 -3.137) 3.890 5.064 ( -0.000 -0.247 -0.070) 0.257 5.088 ( 0.000 5.346 5.594) 7.738 5.197 ( -0.000 2.899 -2.225) 3.655 5.297 ( -0.000 4.741 -0.971) 4.839 5.418 ( -0.000 -1.907 -2.027) 2.783 5.518 ( 0.000 9.221 5.947) 10.972 5.574 ( 0.000 -1.879 4.060) 4.473 5.614 ( -0.000 5.272 -3.192) 6.163 5.857 ( -0.000 3.107 -6.548) 7.248 5.937 ( -0.000 3.255 -11.721) 12.165 6.982 ( 0.000 0.256 4.087) 4.095 7.025 ( 0.000 7.325 9.469) 11.971 7.263 ( 0.000 4.962 13.900) 14.760 7.813 ( -0.000 2.777 -10.185) 10.556 7.965 ( 0.000 5.166 9.555) 10.862 8.145 ( 0.000 -10.984 5.674) 12.363 8.512 ( -0.000 8.259 -13.088) 15.476 8.639 ( -0.000 0.510 -8.501) 8.517 9.647 ( 0.000 -7.958 10.875) 13.476 9.862 ( 0.000 -0.846 -0.096) 0.851 10.103 ( -0.000 -1.059 -1.438) 1.785 10.335 ( -0.000 2.475 -0.252) 2.488 10.936 ( 0.000 2.291 6.218) 6.627 11.173 ( -0.000 1.404 -5.047) 5.239 11.394 ( 0.000 6.881 2.546) 7.336 11.556 ( -0.000 2.475 -5.937) 6.432 11.740 ( 0.000 -3.131 7.535) 8.159 11.820 ( 0.000 -3.025 1.406) 3.335 11.959 ( -0.000 -4.578 -2.404) 5.171 12.009 ( -0.000 -3.034 -4.818) 5.694 12.297 ( -0.000 -1.825 -2.110) 2.789 12.516 ( -0.000 5.382 -1.945) 5.723 14.639 ( 0.000 -1.681 9.625) 9.771 14.737 ( 0.000 -5.197 5.752) 7.752 14.763 ( -0.000 -5.082 -6.853) 8.532 14.987 ( -0.000 0.338 -3.056) 3.075 15.059 ( -0.000 -1.709 -2.796) 3.277 15.157 ( 0.000 0.177 0.721) 0.742 15.447 ( -0.000 3.017 0.566) 3.069 15.830 ( 0.000 -10.044 3.426) 10.612 15.919 ( -0.000 1.152 -14.270) 14.316 16.135 ( 0.000 -4.271 -0.747) 4.336 16.362 ( 0.000 -0.557 8.934) 8.952 16.737 ( 0.000 0.911 15.147) 15.174 17.081 ( -0.000 2.623 -9.565) 9.919 17.321 ( -0.000 4.149 -4.451) 6.085======================= Grid point 82 (33/44) =======================q-point: (-0.29 -0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.232 ( 0.612 -17.128 -13.723) 21.956 2.287 ( 4.675 -20.050 -11.143) 23.410 2.456 ( -14.476 -5.029 8.131) 17.348 2.764 ( -21.742 -2.483 5.937) 22.674 3.214 ( 8.639 3.523 7.864) 12.202 3.296 ( 7.748 -3.207 -0.472) 8.399 3.397 ( 6.566 -2.097 -4.357) 8.154 3.481 ( 4.469 2.764 6.053) 8.016 3.657 ( -4.333 4.259 -0.382) 6.088 3.745 ( -1.344 -2.348 -4.475) 5.230 3.800 ( -3.301 0.910 6.321) 7.189 3.877 ( -2.433 2.233 2.930) 4.415 4.031 ( 2.536 -0.937 -8.509) 8.928 4.079 ( -1.282 -4.089 -5.687) 7.121 4.142 ( -2.560 4.576 8.943) 10.367 4.228 ( 4.529 -12.415 -12.385) 18.111 4.327 ( 2.749 2.322 -5.727) 6.764 4.512 ( -12.182 0.817 5.474) 13.380 4.634 ( 2.459 -4.526 0.875) 5.225 4.885 ( -8.243 -1.627 -1.273) 8.498 5.115 ( 0.787 -2.435 0.771) 2.672 5.194 ( -3.147 0.786 -0.737) 3.326 5.249 ( 7.156 2.382 3.508) 8.318 5.324 ( 3.153 0.993 4.449) 5.543 5.505 ( 5.478 4.290 6.207) 9.324 5.585 ( 5.798 -1.579 -5.212) 7.955 5.662 ( -0.212 8.502 4.856) 9.793 5.690 ( 1.387 2.921 4.283) 5.367 5.782 ( 0.230 2.675 -8.655) 9.062 5.847 ( -0.471 4.129 -6.771) 7.945 7.045 ( 3.793 -0.145 0.698) 3.860 7.206 ( -2.357 9.774 7.875) 12.771 7.460 ( 2.087 3.705 6.503) 7.769 7.723 ( -3.949 9.669 -5.851) 11.972 8.062 ( 2.978 -5.517 2.034) 6.592 8.114 ( -0.582 -9.939 4.860) 11.079 8.494 ( 5.508 9.558 -9.995) 14.886 8.602 ( -4.551 7.028 3.475) 9.065 9.647 ( 2.499 -8.683 0.442) 9.046 9.852 ( -4.474 2.463 1.204) 5.247 10.097 ( 4.434 -4.415 -0.819) 6.311 10.315 ( -4.178 0.898 -0.292) 4.284 11.024 ( 2.779 1.973 0.085) 3.409 11.161 ( -2.355 5.433 1.266) 6.055 11.467 ( 2.806 2.918 -3.462) 5.327 11.528 ( 0.385 5.418 -1.057) 5.534 11.788 ( -2.358 -5.044 7.106) 9.028 11.825 ( 0.129 -3.016 4.085) 5.079 11.878 ( -1.193 -4.129 -2.563) 5.004 11.891 ( -1.563 -4.028 -6.704) 7.976 12.280 ( 3.756 -3.795 0.367) 5.352 12.527 ( -2.808 7.150 -2.432) 8.057 14.625 ( 1.441 -5.026 -8.999) 10.408 14.681 ( -2.889 -8.336 5.800) 10.559 14.764 ( -5.197 1.884 9.924) 11.360 14.885 ( -1.735 -2.944 -8.844) 9.481 15.094 ( 4.760 0.805 1.372) 5.018 15.173 ( 2.976 -0.190 -1.460) 3.320 15.467 ( -2.400 0.140 2.946) 3.803 15.657 ( -8.573 -2.100 -5.190) 10.239 15.861 ( 4.332 -3.828 -3.555) 6.787 16.024 ( -8.226 -2.235 0.098) 8.524 16.555 ( 9.218 0.044 7.540) 11.910 16.857 ( -4.710 2.523 2.454) 5.879 17.046 ( 7.024 -0.404 -1.635) 7.223 17.278 ( -2.132 2.073 -3.729) 4.769======================= Grid point 89 (34/44) =======================q-point: (-0.29 -0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.854 ( -0.000 -18.439 -19.708) 26.989 1.892 ( -0.000 -25.262 -12.118) 28.018 2.697 ( 0.000 -2.826 12.421) 12.738 2.910 ( -0.000 -3.720 -6.938) 7.873 3.089 ( -0.000 -12.369 -24.426) 27.379 3.259 ( 0.000 -0.143 3.622) 3.625 3.293 ( 0.000 0.690 12.088) 12.108 3.452 ( -0.000 -2.152 -4.518) 5.005 3.595 ( -0.000 -1.501 -11.780) 11.876 3.711 ( -0.000 3.305 -2.567) 4.185 3.747 ( 0.000 -6.216 0.525) 6.239 3.874 ( -0.000 -2.472 -6.674) 7.117 4.000 ( 0.000 -0.134 2.989) 2.992 4.046 ( 0.000 8.365 5.510) 10.016 4.157 ( 0.000 -0.861 4.468) 4.550 4.236 ( -0.000 4.787 -9.872) 10.972 4.311 ( 0.000 4.032 1.927) 4.469 4.654 ( 0.000 -4.006 13.222) 13.815 4.707 ( 0.000 -2.074 9.579) 9.801 4.929 ( 0.000 -3.381 2.615) 4.274 5.168 ( -0.000 -2.523 -1.038) 2.728 5.178 ( -0.000 -2.799 -4.641) 5.420 5.294 ( 0.000 2.210 8.665) 8.942 5.350 ( 0.000 -0.296 6.667) 6.674 5.388 ( -0.000 -0.248 -3.227) 3.237 5.629 ( 0.000 9.022 7.178) 11.530 5.656 ( -0.000 -0.192 -9.915) 9.917 5.786 ( 0.000 3.020 8.153) 8.694 5.800 ( 0.000 7.147 4.824) 8.622 5.895 ( 0.000 4.164 3.911) 5.713 6.992 ( -0.000 -0.142 -4.716) 4.718 7.390 ( -0.000 10.974 1.707) 11.106 7.435 ( -0.000 5.479 -9.106) 10.627 7.839 ( -0.000 8.978 -1.605) 9.120 7.892 ( -0.000 -5.692 -9.233) 10.846 8.186 ( 0.000 -8.240 18.166) 19.947 8.456 ( -0.000 8.816 -6.072) 10.705 8.818 ( 0.000 9.969 11.659) 15.339 9.500 ( -0.000 -9.150 -6.359) 11.142 9.926 ( -0.000 2.495 0.034) 2.495 9.979 ( -0.000 -6.355 -3.508) 7.259 10.349 ( -0.000 -0.185 -0.137) 0.230 10.970 ( -0.000 2.283 -4.751) 5.271 11.311 ( 0.000 5.686 6.773) 8.843 11.339 ( -0.000 1.546 -9.732) 9.854 11.561 ( -0.000 0.515 -1.496) 1.582 11.761 ( -0.000 -4.022 -6.904) 7.990 11.793 ( 0.000 -6.204 0.155) 6.206 11.849 ( 0.000 -1.236 1.676) 2.082 11.946 ( 0.000 0.769 8.721) 8.755 12.223 ( 0.000 -6.814 4.457) 8.142 12.582 ( -0.000 9.728 -4.778) 10.839 14.441 ( -0.000 -3.296 -11.941) 12.388 14.690 ( 0.000 -9.713 5.336) 11.082 14.740 ( -0.000 -4.324 -10.558) 11.409 14.967 ( 0.000 -0.442 8.304) 8.316 15.063 ( -0.000 2.801 0.340) 2.821 15.132 ( 0.000 1.760 0.754) 1.915 15.541 ( 0.000 -0.325 5.006) 5.017 15.651 ( -0.000 2.541 -8.686) 9.050 15.764 ( 0.000 -3.648 2.008) 4.164 16.101 ( 0.000 -1.601 1.010) 1.893 16.507 ( 0.000 -2.931 1.068) 3.119 16.810 ( -0.000 2.253 -14.933) 15.102 17.054 ( 0.000 -2.363 9.553) 9.841 17.307 ( 0.000 1.016 3.875) 4.006======================= Grid point 114 (35/44) =======================q-point: ( 0.29 0.29 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 44Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.399 ( 0.000 -0.000 27.460) 27.460 2.399 ( 0.000 -0.000 27.460) 27.460 2.839 ( -0.000 0.000 -14.845) 14.845 2.910 ( 0.000 -0.000 6.430) 6.430 2.910 ( 0.000 -0.000 6.430) 6.430 3.212 ( -0.000 0.000 -1.373) 1.373 3.370 ( -0.000 0.000 -1.984) 1.984 3.370 ( -0.000 0.000 -1.984) 1.984 3.660 ( -0.000 0.000 -1.733) 1.733 3.660 ( -0.000 0.000 -1.733) 1.733 3.891 ( -0.000 0.000 -7.590) 7.590 3.987 ( 0.000 -0.000 13.180) 13.180 3.988 ( -0.000 0.000 -11.144) 11.144 3.988 ( -0.000 0.000 -11.144) 11.144 4.128 ( 0.000 -0.000 24.322) 24.322 4.459 ( -0.000 0.000 -1.883) 1.883 4.459 ( -0.000 0.000 -1.883) 1.883 4.461 ( 0.000 -0.000 9.770) 9.770 4.919 ( 0.000 -0.000 1.196) 1.196 4.919 ( 0.000 -0.000 1.196) 1.196 5.068 ( -0.000 0.000 -5.784) 5.784 5.068 ( -0.000 0.000 -5.784) 5.784 5.138 ( -0.000 0.000 -5.948) 5.948 5.176 ( 0.000 -0.000 19.344) 19.344 5.214 ( 0.000 -0.000 1.847) 1.847 5.214 ( 0.000 -0.000 1.847) 1.847 5.693 ( -0.000 0.000 -8.462) 8.462 5.851 ( -0.000 0.000 -1.613) 1.613 5.851 ( -0.000 0.000 -1.592) 1.592 5.851 ( -0.000 0.000 -1.614) 1.614 6.908 ( -0.000 0.000 -2.659) 2.659 7.250 ( -0.000 0.000 -20.495) 20.495 7.344 ( -0.000 0.000 -11.736) 11.736 7.344 ( -0.000 0.000 -11.736) 11.736 8.092 ( 0.000 -0.000 12.242) 12.242 8.525 ( -0.000 0.000 -3.152) 3.152 8.525 ( -0.000 0.000 -3.152) 3.152 8.896 ( 0.000 -0.000 0.998) 0.998 9.678 ( 0.000 -0.000 3.254) 3.254 9.678 ( 0.000 -0.000 3.254) 3.254 10.158 ( -0.000 0.000 -1.900) 1.900 10.158 ( -0.000 0.000 -1.900) 1.900 11.186 ( -0.000 0.000 -6.041) 6.041 11.186 ( -0.000 0.000 -6.041) 6.041 11.548 ( -0.000 0.000 -4.866) 4.866 11.548 ( -0.000 0.000 -4.866) 4.866 11.667 ( 0.000 -0.000 2.523) 2.523 11.667 ( 0.000 -0.000 2.523) 2.523 11.926 ( 0.000 -0.000 9.694) 9.694 11.926 ( 0.000 -0.000 9.694) 9.694 12.276 ( 0.000 -0.000 7.775) 7.775 12.666 ( -0.000 0.000 -9.492) 9.492 14.308 ( 0.000 -0.000 2.694) 2.694 14.894 ( 0.000 -0.000 2.178) 2.178 14.894 ( 0.000 -0.000 2.178) 2.178 14.932 ( -0.000 0.000 -1.218) 1.218 14.948 ( 0.000 -0.000 9.214) 9.214 15.311 ( -0.000 0.000 -4.163) 4.163 15.311 ( -0.000 0.000 -4.163) 4.163 15.939 ( 0.000 -0.000 11.024) 11.024 15.939 ( 0.000 -0.000 11.024) 11.024 16.391 ( -0.000 0.000 -7.686) 7.686 16.446 ( -0.000 0.000 -12.796) 12.796 16.781 ( 0.000 -0.000 4.400) 4.400 16.781 ( 0.000 -0.000 4.400) 4.400 17.191 ( 0.000 -0.000 1.198) 1.198======================= Grid point 115 (36/44) =======================q-point: ( 0.43 0.29 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.590 ( -13.657 -7.885 6.912) 17.218 2.601 ( -12.230 -7.061 -0.258) 14.125 2.700 ( -0.450 -0.260 21.420) 21.426 2.845 ( -5.091 -2.939 23.245) 23.976 3.190 ( 8.209 4.740 4.421) 10.460 3.268 ( 5.260 3.037 -0.125) 6.075 3.362 ( -0.034 -0.020 -3.515) 3.515 3.393 ( 4.788 2.765 0.553) 5.557 3.581 ( -4.558 -2.632 -1.938) 5.609 3.648 ( 1.352 0.781 -3.423) 3.763 3.721 ( -2.845 -1.643 -10.153) 10.671 3.831 ( -2.327 -1.343 -5.538) 6.155 3.865 ( -3.431 -1.981 -4.548) 6.032 4.167 ( 6.771 3.910 2.089) 8.093 4.280 ( -8.509 -4.913 0.587) 9.843 4.462 ( -0.983 -0.568 -0.868) 1.429 4.490 ( 6.551 3.782 17.222) 18.810 4.625 ( -2.166 -1.250 7.350) 7.764 4.789 ( -6.002 -3.465 -2.706) 7.440 4.956 ( 1.166 0.673 -0.072) 1.348 4.974 ( -0.002 -0.001 0.774) 0.774 5.128 ( -0.702 -0.405 2.246) 2.388 5.128 ( 5.334 3.079 -4.207) 7.459 5.215 ( 8.178 4.721 -2.575) 9.788 5.268 ( 2.385 1.377 -4.008) 4.863 5.375 ( 2.431 1.404 6.160) 6.769 5.658 ( 2.678 1.546 -1.836) 3.596 5.708 ( -5.928 -3.423 -3.886) 7.871 5.771 ( -1.134 -0.655 -6.190) 6.327 6.027 ( 13.193 7.617 -2.727) 15.477 6.893 ( 0.259 0.150 0.307) 0.428 6.986 ( -3.365 -1.943 -13.102) 13.666 7.129 ( -3.349 -1.933 -5.527) 6.745 7.409 ( 9.571 5.526 -3.936) 11.732 8.194 ( -3.972 -2.293 10.401) 11.368 8.242 ( -10.195 -5.886 -8.383) 14.453 8.652 ( 11.060 6.385 -9.251) 15.769 8.892 ( -0.460 -0.266 -2.273) 2.334 9.574 ( -8.196 -4.732 6.621) 11.550 9.885 ( 6.786 3.918 5.991) 9.864 10.074 ( -3.006 -1.735 -1.194) 3.671 10.177 ( 0.566 0.327 -1.626) 1.752 11.074 ( -0.926 -0.534 -6.231) 6.322 11.159 ( 1.380 0.797 -3.898) 4.211 11.405 ( -2.176 -1.256 -6.915) 7.357 11.532 ( 2.673 1.543 -5.315) 6.146 11.686 ( -3.044 -1.758 6.524) 7.411 11.744 ( 0.226 0.131 5.411) 5.417 12.025 ( -0.930 -0.537 5.640) 5.741 12.032 ( 0.412 0.238 5.707) 5.726 12.335 ( -0.519 -0.300 2.040) 2.126 12.557 ( 0.777 0.449 -7.869) 7.920 14.382 ( 0.402 0.232 7.178) 7.193 14.800 ( -8.441 -4.874 2.987) 10.195 14.933 ( -0.224 -0.129 3.105) 3.116 15.010 ( 2.544 1.469 2.405) 3.797 15.051 ( 0.834 0.481 4.459) 4.562 15.239 ( 0.884 0.510 -1.539) 1.847 15.300 ( 1.209 0.698 -5.016) 5.206 15.933 ( -8.651 -4.994 10.379) 14.405 16.206 ( 4.927 2.844 13.357) 14.518 16.236 ( -4.859 -2.805 -12.679) 13.865 16.311 ( -1.430 -0.825 -0.276) 1.674 16.618 ( -6.087 -3.515 -2.315) 7.400 17.047 ( 10.558 6.095 0.990) 12.231 17.186 ( 1.523 0.879 -3.577) 3.985======================= Grid point 116 (37/44) =======================q-point: (-0.43 0.29 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.294 ( -20.742 -11.975 6.685) 24.866 2.389 ( -17.911 -10.341 13.316) 24.598 2.890 ( -1.870 -1.079 11.064) 11.272 3.092 ( -1.060 -0.612 15.721) 15.769 3.233 ( -4.861 -2.807 -2.737) 6.245 3.237 ( -3.589 -2.072 -3.862) 5.664 3.402 ( 5.734 3.310 0.729) 6.660 3.413 ( -2.486 -1.435 -3.232) 4.323 3.520 ( 0.088 0.051 -6.728) 6.729 3.609 ( -2.403 -1.388 -1.718) 3.264 3.621 ( -0.133 -0.077 6.130) 6.132 3.817 ( 2.402 1.387 6.329) 6.910 3.824 ( 3.284 1.896 0.011) 3.792 4.151 ( -6.290 -3.632 0.240) 7.267 4.263 ( 2.966 1.713 -3.103) 4.621 4.370 ( -13.775 -7.953 -6.008) 17.002 4.400 ( -0.667 -0.385 -3.985) 4.059 4.819 ( 7.662 4.424 10.536) 13.759 4.906 ( 4.693 2.709 8.114) 9.757 4.945 ( -0.594 -0.343 -2.796) 2.879 5.041 ( 2.176 1.256 6.915) 7.357 5.140 ( 0.641 0.370 0.841) 1.120 5.156 ( 0.294 0.170 -9.496) 9.502 5.263 ( 7.224 4.171 -4.816) 9.632 5.392 ( 9.698 5.599 -1.539) 11.303 5.420 ( -0.377 -0.217 -0.588) 0.732 5.578 ( -1.418 -0.819 -1.710) 2.368 5.669 ( 2.328 1.344 -5.348) 5.986 5.697 ( 4.067 2.348 -9.631) 10.715 6.188 ( 11.349 6.552 -13.786) 19.021 6.848 ( -2.345 -1.354 1.436) 3.065 6.961 ( 3.177 1.834 6.510) 7.472 7.094 ( -0.052 -0.030 5.198) 5.199 7.590 ( 7.662 4.423 4.636) 9.988 7.953 ( -6.431 -3.713 -10.082) 12.522 8.228 ( -3.175 -1.833 7.228) 8.105 8.728 ( 11.454 6.613 -13.073) 18.596 8.790 ( -3.233 -1.867 -8.757) 9.520 9.533 ( -7.541 -4.354 10.850) 13.912 10.006 ( -3.029 -1.749 -0.492) 3.532 10.076 ( 1.466 0.846 6.245) 6.470 10.155 ( 1.353 0.781 0.244) 1.582 10.986 ( -0.990 -0.571 -4.654) 4.792 11.156 ( 1.027 0.593 0.230) 1.208 11.312 ( 1.389 0.802 -6.117) 6.323 11.527 ( 2.307 1.332 -3.287) 4.231 11.712 ( -3.505 -2.024 7.629) 8.637 11.802 ( -0.873 -0.504 4.685) 4.793 12.016 ( -3.732 -2.154 0.974) 4.418 12.077 ( 0.250 0.145 -0.147) 0.325 12.331 ( -0.471 -0.272 0.774) 0.947 12.492 ( 1.080 0.623 -6.643) 6.759 14.467 ( -3.020 -1.744 7.896) 8.632 14.679 ( -8.432 -4.868 6.497) 11.705 14.962 ( -0.997 -0.576 2.646) 2.886 15.045 ( 0.126 0.073 -0.067) 0.160 15.077 ( -0.333 -0.192 -0.722) 0.818 15.225 ( -1.171 -0.676 -6.953) 7.083 15.323 ( 4.702 2.715 4.381) 6.976 15.876 ( -8.531 -4.925 7.456) 12.354 15.960 ( -6.878 -3.971 -10.872) 13.464 16.341 ( -0.616 -0.355 3.930) 3.994 16.436 ( 1.163 0.672 12.047) 12.121 16.475 ( -3.165 -1.828 -2.408) 4.377 17.166 ( 2.913 1.682 -4.243) 5.415 17.221 ( 8.516 4.917 -4.862) 10.970======================= Grid point 117 (38/44) =======================q-point: (-0.29 0.29 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.008 ( -20.173 -11.647 12.745) 26.553 2.187 ( -21.961 -12.679 13.770) 28.855 2.923 ( -3.409 -1.968 3.758) 5.442 2.945 ( -4.546 -2.625 -14.055) 15.003 3.062 ( -12.801 -7.390 11.466) 18.706 3.333 ( -1.889 -1.091 -2.664) 3.443 3.351 ( -1.228 -0.709 10.742) 10.835 3.458 ( 0.437 0.252 -3.268) 3.306 3.478 ( 0.473 0.273 1.966) 2.041 3.599 ( 2.857 1.649 3.125) 4.544 3.727 ( -0.706 -0.408 9.587) 9.621 3.938 ( 7.036 4.062 -0.507) 8.140 3.979 ( -10.931 -6.311 5.078) 13.605 4.019 ( 4.130 2.385 6.388) 7.972 4.100 ( -3.282 -1.895 -7.936) 8.794 4.228 ( -0.911 -0.526 -3.629) 3.778 4.335 ( 0.720 0.415 -6.384) 6.438 4.852 ( -2.043 -1.180 -8.123) 8.459 4.930 ( -3.460 -1.997 -14.553) 15.092 5.006 ( 0.790 0.456 0.312) 0.964 5.082 ( 1.138 0.657 9.372) 9.463 5.144 ( 3.476 2.007 -3.143) 5.098 5.233 ( 4.558 2.631 9.228) 10.623 5.334 ( 5.856 3.381 -7.283) 9.938 5.452 ( 2.176 1.256 0.857) 2.654 5.468 ( 0.123 0.071 -0.902) 0.913 5.621 ( 4.969 2.869 -5.987) 8.293 5.654 ( 8.389 4.843 0.856) 9.725 5.730 ( 7.926 4.576 -6.721) 11.355 6.091 ( 1.404 0.811 -19.570) 19.637 6.903 ( -0.164 -0.095 8.317) 8.319 7.165 ( 8.246 4.761 6.263) 11.397 7.240 ( 2.416 1.395 11.774) 12.100 7.778 ( 0.816 0.471 -6.838) 6.903 7.792 ( 1.537 0.888 11.159) 11.299 8.285 ( 2.514 1.451 4.283) 5.174 8.541 ( -6.431 -3.713 -15.004) 16.741 8.781 ( 10.956 6.325 -13.091) 18.205 9.535 ( -6.912 -3.991 10.692) 13.343 9.941 ( -2.586 -1.493 -0.546) 3.036 10.044 ( -4.879 -2.817 2.141) 6.027 10.289 ( 3.960 2.286 3.751) 5.914 10.931 ( -0.858 -0.495 -0.163) 1.004 11.214 ( 1.191 0.687 5.577) 5.744 11.297 ( 4.447 2.568 -6.107) 7.979 11.537 ( 1.820 1.051 -1.456) 2.556 11.739 ( -3.588 -2.072 7.485) 8.555 11.828 ( -1.944 -1.122 3.642) 4.278 11.931 ( -4.470 -2.581 -0.821) 5.227 12.035 ( -0.270 -0.156 -5.606) 5.615 12.389 ( 3.529 2.037 4.846) 6.332 12.394 ( -2.322 -1.341 -7.639) 8.096 14.435 ( -8.147 -4.704 7.891) 12.279 14.680 ( -3.689 -2.130 10.077) 10.940 14.898 ( -6.467 -3.734 -2.535) 7.886 15.043 ( 0.487 0.281 -0.499) 0.752 15.083 ( 3.609 2.084 -3.136) 5.215 15.096 ( -3.196 -1.845 -4.513) 5.830 15.488 ( 4.031 2.327 7.140) 8.523 15.692 ( -4.374 -2.526 -10.429) 11.588 15.827 ( -5.698 -3.290 4.462) 7.950 16.228 ( -4.337 -2.504 -7.101) 8.689 16.535 ( -2.314 -1.336 5.436) 6.057 16.581 ( 1.815 1.048 14.077) 14.233 17.156 ( 1.092 0.630 -4.895) 5.055 17.294 ( 6.768 3.907 -6.880) 10.412======================= Grid point 122 (39/44) =======================q-point: ( 0.43 0.43 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.674 ( 0.000 -12.737 10.400) 16.444 2.773 ( 0.000 -7.430 8.883) 11.581 2.895 ( 0.000 -2.525 12.425) 12.679 3.107 ( 0.000 -4.080 3.297) 5.246 3.149 ( 0.000 2.742 8.667) 9.090 3.297 ( -0.000 3.124 -2.934) 4.286 3.357 ( 0.000 0.806 5.073) 5.136 3.397 ( 0.000 -2.254 6.830) 7.192 3.524 ( -0.000 -3.524 -5.689) 6.692 3.539 ( 0.000 -9.482 -0.947) 9.529 3.706 ( -0.000 5.546 -2.513) 6.089 3.725 ( 0.000 -0.338 0.273) 0.434 3.935 ( -0.000 8.044 -4.113) 9.034 4.134 ( -0.000 4.669 -3.486) 5.826 4.302 ( 0.000 -6.570 -0.295) 6.576 4.361 ( -0.000 -4.070 -5.878) 7.150 4.674 ( 0.000 1.058 7.549) 7.623 4.737 ( 0.000 -3.200 9.424) 9.952 4.778 ( 0.000 -3.516 0.955) 3.644 4.992 ( 0.000 3.051 1.507) 3.403 5.013 ( 0.000 0.710 3.789) 3.855 5.064 ( -0.000 3.705 -3.053) 4.801 5.145 ( -0.000 8.883 -0.030) 8.883 5.177 ( -0.000 -1.830 -8.402) 8.599 5.185 ( 0.000 2.710 1.096) 2.923 5.378 ( -0.000 5.142 -3.611) 6.284 5.598 ( -0.000 -4.888 -9.887) 11.029 5.652 ( -0.000 -0.416 -0.408) 0.583 5.825 ( -0.000 8.760 -9.502) 12.924 5.826 ( -0.000 3.740 -6.812) 7.772 6.892 ( -0.000 -1.448 -1.942) 2.423 6.914 ( 0.000 0.558 2.920) 2.973 7.118 ( 0.000 -4.889 4.979) 6.978 7.437 ( 0.000 13.437 5.424) 14.491 8.098 ( -0.000 -9.207 -12.633) 15.632 8.350 ( 0.000 -4.399 8.523) 9.591 8.437 ( -0.000 8.886 -16.043) 18.340 8.850 ( -0.000 -2.034 -5.325) 5.700 9.695 ( 0.000 -7.932 11.835) 14.247 9.966 ( 0.000 7.135 5.921) 9.272 10.037 ( 0.000 -5.575 -1.108) 5.684 10.193 ( -0.000 4.771 -1.174) 4.914 10.981 ( -0.000 -5.373 -2.311) 5.849 11.158 ( -0.000 6.231 -1.929) 6.523 11.305 ( -0.000 -3.499 -7.127) 7.940 11.469 ( -0.000 5.928 -6.406) 8.728 11.775 ( 0.000 -3.285 7.174) 7.891 11.818 ( 0.000 -0.371 6.005) 6.017 12.078 ( 0.000 -0.440 1.788) 1.841 12.078 ( 0.000 -1.169 1.634) 2.009 12.339 ( -0.000 -0.160 -1.196) 1.206 12.460 ( -0.000 1.505 -6.881) 7.044 14.499 ( 0.000 0.411 10.198) 10.206 14.905 ( 0.000 -6.356 5.979) 8.727 14.930 ( 0.000 -2.575 2.907) 3.883 15.067 ( -0.000 -0.083 -2.254) 2.256 15.068 ( 0.000 2.170 4.336) 4.849 15.147 ( -0.000 -3.925 -2.676) 4.750 15.300 ( -0.000 6.030 -1.920) 6.328 16.079 ( -0.000 0.535 -15.525) 15.534 16.086 ( 0.000 -9.821 10.544) 14.410 16.299 ( 0.000 -1.297 7.337) 7.451 16.415 ( 0.000 6.759 11.778) 13.580 16.550 ( 0.000 -15.752 -1.672) 15.840 17.055 ( -0.000 13.536 -2.683) 13.799 17.107 ( -0.000 1.820 -8.174) 8.374======================= Grid point 123 (40/44) =======================q-point: (-0.43 0.43 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.559 ( -14.925 -11.814 9.317) 21.193 2.763 ( -13.870 -8.605 16.427) 23.158 2.971 ( -0.390 -8.430 3.971) 9.326 3.021 ( -3.827 -9.000 -11.776) 15.308 3.145 ( 5.597 -4.702 -0.342) 7.318 3.306 ( 3.894 -0.237 -2.881) 4.850 3.420 ( -2.446 -0.903 3.507) 4.370 3.426 ( 0.279 1.034 1.727) 2.032 3.518 ( 2.307 -2.152 6.986) 7.665 3.588 ( 1.362 0.489 8.605) 8.726 3.763 ( -2.778 1.022 1.122) 3.165 3.787 ( -0.252 8.682 4.979) 10.012 3.928 ( -0.246 3.581 4.397) 5.676 4.144 ( 5.630 3.490 -8.689) 10.926 4.158 ( -4.215 -5.582 -5.296) 8.773 4.314 ( 2.315 -0.264 -5.189) 5.688 4.509 ( -15.415 -6.471 0.727) 16.734 4.831 ( 3.990 -7.253 4.504) 9.424 4.903 ( 2.518 5.355 5.786) 8.277 4.953 ( -0.667 -5.867 -9.409) 11.108 5.015 ( -2.246 -0.669 -5.659) 6.125 5.076 ( 4.791 2.307 -0.634) 5.355 5.163 ( 5.863 0.351 5.426) 7.996 5.222 ( -3.533 8.851 1.627) 9.668 5.289 ( 8.243 5.026 -1.286) 9.740 5.413 ( 0.670 4.885 -2.080) 5.352 5.494 ( 5.367 3.165 -5.205) 8.119 5.610 ( -1.077 0.581 -3.828) 4.018 5.651 ( -5.563 6.271 -6.159) 10.403 5.900 ( 9.639 5.135 -13.469) 17.341 6.920 ( -0.463 1.312 5.977) 6.136 6.988 ( 3.224 1.426 3.738) 5.138 7.208 ( 0.064 -1.151 13.117) 13.167 7.695 ( 3.070 12.352 12.136) 17.586 7.823 ( -3.123 -3.800 -15.267) 16.040 8.287 ( -0.696 1.479 -6.670) 6.867 8.466 ( 7.798 -0.138 -3.357) 8.491 8.709 ( -3.658 -5.111 -7.914) 10.106 9.746 ( -6.096 -4.041 11.280) 13.443 9.969 ( -0.151 -6.155 -1.765) 6.405 10.119 ( 5.060 2.382 4.471) 7.160 10.199 ( -2.864 5.040 -0.834) 5.856 10.949 ( 0.140 -2.623 2.471) 3.607 11.178 ( -0.371 0.082 -4.127) 4.145 11.229 ( 1.362 4.728 -0.770) 4.980 11.454 ( 2.544 5.353 -6.850) 9.058 11.824 ( -1.715 -3.726 7.591) 8.629 11.876 ( -1.091 -1.605 5.430) 5.767 12.040 ( -2.045 -2.760 -1.945) 3.947 12.059 ( -0.935 -1.218 -2.830) 3.220 12.326 ( 0.933 0.054 -0.522) 1.071 12.409 ( 0.490 2.548 -5.323) 5.921 14.617 ( -2.600 -0.405 9.899) 10.242 14.843 ( -7.673 -6.150 6.925) 12.028 14.937 ( 1.789 -6.278 -2.190) 6.886 15.014 ( -0.061 -0.702 -3.826) 3.890 15.087 ( -0.801 1.618 -0.050) 1.806 15.151 ( 1.993 -0.939 -1.920) 2.923 15.373 ( 1.822 3.671 6.038) 7.298 15.845 ( -4.609 -0.606 -14.617) 15.339 16.062 ( -7.122 -8.731 8.279) 13.982 16.308 ( -3.270 -10.203 -3.122) 11.160 16.487 ( 5.228 -4.125 9.103) 11.279 16.625 ( -2.328 5.474 10.815) 12.343 17.046 ( 5.121 3.246 -8.261) 10.247 17.129 ( 2.519 9.799 -6.139) 11.834======================= Grid point 124 (41/44) =======================q-point: (-0.29 0.43 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.366 ( -17.829 -9.443 13.766) 24.424 2.573 ( -22.329 -9.316 8.869) 25.768 2.711 ( 0.216 -14.531 -14.201) 20.319 2.879 ( 2.707 -17.226 -1.041) 17.468 3.226 ( 1.879 0.687 6.518) 6.818 3.277 ( 0.390 4.094 -8.259) 9.227 3.426 ( -5.946 4.169 3.086) 7.890 3.484 ( 1.041 3.041 1.471) 3.535 3.599 ( -1.345 2.181 -0.789) 2.682 3.693 ( -2.931 -1.338 10.957) 11.421 3.777 ( 8.132 -2.086 2.835) 8.861 3.917 ( -3.448 4.770 8.820) 10.604 3.959 ( 0.261 -5.182 -11.388) 12.514 4.096 ( 4.636 0.590 3.397) 5.778 4.156 ( 3.645 2.002 0.375) 4.176 4.232 ( -2.824 2.797 -10.002) 10.763 4.291 ( -16.144 -3.940 13.164) 21.200 4.683 ( 2.398 -11.520 -15.084) 19.131 4.801 ( -5.857 -3.088 -4.157) 7.818 4.916 ( 4.718 -7.970 -3.916) 10.055 5.075 ( 3.684 3.280 4.234) 6.501 5.153 ( 5.943 3.112 -4.815) 8.258 5.223 ( -3.967 5.924 1.746) 7.340 5.339 ( 3.605 1.519 -1.279) 4.116 5.417 ( 1.891 5.683 7.741) 9.788 5.491 ( 4.784 8.479 -0.704) 9.761 5.569 ( 2.684 5.632 -4.831) 7.891 5.607 ( 6.019 3.572 -1.368) 7.131 5.666 ( 0.294 3.886 7.246) 8.227 5.843 ( 3.933 0.654 -13.840) 14.403 7.010 ( -0.947 3.471 4.874) 6.058 7.110 ( 7.196 2.337 -0.314) 7.573 7.401 ( -0.124 1.875 13.905) 14.032 7.613 ( 3.687 0.162 -12.555) 13.086 7.997 ( -0.514 7.678 15.095) 16.944 8.241 ( 5.597 1.761 -7.394) 9.439 8.466 ( -8.486 -3.937 -8.017) 12.320 8.536 ( 7.899 -0.218 -3.787) 8.763 9.739 ( -7.445 -2.359 7.438) 10.785 9.885 ( 0.876 -6.474 -3.073) 7.220 10.156 ( -5.837 3.730 0.473) 6.943 10.260 ( 5.683 -0.628 1.223) 5.847 10.985 ( -2.049 1.546 5.034) 5.650 11.128 ( 5.037 -1.144 -6.197) 8.067 11.337 ( 0.276 6.345 6.382) 9.004 11.464 ( 4.675 3.903 -5.743) 8.371 11.856 ( -2.813 -3.641 7.539) 8.833 11.894 ( -2.170 -2.629 3.964) 5.228 11.943 ( -2.884 -3.154 -3.137) 5.302 11.959 ( -1.708 -2.505 -6.731) 7.382 12.357 ( -2.579 2.373 -3.999) 5.318 12.384 ( 4.718 0.774 2.647) 5.465 14.633 ( -8.363 -2.311 8.536) 12.171 14.822 ( -1.714 -4.320 6.785) 8.224 14.853 ( 2.352 -7.600 -4.989) 9.391 14.907 ( -3.583 -2.236 -7.009) 8.183 15.107 ( -1.898 4.789 -0.924) 5.234 15.134 ( 0.245 0.278 1.051) 1.114 15.534 ( 3.879 -1.913 9.590) 10.521 15.601 ( -4.112 -1.509 -10.442) 11.324 15.960 ( -9.534 -4.879 4.586) 11.651 16.123 ( -0.160 -9.956 -5.513) 11.382 16.647 ( -5.820 4.822 -0.693) 7.590 16.702 ( 5.611 -1.052 10.381) 11.847 17.100 ( -0.218 5.097 -4.615) 6.879 17.157 ( 7.509 3.845 -2.618) 8.833======================= Grid point 130 (42/44) =======================q-point: (-0.43 -0.43 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.655 ( 0.000 -16.248 -3.102) 16.541 2.775 ( 0.000 -9.618 1.818) 9.788 2.831 ( 0.000 -21.096 -4.142) 21.499 3.065 ( 0.000 -2.123 0.122) 2.127 3.166 ( 0.000 -6.104 15.936) 17.065 3.208 ( -0.000 0.975 -1.201) 1.547 3.395 ( -0.000 -3.943 -2.742) 4.803 3.438 ( 0.000 -1.091 1.174) 1.603 3.514 ( 0.000 6.869 3.211) 7.582 3.744 ( 0.000 3.794 3.745) 5.331 3.895 ( 0.000 -2.778 10.645) 11.002 3.906 ( -0.000 2.238 -4.145) 4.710 3.973 ( -0.000 4.942 -13.252) 14.143 4.014 ( 0.000 1.924 11.813) 11.969 4.090 ( -0.000 1.762 -4.963) 5.266 4.212 ( -0.000 2.505 -7.756) 8.151 4.621 ( -0.000 -15.530 -13.604) 20.646 4.660 ( 0.000 -6.323 5.018) 8.073 4.794 ( 0.000 -8.563 5.098) 9.966 5.031 ( 0.000 6.586 3.094) 7.277 5.051 ( -0.000 2.296 -3.498) 4.184 5.068 ( -0.000 1.334 -0.212) 1.351 5.097 ( 0.000 0.885 2.663) 2.807 5.242 ( 0.000 3.678 3.199) 4.875 5.354 ( -0.000 7.518 0.023) 7.518 5.439 ( 0.000 7.033 2.111) 7.343 5.481 ( -0.000 4.973 -2.968) 5.791 5.606 ( -0.000 5.269 -4.425) 6.881 5.699 ( -0.000 6.562 -0.799) 6.611 5.705 ( -0.000 3.125 -7.000) 7.666 7.001 ( 0.000 1.087 0.434) 1.171 7.024 ( 0.000 4.747 5.378) 7.173 7.390 ( 0.000 0.048 14.808) 14.808 7.623 ( -0.000 -0.205 -15.470) 15.471 7.963 ( 0.000 11.474 13.995) 18.097 8.128 ( -0.000 10.456 -17.776) 20.623 8.436 ( 0.000 -10.613 8.730) 13.742 8.610 ( -0.000 -4.103 -5.913) 7.197 9.859 ( 0.000 -7.658 -0.360) 7.666 9.909 ( 0.000 -2.767 3.842) 4.735 10.108 ( 0.000 -0.263 0.681) 0.730 10.260 ( -0.000 5.448 -0.904) 5.522 10.996 ( 0.000 -1.036 4.663) 4.777 11.095 ( -0.000 0.614 -3.995) 4.042 11.317 ( 0.000 6.775 3.764) 7.751 11.377 ( -0.000 5.621 -7.846) 9.652 11.896 ( 0.000 -3.741 7.003) 7.940 11.934 ( 0.000 -3.286 5.199) 6.150 11.986 ( -0.000 -3.418 -4.107) 5.343 11.995 ( -0.000 -2.900 -5.524) 6.239 12.309 ( 0.000 -0.546 0.523) 0.756 12.390 ( -0.000 4.566 -2.950) 5.436 14.771 ( 0.000 0.342 10.838) 10.844 14.790 ( -0.000 -7.689 -7.664) 10.856 14.941 ( 0.000 -7.593 5.074) 9.132 14.951 ( -0.000 -2.281 -4.062) 4.658 15.054 ( -0.000 -0.962 -1.663) 1.921 15.139 ( -0.000 1.541 -0.418) 1.597 15.478 ( 0.000 0.608 9.351) 9.371 15.701 ( -0.000 2.699 -14.724) 14.969 16.079 ( 0.000 -14.222 2.601) 14.458 16.244 ( 0.000 -9.279 -1.250) 9.363 16.512 ( 0.000 -2.414 9.781) 10.074 16.868 ( 0.000 5.294 13.127) 14.154 16.881 ( -0.000 3.576 -12.859) 13.347 17.128 ( -0.000 10.290 -5.704) 11.765======================= Grid point 171 (43/44) =======================q-point: ( 0.43 0.43 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 44Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.969 ( 0.000 -0.000 5.120) 5.120 2.969 ( 0.000 -0.000 5.120) 5.120 3.050 ( 0.000 -0.000 23.872) 23.872 3.146 ( -0.000 0.000 -3.250) 3.250 3.146 ( -0.000 0.000 -3.250) 3.250 3.258 ( 0.000 -0.000 4.056) 4.056 3.491 ( 0.000 -0.000 7.072) 7.072 3.491 ( 0.000 -0.000 7.072) 7.072 3.527 ( -0.000 0.000 -9.506) 9.506 3.590 ( -0.000 0.000 -0.114) 0.114 3.590 ( 0.000 -0.000 -0.114) 0.114 3.835 ( 0.000 -0.000 8.344) 8.344 3.835 ( 0.000 -0.000 8.344) 8.344 3.966 ( -0.000 0.000 -14.377) 14.377 4.294 ( -0.000 0.000 -8.577) 8.577 4.294 ( -0.000 0.000 -8.577) 8.577 4.789 ( 0.000 -0.000 8.385) 8.385 4.860 ( 0.000 -0.000 6.067) 6.067 4.936 ( -0.000 -0.000 1.793) 1.793 4.936 ( 0.000 0.000 1.793) 1.793 5.034 ( 0.000 -0.000 1.890) 1.890 5.060 ( 0.000 -0.000 6.366) 6.366 5.060 ( 0.000 -0.000 6.366) 6.366 5.132 ( -0.000 0.000 -4.335) 4.335 5.132 ( -0.000 0.000 -4.335) 4.335 5.250 ( -0.000 0.000 -6.814) 6.814 5.532 ( -0.000 0.000 -14.941) 14.941 5.532 ( -0.000 0.000 -14.941) 14.941 5.640 ( -0.000 0.000 -2.155) 2.155 5.702 ( -0.000 0.000 -4.959) 4.959 6.914 ( 0.000 -0.000 3.232) 3.232 6.945 ( 0.000 -0.000 2.844) 2.844 7.359 ( 0.000 -0.000 12.916) 12.916 7.359 ( 0.000 -0.000 12.916) 12.916 8.041 ( -0.000 0.000 -19.309) 19.309 8.041 ( -0.000 0.000 -19.309) 19.309 8.512 ( 0.000 -0.000 9.900) 9.900 8.817 ( -0.000 0.000 -5.313) 5.313 9.941 ( 0.000 -0.000 7.878) 7.878 9.941 ( 0.000 -0.000 7.878) 7.878 10.102 ( -0.000 0.000 -1.550) 1.550 10.102 ( -0.000 0.000 -1.550) 1.550 11.059 ( -0.000 -0.000 1.374) 1.374 11.059 ( 0.000 -0.000 1.374) 1.374 11.280 ( -0.000 0.000 -7.705) 7.705 11.280 ( -0.000 0.000 -7.705) 7.705 11.900 ( 0.000 -0.000 6.781) 6.781 11.900 ( 0.000 -0.000 6.781) 6.781 12.088 ( -0.000 0.000 -1.564) 1.564 12.088 ( -0.000 0.000 -1.564) 1.564 12.316 ( -0.000 0.000 -1.969) 1.969 12.365 ( -0.000 0.000 -5.251) 5.251 14.638 ( 0.000 -0.000 11.261) 11.261 15.009 ( 0.000 -0.000 3.716) 3.716 15.009 ( 0.000 -0.000 3.716) 3.716 15.011 ( -0.000 0.000 -6.605) 6.605 15.159 ( -0.000 0.000 -3.992) 3.992 15.159 ( -0.000 0.000 -3.992) 3.992 15.210 ( 0.000 -0.000 14.872) 14.872 15.869 ( -0.000 0.000 -17.127) 17.127 16.411 ( 0.000 -0.000 12.270) 12.270 16.411 ( 0.000 -0.000 12.270) 12.270 16.438 ( 0.000 -0.000 10.735) 10.735 16.764 ( -0.000 0.000 -5.279) 5.279 16.764 ( -0.000 0.000 -5.279) 5.279 16.953 ( -0.000 0.000 -12.416) 12.416======================= Grid point 172 (44/44) =======================q-point: (-0.43 0.43 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.840 ( -13.341 -7.702 8.186) 17.445 3.000 ( -5.645 -3.259 -8.599) 10.790 3.065 ( -7.151 -4.128 3.499) 8.968 3.093 ( -0.800 -0.462 2.550) 2.712 3.223 ( -7.821 -4.516 5.553) 10.602 3.320 ( 0.036 0.021 3.029) 3.029 3.399 ( 0.695 0.401 3.310) 3.406 3.480 ( -4.528 -2.614 -1.997) 5.597 3.567 ( -1.555 -0.898 -9.609) 9.775 3.655 ( 5.322 3.073 1.159) 6.254 3.666 ( 8.825 5.095 7.936) 12.916 3.808 ( 2.031 1.173 1.343) 2.703 3.984 ( 2.925 1.689 3.025) 4.534 4.028 ( 2.390 1.380 12.543) 12.843 4.121 ( -3.634 -2.098 -10.665) 11.461 4.174 ( 0.879 0.507 -12.913) 12.953 4.739 ( -14.503 -8.373 9.041) 19.032 4.897 ( -2.847 -1.644 -6.695) 7.459 4.897 ( 2.922 1.687 3.570) 4.912 4.969 ( 0.667 0.385 -3.854) 3.930 5.006 ( -6.889 -3.977 0.022) 7.954 5.082 ( 0.842 0.486 2.520) 2.701 5.102 ( -0.660 -0.381 -0.543) 0.936 5.183 ( 9.708 5.605 1.639) 11.328 5.276 ( 3.227 1.863 -6.261) 7.285 5.289 ( 5.572 3.217 12.621) 14.166 5.327 ( 5.312 3.067 -7.347) 9.571 5.462 ( 5.149 2.973 -8.482) 10.358 5.624 ( -0.049 -0.028 1.396) 1.397 5.687 ( 4.669 2.695 -7.061) 8.884 6.964 ( 0.625 0.361 3.111) 3.194 6.989 ( 2.197 1.269 0.427) 2.573 7.442 ( -3.801 -2.195 17.100) 17.654 7.662 ( -5.068 -2.926 -18.559) 19.460 7.722 ( 8.903 5.140 17.201) 20.038 7.974 ( 10.353 5.977 -19.021) 22.466 8.593 ( -3.320 -1.917 8.299) 9.142 8.686 ( -4.969 -2.869 -7.770) 9.659 9.922 ( -6.000 -3.464 6.672) 9.619 10.018 ( -2.532 -1.462 -3.440) 4.515 10.121 ( 1.063 0.613 -1.776) 2.158 10.127 ( 5.665 3.270 3.695) 7.512 11.033 ( -2.847 -1.644 4.883) 5.886 11.122 ( -1.532 -0.885 -7.580) 7.784 11.186 ( 4.153 2.398 5.991) 7.674 11.283 ( 5.712 3.298 -7.158) 9.733 11.960 ( -1.967 -1.135 6.583) 6.963 11.969 ( -1.527 -0.882 5.610) 5.880 12.028 ( -1.847 -1.066 -4.879) 5.325 12.037 ( -1.485 -0.857 -4.104) 4.448 12.314 ( 1.456 0.841 0.303) 1.708 12.326 ( 0.875 0.505 -2.921) 3.090 14.762 ( -1.992 -1.150 10.336) 10.589 14.903 ( -0.127 -0.074 -9.719) 9.720 14.995 ( -5.884 -3.397 3.627) 7.702 15.053 ( -1.927 -1.113 2.336) 3.227 15.059 ( -1.484 -0.857 -0.684) 1.845 15.128 ( 0.632 0.365 -3.417) 3.494 15.457 ( 3.383 1.953 14.791) 15.298 15.648 ( -0.222 -0.128 -16.512) 16.514 16.322 ( -13.283 -7.669 7.984) 17.291 16.428 ( -10.243 -5.914 -3.452) 12.321 16.640 ( -0.991 -0.572 1.279) 1.716 16.660 ( 2.430 1.403 11.364) 11.705 16.868 ( 10.000 5.773 -6.495) 13.248 16.897 ( 8.719 5.034 -6.577) 12.026=================== 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 3/22638 10.0 2874.268 2874.268 6174.035 0.000 -0.000 -0.000 3/22638 20.0 561.813 561.813 1010.760 0.000 -0.000 -0.000 3/22638 30.0 159.035 159.035 275.239 0.000 -0.000 -0.000 3/22638 40.0 71.850 71.850 127.994 0.000 -0.000 -0.000 3/22638 50.0 42.193 42.193 77.770 0.000 -0.000 -0.000 3/22638 60.0 28.700 28.700 54.366 0.000 -0.000 -0.000 3/22638 70.0 21.346 21.346 41.272 0.000 -0.000 -0.000 3/22638 80.0 16.833 16.833 33.044 0.000 -0.000 -0.000 3/22638 90.0 13.827 13.827 27.450 0.000 -0.000 -0.000 3/22638 100.0 11.700 11.700 23.424 0.000 -0.000 -0.000 3/22638 110.0 10.125 10.125 20.401 0.000 -0.000 -0.000 3/22638 120.0 8.918 8.918 18.055 0.000 -0.000 -0.000 3/22638 130.0 7.965 7.965 16.188 0.000 -0.000 -0.000 3/22638 140.0 7.196 7.196 14.668 0.000 -0.000 -0.000 3/22638 150.0 6.564 6.564 13.410 0.000 -0.000 -0.000 3/22638 160.0 6.034 6.034 12.353 0.000 -0.000 -0.000 3/22638 170.0 5.586 5.586 11.452 0.000 -0.000 -0.000 3/22638 180.0 5.200 5.200 10.676 0.000 -0.000 -0.000 3/22638 190.0 4.866 4.866 10.001 0.000 -0.000 -0.000 3/22638 200.0 4.573 4.573 9.409 0.000 -0.000 -0.000 3/22638 210.0 4.315 4.315 8.885 0.000 -0.000 -0.000 3/22638 220.0 4.085 4.085 8.418 0.000 -0.000 -0.000 3/22638 230.0 3.879 3.879 7.999 0.000 -0.000 -0.000 3/22638 240.0 3.693 3.693 7.621 0.000 -0.000 -0.000 3/22638 250.0 3.525 3.525 7.279 0.000 -0.000 -0.000 3/22638 260.0 3.373 3.373 6.967 0.000 -0.000 -0.000 3/22638 270.0 3.233 3.233 6.681 0.000 -0.000 -0.000 3/22638 280.0 3.105 3.105 6.419 0.000 -0.000 -0.000 3/22638 290.0 2.987 2.987 6.177 0.000 -0.000 -0.000 3/22638 300.0 2.877 2.877 5.954 0.000 -0.000 -0.000 3/22638 310.0 2.776 2.776 5.746 0.000 -0.000 -0.000 3/22638 320.0 2.682 2.682 5.553 0.000 -0.000 -0.000 3/22638 330.0 2.594 2.594 5.373 0.000 -0.000 -0.000 3/22638 340.0 2.512 2.512 5.204 0.000 -0.000 -0.000 3/22638 350.0 2.435 2.435 5.046 0.000 -0.000 -0.000 3/22638 360.0 2.363 2.363 4.898 0.000 -0.000 -0.000 3/22638 370.0 2.295 2.295 4.758 0.000 -0.000 -0.000 3/22638 380.0 2.231 2.231 4.626 0.000 -0.000 -0.000 3/22638 390.0 2.171 2.171 4.502 0.000 -0.000 -0.000 3/22638 400.0 2.113 2.113 4.384 0.000 -0.000 -0.000 3/22638 410.0 2.059 2.059 4.272 0.000 -0.000 -0.000 3/22638 420.0 2.008 2.008 4.166 0.000 -0.000 -0.000 3/22638 430.0 1.959 1.959 4.065 0.000 -0.000 -0.000 3/22638 440.0 1.912 1.912 3.969 0.000 -0.000 -0.000 3/22638 450.0 1.868 1.868 3.878 0.000 -0.000 -0.000 3/22638 460.0 1.826 1.826 3.791 0.000 -0.000 -0.000 3/22638 470.0 1.785 1.785 3.707 0.000 -0.000 -0.000 3/22638 480.0 1.747 1.747 3.627 0.000 -0.000 -0.000 3/22638 490.0 1.710 1.710 3.551 0.000 -0.000 -0.000 3/22638 500.0 1.674 1.674 3.478 0.000 -0.000 -0.000 3/22638 510.0 1.641 1.641 3.408 0.000 -0.000 -0.000 3/22638 520.0 1.608 1.608 3.341 0.000 -0.000 -0.000 3/22638 530.0 1.577 1.577 3.276 0.000 -0.000 -0.000 3/22638 540.0 1.547 1.547 3.214 0.000 -0.000 -0.000 3/22638 550.0 1.518 1.518 3.154 0.000 -0.000 -0.000 3/22638 560.0 1.490 1.490 3.096 0.000 -0.000 -0.000 3/22638 570.0 1.463 1.463 3.041 0.000 -0.000 -0.000 3/22638 580.0 1.437 1.437 2.987 0.000 -0.000 -0.000 3/22638 590.0 1.412 1.412 2.936 0.000 -0.000 -0.000 3/22638 600.0 1.388 1.388 2.886 0.000 -0.000 -0.000 3/22638 610.0 1.365 1.365 2.838 0.000 -0.000 -0.000 3/22638 620.0 1.342 1.342 2.791 0.000 -0.000 -0.000 3/22638 630.0 1.321 1.321 2.746 0.000 -0.000 -0.000 3/22638 640.0 1.300 1.300 2.702 0.000 -0.000 -0.000 3/22638 650.0 1.279 1.279 2.660 0.000 -0.000 -0.000 3/22638 660.0 1.259 1.259 2.619 0.000 -0.000 -0.000 3/22638 670.0 1.240 1.240 2.579 0.000 -0.000 -0.000 3/22638 680.0 1.222 1.222 2.541 0.000 -0.000 -0.000 3/22638 690.0 1.204 1.204 2.503 0.000 -0.000 -0.000 3/22638 700.0 1.186 1.186 2.467 0.000 -0.000 -0.000 3/22638 710.0 1.169 1.169 2.432 0.000 -0.000 -0.000 3/22638 720.0 1.153 1.153 2.398 0.000 -0.000 -0.000 3/22638 730.0 1.137 1.137 2.364 0.000 -0.000 -0.000 3/22638 740.0 1.121 1.121 2.332 0.000 -0.000 -0.000 3/22638 750.0 1.106 1.106 2.301 0.000 -0.000 -0.000 3/22638 760.0 1.091 1.091 2.270 0.000 -0.000 -0.000 3/22638 770.0 1.077 1.077 2.240 0.000 -0.000 -0.000 3/22638 780.0 1.063 1.063 2.211 0.000 -0.000 -0.000 3/22638 790.0 1.049 1.049 2.183 0.000 -0.000 -0.000 3/22638 800.0 1.036 1.036 2.155 0.000 -0.000 -0.000 3/22638 810.0 1.023 1.023 2.128 0.000 -0.000 -0.000 3/22638 820.0 1.010 1.010 2.102 0.000 -0.000 -0.000 3/22638 830.0 0.998 0.998 2.077 0.000 -0.000 -0.000 3/22638 840.0 0.986 0.986 2.052 0.000 -0.000 -0.000 3/22638 850.0 0.974 0.974 2.027 0.000 -0.000 -0.000 3/22638 860.0 0.963 0.963 2.003 0.000 -0.000 -0.000 3/22638 870.0 0.952 0.952 1.980 0.000 -0.000 -0.000 3/22638 880.0 0.941 0.941 1.958 0.000 -0.000 -0.000 3/22638 890.0 0.930 0.930 1.935 0.000 -0.000 -0.000 3/22638 900.0 0.920 0.920 1.914 0.000 -0.000 -0.000 3/22638 910.0 0.909 0.909 1.892 0.000 -0.000 -0.000 3/22638 920.0 0.899 0.899 1.872 0.000 -0.000 -0.000 3/22638 930.0 0.890 0.890 1.851 0.000 -0.000 -0.000 3/22638 940.0 0.880 0.880 1.832 0.000 -0.000 -0.000 3/22638 950.0 0.871 0.871 1.812 0.000 -0.000 -0.000 3/22638 960.0 0.862 0.862 1.793 0.000 -0.000 -0.000 3/22638 970.0 0.853 0.853 1.775 0.000 -0.000 -0.000 3/22638 980.0 0.844 0.844 1.756 0.000 -0.000 -0.000 3/22638 990.0 0.835 0.835 1.738 0.000 -0.000 -0.000 3/22638 1000.0 0.827 0.827 1.721 0.000 -0.000 -0.000 3/22638Thermal conductivity related properties were written into "kappa-m777.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 04:45:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|